#============================================================================== 



data_New_Global_Publ_Block



_audit_update_record

;

2012-04-06 # Formatted by publCIF

;



# Added by publCIF - use a unique identifier for each data block



#==============================================================================





# SUBMISSION DETAILS



_publ_contact_author_name            

'Kan Ueji'   # Name of author for correspondence

_publ_contact_author_address             # Address of author for correspondence



;

Department of Chemistry, Faculty of Science, Tokyo University of Science, 1-3

 Kagurazaka, Shinjuku, Tokyo 162-8601, Japan

;



_publ_contact_author_email           'jb111626@ed.tus.ac.jp'

_publ_contact_author_fax             ?

_publ_contact_author_phone           '+81 3 5228 8256'



_publ_contact_letter

;

Please consider this CIF for publication. I certify that this contibution is the

original work of those listed as authors; that it has not been published

before (in any language or medium) and is not being considered for publication

elsewhere; that all authors concur with and are aware of the submission; that

all workers involved in the study are listed as authors or given proper credit

in the acknowledgements; that I have obtained permission for and acknowledged

the source of any excerpts from other copyright works; and that to the best of

my knowledge the paper contains no statements which are libellous, unlawful or

in any way actionable. All coauthors have made significant scientific

contributions to the work reported, including the ideas and their execution,

and share responsibility and accountability for the results.

;

   

_publ_requested_journal              'X-Ray Structure Analysis Online'

_publ_requested_category             ?   



#==============================================================================



# TITLE AND AUTHOR LIST



_publ_section_title

;\

Crystal Structure of Triethylammonium Salt of

3-carboxymethyl-5-[2-(3-decyl-2-benzothiazolidene)ethylidene]-2-thioxo-4-\

thiazolidinone

;

_publ_section_title_footnote  # remove if not required

.         

 

# The loop structure below should contain the names and addresses of all 

# authors, in the required order of publication. Repeat as necessary.



# NB if using publCIF, the Author database tool might prove useful

# (see the Tools menu in publCIF)



loop_

_publ_author_name

_publ_author_address

_publ_author_footnote

_publ_author_email

'Ueji, Kan'

;

Department of Chemistry, Faculty of Science, Tokyo University of Science, 1-3

Kagurazaka, Shinjuku, Tokyo 162-8601, Japan

;

;

?

;

;

jb111626@ed.tus.ac.jp

;

'Tomono, Kazuaki'

;

Department of Applied Chemistry, Yamaguchi University, 2-16-1 Tokiwadai, Ube,

Yamaguchi 755-8611, Japan

;

.

.

'Miyamura, Kazuo'

;

Department of Chemistry, Faculty of Science, Tokyo University of Science, 1-3

Kagurazaka, Shinjuku, Tokyo 162-8601, Japan

;

.

.







#==============================================================================



# TEXT



_publ_section_synopsis

.

_publ_section_abstract

;

(type here to add abstract)

;

_publ_section_comment

;

(type here to add)

;

_publ_section_acknowledgements 	# remove if not required

;

(type here to add acknowledgements)

;

_publ_section_references

;

(type here to add)

;

_publ_section_figure_captions

;



;

_publ_section_exptl_prep

;

(type here to add preparation details)

;

_publ_section_exptl_refinement

;

(type here to add refinement details)

;

#==============================================================================







  

data_mc10m10 





_refine_ls_number_constraints   ?

#Added by publCIF





 

_audit_creation_method            SHELXL-97 

_chemical_name_systematic 

;



; 

_chemical_name_common             ? 

_chemical_melting_point           ? 

_chemical_formula_moiety          

'C24 H30 N2 O3 S3, C24 H29 N2 O3 S3, C6 H16 N' 

_chemical_formula_sum 

 'C54 H75 N5 O6 S6' 

_chemical_formula_weight          1082.55 

 

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' 

 

_symmetry_cell_setting           'Triclinic'

_symmetry_space_group_name_H-M   'P-1   '

loop_ 

 _symmetry_equiv_pos_as_xyz 

 'x, y, z' 

 '-x, -y, -z' 

 

_cell_length_a                    11.7107(13) 

_cell_length_b                    15.5659(17) 

_cell_length_c                    15.9742(17) 

_cell_angle_alpha                 89.029(2) 

_cell_angle_beta                  84.925(2) 

_cell_angle_gamma                 76.510(2) 

_cell_volume                      2820.4(5) 

_cell_formula_units_Z             2 

_cell_measurement_temperature     173 

_cell_measurement_reflns_used    4350

_cell_measurement_theta_min        2.27

_cell_measurement_theta_max       27.39

_exptl_crystal_description        'block'

_exptl_crystal_colour             'purple'

_exptl_crystal_size_max           0.26 

_exptl_crystal_size_mid           0.20 

_exptl_crystal_size_min           0.17 

_exptl_crystal_density_meas       ? 

_exptl_crystal_density_diffrn     1.275 

_exptl_crystal_density_method     'not measured' 

_exptl_crystal_F_000              1156 

_exptl_absorpt_coefficient_mu     0.294 

_exptl_absorpt_correction_type    analytical

_exptl_absorpt_correction_T_min   0.9274 

_exptl_absorpt_correction_T_max   0.9516 

_exptl_absorpt_process_details    

;

XPREP; Bruker AXS 2000

;

_exptl_special_details 

; 

?

; 

 

_diffrn_ambient_temperature       173 

_diffrn_radiation_wavelength      0.71073 

_diffrn_radiation_type            MoK\a 

_diffrn_radiation_source          'fine-focus sealed tube' 

_diffrn_radiation_monochromator   graphite 

_diffrn_measurement_device_type   'Bruker APEX CCD area detector' 

_diffrn_measurement_method        'phi and omega scans' 

_diffrn_detector_area_resol_mean  8.366

_diffrn_standards_number          ? 

_diffrn_standards_interval_count  ? 

_diffrn_standards_interval_time   ? 

_diffrn_standards_decay_%         ? 

_diffrn_reflns_number             17085 

_diffrn_reflns_av_R_equivalents   0.0747 

_diffrn_reflns_av_sigmaI/netI     0.0869 

_diffrn_reflns_limit_h_min        -14 

_diffrn_reflns_limit_h_max        15 

_diffrn_reflns_limit_k_min        -18 

_diffrn_reflns_limit_k_max        20 

_diffrn_reflns_limit_l_min        -20 

_diffrn_reflns_limit_l_max        11 

_diffrn_reflns_theta_min          1.28 

_diffrn_reflns_theta_max          27.50 

_reflns_number_total              12016 

_reflns_number_gt                 8097 

_reflns_threshold_expression      >2sigma(I) 

 

_computing_data_collection        'SMART (Bruker AXS, 2000)'

_computing_cell_refinement        'SMART (Bruker AXS, 2000)'

_computing_data_reduction         'SAINT (Bruker AXS, 2003)'

_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'

_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics     

	'ORTEPIII (Burnett & Johnson, 1996) and MERCURY (CCDC, 2002)'

_computing_publication_material   'XCIF (Bruker AXS, 2001)' 

_refine_special_details 

; 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 

 goodness of fit S are based on F², conventional R-factors R are based 

 on F, with F set to zero for negative F². The threshold expression of 

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 

 not relevant to the choice of reflections for refinement.  R-factors based 

 on F² are statistically about twice as large as those based on F, and R- 

 factors based on ALL data will be even larger. 

; 

 

_refine_ls_structure_factor_coef  Fsqd  

_refine_ls_matrix_type            full 

_refine_ls_weighting_scheme       calc  

_refine_ls_weighting_details 

 'calc w=1/[σ²(Fo²)+(0.1365P)²+5.2651P] where P=(Fo²+2Fc²)/3' 

_atom_sites_solution_primary      direct 

_atom_sites_solution_secondary    difmap 

_atom_sites_solution_hydrogens    geom 

_refine_ls_hydrogen_treatment     mixed

_refine_ls_extinction_method      none 

_refine_ls_extinction_coef        ? 

_refine_ls_number_reflns          12016 

_refine_ls_number_parameters      653 

_refine_ls_number_restraints      85 

_refine_ls_R_factor_all           0.1390 

_refine_ls_R_factor_gt            0.0970 

_refine_ls_wR_factor_ref          0.2821 

_refine_ls_wR_factor_gt           0.2460 

_refine_ls_goodness_of_fit_ref    1.041 

_refine_ls_restrained_S_all       1.080 

_refine_ls_shift/su_max           0.000 

_refine_ls_shift/su_mean          0.000 

 

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_symetry_multiplicity 

 _atom_site_calc_flag 

 _atom_site_refinement_flags 

 _atom_site_disorder_assembly 

 _atom_site_disorder_group 

C1 C 0.6783(5) -0.1123(3) 0.7542(3) 0.0371(11) Uani 1 1 d . . . 

C2 C 0.6954(6) -0.1548(4) 0.8289(4) 0.0518(15) Uani 1 1 d . . . 

H2 H 0.7357 -0.2152 0.8307 0.062 Uiso 1 1 calc R . . 

C3 C 0.6525(6) -0.1076(4) 0.9016(4) 0.0606(17) Uani 1 1 d . . . 

H3 H 0.6623 -0.1361 0.9544 0.073 Uiso 1 1 calc R . . 

C4 C 0.5958(6) -0.0200(4) 0.8991(4) 0.0615(17) Uani 1 1 d . . . 

H4 H 0.5702 0.0115 0.9504 0.074 Uiso 1 1 calc R . . 

C5 C 0.5752(5) 0.0235(4) 0.8243(4) 0.0488(14) Uani 1 1 d . . . 

H5 H 0.5334 0.0836 0.8231 0.059 Uiso 1 1 calc R . . 

C6 C 0.6178(5) -0.0239(3) 0.7502(3) 0.0383(11) Uani 1 1 d . . . 

C7 C 0.6630(4) -0.0522(3) 0.6079(3) 0.0361(11) Uani 1 1 d . . . 

C8 C 0.6723(5) -0.0364(3) 0.5221(3) 0.0410(12) Uani 1 1 d . . . 

H8 H 0.6401 0.0215 0.5028 0.049 Uiso 1 1 calc R . . 

C9 C 0.7262(5) -0.1008(4) 0.4634(3) 0.0415(12) Uani 1 1 d . . . 

H9 H 0.7555 -0.1583 0.4846 0.050 Uiso 1 1 calc R . . 

C10 C 0.7419(5) -0.0908(3) 0.3780(3) 0.0390(11) Uani 1 1 d . . . 

C11 C 0.7943(5) -0.1621(3) 0.3208(3) 0.0381(11) Uani 1 1 d . . . 

C12 C 0.7474(5) -0.0425(4) 0.2259(4) 0.0433(12) Uani 1 1 d . . . 

C13 C 0.8473(5) -0.1871(4) 0.1667(3) 0.0393(12) Uani 1 1 d . . . 

H13A H 0.9064 -0.2381 0.1862 0.047 Uiso 1 1 calc R . . 

H13B H 0.8885 -0.1543 0.1251 0.047 Uiso 1 1 calc R . . 

C14 C 0.7546(4) -0.2204(3) 0.1247(3) 0.0348(11) Uani 1 1 d . . . 

C15 C 0.5376(5) 0.0957(3) 0.6513(3) 0.0379(11) Uani 1 1 d . . . 

H15A H 0.4693 0.1097 0.6940 0.045 Uiso 1 1 calc R . . 

H15B H 0.5065 0.0946 0.5958 0.045 Uiso 1 1 calc R . . 

C16 C 0.6031(5) 0.1683(3) 0.6515(4) 0.0408(12) Uani 1 1 d . . . 

H16A H 0.6623 0.1611 0.6023 0.049 Uiso 1 1 calc R . . 

H16B H 0.6453 0.1641 0.7030 0.049 Uiso 1 1 calc R . . 

C17 C 0.5183(5) 0.2590(3) 0.6481(4) 0.0412(12) Uani 1 1 d . . . 

H17A H 0.4715 0.2608 0.5992 0.049 Uiso 1 1 calc R . . 

H17B H 0.4628 0.2673 0.6994 0.049 Uiso 1 1 calc R . . 

C18 C 0.5800(5) 0.3344(3) 0.6415(4) 0.0462(13) Uani 1 1 d . . . 

H18A H 0.6357 0.3259 0.5903 0.055 Uiso 1 1 calc R . . 

H18B H 0.6267 0.3325 0.6905 0.055 Uiso 1 1 calc R . . 

C19 C 0.4961(5) 0.4253(3) 0.6380(4) 0.0478(14) Uani 1 1 d . . . 

H19A H 0.4575 0.4302 0.5849 0.057 Uiso 1 1 calc R . . 

H19B H 0.4338 0.4306 0.6850 0.057 Uiso 1 1 calc R . . 

C20 C 0.5562(6) 0.5008(4) 0.6432(5) 0.0638(19) Uani 1 1 d . . . 

H20A H 0.6151 0.4976 0.5942 0.077 Uiso 1 1 calc R . . 

H20B H 0.5989 0.4939 0.6946 0.077 Uiso 1 1 calc R . . 

C21 C 0.4717(6) 0.5907(4) 0.6449(5) 0.0630(18) Uani 1 1 d . . . 

H21A H 0.4044 0.5904 0.6869 0.076 Uiso 1 1 calc R . . 

H21B H 0.4404 0.6025 0.5892 0.076 Uiso 1 1 calc R . . 

C22 C 0.5300(7) 0.6651(4) 0.6665(6) 0.075(2) Uani 1 1 d . . . 

H22A H 0.6010 0.6624 0.6272 0.090 Uiso 1 1 calc R . . 

H22B H 0.5558 0.6557 0.7240 0.090 Uiso 1 1 calc R . . 

C23 C 0.4475(7) 0.7572(4) 0.6618(5) 0.070(2) Uani 1 1 d . . . 

H23A H 0.3681 0.7561 0.6883 0.084 Uiso 1 1 calc R . . 

H23B H 0.4782 0.8005 0.6926 0.084 Uiso 1 1 calc R . . 

C24 C 0.4397(10) 0.7840(6) 0.5720(5) 0.098(3) Uani 1 1 d . . . 

H24A H 0.4193 0.7372 0.5403 0.147 Uiso 1 1 calc R . . 

H24B H 0.5158 0.7937 0.5485 0.147 Uiso 1 1 calc R . . 

H24C H 0.3787 0.8387 0.5683 0.147 Uiso 1 1 calc R . . 

C25 C 0.8341(4) -0.4750(3) -0.6901(3) 0.0332(10) Uani 1 1 d . . . 

C26 C 0.8161(5) -0.4311(4) -0.7659(3) 0.0443(13) Uani 1 1 d . . . 

H26 H 0.7968 -0.3684 -0.7680 0.053 Uiso 1 1 calc R . . 

C27 C 0.8269(5) -0.4814(4) -0.8388(3) 0.0464(14) Uani 1 1 d . . . 

H27 H 0.8140 -0.4528 -0.8913 0.056 Uiso 1 1 calc R . . 

C28 C 0.8560(6) -0.5715(5) -0.8352(3) 0.0526(15) Uani 1 1 d . . . 

H28 H 0.8623 -0.6045 -0.8856 0.063 Uiso 1 1 calc R . . 

C29 C 0.8767(7) -0.6164(4) -0.7601(4) 0.0575(17) Uani 1 1 d . . . 

H29 H 0.8991 -0.6791 -0.7585 0.069 Uiso 1 1 calc R . . 

C30 C 0.8634(5) -0.5662(4) -0.6878(3) 0.0425(13) Uani 1 1 d . . . 

C31 C 0.8625(5) -0.5342(3) -0.5465(3) 0.0354(11) Uani 1 1 d . . . 

C32 C 0.8726(5) -0.5503(3) -0.4614(3) 0.0366(11) Uani 1 1 d . . . 

H32 H 0.8900 -0.6099 -0.4429 0.044 Uiso 1 1 calc R . . 

C33 C 0.8585(4) -0.4831(3) -0.4017(3) 0.0306(10) Uani 1 1 d . . . 

H33 H 0.8422 -0.4239 -0.4213 0.037 Uiso 1 1 calc R . . 

C34 C 0.8663(4) -0.4958(3) -0.3168(3) 0.0289(10) Uani 1 1 d . . . 

C35 C 0.8490(4) -0.4259(3) -0.2568(3) 0.0312(10) Uani 1 1 d . . . 

C36 C 0.8845(4) -0.5518(3) -0.1694(3) 0.0310(10) Uani 1 1 d . . . 

C37 C 0.8319(4) -0.4049(3) -0.1026(3) 0.0360(11) Uani 1 1 d . . . 

H37A H 0.8582 -0.3497 -0.1151 0.043 Uiso 1 1 calc R . . 

H37B H 0.8734 -0.4340 -0.0546 0.043 Uiso 1 1 calc R . . 

C38 C 0.6984(4) -0.3827(3) -0.0788(3) 0.0344(11) Uani 1 1 d . . . 

C39 C 0.9567(6) -0.7054(6) -0.5844(5) 0.097(3) Uani 1 1 d DU . . 

H39A H 1.0086 -0.7345 -0.6332 0.116 Uiso 1 1 calc R . . 

H39B H 1.0012 -0.7093 -0.5341 0.116 Uiso 1 1 calc R . . 

C40 C 0.8524(7) -0.7352(7) -0.5701(5) 0.119(3) Uani 1 1 d DU . . 

H40A H 0.8148 -0.7410 -0.6222 0.143 Uiso 1 1 calc R . . 

H40B H 0.7946 -0.6996 -0.5277 0.143 Uiso 1 1 calc R . . 

C41 C 0.9244(11) -0.8333(4) -0.5326(5) 0.104(3) Uani 1 1 d DU . . 

H41A H 0.8855 -0.8800 -0.5482 0.124 Uiso 1 1 calc R . . 

H41B H 1.0064 -0.8481 -0.5589 0.124 Uiso 1 1 calc R . . 

C42 C 0.9262(6) -0.8312(3) -0.4371(3) 0.0500(15) Uani 1 1 d U . . 

H42A H 0.9893 -0.8030 -0.4225 0.060 Uiso 1 1 calc R . . 

H42B H 0.8500 -0.7954 -0.4119 0.060 Uiso 1 1 calc R . . 

C43 C 0.9470(5) -0.9235(3) -0.4011(3) 0.0404(12) Uani 1 1 d . . . 

H43A H 1.0274 -0.9562 -0.4216 0.048 Uiso 1 1 calc R . . 

H43B H 0.8907 -0.9539 -0.4233 0.048 Uiso 1 1 calc R . . 

C44 C 0.9347(5) -0.9287(3) -0.3058(3) 0.0361(11) Uani 1 1 d . . . 

H44A H 0.8520 -0.9022 -0.2850 0.043 Uiso 1 1 calc R . . 

H44B H 0.9853 -0.8937 -0.2827 0.043 Uiso 1 1 calc R . . 

C45 C 0.9690(5) -1.0230(3) -0.2740(3) 0.0405(12) Uani 1 1 d . . . 

H45A H 0.9206 -1.0581 -0.2996 0.049 Uiso 1 1 calc R . . 

H45B H 1.0524 -1.0483 -0.2938 0.049 Uiso 1 1 calc R . . 

C46 C 0.9547(5) -1.0336(4) -0.1792(3) 0.0456(13) Uani 1 1 d . . . 

H46A H 0.8699 -1.0153 -0.1597 0.055 Uiso 1 1 calc R . . 

H46B H 0.9956 -0.9935 -0.1528 0.055 Uiso 1 1 calc R . . 

C47 C 1.0031(6) -1.1277(4) -0.1496(4) 0.0596(17) Uani 1 1 d . . . 

H47A H 0.9605 -1.1675 -0.1746 0.072 Uiso 1 1 calc R . . 

H47B H 1.0873 -1.1467 -0.1705 0.072 Uiso 1 1 calc R . . 

C48 C 0.9919(8) -1.1373(6) -0.0555(5) 0.087(3) Uani 1 1 d . . . 

H48A H 0.9105 -1.1114 -0.0336 0.130 Uiso 1 1 calc R . . 

H48B H 1.0451 -1.1065 -0.0309 0.130 Uiso 1 1 calc R . . 

H48C H 1.0129 -1.2000 -0.0408 0.130 Uiso 1 1 calc R . . 

C49 C 0.4201(8) 0.6070(7) 0.0811(6) 0.096(2) Uani 1 1 d DU . . 

H49A H 0.3456 0.6214 0.1179 0.115 Uiso 1 1 calc R . . 

H49B H 0.4172 0.5569 0.0447 0.115 Uiso 1 1 calc R . . 

C50 C 0.5142(8) 0.5807(7) 0.1312(6) 0.100(3) Uani 1 1 d DU . . 

H50A H 0.5881 0.5636 0.0952 0.150 Uiso 1 1 calc R . . 

H50B H 0.5028 0.5303 0.1659 0.150 Uiso 1 1 calc R . . 

H50C H 0.5177 0.6299 0.1677 0.150 Uiso 1 1 calc R . . 

C51 C 0.3590(6) 0.6767(5) -0.0425(5) 0.0733(18) Uani 1 1 d DU . . 

H51A H 0.2757 0.6861 -0.0195 0.088 Uiso 1 1 calc R . . 

H51B H 0.3853 0.6146 -0.0619 0.088 Uiso 1 1 calc R . . 

C52 C 0.3652(9) 0.7353(8) -0.1161(6) 0.114(3) Uani 1 1 d U . . 

H52A H 0.3400 0.7972 -0.0978 0.171 Uiso 1 1 calc R . . 

H52B H 0.3131 0.7238 -0.1572 0.171 Uiso 1 1 calc R . . 

H52C H 0.4464 0.7238 -0.1420 0.171 Uiso 1 1 calc R . . 

C53 C 0.3985(7) 0.7767(7) 0.0596(7) 0.106(2) Uani 1 1 d DU . . 

H53A H 0.4139 0.8190 0.0155 0.127 Uiso 1 1 calc R . . 

H53B H 0.4509 0.7788 0.1045 0.127 Uiso 1 1 calc R . . 

C54 C 0.2701(8) 0.8069(8) 0.0966(8) 0.142(4) Uani 1 1 d U . . 

H54A H 0.2226 0.7704 0.0734 0.212 Uiso 1 1 calc R . . 

H54B H 0.2393 0.8689 0.0822 0.212 Uiso 1 1 calc R . . 

H54C H 0.2664 0.8006 0.1579 0.212 Uiso 1 1 calc R . . 

H55 H 0.498(5) 0.690(4) 0.006(4) 0.042(16) Uiso 1 1 d . . . 

H56 H 0.748(7) -0.290(5) 0.023(5) 0.08(2) Uiso 1 1 d . . . 

N1 N 0.6088(4) 0.0076(3) 0.6684(3) 0.0376(10) Uani 1 1 d . . . 

N2 N 0.7967(4) -0.1300(3) 0.2371(3) 0.0399(10) Uani 1 1 d . . . 

N3 N 0.8806(6) -0.5984(3) -0.6056(3) 0.0627(17) Uani 1 1 d D . . 

N4 N 0.8619(3) -0.4627(2) -0.1753(2) 0.0298(8) Uani 1 1 d . . . 

N5 N 0.4285(6) 0.6895(5) 0.0240(4) 0.0747(16) Uani 1 1 d DU . . 

O1 O 0.8334(4) -0.2401(2) 0.3366(3) 0.0528(10) Uani 1 1 d . . . 

O2 O 0.6533(3) -0.2101(2) 0.1537(2) 0.0432(9) Uani 1 1 d . . . 

O3 O 0.8002(3) -0.2615(3) 0.0554(2) 0.0423(9) Uani 1 1 d . . . 

O4 O 0.8278(3) -0.3464(2) -0.2685(2) 0.0395(8) Uani 1 1 d . . . 

O5 O 0.6343(3) -0.4182(3) -0.1149(3) 0.0510(10) Uani 1 1 d . . . 

O6 O 0.6630(3) -0.3266(3) -0.0196(2) 0.0451(9) Uani 1 1 d . . . 

S1 S 0.72621(13) -0.15379(8) 0.65229(9) 0.0427(3) Uani 1 1 d . . . 

S2 S 0.69748(13) 0.00804(9) 0.32347(9) 0.0441(3) Uani 1 1 d . . . 

S3 S 0.73384(17) 0.00877(12) 0.13598(11) 0.0623(5) Uani 1 1 d . . . 

S4 S 0.82677(11) -0.42941(8) -0.59058(8) 0.0348(3) Uani 1 1 d . . . 

S5 S 0.89355(11) -0.59943(7) -0.26776(7) 0.0317(3) Uani 1 1 d . . . 

S6 S 0.90575(13) -0.61119(9) -0.08288(8) 0.0442(4) Uani 1 1 d . . . 

 


 

_geom_special_details 

; 

 All esds (except the esd in the dihedral angle between two l.s. planes) 

 are estimated using the full covariance matrix.  The cell esds are taken 

 into account individually in the estimation of esds in distances, angles 

 and torsion angles; correlations between esds in cell parameters are only 

 used when they are defined by crystal symmetry.  An approximate (isotropic) 

 treatment of cell esds is used for estimating esds involving l.s. planes. 

; 

 

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 

C1 C2 1.361(7) . ? 

C1 C6 1.396(7) . ? 

C1 S1 1.758(5) . ? 

C2 C3 1.378(9) . ? 

C2 H2 0.9500 . ? 

C3 C4 1.372(9) . ? 

C3 H3 0.9500 . ? 

C4 C5 1.376(9) . ? 

C4 H4 0.9500 . ? 

C5 C6 1.396(8) . ? 

C5 H5 0.9500 . ? 

C6 N1 1.392(7) . ? 

C7 N1 1.361(6) . ? 

C7 C8 1.387(7) . ? 

C7 S1 1.749(5) . ? 

C8 C9 1.384(8) . ? 

C8 H8 0.9500 . ? 

C9 C10 1.370(8) . ? 

C9 H9 0.9500 . ? 

C10 C11 1.436(7) . ? 

C10 S2 1.749(5) . ? 

C11 O1 1.223(6) . ? 

C11 N2 1.419(7) . ? 

C12 N2 1.366(7) . ? 

C12 S3 1.634(6) . ? 

C12 S2 1.747(6) . ? 

C13 N2 1.440(6) . ? 

C13 C14 1.517(7) . ? 

C13 H13A 0.9900 . ? 

C13 H13B 0.9900 . ? 

C14 O2 1.209(6) . yes 

C14 O3 1.297(6) . yes 

C15 N1 1.464(6) . ? 

C15 C16 1.507(7) . ? 

C15 H15A 0.9900 . ? 

C15 H15B 0.9900 . ? 

C16 C17 1.529(7) . ? 

C16 H16A 0.9900 . ? 

C16 H16B 0.9900 . ? 

C17 C18 1.514(7) . ? 

C17 H17A 0.9900 . ? 

C17 H17B 0.9900 . ? 

C18 C19 1.526(7) . ? 

C18 H18A 0.9900 . ? 

C18 H18B 0.9900 . ? 

C19 C20 1.510(8) . ? 

C19 H19A 0.9900 . ? 

C19 H19B 0.9900 . ? 

C20 C21 1.513(8) . ? 

C20 H20A 0.9900 . ? 

C20 H20B 0.9900 . ? 

C21 C22 1.533(9) . ? 

C21 H21A 0.9900 . ? 

C21 H21B 0.9900 . ? 

C22 C23 1.536(9) . ? 

C22 H22A 0.9900 . ? 

C22 H22B 0.9900 . ? 

C23 C24 1.491(10) . ? 

C23 H23A 0.9900 . ? 

C23 H23B 0.9900 . ? 

C24 H24A 0.9800 . ? 

C24 H24B 0.9800 . ? 

C24 H24C 0.9800 . ? 

C25 C30 1.381(7) . ? 

C25 C26 1.387(7) . ? 

C25 S4 1.739(5) . ? 

C26 C27 1.395(8) . ? 

C26 H26 0.9500 . ? 

C27 C28 1.365(9) . ? 

C27 H27 0.9500 . ? 

C28 C29 1.389(8) . ? 

C28 H28 0.9500 . ? 

C29 C30 1.383(8) . ? 

C29 H29 0.9500 . ? 

C30 N3 1.412(6) . ? 

C31 N3 1.354(7) . ? 

C31 C32 1.388(7) . ? 

C31 S4 1.739(5) . ? 

C32 C33 1.399(7) . ? 

C32 H32 0.9500 . ? 

C33 C34 1.374(6) . ? 

C33 H33 0.9500 . ? 

C34 C35 1.430(6) . ? 

C34 S5 1.754(4) . ? 

C35 O4 1.218(6) . ? 

C35 N4 1.419(6) . ? 

C36 N4 1.353(6) . ? 

C36 S6 1.655(5) . ? 

C36 S5 1.733(5) . ? 

C37 N4 1.449(6) . ? 

C37 C38 1.535(7) . ? 

C37 H37A 0.9900 . ? 

C37 H37B 0.9900 . ? 

C38 O5 1.218(6) . yes 

C38 O6 1.273(6) . yes 

C39 C40 1.404(9) . ? 

C39 N3 1.739(10) . ? 

C39 H39A 0.9900 . ? 

C39 H39B 0.9900 . ? 

C40 C41 1.690(10) . ? 

C40 H40A 0.9900 . ? 

C40 H40B 0.9900 . ? 

C41 C42 1.529(9) . ? 

C41 H41A 0.9900 . ? 

C41 H41B 0.9900 . ? 

C42 C43 1.512(7) . ? 

C42 H42A 0.9900 . ? 

C42 H42B 0.9900 . ? 

C43 C44 1.519(7) . ? 

C43 H43A 0.9900 . ? 

C43 H43B 0.9900 . ? 

C44 C45 1.520(7) . ? 

C44 H44A 0.9900 . ? 

C44 H44B 0.9900 . ? 

C45 C46 1.519(7) . ? 

C45 H45A 0.9900 . ? 

C45 H45B 0.9900 . ? 

C46 C47 1.526(8) . ? 

C46 H46A 0.9900 . ? 

C46 H46B 0.9900 . ? 

C47 C48 1.505(9) . ? 

C47 H47A 0.9900 . ? 

C47 H47B 0.9900 . ? 

C48 H48A 0.9800 . ? 

C48 H48B 0.9800 . ? 

C48 H48C 0.9800 . ? 

C49 C50 1.399(10) . ? 

C49 N5 1.579(11) . ? 

C49 H49A 0.9900 . ? 

C49 H49B 0.9900 . ? 

C50 H50A 0.9800 . ? 

C50 H50B 0.9800 . ? 

C50 H50C 0.9800 . ? 

C51 N5 1.438(10) . ? 

C51 C52 1.483(12) . ? 

C51 H51A 0.9900 . ? 

C51 H51B 0.9900 . ? 

C52 H52A 0.9800 . ? 

C52 H52B 0.9800 . ? 

C52 H52C 0.9800 . ? 

C53 N5 1.435(10) . ? 

C53 C54 1.534(12) . ? 

C53 H53A 0.9900 . ? 

C53 H53B 0.9900 . ? 

C54 H54A 0.9800 . ? 

C54 H54B 0.9800 . ? 

C54 H54C 0.9800 . ? 

N5 H55 0.85(6) . yes 

O3 H56 1.02(8) . yes 

O6 H56 1.47(8) . yes 

 

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 

C2 C1 C6 121.9(5) . . ? 

C2 C1 S1 128.3(4) . . ? 

C6 C1 S1 109.8(4) . . ? 

C1 C2 C3 118.0(5) . . ? 

C1 C2 H2 121.0 . . ? 

C3 C2 H2 121.0 . . ? 

C4 C3 C2 121.1(6) . . ? 

C4 C3 H3 119.5 . . ? 

C2 C3 H3 119.5 . . ? 

C3 C4 C5 121.7(6) . . ? 

C3 C4 H4 119.1 . . ? 

C5 C4 H4 119.1 . . ? 

C4 C5 C6 117.6(5) . . ? 

C4 C5 H5 121.2 . . ? 

C6 C5 H5 121.2 . . ? 

N1 C6 C5 126.9(5) . . ? 

N1 C6 C1 113.4(5) . . ? 

C5 C6 C1 119.7(5) . . ? 

N1 C7 C8 126.0(5) . . ? 

N1 C7 S1 111.0(4) . . ? 

C8 C7 S1 123.0(4) . . ? 

C9 C8 C7 123.3(5) . . ? 

C9 C8 H8 118.4 . . ? 

C7 C8 H8 118.4 . . ? 

C10 C9 C8 127.3(5) . . ? 

C10 C9 H9 116.3 . . ? 

C8 C9 H9 116.3 . . ? 

C9 C10 C11 123.9(5) . . ? 

C9 C10 S2 125.4(4) . . ? 

C11 C10 S2 110.7(4) . . ? 

O1 C11 N2 121.6(5) . . ? 

O1 C11 C10 128.6(5) . . ? 

N2 C11 C10 109.9(4) . . ? 

N2 C12 S3 126.2(4) . . ? 

N2 C12 S2 109.7(4) . . ? 

S3 C12 S2 124.1(3) . . ? 

N2 C13 C14 111.9(4) . . ? 

N2 C13 H13A 109.2 . . ? 

C14 C13 H13A 109.2 . . ? 

N2 C13 H13B 109.2 . . ? 

C14 C13 H13B 109.2 . . ? 

H13A C13 H13B 107.9 . . ? 

O2 C14 O3 126.0(5) . . ? 

O2 C14 C13 123.7(5) . . ? 

O3 C14 C13 110.3(4) . . ? 

N1 C15 C16 114.3(4) . . ? 

N1 C15 H15A 108.7 . . ? 

C16 C15 H15A 108.7 . . ? 

N1 C15 H15B 108.7 . . ? 

C16 C15 H15B 108.7 . . ? 

H15A C15 H15B 107.6 . . ? 

C15 C16 C17 110.8(4) . . ? 

C15 C16 H16A 109.5 . . ? 

C17 C16 H16A 109.5 . . ? 

C15 C16 H16B 109.5 . . ? 

C17 C16 H16B 109.5 . . ? 

H16A C16 H16B 108.1 . . ? 

C18 C17 C16 113.2(4) . . ? 

C18 C17 H17A 108.9 . . ? 

C16 C17 H17A 108.9 . . ? 

C18 C17 H17B 108.9 . . ? 

C16 C17 H17B 108.9 . . ? 

H17A C17 H17B 107.7 . . ? 

C17 C18 C19 113.7(5) . . ? 

C17 C18 H18A 108.8 . . ? 

C19 C18 H18A 108.8 . . ? 

C17 C18 H18B 108.8 . . ? 

C19 C18 H18B 108.8 . . ? 

H18A C18 H18B 107.7 . . ? 

C20 C19 C18 113.5(5) . . ? 

C20 C19 H19A 108.9 . . ? 

C18 C19 H19A 108.9 . . ? 

C20 C19 H19B 108.9 . . ? 

C18 C19 H19B 108.9 . . ? 

H19A C19 H19B 107.7 . . ? 

C19 C20 C21 113.4(5) . . ? 

C19 C20 H20A 108.9 . . ? 

C21 C20 H20A 108.9 . . ? 

C19 C20 H20B 108.9 . . ? 

C21 C20 H20B 108.9 . . ? 

H20A C20 H20B 107.7 . . ? 

C20 C21 C22 112.6(6) . . ? 

C20 C21 H21A 109.1 . . ? 

C22 C21 H21A 109.1 . . ? 

C20 C21 H21B 109.1 . . ? 

C22 C21 H21B 109.1 . . ? 

H21A C21 H21B 107.8 . . ? 

C21 C22 C23 112.8(6) . . ? 

C21 C22 H22A 109.0 . . ? 

C23 C22 H22A 109.0 . . ? 

C21 C22 H22B 109.0 . . ? 

C23 C22 H22B 109.0 . . ? 

H22A C22 H22B 107.8 . . ? 

C24 C23 C22 109.3(7) . . ? 

C24 C23 H23A 109.8 . . ? 

C22 C23 H23A 109.8 . . ? 

C24 C23 H23B 109.8 . . ? 

C22 C23 H23B 109.8 . . ? 

H23A C23 H23B 108.3 . . ? 

C23 C24 H24A 109.5 . . ? 

C23 C24 H24B 109.5 . . ? 

H24A C24 H24B 109.5 . . ? 

C23 C24 H24C 109.5 . . ? 

H24A C24 H24C 109.5 . . ? 

H24B C24 H24C 109.5 . . ? 

C30 C25 C26 120.4(5) . . ? 

C30 C25 S4 111.6(4) . . ? 

C26 C25 S4 128.0(4) . . ? 

C25 C26 C27 118.3(5) . . ? 

C25 C26 H26 120.8 . . ? 

C27 C26 H26 120.8 . . ? 

C28 C27 C26 120.3(5) . . ? 

C28 C27 H27 119.8 . . ? 

C26 C27 H27 119.8 . . ? 

C27 C28 C29 122.0(5) . . ? 

C27 C28 H28 119.0 . . ? 

C29 C28 H28 119.0 . . ? 

C30 C29 C28 117.3(6) . . ? 

C30 C29 H29 121.4 . . ? 

C28 C29 H29 121.4 . . ? 

C25 C30 C29 121.6(5) . . ? 

C25 C30 N3 112.0(5) . . ? 

C29 C30 N3 126.4(5) . . ? 

N3 C31 C32 124.0(4) . . ? 

N3 C31 S4 111.6(4) . . ? 

C32 C31 S4 124.4(4) . . ? 

C31 C32 C33 123.2(5) . . ? 

C31 C32 H32 118.4 . . ? 

C33 C32 H32 118.4 . . ? 

C34 C33 C32 125.3(4) . . ? 

C34 C33 H33 117.4 . . ? 

C32 C33 H33 117.4 . . ? 

C33 C34 C35 124.2(4) . . ? 

C33 C34 S5 124.5(4) . . ? 

C35 C34 S5 111.3(3) . . ? 

O4 C35 N4 122.0(4) . . ? 

O4 C35 C34 128.9(4) . . ? 

N4 C35 C34 109.1(4) . . ? 

N4 C36 S6 126.8(4) . . ? 

N4 C36 S5 110.7(3) . . ? 

S6 C36 S5 122.5(3) . . ? 

N4 C37 C38 110.6(4) . . ? 

N4 C37 H37A 109.5 . . ? 

C38 C37 H37A 109.5 . . ? 

N4 C37 H37B 109.5 . . ? 

C38 C37 H37B 109.5 . . ? 

H37A C37 H37B 108.1 . . ? 

O5 C38 O6 124.4(5) . . ? 

O5 C38 C37 120.7(4) . . ? 

O6 C38 C37 114.9(4) . . ? 

C40 C39 N3 92.7(7) . . ? 

C40 C39 H39A 113.2 . . ? 

N3 C39 H39A 113.2 . . ? 

C40 C39 H39B 113.2 . . ? 

N3 C39 H39B 113.2 . . ? 

H39A C39 H39B 110.5 . . ? 

C39 C40 C41 92.4(7) . . ? 

C39 C40 H40A 113.2 . . ? 

C41 C40 H40A 113.2 . . ? 

C39 C40 H40B 113.2 . . ? 

C41 C40 H40B 113.2 . . ? 

H40A C40 H40B 110.6 . . ? 

C42 C41 C40 111.7(5) . . ? 

C42 C41 H41A 109.3 . . ? 

C40 C41 H41A 109.3 . . ? 

C42 C41 H41B 109.3 . . ? 

C40 C41 H41B 109.3 . . ? 

H41A C41 H41B 107.9 . . ? 

C43 C42 C41 111.0(5) . . ? 

C43 C42 H42A 109.4 . . ? 

C41 C42 H42A 109.4 . . ? 

C43 C42 H42B 109.4 . . ? 

C41 C42 H42B 109.4 . . ? 

H42A C42 H42B 108.0 . . ? 

C42 C43 C44 115.5(4) . . ? 

C42 C43 H43A 108.4 . . ? 

C44 C43 H43A 108.4 . . ? 

C42 C43 H43B 108.4 . . ? 

C44 C43 H43B 108.4 . . ? 

H43A C43 H43B 107.5 . . ? 

C43 C44 C45 112.6(4) . . ? 

C43 C44 H44A 109.1 . . ? 

C45 C44 H44A 109.1 . . ? 

C43 C44 H44B 109.1 . . ? 

C45 C44 H44B 109.1 . . ? 

H44A C44 H44B 107.8 . . ? 

C46 C45 C44 115.5(5) . . ? 

C46 C45 H45A 108.4 . . ? 

C44 C45 H45A 108.4 . . ? 

C46 C45 H45B 108.4 . . ? 

C44 C45 H45B 108.4 . . ? 

H45A C45 H45B 107.5 . . ? 

C45 C46 C47 113.6(5) . . ? 

C45 C46 H46A 108.9 . . ? 

C47 C46 H46A 108.9 . . ? 

C45 C46 H46B 108.9 . . ? 

C47 C46 H46B 108.9 . . ? 

H46A C46 H46B 107.7 . . ? 

C48 C47 C46 113.3(6) . . ? 

C48 C47 H47A 108.9 . . ? 

C46 C47 H47A 108.9 . . ? 

C48 C47 H47B 108.9 . . ? 

C46 C47 H47B 108.9 . . ? 

H47A C47 H47B 107.7 . . ? 

C47 C48 H48A 109.5 . . ? 

C47 C48 H48B 109.5 . . ? 

H48A C48 H48B 109.5 . . ? 

C47 C48 H48C 109.5 . . ? 

H48A C48 H48C 109.5 . . ? 

H48B C48 H48C 109.5 . . ? 

C50 C49 N5 113.6(8) . . ? 

C50 C49 H49A 108.8 . . ? 

N5 C49 H49A 108.8 . . ? 

C50 C49 H49B 108.8 . . ? 

N5 C49 H49B 108.8 . . ? 

H49A C49 H49B 107.7 . . ? 

C49 C50 H50A 109.5 . . ? 

C49 C50 H50B 109.5 . . ? 

H50A C50 H50B 109.5 . . ? 

C49 C50 H50C 109.5 . . ? 

H50A C50 H50C 109.5 . . ? 

H50B C50 H50C 109.5 . . ? 

N5 C51 C52 114.9(7) . . ? 

N5 C51 H51A 108.5 . . ? 

C52 C51 H51A 108.5 . . ? 

N5 C51 H51B 108.5 . . ? 

C52 C51 H51B 108.5 . . ? 

H51A C51 H51B 107.5 . . ? 

C51 C52 H52A 109.5 . . ? 

C51 C52 H52B 109.5 . . ? 

H52A C52 H52B 109.5 . . ? 

C51 C52 H52C 109.5 . . ? 

H52A C52 H52C 109.5 . . ? 

H52B C52 H52C 109.5 . . ? 

N5 C53 C54 114.4(8) . . ? 

N5 C53 H53A 108.7 . . ? 

C54 C53 H53A 108.7 . . ? 

N5 C53 H53B 108.7 . . ? 

C54 C53 H53B 108.7 . . ? 

H53A C53 H53B 107.6 . . ? 

C53 C54 H54A 109.5 . . ? 

C53 C54 H54B 109.5 . . ? 

H54A C54 H54B 109.5 . . ? 

C53 C54 H54C 109.5 . . ? 

H54A C54 H54C 109.5 . . ? 

H54B C54 H54C 109.5 . . ? 

C7 N1 C6 114.4(4) . . ? 

C7 N1 C15 124.2(4) . . ? 

C6 N1 C15 121.2(4) . . ? 

C12 N2 C11 117.0(4) . . ? 

C12 N2 C13 121.2(5) . . ? 

C11 N2 C13 121.8(4) . . ? 

C31 N3 C30 113.9(4) . . ? 

C31 N3 C39 120.6(4) . . ? 

C30 N3 C39 123.2(5) . . ? 

C36 N4 C35 117.0(4) . . ? 

C36 N4 C37 122.9(4) . . ? 

C35 N4 C37 119.3(4) . . ? 

C53 N5 C51 114.8(7) . . ? 

C53 N5 C49 120.3(8) . . ? 

C51 N5 C49 100.7(7) . . ? 

C53 N5 H55 97(4) . . ? 

C51 N5 H55 112(4) . . ? 

C49 N5 H55 113(4) . . ? 

C14 O3 H56 118(4) . . ? 

C38 O6 H56 120(3) . . ? 

C7 S1 C1 91.4(2) . . ? 

C12 S2 C10 92.8(3) . . ? 

C25 S4 C31 90.9(2) . . ? 

C36 S5 C34 91.9(2) . . ? 

 

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 

C6 C1 C2 C3 -0.9(9) . . . . ? 

S1 C1 C2 C3 178.0(5) . . . . ? 

C1 C2 C3 C4 -1.0(11) . . . . ? 

C2 C3 C4 C5 2.6(12) . . . . ? 

C3 C4 C5 C6 -2.2(10) . . . . ? 

C4 C5 C6 N1 -178.6(6) . . . . ? 

C4 C5 C6 C1 0.3(9) . . . . ? 

C2 C1 C6 N1 -179.7(5) . . . . ? 

S1 C1 C6 N1 1.3(6) . . . . ? 

C2 C1 C6 C5 1.2(9) . . . . ? 

S1 C1 C6 C5 -177.8(4) . . . . ? 

N1 C7 C8 C9 -178.3(5) . . . . ? 

S1 C7 C8 C9 4.0(8) . . . . ? 

C7 C8 C9 C10 -178.3(5) . . . . ? 

C8 C9 C10 C11 -177.1(5) . . . . ? 

C8 C9 C10 S2 0.6(9) . . . . ? 

C9 C10 C11 O1 -0.8(9) . . . . ? 

S2 C10 C11 O1 -178.8(5) . . . . ? 

C9 C10 C11 N2 179.4(5) . . . . ? 

S2 C10 C11 N2 1.4(5) . . . . ? 

N2 C13 C14 O2 -9.3(7) . . . . ? 

N2 C13 C14 O3 171.4(4) . . . . ? 

N1 C15 C16 C17 -170.3(4) . . . . ? 

C15 C16 C17 C18 -175.6(5) . . . . ? 

C16 C17 C18 C19 179.9(5) . . . . ? 

C17 C18 C19 C20 172.3(6) . . . . ? 

C18 C19 C20 C21 -176.6(6) . . . . ? 

C19 C20 C21 C22 169.3(7) . . . . ? 

C20 C21 C22 C23 175.6(7) . . . . ? 

C21 C22 C23 C24 -77.1(9) . . . . ? 

C30 C25 C26 C27 0.8(8) . . . . ? 

S4 C25 C26 C27 179.8(4) . . . . ? 

C25 C26 C27 C28 -0.8(8) . . . . ? 

C26 C27 C28 C29 -0.5(10) . . . . ? 

C27 C28 C29 C30 1.8(10) . . . . ? 

C26 C25 C30 C29 0.6(9) . . . . ? 

S4 C25 C30 C29 -178.6(5) . . . . ? 

C26 C25 C30 N3 178.6(5) . . . . ? 

S4 C25 C30 N3 -0.5(6) . . . . ? 

C28 C29 C30 C25 -1.9(10) . . . . ? 

C28 C29 C30 N3 -179.6(6) . . . . ? 

N3 C31 C32 C33 177.2(6) . . . . ? 

S4 C31 C32 C33 -2.0(8) . . . . ? 

C31 C32 C33 C34 179.2(5) . . . . ? 

C32 C33 C34 C35 -178.6(5) . . . . ? 

C32 C33 C34 S5 -0.9(7) . . . . ? 

C33 C34 C35 O4 -1.6(8) . . . . ? 

S5 C34 C35 O4 -179.5(4) . . . . ? 

C33 C34 C35 N4 179.1(4) . . . . ? 

S5 C34 C35 N4 1.2(5) . . . . ? 

N4 C37 C38 O5 5.9(7) . . . . ? 

N4 C37 C38 O6 -174.7(4) . . . . ? 

N3 C39 C40 C41 -170.3(5) . . . . ? 

C39 C40 C41 C42 92.6(9) . . . . ? 

C40 C41 C42 C43 158.3(7) . . . . ? 

C41 C42 C43 C44 -172.4(7) . . . . ? 

C42 C43 C44 C45 -174.2(5) . . . . ? 

C43 C44 C45 C46 -177.9(5) . . . . ? 

C44 C45 C46 C47 -173.4(5) . . . . ? 

C45 C46 C47 C48 178.3(6) . . . . ? 

C8 C7 N1 C6 -176.5(5) . . . . ? 

S1 C7 N1 C6 1.4(6) . . . . ? 

C8 C7 N1 C15 8.6(8) . . . . ? 

S1 C7 N1 C15 -173.5(4) . . . . ? 

C5 C6 N1 C7 177.3(5) . . . . ? 

C1 C6 N1 C7 -1.8(7) . . . . ? 

C5 C6 N1 C15 -7.7(8) . . . . ? 

C1 C6 N1 C15 173.3(4) . . . . ? 

C16 C15 N1 C7 -96.6(6) . . . . ? 

C16 C15 N1 C6 88.9(6) . . . . ? 

S3 C12 N2 C11 -177.0(4) . . . . ? 

S2 C12 N2 C11 2.0(6) . . . . ? 

S3 C12 N2 C13 2.4(8) . . . . ? 

S2 C12 N2 C13 -178.7(4) . . . . ? 

O1 C11 N2 C12 177.9(5) . . . . ? 

C10 C11 N2 C12 -2.2(6) . . . . ? 

O1 C11 N2 C13 -1.4(8) . . . . ? 

C10 C11 N2 C13 178.4(4) . . . . ? 

C14 C13 N2 C12 -83.0(6) . . . . ? 

C14 C13 N2 C11 96.3(5) . . . . ? 

C32 C31 N3 C30 179.0(5) . . . . ? 

S4 C31 N3 C30 -1.7(7) . . . . ? 

C32 C31 N3 C39 -17.6(9) . . . . ? 

S4 C31 N3 C39 161.6(4) . . . . ? 

C25 C30 N3 C31 1.4(8) . . . . ? 

C29 C30 N3 C31 179.4(6) . . . . ? 

C25 C30 N3 C39 -161.4(5) . . . . ? 

C29 C30 N3 C39 16.5(10) . . . . ? 

C40 C39 N3 C31 101.1(7) . . . . ? 

C40 C39 N3 C30 -97.2(7) . . . . ? 

S6 C36 N4 C35 178.7(4) . . . . ? 

S5 C36 N4 C35 0.6(5) . . . . ? 

S6 C36 N4 C37 -11.6(7) . . . . ? 

S5 C36 N4 C37 170.3(4) . . . . ? 

O4 C35 N4 C36 179.5(4) . . . . ? 

C34 C35 N4 C36 -1.2(6) . . . . ? 

O4 C35 N4 C37 9.4(7) . . . . ? 

C34 C35 N4 C37 -171.3(4) . . . . ? 

C38 C37 N4 C36 -88.0(5) . . . . ? 

C38 C37 N4 C35 81.5(5) . . . . ? 

C54 C53 N5 C51 58.5(13) . . . . ? 

C54 C53 N5 C49 -62.0(12) . . . . ? 

C52 C51 N5 C53 59.4(10) . . . . ? 

C52 C51 N5 C49 -169.9(7) . . . . ? 

C50 C49 N5 C53 -77.4(10) . . . . ? 

C50 C49 N5 C51 155.4(8) . . . . ? 

N1 C7 S1 C1 -0.5(4) . . . . ? 

C8 C7 S1 C1 177.5(5) . . . . ? 

C2 C1 S1 C7 -179.4(6) . . . . ? 

C6 C1 S1 C7 -0.4(4) . . . . ? 

N2 C12 S2 C10 -0.9(4) . . . . ? 

S3 C12 S2 C10 178.1(4) . . . . ? 

C9 C10 S2 C12 -178.3(5) . . . . ? 

C11 C10 S2 C12 -0.3(4) . . . . ? 

C30 C25 S4 C31 -0.4(4) . . . . ? 

C26 C25 S4 C31 -179.4(5) . . . . ? 

N3 C31 S4 C25 1.2(5) . . . . ? 

C32 C31 S4 C25 -179.5(5) . . . . ? 

N4 C36 S5 C34 0.1(4) . . . . ? 

S6 C36 S5 C34 -178.1(3) . . . . ? 

C33 C34 S5 C36 -178.7(4) . . . . ? 

C35 C34 S5 C36 -0.8(4) . . . . ? 

 

loop_ 

 _geom_hbond_atom_site_label_D 

 _geom_hbond_atom_site_label_H 

 _geom_hbond_atom_site_label_A 

 _geom_hbond_distance_DH 

 _geom_hbond_distance_HA 

 _geom_hbond_distance_DA 

 _geom_hbond_angle_DHA 

 _geom_hbond_site_symmetry_A 

N5 H55 O6  0.85(6) 1.89(6) 2.727(7) 169(6) 1_565 

O3 H56 O6  1.02(8) 1.47(8) 2.487(5) 175(7) . 

 

_diffrn_measured_fraction_theta_max    0.927 

_diffrn_reflns_theta_full              25.00 

_diffrn_measured_fraction_theta_full   0.982 

_refine_diff_density_max    1.659 

_refine_diff_density_min   -0.808 

_refine_diff_density_rms    0.109 

