#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/23/4322363.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_4322363
loop_
_publ_author_name
'Christopher B. Smith'
'Kia S. Wallwork'
'Jennifer M. Weeks'
'Mark A. Buntine'
'Stephen F. Lincoln'
'Max R. Taylor'
'Kevin P. Wainwright'
_publ_contact_author
;
     Associate Professor Kevin P. Wainwright
     Flinders University of South Australia
     Department of Chemistry
     GPO Box 2100
     Adelaide, 5001
     Australia
;
_publ_section_title
;
 Metal Ion Dependent Molecular Inclusion Chemistry: Inclusion of
 p-Toluenesulfonate and p-Nitrophenolate within the Structure of
 Coordinated
 1,4,7,10-Tetrakis((S)-2-hydroxy-3-phenoxypropyl)-1,4,7,10-tetraazacyclododecane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4986
_journal_page_last               4992
_journal_paper_doi               10.1021/ic990739d
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C44 H60 Cd N4 O8, C7 H7 O3 S, Cl O4'
_chemical_formula_sum            'C51 H67 Cd Cl N4 O15 S'
_chemical_formula_weight         1155.85
_chemical_name_systematic
;
(1,4,7,10--tetrakis((S)--2--hydroxy--3--phenoxypropyl)--1,4,7,10--
tetraazacyclododecane)cadmium(II) perchlorate p--toluenesulfonate         
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             99-01-25
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                111.960(11)
_cell_angle_beta                 91.770(9)
_cell_angle_gamma                113.940(11)
_cell_formula_units_Z            1
_cell_length_a                   10.6400(11)
_cell_length_b                   11.9070(12)
_cell_length_c                   12.1740(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.71
_cell_measurement_theta_min      15.09
_cell_volume                     1276.7(3)
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       CAD4/PC
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           xray_tube
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .001
_diffrn_reflns_av_sigmaI/netI    .043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            .147690+05
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         .759
_refine_diff_density_min         -.425
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.698
_refine_ls_goodness_of_fit_obs   1.696
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     672
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .029
_refine_ls_R_factor_obs          .029
_refine_ls_shift/esd_max         .004
_refine_ls_shift/esd_mean        .0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .038
_refine_ls_wR_factor_obs         .038
_reflns_d_resolution_high        .77
_reflns_d_resolution_low         9.861
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              3
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_observed          4335
_reflns_number_total             5848
_reflns_observed_criterion       refl_observed_if_F____>3.000_sigma(F___)
_cod_data_source_file            ic990739d_2.cif
_cod_data_source_block           kia4
_cod_original_cell_volume        1276.7(2)
_cod_original_sg_symbol_Hall     p_1
_cod_original_formula_sum        'Cd Cl1 S1 O15 N4 C51 H67'
_cod_database_code               4322363
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cd .09264 .10699 .52391 .01588(7) Uani ? ?
C1 -.0172(4) .1119(5) .7761(3) .0249(12) Uani ? ?
C11 .1555(4) .0257(5) .7523(4) .0246(14) Uani ? ?
C12 .2908(4) .1388(5) .7590(3) .0209(12) Uani ? ?
C13 .4157(4) .1445(5) .8282(3) .0231(12) Uani ? ?
C14 .6609(4) .3042(6) .8965(4) .0312(14) Uani ? ?
C15 .7589(5) .4273(6) .9043(4) .0362(15) Uani ? ?
C16 .8906(5) .4957(7) .9839(5) .0464(18) Uani ? ?
C17 .9202(6) .4356(8) 1.0527(5) .054(2) Uani ? ?
C18 .8218(6) .3103(8) 1.0418(5) .052(2) Uani ? ?
C19 .6908(5) .2418(7) .9636(4) .0342(17) Uani ? ?
C2 -.1072(4) .1541(5) .7163(3) .0226(12) Uani ? ?
C21 .0677(4) .3686(4) .7289(3) .0218(12) Uani ? ?
C22 .1940(4) .4253(4) .6763(3) .0185(11) Uani ? ?
C23 .3040(4) .5664(4) .7651(3) .0210(11) Uani ? ?
C24 .3069(4) .7734(4) .9019(3) .0243(12) Uani ? ?
C25 .2286(5) .8426(5) .9482(4) .0359(16) Uani ? ?
C26 .2881(6) .9638(6) 1.0484(5) .0407(18) Uani ? ?
C27 .4304(7) 1.0220(6) 1.1039(5) .0439(18) Uani ? ?
C28 .5074(6) .9523(7) 1.0552(5) .045(2) Uani ? ?
C29 .4491(4) .8302(5) .9552(4) .0299(14) Uani ? ?
C3 -.1355(4) .2279(4) .5610(3) .0203(11) Uani ? ?
C31 -.0683(4) .1403(5) .3061(3) .0214(12) Uani ? ?
C32 .0746(4) .1614(4) .2765(3) .0199(11) Uani ? ?
C33 .1089(4) .2371(5) .1984(3) .0253(13) Uani ? ?
C34 .3131(5) .3501(5) .1338(3) .0262(13) Uani ? ?
C35 .2476(5) .4049(6) .0820(4) .0344(15) Uani ? ?
C36 .3249(7) .5015(8) .0426(5) .052(2) Uani ? ?
C37 .4668(6) .5402(7) .0499(4) .0457(17) Uani ? ?
C38 .5341(5) .4880(6) .0988(4) .0428(17) Uani ? ?
C39 .4573(5) .3916(6) .1424(4) .0361(16) Uani ? ?
C4 -.2104(4) .0932(4) .4499(3) .0213(11) Uani ? ?
C41 .0352(4) -.1960(4) .3255(3) .0215(12) Uani ? ?
C42 .1933(4) -.1189(4) .3715(3) .0182(11) Uani ? ?
C43 .2728(4) -.1820(5) .2875(3) .0258(13) Uani ? ?
C44 .4523(4) -.1673(5) .4228(4) .0237(12) Uani ? ?
C45 .4947(4) -.0857(5) .5465(4) .0266(12) Uani ? ?
C47 .5352(5) -.2584(6) .5773(5) .0357(17) Uani ? ?
C46 .5354(5) -.1331(6) .6226(4) .0341(16) Uani ? ?
C48 .4907(5) -.3400(5) .4534(5) .0320(15) Uani ? ?
C49 .4502(4) -.2943(5) .3767(4) .0283(13) Uani ? ?
C5 -.1777(4) -.0852(5) .2938(3) .0244(12) Uani ? ?
C6 -.1808(4) -.1745(5) .3556(4) .0256(12) Uani ? ?
C7 -.0532(4) -.1985(4) .5057(4) .0238(12) Uani ? ?
C8 -.0817(4) -.1149(5) .6239(4) .0233(12) Uani ? ?
N1 .0327(4) .0239(4) .6868(3) .0199(11) Uani ? ?
N2 -.0327(3) .2274(4) .6455(3) .0179(10) Uani ? ?
N3 -.1103(3) .0601(4) .3762(3) .0198(11) Uani ? ?
N4 -.0379(3) -.1392(4) .4166(3) .0185(10) Uani ? ?
O13 .5357(3) .2495(4) .8178(3) .0375(12) Uani ? ?
O23 .2349(3) .6500(3) .8032(3) .0327(10) Uani ? ?
O33 .2464(3) .2579(4) .1768(3) .0281(10) Uani ? ?
O43 .4183(3) -.1184(3) .3453(3) .0279(10) Uani ? ?
O12 .3019(3) .1114(4) .6359(2) .0220(10) Uani ? ?
O22 .2557(3) .3348(3) .6518(2) .0193(9) Uani ? ?
O32 .1730(3) .2379(4) .3911(3) .0235(10) Uani ? ?
O42 .2316(3) .0163(3) .3837(3) .0215(10) Uani ? ?
S -.46879(10) .33999(11) .49936(9) .0225(3) Uani ? ?
O1 -.5462(4) .3005(5) .3802(3) .0470(15) Uani ? ?
O2 -.4974(4) .4388(4) .5941(4) .0444(13) Uani ? ?
O3 -.4888(4) .2240(4) .5229(4) .0365(12) Uani ? ?
C01 -.2886(4) .4238(4) .4992(3) .0201(11) Uani ? ?
C02 -.2439(4) .3901(5) .3898(4) .0267(13) Uani ? ?
C03 -.1022(5) .4511(5) .3916(4) .0289(14) Uani ? ?
C04 -.0026(5) .5424(6) .4993(5) .0290(15) Uani ? ?
C04' .1521(6) .6074(7) .4980(6) .045(2) Uani ? ?
C05 -.0502(4) .5768(5) .6075(4) .0286(14) Uani ? ?
C06 -.1932(4) .5180(5) .6073(4) .0254(13) Uani ? ?
Cl -.16888(14) -.17658(16) .94213(11) .0452(4) Uani ? ?
O4 -.0959(16) -.1982(16) 1.0321(7) .192(9) Uani ? ?
O5 -.2931(9) -.2797(12) .8956(19) .258(11) Uani ? ?
O6 -.1862(12) -.0639(10) 1.0034(8) .150(5) Uani ? ?
O7 -.0866(8) -.1871(14) .8614(7) .152(6) Uani ? ?
H121 .375(5) .158(5) .635(4) .004(10) Uiso ? ?
H221 .345(6) .388(7) .635(5) .037(15) Uiso ? ?
H321 .262(7) .265(7) .397(5) .035(15) Uiso ? ?
H421 .314(6) .065(6) .418(5) .026(13) Uiso ? ?
H15 .73332 .46590 .85603 .06000 Uiso ? ?
H16 .95299 .57814 .99058 .06000 Uiso ? ?
H17 1.00297 .47881 1.10725 .06000 Uiso ? ?
H18 .83983 .26826 1.08796 .06000 Uiso ? ?
H19 .61978 .15439 .95502 .06000 Uiso ? ?
H25 .12699 .80224 .91099 .06000 Uiso ? ?
H26 .23102 1.01088 1.07761 .06000 Uiso ? ?
H27 .46440 1.10249 1.17475 .06000 Uiso ? ?
H28 .59995 .99154 1.09262 .06000 Uiso ? ?
H29 .50054 .78415 .92261 .06000 Uiso ? ?
H35 .14320 .36985 .07433 .06000 Uiso ? ?
H36 .27319 .53731 .00917 .06000 Uiso ? ?
H37 .51647 .60615 .02098 .06000 Uiso ? ?
H38 .62743 .51291 .10484 .06000 Uiso ? ?
H39 .49778 .35313 .17767 .06000 Uiso ? ?
H45 .49057 -.00158 .57735 .06000 Uiso ? ?
H46 .56009 -.07867 .70738 .06000 Uiso ? ?
H47 .55975 -.29134 .63003 .06000 Uiso ? ?
H48 .48332 -.42898 .42185 .06000 Uiso ? ?
H49 .41666 -.35119 .29100 .06000 Uiso ? ?
H02 -.31489 .32471 .31502 .04000 Uiso ? ?
H03 -.07586 .42886 .31676 .04000 Uiso ? ?
H05 .01180 .63890 .68045 .04000 Uiso ? ?
H06 -.22939 .54015 .68068 .04000 Uiso ? ?
H11 .05838 .18975 .83122 .04000 Uiso ? ?
H12 -.07530 .06294 .81949 .04000 Uiso ? ?
H21 -.13951 .20957 .77792 .04000 Uiso ? ?
H22 -.19372 .07303 .66378 .04000 Uiso ? ?
H31 -.09208 .29541 .53556 .04000 Uiso ? ?
H32 -.20917 .24324 .60217 .04000 Uiso ? ?
H41 -.28098 .09679 .39992 .04000 Uiso ? ?
H42 -.26173 .02157 .47424 .04000 Uiso ? ?
H51 -.13213 -.10180 .23047 .04000 Uiso ? ?
H52 -.27672 -.11278 .25885 .04000 Uiso ? ?
H61 -.22763 -.26818 .29769 .04000 Uiso ? ?
H62 -.24052 -.16597 .41581 .04000 Uiso ? ?
H71 .02773 -.20315 .52527 .04000 Uiso ? ?
H72 -.13277 -.28879 .47090 .04000 Uiso ? ?
H81 -.09840 -.16132 .67601 .04000 Uiso ? ?
H82 -.17169 -.11219 .60492 .04000 Uiso ? ?
H131 .40504 .16362 .91044 .04000 Uiso ? ?
H132 .41424 .05795 .79272 .04000 Uiso ? ?
H111 .13828 .03531 .83232 .04000 Uiso ? ?
H112 .15269 -.06061 .71090 .04000 Uiso ? ?
H211 .09600 .36875 .80331 .04000 Uiso ? ?
H212 .01684 .42283 .74353 .04000 Uiso ? ?
H231 .37125 .60008 .72590 .04000 Uiso ? ?
H232 .33910 .56002 .83305 .04000 Uiso ? ?
H311 -.06925 .22490 .35019 .04000 Uiso ? ?
H312 -.14019 .09285 .23118 .04000 Uiso ? ?
H331 .10332 .32040 .23747 .04000 Uiso ? ?
H332 .03740 .18365 .12270 .04000 Uiso ? ?
H411 .00668 -.19132 .25243 .04000 Uiso ? ?
H412 .00053 -.29031 .30869 .04000 Uiso ? ?
H431 .25968 -.17232 .21497 .04000 Uiso ? ?
H432 .22841 -.27762 .26898 .04000 Uiso ? ?
H42' .21421 -.12162 .44637 .04000 Uiso ? ?
H22' .15756 .42916 .60556 .04000 Uiso ? ?
H12' .28657 .22217 .80047 .04000 Uiso ? ?
H32' .07294 .07586 .23417 .04000 Uiso ? ?
H041 .18200 .53600 .47200 .07000 Uiso ? ?
H042 .20700 .66700 .57901 .07000 Uiso ? ?
H043 .15651 .65084 .44855 .07000 Uiso ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd ? 0 1 -1.005 1.202 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
Cl ? 0 1 .132 .159 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
S ? 0 1 .11 .124 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
O ? 0 15 .008 .006 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
N ? 0 4 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
C ? 0 51 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
H ? 0 67 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H(11) C(1) H(12) 109.2(4) . . . ?
H(11) C(1) N(1) 110.3(4) . . . ?
H(11) C(1) C(2) 107.9(5) . . . ?
H(12) C(1) N(1) 109.7(5) . . . ?
H(12) C(1) C(2) 107.3(4) . . . ?
N(1) C(1) C(2) 112.4(3) . . . ?
H(112) C(11) H(111) 108.0(6) . . . ?
H(112) C(11) C(12) 112.6(5) . . . ?
H(112) C(11) N(1) 106.9(3) . . . ?
H(111) C(11) C(12) 111.7(3) . . . ?
H(111) C(11) N(1) 106.2(4) . . . ?
C(12) C(11) N(1) 111.2(5) . . . ?
H(12') C(12) O(12) 112.7(5) . . . ?
H(12') C(12) C(11) 108.4(4) . . . ?
H(12') C(12) C(13) 108.0(3) . . . ?
O(12) C(12) C(11) 105.4(3) . . . ?
O(12) C(12) C(13) 110.5(4) . . . ?
C(11) C(12) C(13) 111.8(5) . . . ?
H(132) C(13) H(131) 108.4(6) . . . ?
H(132) C(13) O(13) 113.5(4) . . . ?
H(132) C(13) C(12) 108.4(3) . . . ?
H(131) C(13) O(13) 113.3(3) . . . ?
H(131) C(13) C(12) 108.2(4) . . . ?
O(13) C(13) C(12) 104.7(4) . . . ?
O(13) C(14) C(15) 114.6(6) . . . ?
O(13) C(14) C(19) 123.9(5) . . . ?
C(15) C(14) C(19) 121.5(4) . . . ?
H15 C(15) C(14) 118.3(4) . . . ?
H15 C(15) C(16) 121.4(6) . . . ?
C(14) C(15) C(16) 120.3(7) . . . ?
H(16) C(16) C(17) 121.8(5) . . . ?
H(16) C(16) C(15) 119.6(8) . . . ?
C(17) C(16) C(15) 118.6(6) . . . ?
H(17) C(17) C(18) 118.9(9) . . . ?
H(17) C(17) C(16) 120.7(8) . . . ?
C(18) C(17) C(16) 120.4(5) . . . ?
H(18) C(18) C(17) 121.6(6) . . . ?
H(18) C(18) C(19) 116.9(7) . . . ?
C(17) C(18) C(19) 121.5(8) . . . ?
H(19) C(19) C(18) 123.0(8) . . . ?
H(19) C(19) C(14) 119.3(5) . . . ?
C(18) C(19) C(14) 117.7(6) . . . ?
H(21) C(2) H(22) 104.9(4) . . . ?
H(21) C(2) N(2) 110.1(5) . . . ?
H(21) C(2) C(1) 109.5(4) . . . ?
H(22) C(2) N(2) 110.0(4) . . . ?
H(22) C(2) C(1) 109.1(5) . . . ?
N(2) C(2) C(1) 112.9(4) . . . ?
H(211) C(21) H(212) 108.0(4) . . . ?
H(211) C(21) N(2) 107.8(5) . . . ?
H(211) C(21) C(22) 111.2(4) . . . ?
H(212) C(21) N(2) 107.4(4) . . . ?
H(212) C(21) C(22) 110.4(5) . . . ?
N(2) C(21) C(22) 111.8(3) . . . ?
H(22') C(22) O(22) 114.1(3) . . . ?
H(22') C(22) C(21) 106.0(4) . . . ?
H(22') C(22) C(23) 110.0(4) . . . ?
O(22) C(22) C(21) 105.9(4) . . . ?
O(22) C(22) C(23) 108.5(3) . . . ?
C(21) C(22) C(23) 112.4(3) . . . ?
H(231) C(23) H(232) 113.9(4) . . . ?
H(231) C(23) O(23) 109.5(5) . . . ?
H(231) C(23) C(22) 108.8(3) . . . ?
H(232) C(23) O(23) 108.4(3) . . . ?
H(232) C(23) C(22) 108.5(4) . . . ?
O(23) C(23) C(22) 107.6(3) . . . ?
O(23) C(24) C(25) 115.6(4) . . . ?
O(23) C(24) C(29) 124.5(5) . . . ?
C(25) C(24) C(29) 119.9(4) . . . ?
H(25) C(25) C(26) 119.1(6) . . . ?
H(25) C(25) C(24) 120.2(4) . . . ?
C(26) C(25) C(24) 120.6(5) . . . ?
H(26) C(26) C(25) 118.7(6) . . . ?
H(26) C(26) C(27) 120.9(5) . . . ?
C(25) C(26) C(27) 120.4(6) . . . ?
H(27) C(27) C(28) 124.9(7) . . . ?
H(27) C(27) C(26) 116.9(7) . . . ?
C(28) C(27) C(26) 118.1(5) . . . ?
H(28) C(28) C(29) 120.7(8) . . . ?
H(28) C(28) C(27) 117.0(6) . . . ?
C(29) C(28) C(27) 122.3(5) . . . ?
H(29) C(29) C(28) 122.2(5) . . . ?
H(29) C(29) C(24) 119.1(4) . . . ?
C(28) C(29) C(24) 118.7(5) . . . ?
H(31) C(3) H(32) 108.8(5) . . . ?
H(31) C(3) N(2) 111.0(3) . . . ?
H(31) C(3) C(4) 108.6(4) . . . ?
H(32) C(3) N(2) 109.5(4) . . . ?
H(32) C(3) C(4) 106.4(3) . . . ?
N(2) C(3) C(4) 112.4(4) . . . ?
H(311) C(31) H(312) 106.9(6) . . . ?
H(311) C(31) N(3) 108.6(4) . . . ?
H(311) C(31) C(32) 111.0(4) . . . ?
H(312) C(31) N(3) 107.7(4) . . . ?
H(312) C(31) C(32) 109.9(4) . . . ?
N(3) C(31) C(32) 112.5(5) . . . ?
H32' C(32) O(32) 111.7(5) . . . ?
H32' C(32) C(33) 109.0(4) . . . ?
H32' C(32) C(31) 109.1(4) . . . ?
O(32) C(32) C(33) 111.1(3) . . . ?
O(32) C(32) C(31) 105.6(3) . . . ?
C(33) C(32) C(31) 110.3(5) . . . ?
H(331) C(33) H(332) 106.7(6) . . . ?
H(331) C(33) O(33) 112.3(4) . . . ?
H(331) C(33) C(32) 109.7(4) . . . ?
H(332) C(33) O(33) 111.5(4) . . . ?
H(332) C(33) C(32) 108.7(4) . . . ?
O(33) C(33) C(32) 107.9(5) . . . ?
O(33) C(34) C(39) 116.3(6) . . . ?
O(33) C(34) C(35) 124.5(4) . . . ?
C(39) C(34) C(35) 119.3(5) . . . ?
H(35) C(35) C(36) 122.4(8) . . . ?
H(35) C(35) C(34) 117.0(6) . . . ?
C(36) C(35) C(34) 120.6(6) . . . ?
H(36) C(36) C(37) 123.9(8) . . . ?
H(36) C(36) C(35) 116.5(6) . . . ?
C(37) C(36) C(35) 119.6(9) . . . ?
H(37) C(37) C(38) 121.2(6) . . . ?
H(37) C(37) C(36) 117.3(8) . . . ?
C(38) C(37) C(36) 121.5(7) . . . ?
H(38) C(38) C(37) 122.6(7) . . . ?
H(38) C(38) C(39) 117.7(8) . . . ?
C(37) C(38) C(39) 119.7(5) . . . ?
H(39) C(39) C(34) 117.1(6) . . . ?
H(39) C(39) C(38) 123.5(5) . . . ?
C(34) C(39) C(38) 119.4(6) . . . ?
H(42) C(4) H(41) 105.9(3) . . . ?
H(42) C(4) N(3) 110.1(5) . . . ?
H(42) C(4) C(3) 110.0(4) . . . ?
H(41) C(4) N(3) 109.4(4) . . . ?
H(41) C(4) C(3) 109.3(5) . . . ?
N(3) C(4) C(3) 111.9(3) . . . ?
H(411) C(41) H(412) 107.6(3) . . . ?
H(411) C(41) N(4) 107.1(5) . . . ?
H(411) C(41) C(42) 111.7(4) . . . ?
H(412) C(41) N(4) 107.4(4) . . . ?
H(412) C(41) C(42) 111.8(5) . . . ?
N(4) C(41) C(42) 111.0(3) . . . ?
H(42') C(42) O(42) 112.7(3) . . . ?
H(42') C(42) C(41) 107.8(4) . . . ?
H(42') C(42) C(43) 106.7(5) . . . ?
O(42) C(42) C(41) 105.8(4) . . . ?
O(42) C(42) C(43) 110.8(4) . . . ?
C(41) C(42) C(43) 113.1(3) . . . ?
H(431) C(43) H(432) 108.4(3) . . . ?
H(431) C(43) O(43) 112.3(4) . . . ?
H(431) C(43) C(42) 107.4(5) . . . ?
H(432) C(43) O(43) 111.5(5) . . . ?
H(432) C(43) C(42) 106.8(4) . . . ?
O(43) C(43) C(42) 110.1(3) . . . ?
O(43) C(44) C(45) 119.2(5) . . . ?
O(43) C(44) C(49) 120.4(4) . . . ?
C(45) C(44) C(49) 120.3(5) . . . ?
H(45) C(45) C(44) 119.6(6) . . . ?
H(45) C(45) C(46) 121.7(4) . . . ?
C(44) C(45) C(46) 118.6(5) . . . ?
H(47) C(47) C(46) 120.8(5) . . . ?
H(47) C(47) C(48) 119.6(7) . . . ?
C(46) C(47) C(48) 119.5(7) . . . ?
H(46) C(46) C(47) 120.4(7) . . . ?
H(46) C(46) C(45) 118.2(7) . . . ?
C(47) C(46) C(45) 121.4(4) . . . ?
H(48) C(48) C(49) 119.9(5) . . . ?
H(48) C(48) C(47) 120.3(7) . . . ?
C(49) C(48) C(47) 119.8(6) . . . ?
H(49) C(49) C(48) 120.3(6) . . . ?
H(49) C(49) C(44) 119.2(6) . . . ?
C(48) C(49) C(44) 120.4(4) . . . ?
H(51) C(5) H(52) 107.9(4) . . . ?
H(51) C(5) N(3) 110.5(4) . . . ?
H(51) C(5) C(6) 108.5(5) . . . ?
H(52) C(5) N(3) 108.9(5) . . . ?
H(52) C(5) C(6) 107.4(4) . . . ?
N(3) C(5) C(6) 113.4(3) . . . ?
H(61) C(6) H(62) 105.2(4) . . . ?
H(61) C(6) N(4) 110.9(5) . . . ?
H(61) C(6) C(5) 109.6(4) . . . ?
H(62) C(6) N(4) 109.8(4) . . . ?
H(62) C(6) C(5) 108.4(5) . . . ?
N(4) C(6) C(5) 112.7(3) . . . ?
H(71) C(7) H(72) 110.4(6) . . . ?
H(71) C(7) N(4) 109.7(4) . . . ?
H(71) C(7) C(8) 107.6(4) . . . ?
H(72) C(7) N(4) 109.1(4) . . . ?
H(72) C(7) C(8) 107.2(4) . . . ?
N(4) C(7) C(8) 112.8(5) . . . ?
H(81) C(8) H(82) 104.8(4) . . . ?
H(81) C(8) N(1) 110.9(3) . . . ?
H(81) C(8) C(7) 109.6(5) . . . ?
H(82) C(8) N(1) 109.9(5) . . . ?
H(82) C(8) C(7) 108.8(3) . . . ?
N(1) C(8) C(7) 112.6(3) . . . ?
C(8) N(1) C(1) 110.3(3) . . . ?
C(8) N(1) C(11) 111.0(4) . . . ?
C(1) N(1) C(11) 108.5(3) . . . ?
C(2) N(2) C(3) 109.9(3) . . . ?
C(2) N(2) C(21) 109.6(3) . . . ?
C(3) N(2) C(21) 109.9(4) . . . ?
C(31) N(3) C(5) 109.7(3) . . . ?
C(31) N(3) C(4) 110.4(4) . . . ?
C(5) N(3) C(4) 109.6(3) . . . ?
C(7) N(4) C(41) 109.2(4) . . . ?
C(7) N(4) C(6) 108.6(3) . . . ?
C(41) N(4) C(6) 110.0(3) . . . ?
C(14) O(13) C(13) 118.5(5) . . . ?
C(24) O(23) C(23) 117.4(4) . . . ?
C(34) O(33) C(33) 118.3(5) . . . ?
C(44) O(43) C(43) 116.0(4) . . . ?
H(121) O(12) C(12) 109(3) . . . ?
H(221) O(22) C(22) 100(5) . . . ?
H(321) O(32) C(32) 122(4) . . . ?
H(421) O(42) C(42) 110(6) . . . ?
O(3) S O(2) 112.9(3) . . . ?
O(3) S O(1) 112.2(3) . . . ?
O(3) S C(01) 107.1(3) . . . ?
O(2) S O(1) 111.9(3) . . . ?
O(2) S C(01) 105.87(19) . . . ?
O(1) S C(01) 106.3(2) . . . ?
C(06) C(01) C(02) 120.9(4) . . . ?
C(06) C(01) S 119.8(3) . . . ?
C(02) C(01) S 119.3(2) . . . ?
H(02) C(02) C(03) 122.8(4) . . . ?
H(02) C(02) C(01) 118.4(4) . . . ?
C(03) C(02) C(01) 118.8(3) . . . ?
H(03) C(03) C(02) 116.8(4) . . . ?
H(03) C(03) C(04) 121.3(5) . . . ?
C(02) C(03) C(04) 121.9(5) . . . ?
C(03) C(04) C(05) 118.3(4) . . . ?
C(03) C(04) C(04') 120.4(5) . . . ?
C(05) C(04) C(04') 121.2(4) . . . ?
H043 C(04') H(042) 113.8(7) . . . ?
H043 C(04') H041 117.1(7) . . . ?
H043 C(04') C(04) 103.9(7) . . . ?
H(042) C(04') H041 104.0(8) . . . ?
H(042) C(04') C(04) 110.4(6) . . . ?
H041 C(04') C(04) 107.5(6) . . . ?
H(05) C(05) C(06) 118.2(5) . . . ?
H(05) C(05) C(04) 121.1(4) . . . ?
C(06) C(05) C(04) 120.7(3) . . . ?
H(06) C(06) C(01) 118.0(4) . . . ?
H(06) C(06) C(05) 122.6(3) . . . ?
C(01) C(06) C(05) 119.4(4) . . . ?
O(5) Cl O(7) 109.4(9) . . . ?
O(5) Cl O(6) 107.9(7) . . . ?
O(5) Cl O(4) 107.4(11) . . . ?
O(7) Cl O(6) 125.0(9) . . . ?
O(7) Cl O(4) 98.2(8) . . . ?
O(6) Cl O(4) 107.4(8) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C(1) H(11) .924(3) . . ?
C(1) H(12) .979(5) . . ?
C(1) N(1) 1.482(6) . . ?
C(1) C(2) 1.524(8) . . ?
C(11) H(112) .948(6) . . ?
C(11) H(111) .969(4) . . ?
C(11) C(12) 1.493(6) . . ?
C(11) N(1) 1.499(7) . . ?
C(12) H(12') .952(5) . . ?
C(12) O(12) 1.429(5) . . ?
C(12) C(13) 1.514(7) . . ?
C(13) H(132) .950(5) . . ?
C(13) H(131) .962(4) . . ?
C(13) O(13) 1.429(6) . . ?
C(14) O(13) 1.366(5) . . ?
C(14) C(15) 1.377(8) . . ?
C(14) C(19) 1.397(11) . . ?
C(15) H15 .961(7) . . ?
C(15) C(16) 1.402(7) . . ?
C(16) H(16) .905(6) . . ?
C(16) C(17) 1.389(13) . . ?
C(17) H(17) .906(5) . . ?
C(17) C(18) 1.384(11) . . ?
C(18) H(18) .941(9) . . ?
C(18) C(19) 1.389(7) . . ?
C(19) H(19) .970(6) . . ?
C(2) H(21) .973(4) . . ?
C(2) H(22) .984(3) . . ?
C(2) N(2) 1.474(6) . . ?
C(21) H(211) .944(5) . . ?
C(21) H(212) .973(6) . . ?
C(21) N(2) 1.483(5) . . ?
C(21) C(22) 1.520(6) . . ?
C(22) H(22') .957(5) . . ?
C(22) O(22) 1.424(7) . . ?
C(22) C(23) 1.526(4) . . ?
C(23) H(231) .912(4) . . ?
C(23) H(232) .939(5) . . ?
C(23) O(23) 1.419(7) . . ?
C(24) O(23) 1.378(4) . . ?
C(24) C(25) 1.389(9) . . ?
C(24) C(29) 1.396(6) . . ?
C(25) H(25) .995(5) . . ?
C(25) C(26) 1.365(6) . . ?
C(26) H(26) .975(8) . . ?
C(26) C(27) 1.402(9) . . ?
C(27) H(27) .935(5) . . ?
C(27) C(28) 1.388(11) . . ?
C(28) H(28) .914(6) . . ?
C(28) C(29) 1.370(7) . . ?
C(29) H(29) .923(6) . . ?
C(3) H(31) .921(5) . . ?
C(3) H(32) .986(4) . . ?
C(3) N(2) 1.482(7) . . ?
C(3) C(4) 1.519(5) . . ?
C(31) H(311) .952(5) . . ?
C(31) H(312) .979(4) . . ?
C(31) N(3) 1.457(7) . . ?
C(31) C(32) 1.516(6) . . ?
C(32) H32' .946(5) . . ?
C(32) O(32) 1.435(4) . . ?
C(32) C(33) 1.498(8) . . ?
C(33) H(331) .954(6) . . ?
C(33) H(332) .979(4) . . ?
C(33) O(33) 1.432(6) . . ?
C(34) O(33) 1.342(7) . . ?
C(34) C(39) 1.394(7) . . ?
C(34) C(35) 1.400(10) . . ?
C(35) H(35) 1.002(5) . . ?
C(35) C(36) 1.377(11) . . ?
C(36) H(36) .978(10) . . ?
C(36) C(37) 1.377(9) . . ?
C(37) H(37) .949(7) . . ?
C(37) C(38) 1.366(12) . . ?
C(38) H(38) .906(6) . . ?
C(38) C(39) 1.410(9) . . ?
C(39) H(39) .936(7) . . ?
C(4) H(42) .967(5) . . ?
C(4) H(41) .976(5) . . ?
C(4) N(3) 1.494(6) . . ?
C(41) H(411) .960(5) . . ?
C(41) H(412) .962(5) . . ?
C(41) N(4) 1.486(6) . . ?
C(41) C(42) 1.513(5) . . ?
C(42) H(42') .947(5) . . ?
C(42) O(42) 1.438(6) . . ?
C(42) C(43) 1.523(7) . . ?
C(43) H(431) .946(5) . . ?
C(43) H(432) .967(5) . . ?
C(43) O(43) 1.431(5) . . ?
C(44) O(43) 1.386(7) . . ?
C(44) C(45) 1.386(5) . . ?
C(44) C(49) 1.392(8) . . ?
C(45) H(45) .949(6) . . ?
C(45) C(46) 1.389(9) . . ?
C(47) H(47) .946(8) . . ?
C(47) C(46) 1.383(10) . . ?
C(47) C(48) 1.390(7) . . ?
C(46) H(46) .948(4) . . ?
C(48) H(48) .949(6) . . ?
C(48) C(49) 1.379(10) . . ?
C(49) H(49) .963(4) . . ?
C(5) H(51) .925(4) . . ?
C(5) H(52) .993(4) . . ?
C(5) N(3) 1.471(5) . . ?
C(5) C(6) 1.507(8) . . ?
C(6) H(61) .964(4) . . ?
C(6) H(62) .988(5) . . ?
C(6) N(4) 1.489(6) . . ?
C(7) H(71) .914(5) . . ?
C(7) H(72) .975(4) . . ?
C(7) N(4) 1.481(7) . . ?
C(7) C(8) 1.534(6) . . ?
C(8) H(81) .964(6) . . ?
C(8) H(82) .994(5) . . ?
C(8) N(1) 1.471(5) . . ?
O(12) H(121) .75(5) . . ?
O(22) H(221) .98(6) . . ?
O(32) H(321) .86(7) . . ?
O(42) H(421) .82(5) . . ?
S O(3) 1.449(5) . . ?
S O(2) 1.451(4) . . ?
S O(1) 1.451(4) . . ?
S C(01) 1.766(4) . . ?
C(01) C(06) 1.382(5) . . ?
C(01) C(02) 1.399(6) . . ?
C(02) H(02) .977(3) . . ?
C(02) C(03) 1.377(6) . . ?
C(03) H(03) .936(5) . . ?
C(03) C(04) 1.392(6) . . ?
C(04) C(05) 1.402(7) . . ?
C(04) C(04') 1.512(8) . . ?
C(04') H043 .921(9) . . ?
C(04') H(042) .960(6) . . ?
C(04') H041 .974(9) . . ?
C(05) H(05) .920(4) . . ?
C(05) C(06) 1.392(6) . . ?
C(06) H(06) .971(4) . . ?
Cl O(5) 1.301(8) . . ?
Cl O(7) 1.340(9) . . ?
Cl O(6) 1.361(13) . . ?
Cl O(4) 1.480(18) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C(01) C(06) 1.382(5) 1_555 . ?
C(01) C(02) 1.399(6) 1_555 . ?
C(01) S 1.766(4) 1_555 . ?
C(01) H(06) 2.028(4) 1_555 . ?
C(01) H(02) 2.053(4) 1_555 . ?
C(01) C(03) 2.390(6) 1_555 . ?
C(01) C(05) 2.396(5) 1_555 . ?
C(01) O(2) 2.574(6) 1_555 . ?
C(01) O(1) 2.582(5) 1_555 . ?
C(01) O(3) 2.593(6) 1_555 . ?
C(01) C(04) 2.786(6) 1_555 . ?
C(01) H(31) 3.155(5) 1_555 . ?
C(01) H(32) 3.215(6) 1_555 . ?
C(01) H(05) 3.215(3) 1_555 . ?
C(01) H(03) 3.219(4) 1_555 . ?
C(01) H(72) 3.300(5) 1_555 . ?
C(01) C(3) 3.604(8) 1_555 . ?
C(01) H(41) 3.657(5) 1_555 . ?
C(01) H(48) 3.794(6) 1_555 . ?
C(01) H(311) 3.986(5) 1_555 . ?
C(02) H(02) .977(3) 1_555 . ?
C(02) C(03) 1.377(6) 1_555 . ?
C(02) C(01) 1.399(6) 1_555 . ?
C(02) H(03) 1.983(5) 1_555 . ?
C(02) C(06) 2.419(5) 1_555 . ?
C(02) C(04) 2.420(6) 1_555 . ?
C(02) S 2.738(5) 1_555 . ?
C(02) C(05) 2.785(5) 1_555 . ?
C(02) O(1) 2.933(6) 1_555 . ?
C(02) H(31) 3.135(6) 1_555 . ?
C(02) H(311) 3.141(6) 1_555 . ?
C(02) H(72) 3.229(5) 1_555 . ?
C(02) H(06) 3.282(4) 1_555 . ?
C(02) H(41) 3.403(6) 1_555 . ?
C(02) O(3) 3.436(6) 1_555 . ?
C(02) H(39) 3.485(5) 1_555 . ?
C(02) H(27) 3.519(3) 1_555 . ?
C(02) H(18) 3.696(4) 1_555 . ?
C(02) H(05) 3.705(3) 1_555 . ?
C(02) H(32) 3.706(6) 1_555 . ?
C(02) C(3) 3.752(8) 1_555 . ?
C(02) O(2) 3.795(6) 1_555 . ?
C(02) C(04') 3.800(6) 1_555 . ?
C(02) H(312) 3.958(6) 1_555 . ?
C(02) H043 3.964(4) 1_555 . ?
C(02) C(31) 3.967(9) 1_555 . ?
C(03) H(03) .935(5) 1_555 . ?
C(03) C(02) 1.377(6) 1_555 . ?
C(03) C(04) 1.392(6) 1_555 . ?
C(03) H(02) 2.076(4) 1_555 . ?
C(03) C(01) 2.390(6) 1_555 . ?
C(03) C(05) 2.398(6) 1_555 . ?
C(03) C(04') 2.521(6) 1_555 . ?
C(03) H043 2.655(4) 1_555 . ?
C(03) H(311) 2.719(6) 1_555 . ?
C(03) C(06) 2.772(6) 1_555 . ?
C(03) H041 2.779(5) 1_555 . ?
C(03) H(31) 3.016(6) 1_555 . ?
C(03) H(72) 3.038(6) 1_555 . ?
C(03) H(05) 3.239(4) 1_555 . ?
C(03) H(042) 3.305(4) 1_555 . ?
C(03) H(412) 3.370(6) 1_555 . ?
C(03) H(18) 3.397(4) 1_555 . ?
C(03) H(331) 3.400(6) 1_555 . ?
C(03) H(71) 3.426(5) 1_555 . ?
C(03) C(31) 3.624(9) 1_555 . ?
C(03) C(7) 3.669(8) 1_555 . ?
C(03) H(06) 3.742(5) 1_555 . ?
C(03) H(17) 3.761(5) 1_555 . ?
C(03) H(312) 3.807(6) 1_555 . ?
C(03) C(3) 3.850(8) 1_555 . ?
C(03) C(18) 3.867(7) 1_555 . ?
C(03) H(22') 3.891(6) 1_555 . ?
C(03) H(41) 3.904(6) 1_555 . ?
C(04) C(03) 1.392(6) 1_555 . ?
C(04) C(05) 1.402(7) 1_555 . ?
C(04) C(04') 1.512(8) 1_555 . ?
C(04) H043 1.950(6) 1_555 . ?
C(04) H041 2.030(6) 1_555 . ?
C(04) H(05) 2.036(5) 1_555 . ?
C(04) H(03) 2.041(5) 1_555 . ?
C(04) H(042) 2.055(4) 1_555 . ?
C(04) C(02) 2.421(6) 1_555 . ?
C(04) C(06) 2.428(7) 1_555 . ?
C(04) C(01) 2.786(6) 1_555 . ?
C(04) H(71) 2.805(7) 1_555 . ?
C(04) H(31) 2.911(7) 1_555 . ?
C(04) H(72) 2.971(8) 1_555 . ?
C(04) H(22') 3.071(8) 1_555 . ?
C(04) H(311) 3.272(6) 1_555 . ?
C(04) C(7) 3.313(10) 1_555 . ?
C(04) H(02) 3.316(4) 1_555 . ?
C(04) H(06) 3.319(6) 1_555 . ?
C(04) H(412) 3.572(8) 1_555 . ?
C(04) H(212) 3.778(7) 1_555 . ?
C(04) C(3) 3.803(9) 1_555 . ?
C(04) H(331) 3.842(6) 1_555 . ?
C(04) O(23) 3.869(7) 1_555 . ?
C(04) C(22) 3.911(9) 1_555 . ?
C(04) H(81) 3.935(6) 1_555 . ?
C(04) H(112) 4.000(5) 1_555 . ?
C(05) H(05) .920(4) 1_555 . ?
C(05) C(06) 1.392(6) 1_555 . ?
C(05) C(04) 1.402(7) 1_555 . ?
C(05) H(06) 2.083(5) 1_555 . ?
C(05) C(01) 2.396(5) 1_555 . ?
C(05) C(03) 2.398(6) 1_555 . ?
C(05) C(04') 2.539(8) 1_555 . ?
C(05) H(042) 2.591(4) 1_555 . ?
C(05) C(02) 2.785(5) 1_555 . ?
C(05) H(31) 2.960(6) 1_555 . ?
C(05) H(71) 2.967(6) 1_555 . ?
C(05) H(72) 3.023(7) 1_555 . ?
C(05) H043 3.054(5) 1_555 . ?
C(05) H041 3.113(5) 1_555 . ?
C(05) H(212) 3.142(7) 1_555 . ?
C(05) H(81) 3.171(6) 1_555 . ?
C(05) H(03) 3.255(4) 1_555 . ?
C(05) H(22') 3.332(6) 1_555 . ?
C(05) C(7) 3.352(9) 1_555 . ?
C(05) O(23) 3.390(6) 1_555 . ?
C(05) O(7) 3.473(12) 1_555 . ?
C(05) H(25) 3.529(4) 1_555 . ?
C(05) H(32) 3.604(6) 1_555 . ?
C(05) H(112) 3.617(5) 1_555 . ?
C(05) C(3) 3.682(8) 1_555 . ?
C(05) C(8) 3.752(9) 1_555 . ?
C(05) H(02) 3.762(4) 1_555 . ?
C(05) C(21) 3.881(9) 1_555 . ?
C(05) C(22) 3.937(8) 1_555 . ?
C(06) H(06) .971(4) 1_555 . ?
C(06) C(01) 1.382(5) 1_555 . ?
C(06) C(05) 1.392(6) 1_555 . ?
C(06) H(05) 1.999(4) 1_555 . ?
C(06) C(02) 2.419(5) 1_555 . ?
C(06) C(04) 2.428(7) 1_555 . ?
C(06) S 2.730(4) 1_555 . ?
C(06) C(03) 2.772(6) 1_555 . ?
C(06) O(2) 2.961(6) 1_555 . ?
C(06) H(31) 3.096(6) 1_555 . ?
C(06) H(32) 3.183(6) 1_555 . ?
C(06) H(72) 3.192(6) 1_555 . ?
C(06) H(81) 3.276(5) 1_555 . ?
C(06) H(02) 3.287(4) 1_555 . ?
C(06) H15 3.365(5) 1_555 . ?
C(06) O(3) 3.373(5) 1_555 . ?
C(06) O(7) 3.408(11) 1_555 . ?
C(06) H(212) 3.501(6) 1_555 . ?
C(06) C(3) 3.593(8) 1_555 . ?
C(06) H(03) 3.706(4) 1_555 . ?
C(06) H(71) 3.720(5) 1_555 . ?
C(06) C(7) 3.781(8) 1_555 . ?
C(06) O(1) 3.817(5) 1_555 . ?
C(06) C(04') 3.819(8) 1_555 . ?
C(06) O(5) 3.904(18) 1_555 . ?
C(06) C(8) 3.959(8) 1_555 . ?
C(06) H(042) 3.976(4) 1_555 . ?
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
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
? .930062
