data_general


_publ_section_synopsis
.
#Added by publCIF




_publ_section_related_literature
;
?
;
#Added by publCIF



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

_audit_creation_date                  '2012-03-13'
_audit_creation_method                 SHELXL-97
_audit_update_record
;
?

;

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

# SUBMISSION DETAILS

_publ_requested_journal               'Private Communication'

_publ_requested_category              ?

_publ_contact_author_name             'Hadi D. Arman'

_publ_contact_author_address
;
    Department of Chemistry,
    The University of Texas,
    One UTSA Circle,
    San Antonio, Texas 78249-0698,
    U.S.A.
;
_publ_contact_letter
;

;

_publ_requested_coeditor_name         '  '
_publ_contact_author_phone            ' 1 210 458 6730 '
_publ_contact_author_fax              ' '
_publ_contact_author_email
;
hadi.arman@utsa.edu
;


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

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic      ?
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted     ?
_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_paper_category      ?
_journal_coeditor_notes
;

;
_journal_techeditor_code      ?
_iucr_compatibility_tag          ACTA95
_journal_techeditor_notes
;

;
_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

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

# TITLE AND AUTHOR LIST

_publ_section_title
;
The crystal structure of (2<i>S</i>, 3<i>S</i>)-1-(4-Bromophenyl)-2,3-diphenyl
-3-(tosylamino)propan-1-one.
;

_publ_section_title_footnote
;
 Additional correspondence e-mail: cong.zhao@utsa.edu
;

loop_
_publ_author_name
_publ_author_address
'Arman, Hadi D.' 
; 
  Department of Chemistry 
  The University of Texas at San Antonio
  One UTSA Circle 
  San Antonio, Texas 78249-0698, USA
;


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

# TEXT

_publ_section_abstract
;
(type here to add abstract)
;

_publ_section_exptl_refinement
;
Most of the carbon bound H-atoms, on the title compound, were placed on
calculated positions and refined with <i>U</i>~iso~(H) = 1.2 <i>U</i>~eq~(C).
The carbon bound H-atoms labeled H8A,H15A,H36A,and H43a, on the title 
compound, were located in a difference Fourier map and were refined with 
<i>U</i>~iso~(H) = 1.2<i>U</i>~eq~(C). Nitrogen-bound H-atoms, on the title 
compound, were located in a difference Fourier map and were refined with
<i>U</i>~iso~(H) = 1.2<i>U</i>~eq~(N)
;

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

_publ_section_exptl_prep
;
(type here to add preparation details)
;

#==============================================================================
_publ_section_comment
;
(type here to add)
;

_publ_section_references
;
Higashi, T. (1995). <i>ABSCOR</i>. Rigaku Corporation, Tokyo, Japan.

Johnson, C. K. (1976). <i>ORTEPII</i>. Report ORNL-5138. Oak Ridge National
Laboratory, Tennessee, USA.

Rigaku Americas Corporation (2008). <i>CrystalClear</i>. Rigaku/MSC Inc., The
Woodlands, Texas, USA.

Rueping, M., Kuenkel, A., Tato, F. & Bats, J. W. (2009). <i>Angew. Chem. Int.
Ed.</i> <b>48</b>, 3699--3702.

Sheldrick, G. M. (1997). <i>SHELXL97</i>. University of G\"ottingen, Germany.

Westrip, S. P. (2010). <i>publCIF</i>. <i>J. Appl. Cryst</i>. <b>43</b>.
Submitted.
;

_publ_section_acknowledgements
;
(type here to add acknowledgements)
;


_publ_section_figure_captions
;


(type here to add)
;      

_publ_section_table_legends
;

;     
 
data_bdtpo 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
(2<i>S</i>, 3<i>S</i>)-1-(4-Bromophenyl)-2,3-diphenyl
-3-(tosylamino)propan-1-one
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C28 H24 Br N O3 S'  
_chemical_formula_sum 
 'C28 H24 Br N O3 S' 
_chemical_formula_weight          534.45 
 
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' 
 'Br'  'Br'  -0.2901   2.4595 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'monoclinic'
_symmetry_space_group_name_H-M    'P 1 21 1'
_symmetry_space_group_name_Hall   'P 2yb' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    17.676(4) 
_cell_length_b                    5.7270(12) 
_cell_length_c                    23.637(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  92.756(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2390.0(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     98(2) 
_cell_measurement_reflns_used     10051 
_cell_measurement_theta_min       2.6 
_cell_measurement_theta_max       40.0 
 
_exptl_crystal_description        'needle' 
_exptl_crystal_colour             'colourless' 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.07 
_exptl_crystal_size_min           0.05  
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.485 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1096 
_exptl_absorpt_coefficient_mu     1.839 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.675 
_exptl_absorpt_correction_T_max   1.000 
_exptl_absorpt_process_details    'ABSCOR (Higashi, 1995)'  
 
_exptl_special_details 
; 
 
; 
 
_diffrn_ambient_temperature       98(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   
;
Saturn724 (2x2 bin mode)
; 
_diffrn_measurement_method        \w 
_diffrn_detector_area_resol_mean  28.5714 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         '<1' 
_diffrn_reflns_number             17709 
_diffrn_reflns_av_R_equivalents   0.0554 
_diffrn_reflns_av_sigmaI/netI     0.0804 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -7 
_diffrn_reflns_limit_k_max        5 
_diffrn_reflns_limit_l_min        -30 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          2.42 
_diffrn_reflns_theta_max          27.50 
_diffrn_reflns_reduction_process  'Lp corrections applied'
_reflns_number_total              9057 
_reflns_number_gt                 8179 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   'publCIF (Westrip, 2010)'
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0450P)^2^+0.9000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881, 3035 Friedel pairs' 
_refine_ls_abs_structure_Flack    -0.013(7)
_chemical_absolute_configuration  'ad' 
_refine_ls_number_reflns          9057 
_refine_ls_number_parameters      631 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0518 
_refine_ls_R_factor_gt            0.0457 
_refine_ls_wR_factor_ref          0.1095 
_refine_ls_wR_factor_gt           0.1038 
_refine_ls_goodness_of_fit_ref    1.006 
_refine_ls_restrained_S_all       1.006 
_refine_ls_shift/su_max           0.001 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Br1 Br 0.40708(2) 0.26251(8) 0.200233(18) 0.03093(11) Uani 1 1 d . . . 
Br2 Br 0.14793(3) -0.00761(9) 0.294759(18) 0.03842(13) Uani 1 1 d . . . 
S2 S 0.29771(6) -0.40182(16) -0.12642(4) 0.01808(19) Uani 1 1 d . . . 
S1 S 0.19449(6) -0.07426(17) 0.61244(4) 0.0197(2) Uani 1 1 d . . . 
O5 O 0.35972(15) -0.2539(6) -0.13995(12) 0.0243(6) Uani 1 1 d . . . 
O4 O 0.22336(15) 0.2835(5) 0.02247(12) 0.0202(6) Uani 1 1 d . . . 
O6 O 0.30394(18) -0.6525(5) -0.13166(13) 0.0259(7) Uani 1 1 d . . . 
O1 O 0.26905(16) 0.5666(5) 0.45743(12) 0.0201(6) Uani 1 1 d . . . 
C9 C 0.3619(2) 0.1622(7) 0.51808(16) 0.0175(7) Uani 1 1 d . . . 
N2 N 0.2784(2) -0.3614(6) -0.06100(14) 0.0190(7) Uani 1 1 d . . . 
N1 N 0.22502(19) -0.0604(6) 0.54885(14) 0.0190(7) Uani 1 1 d . . . 
C10 C 0.3778(2) 0.3448(6) 0.55562(18) 0.0198(8) Uani 1 1 d . . . 
H10A H 0.3454 0.4727 0.5561 0.024 Uiso 1 1 calc R . . 
C44 C 0.3510(2) -0.0970(6) 0.00568(16) 0.0166(7) Uani 1 1 d . . . 
C8 C 0.2899(2) 0.1631(7) 0.47980(17) 0.0172(7) Uani 1 1 d . . . 
C15 C 0.2179(2) 0.1542(7) 0.51415(17) 0.0173(7) Uani 1 1 d . . . 
C1 C 0.3755(2) 0.3054(8) 0.27526(17) 0.0244(9) Uani 1 1 d . . . 
C16 C 0.1450(2) 0.1554(7) 0.47758(17) 0.0182(8) Uani 1 1 d . . . 
C5 C 0.3646(2) 0.1551(7) 0.36876(18) 0.0206(8) Uani 1 1 d . . . 
H5A H 0.3750 0.0388 0.3955 0.025 Uiso 1 1 calc R . . 
C14 C 0.4112(2) -0.0279(7) 0.51786(16) 0.0196(7) Uani 1 1 d . . . 
H14A H 0.4010 -0.1517 0.4932 0.023 Uiso 1 1 calc R . . 
C36 C 0.2080(2) -0.1266(7) 0.00331(16) 0.0159(7) Uani 1 1 d . . . 
C32 C 0.1912(2) 0.0620(7) 0.10201(17) 0.0189(8) Uani 1 1 d . . . 
C37 C 0.1334(2) -0.1352(7) -0.03152(16) 0.0173(7) Uani 1 1 d . . . 
O2 O 0.13254(16) 0.0820(5) 0.61827(12) 0.0247(6) Uani 1 1 d . . . 
C23 C 0.2656(2) 0.2458(7) 0.68287(16) 0.0204(8) Uani 1 1 d . . . 
H23A H 0.2249 0.3445 0.6741 0.024 Uiso 1 1 calc R . . 
C7 C 0.2912(2) 0.3767(7) 0.44128(17) 0.0169(7) Uani 1 1 d . . . 
C17 C 0.1258(2) -0.0336(7) 0.44296(16) 0.0203(8) Uani 1 1 d . . . 
H17A H 0.1594 -0.1578 0.4404 0.024 Uiso 1 1 calc R . . 
C51 C 0.2183(2) -0.0954(7) -0.19526(17) 0.0216(8) Uani 1 1 d . . . 
H51A H 0.2605 0.0015 -0.1917 0.026 Uiso 1 1 calc R . . 
C43 C 0.2794(2) -0.1334(6) -0.03254(16) 0.0151(7) Uani 1 1 d . . . 
C45 C 0.3708(2) -0.2594(7) 0.04736(16) 0.0213(8) Uani 1 1 d . . . 
H45A H 0.3423 -0.3950 0.0504 0.026 Uiso 1 1 calc R . . 
C35 C 0.2088(2) 0.0904(7) 0.04099(16) 0.0175(7) Uani 1 1 d . . . 
C4 C 0.3221(2) 0.3498(7) 0.38358(17) 0.0189(8) Uani 1 1 d . . . 
C50 C 0.2180(2) -0.3110(7) -0.16854(16) 0.0186(8) Uani 1 1 d . . . 
C31 C 0.2122(2) 0.2432(8) 0.13982(17) 0.0230(8) Uani 1 1 d . . . 
H31A H 0.2350 0.3774 0.1265 0.028 Uiso 1 1 calc R . . 
O3 O 0.18492(18) -0.3224(5) 0.62220(14) 0.0300(7) Uani 1 1 d . . . 
C12 C 0.4912(2) 0.1500(7) 0.59139(18) 0.0239(9) Uani 1 1 d . . . 
H12A H 0.5346 0.1472 0.6153 0.029 Uiso 1 1 calc R . . 
C55 C 0.0918(2) -0.3842(8) -0.20695(19) 0.0268(9) Uani 1 1 d . . . 
H55A H 0.0495 -0.4806 -0.2108 0.032 Uiso 1 1 calc R . . 
C22 C 0.2701(2) 0.0253(7) 0.65752(15) 0.0192(8) Uani 1 1 d . . . 
C11 C 0.4416(2) 0.3382(7) 0.59245(18) 0.0230(9) Uani 1 1 d . . . 
H11A H 0.4511 0.4600 0.6178 0.028 Uiso 1 1 calc R . . 
C3 C 0.3083(2) 0.5252(7) 0.34310(17) 0.0214(8) Uani 1 1 d . . . 
H3A H 0.2812 0.6574 0.3526 0.026 Uiso 1 1 calc R . . 
C42 C 0.0846(2) -0.3233(7) -0.02640(17) 0.0206(8) Uani 1 1 d . . . 
H42A H 0.0980 -0.4450 -0.0019 0.025 Uiso 1 1 calc R . . 
C48 C 0.4566(2) 0.1423(7) 0.03725(18) 0.0231(9) Uani 1 1 d . . . 
H48A H 0.4856 0.2764 0.0335 0.028 Uiso 1 1 calc R . . 
C39 C 0.0443(2) 0.0379(7) -0.09993(17) 0.0221(8) Uani 1 1 d . . . 
H39A H 0.0308 0.1590 -0.1246 0.027 Uiso 1 1 calc R . . 
C27 C 0.3317(2) -0.1199(7) 0.66935(17) 0.0214(8) Uani 1 1 d . . . 
H27A H 0.3349 -0.2642 0.6516 0.026 Uiso 1 1 calc R . . 
C52 C 0.1538(2) -0.0267(8) -0.22772(16) 0.0228(8) Uani 1 1 d . . . 
H52A H 0.1535 0.1179 -0.2456 0.027 Uiso 1 1 calc R . . 
C49 C 0.3951(2) 0.1026(7) 0.00075(18) 0.0201(8) Uani 1 1 d . . . 
H49A H 0.3828 0.2105 -0.0276 0.024 Uiso 1 1 calc R . . 
C21 C 0.0944(2) 0.3427(7) 0.48070(18) 0.0218(8) Uani 1 1 d . . . 
H21A H 0.1063 0.4695 0.5041 0.026 Uiso 1 1 calc R . . 
C29 C 0.1632(2) 0.0228(9) 0.21612(17) 0.0275(9) Uani 1 1 d . . . 
C38 C 0.1129(2) 0.0467(7) -0.06875(17) 0.0206(8) Uani 1 1 d . . . 
H38A H 0.1452 0.1733 -0.0726 0.025 Uiso 1 1 calc R . . 
C47 C 0.4756(2) -0.0180(8) 0.07991(17) 0.0224(8) Uani 1 1 d . . . 
H47A H 0.5166 0.0107 0.1051 0.027 Uiso 1 1 calc R . . 
C18 C 0.0561(2) -0.0388(7) 0.41183(17) 0.0223(8) Uani 1 1 d . . . 
H18A H 0.0432 -0.1668 0.3892 0.027 Uiso 1 1 calc R . . 
C46 C 0.4333(2) -0.2210(8) 0.08489(17) 0.0244(8) Uani 1 1 d . . . 
H46A H 0.4463 -0.3301 0.1128 0.029 Uiso 1 1 calc R . . 
C28 C 0.4443(2) 0.2397(9) 0.77917(18) 0.0293(9) Uani 1 1 d . . . 
H28A H 0.4820 0.1192 0.7830 0.044 Uiso 1 1 calc R . . 
H28B H 0.4216 0.2626 0.8148 0.044 Uiso 1 1 calc R . . 
H28C H 0.4677 0.3824 0.7678 0.044 Uiso 1 1 calc R . . 
C2 C 0.3348(2) 0.5045(8) 0.28900(17) 0.0238(8) Uani 1 1 d . . . 
H2A H 0.3255 0.6215 0.2623 0.029 Uiso 1 1 calc R . . 
C24 C 0.3233(2) 0.3135(7) 0.72147(18) 0.0239(8) Uani 1 1 d . . . 
H24A H 0.3207 0.4594 0.7386 0.029 Uiso 1 1 calc R . . 
C41 C 0.0163(2) -0.3310(8) -0.05754(18) 0.0238(9) Uani 1 1 d . . . 
H41A H -0.0161 -0.4575 -0.0537 0.029 Uiso 1 1 calc R . . 
C40 C -0.0041(2) -0.1506(7) -0.09443(18) 0.0240(9) Uani 1 1 d . . . 
H40A H -0.0499 -0.1560 -0.1154 0.029 Uiso 1 1 calc R . . 
C25 C 0.3845(2) 0.1691(7) 0.73519(17) 0.0214(8) Uani 1 1 d . . . 
C54 C 0.0909(2) -0.1681(8) -0.23380(18) 0.0252(9) Uani 1 1 d . . . 
C19 C 0.0068(2) 0.1478(8) 0.41508(18) 0.0238(9) Uani 1 1 d . . . 
H19A H -0.0395 0.1447 0.3946 0.029 Uiso 1 1 calc R . . 
C33 C 0.1546(2) -0.1353(7) 0.12237(17) 0.0222(8) Uani 1 1 d . . . 
H33A H 0.1394 -0.2543 0.0976 0.027 Uiso 1 1 calc R . . 
C13 C 0.4755(2) -0.0338(8) 0.55432(17) 0.0234(8) Uani 1 1 d . . . 
H13A H 0.5080 -0.1613 0.5538 0.028 Uiso 1 1 calc R . . 
C6 C 0.3916(2) 0.1328(7) 0.31447(18) 0.0242(9) Uani 1 1 d . . . 
H6A H 0.4201 0.0032 0.3050 0.029 Uiso 1 1 calc R . . 
C30 C 0.1987(2) 0.2216(8) 0.19706(17) 0.0250(9) Uani 1 1 d . . . 
H30A H 0.2133 0.3395 0.2223 0.030 Uiso 1 1 calc R . . 
C56 C 0.1552(2) -0.4584(7) -0.17439(18) 0.0247(9) Uani 1 1 d . . . 
H56A H 0.1556 -0.6038 -0.1569 0.030 Uiso 1 1 calc R . . 
C57 C 0.0205(3) -0.0848(10) -0.2678(2) 0.0362(11) Uani 1 1 d . . . 
H57A H 0.0298 0.0673 -0.2831 0.054 Uiso 1 1 calc R . . 
H57B H -0.0214 -0.0770 -0.2435 0.054 Uiso 1 1 calc R . . 
H57C H 0.0090 -0.1921 -0.2982 0.054 Uiso 1 1 calc R . . 
C20 C 0.0258(2) 0.3381(8) 0.44842(19) 0.0256(9) Uani 1 1 d . . . 
H20A H -0.0071 0.4644 0.4495 0.031 Uiso 1 1 calc R . . 
C34 C 0.1407(3) -0.1539(8) 0.17995(18) 0.0279(9) Uani 1 1 d . . . 
H34A H 0.1164 -0.2850 0.1936 0.033 Uiso 1 1 calc R . . 
C26 C 0.3886(2) -0.0472(8) 0.70807(17) 0.0228(8) Uani 1 1 d . . . 
H26A H 0.4301 -0.1439 0.7160 0.027 Uiso 1 1 calc R . . 
H1A H 0.226(3) -0.188(9) 0.531(2) 0.027 Uiso 1 1 d . . . 
H8A H 0.286(3) 0.014(9) 0.4578(19) 0.027 Uiso 1 1 d . . . 
H15A H 0.216(3) 0.284(9) 0.541(2) 0.027 Uiso 1 1 d . . . 
H36A H 0.205(3) -0.260(9) 0.025(2) 0.027 Uiso 1 1 d . . . 
H43A H 0.277(3) -0.032(9) -0.066(2) 0.027 Uiso 1 1 d . . . 
H2B H 0.274(3) -0.479(9) -0.045(2) 0.027 Uiso 1 1 d . . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Br1 0.0307(2) 0.0431(3) 0.0194(2) 0.0014(2) 0.00641(16) 0.00046(19) 
Br2 0.0460(3) 0.0529(3) 0.0169(2) 0.0037(2) 0.00711(17) 0.0134(2) 
S2 0.0209(5) 0.0185(4) 0.0151(4) 0.0002(4) 0.0037(4) 0.0018(4) 
S1 0.0168(4) 0.0238(5) 0.0183(5) 0.0053(4) 0.0000(3) -0.0023(3) 
O5 0.0179(13) 0.0323(15) 0.0233(14) 0.0019(14) 0.0063(10) -0.0016(12) 
O4 0.0225(13) 0.0163(13) 0.0223(14) 0.0035(12) 0.0058(10) -0.0013(11) 
O6 0.0344(17) 0.0224(14) 0.0209(15) -0.0042(12) 0.0009(12) 0.0040(12) 
O1 0.0225(14) 0.0139(12) 0.0242(15) 0.0004(11) 0.0040(11) 0.0022(10) 
C9 0.0171(18) 0.0189(17) 0.0165(18) 0.0036(15) 0.0019(14) 0.0009(14) 
N2 0.0277(18) 0.0176(16) 0.0121(16) -0.0019(13) 0.0045(13) -0.0009(13) 
N1 0.0238(17) 0.0142(15) 0.0193(16) 0.0017(13) 0.0033(13) -0.0007(12) 
C10 0.0172(18) 0.0151(17) 0.028(2) 0.0012(16) 0.0055(15) 0.0015(14) 
C44 0.0148(17) 0.0178(17) 0.0174(18) -0.0014(15) 0.0025(13) 0.0027(13) 
C8 0.0185(18) 0.0148(16) 0.0185(19) -0.0031(15) 0.0037(14) 0.0001(14) 
C15 0.0216(19) 0.0133(16) 0.0175(19) 0.0020(15) 0.0054(15) 0.0013(14) 
C1 0.027(2) 0.030(2) 0.0169(18) -0.0024(17) 0.0037(15) -0.0080(17) 
C16 0.0180(19) 0.0186(17) 0.0185(19) 0.0060(15) 0.0054(14) -0.0011(14) 
C5 0.023(2) 0.0181(17) 0.021(2) 0.0025(16) 0.0027(15) 0.0015(15) 
C14 0.0210(19) 0.0201(18) 0.0179(18) 0.0016(16) 0.0038(14) 0.0007(15) 
C36 0.0173(18) 0.0135(16) 0.0174(18) 0.0020(15) 0.0053(14) 0.0000(13) 
C32 0.0183(18) 0.0185(18) 0.0201(19) 0.0006(16) 0.0027(14) 0.0005(14) 
C37 0.0171(18) 0.0191(17) 0.0159(18) -0.0026(16) 0.0036(14) -0.0004(14) 
O2 0.0182(14) 0.0371(16) 0.0189(14) 0.0026(13) 0.0016(11) 0.0021(12) 
C23 0.0212(18) 0.0220(18) 0.0181(18) 0.0052(17) 0.0021(14) 0.0029(16) 
C7 0.0096(16) 0.0216(18) 0.0195(19) -0.0002(16) 0.0015(13) -0.0006(13) 
C17 0.0187(18) 0.0240(19) 0.0185(17) 0.0029(17) 0.0022(14) 0.0032(16) 
C51 0.021(2) 0.0233(19) 0.021(2) 0.0006(17) 0.0031(15) -0.0019(15) 
C43 0.0190(18) 0.0123(16) 0.0145(17) 0.0014(14) 0.0055(14) 0.0007(13) 
C45 0.0235(19) 0.0206(19) 0.0197(19) 0.0042(17) 0.0014(15) 0.0002(16) 
C35 0.0148(17) 0.0191(17) 0.0188(19) 0.0024(16) 0.0015(14) 0.0016(14) 
C4 0.0163(18) 0.0202(18) 0.0201(19) 0.0007(16) 0.0007(14) -0.0027(14) 
C50 0.0174(18) 0.0237(19) 0.0150(18) -0.0020(15) 0.0036(14) 0.0011(14) 
C31 0.024(2) 0.025(2) 0.0192(19) -0.0003(18) 0.0012(14) -0.0018(17) 
O3 0.0325(17) 0.0301(16) 0.0272(17) 0.0098(14) -0.0013(13) -0.0101(13) 
C12 0.0166(19) 0.032(2) 0.023(2) 0.0025(18) -0.0017(15) -0.0014(16) 
C55 0.023(2) 0.030(2) 0.027(2) 0.0010(19) -0.0007(17) -0.0073(17) 
C22 0.0187(18) 0.026(2) 0.0134(17) 0.0005(16) 0.0012(13) -0.0032(15) 
C11 0.022(2) 0.026(2) 0.020(2) -0.0006(17) -0.0009(16) -0.0027(16) 
C3 0.0214(19) 0.0182(18) 0.024(2) 0.0016(17) -0.0012(15) 0.0011(15) 
C42 0.025(2) 0.0183(17) 0.0189(19) 0.0030(16) 0.0067(15) 0.0018(15) 
C48 0.021(2) 0.0196(19) 0.029(2) -0.0035(17) 0.0076(16) -0.0043(15) 
C39 0.024(2) 0.021(2) 0.0208(19) 0.0022(17) 0.0015(15) 0.0027(16) 
C27 0.021(2) 0.0253(19) 0.0181(19) 0.0010(17) 0.0034(15) -0.0004(15) 
C52 0.027(2) 0.025(2) 0.0174(18) 0.0023(18) 0.0028(15) 0.0020(17) 
C49 0.0184(19) 0.0189(18) 0.023(2) -0.0014(17) 0.0025(15) 0.0021(14) 
C21 0.021(2) 0.0171(18) 0.028(2) 0.0044(16) 0.0053(16) 0.0013(14) 
C29 0.026(2) 0.040(2) 0.0168(19) -0.0005(19) 0.0027(15) 0.0136(19) 
C38 0.0170(18) 0.024(2) 0.0213(19) 0.0019(16) 0.0032(15) -0.0024(15) 
C47 0.0205(19) 0.0247(19) 0.0219(19) -0.0055(19) 0.0002(14) -0.0006(17) 
C18 0.0217(19) 0.026(2) 0.0190(18) 0.0005(18) 0.0009(14) 0.0001(16) 
C46 0.026(2) 0.026(2) 0.0210(19) 0.0060(19) 0.0005(15) -0.0015(18) 
C28 0.028(2) 0.037(2) 0.022(2) -0.006(2) -0.0019(16) -0.0041(19) 
C2 0.027(2) 0.0224(19) 0.0218(19) 0.0089(18) -0.0010(15) -0.0001(17) 
C24 0.026(2) 0.022(2) 0.024(2) -0.0004(17) 0.0058(16) -0.0011(16) 
C41 0.019(2) 0.026(2) 0.026(2) -0.0085(17) 0.0076(16) -0.0048(16) 
C40 0.018(2) 0.030(2) 0.024(2) -0.0017(18) 0.0014(15) 0.0027(16) 
C25 0.0207(19) 0.030(2) 0.0133(18) 0.0008(16) 0.0036(14) -0.0046(16) 
C54 0.023(2) 0.035(2) 0.0176(19) -0.0010(18) 0.0024(15) 0.0022(17) 
C19 0.0180(19) 0.036(2) 0.0175(19) 0.0081(18) 0.0003(15) -0.0015(16) 
C33 0.030(2) 0.0192(18) 0.019(2) 0.0026(16) 0.0088(16) 0.0012(16) 
C13 0.0193(19) 0.024(2) 0.027(2) 0.0059(18) 0.0051(15) 0.0046(16) 
C6 0.024(2) 0.025(2) 0.025(2) -0.0006(18) 0.0065(16) 0.0037(16) 
C30 0.028(2) 0.028(2) 0.0189(19) -0.0072(18) 0.0007(15) 0.0035(17) 
C56 0.026(2) 0.024(2) 0.024(2) 0.0012(17) 0.0021(16) -0.0064(16) 
C57 0.025(2) 0.051(3) 0.032(2) 0.002(2) -0.0047(18) 0.002(2) 
C20 0.019(2) 0.029(2) 0.030(2) 0.0076(18) 0.0060(16) 0.0048(16) 
C34 0.037(2) 0.027(2) 0.021(2) 0.0042(18) 0.0113(18) 0.0034(18) 
C26 0.0146(18) 0.031(2) 0.0224(19) 0.0003(18) -0.0023(14) 0.0017(16) 
 
_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 
Br1 C1 1.901(4) . ? 
Br2 C29 1.899(4) . ? 
S2 O5 1.433(3) . ? 
S2 O6 1.446(3) . ? 
S2 N2 1.616(3) . ? 
S2 C50 1.764(4) . ? 
S1 O2 1.426(3) . ? 
S1 O3 1.451(3) . ? 
S1 N1 1.623(4) . ? 
S1 C22 1.763(4) . ? 
O4 C35 1.221(5) . ? 
O1 C7 1.223(5) . ? 
C9 C10 1.391(5) . ? 
C9 C14 1.394(5) . ? 
C9 C8 1.525(5) . ? 
N2 C43 1.469(5) . ? 
N2 H2B 0.78(5) . ? 
N1 C15 1.480(5) . ? 
N1 H1A 0.84(5) . ? 
C10 C11 1.392(5) . ? 
C10 H10A 0.9300 . ? 
C44 C45 1.387(5) . ? 
C44 C49 1.391(5) . ? 
C44 C43 1.534(5) . ? 
C8 C7 1.526(5) . ? 
C8 C15 1.544(5) . ? 
C8 H8A 1.00(5) . ? 
C15 C16 1.516(5) . ? 
C15 H15A 0.97(5) . ? 
C1 C6 1.376(6) . ? 
C1 C2 1.395(6) . ? 
C16 C17 1.389(5) . ? 
C16 C21 1.401(5) . ? 
C5 C6 1.396(6) . ? 
C5 C4 1.399(5) . ? 
C5 H5A 0.9300 . ? 
C14 C13 1.394(5) . ? 
C14 H14A 0.9300 . ? 
C36 C37 1.521(5) . ? 
C36 C35 1.529(5) . ? 
C36 C43 1.555(5) . ? 
C36 H36A 0.93(5) . ? 
C32 C33 1.399(5) . ? 
C32 C31 1.407(6) . ? 
C32 C35 1.499(5) . ? 
C37 C42 1.389(5) . ? 
C37 C38 1.400(5) . ? 
C23 C24 1.390(5) . ? 
C23 C22 1.401(6) . ? 
C23 H23A 0.9300 . ? 
C7 C4 1.501(5) . ? 
C17 C18 1.405(5) . ? 
C17 H17A 0.9300 . ? 
C51 C50 1.387(5) . ? 
C51 C52 1.399(5) . ? 
C51 H51A 0.9300 . ? 
C43 H43A 0.98(5) . ? 
C45 C46 1.401(5) . ? 
C45 H45A 0.9300 . ? 
C4 C3 1.400(5) . ? 
C50 C56 1.397(5) . ? 
C31 C30 1.391(6) . ? 
C31 H31A 0.9300 . ? 
C12 C13 1.389(6) . ? 
C12 C11 1.390(6) . ? 
C12 H12A 0.9300 . ? 
C55 C54 1.391(6) . ? 
C55 C56 1.395(6) . ? 
C55 H55A 0.9300 . ? 
C22 C27 1.388(5) . ? 
C11 H11A 0.9300 . ? 
C3 C2 1.387(6) . ? 
C3 H3A 0.9300 . ? 
C42 C41 1.385(6) . ? 
C42 H42A 0.9300 . ? 
C48 C49 1.374(6) . ? 
C48 C47 1.393(6) . ? 
C48 H48A 0.9300 . ? 
C39 C40 1.387(6) . ? 
C39 C38 1.389(5) . ? 
C39 H39A 0.9300 . ? 
C27 C26 1.391(5) . ? 
C27 H27A 0.9300 . ? 
C52 C54 1.379(6) . ? 
C52 H52A 0.9300 . ? 
C49 H49A 0.9300 . ? 
C21 C20 1.401(6) . ? 
C21 H21A 0.9300 . ? 
C29 C34 1.371(6) . ? 
C29 C30 1.386(7) . ? 
C38 H38A 0.9300 . ? 
C47 C46 1.390(6) . ? 
C47 H47A 0.9300 . ? 
C18 C19 1.383(6) . ? 
C18 H18A 0.9300 . ? 
C46 H46A 0.9300 . ? 
C28 C25 1.502(5) . ? 
C28 H28A 0.9600 . ? 
C28 H28B 0.9600 . ? 
C28 H28C 0.9600 . ? 
C2 H2A 0.9300 . ? 
C24 C25 1.388(6) . ? 
C24 H24A 0.9300 . ? 
C41 C40 1.388(6) . ? 
C41 H41A 0.9300 . ? 
C40 H40A 0.9300 . ? 
C25 C26 1.398(6) . ? 
C54 C57 1.524(6) . ? 
C19 C20 1.377(6) . ? 
C19 H19A 0.9300 . ? 
C33 C34 1.399(6) . ? 
C33 H33A 0.9300 . ? 
C13 H13A 0.9300 . ? 
C6 H6A 0.9300 . ? 
C30 H30A 0.9300 . ? 
C56 H56A 0.9300 . ? 
C57 H57A 0.9600 . ? 
C57 H57B 0.9600 . ? 
C57 H57C 0.9600 . ? 
C20 H20A 0.9300 . ? 
C34 H34A 0.9300 . ? 
C26 H26A 0.9300 . ? 
 
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 
O5 S2 O6 120.4(2) . . ? 
O5 S2 N2 109.11(18) . . ? 
O6 S2 N2 104.15(19) . . ? 
O5 S2 C50 107.36(18) . . ? 
O6 S2 C50 107.86(19) . . ? 
N2 S2 C50 107.37(19) . . ? 
O2 S1 O3 120.2(2) . . ? 
O2 S1 N1 110.47(17) . . ? 
O3 S1 N1 104.0(2) . . ? 
O2 S1 C22 107.55(19) . . ? 
O3 S1 C22 108.15(19) . . ? 
N1 S1 C22 105.53(18) . . ? 
C10 C9 C14 118.8(3) . . ? 
C10 C9 C8 120.9(3) . . ? 
C14 C9 C8 120.2(3) . . ? 
C43 N2 S2 124.5(3) . . ? 
C43 N2 H2B 123(4) . . ? 
S2 N2 H2B 112(4) . . ? 
C15 N1 S1 122.1(3) . . ? 
C15 N1 H1A 117(3) . . ? 
S1 N1 H1A 116(3) . . ? 
C9 C10 C11 120.7(3) . . ? 
C9 C10 H10A 119.6 . . ? 
C11 C10 H10A 119.6 . . ? 
C45 C44 C49 119.2(3) . . ? 
C45 C44 C43 120.0(3) . . ? 
C49 C44 C43 120.8(3) . . ? 
C9 C8 C7 108.8(3) . . ? 
C9 C8 C15 111.9(3) . . ? 
C7 C8 C15 112.1(3) . . ? 
C9 C8 H8A 110(3) . . ? 
C7 C8 H8A 112(3) . . ? 
C15 C8 H8A 102(3) . . ? 
N1 C15 C16 111.5(3) . . ? 
N1 C15 C8 105.6(3) . . ? 
C16 C15 C8 113.6(3) . . ? 
N1 C15 H15A 106(3) . . ? 
C16 C15 H15A 108(3) . . ? 
C8 C15 H15A 112(3) . . ? 
C6 C1 C2 121.5(4) . . ? 
C6 C1 Br1 118.4(3) . . ? 
C2 C1 Br1 120.1(3) . . ? 
C17 C16 C21 119.3(4) . . ? 
C17 C16 C15 120.6(3) . . ? 
C21 C16 C15 120.0(4) . . ? 
C6 C5 C4 121.0(4) . . ? 
C6 C5 H5A 119.5 . . ? 
C4 C5 H5A 119.5 . . ? 
C13 C14 C9 120.5(4) . . ? 
C13 C14 H14A 119.7 . . ? 
C9 C14 H14A 119.7 . . ? 
C37 C36 C35 109.0(3) . . ? 
C37 C36 C43 114.2(3) . . ? 
C35 C36 C43 110.6(3) . . ? 
C37 C36 H36A 101(3) . . ? 
C35 C36 H36A 110(3) . . ? 
C43 C36 H36A 111(3) . . ? 
C33 C32 C31 119.3(4) . . ? 
C33 C32 C35 122.7(4) . . ? 
C31 C32 C35 118.1(3) . . ? 
C42 C37 C38 119.3(4) . . ? 
C42 C37 C36 120.2(3) . . ? 
C38 C37 C36 120.5(3) . . ? 
C24 C23 C22 118.5(4) . . ? 
C24 C23 H23A 120.7 . . ? 
C22 C23 H23A 120.7 . . ? 
O1 C7 C4 120.7(4) . . ? 
O1 C7 C8 120.9(3) . . ? 
C4 C7 C8 118.4(3) . . ? 
C16 C17 C18 120.5(4) . . ? 
C16 C17 H17A 119.7 . . ? 
C18 C17 H17A 119.7 . . ? 
C50 C51 C52 118.6(4) . . ? 
C50 C51 H51A 120.7 . . ? 
C52 C51 H51A 120.7 . . ? 
N2 C43 C44 112.4(3) . . ? 
N2 C43 C36 106.2(3) . . ? 
C44 C43 C36 110.2(3) . . ? 
N2 C43 H43A 99(3) . . ? 
C44 C43 H43A 113(3) . . ? 
C36 C43 H43A 115(3) . . ? 
C44 C45 C46 120.5(4) . . ? 
C44 C45 H45A 119.7 . . ? 
C46 C45 H45A 119.7 . . ? 
O4 C35 C32 120.0(4) . . ? 
O4 C35 C36 121.6(3) . . ? 
C32 C35 C36 118.4(3) . . ? 
C5 C4 C3 118.6(4) . . ? 
C5 C4 C7 122.2(4) . . ? 
C3 C4 C7 119.3(4) . . ? 
C51 C50 C56 120.9(4) . . ? 
C51 C50 S2 119.9(3) . . ? 
C56 C50 S2 119.2(3) . . ? 
C30 C31 C32 120.0(4) . . ? 
C30 C31 H31A 120.0 . . ? 
C32 C31 H31A 120.0 . . ? 
C13 C12 C11 119.4(4) . . ? 
C13 C12 H12A 120.3 . . ? 
C11 C12 H12A 120.3 . . ? 
C54 C55 C56 120.9(4) . . ? 
C54 C55 H55A 119.5 . . ? 
C56 C55 H55A 119.5 . . ? 
C27 C22 C23 120.9(3) . . ? 
C27 C22 S1 119.5(3) . . ? 
C23 C22 S1 119.5(3) . . ? 
C12 C11 C10 120.2(4) . . ? 
C12 C11 H11A 119.9 . . ? 
C10 C11 H11A 119.9 . . ? 
C2 C3 C4 120.9(4) . . ? 
C2 C3 H3A 119.6 . . ? 
C4 C3 H3A 119.6 . . ? 
C41 C42 C37 120.5(4) . . ? 
C41 C42 H42A 119.7 . . ? 
C37 C42 H42A 119.7 . . ? 
C49 C48 C47 120.1(4) . . ? 
C49 C48 H48A 119.9 . . ? 
C47 C48 H48A 119.9 . . ? 
C40 C39 C38 120.3(4) . . ? 
C40 C39 H39A 119.8 . . ? 
C38 C39 H39A 119.8 . . ? 
C22 C27 C26 119.3(4) . . ? 
C22 C27 H27A 120.4 . . ? 
C26 C27 H27A 120.4 . . ? 
C54 C52 C51 121.6(4) . . ? 
C54 C52 H52A 119.2 . . ? 
C51 C52 H52A 119.2 . . ? 
C48 C49 C44 120.8(4) . . ? 
C48 C49 H49A 119.6 . . ? 
C44 C49 H49A 119.6 . . ? 
C16 C21 C20 119.6(4) . . ? 
C16 C21 H21A 120.2 . . ? 
C20 C21 H21A 120.2 . . ? 
C34 C29 C30 121.7(4) . . ? 
C34 C29 Br2 119.5(4) . . ? 
C30 C29 Br2 118.8(3) . . ? 
C39 C38 C37 120.0(4) . . ? 
C39 C38 H38A 120.0 . . ? 
C37 C38 H38A 120.0 . . ? 
C46 C47 C48 120.0(4) . . ? 
C46 C47 H47A 120.0 . . ? 
C48 C47 H47A 120.0 . . ? 
C19 C18 C17 119.6(4) . . ? 
C19 C18 H18A 120.2 . . ? 
C17 C18 H18A 120.2 . . ? 
C47 C46 C45 119.3(4) . . ? 
C47 C46 H46A 120.4 . . ? 
C45 C46 H46A 120.4 . . ? 
C25 C28 H28A 109.5 . . ? 
C25 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C25 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C3 C2 C1 119.0(4) . . ? 
C3 C2 H2A 120.5 . . ? 
C1 C2 H2A 120.5 . . ? 
C25 C24 C23 121.7(4) . . ? 
C25 C24 H24A 119.1 . . ? 
C23 C24 H24A 119.1 . . ? 
C42 C41 C40 120.2(4) . . ? 
C42 C41 H41A 119.9 . . ? 
C40 C41 H41A 119.9 . . ? 
C39 C40 C41 119.7(4) . . ? 
C39 C40 H40A 120.1 . . ? 
C41 C40 H40A 120.1 . . ? 
C24 C25 C26 118.6(4) . . ? 
C24 C25 C28 121.1(4) . . ? 
C26 C25 C28 120.3(4) . . ? 
C52 C54 C55 118.9(4) . . ? 
C52 C54 C57 120.3(4) . . ? 
C55 C54 C57 120.7(4) . . ? 
C20 C19 C18 120.4(4) . . ? 
C20 C19 H19A 119.8 . . ? 
C18 C19 H19A 119.8 . . ? 
C34 C33 C32 120.1(4) . . ? 
C34 C33 H33A 119.9 . . ? 
C32 C33 H33A 119.9 . . ? 
C12 C13 C14 120.3(4) . . ? 
C12 C13 H13A 119.9 . . ? 
C14 C13 H13A 119.9 . . ? 
C1 C6 C5 119.0(4) . . ? 
C1 C6 H6A 120.5 . . ? 
C5 C6 H6A 120.5 . . ? 
C29 C30 C31 119.4(4) . . ? 
C29 C30 H30A 120.3 . . ? 
C31 C30 H30A 120.3 . . ? 
C55 C56 C50 119.0(4) . . ? 
C55 C56 H56A 120.5 . . ? 
C50 C56 H56A 120.5 . . ? 
C54 C57 H57A 109.5 . . ? 
C54 C57 H57B 109.5 . . ? 
H57A C57 H57B 109.5 . . ? 
C54 C57 H57C 109.5 . . ? 
H57A C57 H57C 109.5 . . ? 
H57B C57 H57C 109.5 . . ? 
C19 C20 C21 120.5(4) . . ? 
C19 C20 H20A 119.7 . . ? 
C21 C20 H20A 119.7 . . ? 
C29 C34 C33 119.4(4) . . ? 
C29 C34 H34A 120.3 . . ? 
C33 C34 H34A 120.3 . . ? 
C27 C26 C25 121.0(4) . . ? 
C27 C26 H26A 119.5 . . ? 
C25 C26 H26A 119.5 . . ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    0.629 
_refine_diff_density_min   -0.877 
_refine_diff_density_rms    0.081