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

# 1. SUBMISSION DETAILS

_publ_contact_author_name         'Prof. Simona Galli'
_publ_contact_author_address
;
      Dipartimento di Scienza e Alta Tecnologia,
      Universita' dell'Insubria,
      Via Valleggio 11, 22100 Como, Italy
;
_publ_contact_author_email        'simona.galli@uninsubria.it'
_publ_contact_author_fax          ?
_publ_contact_author_phone        '+39-031-2386627'

_publ_requested_journal           ?     
_publ_requested_category          'FA'

_publ_contact_letter
;  
;

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

# 2. 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_coeditor_notes
; ?
;
_journal_techeditor_code          ?
_journal_paper_category           ?
_iucr_compatibility_tag           ?
_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         ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
UiO-67-derived bithiophene and bithiazole MIXMOFs for luminescence sensing 
and removal of contaminants of emerging concern in wastewater
;
     
# The loop structure below should contain the names and addresses of all   
# authors, in the required order of publication. Repeat as necessary. 

loop_
    _publ_author_name
    _publ_author_address
   
    'Mercuri, Giorgio'
;   Istituto di Chimica dei Composti Organometallici (ICCOM-CNR),
    Via Madonna del Piano 10, 50019 Sesto Fiorentino, Italy
; 
    'Moroni, Marco'
;   Dipartimento di Scienza e Alta Tecnologia,
    Universita' dell'Insubria,               
    Via Valleggio 11, 22100 Como, Italy
;
    'Galli, Simona'
;   Dipartimento di Scienza e Alta Tecnologia,
    Universita' degli Studi dell'Insubria,
    Via Valleggio 11, 22100 Como, Italy
; 
    'Piccirillo, Clara'
;   CNR NANOTEC, Institute of Nanotechnology, Campus Ecoteckne,
    Via Monteroni, 73100 Lecce, Italy
;   
    'Capodilupo, Agostina-Lina'
;   CNR NANOTEC, Institute of Nanotechnology, Campus Ecoteckne,
    Via Monteroni, 73100 Lecce, Italy
;    
    'Tuci, Giulia'                                                  
;   Istituto di Chimica dei Composti Organometallici (ICCOM-CNR),   
    Via Madonna del Piano 10, 50019 Sesto Fiorentino, Italy         
;                                                                   
    'Giambastiani, Giuliano'                                        
;   Istituto di Chimica dei Composti Organometallici (ICCOM-CNR),   
    Via Madonna del Piano 10, 50019 Sesto Fiorentino, Italy         
;                                                                   
    'Rossin, Andrea'                                                
;   Istituto di Chimica dei Composti Organometallici (ICCOM-CNR),   
    Via Madonna del Piano 10, 50019 Sesto Fiorentino, Italy         
;                                                                   

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

#data_Compound_[Zr6O4(OH)4(PhPh)5(TzTz)]Solv        

_chemical_name_systematic                           
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          'C95.1 H86 N7.7 O46.1 S2 Zr6'        
_chemical_formula_structural     
;
[Zr6 O4 (OH)4 (C14H8O4)5 (C8H2N2O4S2)](C3H7O)5.7 O8.4
;
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C95.1 H86 N7.7 O46.1 S2 Zr6'
_chemical_formula_weight          2685.8  
_chemical_melting_point           ?
_chemical_compound_source         ?                                           

loop_
    _atom_type_symbol
    _atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    
    C  C    'International Tables for Crystallography (Vol. IV)'
    H  H    'International Tables for Crystallography (Vol. IV)'
    N  N    'International Tables for Crystallography (Vol. IV)' 
    O  O    'International Tables for Crystallography (Vol. IV)'
    S  S    'International Tables for Crystallography (Vol. IV)'
    Zr Zr   'International Tables for Crystallography (Vol. IV)'
        	
#==============================================================================

# 1.5. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system 'cubic'
_space_group_name_H-M_alt   'Pn-3'
_space_group_name_Hall      '?'
                                                                     
loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, z'
	'-x, y, -z'
	'-x+1/2, -y+1/2, -z+1/2'
	'-x+1/2, y+1/2, z+1/2'
	'-y, -z, x'
	'-y, z, -x'
	'-y+1/2, -z+1/2, -x+1/2'
	'-y+1/2, z+1/2, x+1/2'
	'-z, -x, y'
	'-z, x, -y'
	'-z+1/2, -x+1/2, -y+1/2'
	'-z+1/2, x+1/2, y+1/2'
	'z, -x, -y'
	'z, x, y'
	'z+1/2, -x+1/2, y+1/2'
	'z+1/2, x+1/2, -y+1/2'
	'y, -z, -x'
	'y, z, x'
	'y+1/2, -z+1/2, x+1/2'
	'y+1/2, z+1/2, -x+1/2'
	'x, -y, -z'
	'x, y, z'
	'x+1/2, -y+1/2, z+1/2'
	'x+1/2, y+1/2, -z+1/2'

_cell_length_a  26.842(1)
_cell_length_b  26.842(1)
_cell_length_c  26.842(1)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 19339(3)

_cell_formula_units_Z     4                                            
_cell_measurement_temperature  298        
                                                                                                         
_pd_calibration_special_details      
; ?
;
_cell_special_details
; ?
;                    

_exptl_crystal_density_diffrn     0.922         
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     'not measured'      
_exptl_crystal_F_000              5404.8

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial               20      # perpendicular to 
                                          # equatorial plane
                                                                                                                                   
_pd_spec_size_equat               20      # parallel to 
                                          # scattering vector 
                                          # in transmission

_pd_spec_size_thick                0.2    # parallel to 
                                          # scattering vector 
                                          # in reflection                              

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                          
;
packed powder pellet
;
_pd_spec_mount_mode         'reflection'  # options are 'reflection' 
                                          # or 'transmission'

_pd_spec_shape              'flat_sheet'  # options are 'cylinder',
                                          # 'flat_sheet' or 'irregular'

_pd_char_particle_morphology 'not measured'                                                                                                                             
_pd_char_colour              'yellow'      # use ICDD colour descriptions      

# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type    ?        
_exptl_absorpt_correction_T_min   ?        
_exptl_absorpt_correction_T_max   ?        

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

# 1.6. EXPERIMENTAL DATA

_exptl_special_details
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;

_diffrn_ambient_temperature      298                    
_diffrn_source_target            Cu                                     
_diffrn_source_type              'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'       
_diffrn_detector_type            'Bruker Lynxeye linear PSD'        
_pd_meas_scan_method             'step'         # options are 'step', 'cont',
                                                # 'tof', 'fixed' or
                                                # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
    _diffrn_radiation_type  'Cu K\a'                 
    _diffrn_radiation_wavelength             
       CuK\a~1~ 1.54056
       CuK\a~2~ 1.54439
_diffrn_radiation_monochromator   'Nickel filter'                

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points       5101                                     
_pd_meas_2theta_range_min          3.0                   
_pd_meas_2theta_range_max        105.0                   
_pd_meas_2theta_range_inc          0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec           ?                    
_pd_instr_dist_spec/detc          ?                    
_pd_meas_2theta_fixed             ?                    

# The following fields are used to identify the programs used.

_computing_data_collection        'Bruker XRD Commander'                  
_computing_cell_refinement        'TOPAS-R V3'
_computing_data_reduction         ?
_computing_structure_solution     'TOPAS-R V3'   
_computing_structure_refinement   'TOPAS-R V3'
_computing_molecular_graphics     ?
_computing_publication_material   ?

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

# 1.7. REFINEMENT DATA                                                                                                            

# Use the next field to give any special details about the fitting of the
# powder pattern.

pd_proc_ls_special_details
                                                                                        
;        
    
    The crystallographically independent portion of the first PhPh2- ligand
    was described, through the z-matrix formalism, by the rigid body:
	
	r1a 0.77 (fixed)
	r2a 1.39 (fixed)
	r3a 1.54 (fixed) 
	r4a 1.25 (fixed) 
	r5a 0.95 (fixed) 
	
	a1a    120 (fixed)
	
	tors1a   0 (fixed)
	tors2a 180 (fixed) 
	
	z_matrix A1a
	z_matrix C1a  A1a  =r1a; 
	z_matrix C2a  C1a  =r2a; A1a  =a1a;
	z_matrix H1a  C2a  =r5a; C1a  =a1a; A1a  =tors1a;
	z_matrix C3a  C2a  =r2a; C1a  =a1a; A1a  =tors2a;
	z_matrix H2a  C3a  =r5a; C2a  =a1a; H1a  =tors1a;
	z_matrix C4a  C3a  =r2a; C2a  =a1a; C1a  =tors1a;
	z_matrix C7a  C4a  =r3a; C3a  =a1a; C2a  =tors2a;
	z_matrix O1a  C7a  =r4a; C4a  =a1a; C3a  =tors2a;
	z_matrix O2a  C7a  =r4a; C4a  =a1a; C3a  =tors1a;
	z_matrix C5a  C4a  =r2a; C3a  =a1a; C2a  =tors1a;
	z_matrix H3a  C5a  =r5a; C4a  =a1a; C7a  =tors1a;
	z_matrix C6a  C5a  =r2a; C4a  =a1a; A1a  =tors1a;
	z_matrix H4a  C6a  =r5a; C5a  =a1a; H3a  =tors1a;
	
    Rotations of the rigid body about the 
    crystallographic axes a, b, c:   9,  47.0(9), 8.9(4)  
    
    Position of the center of mass A1a: 0, 0.263(6), 0
   
    The crystallographically independent portion of the second PhPh2- ligand
    was described, through the z-matrix formalism, by the rigid body:
    
   	r1b  0.77 (fixed)           
	r2b  1.39 (fixed)                                       
	r3b  1.54 (fixed)
	r4b  1.25 (fixed)
	r5b  0.95 (fixed)
	
	a1b    120 (fixed)
	
	tors1b   0 (fixed)
	tors2b 180 (fixed)
	
	z_matrix A1b
	z_matrix C1b  A1b  =r1b; 
	z_matrix C2b  C1b  =r2b; A1b  =a1b;
	z_matrix H1b  C2b  =r5b; C1b  =a1b; A1b  =tors1b;
	z_matrix C3b  C2b  =r2b; C1b  =a1b; A1b  =tors2b;
	z_matrix H2b  C3b  =r5b; C2b  =a1b; H1b  =tors1b;
	z_matrix C4b  C3b  =r2b; C2b  =a1b; C1b  =tors1b;
	z_matrix C7b  C4b  =r3b; C3b  =a1b; C2b  =tors2b;
	z_matrix O1b  C7b  =r4b; C4b  =a1b; C3b  =tors2b;
	z_matrix O2b  C7b  =r4b; C4b  =a1b; C3b  =tors1b;
	z_matrix C5b  C4b  =r2b; C3b  =a1b; C2b  =tors1b;
	z_matrix H3b  C5b  =r5b; C4b  =a1b; C7b  =tors1b;
	z_matrix C6b  C5b  =r2b; C4b  =a1b; A1b  =tors1b;
	z_matrix H4b  C6b  =r5b; C5b  =a1b; H3b  =tors1b;
    
    Rotations of the rigid body about the 
    crystallographic axes a, b, c:   0,  -50.5(6),  -1.1(4) 
    
    Position of the center of mass A1b: 0.5, 0.236(6), 0
    
    The crystallographically independent portion of the first TzTz2- ligand
    was described, through the z-matrix formalism, by the rigid body:
    
    r1c  0.77 (fixed)        
	r2c  1.39 (fixed)                                       
	r3c  0.95 (fixed)
	r4c  1.39 (fixed)
	r5c  1.75 (fixed) 
	r6c  1.54 (fixed) 
	r7c  1.25 (fixed)           
	
	a1c  126.5 (fixed)
	a2c  123.4 (fixed)
	a3c  113.2 (fixed)
	a4c  112.1 (fixed)
	a5c  128   (fixed)
	a6c  120   (fixed)
	
	tors1c   0 (fixed)
	tors2c 180 (fixed)
	
	z_matrix B1c
	z_matrix C1c	B1c  =r1c;
	z_matrix N1c	C1c  =r2c;	B1c  =a1c;
	z_matrix H1c	N1c  =r3c;	C1c  =a2c;	B1c  =tors1c;
	z_matrix C2c	N1c  =r4c;	C1c  =a3c;	B1c  =tors2c;
	z_matrix H2c	C2c  =r3c;	N1c  =a2c;	H1c  =tors1c;
	z_matrix C3c	C2c  =r2c;	N1c  =a3c;	C1c  =tors1c;
	z_matrix S1c	C3c  =r5c;	C2c  =a4c;	N1c  =tors1c;
	z_matrix C4c	C3c  =r6c;	C2c  =a5c;	N1c  =tors2c;
	z_matrix O1c	C4c  =r7c;	C3c  =a6c;	C2c  =tors1c;
	z_matrix O2c	C4c  =r7c;	O1c  =a6c;	N1c  =tors2c;
                
    Rotations of the rigid body about the 
    crystallographic axes a, b, c:   9,  62(2),  10(2) 
    
    Position of the center of mass B1c: 0, 0.26(3), 0
       	
    The crystallographically independent portion of the second TzTz2- ligand
    was described, through the z-matrix formalism, by the rigid body:   	
       	
    r1d  0.77 (fixed)            
	r2d  1.39 (fixed)                                      
	r3d  0.95 (fixed)
	r4d  1.39 (fixed)
	r5d  1.75 (fixed) 
	r6d  1.54 (fixed) 
	r7d  1.25 (fixed)           
	
	a1d  126.5 (fixed)
	a2d  123.4 (fixed)
	a3d  113.2 (fixed)
	a4d  112.1 (fixed)
	a5d  128   (fixed)
	a6d  120   (fixed)
	           
	tors1d   0 (fixed)
	tors2d 180 (fixed)
	
	z_matrix B1d
	z_matrix C1d	B1d  =r1d;
	z_matrix N1d	C1d  =r2d;	B1d  =a1d;
	z_matrix H1d	N1d  =r3d;	C1d  =a2d;	B1d  =tors1d;
	z_matrix C2d	N1d  =r4d;	C1d  =a3d;	B1d  =tors2d;
	z_matrix H2d	C2d  =r3d;	N1d  =a2d;	H1d  =tors1d;
	z_matrix C3d	C2d  =r2d;	N1d  =a3d;	C1d  =tors1d;
	z_matrix S1d	C3d  =r5d;	C2d  =a4d;	N1d  =tors1d;
	z_matrix C4d	C3d  =r6d;	C2d  =a5d;	N1d  =tors2d;
	z_matrix O1d	C4d  =r7d;	C3d  =a6d;	C2d  =tors1d;
	z_matrix O2d	C4d  =r7d;	O1d  =a6d;	N1d  =tors2d;
		
    Rotations of the rigid body about the 
    crystallographic axes a, b, c:   0,  -28(2),  -6(2) 
    
    Position of the center of mass B1d: 0.5, 0.23(2), 0
    
    The first dimethylformamide molecule was described, through
    the z-matrix formalism, by the rigid body:
    
    r1s  1.35 (fixed)          
	r2s  1.25 (fixed)                                       
	r3s  0.95 (fixed)
	
	a1s 120   (fixed)
	a2s 109.5 (fixed)
	
	tors1s 180 (fixed)
	tors2s 120 (fixed)
	
	z_matrix C1s
	z_matrix N1s  C1s  =r1s; 
	z_matrix O1s  C1s  =r2s; N1s  =a1s;
	z_matrix H1s  C1s  =r3s; O1s  =a1s; N1s  =tors1s;
	z_matrix C2s  N1s  =r1s; C1s  =a2s; O1s  =tors2s;
	z_matrix C3s  N1s  =r1s; C1s  =a2s; C2s  =tors2s;
	z_matrix H2s  C2s  =r3s; N1s  =a2s; C1s  =tors2s;
    z_matrix H3s  C2s  =r3s; H2s  =a2s; C1s  =tors2s;
	z_matrix H4s  C2s  =r3s; N1s  =a2s; H2s  =tors2s;
	z_matrix H5s  C3s  =r3s; N1s  =a2s; C1s  =tors2s;
	z_matrix H6s  C3s  =r3s; N1s  =a2s; H5s  =tors2s;
	z_matrix H7s  C3s  =r3s; N1s  =a2s; C2s  =tors2s;
    
    Rotation about the N1s C2s bond: 220.6 (fixed)
    Rotation about the N1s C3s bond: 112.4 (fixed)
    
    Rotations of the rigid body about the 
    crystallographic axes a, b, c:   273(4),  14(5),  307(2) 
    
    Position of the center of mass C1s: 0.527(4), 0.290(5), 0.320(5)
    
    The second dimethylformamide molecule was described, through
    the z-matrix formalism, by the rigid body:
    
    r1t  1.35 (fixed)           
	r2t  1.25 (fixed)                                       
	r3t  0.95 (fixed)
	
	a1t 120   (fixed)
	a2t 109.5 (fixed)
	
	tors1t 180 (fixed)
	tors2t 120 (fixed)
	
	z_matrix C1t
	z_matrix N1t  C1t  =r1t; 
	z_matrix O1t  C1t  =r2t; N1t  =a1t;
	z_matrix H1t  C1t  =r3t; O1t  =a1t; N1t  =tors1t;
	z_matrix C2t  N1t  =r1t; C1t  =a2t; O1t  =tors2t;
	z_matrix C3t  N1t  =r1t; C1t  =a2t; C2t  =tors2t;
	z_matrix H2t  C2t  =r3t; N1t  =a2t; C1t  =tors2t;
    z_matrix H3t  C2t  =r3t; H2t  =a2t; C1t  =tors2t;
	z_matrix H4t  C2t  =r3t; N1t  =a2t; H2t  =tors2t;
	z_matrix H5t  C3t  =r3t; N1t  =a2t; C1t  =tors2t;
	z_matrix H6t  C3t  =r3t; N1t  =a2t; H5t  =tors2t;
	z_matrix H7t  C3t  =r3t; N1t  =a2t; C2t  =tors2t;

    Rotation about the N1t C2t bond: -58.3 (fixed)
    Rotation about the N1t C3t bond: 279.0 (fixed)
    
    Rotations of the rigid body about the 
    crystallographic axes a, b, c:   -208(1),  15(2),  -43(3) 
    
    Position of the center of mass C1t: 0.634(2), 0.611(2), 0.122(2)
;      

# The next three items are given as text         
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     'none'
_pd_proc_ls_prof_R_factor        0.019
_pd_proc_ls_prof_wR_factor       0.024
_pd_proc_ls_prof_wR_expected     0.012   

_refine_special_details          
; 
?                                                                                             
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      '1/[Y~i~]'
_refine_ls_hydrogen_treatment    'fixed'
_refine_ls_extinction_method     none                
_refine_ls_extinction_coef       ?                 
_refine_ls_number_parameters     78 
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   ?
_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min            4.0
_pd_proc_2theta_range_max          105.0
_pd_proc_2theta_range_inc            0.02

loop_
_pd_proc_wavelength
1.540562            
1.544390

_pd_block_diffractogram_id       ? # The id used for the block
				                   # containing the powder 
				                   # pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?
 
#==============================================================================

# 1.8. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zr1 Zr+4 24 0.25617(70) 0.24614(89) 0.15662(29)  1         0.10(20)
O1  O-2  24 0.2940(31)  0.2004(35)  0.2054(39)   1         2.10(12)
O2  O-1  8  0.2025(50)  0.2025(50)  0.2025(50)   1         2.10(12)
C1a C    24 0.02118224  0.2619904   0.01930699   0.8333333 2.10(12)
C2a C    24 0.07048955  0.2656488   0.003910658  0.8333333 2.10(12)
H1a H    24 0.07805486  0.2696416   -0.03043233  0.8333333 2.10(12)
C3a C    24 0.1087276   0.2634652   0.03876354   0.8333333 2.10(12)
H2a H    24 0.1424269   0.2659656   0.02824087   0.8333333 2.10(12)
C4a C    24 0.09765839  0.2576231   0.08901277   0.8333333 2.10(12)
C7a C    24 0.1400229   0.2552038   0.1276268    0.8333333 2.10(12)
O1a O    24 0.1300685   0.2499502   0.1728149    0.8333333 2.10(12)
O2a O    24 0.184364    0.2584938   0.1137811    0.8333333 2.10(12)
C5a C    24 0.04835108  0.2539647   0.1044091    0.8333333 2.10(12)
H3a H    24 0.04078578  0.2499719   0.1387521    0.8333333 2.10(12)
C6a C    24 0.01011301  0.2561483   0.06955622   0.8333333 2.10(12)
H4a H    24 -0.02358623 0.2536479   0.08007889   0.8333333 2.10(12)
C1b C    24 0.4778646   0.2364995   0.01824122   0.8333333 2.10(12)
C2b C    24 0.486397    0.2363301   0.06931776   0.8333333 2.10(12)
H1b H    24 0.5195383   0.2356721   0.08172077   0.8333333 2.10(12)
C3b C    24 0.4464383   0.2371235   0.1022467    0.8333333 2.10(12)
H2b H    24 0.4522698   0.2370077   0.1371551    0.8333333 2.10(12)
C4b C    24 0.3979473   0.2380862   0.08409915   0.8333333 2.10(12)
C7b C    24 0.3536765   0.2389652   0.1205816    0.8333333 2.10(12)
O1b O    24 0.3100694   0.239831    0.1042618    0.8333333 2.10(12)
O2b O    24 0.3613495   0.2388129   0.1665137    0.8333333 2.10(12)
C5b C    24 0.3894149   0.2382556   0.03302261   0.8333333 2.10(12)
H3b H    24 0.3562735   0.2389136   0.02061959   0.8333333 2.10(12)
C6b C    24 0.4293736   0.2374623   9.36506e-005 0.8333333 2.10(12)
H4b H    24 0.4235421   0.237578    -0.03481477  0.8333333 2.10(12)
C1c C    24 0.02547348  0.2608397   0.01319134   0.1666667 2.10(12)
N1c N    24 0.07189987  0.2643082   -0.009484698 0.1666667 2.10(12)
H1c H    24 0.07632832  0.2670394   -0.04449251  0.1666667 2.10(12)
C2c C    24 0.1111926   0.2633769   0.02423266   0.1666667 2.10(12)
H2c H    24 0.145187    0.2654074   0.01459567   0.1666667 2.10(12)
C3c C    24 0.09572423  0.2591748   0.07347406   0.1666667 2.10(12)
S1c S    24 0.03079679  0.2562654   0.07862526   0.1666667 2.10(12)
C4c C    24 0.1282838   0.2569964   0.1206627    0.1666667 2.10(12)
O1c O    24 0.1746672   0.2590689   0.1170641    0.1666667 2.10(12)
O2c O    24 0.1083287   0.2531557   0.1625638    0.1666667 2.10(12)
C1d C    24 0.4866074   0.2331614   0.02532018   0.1666667 2.10(12)
N1d N    24 0.5087222   0.2305831   0.07207411   0.1666667 2.10(12)
H1d H    24 0.5435398   0.2265239   0.07696051   0.1666667 2.10(12)
C2d C    24 0.4747501   0.2345438   0.1109566    0.1666667 2.10(12)
H2d H    24 0.4840051   0.2334648   0.1451004    0.1666667 2.10(12)
C3d C    24 0.4258692   0.2402426   0.09483759   0.1666667 2.10(12)
S1d S    24 0.4213923   0.2407645   0.02979717   0.1666667 2.10(12)
C4d C    24 0.3785495   0.2457593   0.1268072    0.1666667 2.10(12)
O1d O    24 0.3816668   0.2453959   0.1732702    0.1666667 2.10(12)
O2d O    24 0.3370235   0.2506007   0.1062936    0.1666667 2.10(12)
C1s C    24 0.52686     0.2902      0.32031      0.304(16) 2.1
N1s N    24 0.5671353   0.3202202   0.3228028    0.304(16) 2.1
O1s O    24 0.4844084   0.307455    0.3286037    0.304(16) 2.1
H1s H    24 0.5307813   0.2559609   0.3122525    0.304(16) 2.1
C2s C    24 0.5987409   0.3030265   0.3579452    0.304(16) 2.1
C3s C    24 0.5904026   0.3208336   0.2782183    0.304(16) 2.1
H2s H    24 0.5813302   0.2814732   0.3799666    0.304(16) 2.1
H3s H    24 0.6273011   0.3160558   0.3742905    0.304(16) 2.1
H4s H    24 0.6251053   0.2852249   0.3424327    0.304(16) 2.1
H5s H    24 0.624677    0.3132151   0.2826731    0.304(16) 2.1
H6s H    24 0.575662    0.2967616   0.2568672    0.304(16) 2.1
H7s H    24 0.587248    0.3529505   0.2636867    0.304(16) 2.1
C1t C    24 0.63431     0.61114     0.12247      0.649(13) 2.1
N1t N    24 0.609877    0.6020525   0.07945875   0.649(13) 2.1
O1t O    24 0.6172476   0.6420217   0.1528649    0.649(13) 2.1
H1t H    24 0.6644711   0.5940648   0.129637     0.649(13) 2.1
C2t C    24 0.6396939   0.6132279   0.04052828   0.649(13) 2.1
C3t C    24 0.5971031   0.5534529   0.07735188   0.649(13) 2.1
H2t H    24 0.6684408   0.5925992   0.04136106   0.649(13) 2.1
H3t H    24 0.6468193   0.6426891   0.02225581   0.649(13) 2.1
H4t H    24 0.6221584   0.6077819   0.01027164   0.649(13) 2.1
H5t H    24 0.586898    0.5425185   0.1094285    0.649(13) 2.1
H6t H    24 0.5704651   0.5492217   0.05443619   0.649(13) 2.1
H7t H    24 0.6249387   0.5343728   0.06668673   0.649(13) 2.1
O1r O    24 0.5812(17)  0.4427(18)  0.4925(15)   1.365(45) 2.1(23)