# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_H2TzTz_2H2O
_database_code_depnum_ccdc_archive 'CCDC 1883496'
loop_
_audit_author_name
_audit_author_address
'A. Rossin'
;ICCOM CNR
Italy
;
_audit_update_record             
;
2018-12-06 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_audit_creation_date             2015-05-07T14:24:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C8  H4  N2  O4 S2, 2 (H2 O)'
_chemical_formula_sum            'C8 H8 N2 O6 S2'
_chemical_formula_weight         292.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.266(8)
_cell_length_b                   3.694(14)
_cell_length_c                   18.297(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.624(5)
_cell_angle_gamma                90
_cell_volume                     1122.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5438
_cell_measurement_theta_min      5.2910
_cell_measurement_theta_max      72.1470
_cell_measurement_wavelength     1.5418

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.002
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_colour            light
_exptl_crystal_F_000             600

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.52633
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 8.1241
_diffrn_orient_matrix_ub_11      0.0317195
_diffrn_orient_matrix_ub_12      0.1483388
_diffrn_orient_matrix_ub_13      -0.0600301
_diffrn_orient_matrix_ub_21      0.0778688
_diffrn_orient_matrix_ub_22      0.1255909
_diffrn_orient_matrix_ub_23      0.0705541
_diffrn_orient_matrix_ub_31      0.0392741
_diffrn_orient_matrix_ub_32      -0.3688817
_diffrn_orient_matrix_ub_33      -0.0001164
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_number            10613
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.478
_diffrn_reflns_theta_max         72.313
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_reflns_number_total             2172
_reflns_number_gt                1432
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+54.2067P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2172
_refine_ls_number_parameters     173
_refine_ls_number_restraints     4
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.1337
_refine_ls_wR_factor_ref         0.335
_refine_ls_wR_factor_gt          0.3259
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_restrained_S_all      1.319
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.033
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.204

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5143(7) -0.038(3) 0.7181(7) 0.015(2) Uani 1 d . .
C2 C 0.5084(7) -0.220(3) 0.6024(7) 0.016(2) Uani 1 d . .
H2 H 0.4846 -0.3188 0.5496 0.02 Uiso 1 calc . .
C3 C 0.5874(7) -0.105(3) 0.6369(7) 0.016(3) Uani 1 d . .
C4 C 0.6445(7) -0.119(4) 0.5989(8) 0.020(3) Uani 1 d . .
C5 C 0.4862(7) 0.038(3) 0.7802(7) 0.017(3) Uani 1 d . .
C6 C 0.4908(7) 0.219(4) 0.8966(7) 0.017(3) Uani 1 d . .
H6 H 0.5144 0.3213 0.949 0.02 Uiso 1 calc . .
C7 C 0.4129(7) 0.106(3) 0.8631(7) 0.015(2) Uani 1 d . .
C8 C 0.3558(7) 0.118(3) 0.9010(7) 0.016(2) Uani 1 d . .
N1 N 0.4677(6) -0.184(3) 0.6481(6) 0.017(2) Uani 1 d . .
N2 N 0.5331(6) 0.179(3) 0.8515(6) 0.019(2) Uani 1 d . .
O1 O 0.7140(5) 0.033(3) 0.6424(5) 0.021(2) Uani 1 d . .
H1 H 0.7443 0.0167 0.6185 0.031 Uiso 1 calc . .
O2 O 0.6261(5) -0.293(2) 0.5336(5) 0.0148(12) Uani 1 d . .
O3 O 0.3740(5) 0.218(2) 0.9669(5) 0.0148(12) Uani 1 d . .
O4 O 0.2860(5) -0.036(3) 0.8570(5) 0.021(2) Uani 1 d . .
H105 H 0.250(9) -0.03(4) 0.883(9) 0.031 Uiso 1 d . .
O5 O 0.6926(6) 0.465(3) 0.9289(7) 0.035(3) Uani 1 d . .
H100 H 0.645(4) 0.41(5) 0.899(9) 0.053 Uiso 1 d . .
H110 H 0.686(11) 0.67(2) 0.945(10) 0.053 Uiso 1 d . .
O6 O 0.1932(6) 0.034(3) 0.9297(6) 0.033(3) Uani 1 d . .
H102 H 0.217(10) -0.06(5) 0.976(5) 0.05 Uiso 1 d . .
H103 H 0.167(10) -0.13(4) 0.898(9) 0.05 Uiso 1 d . .
S1 S 0.61109(17) 0.0541(8) 0.73262(17) 0.0154(7) Uani 1 d . .
S2 S 0.38892(17) -0.0533(8) 0.76743(17) 0.0164(7) Uani 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
C1 0.010(6) 0.022(6) 0.018(6) -0.002(5) 0.011(5) 0.005(5)
C2 0.013(6) 0.015(6) 0.022(6) -0.013(5) 0.008(5) -0.007(5)
C3 0.020(6) 0.020(6) 0.012(5) 0.001(5) 0.010(5) 0.001(5)
C4 0.015(6) 0.018(6) 0.027(6) 0.005(5) 0.008(5) 0.005(5)
C5 0.016(6) 0.019(6) 0.017(6) 0.002(5) 0.008(5) -0.002(5)
C6 0.013(6) 0.022(6) 0.016(5) 0.007(5) 0.007(5) 0.008(5)
C7 0.017(6) 0.013(6) 0.015(5) -0.001(5) 0.008(5) 0.004(5)
C8 0.014(6) 0.015(6) 0.020(6) 0.004(5) 0.008(5) 0.003(5)
N1 0.016(5) 0.018(5) 0.016(5) -0.001(4) 0.007(4) 0.000(5)
N2 0.014(5) 0.030(6) 0.017(5) 0.002(5) 0.008(4) -0.006(5)
O1 0.014(4) 0.034(5) 0.016(4) -0.007(4) 0.009(4) -0.008(4)
O2 0.015(3) 0.017(3) 0.015(3) -0.005(2) 0.008(2) -0.001(2)
O3 0.015(3) 0.017(3) 0.015(3) -0.005(2) 0.008(2) -0.001(2)
O4 0.016(4) 0.025(5) 0.023(4) 0.000(4) 0.009(4) 0.001(4)
O5 0.026(5) 0.047(7) 0.043(6) -0.016(5) 0.024(5) -0.009(5)
O6 0.023(5) 0.059(7) 0.024(5) 0.011(5) 0.017(5) 0.005(5)
S1 0.0151(14) 0.0188(15) 0.0153(13) -0.0035(11) 0.0095(11) -0.0021(12)
S2 0.0150(14) 0.0205(15) 0.0145(14) -0.0022(12) 0.0069(11) -0.0023(12)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.322(16) . ?
C1 C5 1.455(15) . ?
C1 S1 1.709(11) . ?
C2 N1 1.338(15) . ?
C2 C3 1.379(16) . ?
C2 H2 0.95 . ?
C3 C4 1.477(16) . ?
C3 S1 1.723(12) . ?
C4 O2 1.272(15) . ?
C4 O1 1.310(15) . ?
C5 N2 1.332(16) . ?
C5 S2 1.727(12) . ?
C6 N2 1.352(14) . ?
C6 C7 1.360(17) . ?
C6 H6 0.95 . ?
C7 C8 1.474(16) . ?
C7 S2 1.721(11) . ?
C8 O3 1.170(14) . ?
C8 O4 1.319(15) . ?
O1 H1 0.84 . ?
O4 H105 0.96(15) . ?
O5 H100 0.84(2) . ?
O5 H110 0.84(2) . ?
O6 H102 0.84(2) . ?
O6 H103 0.84(2) . ?

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
N1 C1 C5 122.8(10) . . ?
N1 C1 S1 116.1(8) . . ?
C5 C1 S1 121.2(9) . . ?
N1 C2 C3 115.5(10) . . ?
N1 C2 H2 122.2 . . ?
C3 C2 H2 122.3 . . ?
C2 C3 C4 125.7(11) . . ?
C2 C3 S1 110.1(8) . . ?
C4 C3 S1 124.2(9) . . ?
O2 C4 O1 126.7(11) . . ?
O2 C4 C3 119.8(11) . . ?
O1 C4 C3 113.2(11) . . ?
N2 C5 C1 123.3(10) . . ?
N2 C5 S2 114.4(9) . . ?
C1 C5 S2 122.3(9) . . ?
N2 C6 C7 116.5(11) . . ?
N2 C6 H6 121.8 . . ?
C7 C6 H6 121.7 . . ?
C6 C7 C8 126.2(11) . . ?
C6 C7 S2 109.9(9) . . ?
C8 C7 S2 123.9(9) . . ?
O3 C8 O4 123.5(11) . . ?
O3 C8 C7 122.8(11) . . ?
O4 C8 C7 113.2(10) . . ?
C1 N1 C2 110.2(10) . . ?
C5 N2 C6 110.1(10) . . ?
C4 O1 H1 109.5 . . ?
C8 O4 H105 112(9) . . ?
H100 O5 H110 102(10) . . ?
H102 O6 H103 108(10) . . ?
C1 S1 C3 88.2(6) . . ?
C7 S2 C5 89.1(6) . . ?

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
C2 H2 O2 0.95 2.43 3.221(14) 140.6 3_646
C6 H6 O3 0.95 2.61 3.393(15) 140.2 3_667
O1 H1 O5 0.84 1.72 2.557(13) 177.6 2_646
O4 H105 O6 0.96(15) 1.61(16) 2.567(13) 172(16) .
O5 H100 N2 0.84(2) 2.04(6) 2.860(15) 165(19) .
O5 H110 O3 0.84(2) 2.33(15) 2.902(12) 126(16) 3_667
O6 H102 O2 0.84(2) 2.37(17) 2.802(12) 113(14) 4_556
O6 H102 O5 0.84(2) 2.38(9) 3.153(16) 153(17) 3_657

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zr_tcpp
_database_code_depnum_ccdc_archive 'CCDC 1883540'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
zr 17.87650 1.27618 10.94800 11.91600 5.41732 0.11762 3.65721 87.66270 2.06929
-0.31400 2.24500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690
0.31900 0.55700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'P n -3'
_symmetry_space_group_name_Hall  '-P 2ab 2bc 3'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x,-y+1/2,-z+1/2
-x+1/2,y,-z+1/2
-x+1/2,-y+1/2,z
y,z,x
-y+1/2,-z+1/2,x
y,-z+1/2,-x+1/2
-y+1/2,z,-x+1/2
z,x,y
-z+1/2,x,-y+1/2
-z+1/2,-x+1/2,y
z,-x+1/2,-y+1/2
-x,-y,-z
-x,y+1/2,z+1/2
x+1/2,-y,z+1/2
x+1/2,y+1/2,-z
-y,-z,-x
y+1/2,z+1/2,-x
-y,z+1/2,x+1/2
y+1/2,-z,x+1/2
-z,-x,-y
z+1/2,-x,y+1/2
z+1/2,x+1/2,-y
-z,x+1/2,y+1/2

_cell_length_a                   25.3505(8)
_cell_length_b                   25.3505(8)
_cell_length_c                   25.3505(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     16291.4(9)
_cell_formula_units_Z            ?
_cell_measurement_temperature    ?
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

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

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The 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               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      ?
_diffrn_source                   
? # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           X-ray
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

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

_pd_meas_number_of_points        7800
_pd_meas_2theta_range_min        2.00000
_pd_meas_2theta_range_max        79.99000
_pd_meas_2theta_range_inc        0.010000

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

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

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        5.9358
_pd_proc_ls_prof_wR_factor       7.9824
_pd_proc_ls_prof_wR_expected     5.8786

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       25.7107
_pd_proc_ls_prof_cwR_factor      22.6499
_pd_proc_ls_prof_cwR_expected    16.6805

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.8438
_pd_proc_ls_prof_echi2           1.8579

#  Items related to LS refinement

_refine_ls_R_I_factor            8.1417
_refine_ls_number_reflns         1941
_refine_ls_number_parameters     123
_refine_ls_number_restraints     67

# 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        1.9892
_pd_proc_2theta_range_max        79.9792
_pd_proc_2theta_range_inc        0.010000
_pd_proc_wavelength              1.540598

_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     ?

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

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
ZrA 0.5064(2) 0.4999(3) 0.40666(18) 0.034(2) 1.00000 Uiso Zr
OA 0.43024(20) 0.5237(9) 0.3742(4) 0.01267 1.00000 Uiso O
OB 0.3600(3) 0.5033(12) 0.4274(2) 0.01267 1.00000 Uiso O
CA 0.38371(18) 0.5071(6) 0.3831(2) 0.01267 1.00000 Uiso C
CB 0.34542(14) 0.5229(7) 0.33869(16) 0.01267 1.00000 Uiso C
NA 0.31957(18) 0.5336(16) 0.2452(5) 0.01267 1.00000 Uiso N
CC 0.3599(6) 0.520(2) 0.27829(19) 0.01267 1.00000 Uiso C
CD 0.2734(2) 0.526(2) 0.2697(3) 0.01267 1.00000 Uiso C
SA 0.2806(2) 0.5195(11) 0.3332(2) 0.01267 1.00000 Uiso S
OC 0.5846(3) 0.4801(9) 0.3781(5) 0.01267 1.00000 Uiso O
OD 0.6462(3) 0.5150(9) 0.4345(3) 0.01267 1.00000 Uiso O
CE 0.62763(19) 0.5035(6) 0.3889(3) 0.01267 1.00000 Uiso C
CF 0.67221(13) 0.4864(5) 0.35132(16) 0.01267 1.00000 Uiso C
NB 0.7639(5) 0.503(3) 0.32192(17) 0.01267 1.00000 Uiso N
CG 0.7363(4) 0.499(3) 0.27727(19) 0.01267 1.00000 Uiso C
CH 0.7315(8) 0.499(4) 0.3645(3) 0.01267 1.00000 Uiso C
SB 0.6734(2) 0.4921(11) 0.2867(2) 0.01267 1.00000 Uiso S
OZrA 0.5467(4) 0.4386(3) 0.4453(4) 0.01267 1.00000 Uiso O
OZrB 0.45217(2) 0.45217(2) 0.45217(2) 0.01267 1.00002 Uiso O
HOZr 0.43317(2) 0.43317(2) 0.43317(2) 0.01267 1.00002 Uiso H
e1 0.69957 0.33999 0.25868 0.01267 1.00000 Uiso C
e2 0.67121 0.38545 0.23264 0.01267 1.00000 Uiso O
e3 0.69307 0.33042 0.31710 0.01267 1.00000 Uiso N
e4 0.65522 0.36400 0.34851 0.01267 1.00000 Uiso C
e5 0.71831 0.28270 0.34226 0.01267 1.00000 Uiso C
e6 0.67752 0.39836 0.36707 0.07599 1.00000 Uiso H
e7 0.63638 0.33909 0.38087 0.07599 1.00000 Uiso H
e8 0.62321 0.37990 0.32122 0.07599 1.00000 Uiso H
e9 0.69189 0.26747 0.37531 0.07599 1.00000 Uiso H
e10 0.75840 0.29409 0.35917 0.07599 1.00000 Uiso H
e11 0.72369 0.25051 0.31132 0.07599 1.00000 Uiso H
e12 0.72586 0.31291 0.23424 0.07599 1.00000 Uiso H
f1 0.87238 0.34730 0.37054 0.01267 1.00000 Uiso C
f2 0.91472 0.32084 0.33805 0.01267 1.00000 Uiso O
f3 0.88745 0.38621 0.41304 0.01267 1.00000 Uiso N
f4 0.94458 0.40139 0.42029 0.01267 1.00000 Uiso C
f5 0.84496 0.41550 0.44278 0.01267 1.00000 Uiso C
f6 0.96312 0.37534 0.45192 0.07599 1.00000 Uiso H
f7 0.94717 0.44447 0.43290 0.07599 1.00000 Uiso H
f8 0.96656 0.39574 0.38146 0.07599 1.00000 Uiso H
f9 0.85943 0.45692 0.45263 0.07599 1.00000 Uiso H
f10 0.83540 0.39351 0.48083 0.07599 1.00000 Uiso H
f11 0.80798 0.41818 0.41732 0.07599 1.00000 Uiso H
f12 0.82906 0.33792 0.36298 0.07599 1.00000 Uiso H
g1 0.75376 0.56675 0.63347 0.01267 1.00000 Uiso C
g2 0.80344 0.57649 0.66486 0.01267 1.00000 Uiso O
g3 0.71464 0.61090 0.62522 0.01267 1.00000 Uiso N
g4 0.72721 0.66561 0.64511 0.01267 1.00000 Uiso C
g5 0.66699 0.60214 0.59058 0.01267 1.00000 Uiso C
g6 0.70929 0.67119 0.68598 0.07599 1.00000 Uiso H
g7 0.71007 0.69614 0.61689 0.07599 1.00000 Uiso H
g8 0.77183 0.67073 0.64750 0.07599 1.00000 Uiso H
g9 0.65709 0.64024 0.56882 0.07599 1.00000 Uiso H
g10 0.63199 0.58989 0.61603 0.07599 1.00000 Uiso H
g11 0.67591 0.56970 0.56073 0.07599 1.00000 Uiso H
g12 0.74579 0.52610 0.61600 0.07599 1.00000 Uiso H
h1 0.83879 0.52392 0.49861 0.01267 1.00000 Uiso C
h2 0.89159 0.51376 0.52424 0.01267 1.00000 Uiso O
h3 0.79187 0.49003 0.51268 0.01267 1.00000 Uiso N
h4 0.79703 0.44860 0.55515 0.01267 1.00000 Uiso C
h5 0.73830 0.50273 0.48996 0.01267 1.00000 Uiso C
h6 0.80700 0.40900 0.53634 0.07599 1.00000 Uiso H
h7 0.75821 0.44523 0.57760 0.07599 1.00000 Uiso H
h8 0.82984 0.46038 0.58356 0.07599 1.00000 Uiso H
h9 0.70651 0.49296 0.52023 0.07599 1.00000 Uiso H
h10 0.73160 0.47834 0.45277 0.07599 1.00000 Uiso H
h11 0.73634 0.54649 0.47974 0.07599 1.00000 Uiso H
h12 0.83433 0.55717 0.46867 0.07599 1.00000 Uiso H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
? ? ? ? ? ? ? ?

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

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
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

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

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
