# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1850014'
loop_
_audit_author_name
_audit_author_address
'SU Jian'
;Nanjing University
China
;
_audit_update_record             
;
2018-06-17 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        2
_chemical_name_common            2
_chemical_melting_point          none
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H61.33 O42.67 S8 Zr8'
_chemical_formula_weight         2739.57

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'
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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pm-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'

_cell_length_a                   36.1380(13)
_cell_length_b                   36.1380(13)
_cell_length_c                   36.1380(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     47195(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9309
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      20.76

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8128
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8915
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'synchrotron Monochr'
_diffrn_source                   'SSRF BL-17B Sychrotron X-Ray'
_diffrn_measurement_device_type  'marXperts MX300 CCD Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean '8192 x 8192 pixels'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            89363
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         0.98
_diffrn_reflns_theta_max         24.70
_reflns_number_total             7534
_reflns_number_gt                6192
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       bluice
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1337P)²+37.3792P] 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         7534
_refine_ls_number_parameters     203
_refine_ls_number_restraints     595
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2322
_refine_ls_wR_factor_gt          0.2258
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.296
_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
Zr1 Zr 0.277249(16) 0.345707(12) 0.345707(12) 0.0519(3) Uani 1 2 d SU . .
Zr2 Zr 0.254414(13) 0.32311(2) 0.254414(13) 0.0628(3) Uani 1 2 d SU . .
S1 S 0.04436(8) 0.45947(9) 0.3301(2) 0.1169(15) Uani 0.628(8) 1 d PDU A 1
S1' S 0.04422(15) 0.45877(16) 0.3009(4) 0.1201(19) Uani 0.372(8) 1 d PDU A 2
O1 O 0.23050(12) 0.38127(12) 0.33005(13) 0.0980(11) Uani 1 1 d U . .
O2 O 0.21655(11) 0.36784(12) 0.27025(13) 0.0968(11) Uani 1 1 d U . .
O3 O 0.25074(16) 0.30956(12) 0.30956(12) 0.0884(13) Uani 1 2 d SU . .
H3 H 0.2281 0.3141 0.3141 0.106 Uiso 1 2 d SR . .
O4 O 0.2624(2) 0.2624(2) 0.2624(2) 0.099(2) Uani 1 6 d SU . .
H4 H 0.2488 0.2488 0.2488 0.119 Uiso 1 6 d SR . .
O5 O 0.33101(18) 0.33101(18) 0.33101(18) 0.0769(18) Uani 1 6 d SU . .
O6 O 0.28874(11) 0.36436(17) 0.28874(11) 0.0841(13) Uani 1 2 d SU . .
O7 O 0.29804(15) 0.35442(15) 0.40162(12) 0.1159(14) Uani 1 1 d U . .
O8 O 0.24921(17) 0.30164(17) 0.19813(15) 0.1311(16) Uani 1 1 d U . .
C1 C 0.21148(17) 0.38415(19) 0.3012(2) 0.0971(14) Uani 1 1 d U . .
C2 C 0.17925(17) 0.41062(19) 0.3033(2) 0.1085(16) Uani 1 1 d DU . .
C3 C 0.16011(18) 0.4196(2) 0.2716(2) 0.1191(17) Uani 1 1 d DU B .
H3A H 0.1673 0.4106 0.2486 0.143 Uiso 1 1 calc R . .
C4 C 0.12907(19) 0.4432(2) 0.2755(3) 0.1275(17) Uani 1 1 d DU . .
H4A H 0.1154 0.4499 0.2547 0.153 Uiso 0.369(11) 1 calc PR B 2
C5 C 0.11884(17) 0.45630(19) 0.3100(3) 0.1208(17) Uani 1 1 d DU A .
C6 C 0.13851(19) 0.4471(2) 0.3410(3) 0.1277(17) Uani 1 1 d DU . .
H6 H 0.1312 0.4559 0.3640 0.153 Uiso 0.631(11) 1 calc PR B 1
C7 C 0.16997(19) 0.4242(2) 0.3379(2) 0.1205(17) Uani 1 1 d DU B .
H7 H 0.1841 0.4184 0.3586 0.145 Uiso 1 1 calc R . .
C8 C 0.1071(4) 0.4518(4) 0.2413(4) 0.160(4) Uani 0.631(11) 1 d PDU B 1
H8A H 0.0947 0.4750 0.2444 0.240 Uiso 0.631(11) 1 calc PR B 1
H8B H 0.0891 0.4326 0.2373 0.240 Uiso 0.631(11) 1 calc PR B 1
H8C H 0.1234 0.4531 0.2204 0.240 Uiso 0.631(11) 1 calc PR B 1
C9 C 0.08592(14) 0.48121(16) 0.3147(3) 0.1247(17) Uani 1 1 d DU . .
C10 C 0.0171(3) 0.5000 0.3284(7) 0.120(3) Uani 0.628(8) 2 d SPDU . 1
C8' C 0.1256(6) 0.4564(6) 0.3798(4) 0.144(5) Uani 0.369(11) 1 d PDU B 2
H8'1 H 0.1314 0.4818 0.3853 0.216 Uiso 0.369(11) 1 calc PR B 2
H8'2 H 0.1379 0.4406 0.3973 0.216 Uiso 0.369(11) 1 calc PR B 2
H8'3 H 0.0993 0.4528 0.3816 0.216 Uiso 0.369(11) 1 calc PR B 2
C10' C 0.0184(5) 0.5000 0.3015(12) 0.120(3) Uani 0.372(8) 2 d SPDU . 2
C11 C 0.2749(3) 0.2749(3) 0.1841(4) 0.136(3) Uani 1 2 d SU . .
H11 H 0.2739 0.2739 0.1584 0.164 Uiso 1 2 calc SR . .
C12 C 0.3259(3) 0.3259(3) 0.4174(4) 0.139(3) Uani 1 2 d SU . .
H12 H 0.3254 0.3254 0.4431 0.167 Uiso 1 2 calc SR . .


_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
Zr1 O3 2.081(7) . ?
Zr1 O5 2.083(3) . ?
Zr1 O7 2.179(5) 40 ?
Zr1 O7 2.179(5) . ?
Zr1 O1 2.197(4) 40 ?
Zr1 O1 2.197(4) . ?
Zr1 O6 2.206(3) 9 ?
Zr1 O6 2.206(3) . ?
Zr1 Zr2 3.4975(9) 9 ?
Zr1 Zr2 3.4975(9) . ?
Zr1 Zr1 3.4987(8) 32 ?
Zr1 Zr1 3.4987(8) 17 ?
Zr1 H3 2.4017 . ?
Zr2 O3 2.056(3) . ?
Zr2 O3 2.056(3) 17 ?
Zr2 O8 2.185(6) . ?
Zr2 O8 2.185(6) 42 ?
Zr2 O2 2.194(4) . ?
Zr2 O2 2.194(4) 42 ?
Zr2 O4 2.232(5) . ?
Zr2 O6 2.302(7) . ?
Zr2 Zr1 3.4975(9) 17 ?
Zr2 Zr2 3.5107(10) 9 ?
Zr2 Zr2 3.5107(10) 32 ?
Zr2 H3 2.3789 . ?
S1 C10 1.767(7) . ?
S1 C9 1.783(6) . ?
S1' C10' 1.758(9) . ?
S1' C9 1.783(7) . ?
O1 C1 1.253(8) . ?
O2 C1 1.278(8) . ?
O3 Zr2 2.056(3) 9 ?
O3 H3 0.8500 . ?
O4 Zr2 2.232(5) 9 ?
O4 Zr2 2.232(5) 32 ?
O4 H4 0.8501 . ?
O5 Zr1 2.083(3) 32 ?
O5 Zr1 2.083(3) 17 ?
O6 Zr1 2.206(3) 17 ?
O7 C12 1.549(7) . ?
O8 C11 1.433(7) . ?
C1 C2 1.509(8) . ?
C2 C3 1.378(8) . ?
C2 C7 1.384(8) . ?
C3 C4 1.415(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(8) . ?
C4 C8 1.502(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.365(8) . ?
C5 C9 1.501(7) . ?
C6 C7 1.411(7) . ?
C6 C8' 1.518(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C9 1.358(12) 31_565 ?
C10 C10 1.23(2) 3_565 ?
C10 S1 1.767(7) 31_565 ?
C8' H8'1 0.9600 . ?
C8' H8'2 0.9600 . ?
C8' H8'3 0.9600 . ?
C10' C10' 1.33(4) 3_565 ?
C10' S1' 1.758(9) 31_565 ?
C11 O8 1.433(7) 32 ?
C11 H11 0.9300 . ?
C12 O7 1.549(7) 32 ?
C12 H12 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
O3 Zr1 O5 96.3(3) . . ?
O3 Zr1 O7 146.27(14) . 40 ?
O5 Zr1 O7 87.2(3) . 40 ?
O3 Zr1 O7 146.27(14) . . ?
O5 Zr1 O7 87.2(3) . . ?
O7 Zr1 O7 67.2(3) 40 . ?
O3 Zr1 O1 81.47(18) . 40 ?
O5 Zr1 O1 143.21(12) . 40 ?
O7 Zr1 O1 114.80(19) 40 40 ?
O7 Zr1 O1 76.10(18) . 40 ?
O3 Zr1 O1 81.47(18) . . ?
O5 Zr1 O1 143.21(12) . . ?
O7 Zr1 O1 76.10(18) 40 . ?
O7 Zr1 O1 114.80(19) . . ?
O1 Zr1 O1 73.1(2) 40 . ?
O3 Zr1 O6 72.10(18) . 9 ?
O5 Zr1 O6 70.39(15) . 9 ?
O7 Zr1 O6 139.2(2) 40 9 ?
O7 Zr1 O6 77.7(2) . 9 ?
O1 Zr1 O6 74.07(15) 40 9 ?
O1 Zr1 O6 140.31(18) . 9 ?
O3 Zr1 O6 72.10(18) . . ?
O5 Zr1 O6 70.39(15) . . ?
O7 Zr1 O6 77.7(2) 40 . ?
O7 Zr1 O6 139.2(2) . . ?
O1 Zr1 O6 140.31(18) 40 . ?
O1 Zr1 O6 74.07(15) . . ?
O6 Zr1 O6 122.4(3) 9 . ?
O3 Zr1 Zr2 32.08(5) . 9 ?
O5 Zr1 Zr2 85.4(3) . 9 ?
O7 Zr1 Zr2 171.88(14) 40 9 ?
O7 Zr1 Zr2 115.74(14) . 9 ?
O1 Zr1 Zr2 73.28(13) 40 9 ?
O1 Zr1 Zr2 108.08(13) . 9 ?
O6 Zr1 Zr2 40.12(17) 9 9 ?
O6 Zr1 Zr2 96.59(17) . 9 ?
O3 Zr1 Zr2 32.08(5) . . ?
O5 Zr1 Zr2 85.4(3) . . ?
O7 Zr1 Zr2 115.74(14) 40 . ?
O7 Zr1 Zr2 171.88(14) . . ?
O1 Zr1 Zr2 108.08(13) 40 . ?
O1 Zr1 Zr2 73.28(13) . . ?
O6 Zr1 Zr2 96.59(17) 9 . ?
O6 Zr1 Zr2 40.12(17) . . ?
Zr2 Zr1 Zr2 60.25(2) 9 . ?
O3 Zr1 Zr1 83.20(13) . 32 ?
O5 Zr1 Zr1 32.88(12) . 32 ?
O7 Zr1 Zr1 114.33(13) 40 32 ?
O7 Zr1 Zr1 81.85(14) . 32 ?
O1 Zr1 Zr1 111.20(12) 40 32 ?
O1 Zr1 Zr1 163.23(13) . 32 ?
O6 Zr1 Zr1 37.53(10) 9 32 ?
O6 Zr1 Zr1 94.76(11) . 32 ?
Zr2 Zr1 Zr1 59.989(11) 9 32 ?
Zr2 Zr1 Zr1 90.098(11) . 32 ?
O3 Zr1 Zr1 83.20(13) . 17 ?
O5 Zr1 Zr1 32.88(12) . 17 ?
O7 Zr1 Zr1 81.85(14) 40 17 ?
O7 Zr1 Zr1 114.33(13) . 17 ?
O1 Zr1 Zr1 163.23(13) 40 17 ?
O1 Zr1 Zr1 111.20(12) . 17 ?
O6 Zr1 Zr1 94.76(11) 9 17 ?
O6 Zr1 Zr1 37.53(10) . 17 ?
Zr2 Zr1 Zr1 90.098(11) 9 17 ?
Zr2 Zr1 Zr1 59.989(11) . 17 ?
Zr1 Zr1 Zr1 60.0 32 17 ?
O3 Zr1 H3 20.3 . . ?
O5 Zr1 H3 116.6 . . ?
O7 Zr1 H3 139.9 40 . ?
O7 Zr1 H3 139.9 . . ?
O1 Zr1 H3 65.6 40 . ?
O1 Zr1 H3 65.6 . . ?
O6 Zr1 H3 80.8 9 . ?
O6 Zr1 H3 80.8 . . ?
Zr2 Zr1 H3 42.7 9 . ?
Zr2 Zr1 H3 42.7 . . ?
Zr1 Zr1 H3 100.7 32 . ?
Zr1 Zr1 H3 100.7 17 . ?
O3 Zr2 O3 93.9(3) . 17 ?
O3 Zr2 O8 144.3(2) . . ?
O3 Zr2 O8 86.5(2) 17 . ?
O3 Zr2 O8 86.5(2) . 42 ?
O3 Zr2 O8 144.3(2) 17 42 ?
O8 Zr2 O8 73.4(3) . 42 ?
O3 Zr2 O2 83.24(18) . . ?
O3 Zr2 O2 142.8(2) 17 . ?
O8 Zr2 O2 116.8(2) . . ?
O8 Zr2 O2 72.8(2) 42 . ?
O3 Zr2 O2 142.8(2) . 42 ?
O3 Zr2 O2 83.24(18) 17 42 ?
O8 Zr2 O2 72.8(2) . 42 ?
O8 Zr2 O2 116.8(2) 42 42 ?
O2 Zr2 O2 77.4(2) . 42 ?
O3 Zr2 O4 69.5(2) . . ?
O3 Zr2 O4 69.5(2) 17 . ?
O8 Zr2 O4 77.4(3) . . ?
O8 Zr2 O4 77.4(3) 42 . ?
O2 Zr2 O4 140.47(13) . . ?
O2 Zr2 O4 140.47(13) 42 . ?
O3 Zr2 O6 70.53(19) . . ?
O3 Zr2 O6 70.53(19) 17 . ?
O8 Zr2 O6 141.07(16) . . ?
O8 Zr2 O6 141.07(16) 42 . ?
O2 Zr2 O6 73.64(16) . . ?
O2 Zr2 O6 73.64(16) 42 . ?
O4 Zr2 O6 119.8(3) . . ?
O3 Zr2 Zr1 32.50(17) . . ?
O3 Zr2 Zr1 83.56(17) 17 . ?
O8 Zr2 Zr1 168.91(17) . . ?
O8 Zr2 Zr1 112.57(17) 42 . ?
O2 Zr2 Zr1 74.28(12) . . ?
O2 Zr2 Zr1 110.77(13) 42 . ?
O4 Zr2 Zr1 94.4(3) . . ?
O6 Zr2 Zr1 38.13(7) . . ?
O3 Zr2 Zr1 83.56(17) . 17 ?
O3 Zr2 Zr1 32.50(17) 17 17 ?
O8 Zr2 Zr1 112.57(17) . 17 ?
O8 Zr2 Zr1 168.91(17) 42 17 ?
O2 Zr2 Zr1 110.77(13) . 17 ?
O2 Zr2 Zr1 74.28(12) 42 17 ?
O4 Zr2 Zr1 94.4(3) . 17 ?
O6 Zr2 Zr1 38.13(7) . 17 ?
Zr1 Zr2 Zr1 60.02(2) . 17 ?
O3 Zr2 Zr2 31.40(15) . 9 ?
O3 Zr2 Zr2 82.95(14) 17 9 ?
O8 Zr2 Zr2 114.03(16) . 9 ?
O8 Zr2 Zr2 79.04(16) 42 9 ?
O2 Zr2 Zr2 109.67(12) . 9 ?
O2 Zr2 Zr2 164.16(12) 42 9 ?
O4 Zr2 Zr2 38.14(17) . 9 ?
O6 Zr2 Zr2 94.41(11) . 9 ?
Zr1 Zr2 Zr2 59.875(12) . 9 ?
Zr1 Zr2 Zr2 89.902(11) 17 9 ?
O3 Zr2 Zr2 82.95(14) . 32 ?
O3 Zr2 Zr2 31.40(15) 17 32 ?
O8 Zr2 Zr2 79.04(16) . 32 ?
O8 Zr2 Zr2 114.03(16) 42 32 ?
O2 Zr2 Zr2 164.16(12) . 32 ?
O2 Zr2 Zr2 109.67(12) 42 32 ?
O4 Zr2 Zr2 38.14(17) . 32 ?
O6 Zr2 Zr2 94.41(11) . 32 ?
Zr1 Zr2 Zr2 89.902(11) . 32 ?
Zr1 Zr2 Zr2 59.875(12) 17 32 ?
Zr2 Zr2 Zr2 60.0 9 32 ?
O3 Zr2 H3 20.5 . . ?
O3 Zr2 H3 114.4 17 . ?
O8 Zr2 H3 139.5 . . ?
O8 Zr2 H3 70.0 42 . ?
O2 Zr2 H3 67.4 . . ?
O2 Zr2 H3 140.4 42 . ?
O4 Zr2 H3 78.4 . . ?
O6 Zr2 H3 79.4 . . ?
Zr1 Zr2 H3 43.2 . . ?
Zr1 Zr2 H3 101.3 17 . ?
Zr2 Zr2 H3 42.4 9 . ?
Zr2 Zr2 H3 100.7 32 . ?
C10 S1 C9 95.4(5) . . ?
C10' S1' C9 93.4(8) . . ?
C1 O1 Zr1 133.2(4) . . ?
C1 O2 Zr2 131.1(4) . . ?
Zr2 O3 Zr2 117.2(3) 9 . ?
Zr2 O3 Zr1 115.42(19) 9 . ?
Zr2 O3 Zr1 115.42(19) . . ?
Zr2 O3 H3 101.7 9 . ?
Zr2 O3 H3 101.7 . . ?
Zr1 O3 H3 101.7 . . ?
Zr2 O4 Zr2 103.7(3) 9 . ?
Zr2 O4 Zr2 103.7(3) 9 32 ?
Zr2 O4 Zr2 103.7(3) . 32 ?
Zr2 O4 H4 114.7 9 . ?
Zr2 O4 H4 114.7 . . ?
Zr2 O4 H4 114.7 32 . ?
Zr1 O5 Zr1 114.2(2) 32 . ?
Zr1 O5 Zr1 114.2(2) 32 17 ?
Zr1 O5 Zr1 114.2(2) . 17 ?
Zr1 O6 Zr1 104.9(2) . 17 ?
Zr1 O6 Zr2 101.7(2) . . ?
Zr1 O6 Zr2 101.7(2) 17 . ?
C12 O7 Zr1 118.0(6) . . ?
C11 O8 Zr2 120.9(6) . . ?
O1 C1 O2 127.7(6) . . ?
O1 C1 C2 115.8(7) . . ?
O2 C1 C2 116.5(7) . . ?
C3 C2 C7 123.1(6) . . ?
C3 C2 C1 119.7(7) . . ?
C7 C2 C1 117.2(6) . . ?
C2 C3 C4 117.1(8) . . ?
C2 C3 H3A 121.4 . . ?
C4 C3 H3A 121.4 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 C8 121.9(8) . . ?
C3 C4 C8 117.5(9) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C8 C4 H4A 3.2 . . ?
C6 C5 C4 121.0(7) . . ?
C6 C5 C9 117.8(7) . . ?
C4 C5 C9 121.3(7) . . ?
C5 C6 C7 119.8(8) . . ?
C5 C6 C8' 122.9(10) . . ?
C7 C6 C8' 116.8(11) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8' C6 H6 7.3 . . ?
C2 C7 C6 118.3(7) . . ?
C2 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
C9 C9 C5 126.8(3) 31_565 . ?
C9 C9 S1' 117.1(3) 31_565 . ?
C5 C9 S1' 111.4(5) . . ?
C9 C9 S1 116.1(2) 31_565 . ?
C5 C9 S1 116.0(5) . . ?
S1' C9 S1 34.3(3) . . ?
C10 C10 S1 123.9(3) 3_565 31_565 ?
C10 C10 S1 123.9(3) 3_565 . ?
S1 C10 S1 112.0(7) 31_565 . ?
C6 C8' H8'1 109.5 . . ?
C6 C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C6 C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
C10' C10' S1' 122.1(5) 3_565 31_565 ?
C10' C10' S1' 122.1(5) 3_565 . ?
S1' C10' S1' 115.9(10) 31_565 . ?
O8 C11 O8 138.5(11) . 32 ?
O8 C11 H11 110.7 . . ?
O8 C11 H11 110.7 32 . ?
O7 C12 O7 136.8(11) . 32 ?
O7 C12 H12 111.6 . . ?
O7 C12 H12 111.6 32 . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.018 -0.027 -0.020 35011.0 2858.0
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.70
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_2_Ag
_database_code_depnum_ccdc_archive 'CCDC 1850015'
loop_
_audit_author_name
_audit_author_address
'SU Jian'
;Nanjing University
China
;
_audit_update_record             
;
2018-06-17 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_2_Ag                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite of the use of synchrotron radiation, crystals of 2_Ag only diffracted to 1.12 A of resolution, so the data was trimmed accordingly
;
# Added during the CSD deposition process: Sunday 17 June 2018 03:09 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        2_Ag
_chemical_name_common            2_Ag
_chemical_melting_point          none
_chemical_formula_moiety         ?
_chemical_formula_sum            'C504 H368 O256 S48 Zr48'
_chemical_formula_weight         16437.42

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'
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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pm-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'

_cell_length_a                   35.7905(9)
_cell_length_b                   35.7905(9)
_cell_length_c                   35.7905(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     45846(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9499
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      16.18

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ??
_exptl_crystal_density_diffrn    0.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8128
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8886
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'synchrotron Monochr'
_diffrn_source                   'SSRF BL-17B Sychrotron X-Ray'
_diffrn_measurement_device_type  'marXperts MX300 CCD Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean '8192 x 8192 pixels'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            129625
_diffrn_reflns_av_R_equivalents  0.1675
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.99
_diffrn_reflns_theta_max         18.58
_reflns_number_total             3381
_reflns_number_gt                2619
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       bluice
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.2000P)²+0.0000P] 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         3381
_refine_ls_number_parameters     192
_refine_ls_number_restraints     545
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.1040
_refine_ls_wR_factor_ref         0.3169
_refine_ls_wR_factor_gt          0.3008
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_restrained_S_all      1.355
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.28774(4) 0.35736(4) 0.35736(4) 0.1385(10) Uani 1 2 d SDU . .
Zr2 Zr 0.26504(4) 0.33481(5) 0.26504(4) 0.1592(11) Uani 1 2 d SDU . .
S1 S 0.04284(14) 0.45964(13) 0.3385(3) 0.160(2) Uani 0.648(10) 1 d PDU A 1
S1' S 0.0432(2) 0.4599(2) 0.3103(5) 0.163(2) Uani 0.352(10) 1 d PDU A 2
O1 O 0.2396(2) 0.3932(2) 0.3429(2) 0.1634(19) Uani 1 1 d U . .
O2 O 0.2264(2) 0.3804(2) 0.2807(2) 0.1612(19) Uani 1 1 d U . .
O3 O 0.2629(3) 0.32180(19) 0.32180(19) 0.161(2) Uani 1 2 d SDU . .
O4 O 0.2771(4) 0.2771(4) 0.2771(4) 0.175(3) Uani 1 6 d SU . .
H4 H 0.2634 0.2634 0.2634 0.211 Uiso 1 6 d SR . .
O5 O 0.3421(3) 0.3421(3) 0.3421(3) 0.150(3) Uani 1 6 d SU . .
O6 O 0.3012(2) 0.3794(3) 0.3012(2) 0.154(2) Uani 1 2 d SU . .
H6 H 0.2973 0.4025 0.2973 0.185 Uiso 1 2 d SR . .
O7 O 0.3090(2) 0.3654(2) 0.4157(2) 0.163(2) Uani 1 1 d U . .
O8 O 0.2627(3) 0.3122(2) 0.2059(2) 0.194(3) Uani 1 1 d U . .
C1 C 0.2189(3) 0.3912(3) 0.3124(4) 0.159(2) Uani 1 1 d U . .
C2 C 0.1834(3) 0.4178(3) 0.3140(3) 0.163(2) Uani 1 1 d DU . .
C3 C 0.1621(3) 0.4217(3) 0.2823(3) 0.164(2) Uani 1 1 d DU . .
H3A H 0.1685 0.4102 0.2599 0.196 Uiso 1 1 calc R . .
C4 C 0.1303(3) 0.4440(3) 0.2855(3) 0.165(2) Uani 1 1 d DU . .
C5 C 0.1183(3) 0.4549(3) 0.3206(3) 0.164(2) Uani 1 1 d DU A .
C6 C 0.1397(3) 0.4506(3) 0.3522(4) 0.165(2) Uani 1 1 d DU . .
H6A H 0.1332 0.4620 0.3746 0.198 Uiso 1 1 calc R . .
C7 C 0.1717(3) 0.4282(3) 0.3492(3) 0.166(2) Uani 1 1 d DU . .
H7 H 0.1847 0.4205 0.3704 0.199 Uiso 1 1 calc R . .
C8 C 0.1059(3) 0.4463(4) 0.2513(3) 0.194(4) Uani 1 1 d DU . .
H8A H 0.0832 0.4592 0.2574 0.291 Uiso 1 1 calc R . .
H8B H 0.1000 0.4215 0.2428 0.291 Uiso 1 1 calc R . .
H8C H 0.1188 0.4596 0.2319 0.291 Uiso 1 1 calc R . .
C9 C 0.0839(2) 0.4787(3) 0.3255(3) 0.164(2) Uani 1 1 d DU . .
C10 C 0.01991(14) 0.5000 0.3384(3) 0.165(3) Uani 0.648(10) 2 d SPDU . 1
C10' C 0.01996(15) 0.5000 0.3103(5) 0.162(4) Uani 0.352(10) 2 d SPDU . 2
C11 C 0.2889(4) 0.2889(4) 0.1992(5) 0.187(3) Uani 1 2 d SU . .
H11 H 0.2942 0.2942 0.1743 0.225 Uiso 1 2 calc SR . .
C12 C 0.3435(4) 0.3435(4) 0.4202(4) 0.165(3) Uani 1 2 d SU . .
H12 H 0.3599 0.3599 0.4319 0.198 Uiso 1 2 calc SR . .


_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
Zr1 O3 2.007(10) . ?
Zr1 O5 2.093(5) . ?
Zr1 O1 2.210(7) . ?
Zr1 O1 2.210(7) 40 ?
Zr1 O6 2.212(5) . ?
Zr1 O6 2.212(5) 9 ?
Zr1 O7 2.241(9) 40 ?
Zr1 O7 2.241(9) . ?
Zr1 Zr2 3.497(3) . ?
Zr1 Zr2 3.497(3) 9 ?
Zr1 Zr1 3.5239(18) 17 ?
Zr1 Zr1 3.5239(18) 32 ?
Zr2 O3 2.086(5) . ?
Zr2 O3 2.086(5) 17 ?
Zr2 O4 2.153(8) . ?
Zr2 O2 2.212(7) 42 ?
Zr2 O2 2.212(7) . ?
Zr2 O8 2.268(9) . ?
Zr2 O8 2.268(9) 42 ?
Zr2 O6 2.430(13) . ?
Zr2 Zr1 3.497(3) 17 ?
Zr2 Zr2 3.531(2) 32 ?
Zr2 Zr2 3.531(2) 9 ?
S1 C10 1.661(5) . ?
S1 C9 1.687(8) . ?
S1' C10' 1.659(8) . ?
S1' C9 1.696(9) . ?
O1 C1 1.322(15) . ?
O2 C1 1.227(13) . ?
O3 Zr2 2.086(5) 9 ?
O4 Zr2 2.153(8) 32 ?
O4 Zr2 2.153(8) 9 ?
O4 H4 0.8499 . ?
O5 Zr1 2.093(5) 17 ?
O5 Zr1 2.093(5) 32 ?
O6 Zr1 2.212(5) 17 ?
O6 H6 0.8500 . ?
O7 C12 1.471(8) . ?
O8 C11 1.276(8) . ?
C1 C2 1.589(15) . ?
C2 C3 1.377(9) . ?
C2 C7 1.378(9) . ?
C3 C4 1.393(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(9) . ?
C4 C8 1.505(9) . ?
C5 C6 1.376(9) . ?
C5 C9 1.507(8) . ?
C6 C7 1.401(8) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C9 1.522(18) 31_565 ?
C10 C10 1.425(10) 3_565 ?
C10 S1 1.661(5) 31_565 ?
C10' C10' 1.429(11) 3_565 ?
C10' S1' 1.659(8) 31_565 ?
C11 O8 1.276(8) 32 ?
C11 H11 0.9300 . ?
C12 O7 1.471(8) 32 ?
C12 H12 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
O3 Zr1 O5 94.6(6) . . ?
O3 Zr1 O1 82.8(3) . . ?
O5 Zr1 O1 144.58(18) . . ?
O3 Zr1 O1 82.8(3) . 40 ?
O5 Zr1 O1 144.58(18) . 40 ?
O1 Zr1 O1 70.4(3) . 40 ?
O3 Zr1 O6 75.4(4) . . ?
O5 Zr1 O6 69.7(3) . . ?
O1 Zr1 O6 75.5(2) . . ?
O1 Zr1 O6 141.4(3) 40 . ?
O3 Zr1 O6 75.4(4) . 9 ?
O5 Zr1 O6 69.7(3) . 9 ?
O1 Zr1 O6 141.4(3) . 9 ?
O1 Zr1 O6 75.5(2) 40 9 ?
O6 Zr1 O6 126.9(4) . 9 ?
O3 Zr1 O7 145.31(19) . 40 ?
O5 Zr1 O7 87.8(5) . 40 ?
O1 Zr1 O7 75.7(3) . 40 ?
O1 Zr1 O7 114.1(3) 40 40 ?
O6 Zr1 O7 73.1(4) . 40 ?
O6 Zr1 O7 136.6(4) 9 40 ?
O3 Zr1 O7 145.31(19) . . ?
O5 Zr1 O7 87.8(5) . . ?
O1 Zr1 O7 114.1(3) . . ?
O1 Zr1 O7 75.7(3) 40 . ?
O6 Zr1 O7 136.6(4) . . ?
O6 Zr1 O7 73.1(4) 9 . ?
O7 Zr1 O7 69.3(4) 40 . ?
O3 Zr1 Zr2 31.98(8) . . ?
O5 Zr1 Zr2 84.8(5) . . ?
O1 Zr1 Zr2 74.4(2) . . ?
O1 Zr1 Zr2 108.3(3) 40 . ?
O6 Zr1 Zr2 43.5(3) . . ?
O6 Zr1 Zr2 100.3(3) 9 . ?
O7 Zr1 Zr2 114.51(18) 40 . ?
O7 Zr1 Zr2 171.47(17) . . ?
O3 Zr1 Zr2 31.98(8) . 9 ?
O5 Zr1 Zr2 84.8(5) . 9 ?
O1 Zr1 Zr2 108.3(3) . 9 ?
O1 Zr1 Zr2 74.4(2) 40 9 ?
O6 Zr1 Zr2 100.3(3) . 9 ?
O6 Zr1 Zr2 43.5(3) 9 9 ?
O7 Zr1 Zr2 171.47(17) 40 9 ?
O7 Zr1 Zr2 114.51(18) . 9 ?
Zr2 Zr1 Zr2 60.65(6) . 9 ?
O3 Zr1 Zr1 82.2(2) . 17 ?
O5 Zr1 Zr1 32.7(2) . 17 ?
O1 Zr1 Zr1 112.68(17) . 17 ?
O1 Zr1 Zr1 164.1(3) 40 17 ?
O6 Zr1 Zr1 37.19(17) . 17 ?
O6 Zr1 Zr1 95.63(16) 9 17 ?
O7 Zr1 Zr1 81.42(16) 40 17 ?
O7 Zr1 Zr1 114.78(17) . 17 ?
Zr2 Zr1 Zr1 59.75(3) . 17 ?
Zr2 Zr1 Zr1 90.06(2) 9 17 ?
O3 Zr1 Zr1 82.2(2) . 32 ?
O5 Zr1 Zr1 32.7(2) . 32 ?
O1 Zr1 Zr1 164.1(3) . 32 ?
O1 Zr1 Zr1 112.68(17) 40 32 ?
O6 Zr1 Zr1 95.63(16) . 32 ?
O6 Zr1 Zr1 37.19(17) 9 32 ?
O7 Zr1 Zr1 114.78(17) 40 32 ?
O7 Zr1 Zr1 81.42(16) . 32 ?
Zr2 Zr1 Zr1 90.06(2) . 32 ?
Zr2 Zr1 Zr1 59.75(3) 9 32 ?
Zr1 Zr1 Zr1 60.0 17 32 ?
O3 Zr2 O3 91.2(5) . 17 ?
O3 Zr2 O4 66.3(5) . . ?
O3 Zr2 O4 66.3(5) 17 . ?
O3 Zr2 O2 141.6(3) . 42 ?
O3 Zr2 O2 83.9(3) 17 42 ?
O4 Zr2 O2 141.42(18) . 42 ?
O3 Zr2 O2 83.9(3) . . ?
O3 Zr2 O2 141.6(3) 17 . ?
O4 Zr2 O2 141.42(18) . . ?
O2 Zr2 O2 77.0(4) 42 . ?
O3 Zr2 O8 145.9(3) . . ?
O3 Zr2 O8 85.5(4) 17 . ?
O4 Zr2 O8 81.5(5) . . ?
O2 Zr2 O8 71.9(3) 42 . ?
O2 Zr2 O8 118.6(3) . . ?
O3 Zr2 O8 85.5(4) . 42 ?
O3 Zr2 O8 145.9(3) 17 42 ?
O4 Zr2 O8 81.5(5) . 42 ?
O2 Zr2 O8 118.6(3) 42 42 ?
O2 Zr2 O8 71.9(3) . 42 ?
O8 Zr2 O8 78.7(5) . 42 ?
O3 Zr2 O6 69.3(3) . . ?
O3 Zr2 O6 69.3(3) 17 . ?
O4 Zr2 O6 114.6(7) . . ?
O2 Zr2 O6 73.4(3) 42 . ?
O2 Zr2 O6 73.4(3) . . ?
O8 Zr2 O6 138.7(2) . . ?
O8 Zr2 O6 138.7(2) 42 . ?
O3 Zr2 Zr1 81.9(3) . 17 ?
O3 Zr2 Zr1 30.6(2) 17 17 ?
O4 Zr2 Zr1 89.1(5) . 17 ?
O2 Zr2 Zr1 74.6(2) 42 17 ?
O2 Zr2 Zr1 111.2(2) . 17 ?
O8 Zr2 Zr1 109.5(2) . 17 ?
O8 Zr2 Zr1 166.6(2) 42 17 ?
O6 Zr2 Zr1 38.82(11) . 17 ?
O3 Zr2 Zr1 30.6(2) . . ?
O3 Zr2 Zr1 81.9(3) 17 . ?
O4 Zr2 Zr1 89.1(5) . . ?
O2 Zr2 Zr1 111.2(2) 42 . ?
O2 Zr2 Zr1 74.6(2) . . ?
O8 Zr2 Zr1 166.6(2) . . ?
O8 Zr2 Zr1 109.5(2) 42 . ?
O6 Zr2 Zr1 38.82(11) . . ?
Zr1 Zr2 Zr1 60.51(6) 17 . ?
O3 Zr2 Zr2 82.4(2) . 32 ?
O3 Zr2 Zr2 32.2(2) 17 32 ?
O4 Zr2 Zr2 34.9(3) . 32 ?
O2 Zr2 Zr2 109.99(18) 42 32 ?
O2 Zr2 Zr2 164.6(2) . 32 ?
O8 Zr2 Zr2 76.9(2) . 32 ?
O8 Zr2 Zr2 114.03(19) 42 32 ?
O6 Zr2 Zr2 95.03(16) . 32 ?
Zr1 Zr2 Zr2 59.68(3) 17 32 ?
Zr1 Zr2 Zr2 89.94(2) . 32 ?
O3 Zr2 Zr2 32.2(2) . 9 ?
O3 Zr2 Zr2 82.4(2) 17 9 ?
O4 Zr2 Zr2 34.9(3) . 9 ?
O2 Zr2 Zr2 164.6(2) 42 9 ?
O2 Zr2 Zr2 109.99(18) . 9 ?
O8 Zr2 Zr2 114.03(19) . 9 ?
O8 Zr2 Zr2 76.9(2) 42 9 ?
O6 Zr2 Zr2 95.03(16) . 9 ?
Zr1 Zr2 Zr2 89.94(2) 17 9 ?
Zr1 Zr2 Zr2 59.68(3) . 9 ?
Zr2 Zr2 Zr2 60.0 32 9 ?
C10 S1 C9 94.5(4) . . ?
C10' S1' C9 95.0(5) . . ?
C1 O1 Zr1 126.9(8) . . ?
C1 O2 Zr2 127.2(7) . . ?
Zr1 O3 Zr2 117.4(3) . . ?
Zr1 O3 Zr2 117.4(3) . 9 ?
Zr2 O3 Zr2 115.7(4) . 9 ?
Zr2 O4 Zr2 110.2(6) 32 . ?
Zr2 O4 Zr2 110.2(6) 32 9 ?
Zr2 O4 Zr2 110.2(6) . 9 ?
Zr2 O4 H4 108.8 32 . ?
Zr2 O4 H4 108.8 . . ?
Zr2 O4 H4 108.8 9 . ?
Zr1 O5 Zr1 114.7(4) 17 . ?
Zr1 O5 Zr1 114.7(4) 17 32 ?
Zr1 O5 Zr1 114.7(4) . 32 ?
Zr1 O6 Zr1 105.6(3) 17 . ?
Zr1 O6 Zr2 97.7(4) 17 . ?
Zr1 O6 Zr2 97.7(4) . . ?
Zr1 O6 H6 117.5 17 . ?
Zr1 O6 H6 117.5 . . ?
Zr2 O6 H6 117.5 . . ?
C12 O7 Zr1 108.5(8) . . ?
C11 O8 Zr2 112.5(11) . . ?
O2 C1 O1 131.1(11) . . ?
O2 C1 C2 113.5(11) . . ?
O1 C1 C2 112.7(11) . . ?
C3 C2 C7 124.0(11) . . ?
C3 C2 C1 118.3(11) . . ?
C7 C2 C1 116.0(10) . . ?
C2 C3 C4 116.3(11) . . ?
C2 C3 H3A 121.8 . . ?
C4 C3 H3A 121.8 . . ?
C5 C4 C3 119.2(10) . . ?
C5 C4 C8 122.8(10) . . ?
C3 C4 C8 116.0(10) . . ?
C6 C5 C4 122.8(10) . . ?
C6 C5 C9 115.0(10) . . ?
C4 C5 C9 121.3(10) . . ?
C5 C6 C7 117.2(11) . . ?
C5 C6 H6A 121.4 . . ?
C7 C6 H6A 121.4 . . ?
C2 C7 C6 118.2(11) . . ?
C2 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 C9 124.5(5) . 31_565 ?
C5 C9 S1 121.0(7) . . ?
C9 C9 S1 113.9(4) 31_565 . ?
C5 C9 S1' 116.0(8) . . ?
C9 C9 S1' 113.4(4) 31_565 . ?
S1 C9 S1' 34.7(4) . . ?
C10 C10 S1 119.6(2) 3_565 31_565 ?
C10 C10 S1 119.6(2) 3_565 . ?
S1 C10 S1 120.8(5) 31_565 . ?
C10' C10' S1' 120.1(4) 3_565 31_565 ?
C10' C10' S1' 120.1(4) 3_565 . ?
S1' C10' S1' 119.9(7) 31_565 . ?
O8 C11 O8 157.2(18) . 32 ?
O8 C11 H11 101.4 . . ?
O8 C11 H11 101.4 32 . ?
O7 C12 O7 152.0(18) . 32 ?
O7 C12 H12 104.0 . . ?
O7 C12 H12 104.0 32 . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.012 -0.025 -0.013 34599.9 4679.7
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        18.58
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_TTFTBOEt_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1850018'
loop_
_audit_author_name
_audit_author_address
'SU Jian'
;Nanjing University
China
;
_audit_update_record             
;
2018-06-17 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-01-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            TTFTBOEt
_chemical_name_systematic        TTFTBOEt
_chemical_formula_moiety         'C21 H18 O4 S2'
_chemical_formula_sum            'C21 H18 O4 S2'
_chemical_formula_weight         398.47
_chemical_melting_point          ?
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   5.649(3)
_cell_length_b                   13.944(6)
_cell_length_c                   14.154(6)
_cell_angle_alpha                60.717(7)
_cell_angle_beta                 80.065(9)
_cell_angle_gamma                86.943(10)
_cell_volume                     957.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2286
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.92
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1179 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.7959.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            ' dark red'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5993
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         2.89
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 Venture Photon-100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2969
_reflns_number_total             4358
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0576P)²+0.2238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1418
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C14(H14), C15(H15), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_posn
S1 S 0.73592(13) 0.96265(5) 0.42390(5) 0.02302(19) Uani 1 d . . .
S2 S 0.88055(13) 0.83881(5) 0.64282(5) 0.02391(19) Uani 1 d . . .
O1 O -0.1142(4) 0.77866(17) 0.23056(16) 0.0357(5) Uani 1 d . . .
O2 O -0.0781(5) 0.59742(18) 0.34290(18) 0.0442(6) Uani 1 d . . .
O3 O 0.2338(4) 0.32551(16) 1.06358(15) 0.0361(5) Uani 1 d . . .
O4 O 0.6096(4) 0.28009(14) 1.01860(14) 0.0290(5) Uani 1 d . . .
C1 C 0.9198(5) 0.9591(2) 0.51330(19) 0.0207(6) Uani 1 d . . .
C2 C 0.6076(5) 0.82714(19) 0.51142(19) 0.0201(6) Uani 1 d . . .
C3 C 0.6749(5) 0.7715(2) 0.6117(2) 0.0200(6) Uani 1 d . . .
C4 C 0.4433(5) 0.7905(2) 0.4637(2) 0.0217(6) Uani 1 d . . .
C5 C 0.3956(6) 0.6791(2) 0.4992(2) 0.0283(7) Uani 1 d . . .
H5 H 0.4678 0.6251 0.5558 0.034 Uiso 1 calc . . R
C6 C 0.2426(6) 0.6487(2) 0.4512(2) 0.0324(7) Uani 1 d . . .
H6 H 0.2119 0.5744 0.4766 0.039 Uiso 1 calc . . R
C7 C 0.1334(5) 0.7279(2) 0.3651(2) 0.0266(6) Uani 1 d . . .
C8 C 0.1803(5) 0.8389(2) 0.3278(2) 0.0262(6) Uani 1 d . . .
H8 H 0.1094 0.8925 0.2704 0.031 Uiso 1 calc . . R
C9 C 0.3335(5) 0.8697(2) 0.3766(2) 0.0243(6) Uani 1 d . . .
H9 H 0.3637 0.9440 0.3511 0.029 Uiso 1 calc . . R
C10 C -0.0290(6) 0.6924(2) 0.3137(2) 0.0296(7) Uani 1 d . . .
C11 C -0.2821(6) 0.7521(3) 0.1782(3) 0.0404(8) Uani 1 d . . .
H11A H -0.4097 0.7020 0.2332 0.049 Uiso 1 calc . . R
H11B H -0.1992 0.7173 0.1376 0.049 Uiso 1 calc . . R
C12 C -0.3847(7) 0.8587(3) 0.1015(3) 0.0441(9) Uani 1 d . . .
H12A H -0.2577 0.9063 0.0457 0.066 Uiso 1 calc . . GR
H12B H -0.4608 0.8937 0.1422 0.066 Uiso 1 calc . . GR
H12C H -0.5011 0.8440 0.0677 0.066 Uiso 1 calc . . GR
C13 C 0.6000(5) 0.6586(2) 0.70638(19) 0.0209(6) Uani 1 d . . .
C14 C 0.3730(5) 0.6382(2) 0.7724(2) 0.0242(6) Uani 1 d . . .
H14 H 0.2596 0.6926 0.7530 0.029 Uiso 1 calc . . R
C15 C 0.3162(5) 0.5365(2) 0.8673(2) 0.0251(6) Uani 1 d . . .
H15 H 0.1652 0.5230 0.9108 0.030 Uiso 1 calc . . R
C16 C 0.4865(5) 0.4553(2) 0.8965(2) 0.0212(6) Uani 1 d . . .
C17 C 0.7100(5) 0.4751(2) 0.8289(2) 0.0260(6) Uani 1 d . . .
H17 H 0.8216 0.4199 0.8471 0.031 Uiso 1 calc . . R
C18 C 0.7679(5) 0.5763(2) 0.7347(2) 0.0271(7) Uani 1 d . . .
H18 H 0.9181 0.5890 0.6907 0.033 Uiso 1 calc . . R
C19 C 0.4245(5) 0.3484(2) 1.0019(2) 0.0246(6) Uani 1 d . . .
C20 C 0.5776(6) 0.1736(2) 1.1186(2) 0.0314(7) Uani 1 d . . .
H20A H 0.4415 0.1325 1.1210 0.038 Uiso 1 calc . . R
H20B H 0.5494 0.1833 1.1830 0.038 Uiso 1 calc . . R
C21 C 0.8051(6) 0.1140(2) 1.1158(2) 0.0363(8) Uani 1 d . . .
H21A H 0.8311 0.1055 1.0515 0.054 Uiso 1 calc . . GR
H21B H 0.7920 0.0429 1.1803 0.054 Uiso 1 calc . . GR
H21C H 0.9379 0.1556 1.1138 0.054 Uiso 1 calc . . GR


_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
S1 C1 1.752(3) . ?
S1 C2 1.782(2) . ?
S2 C1 1.765(2) . ?
S2 C3 1.767(3) . ?
O1 C10 1.346(4) . ?
O1 C11 1.462(4) . ?
O2 C10 1.210(3) . ?
O3 C19 1.210(3) . ?
O4 C19 1.347(4) . ?
O4 C20 1.458(3) . ?
C1 C1 1.354(5) 2_776 ?
C2 C3 1.357(4) . ?
C2 C4 1.478(4) . ?
C3 C13 1.505(3) . ?
C4 C5 1.404(4) . ?
C4 C9 1.408(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(4) . ?
C7 C8 1.393(4) . ?
C7 C10 1.499(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(4) . ?
C9 H9 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.507(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.402(4) . ?
C13 C18 1.393(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(4) . ?
C16 C17 1.396(4) . ?
C16 C19 1.507(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(3) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.498(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
C1 S1 C2 96.09(12) . . ?
C1 S2 C3 95.70(13) . . ?
C10 O1 C11 116.0(2) . . ?
C19 O4 C20 117.4(2) . . ?
S1 C1 S2 114.39(15) . . ?
C1 C1 S1 123.6(3) 2_776 . ?
C1 C1 S2 122.0(3) 2_776 . ?
C3 C2 S1 116.1(2) . . ?
C3 C2 C4 128.9(2) . . ?
C4 C2 S1 115.06(18) . . ?
C2 C3 S2 117.51(19) . . ?
C2 C3 C13 130.7(3) . . ?
C13 C3 S2 111.78(19) . . ?
C5 C4 C2 122.9(2) . . ?
C5 C4 C9 117.8(3) . . ?
C9 C4 C2 119.3(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C10 119.8(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C10 121.2(3) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 119.3 . . ?
C8 C9 C4 121.3(3) . . ?
C8 C9 H9 119.3 . . ?
O1 C10 C7 112.1(2) . . ?
O2 C10 O1 123.6(3) . . ?
O2 C10 C7 124.3(3) . . ?
O1 C11 H11A 110.3 . . ?
O1 C11 H11B 110.3 . . ?
O1 C11 C12 107.2(3) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C3 121.0(2) . . ?
C18 C13 C3 119.0(2) . . ?
C18 C13 C14 119.7(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 C19 118.6(2) . . ?
C17 C16 C19 121.7(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
O3 C19 O4 123.9(2) . . ?
O3 C19 C16 125.1(3) . . ?
O4 C19 C16 111.0(2) . . ?
O4 C20 H20A 110.4 . . ?
O4 C20 H20B 110.4 . . ?
O4 C20 C21 106.5(2) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
S1 C2 C3 S2 -0.4(3) . . . . ?
S1 C2 C3 C13 178.4(2) . . . . ?
S1 C2 C4 C5 155.9(2) . . . . ?
S1 C2 C4 C9 -22.2(3) . . . . ?
S2 C3 C13 C14 104.6(3) . . . . ?
S2 C3 C13 C18 -69.2(3) . . . . ?
C1 S1 C2 C3 3.1(2) . . . . ?
C1 S1 C2 C4 -176.3(2) . . . . ?
C1 S2 C3 C2 -2.5(2) . . . . ?
C1 S2 C3 C13 178.49(19) . . . . ?
C2 S1 C1 S2 -4.75(17) . . . . ?
C2 S1 C1 C1 175.0(3) . . . 2_776 ?
C2 C3 C13 C14 -74.2(4) . . . . ?
C2 C3 C13 C18 112.0(4) . . . . ?
C2 C4 C5 C6 -179.3(3) . . . . ?
C2 C4 C9 C8 179.0(2) . . . . ?
C3 S2 C1 S1 4.58(17) . . . . ?
C3 S2 C1 C1 -175.2(3) . . . 2_776 ?
C3 C2 C4 C5 -23.4(4) . . . . ?
C3 C2 C4 C9 158.5(3) . . . . ?
C3 C13 C14 C15 -172.7(2) . . . . ?
C3 C13 C18 C17 173.1(3) . . . . ?
C4 C2 C3 S2 178.9(2) . . . . ?
C4 C2 C3 C13 -2.3(5) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C5 C4 C9 C8 0.7(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C5 C6 C7 C10 179.2(3) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C6 C7 C10 O1 -178.5(3) . . . . ?
C6 C7 C10 O2 1.3(5) . . . . ?
C7 C8 C9 C4 0.0(4) . . . . ?
C8 C7 C10 O1 0.8(4) . . . . ?
C8 C7 C10 O2 -179.4(3) . . . . ?
C9 C4 C5 C6 -1.1(4) . . . . ?
C10 O1 C11 C12 171.0(3) . . . . ?
C10 C7 C8 C9 -179.5(3) . . . . ?
C11 O1 C10 O2 2.5(4) . . . . ?
C11 O1 C10 C7 -177.6(2) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C13 C18 C17 -0.8(4) . . . . ?
C14 C15 C16 C17 -2.0(4) . . . . ?
C14 C15 C16 C19 177.3(2) . . . . ?
C15 C16 C17 C18 2.3(4) . . . . ?
C15 C16 C19 O3 1.6(4) . . . . ?
C15 C16 C19 O4 -178.9(2) . . . . ?
C16 C17 C18 C13 -0.9(4) . . . . ?
C17 C16 C19 O3 -179.2(3) . . . . ?
C17 C16 C19 O4 0.3(4) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
C19 O4 C20 C21 178.9(2) . . . . ?
C19 C16 C17 C18 -176.9(3) . . . . ?
C20 O4 C19 O3 -1.5(4) . . . . ?
C20 O4 C19 C16 179.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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__audit_creation_date
_database_code_depnum_ccdc_archive 'CCDC 1974366'
loop_
_audit_author_name
_audit_author_address
'Jiangwei Zhang'
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H16 O16 S4 Zr3'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C34 H16 O16 S4 Zr3'
_chemical_formula_weight         1082.37
_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
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
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
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
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

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C m m m'
_symmetry_space_group_name_Hall  '-C 2 2'

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

_cell_length_a                   22.8669
_cell_length_b                   40.1130
_cell_length_c                   13.2921
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     12192.3
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_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                  red # 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    2.911
_exptl_crystal_density_diffrn    0.590
_exptl_crystal_description       needle
_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      293
_diffrn_source                   
? # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  "PANalytical X'Pert"
_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        3882
_pd_meas_2theta_range_min        2.35000
_pd_meas_2theta_range_max        39.99000
_pd_meas_2theta_range_inc        0.020006

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

# 8. REFINEMENT DATA

_refine_special_details          
;
Distance_Restrain
C2 C3, r1, 1.47900_0.00427
C3 C4, r1, 1.41379_0.00465
C4 C5, r1, 1.40009_0.00463
C5 C6, r1, 1.44761_0.00432
C6 C7, r1, 1.45326_0.00445
C7 C2, r1, 1.38748_0.00437
Zr1 O2, r2, 2.18358_0.00169
Zr1 O3, r2, 2.16148_0.00147
Zr1 O4, r2, 2.07647_0.00228
Zr2 O1, r2, 2.19083_0.00170
Zr2 O3, r2, 2.07485_0.00153
Zr2 O4, r2, 2.09644_0.00232
Zr2 O5, r2, 2.13760_0.00219
Zr2 O6, r2, 2.15857_0.00243
Angle_Restrain
C2 C3 C4, 120, 0, 119.74575_0.00550
C3 C4 C5, 120, 0, 119.79518_0.00556
C4 C5 C6, 120, 0, 119.74865_0.00554
C5 C6 C7, 120, 0, 119.08337_0.00540
C6 C7 C2, 120, 0, 119.18591_0.00533
C7 C2 C3, 120, 0, 120.11526_0.00535
r1 1.41800 min 1.413 max 1.418
r2 2.13329 min 2.1013 max 2.136418
;

# 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        3.6952
_pd_proc_ls_prof_wR_factor       4.1527
_pd_proc_ls_prof_wR_expected     3.9611

#  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       3.7267
_pd_proc_ls_prof_cwR_factor      4.2410
_pd_proc_ls_prof_cwR_expected    4.0165

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

_pd_proc_ls_prof_chi2            1.3340
_pd_proc_ls_prof_echi2           1.3413

#  Items related to LS refinement

_refine_ls_R_I_factor            2.2626
_refine_ls_number_reflns         4599
_refine_ls_number_parameters     3
_refine_ls_number_restraints     20
_refine_ls_goodness_of_fit_all   1.3340
_refine_ls_hydrogen_treatment    undef

# 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        2.3523
_pd_proc_2theta_range_max        39.9923
_pd_proc_2theta_range_inc        0.020006
_pd_proc_wavelength              1.5418

_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
O1 0.60165 0.54674 0.18997 0.01321 1.00000 Uani O
O2 0.55233 0.58722 0.10005 0.00865 1.00000 Uani O
C1 0.58781 0.57781 0.17153 0.0456 1.00000 Uani C
C2 0.61338 0.60413 0.24041 0.04684 1.00000 Uani C
C3 0.58883 0.63665 0.24723 0.02286 1.00000 Uani C
H3 0.55245 0.64371 0.19915 0.01304 1.00000 Uiso H
C4 0.61065 0.66040 0.31695 0.0244 1.00000 Uani C
H4 0.59096 0.68524 0.31987 0.35918 1.00000 Uiso H
C5 0.65783 0.65244 0.38142 0.0392 1.00000 Uani C
C6 0.68366 0.62043 0.37230 0.06598 1.00000 Uani C
H6 0.72252 0.61423 0.41523 0.3330 1.00000 Uiso H
C7 0.66119 0.59643 0.30418 0.02286 1.00000 Uani C
H7 0.68206 0.57193 0.30030 0.2025 1.00000 Uiso H
C8 0.68459 0.67913 0.44684 0.02284 1.00000 Uani C
S1 0.71575 0.71346 0.38868 0.02286 1.00000 Uani S
Zr1 0.50000 0.55817 0.00000 0.02286 1.00000 Uani Zr
Zr2 0.57485 0.50000 0.12779 0.02286 1.00000 Uani Zr
O6 0.66672 0.50000 0.11097 0.01329 1.00000 Uani O
O5 0.57425 0.50000 0.28740 0.01329 1.00000 Uani O
O4 0.50000 0.52966 0.13329 0.01329 1.00000 Uani O
O3 0.57899 0.53075 0.00000 0.01329 1.00000 Uani O
C9 0.73443 0.73324 0.50000 0.02286 1.00000 Uani C


# 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5138 . ?
C1 O1 1.3063 . ?
C1 O2 1.3062 . ?
C2 C3 1.4206 . ?
C2 C7 1.4190 . ?
C3 C4 1.4188 . ?
C4 C5 1.4159 . ?
C5 C6 1.4162 . ?
C5 C8 1.5078 . ?
C6 C7 1.4171 . ?
C8 C8 1.4142 10_556 ?
C8 S1 1.7306 . ?
C9 C9 1.5193 13_666 ?
C9 S1 1.7326 . ?
C9 S1 1.7325 10_556 ?
O1 Zr2 2.1352 . ?
O2 Zr1 2.1352 . ?
O3 Zr1 2.1159 . ?
O3 Zr2 2.1006 10 ?
O3 Zr2 2.1005 . ?
O4 Zr1 2.1082 . ?
O4 Zr2 2.0865 2_665 ?
O4 Zr2 2.0864 . ?
O5 Zr2 2.1230 . ?
O6 Zr2 2.1161 . ?
Zr1 Zr2 3.3537 9_665 ?
Zr1 Zr2 3.3537 2_665 ?
Zr1 Zr2 3.3536 . ?
Zr1 Zr2 3.3537 10 ?
Zr2 Zr2 3.3995 10 ?
Zr2 Zr2 3.4289 2_665 ?

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
O1 C1 C2 117.0 . . ?
O2 C1 C2 118.7 . . ?
O2 C1 O1 124.2 . . ?
C3 C2 C1 121.5 . . ?
C7 C2 C1 120.6 . . ?
C7 C2 C3 117.8 . . ?
C4 C3 C2 121.1 . . ?
C5 C4 C3 120.9 . . ?
C4 C5 C6 118.1 . . ?
C4 C5 C8 120.0 . . ?
C6 C5 C8 121.4 . . ?
C5 C6 C7 121.1 . . ?
C6 C7 C2 121.0 . . ?
C5 C8 S1 118.2 . . ?
C8 C8 C5 125.2 10_556 . ?
C8 C8 S1 116.5 10_556 . ?
C9 C9 S1 121.3 13_666 10_556 ?
C9 C9 S1 121.3 13_666 . ?
S1 C9 S1 117.4 10_556 . ?
C1 O1 Zr2 133.7 . . ?
C1 O2 Zr1 130.2 . . ?
Zr2 O3 Zr1 105.4 . . ?
Zr2 O3 Zr1 105.4 10 . ?
Zr2 O3 Zr2 108.0 . 10 ?
Zr2 O4 Zr1 106.2 . . ?
Zr2 O4 Zr1 106.2 2_665 . ?
Zr2 O4 Zr2 110.5 . 2_665 ?
C8 S1 C9 94.7 . . ?
O2 Zr1 O2 77.1 10 . ?
O2 Zr1 O2 77.1 4_655 11_655 ?
O2 Zr1 O2 68.3 11_655 . ?
O2 Zr1 O2 114.0 10 11_655 ?
O2 Zr1 O2 114.0 4_655 . ?
O2 Zr1 O2 68.3 4_655 10 ?
O2 Zr1 Zr2 77.0 11_655 2_665 ?
O2 Zr1 Zr2 114.0 4_655 2_665 ?
O2 Zr1 Zr2 77.0 10 10 ?
O2 Zr1 Zr2 168.7 10 2_665 ?
O2 Zr1 Zr2 168.7 . 9_665 ?
O2 Zr1 Zr2 110.4 . 2_665 ?
O2 Zr1 Zr2 114.0 . 10 ?
O2 Zr1 Zr2 168.7 4_655 . ?
O2 Zr1 Zr2 114.0 11_655 9_665 ?
O2 Zr1 Zr2 114.0 10 . ?
O2 Zr1 Zr2 110.4 4_655 10 ?
O2 Zr1 Zr2 110.4 11_655 . ?
O2 Zr1 Zr2 168.7 11_655 10 ?
O2 Zr1 Zr2 77.0 . . ?
O2 Zr1 Zr2 77.0 4_655 9_665 ?
O2 Zr1 Zr2 110.4 10 9_665 ?
O3 Zr1 O2 139.7 11_655 . ?
O3 Zr1 O2 139.7 . 4_655 ?
O3 Zr1 O2 139.7 . 11_655 ?
O3 Zr1 O2 78.6 11_655 4_655 ?
O3 Zr1 O2 78.6 . . ?
O3 Zr1 O2 78.6 . 10 ?
O3 Zr1 O2 78.6 11_655 11_655 ?
O3 Zr1 O2 139.7 11_655 10 ?
O3 Zr1 O3 117.5 . 11_655 ?
O3 Zr1 Zr2 37.2 . . ?
O3 Zr1 Zr2 94.4 11_655 . ?
O3 Zr1 Zr2 94.4 . 2_665 ?
O3 Zr1 Zr2 37.2 . 10 ?
O3 Zr1 Zr2 94.4 11_655 10 ?
O3 Zr1 Zr2 37.1 11_655 2_665 ?
O3 Zr1 Zr2 94.4 . 9_665 ?
O3 Zr1 Zr2 37.1 11_655 9_665 ?
O4 Zr1 O2 76.7 10 4_655 ?
O4 Zr1 O2 76.7 . . ?
O4 Zr1 O2 145.0 10 11_655 ?
O4 Zr1 O2 76.7 10 10 ?
O4 Zr1 O2 145.0 . 4_655 ?
O4 Zr1 O2 76.7 . 11_655 ?
O4 Zr1 O2 145.0 10 . ?
O4 Zr1 O2 145.0 . 10 ?
O4 Zr1 O3 73.7 10 11_655 ?
O4 Zr1 O3 73.7 . . ?
O4 Zr1 O3 73.7 . 11_655 ?
O4 Zr1 O3 73.7 10 . ?
O4 Zr1 O4 114.5 10 . ?
O4 Zr1 Zr2 36.7 . 2_665 ?
O4 Zr1 Zr2 92.9 10 2_665 ?
O4 Zr1 Zr2 36.7 10 9_665 ?
O4 Zr1 Zr2 92.9 10 . ?
O4 Zr1 Zr2 92.9 . 10 ?
O4 Zr1 Zr2 36.7 10 10 ?
O4 Zr1 Zr2 36.7 . . ?
O4 Zr1 Zr2 92.9 . 9_665 ?
Zr2 Zr1 Zr2 92.1 . 9_665 ?
Zr2 Zr1 Zr2 92.1 10 2_665 ?
Zr2 Zr1 Zr2 61.5 . 2_665 ?
Zr2 Zr1 Zr2 60.9 . 10 ?
Zr2 Zr1 Zr2 61.5 9_665 10 ?
Zr2 Zr1 Zr2 60.9 9_665 2_665 ?
O1 Zr2 O1 122.3 12_565 . ?
O1 Zr2 Zr1 162.0 12_565 . ?
O1 Zr2 Zr1 74.6 . . ?
O1 Zr2 Zr1 74.7 12_565 9_665 ?
O1 Zr2 Zr1 162.0 . 9_665 ?
O1 Zr2 Zr2 106.7 12_565 2_665 ?
O1 Zr2 Zr2 112.8 . 10 ?
O1 Zr2 Zr2 106.7 . 2_665 ?
O1 Zr2 Zr2 112.8 12_565 10 ?
O3 Zr2 O1 144.5 . 12_565 ?
O3 Zr2 O1 77.7 3_565 12_565 ?
O3 Zr2 O1 144.4 3_565 . ?
O3 Zr2 O1 77.7 . . ?
O3 Zr2 O3 71.7 3_565 . ?
O3 Zr2 O5 144.0 . . ?
O3 Zr2 O5 144.0 3_565 . ?
O3 Zr2 O6 82.5 . . ?
O3 Zr2 O6 82.5 3_565 . ?
O3 Zr2 Zr1 91.1 . 9_665 ?
O3 Zr2 Zr1 91.1 3_565 . ?
O3 Zr2 Zr1 37.5 3_565 9_665 ?
O3 Zr2 Zr1 37.5 . . ?
O3 Zr2 Zr2 92.6 . 2_665 ?
O3 Zr2 Zr2 36.0 . 10 ?
O3 Zr2 Zr2 92.6 3_565 2_665 ?
O3 Zr2 Zr2 36.0 3_565 10 ?
O4 Zr2 O1 136.1 2_665 . ?
O4 Zr2 O1 136.1 . 12_565 ?
O4 Zr2 O1 74.0 . . ?
O4 Zr2 O1 74.0 2_665 12_565 ?
O4 Zr2 O3 74.5 . . ?
O4 Zr2 O3 113.5 2_665 . ?
O4 Zr2 O3 74.5 2_665 3_565 ?
O4 Zr2 O3 113.5 . 3_565 ?
O4 Zr2 O4 69.3 . 2_665 ?
O4 Zr2 O5 87.7 . . ?
O4 Zr2 O5 87.7 2_665 . ?
O4 Zr2 O6 145.2 . . ?
O4 Zr2 O6 145.2 2_665 . ?
O4 Zr2 Zr1 89.6 2_665 . ?
O4 Zr2 Zr1 37.1 . . ?
O4 Zr2 Zr1 89.6 . 9_665 ?
O4 Zr2 Zr1 37.1 2_665 9_665 ?
O4 Zr2 Zr2 92.0 2_665 10 ?
O4 Zr2 Zr2 92.0 . 10 ?
O4 Zr2 Zr2 34.7 . 2_665 ?
O4 Zr2 Zr2 34.7 2_665 2_665 ?
O5 Zr2 O1 67.3 . . ?
O5 Zr2 O1 67.3 . 12_565 ?
O5 Zr2 Zr1 120.2 . 9_665 ?
O5 Zr2 Zr1 120.2 . . ?
O5 Zr2 Zr2 89.6 . 2_665 ?
O5 Zr2 Zr2 179.6 . 10 ?
O6 Zr2 O1 75.8 . . ?
O6 Zr2 O1 75.8 . 12_565 ?
O6 Zr2 O5 96.4 . . ?
O6 Zr2 Zr1 117.1 . 9_665 ?
O6 Zr2 Zr1 117.0 . . ?
O6 Zr2 Zr2 173.9 . 2_665 ?
O6 Zr2 Zr2 83.9 . 10 ?
Zr1 Zr2 Zr1 87.9 9_665 . ?
Zr1 Zr2 Zr2 59.3 . 2_665 ?
Zr1 Zr2 Zr2 59.5 . 10 ?
Zr1 Zr2 Zr2 59.3 9_665 2_665 ?
Zr1 Zr2 Zr2 59.5 9_665 10 ?
Zr2 Zr2 Zr2 90.0 10 2_665 ?
#=============================================================================
loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc

1 2.3723 0.000(3) 0.0000 0.0000
2 2.3923 0.000(3) 0.0000 0.0000
3 2.4123 0.000(3) 0.0000 0.0000
4 2.4323 0.000(3) 0.0000 0.0000
5 2.4523 0.000(3) 0.0000 0.0000
6 2.4723 0.000(3) 0.0000 0.0000
7 2.4923 0.000(3) 0.0000 0.0000
8 2.5123 0.000(3) 0.0000 0.0000
9 2.5323 0.000(3) 0.0000 0.0000
10 2.5523 0.000(3) 0.0000 0.0000
11 2.5723 0.000(3) 0.0000 0.0000
12 2.5923 0.000(3) 0.0000 0.0000
13 2.6123 0.000(3) 0.0000 0.0000
14 2.6323 0.000(3) 0.0000 0.0000
15 2.6523 0.000(3) 0.0000 0.0000
16 2.6723 0.000(3) 0.0000 0.0000
17 2.6923 0.000(3) 0.0000 0.0000
18 2.7123 0.000(3) 0.0000 0.0000
19 2.7323 0.000(3) 0.0000 0.0000
20 2.7523 0.000(3) 0.0000 0.0000
21 2.7723 0.000(3) 0.0000 0.0000
22 2.7923 0.000(3) 0.0000 0.0000
23 2.8123 0.000(3) 0.0000 0.0000
24 2.8323 0.000(3) 0.0000 0.0000
25 2.8523 0.000(3) 0.0000 0.0000
26 2.8723 0.000(3) 0.0000 0.0000
27 2.8923 0.000(3) 0.0000 0.0000
28 2.9123 0.000(3) 0.0000 0.0000
29 2.9323 0.000(3) 0.0000 0.0000
30 2.9523 0.000(3) 0.0000 0.0000
31 2.9723 7(3) 0.0000 0.0000
32 2.9923 7(3) 0.0000 0.0000
33 3.0123 11(3) 0.0000 0.0000
34 3.0323 11(3) 0.0000 0.0000
35 3.0523 11(3) 0.0000 0.0000
36 3.0723 11(3) 0.0000 0.0000
37 3.0923 12(3) 0.0000 0.0000
38 3.1123 12(3) 0.0000 0.0000
39 3.1323 13(4) 0.0000 0.0000
40 3.1523 13(4) 0.0000 0.0000
41 3.1723 13(4) 0.0000 0.0000
42 3.1923 14(4) 0.0978 0.0000
43 3.2123 14(4) 0.1504 0.0000
44 3.2323 15(4) 1.1330 0.0000
45 3.2523 15(4) 1.6641 0.0000
46 3.2723 16(4) 1.7212 0.0000
47 3.2923 16(4) 1.7813 0.0000
48 3.3123 17(4) 1.8445 0.0000
49 3.3323 17(4) 1.9112 0.0000
50 3.3523 18(4) 1.9815 0.0000
51 3.3723 19(4) 2.0558 0.0000
52 3.3923 19(4) 2.1344 0.0000
53 3.4123 20(4) 2.2175 0.0000
54 3.4323 21(5) 2.3056 0.0000
55 3.4523 22(5) 2.3990 0.0000
56 3.4723 23(5) 2.4982 0.0000
57 3.4923 24(5) 2.6037 0.0000
58 3.5123 25(5) 2.7160 0.0000
59 3.5323 26(5) 2.8357 0.0000
60 3.5523 27(5) 2.9634 0.0000
61 3.5723 28(5) 3.1000 0.0000
62 3.5923 30(5) 3.2462 0.0000
63 3.6123 31(6) 3.4030 0.0000
64 3.6323 33(6) 3.5714 0.0000
65 3.6523 34(6) 3.7526 0.0000
66 3.6723 36(6) 3.9479 0.0000
67 3.6923 38(6) 4.1587 0.0000
68 3.7123 40(6) 4.3869 0.0000
69 3.7323 42(7) 4.6343 0.0000
70 3.7523 45(7) 4.9032 0.0000
71 3.7723 48(7) 5.1960 0.0000
72 3.7923 51(7) 5.5158 0.0000
73 3.8123 54(7) 5.8659 0.0000
74 3.8323 57(8) 6.2503 0.0000
75 3.8523 61(8) 6.6735 0.0000
76 3.8723 66(8) 7.1410 0.0000
77 3.8923 70(8) 7.6590 0.0000
78 3.9123 76(9) 8.2352 0.0000
79 3.9323 82(9) 8.8783 0.0000
80 3.9523 88(9) 9.5992 0.0000
81 3.9723 96(10) 10.4105 0.0000
82 3.9923 104(10) 11.3278 0.0000
83 4.0123 114(11) 12.3697 0.0000
84 4.0323 125(11) 13.5588 0.0000
85 4.0523 138(12) 14.9227 0.0000
86 4.0723 153(12) 16.4955 0.0000
87 4.0923 171(13) 18.3216 0.0000
88 4.1123 192(14) 20.4664 0.0000
89 4.1323 217(15) 23.0505 0.0000
90 4.1523 246(16) 26.3508 0.0000
91 4.1723 283(17) 31.0782 0.0000
92 4.1923 328(18) 39.0521 0.0000
93 4.2123 384(20) 54.6421 0.0000
94 4.2323 457(21) 87.4105 0.0000
95 4.2523 551(23) 156.1195 0.0000
96 4.2723 677(26) 293.3385 0.0000
97 4.2923 853(29) 548.2513 0.0000
98 4.3123 1112(33) 983.5767 0.0000
99 4.3323 1517(39) 1662.1953 0.0000
100 4.3523 2186(47) 2621.5154 0.0000
101 4.3723 3298(57) 3839.2102 0.0000
102 4.3923 5041(71) 5201.8926 0.0000
103 4.4123 7384(86) 6496.0317 0.0000
104 4.4323 9588(98) 7441.6147 0.0000
105 4.4523 10000(100) 7779.2808 0.0000
106 4.4723 8114(90) 7391.2061 0.0000
107 4.4923 5607(75) 6372.4229 0.0000
108 4.5123 3657(60) 4985.1484 0.0000
109 4.5323 2399(49) 3541.3115 0.0000
110 4.5523 1642(41) 2289.3813 0.0000
111 4.5723 1189(34) 1353.8824 0.0000
112 4.5923 905(30) 740.2860 0.0000
113 4.6123 714(27) 382.2650 0.0000
114 4.6323 578(24) 193.9492 0.0000
115 4.6523 477(22) 103.0413 0.0000
116 4.6723 400(20) 61.5246 0.0000
117 4.6923 340(18) 42.5827 0.0000
118 4.7123 293(17) 33.2009 0.0000
119 4.7323 255(16) 27.7553 0.0000
120 4.7523 223(15) 24.0220 0.0000
121 4.7723 197(14) 21.1578 0.0000
122 4.7923 176(13) 18.8294 0.0000
123 4.8123 157(13) 16.8826 0.0000
124 4.8323 142(12) 15.2294 0.0000
125 4.8523 128(11) 13.8103 0.0000
126 4.8723 117(11) 12.5816 0.0000
127 4.8923 107(10) 11.5101 0.0000
128 4.9123 98(10) 10.5696 0.0000
129 4.9323 90(9) 9.7394 0.0000
130 4.9523 83(9) 9.0029 0.0000
131 4.9723 77(9) 8.3465 0.0000
132 4.9923 72(8) 7.7589 0.0000
133 5.0123 67(8) 7.2310 0.0000
134 5.0323 62(8) 6.7550 0.0000
135 5.0523 58(8) 6.3242 0.0000
136 5.0723 55(7) 5.9332 0.0000
137 5.0923 51(7) 5.5772 0.0000
138 5.1123 48(7) 5.2522 0.0000
139 5.1323 46(7) 4.9547 0.0000
140 5.1523 43(7) 4.6817 0.0000
141 5.1723 41(6) 4.4306 0.0000
142 5.1923 39(6) 4.1990 0.0000
143 5.2123 37(6) 3.9852 0.0000
144 5.2323 35(6) 3.7872 0.0000
145 5.2523 33(6) 3.6035 0.0000
146 5.2723 32(6) 3.4329 0.0000
147 5.2923 30(5) 3.2741 0.0000
148 5.3123 29(5) 3.1260 0.0000
149 5.3323 27(5) 2.9878 0.0000
150 5.3523 26(5) 2.8585 0.0000
151 5.3723 25(5) 2.7373 0.0000
152 5.3923 24(5) 2.6237 0.0000
153 5.4123 23(5) 2.5171 0.0000
154 5.4323 22(5) 2.4168 0.0000
155 5.4523 21(5) 2.3250 0.0000
156 5.4723 20(5) 2.2375 0.0000
157 5.4923 20(4) 2.1536 0.0000
158 5.5123 19(4) 2.0744 0.0000
159 5.5323 18(4) 1.9995 0.0000
160 5.5523 18(4) 1.9286 0.0000
161 5.5723 17(4) 1.8615 0.0000
162 5.5923 16(4) 1.7978 0.0000
163 5.6123 16(4) 1.7374 0.0000
164 5.6323 15(4) 1.5376 0.0000
165 5.6523 15(4) 1.4876 0.0000
166 5.6723 14(4) 0.4877 0.0000
167 5.6923 14(4) 0.0063 0.0000
168 5.7123 14(4) 0.0066 0.0000
169 5.7323 13(4) 0.0069 0.0000
170 5.7523 13(4) 0.0072 0.0000
171 5.7723 12(4) 0.0075 0.0000
172 5.7923 12(3) 0.0079 0.0000
173 5.8123 12(3) 0.0082 0.0000
174 5.8323 11(3) 0.0086 0.0000
175 5.8523 11(3) 0.0091 0.0000
176 5.8723 11(3) 0.0095 0.0000
177 5.8923 10(3) 0.0101 0.0000
178 5.9123 9(3) 0.0106 0.0000
179 5.9323 0.2(4) 0.0112 0.0000
180 5.9523 0.2(4) 0.0118 0.0000
181 5.9723 0.2(4) 0.0125 0.0000
182 5.9923 0.2(4) 0.0133 0.0000
183 6.0123 0.2(4) 0.0141 0.0000
184 6.0323 0.2(5) 0.0151 0.0000
185 6.0523 0.2(5) 0.0161 0.0000
186 6.0723 0.2(5) 0.0172 0.0000
187 6.0923 0.3(5) 0.0184 0.0000
188 6.1123 0.3(5) 0.0198 0.0000
189 6.1323 0.3(5) 0.0213 0.0000
190 6.1523 0.3(6) 0.0230 0.0000
191 6.1723 0.4(6) 0.0249 0.0000
192 6.1923 0.4(6) 0.0271 0.0000
193 6.2123 0.5(7) 0.0296 0.0000
194 6.2323 0.6(8) 0.0324 0.0000
195 6.2523 0.7(8) 0.0356 0.0000
196 6.2723 0.7(9) 0.0393 0.0000
197 6.2923 0.8(9) 0.0436 0.0000
198 6.3123 0.9(10) 0.0486 0.0000
199 6.3323 1.0(10) 0.0546 0.0000
200 6.3523 1.1(11) 0.0620 0.0000
201 6.3723 1.3(11) 0.0721 0.0000
202 6.3923 1.4(12) 0.0884 0.0000
203 6.4123 1.6(13) 0.1205 0.0000
204 6.4323 1.9(14) 0.1922 0.0000
205 6.4523 2.2(15) 0.3562 0.0000
206 6.4723 2.7(16) 0.7231 0.0000
207 6.4923 3.3(18) 1.4506 0.0000
208 6.5123 4(2) 2.7783 0.0000
209 6.5323 7(3) 4.9816 0.0000
210 6.5523 10(3) 8.2558 0.0000
211 6.5723 14(4) 12.5862 0.0000
212 6.5923 21(5) 17.6039 0.0000
213 6.6123 29(5) 22.5315 0.0000
214 6.6323 39(6) 26.3057 0.0000
215 6.6523 41(6) 27.9125 0.0000
216 6.6723 35(6) 26.8437 0.0000
217 6.6923 26(5) 23.3754 0.0000
218 6.7123 18(4) 18.4343 0.0000
219 6.7323 13(4) 13.1764 0.0000
220 6.7523 10(3) 8.5527 0.0000
221 6.7723 9(3) 5.0630 0.0000
222 6.7923 8(3) 2.8464 0.0000
223 6.8123 7(3) 1.6014 0.0000
224 6.8323 7(3) 0.9291 0.0000
225 6.8523 6(3) 0.6004 0.0000
226 6.8723 6(3) 0.4603 0.0000
227 6.8923 6(3) 0.4063 0.0000
228 6.9123 6(3) 0.3883 0.0000
229 6.9323 6(3) 0.3850 0.0000
230 6.9523 6(3) 0.3879 0.0000
231 6.9723 7(3) 0.3943 0.0000
232 6.9923 7(3) 0.4029 0.0000
233 7.0123 7(3) 0.4136 0.0000
234 7.0323 7(3) 0.4261 0.0000
235 7.0523 7(3) 0.4403 0.0000
236 7.0723 8(3) 0.4564 0.0000
237 7.0923 8(3) 0.4743 0.0000
238 7.1123 8(3) 0.4941 0.0000
239 7.1323 9(3) 0.5159 0.0000
240 7.1523 9(3) 0.5399 0.0000
241 7.1723 10(3) 0.5664 0.0000
242 7.1923 10(3) 0.5954 0.0000
243 7.2123 11(3) 0.6274 0.0000
244 7.2323 11(3) 0.6627 0.0000
245 7.2523 12(3) 0.7016 0.0000
246 7.2723 13(4) 0.7446 0.0000
247 7.2923 13(4) 0.7925 0.0000
248 7.3123 14(4) 0.8458 0.0000
249 7.3323 15(4) 0.9055 0.0000
250 7.3523 16(4) 0.9734 0.0000
251 7.3723 18(4) 1.0526 0.0000
252 7.3923 19(4) 1.1518 0.0000
253 7.4123 21(5) 1.2945 0.0000
254 7.4323 23(5) 1.5420 0.0000
255 7.4523 26(5) 2.0380 0.0000
256 7.4723 29(5) 3.0825 0.0000
257 7.4923 32(6) 5.2214 0.0000
258 7.5123 36(6) 9.3064 0.0000
259 7.5323 42(6) 16.4405 0.0000
260 7.5523 49(7) 27.7195 0.0000
261 7.5723 60(8) 43.7444 0.0000
262 7.5923 77(9) 64.0195 0.0000
263 7.6123 103(10) 86.5107 0.0000
264 7.6323 140(12) 107.7077 0.0000
265 7.6523 184(14) 123.4265 0.0000
266 7.6723 214(15) 130.2884 0.0000
267 7.6923 215(15) 127.1394 0.0000
268 7.7123 199(14) 115.4604 0.0000
269 7.7323 180(13) 98.5090 0.0000
270 7.7523 163(13) 80.5575 0.0000
271 7.7723 156(12) 66.5021 0.0000
272 7.7923 162(13) 62.3850 0.0000
273 7.8123 180(13) 76.7966 0.0000
274 7.8323 213(15) 122.3120 0.0000
275 7.8523 265(16) 215.5125 0.0000
276 7.8723 349(19) 373.8988 0.0000
277 7.8923 489(22) 608.7117 0.0000
278 7.9123 725(27) 914.8622 0.0000
279 7.9323 1105(33) 1262.0845 0.0000
280 7.9523 1645(41) 1593.4644 0.0000
281 7.9723 2201(47) 1836.6371 0.0000
282 7.9923 2410(49) 1927.9529 0.0000
283 8.0123 2098(46) 1840.0079 0.0000
284 8.0323 1531(39) 1595.3770 0.0000
285 8.0523 1022(32) 1256.6102 0.0000
286 8.0723 671(26) 899.5938 0.0000
287 8.0923 454(21) 586.0212 0.0000
288 8.1123 324(18) 348.3141 0.0000
289 8.1323 243(16) 189.9309 0.0000
290 8.1523 191(14) 96.1150 0.0000
291 8.1723 154(12) 46.2316 0.0000
292 8.1923 128(11) 22.1713 0.0000
293 8.2123 108(10) 11.4653 0.0000
294 8.2323 92(10) 6.9279 0.0000
295 8.2523 80(9) 4.9764 0.0000
296 8.2723 70(8) 4.0364 0.0000
297 8.2923 62(8) 3.4870 0.0000
298 8.3123 56(7) 3.1023 0.0000
299 8.3323 51(7) 2.8033 0.0000
300 8.3523 47(7) 2.5600 0.0000
301 8.3723 43(7) 2.3588 0.0000
302 8.3923 40(6) 2.1916 0.0000
303 8.4123 38(6) 2.0531 0.0000
304 8.4323 36(6) 1.9391 0.0000
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1574 33.8323 25(5) 21.5087 0.0000
1575 33.8523 29(5) 23.1633 0.0000
1576 33.8723 32(6) 24.7322 0.0000
1577 33.8923 32(6) 26.9542 0.0000
1578 33.9123 35(6) 30.5762 0.0000
1579 33.9323 42(6) 35.7944 0.0000
1580 33.9523 50(7) 41.7830 0.0000
1581 33.9723 54(7) 47.0013 0.0000
1582 33.9923 54(7) 50.2135 0.0000
1583 34.0123 50(7) 51.0581 0.0000
1584 34.0323 46(7) 49.6770 0.0000
1585 34.0523 45(7) 46.6786 0.0000
1586 34.0723 44(7) 42.9386 0.0000
1587 34.0923 40(6) 39.0891 0.0000
1588 34.1123 34(6) 35.1408 0.0000
1589 34.1323 28(5) 30.8654 0.0000
1590 34.1523 22(5) 26.3750 0.0000
1591 34.1723 19(4) 21.9911 0.0000
1592 34.1923 17(4) 17.9079 0.0000
1593 34.2123 14(4) 14.2149 0.0000
1594 34.2323 11(3) 10.9626 0.0000
1595 34.2523 8(3) 8.1930 0.0000
1596 34.2723 7(3) 5.9347 0.0000
1597 34.2923 6(2) 4.2827 0.0000
1598 34.3123 6(2) 3.3795 0.0000
1599 34.3323 5(2) 3.2854 0.0000
1600 34.3523 5(2) 3.8560 0.0000
1601 34.3723 5(2) 4.7661 0.0000
1602 34.3923 5(2) 5.6325 0.0000
1603 34.4123 5(2) 6.1843 0.0000
1604 34.4323 6(2) 6.2954 0.0000
1605 34.4523 7(3) 5.9807 0.0000
1606 34.4723 8(3) 5.3911 0.0000
1607 34.4923 9(3) 4.7533 0.0000
1608 34.5123 8(3) 4.2588 0.0000
1609 34.5323 8(3) 3.9933 0.0000
1610 34.5523 9(3) 3.9581 0.0000
1611 34.5723 9(3) 4.1020 0.0000
1612 34.5923 9(3) 4.3475 0.0000
1613 34.6123 9(3) 4.6371 0.0000
1614 34.6323 8(3) 4.9461 0.0000
1615 34.6523 8(3) 5.2750 0.0000
1616 34.6723 9(3) 5.6686 0.0000
1617 34.6923 10(3) 6.1348 0.0000
1618 34.7123 10(3) 6.5789 0.0000
1619 34.7323 9(3) 6.8380 0.0000
1620 34.7523 8(3) 6.8142 0.0000
1621 34.7723 7(3) 6.5233 0.0000
1622 34.7923 7(3) 6.0621 0.0000
1623 34.8123 7(3) 5.5577 0.0000
1624 34.8323 6(3) 5.1418 0.0000
1625 34.8523 6(3) 4.8819 0.0000
1626 34.8723 6(3) 4.7729 0.0000
1627 34.8923 6(3) 4.8589 0.0000
1628 34.9123 6(2) 5.3356 0.0000
1629 34.9323 6(2) 6.5336 0.0000
1630 34.9523 7(3) 8.7134 0.0000
1631 34.9723 8(3) 11.8916 0.0000
1632 34.9923 9(3) 15.6322 0.0000
1633 35.0123 12(4) 19.1415 0.0000
1634 35.0323 17(4) 21.6668 0.0000
1635 35.0523 21(5) 22.8531 0.0000
1636 35.0723 22(5) 22.6923 0.0000
1637 35.0923 20(5) 21.3461 0.0000
1638 35.1123 19(4) 19.2205 0.0000
1639 35.1323 19(4) 16.6729 0.0000
1640 35.1523 18(4) 13.9219 0.0000
1641 35.1723 15(4) 11.0472 0.0000
1642 35.1923 12(3) 8.2431 0.0000
1643 35.2123 9(3) 5.8079 0.0000
1644 35.2323 8(3) 3.9424 0.0000
1645 35.2523 6(3) 2.6734 0.0000
1646 35.2723 5(2) 1.8548 0.0000
1647 35.2923 4(2) 1.3066 0.0000
1648 35.3123 3.3(18) 0.9167 0.0000
1649 35.3323 2.8(17) 0.6278 0.0000
1650 35.3523 2.5(16) 0.4123 0.0000
1651 35.3723 2.2(15) 0.2506 0.0000
1652 35.3923 1.9(14) 0.1264 0.0000
1653 35.4123 1.8(13) 0.0469 0.0000
1654 35.4323 1.6(13) 0.0077 0.0000
1655 35.4523 1.5(12) 0.0214 0.0000
1656 35.4723 1.5(12) 0.1047 0.0000
1657 35.4923 1.5(12) 0.2576 0.0000
1658 35.5123 1.6(13) 0.4820 0.0000
1659 35.5323 1.7(13) 0.7840 0.0000
1660 35.5523 1.9(14) 1.1985 0.0000
1661 35.5723 2.3(15) 1.7760 0.0000
1662 35.5923 2.8(17) 2.5388 0.0000
1663 35.6123 3.4(18) 3.4592 0.0000
1664 35.6323 4(2) 4.4659 0.0000
1665 35.6523 5(2) 5.4511 0.0000
1666 35.6723 6(3) 6.3190 0.0000
1667 35.6923 8(3) 7.0124 0.0000
1668 35.7123 10(3) 7.5245 0.0000
1669 35.7323 11(3) 7.8401 0.0000
1670 35.7523 11(3) 7.9555 0.0000
1671 35.7723 11(3) 7.8386 0.0000
1672 35.7923 10(3) 7.5156 0.0000
1673 35.8123 9(3) 7.0701 0.0000
1674 35.8323 9(3) 6.6582 0.0000
1675 35.8523 9(3) 6.4439 0.0000
1676 35.8723 8(3) 6.4905 0.0000
1677 35.8923 8(3) 6.7079 0.0000
1678 35.9123 8(3) 6.8912 0.0000
1679 35.9323 8(3) 6.8807 0.0000
1680 35.9523 9(3) 6.6237 0.0000
1681 35.9723 8(3) 6.1928 0.0000
1682 35.9923 8(3) 5.7832 0.0000
1683 36.0123 8(3) 5.6673 0.0000
1684 36.0323 10(3) 6.0919 0.0000
1685 36.0523 11(3) 7.1301 0.0000
1686 36.0723 13(4) 8.6204 0.0000
1687 36.0923 14(4) 10.2115 0.0000
1688 36.1123 14(4) 11.5087 0.0000
1689 36.1323 13(4) 12.1833 0.0000
1690 36.1523 12(3) 12.1058 0.0000
1691 36.1723 11(3) 11.3477 0.0000
1692 36.1923 10(3) 10.1432 0.0000
1693 36.2123 9(3) 8.8426 0.0000
1694 36.2323 8(3) 7.8136 0.0000
1695 36.2523 7(3) 7.3665 0.0000
1696 36.2723 7(3) 7.6926 0.0000
1697 36.2923 8(3) 8.8089 0.0000
1698 36.3123 10(3) 10.5145 0.0000
1699 36.3323 12(3) 12.4487 0.0000
1700 36.3523 14(4) 14.2545 0.0000
1701 36.3723 15(4) 15.6397 0.0000
1702 36.3923 14(4) 16.3710 0.0000
1703 36.4123 13(4) 16.3257 0.0000
1704 36.4323 12(3) 15.5107 0.0000
1705 36.4523 12(3) 14.0617 0.0000
1706 36.4723 12(3) 12.1140 0.0000
1707 36.4923 11(3) 9.8538 0.0000
1708 36.5123 12(3) 7.6090 0.0000
1709 36.5323 11(3) 5.7240 0.0000
1710 36.5523 10(3) 4.4573 0.0000
1711 36.5723 9(3) 3.9301 0.0000
1712 36.5923 9(3) 4.1548 0.0000
1713 36.6123 10(3) 5.0696 0.0000
1714 36.6323 11(3) 6.5468 0.0000
1715 36.6523 12(3) 8.5504 0.0000
1716 36.6723 12(3) 11.2277 0.0000
1717 36.6923 13(4) 14.7585 0.0000
1718 36.7123 16(4) 19.0443 0.0000
1719 36.7323 21(5) 23.5412 0.0000
1720 36.7523 26(5) 27.3541 0.0000
1721 36.7723 30(6) 29.6695 0.0000
1722 36.7923 32(6) 30.1364 0.0000
1723 36.8123 30(5) 28.8976 0.0000
1724 36.8323 27(5) 26.5317 0.0000
1725 36.8523 25(5) 23.8155 0.0000
1726 36.8723 25(5) 21.3211 0.0000
1727 36.8923 24(5) 19.1834 0.0000
1728 36.9123 23(5) 17.2060 0.0000
1729 36.9323 20(5) 15.1950 0.0000
1730 36.9523 16(4) 13.1403 0.0000
1731 36.9723 13(4) 11.1751 0.0000
1732 36.9923 11(3) 9.3955 0.0000
1733 37.0123 10(3) 7.8122 0.0000
1734 37.0323 9(3) 6.4204 0.0000
1735 37.0523 8(3) 5.2438 0.0000
1736 37.0723 6(2) 4.3268 0.0000
1737 37.0923 5(2) 3.7038 0.0000
1738 37.1123 5(2) 3.3971 0.0000
1739 37.1323 5(2) 3.4280 0.0000
1740 37.1523 6(2) 3.7604 0.0000
1741 37.1723 7(3) 4.2828 0.0000
1742 37.1923 8(3) 4.8212 0.0000
1743 37.2123 8(3) 5.2442 0.0000
1744 37.2323 8(3) 5.4532 0.0000
1745 37.2523 8(3) 5.3928 0.0000
1746 37.2723 8(3) 5.1071 0.0000
1747 37.2923 8(3) 4.7025 0.0000
1748 37.3123 7(3) 4.3416 0.0000
1749 37.3323 8(3) 4.2096 0.0000
1750 37.3523 8(3) 4.5091 0.0000
1751 37.3723 8(3) 5.4296 0.0000
1752 37.3923 9(3) 7.0734 0.0000
1753 37.4123 10(3) 9.4112 0.0000
1754 37.4323 13(4) 12.2420 0.0000
1755 37.4523 16(4) 15.3164 0.0000
1756 37.4723 18(4) 18.4004 0.0000
1757 37.4923 19(4) 21.2098 0.0000
1758 37.5123 20(4) 23.2874 0.0000
1759 37.5323 22(5) 24.2280 0.0000
1760 37.5523 25(5) 23.9575 0.0000
1761 37.5723 24(5) 22.6625 0.0000
1762 37.5923 21(5) 20.6459 0.0000
1763 37.6123 19(4) 18.3207 0.0000
1764 37.6323 19(4) 16.1575 0.0000
1765 37.6523 19(4) 14.3877 0.0000
1766 37.6723 17(4) 12.9371 0.0000
1767 37.6923 14(4) 11.5434 0.0000
1768 37.7123 11(3) 10.0832 0.0000
1769 37.7323 9(3) 8.6002 0.0000
1770 37.7523 8(3) 7.1626 0.0000
1771 37.7723 7(3) 5.8396 0.0000
1772 37.7923 5(2) 4.6588 0.0000
1773 37.8123 4(2) 3.6189 0.0000
1774 37.8323 3.4(18) 2.6892 0.0000
1775 37.8523 2.8(17) 1.8325 0.0000
1776 37.8723 2.4(16) 1.0663 0.0000
1777 37.8923 2.2(15) 0.4474 0.0000
1778 37.9123 2.0(14) 0.0134 0.0000
1779 37.9323 1.9(14) -0.2459 0.0000
1780 37.9523 1.8(13) -0.3896 0.0000
1781 37.9723 1.8(13) -0.4443 0.0000
1782 37.9923 1.8(13) -0.4487 0.0000
1783 38.0123 1.8(13) -0.3941 0.0000
1784 38.0323 1.9(14) -0.2381 0.0000
1785 38.0523 2.0(14) 0.0716 0.0000
1786 38.0723 2.1(15) 0.6173 0.0000
1787 38.0923 2.4(16) 1.4198 0.0000
1788 38.1123 2.9(17) 2.4238 0.0000
1789 38.1323 3.6(19) 3.5113 0.0000
1790 38.1523 5(2) 4.5717 0.0000
1791 38.1723 6(2) 5.5928 0.0000
1792 38.1923 7(3) 6.6695 0.0000
1793 38.2123 8(3) 7.9350 0.0000
1794 38.2323 10(3) 9.4202 0.0000
1795 38.2523 11(3) 10.9308 0.0000
1796 38.2723 14(4) 12.1202 0.0000
1797 38.2923 15(4) 12.6962 0.0000
1798 38.3123 14(4) 12.5570 0.0000
1799 38.3323 12(4) 11.7966 0.0000
1800 38.3523 12(3) 10.7148 0.0000
1801 38.3723 12(3) 9.7062 0.0000
1802 38.3923 12(4) 9.0896 0.0000
1803 38.4123 12(3) 8.9637 0.0000
1804 38.4323 12(3) 9.1919 0.0000
1805 38.4523 12(3) 9.5295 0.0000
1806 38.4723 13(4) 9.7634 0.0000
1807 38.4923 14(4) 9.7985 0.0000
1808 38.5123 15(4) 9.7097 0.0000
1809 38.5323 15(4) 9.7894 0.0000
1810 38.5523 15(4) 10.4605 0.0000
1811 38.5723 17(4) 12.1240 0.0000
1812 38.5923 21(5) 14.8739 0.0000
1813 38.6123 26(5) 18.3959 0.0000
1814 38.6323 31(6) 22.0453 0.0000
1815 38.6523 31(6) 25.2247 0.0000
1816 38.6723 29(5) 27.4837 0.0000
1817 38.6923 27(5) 28.5260 0.0000
1818 38.7123 26(5) 28.2545 0.0000
1819 38.7323 24(5) 26.7350 0.0000
1820 38.7523 21(5) 24.2389 0.0000
1821 38.7723 17(4) 21.0292 0.0000
1822 38.7923 14(4) 17.3942 0.0000
1823 38.8123 12(3) 13.7401 0.0000
1824 38.8323 9(3) 10.5390 0.0000
1825 38.8523 8(3) 8.2373 0.0000
1826 38.8723 7(3) 7.1597 0.0000
1827 38.8923 6(3) 7.4960 0.0000
1828 38.9123 7(3) 9.2451 0.0000
1829 38.9323 7(3) 12.0622 0.0000
1830 38.9523 9(3) 15.2122 0.0000
1831 38.9723 13(4) 17.8442 0.0000
1832 38.9923 17(4) 19.4843 0.0000
1833 39.0123 22(5) 20.1549 0.0000
1834 39.0323 24(5) 20.0872 0.0000
1835 39.0523 22(5) 19.6138 0.0000
1836 39.0723 21(5) 18.9345 0.0000
1837 39.0923 22(5) 18.0353 0.0000
1838 39.1123 23(5) 16.8527 0.0000
1839 39.1323 23(5) 15.4310 0.0000
1840 39.1523 20(5) 14.0958 0.0000
1841 39.1723 19(4) 13.3023 0.0000
1842 39.1923 18(4) 13.3057 0.0000
1843 39.2123 18(4) 13.9765 0.0000
1844 39.2323 18(4) 14.8899 0.0000
1845 39.2523 17(4) 15.6136 0.0000
1846 39.2723 16(4) 15.8922 0.0000
1847 39.2923 16(4) 15.6988 0.0000
1848 39.3123 15(4) 15.1400 0.0000
1849 39.3323 15(4) 14.3155 0.0000
1850 39.3523 14(4) 13.2150 0.0000
1851 39.3723 13(4) 11.8082 0.0000
1852 39.3923 11(3) 10.1434 0.0000
1853 39.4123 9(3) 8.3432 0.0000
1854 39.4323 8(3) 6.6099 0.0000
1855 39.4523 7(3) 5.1231 0.0000
1856 39.4723 6(3) 4.0013 0.0000
1857 39.4923 6(2) 3.3182 0.0000
1858 39.5123 5(2) 3.1424 0.0000
1859 39.5323 5(2) 3.6122 0.0000
1860 39.5523 6(2) 4.8593 0.0000
1861 39.5723 7(3) 6.8577 0.0000
1862 39.5923 9(3) 9.2602 0.0000
1863 39.6123 12(3) 11.4645 0.0000
1864 39.6323 15(4) 12.9376 0.0000
1865 39.6523 16(4) 13.4654 0.0000
1866 39.6723 14(4) 13.1234 0.0000
1867 39.6923 12(3) 12.1734 0.0000
1868 39.7123 11(3) 10.9920 0.0000
1869 39.7323 12(3) 9.7975 0.0000
1870 39.7523 11(3) 8.6428 0.0000
1871 39.7723 10(3) 7.4326 0.0000
1872 39.7923 8(3) 6.1385 0.0000
1873 39.8123 7(3) 4.8530 0.0000
1874 39.8323 6(2) 3.7395 0.0000
1875 39.8523 5(2) 2.9086 0.0000
1876 39.8723 4(2) 2.3679 0.0000
1877 39.8923 4(2) 2.1157 0.0000
1878 39.9123 3.9(20) 2.1870 0.0000
1879 39.9323 3.8(19) 2.7053 0.0000
1880 39.9523 3.7(19) 3.7642 0.0000
1881 39.9723 3.9(20) 5.3121 0.0000
1882 39.9923 5(2) 7.0644 0.0000
1883 40.0123 6(2) 8.5874 0.0000
_pd_proc_number_of_points        3882

####################################################################### 
# 
# 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_2_Au
_database_code_depnum_ccdc_archive 'CCDC 1850016'
loop_
_audit_author_name
_audit_author_address
'SU Jian'
;Nanjing University
China
;
_audit_update_record             
;
2018-06-17 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT369_2_Au                
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C1       - C2       .       1.65 Ang.
RESPONSE: Despite of the use of synchrotron radiation, crystals of 2_Au only diffracted to 0.87 A of resolution, so the data was trimmed accordingly
;
_vrf_RINTA01_2_Au                
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Despite of the use of synchrotron radiation, crystals of 2_Au only diffracted to 0.87 A of resolution, so the data was trimmed accordingly
;
_vrf_THETM01_2_Au                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Despite of the use of synchrotron radiation, crystals of 2_Au only diffracted to 0.87 A of resolution, so the data was trimmed accordingly
;
_vrf_PLAT020_2_Au                
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.205 Report
RESPONSE: Despite of the use of synchrotron radiation, crystals of 2_Au only diffracted to 0.87 A of resolution, so the data was trimmed accordingly
;
# Added during the CSD deposition process: Sunday 17 June 2018 03:09 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        2_Au
_chemical_name_common            2_Au
_chemical_melting_point          none
_chemical_formula_moiety         ?
_chemical_formula_sum            'C504 H368 O256 S48 Zr48'
_chemical_formula_weight         16437.42

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'
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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pm-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'

_cell_length_a                   35.7905(9)
_cell_length_b                   35.7905(9)
_cell_length_c                   35.7905(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     45846(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9028
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      21.47

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ??
_exptl_crystal_density_diffrn    0.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8128
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8886
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'synchrotron Monochr'
_diffrn_source                   'SSRF BL-17B Sychrotron X-Ray'
_diffrn_measurement_device_type  'marXperts MX300 CCD Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean '8192 x 8192 pixels'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            356116
_diffrn_reflns_av_R_equivalents  0.2050
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.80
_diffrn_reflns_theta_max         24.08
_reflns_number_total             6879
_reflns_number_gt                3753
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       bluice
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.2000P)²+0.0000P] 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         6879
_refine_ls_number_parameters     192
_refine_ls_number_restraints     551
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.1261
_refine_ls_wR_factor_ref         0.3471
_refine_ls_wR_factor_gt          0.3307
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.163
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.28566(4) 0.35493(3) 0.35493(3) 0.1325(8) Uani 1 2 d SU . .
Zr2 Zr 0.26287(4) 0.33268(5) 0.26287(4) 0.1514(8) Uani 1 2 d SU . .
S1 S 0.04339(13) 0.45907(14) 0.3379(2) 0.1437(19) Uani 0.587(8) 1 d PDU A 1
S1' S 0.04310(19) 0.4598(2) 0.3085(3) 0.146(2) Uani 0.413(8) 1 d PDU A 2
O1 O 0.23941(19) 0.39269(19) 0.3414(2) 0.1528(16) Uani 1 1 d U . .
O2 O 0.22463(18) 0.37836(18) 0.2795(2) 0.1495(16) Uani 1 1 d U . .
O3 O 0.2603(3) 0.3189(2) 0.3189(2) 0.1516(19) Uani 1 2 d SU . .
O4 O 0.2736(4) 0.2736(4) 0.2736(4) 0.164(3) Uani 1 6 d SU . .
H4 H 0.2599 0.2599 0.2599 0.196 Uiso 1 6 d SR . .
O5 O 0.3372(3) 0.3372(3) 0.3372(3) 0.131(2) Uani 1 6 d SU . .
O6 O 0.2975(2) 0.3770(2) 0.2975(2) 0.1479(19) Uani 1 2 d SU . .
H6 H 0.2934 0.4000 0.2934 0.178 Uiso 1 2 d SR . .
O7 O 0.30820(19) 0.3634(2) 0.41333(19) 0.160(2) Uani 1 1 d U . .
O8 O 0.2623(2) 0.3113(2) 0.2049(2) 0.182(2) Uani 1 1 d U . .
C1 C 0.2175(3) 0.3891(3) 0.3107(4) 0.1444(18) Uani 1 1 d U . .
C2 C 0.1813(3) 0.4175(3) 0.3118(3) 0.157(2) Uani 1 1 d DU . .
C3 C 0.1601(3) 0.4214(3) 0.2803(3) 0.156(2) Uani 1 1 d DU . .
H3 H 0.1655 0.4093 0.2580 0.187 Uiso 1 1 calc R . .
C4 C 0.1298(3) 0.4450(3) 0.2845(3) 0.157(2) Uani 1 1 d DU . .
C5 C 0.1194(2) 0.4572(3) 0.3192(3) 0.155(2) Uani 1 1 d DU A .
C6 C 0.1391(3) 0.4490(3) 0.3520(3) 0.157(2) Uani 1 1 d DU . .
H6A H 0.1312 0.4576 0.3752 0.188 Uiso 1 1 calc R . .
C7 C 0.1714(3) 0.4271(3) 0.3479(3) 0.158(2) Uani 1 1 d DU . .
H7 H 0.1854 0.4194 0.3684 0.189 Uiso 1 1 calc R . .
C8 C 0.1066(4) 0.4454(3) 0.2493(4) 0.182(3) Uani 1 1 d U . .
H8A H 0.0832 0.4575 0.2542 0.274 Uiso 1 1 calc R . .
H8B H 0.1022 0.4202 0.2412 0.274 Uiso 1 1 calc R . .
H8C H 0.1197 0.4588 0.2301 0.274 Uiso 1 1 calc R . .
C9 C 0.08404(18) 0.4780(2) 0.3243(3) 0.150(2) Uani 1 1 d DU . .
C10 C 0.0193(5) 0.5000 0.3401(8) 0.146(3) Uani 0.587(8) 2 d SPDU . 1
C10' C 0.0192(6) 0.5000 0.3132(12) 0.146(3) Uani 0.413(8) 2 d SPDU . 2
C11 C 0.2868(4) 0.2868(4) 0.1992(5) 0.176(3) Uani 1 2 d SU . .
H11 H 0.2869 0.2869 0.1732 0.212 Uiso 1 2 calc SR . .
C12 C 0.3431(3) 0.3431(3) 0.4206(4) 0.148(3) Uani 1 2 d SU . .
H12 H 0.3580 0.3580 0.4357 0.178 Uiso 1 2 calc SR . .


_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
Zr1 O3 2.036(13) . ?
Zr1 O5 2.052(3) . ?
Zr1 O1 2.191(6) 40 ?
Zr1 O1 2.191(6) . ?
Zr1 O6 2.243(4) 9 ?
Zr1 O6 2.243(4) . ?
Zr1 O7 2.261(8) 40 ?
Zr1 O7 2.261(8) . ?
Zr1 Zr2 3.486(2) . ?
Zr1 Zr2 3.486(2) 9 ?
Zr1 Zr1 3.5061(14) 32 ?
Zr1 Zr1 3.5061(14) 17 ?
Zr2 O3 2.067(6) . ?
Zr2 O3 2.067(6) 17 ?
Zr2 O4 2.183(8) . ?
Zr2 O8 2.213(10) 42 ?
Zr2 O8 2.213(9) . ?
Zr2 O2 2.214(6) . ?
Zr2 O2 2.214(6) 42 ?
Zr2 O6 2.363(12) . ?
Zr2 Zr1 3.486(2) 17 ?
Zr2 Zr2 3.5336(18) 9 ?
Zr2 Zr2 3.5336(18) 32 ?
S1 C9 1.677(8) . ?
S1 C10 1.701(8) . ?
S1' C10' 1.681(9) . ?
S1' C9 1.700(8) . ?
O1 C1 1.358(14) . ?
O2 C1 1.207(13) . ?
O3 Zr2 2.067(6) 9 ?
O4 Zr2 2.183(8) 9 ?
O4 Zr2 2.183(8) 32 ?
O4 H4 0.8499 . ?
O5 Zr1 2.052(3) 32 ?
O5 Zr1 2.052(3) 17 ?
O6 Zr1 2.243(4) 17 ?
O6 H6 0.8498 . ?
O7 C12 1.469(8) . ?
O8 C11 1.256(8) . ?
C1 C2 1.644(11) . ?
C2 C3 1.369(8) . ?
C2 C7 1.380(8) . ?
C3 C4 1.382(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(8) . ?
C4 C8 1.507(15) . ?
C5 C6 1.400(8) . ?
C5 C9 1.481(8) . ?
C6 C7 1.407(8) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C9 1.576(16) 31_565 ?
C10 C10 1.38(3) 3_565 ?
C10 S1 1.701(8) 31_565 ?
C10' C10' 1.37(4) 3_565 ?
C10' S1' 1.681(9) 31_565 ?
C11 O8 1.256(8) 32 ?
C11 H11 0.9300 . ?
C12 O7 1.469(8) 32 ?
C12 H12 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
O3 Zr1 O5 90.5(6) . . ?
O3 Zr1 O1 85.1(3) . 40 ?
O5 Zr1 O1 143.30(17) . 40 ?
O3 Zr1 O1 85.1(3) . . ?
O5 Zr1 O1 143.30(17) . . ?
O1 Zr1 O1 72.7(3) 40 . ?
O3 Zr1 O6 74.1(3) . 9 ?
O5 Zr1 O6 69.9(2) . 9 ?
O1 Zr1 O6 73.9(2) 40 9 ?
O1 Zr1 O6 141.8(3) . 9 ?
O3 Zr1 O6 74.1(3) . . ?
O5 Zr1 O6 69.9(2) . . ?
O1 Zr1 O6 141.8(3) 40 . ?
O1 Zr1 O6 73.9(2) . . ?
O6 Zr1 O6 127.6(4) 9 . ?
O3 Zr1 O7 146.04(18) . 40 ?
O5 Zr1 O7 90.4(5) . 40 ?
O1 Zr1 O7 113.0(3) 40 40 ?
O1 Zr1 O7 74.3(3) . 40 ?
O6 Zr1 O7 137.1(3) 9 40 ?
O6 Zr1 O7 74.4(3) . 40 ?
O3 Zr1 O7 146.04(18) . . ?
O5 Zr1 O7 90.4(5) . . ?
O1 Zr1 O7 74.3(3) 40 . ?
O1 Zr1 O7 113.0(3) . . ?
O6 Zr1 O7 74.4(3) 9 . ?
O6 Zr1 O7 137.1(3) . . ?
O7 Zr1 O7 67.9(4) 40 . ?
O3 Zr1 Zr2 32.10(7) . . ?
O5 Zr1 Zr2 81.2(5) . . ?
O1 Zr1 Zr2 110.8(2) 40 . ?
O1 Zr1 Zr2 75.8(2) . . ?
O6 Zr1 Zr2 99.6(3) 9 . ?
O6 Zr1 Zr2 42.1(3) . . ?
O7 Zr1 Zr2 114.95(18) 40 . ?
O7 Zr1 Zr2 171.06(15) . . ?
O3 Zr1 Zr2 32.10(7) . 9 ?
O5 Zr1 Zr2 81.2(5) . 9 ?
O1 Zr1 Zr2 75.8(2) 40 9 ?
O1 Zr1 Zr2 110.8(2) . 9 ?
O6 Zr1 Zr2 42.1(3) 9 9 ?
O6 Zr1 Zr2 99.6(3) . 9 ?
O7 Zr1 Zr2 171.06(15) 40 9 ?
O7 Zr1 Zr2 114.95(18) . 9 ?
Zr2 Zr1 Zr2 60.90(6) . 9 ?
O3 Zr1 Zr1 82.36(19) . 32 ?
O5 Zr1 Zr1 31.29(14) . 32 ?
O1 Zr1 Zr1 112.20(15) 40 32 ?
O1 Zr1 Zr1 166.0(2) . 32 ?
O6 Zr1 Zr1 38.58(14) 9 32 ?
O6 Zr1 Zr1 96.63(14) . 32 ?
O7 Zr1 Zr1 113.66(15) 40 32 ?
O7 Zr1 Zr1 80.96(15) . 32 ?
Zr2 Zr1 Zr1 90.225(19) . 32 ?
Zr2 Zr1 Zr1 59.81(3) 9 32 ?
O3 Zr1 Zr1 82.36(19) . 17 ?
O5 Zr1 Zr1 31.29(14) . 17 ?
O1 Zr1 Zr1 166.0(2) 40 17 ?
O1 Zr1 Zr1 112.20(15) . 17 ?
O6 Zr1 Zr1 96.63(14) 9 17 ?
O6 Zr1 Zr1 38.58(14) . 17 ?
O7 Zr1 Zr1 80.96(15) 40 17 ?
O7 Zr1 Zr1 113.66(15) . 17 ?
Zr2 Zr1 Zr1 59.81(3) . 17 ?
Zr2 Zr1 Zr1 90.225(19) 9 17 ?
Zr1 Zr1 Zr1 60.0 32 17 ?
O3 Zr2 O3 91.6(5) . 17 ?
O3 Zr2 O4 66.8(5) . . ?
O3 Zr2 O4 66.8(5) 17 . ?
O3 Zr2 O8 83.4(4) . 42 ?
O3 Zr2 O8 145.8(3) 17 42 ?
O4 Zr2 O8 80.3(5) . 42 ?
O3 Zr2 O8 145.8(3) . . ?
O3 Zr2 O8 83.4(4) 17 . ?
O4 Zr2 O8 80.3(5) . . ?
O8 Zr2 O8 82.1(4) 42 . ?
O3 Zr2 O2 83.6(3) . . ?
O3 Zr2 O2 142.0(4) 17 . ?
O4 Zr2 O2 140.96(16) . . ?
O8 Zr2 O2 71.2(3) 42 . ?
O8 Zr2 O2 120.2(3) . . ?
O3 Zr2 O2 142.0(4) . 42 ?
O3 Zr2 O2 83.6(3) 17 42 ?
O4 Zr2 O2 140.96(16) . 42 ?
O8 Zr2 O2 120.2(3) 42 42 ?
O8 Zr2 O2 71.2(3) . 42 ?
O2 Zr2 O2 77.7(3) . 42 ?
O3 Zr2 O6 71.0(3) . . ?
O3 Zr2 O6 71.0(3) 17 . ?
O4 Zr2 O6 117.7(6) . . ?
O8 Zr2 O6 136.8(2) 42 . ?
O8 Zr2 O6 136.8(2) . . ?
O2 Zr2 O6 71.8(3) . . ?
O2 Zr2 O6 71.8(3) 42 . ?
O3 Zr2 Zr1 82.5(3) . 17 ?
O3 Zr2 Zr1 31.5(3) 17 17 ?
O4 Zr2 Zr1 90.8(5) . 17 ?
O8 Zr2 Zr1 165.4(2) 42 17 ?
O8 Zr2 Zr1 107.9(2) . 17 ?
O2 Zr2 Zr1 110.7(2) . 17 ?
O2 Zr2 Zr1 73.8(2) 42 17 ?
O6 Zr2 Zr1 39.52(10) . 17 ?
O3 Zr2 Zr1 31.5(3) . . ?
O3 Zr2 Zr1 82.5(3) 17 . ?
O4 Zr2 Zr1 90.8(5) . . ?
O8 Zr2 Zr1 107.9(2) 42 . ?
O8 Zr2 Zr1 165.4(2) . . ?
O2 Zr2 Zr1 73.8(2) . . ?
O2 Zr2 Zr1 110.7(2) 42 . ?
O6 Zr2 Zr1 39.52(10) . . ?
Zr1 Zr2 Zr1 60.38(5) 17 . ?
O3 Zr2 Zr2 31.3(3) . 9 ?
O3 Zr2 Zr2 82.1(2) 17 9 ?
O4 Zr2 Zr2 36.0(3) . 9 ?
O8 Zr2 Zr2 76.22(18) 42 9 ?
O8 Zr2 Zr2 114.75(18) . 9 ?
O2 Zr2 Zr2 109.38(16) . 9 ?
O2 Zr2 Zr2 163.6(2) 42 9 ?
O6 Zr2 Zr2 95.95(14) . 9 ?
Zr1 Zr2 Zr2 89.775(19) 17 9 ?
Zr1 Zr2 Zr2 59.55(3) . 9 ?
O3 Zr2 Zr2 82.1(2) . 32 ?
O3 Zr2 Zr2 31.3(3) 17 32 ?
O4 Zr2 Zr2 36.0(3) . 32 ?
O8 Zr2 Zr2 114.75(18) 42 32 ?
O8 Zr2 Zr2 76.22(18) . 32 ?
O2 Zr2 Zr2 163.6(2) . 32 ?
O2 Zr2 Zr2 109.38(16) 42 32 ?
O6 Zr2 Zr2 95.95(14) . 32 ?
Zr1 Zr2 Zr2 59.55(3) 17 32 ?
Zr1 Zr2 Zr2 89.775(19) . 32 ?
Zr2 Zr2 Zr2 60.0 9 32 ?
C9 S1 C10 96.0(7) . . ?
C10' S1' C9 94.6(10) . . ?
C1 O1 Zr1 123.9(6) . . ?
C1 O2 Zr2 128.0(6) . . ?
Zr1 O3 Zr2 116.4(3) . 9 ?
Zr1 O3 Zr2 116.4(3) . . ?
Zr2 O3 Zr2 117.4(5) 9 . ?
Zr2 O4 Zr2 108.1(6) 9 32 ?
Zr2 O4 Zr2 108.1(6) 9 . ?
Zr2 O4 Zr2 108.1(6) 32 . ?
Zr2 O4 H4 110.9 9 . ?
Zr2 O4 H4 110.9 32 . ?
Zr2 O4 H4 110.9 . . ?
Zr1 O5 Zr1 117.4(3) 32 . ?
Zr1 O5 Zr1 117.4(3) 32 17 ?
Zr1 O5 Zr1 117.4(3) . 17 ?
Zr1 O6 Zr1 102.8(3) . 17 ?
Zr1 O6 Zr2 98.4(3) . . ?
Zr1 O6 Zr2 98.4(3) 17 . ?
Zr1 O6 H6 117.9 . . ?
Zr1 O6 H6 117.9 17 . ?
Zr2 O6 H6 118.0 . . ?
C12 O7 Zr1 113.6(7) . . ?
C11 O8 Zr2 112.8(11) . . ?
O2 C1 O1 130.9(9) . . ?
O2 C1 C2 112.8(10) . . ?
O1 C1 C2 112.1(10) . . ?
C3 C2 C7 127.0(8) . . ?
C3 C2 C1 118.6(9) . . ?
C7 C2 C1 112.3(8) . . ?
C2 C3 C4 114.2(8) . . ?
C2 C3 H3 122.9 . . ?
C4 C3 H3 122.9 . . ?
C5 C4 C3 120.3(8) . . ?
C5 C4 C8 127.4(9) . . ?
C3 C4 C8 110.3(9) . . ?
C4 C5 C6 124.0(7) . . ?
C4 C5 C9 120.3(9) . . ?
C6 C5 C9 115.5(8) . . ?
C5 C6 C7 116.2(8) . . ?
C5 C6 H6A 121.9 . . ?
C7 C6 H6A 121.9 . . ?
C2 C7 C6 116.6(8) . . ?
C2 C7 H7 121.7 . . ?
C6 C7 H7 121.7 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 C9 120.1(5) . 31_565 ?
C5 C9 S1 125.2(7) . . ?
C9 C9 S1 113.8(3) 31_565 . ?
C5 C9 S1' 120.3(8) . . ?
C9 C9 S1' 112.4(4) 31_565 . ?
S1 C9 S1' 36.4(3) . . ?
C10 C10 S1 120.4(5) 3_565 . ?
C10 C10 S1 120.4(5) 3_565 31_565 ?
S1 C10 S1 118.9(10) . 31_565 ?
C10' C10' S1' 120.6(7) 3_565 31_565 ?
C10' C10' S1' 120.6(7) 3_565 . ?
S1' C10' S1' 117.5(13) 31_565 . ?
O8 C11 O8 161.4(18) 32 . ?
O8 C11 H11 99.3 32 . ?
O8 C11 H11 99.3 . . ?
O7 C12 O7 144.3(16) . 32 ?
O7 C12 H12 107.8 . . ?
O7 C12 H12 107.8 32 . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.011 -0.025 -0.012 34351.0 11450.1
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.08
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.124
####################################################################### 
# 
# 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_2_I3_sq
_database_code_depnum_ccdc_archive 'CCDC 1850017'
loop_
_audit_author_name
_audit_author_address
'SU Jian'
;Nanjing University
China
;
_audit_update_record             
;
2018-06-17 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        2_I3
_chemical_name_common            2_I3
_chemical_melting_point          none
_chemical_formula_moiety         '2(C21 H15.33 O10.67 S2 Zr2), I3 [+ solvent]'
_chemical_formula_sum            'C42 H30.67 I3 O21.33 S4 Zr4 [+ solvent]'
_chemical_formula_weight         1750.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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'
O O 0.0080 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1000 0.0950 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -1.2630 3.0970 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.6580 1.4400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   36.1397(4)
_cell_length_b                   36.1397(4)
_cell_length_c                   36.1397(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     47201.3(16)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9645
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.98

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.739
_exptl_crystal_F_000             10036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.587
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.62285
_diffrn_radiation_type           'synchrotron Monochr'
_diffrn_source                   'SSRF BL-17B Sychrotron X-Ray'
_diffrn_measurement_device_type  'marXperts MX300 CCD Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean '8192 x 8192 pixels'
_diffrn_reflns_number            282054
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.698
_diffrn_reflns_theta_max         22.026
_diffrn_reflns_theta_full        21.945
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8109
_reflns_number_gt                6390
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.09P)²+1.99P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8109
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.21451(8) 0.38655(9) 0.30268(10) 0.0533(9) Uani 1 1 d . . . . .
C2 C 0.18134(8) 0.41205(8) 0.30521(9) 0.0495(8) Uani 1 1 d . . . . .
C3 C 0.16129(8) 0.42108(8) 0.27383(8) 0.0473(7) Uani 1 1 d . . . . .
H3 H 0.169216 0.412213 0.250391 0.057 Uiso 1 1 calc R U . . .
C4 C 0.13002(9) 0.44275(9) 0.27614(9) 0.0509(8) Uani 1 1 d . . . . .
H4 H 0.115849 0.448022 0.254639 0.061 Uiso 1 1 calc R U . . .
C5 C 0.11955(8) 0.45668(9) 0.31008(9) 0.0491(7) Uani 1 1 d . . . . .
C6 C 0.13883(9) 0.44744(9) 0.34254(9) 0.0500(8) Uani 1 1 d . . . . .
C7 C 0.17106(8) 0.42572(8) 0.33941(10) 0.0505(8) Uani 1 1 d . . . . .
H7 H 0.185623 0.420511 0.360666 0.061 Uiso 1 1 calc R U . . .
C8 C 0.12678(9) 0.46197(10) 0.37888(9) 0.0581(9) Uani 1 1 d . . . . .
H8A H 0.138984 0.448022 0.398678 0.087 Uiso 0.5 1 calc R U P . .
H8B H 0.099896 0.459324 0.381205 0.087 Uiso 0.5 1 calc R U P . .
H8C H 0.133494 0.488167 0.380815 0.087 Uiso 0.5 1 calc R U P . .
H8D H 0.109265 0.482320 0.375121 0.087 Uiso 0.5 1 calc R U P . .
H8E H 0.148353 0.471018 0.392593 0.087 Uiso 0.5 1 calc R U P . .
H8F H 0.114756 0.442175 0.392984 0.087 Uiso 0.5 1 calc R U P . .
C9 C 0.08599(8) 0.48203(8) 0.31319(9) 0.0484(7) Uani 1 1 d . . . . .
C10 C 0.01938(12) 0.500000 0.31499(13) 0.0486(10) Uani 1 2 d S T P . .
C11 C 0.27675(10) 0.27675(10) 0.18557(14) 0.0643(13) Uani 1 2 d S T P . .
H11 H 0.275589 0.275590 0.159336 0.077 Uiso 1 2 calc R U P . .
C12 C 0.32896(10) 0.32896(10) 0.41895(14) 0.0605(13) Uani 1 2 d S T P . .
H12 H 0.329158 0.329157 0.445234 0.073 Uiso 1 2 calc R U P . .
I1 I 0.000000 0.36401(2) 0.36401(2) 0.05725(14) Uani 1 4 d S T P . .
I2 I 0.08162(2) 0.36506(2) 0.36506(2) 0.05770(11) Uani 1 2 d S T P . .
O1 O 0.23245(6) 0.38495(5) 0.33249(6) 0.0476(5) Uani 1 1 d . . . . .
O2 O 0.21891(6) 0.37048(6) 0.27261(6) 0.0483(5) Uani 1 1 d . . . . .
O3 O 0.25266(8) 0.31194(7) 0.31194(7) 0.0528(8) Uani 1 2 d S T P . .
H3X H 0.228211 0.314422 0.314444 0.063 Uiso 1 2 d R U P . .
O4 O 0.26429(10) 0.26429(10) 0.26429(10) 0.0543(14) Uani 1 6 d S T P . .
H4X H 0.259917 0.253600 0.244760 0.065 Uiso 0.1667 1 d R U P . .
O5 O 0.33328(8) 0.33328(8) 0.33328(8) 0.0360(10) Uani 1 6 d S T P . .
O6 O 0.29165(6) 0.36680(8) 0.29165(6) 0.0448(7) Uani 1 2 d S T P . .
O7 O 0.30079(6) 0.35692(6) 0.40440(6) 0.0512(5) Uani 1 1 d . . . . .
O8 O 0.25125(6) 0.30358(6) 0.20073(6) 0.0498(5) Uani 1 1 d . . . . .
S1 S 0.04386(2) 0.45910(2) 0.31525(3) 0.0527(2) Uani 1 1 d . . . . .
Zr1 Zr 0.27947(2) 0.34805(2) 0.34805(2) 0.04401(12) Uani 1 2 d S T P . .
Zr2 Zr 0.25669(2) 0.32549(2) 0.25669(2) 0.04649(12) Uani 1 2 d S T P . .


_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 O2 1.242(4) . ?
C1 O1 1.259(4) . ?
C1 C2 1.515(4) . ?
C2 C7 1.382(5) . ?
C2 C3 1.385(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(4) . ?
C5 C9 1.524(4) . ?
C6 C7 1.409(4) . ?
C6 C8 1.480(5) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8D 0.9800 . ?
C8 H8E 0.9800 . ?
C8 H8F 0.9800 . ?
C9 C9 1.299(6) 27_565 ?
C9 S1 1.735(3) . ?
C10 C10 1.401(8) 2_565 ?
C10 S1 1.723(2) 27_565 ?
C10 S1 1.723(2) . ?
C11 O8 1.446(3) 38 ?
C11 O8 1.446(3) . ?
C11 H11 0.9500 . ?
C12 O7 1.528(3) . ?
C12 O7 1.528(3) 38 ?
C12 H12 0.9500 . ?
I1 I2 2.9502(3) 28 ?
I1 I2 2.9503(3) . ?
O1 Zr1 2.232(2) . ?
O2 Zr2 2.200(2) . ?
O3 Zr2 2.0612(17) . ?
O3 Zr2 2.0612(17) 5 ?
O3 Zr1 2.084(4) . ?
O3 H3X 0.8927 . ?
O4 Zr2 2.246(3) 9 ?
O4 Zr2 2.246(3) 5 ?
O4 Zr2 2.246(3) . ?
O4 H4X 0.8199 . ?
O4 H4X 0.8200 5 ?
O4 H4X 0.8200 9 ?
O4 H4X 0.8200 38 ?
O4 H4X 0.8200 43 ?
O4 H4X 0.8200 48 ?
O5 Zr1 2.0862(13) . ?
O5 Zr1 2.0862(13) 9 ?
O5 Zr1 2.0862(13) 5 ?
O6 Zr1 2.1924(15) . ?
O6 Zr1 2.1925(15) 9 ?
O6 Zr2 2.328(3) . ?
O7 Zr1 2.201(2) . ?
O8 Zr2 2.181(2) . ?
Zr1 Zr2 3.4990(5) . ?
Zr1 Zr2 3.4991(5) 5 ?
Zr1 Zr1 3.5051(6) 5 ?
Zr1 Zr1 3.5051(6) 9 ?
Zr2 Zr2 3.5166(6) 9 ?
Zr2 Zr2 3.5166(6) 5 ?
Zr2 H3X 2.3614 . ?

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
O2 C1 O1 131.4(3) . . ?
O2 C1 C2 116.0(3) . . ?
O1 C1 C2 112.6(3) . . ?
C7 C2 C3 120.5(3) . . ?
C7 C2 C1 119.0(3) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 C9 120.2(3) . . ?
C6 C5 C9 118.4(3) . . ?
C5 C6 C7 118.4(3) . . ?
C5 C6 C8 120.7(3) . . ?
C7 C6 C8 120.8(3) . . ?
C2 C7 C6 119.5(3) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C8 H8D 109.5 . . ?
H8A C8 H8D 141.1 . . ?
H8B C8 H8D 56.3 . . ?
H8C C8 H8D 56.3 . . ?
C6 C8 H8E 109.5 . . ?
H8A C8 H8E 56.3 . . ?
H8B C8 H8E 141.1 . . ?
H8C C8 H8E 56.3 . . ?
H8D C8 H8E 109.5 . . ?
C6 C8 H8F 109.5 . . ?
H8A C8 H8F 56.3 . . ?
H8B C8 H8F 56.3 . . ?
H8C C8 H8F 141.1 . . ?
H8D C8 H8F 109.5 . . ?
H8E C8 H8F 109.5 . . ?
C9 C9 C5 126.96(17) 27_565 . ?
C9 C9 S1 118.54(10) 27_565 . ?
C5 C9 S1 114.5(2) . . ?
C10 C10 S1 120.90(12) 2_565 27_565 ?
C10 C10 S1 120.90(12) 2_565 . ?
S1 C10 S1 118.2(2) 27_565 . ?
O8 C11 O8 135.4(4) 38 . ?
O8 C11 H11 112.3 38 . ?
O8 C11 H11 112.3 . . ?
O7 C12 O7 139.7(4) . 38 ?
O7 C12 H12 110.1 . . ?
O7 C12 H12 110.1 38 . ?
I2 I1 I2 177.92(2) 28 . ?
C1 O1 Zr1 129.4(2) . . ?
C1 O2 Zr2 130.83(18) . . ?
Zr2 O3 Zr2 117.09(16) . 5 ?
Zr2 O3 Zr1 115.15(10) . . ?
Zr2 O3 Zr1 115.15(10) 5 . ?
Zr2 O3 H3X 98.3 . . ?
Zr2 O3 H3X 98.2 5 . ?
Zr1 O3 H3X 109.5 . . ?
Zr2 O4 Zr2 103.06(17) 9 5 ?
Zr2 O4 Zr2 103.06(17) 9 . ?
Zr2 O4 Zr2 103.06(17) 5 . ?
Zr2 O4 H4X 91.5 9 . ?
Zr2 O4 H4X 140.0 5 . ?
Zr2 O4 H4X 109.6 . . ?
Zr2 O4 H4X 140.05(14) 9 5 ?
Zr2 O4 H4X 109.58(12) 5 5 ?
Zr2 O4 H4X 91.55(14) . 5 ?
H4X O4 H4X 48.5 . 5 ?
Zr2 O4 H4X 109.58(13) 9 9 ?
Zr2 O4 H4X 91.54(14) 5 9 ?
Zr2 O4 H4X 140.05(14) . 9 ?
H4X O4 H4X 48.5 . 9 ?
H4X O4 H4X 48.5 5 9 ?
Zr2 O4 H4X 109.58(13) 9 38 ?
Zr2 O4 H4X 140.05(14) 5 38 ?
Zr2 O4 H4X 91.55(14) . 38 ?
H4X O4 H4X 22.7 . 38 ?
H4X O4 H4X 32.0 5 38 ?
H4X O4 H4X 56.4 9 38 ?
Zr2 O4 H4X 91.54(14) 9 43 ?
Zr2 O4 H4X 109.58(12) 5 43 ?
Zr2 O4 H4X 140.05(14) . 43 ?
H4X O4 H4X 32.0 . 43 ?
H4X O4 H4X 56.4 5 43 ?
H4X O4 H4X 22.7 9 43 ?
H4X O4 H4X 48.5 38 43 ?
Zr2 O4 H4X 140.05(14) 9 48 ?
Zr2 O4 H4X 91.54(14) 5 48 ?
Zr2 O4 H4X 109.58(13) . 48 ?
H4X O4 H4X 56.4 . 48 ?
H4X O4 H4X 22.7 5 48 ?
H4X O4 H4X 32.0 9 48 ?
H4X O4 H4X 48.5 38 48 ?
H4X O4 H4X 48.5 43 48 ?
Zr1 O5 Zr1 114.30(10) . 9 ?
Zr1 O5 Zr1 114.30(10) . 5 ?
Zr1 O5 Zr1 114.30(10) 9 5 ?
Zr1 O6 Zr1 106.14(11) . 9 ?
Zr1 O6 Zr2 101.38(10) . . ?
Zr1 O6 Zr2 101.38(10) 9 . ?
C12 O7 Zr1 117.1(2) . . ?
C11 O8 Zr2 122.5(2) . . ?
C10 S1 C9 92.32(16) . . ?
O3 Zr1 O5 96.50(16) . . ?
O3 Zr1 O6 72.84(9) . . ?
O5 Zr1 O6 69.76(7) . . ?
O3 Zr1 O6 72.84(9) . 5 ?
O5 Zr1 O6 69.76(7) . 5 ?
O6 Zr1 O6 122.30(13) . 5 ?
O3 Zr1 O7 146.43(6) . 43 ?
O5 Zr1 O7 86.99(12) . 43 ?
O6 Zr1 O7 77.24(10) . 43 ?
O6 Zr1 O7 138.14(10) 5 43 ?
O3 Zr1 O7 146.44(6) . . ?
O5 Zr1 O7 86.99(12) . . ?
O6 Zr1 O7 138.14(10) . . ?
O6 Zr1 O7 77.24(10) 5 . ?
O7 Zr1 O7 66.91(12) 43 . ?
O3 Zr1 O1 82.10(8) . . ?
O5 Zr1 O1 142.96(5) . . ?
O6 Zr1 O1 74.58(7) . . ?
O6 Zr1 O1 141.83(9) 5 . ?
O7 Zr1 O1 75.54(8) 43 . ?
O7 Zr1 O1 114.36(8) . . ?
O3 Zr1 O1 82.10(8) . 43 ?
O5 Zr1 O1 142.95(5) . 43 ?
O6 Zr1 O1 141.83(9) . 43 ?
O6 Zr1 O1 74.58(7) 5 43 ?
O7 Zr1 O1 114.37(8) 43 43 ?
O7 Zr1 O1 75.55(8) . 43 ?
O1 Zr1 O1 73.82(10) . 43 ?
O3 Zr1 Zr2 32.22(3) . . ?
O5 Zr1 Zr2 85.32(12) . . ?
O6 Zr1 Zr2 40.72(8) . . ?
O6 Zr1 Zr2 97.03(8) 5 . ?
O7 Zr1 Zr2 115.81(6) 43 . ?
O7 Zr1 Zr2 171.66(5) . . ?
O1 Zr1 Zr2 73.89(6) . . ?
O1 Zr1 Zr2 109.03(6) 43 . ?
O3 Zr1 Zr2 32.22(3) . 5 ?
O5 Zr1 Zr2 85.32(12) . 5 ?
O6 Zr1 Zr2 97.03(8) . 5 ?
O6 Zr1 Zr2 40.72(8) 5 5 ?
O7 Zr1 Zr2 171.66(5) 43 5 ?
O7 Zr1 Zr2 115.81(6) . 5 ?
O1 Zr1 Zr2 109.03(6) . 5 ?
O1 Zr1 Zr2 73.88(6) 43 5 ?
Zr2 Zr1 Zr2 60.332(14) . 5 ?
O3 Zr1 Zr1 83.46(6) . 5 ?
O5 Zr1 Zr1 32.85(5) . 5 ?
O6 Zr1 Zr1 94.39(5) . 5 ?
O6 Zr1 Zr1 36.94(5) 5 5 ?
O7 Zr1 Zr1 114.00(5) 43 5 ?
O7 Zr1 Zr1 81.68(5) . 5 ?
O1 Zr1 Zr1 163.91(6) . 5 ?
O1 Zr1 Zr1 111.11(5) 43 5 ?
Zr2 Zr1 Zr1 90.097(7) . 5 ?
Zr2 Zr1 Zr1 59.946(7) 5 5 ?
O3 Zr1 Zr1 83.46(6) . 9 ?
O5 Zr1 Zr1 32.85(5) . 9 ?
O6 Zr1 Zr1 36.93(5) . 9 ?
O6 Zr1 Zr1 94.39(5) 5 9 ?
O7 Zr1 Zr1 81.68(5) 43 9 ?
O7 Zr1 Zr1 114.00(5) . 9 ?
O1 Zr1 Zr1 111.12(5) . 9 ?
O1 Zr1 Zr1 163.91(6) 43 9 ?
Zr2 Zr1 Zr1 59.945(7) . 9 ?
Zr2 Zr1 Zr1 90.097(7) 5 9 ?
Zr1 Zr1 Zr1 60.0 5 9 ?
O3 Zr2 O3 94.61(15) . 9 ?
O3 Zr2 O8 143.69(11) . . ?
O3 Zr2 O8 86.30(11) 9 . ?
O3 Zr2 O8 86.30(11) . 48 ?
O3 Zr2 O8 143.69(11) 9 48 ?
O8 Zr2 O8 72.61(11) . 48 ?
O3 Zr2 O2 83.01(9) . . ?
O3 Zr2 O2 142.69(11) 9 . ?
O8 Zr2 O2 117.07(8) . . ?
O8 Zr2 O2 73.52(8) 48 . ?
O3 Zr2 O2 142.69(11) . 48 ?
O3 Zr2 O2 83.01(9) 9 48 ?
O8 Zr2 O2 73.52(8) . 48 ?
O8 Zr2 O2 117.07(8) 48 48 ?
O2 Zr2 O2 77.20(11) . 48 ?
O3 Zr2 O4 69.89(12) . . ?
O3 Zr2 O4 69.89(12) 9 . ?
O8 Zr2 O4 76.52(13) . . ?
O8 Zr2 O4 76.51(13) 48 . ?
O2 Zr2 O4 140.52(6) . . ?
O2 Zr2 O4 140.53(6) 48 . ?
O3 Zr2 O6 70.42(10) . . ?
O3 Zr2 O6 70.42(10) 9 . ?
O8 Zr2 O6 141.71(6) . . ?
O8 Zr2 O6 141.72(6) 48 . ?
O2 Zr2 O6 73.80(7) . . ?
O2 Zr2 O6 73.80(7) 48 . ?
O4 Zr2 O6 119.91(16) . . ?
O3 Zr2 Zr1 32.63(9) . . ?
O3 Zr2 Zr1 83.91(9) 9 . ?
O8 Zr2 Zr1 168.77(6) . . ?
O8 Zr2 Zr1 112.82(5) 48 . ?
O2 Zr2 Zr1 74.16(6) . . ?
O2 Zr2 Zr1 110.60(6) 48 . ?
O4 Zr2 Zr1 94.89(12) . . ?
O6 Zr2 Zr1 37.90(4) . . ?
O3 Zr2 Zr1 83.92(9) . 9 ?
O3 Zr2 Zr1 32.62(9) 9 9 ?
O8 Zr2 Zr1 112.81(6) . 9 ?
O8 Zr2 Zr1 168.77(6) 48 9 ?
O2 Zr2 Zr1 110.60(6) . 9 ?
O2 Zr2 Zr1 74.15(6) 48 9 ?
O4 Zr2 Zr1 94.89(13) . 9 ?
O6 Zr2 Zr1 37.90(4) . 9 ?
Zr1 Zr2 Zr1 60.114(14) . 9 ?
O3 Zr2 Zr2 83.22(7) . 9 ?
O3 Zr2 Zr2 31.46(8) 9 9 ?
O8 Zr2 Zr2 78.87(5) . 9 ?
O8 Zr2 Zr2 113.51(5) 48 9 ?
O2 Zr2 Zr2 164.06(6) . 9 ?
O2 Zr2 Zr2 109.73(5) 48 9 ?
O4 Zr2 Zr2 38.47(9) . 9 ?
O6 Zr2 Zr2 93.99(5) . 9 ?
Zr1 Zr2 Zr2 89.907(7) . 9 ?
Zr1 Zr2 Zr2 59.837(7) 9 9 ?
O3 Zr2 Zr2 31.46(8) . 5 ?
O3 Zr2 Zr2 83.22(7) 9 5 ?
O8 Zr2 Zr2 113.52(5) . 5 ?
O8 Zr2 Zr2 78.87(5) 48 5 ?
O2 Zr2 Zr2 109.73(5) . 5 ?
O2 Zr2 Zr2 164.06(6) 48 5 ?
O4 Zr2 Zr2 38.47(9) . 5 ?
O6 Zr2 Zr2 93.99(5) . 5 ?
Zr1 Zr2 Zr2 59.835(7) . 5 ?
Zr1 Zr2 Zr2 89.908(7) 9 5 ?
Zr2 Zr2 Zr2 60.0 9 5 ?
O3 Zr2 H3X 22.0 . . ?
O3 Zr2 H3X 116.4 9 . ?
O8 Zr2 H3X 136.0 . . ?
O8 Zr2 H3X 67.3 48 . ?
O2 Zr2 H3X 67.9 . . ?
O2 Zr2 H3X 142.0 48 . ?
O4 Zr2 H3X 77.2 . . ?
O6 Zr2 H3X 82.3 . . ?
Zr1 Zr2 H3X 46.2 . . ?
Zr1 Zr2 H3X 104.0 9 . ?
Zr2 Zr2 H3X 100.9 9 . ?
Zr2 Zr2 H3X 41.9 5 . ?

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
O2 C1 C2 C7 168.9(3) . . . . ?
O1 C1 C2 C7 -9.6(4) . . . . ?
O2 C1 C2 C3 -10.2(5) . . . . ?
O1 C1 C2 C3 171.3(3) . . . . ?
C7 C2 C3 C4 -2.3(5) . . . . ?
C1 C2 C3 C4 176.7(3) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C3 C4 C5 C6 -3.8(5) . . . . ?
C3 C4 C5 C9 177.4(3) . . . . ?
C4 C5 C6 C7 4.8(5) . . . . ?
C9 C5 C6 C7 -176.5(3) . . . . ?
C4 C5 C6 C8 -178.7(3) . . . . ?
C9 C5 C6 C8 0.1(5) . . . . ?
C3 C2 C7 C6 3.3(5) . . . . ?
C1 C2 C7 C6 -175.8(3) . . . . ?
C5 C6 C7 C2 -4.4(5) . . . . ?
C8 C6 C7 C2 179.0(3) . . . . ?
C4 C5 C9 C9 -95.2(3) . . . 27_565 ?
C6 C5 C9 C9 86.0(3) . . . 27_565 ?
C4 C5 C9 S1 82.4(3) . . . . ?
C6 C5 C9 S1 -96.4(3) . . . . ?
O2 C1 O1 Zr1 -5.8(5) . . . . ?
C2 C1 O1 Zr1 172.39(18) . . . . ?
O1 C1 O2 Zr2 8.0(6) . . . . ?
C2 C1 O2 Zr2 -170.12(19) . . . . ?
O7 C12 O7 Zr1 22.5(7) 38 . . . ?
O8 C11 O8 Zr2 18.1(7) 38 . . . ?
C10 C10 S1 C9 177.72(14) 2_565 . . . ?
S1 C10 S1 C9 -3.0(3) 27_565 . . . ?
C9 C9 S1 C10 1.75(17) 27_565 . . . ?
C5 C9 S1 C10 -176.1(3) . . . . ?

_refine_diff_density_max         0.459
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.062



