# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_TCF1_open
_database_code_depnum_ccdc_archive 'CCDC 1819736'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

# 5. CHEMICAL DATA
_chemical_name_systematic        
;
?                          
;
_chemical_name_common            TCF1_open
_chemical_formula_moiety         'C29 H20 O8'
_chemical_formula_weight         496.45
_chemical_formula_sum            'C29 H20 O8'
#==============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P42/n
_symmetry_space_group_name_Hall  'P 4n -1n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x+1/2, z+1/2'
3 '-x+1/2, -y+1/2, z'
4 'y+1/2, -x, z+1/2'
5 '-x, -y, -z'
6 'y, -x-1/2, -z-1/2'
7 'x-1/2, y-1/2, -z'
8 '-y-1/2, x, -z-1/2'
_cell_length_a                   12.760(4)
_cell_length_b                   12.760(4)
_cell_length_c                   8.173(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1330.7(8)
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    1.2390
_cell_measurement_temperature    295
_cell_measurement_pressure       ?
_cell_measurement_wavelength     1.54056
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_pd_spec_mounting                
;
packed fine powder
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_char_particle_morphology     plate-like
_pd_char_colour                  white
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             295
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   ?
#=======================================================================

# 7. EXPERIMENTAL DATA
_pd_instr_location               
;
Universita' degli studi di Parma
Dip. Scienze chimiche, della vita e della sostenibilita' ambientale
;
_diffrn_ambient_temperature      295
_diffrn_source                   sealed_X-ray_tube
_diffrn_source_target            Cu
_diffrn_radiation_type           Cu_Ka
_diffrn_radiation_wavelength     1.540562
_diffrn_measurement_device_type  ThermoScientific_ARM_XTRA
_diffrn_detector                 ?
_pd_meas_scan_method             step
_pd_meas_number_of_points        3666.66667
_pd_meas_2theta_range_min        5
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_inc        0.015
_computing_data_collection       ?
_computing_cell_refinement       TOPAS-Academic_V6_(Coelho_Software_2016)
_computing_structure_solution    TOPAS-Academic_V6_(Coelho_Software_2016)
_computing_structure_refinement  TOPAS-Academic_V6_(Coelho_Software_2016)
#==============================================================================

# 8. REFINEMENT DATA
_pd_proc_ls_special_details      
;
?
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  Chebychev_polynomial
_pd_proc_ls_prof_R_factor        0.05
_pd_proc_ls_prof_wR_factor       0.06
_pd_proc_ls_prof_wR_expected     2.22
_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_inc        0.015
_pd_proc_info_excluded_regions   ?
loop_
_pd_proc_wavelength
1.540562
1.544390
_pd_block_diffractogram_id       ?
_refine_ls_number_parameters     18
_refine_ls_shift/su_max          0.000884124472
_refine_ls_goodness_of_fit_all   0.286651129
_refine_ls_R_I_factor            1.15714888
_refine_ls_hydrogen_treatment    refall
#==============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
O1 O 8 -0.039(6) 0.0516(6) 0.3214(4) 1 4.737410
O2 O 8 0.099(7) -0.053(4) 0.3462(2) 1 4.666349
C1 C 2 0.25(0) 0.25(0) -0.25(0) 1 2.392392
C2 C 8 0.1914(16) 0.1800(13) -0.12575(5) 1 2.573993
C4 C 8 0.196(5) 0.0442(2) 0.0762(2) 1 3.189856
C3 C 8 0.243(3) 0.0965(12) -0.0528(2) 1 2.921403
C5 C 8 0.098(5) 0.0754(4) 0.132313(13) 1 3.126691
C8 C 8 0.0926(17) 0.2093(3) -0.0717(3) 1 3.110899
C6 C 8 0.05(6) 0.0205(5) 0.274018(18) 1 3.466205
C7 C 8 0.045(3) 0.1554(4) 0.0553(3) 1 3.426727
H4 H 8 0.234(6) -0.014(2) 0.1314(4) 1 4.000231
H3 H 8 0.317(3) 0.0816(16) -0.0796(4) 1 4.000423
H8 H 8 0.059913(13) 0.2753(3) -0.1136(4) 1 4.000432
H7 H 8 -0.0257(3) 0.1775(5) 0.0945(5) 1 4.000742
H1a H 8 -0.0613(7) 0.0327(7) 0.4144(4) 0.5 5.600342
H1b H 8 0.0788(8) -0.0745(5) 0.4392(2) 0.5 5.600043
loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
5.00000 147.75000 149.77757 0.00169
5.03000 149.50000 148.84296 0.00167
5.06000 143.25000 147.86378 0.00175
5.09000 156.50000 146.84644 0.00160
5.12000 147.75000 145.79690 0.00169
5.15000 154.00000 144.72066 0.00162
5.18000 152.25000 143.62284 0.00164
5.21000 136.25000 142.50817 0.00183
5.24000 135.75000 141.38099 0.00184
5.27000 137.50000 140.24532 0.00182
5.30000 146.50000 139.10484 0.00171
5.33000 132.50000 137.96291 0.00189
5.36000 122.50000 136.82261 0.00204
5.39000 130.50000 135.68673 0.00192
5.42000 140.25000 134.55780 0.00178
5.45000 136.00000 133.43812 0.00184
5.48000 125.50000 132.32974 0.00199
5.51000 125.50000 131.23449 0.00199
5.54000 131.00000 130.15400 0.00191
5.57000 139.75000 129.08971 0.00179
5.60000 126.00000 128.04287 0.00198
5.63000 129.75000 127.01458 0.00193
5.66000 134.50000 126.00576 0.00186
5.69000 118.75000 125.01719 0.00211
5.72000 111.75000 124.04951 0.00224
5.75000 127.75000 123.10325 0.00196
5.78000 124.75000 122.17880 0.00200
5.81000 126.00000 121.27644 0.00198
5.84000 114.75000 120.39636 0.00218
5.87000 116.75000 119.53864 0.00214
5.90000 116.50000 118.70330 0.00215
5.93000 122.50000 117.89025 0.00204
5.96000 114.00000 117.09934 0.00219
5.99000 109.50000 116.33036 0.00228
6.02000 118.75000 115.58303 0.00211
6.05000 120.00000 114.85702 0.00208
6.08000 108.00000 114.15196 0.00231
6.11000 115.75000 113.46740 0.00216
6.14000 121.75000 112.80290 0.00205
6.17000 111.00000 112.15794 0.00225
6.20000 111.75000 111.53201 0.00224
6.23000 107.25000 110.92454 0.00233
6.26000 114.25000 110.33496 0.00219
6.29000 116.50000 109.76267 0.00215
6.32000 113.50000 109.20705 0.00220
6.35000 109.75000 108.66749 0.00228
6.38000 115.25000 108.14333 0.00217
6.41000 105.50000 107.63395 0.00237
6.44000 107.75000 107.13870 0.00232
6.47000 107.00000 106.65693 0.00234
6.50000 111.25000 106.18798 0.00225
6.53000 112.75000 105.73122 0.00222
6.56000 109.75000 105.28601 0.00228
6.59000 113.75000 104.85171 0.00220
6.62000 96.00000 104.42768 0.00260
6.65000 100.25000 104.01333 0.00249
6.68000 98.00000 103.60804 0.00255
6.71000 105.00000 103.21121 0.00238
6.74000 110.00000 102.82226 0.00227
6.77000 92.50000 102.44062 0.00270
6.80000 107.00000 102.06575 0.00234
6.83000 95.25000 101.69711 0.00262
6.86000 107.50000 101.33417 0.00233
6.89000 107.00000 100.97643 0.00234
6.92000 103.75000 100.62342 0.00241
6.95000 95.25000 100.27475 0.00262
6.98000 102.00000 99.93015 0.00245
7.01000 106.50000 99.58913 0.00235
7.04000 95.50000 99.25127 0.00262
7.07000 93.50000 98.91526 0.00267
7.10000 89.75000 98.58142 0.00279
7.13000 101.00000 98.24944 0.00248
7.16000 97.00000 97.91945 0.00258
7.19000 91.75000 97.62013 0.00272
7.22000 96.50000 97.34850 0.00259
7.25000 99.00000 97.09214 0.00253
7.28000 98.25000 96.87462 0.00254
7.31000 91.50000 96.68189 0.00273
7.34000 99.75000 96.37025 0.00251
7.37000 93.50000 96.05683 0.00267
7.40000 95.00000 95.74601 0.00263
7.43000 100.50000 95.42992 0.00249
7.46000 90.00000 95.11306 0.00278
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7.52000 94.75000 94.47837 0.00264
7.55000 90.00000 94.16044 0.00278
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7.61000 97.25000 93.52326 0.00257
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7.67000 93.75000 92.88443 0.00267
7.70000 96.00000 92.56451 0.00260
7.73000 98.75000 92.25344 0.00253
7.76000 91.50000 91.98092 0.00273
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7.82000 89.75000 91.48686 0.00279
7.85000 93.75000 91.31307 0.00267
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7.91000 84.75000 90.74960 0.00295
7.94000 95.25000 90.44631 0.00262
7.97000 91.00000 90.14504 0.00275
8.00000 88.75000 89.84617 0.00282
8.03000 93.25000 89.55011 0.00268
8.06000 90.75000 89.25729 0.00275
8.09000 88.00000 88.96820 0.00284
8.12000 83.50000 88.68339 0.00299
8.15000 77.75000 88.40344 0.00322
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8.24000 93.75000 87.59987 0.00267
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8.33000 93.75000 86.86915 0.00267
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8.60000 86.25000 85.48099 0.00290
8.63000 77.75000 85.46098 0.00322
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8.93000 87.75000 91.06887 0.00285
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9.23000 143.75000 146.72623 0.00174
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9.53000 328.75000 268.30816 0.00076
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9.59000 587.25000 530.93969 0.00043
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9.68000 3094.75000 3001.63649 0.00008
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9.74000 4431.25000 4558.54913 0.00006
9.77000 3934.00000 3945.13265 0.00006
9.80000 2638.75000 2423.49280 0.00009
9.83000 1101.75000 1138.39102 0.00023
9.86000 437.50000 537.53245 0.00057
9.89000 327.75000 345.80601 0.00076
9.92000 301.00000 284.19041 0.00083
9.95000 275.25000 245.53149 0.00091
9.98000 213.25000 206.62919 0.00117
10.01000 170.50000 169.82049 0.00147
10.04000 146.50000 140.39078 0.00171
10.07000 119.00000 119.71709 0.00210
10.10000 105.25000 106.16968 0.00238
10.13000 94.75000 97.34119 0.00264
10.16000 101.50000 91.32392 0.00246
10.19000 92.50000 86.94220 0.00270
10.22000 93.50000 83.54886 0.00267
10.25000 80.75000 80.80034 0.00310
10.28000 90.25000 78.51509 0.00277
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10.49000 67.75000 69.01604 0.00369
10.52000 70.50000 68.16778 0.00355
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10.58000 59.75000 66.68373 0.00418
10.61000 65.25000 66.02970 0.00383
10.64000 65.25000 65.42471 0.00383
10.67000 67.50000 64.86297 0.00370
10.70000 67.25000 64.33961 0.00372
10.73000 61.00000 63.85046 0.00410
10.76000 56.25000 63.39196 0.00444
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13.67000 163.25000 164.13121 0.00153
13.70000 265.50000 230.14604 0.00094
13.73000 419.00000 385.95516 0.00060
13.76000 669.50000 655.06713 0.00037
13.79000 928.00000 955.90870 0.00027
13.82000 1064.25000 1108.08907 0.00023
13.85000 955.25000 973.75415 0.00026
13.88000 698.25000 658.07854 0.00036
13.91000 392.75000 380.03725 0.00064
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14.57000 63.00000 65.06806 0.00397
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14.72000 50.50000 53.93540 0.00495
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14.81000 52.50000 51.55014 0.00476
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55.93000 23.40000 23.46130 0.00427
55.96000 21.90000 23.50934 0.00457
55.99000 24.40000 23.44347 0.00410
56.02000 24.20000 23.27506 0.00413
56.05000 22.90000 23.02623 0.00437
56.08000 22.90000 22.72187 0.00437
56.11000 19.80000 22.38481 0.00505
56.14000 21.70000 22.03664 0.00461
56.17000 23.10000 21.69447 0.00433
56.20000 20.10000 21.37224 0.00498
56.23000 18.70000 21.07970 0.00535
56.26000 21.40000 20.82261 0.00467
56.29000 22.10000 20.60403 0.00452
56.32000 19.90000 20.42438 0.00502
56.35000 21.70000 20.28286 0.00461
56.38000 20.80000 20.17835 0.00481
56.41000 20.30000 20.10947 0.00493
56.44000 23.00000 20.07456 0.00435
56.47000 19.50000 20.07148 0.00513
56.50000 20.40000 20.09731 0.00490
56.53000 21.00000 20.14815 0.00476
56.56000 21.10000 20.21906 0.00474
56.59000 20.50000 20.30433 0.00488
56.62000 22.80000 20.39802 0.00439
56.65000 22.10000 20.49485 0.00452
56.68000 21.20000 20.59136 0.00472
56.71000 20.50000 20.68741 0.00488
56.74000 20.70000 20.78731 0.00483
56.77000 21.80000 20.89958 0.00459
56.80000 22.50000 21.03529 0.00444
56.83000 20.80000 21.20564 0.00481
56.86000 21.50000 21.41969 0.00465
56.89000 21.00000 21.68226 0.00476
56.92000 23.10000 21.99479 0.00433
56.95000 23.70000 22.35102 0.00422
56.98000 22.30000 22.73719 0.00448
57.01000 25.60000 23.13850 0.00391
57.04000 21.60000 23.53724 0.00463
57.07000 24.10000 23.91610 0.00415
57.10000 26.20000 24.26208 0.00382
57.13000 24.00000 24.56764 0.00417
57.16000 21.20000 24.83150 0.00472
57.19000 26.80000 25.05881 0.00373
57.22000 25.30000 25.26050 0.00395
57.25000 23.50000 25.45127 0.00426
57.28000 22.70000 25.64594 0.00441
57.31000 23.50000 25.85431 0.00426
57.34000 24.40000 26.07684 0.00410
57.37000 28.00000 26.30334 0.00357
57.40000 24.40000 26.51493 0.00410
57.43000 22.60000 26.69035 0.00442
57.46000 27.90000 26.81534 0.00358
57.49000 25.10000 26.88996 0.00398
57.52000 27.20000 26.92756 0.00368
57.55000 22.30000 26.94601 0.00448
57.58000 24.40000 26.95857 0.00410
57.61000 24.90000 26.96876 0.00402
57.64000 23.90000 26.96864 0.00418
57.67000 24.40000 26.94147 0.00410
57.70000 29.40000 26.86614 0.00340
57.73000 24.70000 26.72495 0.00405
57.76000 25.70000 26.51172 0.00389
57.79000 24.70000 26.23524 0.00405
57.82000 23.80000 25.91437 0.00420
57.85000 25.80000 25.57145 0.00388
57.88000 23.00000 25.22746 0.00435
57.91000 23.70000 24.90069 0.00422
57.94000 25.40000 24.60688 0.00394
57.97000 20.40000 24.35824 0.00490
58.00000 22.80000 24.16308 0.00439
58.03000 24.60000 24.02532 0.00407
58.06000 22.00000 23.94470 0.00455
58.09000 23.40000 23.91765 0.00427
58.12000 23.30000 23.93838 0.00429
58.15000 21.30000 23.99990 0.00469
58.18000 20.60000 24.09489 0.00485
58.21000 25.70000 24.21654 0.00389
58.24000 26.40000 24.35920 0.00379
58.27000 24.60000 24.51845 0.00407
58.30000 24.70000 24.69145 0.00405
58.33000 24.70000 24.87650 0.00405
58.36000 24.50000 25.07155 0.00408
58.39000 24.40000 25.27495 0.00410
58.42000 26.90000 25.48509 0.00372
58.45000 24.70000 25.70028 0.00405
58.48000 28.20000 25.91860 0.00355
58.51000 28.10000 26.13782 0.00356
58.54000 28.00000 26.35520 0.00357
58.57000 25.00000 26.56771 0.00400
58.60000 29.40000 26.77231 0.00340
58.63000 27.50000 26.96510 0.00364
58.66000 25.10000 27.14240 0.00398
58.69000 26.60000 27.30085 0.00376
58.72000 23.60000 27.43766 0.00424
58.75000 23.70000 27.55060 0.00422
58.78000 27.00000 27.63785 0.00370
58.81000 27.20000 27.69773 0.00368
58.84000 27.70000 27.72871 0.00361
58.87000 27.70000 27.72947 0.00361
58.90000 24.70000 27.69908 0.00405
58.93000 25.80000 27.63718 0.00388
58.96000 25.30000 27.54416 0.00395
58.99000 23.20000 27.42126 0.00431
59.02000 25.20000 27.27054 0.00397
59.05000 28.50000 27.09455 0.00351
59.08000 27.70000 26.89570 0.00361
59.11000 26.00000 26.67546 0.00385
59.14000 26.30000 26.43307 0.00380
59.17000 22.80000 26.16465 0.00439
59.20000 26.00000 25.86018 0.00385
59.23000 25.40000 25.50349 0.00394
59.26000 23.50000 25.07072 0.00426
59.29000 23.20000 24.52973 0.00431
59.32000 25.00000 23.84023 0.00400
59.35000 24.60000 22.95613 0.00407
59.38000 23.70000 21.83013 0.00422
59.41000 24.10000 20.42239 0.00415
59.44000 25.20000 18.70855 0.00397
59.47000 10.20000 16.68322 0.00980


_reflns_number_total             192
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              -5
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 H1 0.85000(4)
O1 C6 1.25400(4)
O2 C6 1.27900(4)
C1 C2 1.54500(4)
C2 C3 1.38500(4)
C2 C8 1.38500(4)
C4 H4 0.99800(4)
C4 C3 1.38300(4)
C4 C5 1.38700(4)
C3 H3 0.99800(4)
C3 C4 1.38300(4)
C3 C2 1.38500(4)
C5 C7 1.38400(4)
C5 C4 1.38700(4)
C5 C6 1.48500(4)
C8 H8 0.99800(4)
C8 C7 1.38623(4)
C7 H7 0.99800(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C3 C2 C1 120.0(2)
C4 C3 C2 120.0(2)
C5 C4 C3 120.0(2)
C6 C5 C4 120.0(2)
C7 C5 C4 120.0(2)
C8 C2 C3 120.0(2)
O1 C6 C5 118.0(2)
O2 C6 C5 120.0(2)
H8 C8 C2 120.0(2)
H7 C7 C5 120.0(2)
H3 C3 C2 120.0(2)
H4 C4 C5 120.0(2)
H1 O1 C6 120.0(2)
####################################################################### 
# 
# 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_TCF1_closed
_database_code_depnum_ccdc_archive 'CCDC 1819737'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
#=============================================================================


# 5. CHEMICAL DATA
_chemical_name_systematic        
;
?
;
_chemical_name_common            TCF1_closed
_chemical_formula_moiety         'C29 H20 O8'
_chemical_formula_weight         492.42
_chemical_formula_sum            'C29 H20 O8'
#==============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-4
_symmetry_space_group_name_Hall  I-4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z '
2 '-y, x, -z '
3 'y, -x, -z '
4 '-x, -y, z '
5 'x+1/2, y+1/2, z+1/2 '
6 '-y+1/2, x+1/2, -z+1/2 '
7 'y+1/2, -x+1/2, -z+1/2 '
8 '-x+1/2, -y+1/2, z+1/2 '
_cell_length_a                   12.533(3)
_cell_length_b                   12.533(3)
_cell_length_c                   7.5298(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1182.8(5)
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    1.3826
_cell_measurement_temperature    295
_cell_measurement_pressure       ?
_cell_measurement_wavelength     1.54056
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_pd_spec_mounting                
;
packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_char_particle_morphology     plate-like
_pd_char_colour                  white
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             295
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   ?
#=======================================================================

# 7. EXPERIMENTAL DATA
_pd_instr_location               
;
?
;
_diffrn_ambient_temperature      295
_diffrn_source                   sealed_X-ray_tube
_diffrn_source_target            Cu
_diffrn_radiation_type           Cu_Ka
_diffrn_radiation_wavelength     1.540562
_diffrn_measurement_device_type  ThermoScientific_ARM_XTRA
_diffrn_detector                 ?
_pd_meas_scan_method             step
_pd_meas_number_of_points        4333.33333
_pd_meas_2theta_range_min        5
_pd_meas_2theta_range_max        70
_pd_meas_2theta_range_inc        0.015
_computing_data_collection       ?
_computing_cell_refinement       TOPAS-Academic_V6_(Coelho_Software_2016)
_computing_structure_solution    TOPAS-Academic_V6_(Coelho_Software_2016)
_computing_structure_refinement  TOPAS-Academic_V6_(Coelho_Software_2016)
#==============================================================================

# 8. REFINEMENT DATA
_pd_proc_ls_special_details      
;
?
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_background_function  Chebychev_polynomial
_pd_proc_ls_prof_R_factor        4.90
_pd_proc_ls_prof_wR_factor       3.80
_pd_proc_ls_prof_wR_expected     44.924
_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_inc        0.015
_pd_proc_info_excluded_regions   ?
loop_
_pd_proc_wavelength
1.540562
1.544390
_pd_block_diffractogram_id       
;
2017-10-10|H4MTB_closed|P.P.Mazzeo|ThermoScientific_ARM_XTRA
;
_refine_ls_number_parameters     44
_refine_ls_shift/su_max          0
_refine_ls_goodness_of_fit_all   0.145
_refine_ls_R_I_factor            0.9026728
_refine_ls_hydrogen_treatment    refall
#==============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 2 1 0.5 0.25 1 12.29358
C2 C 8 0.9001(4) 0.5003(11) 0.3709(9) 1 9.727482
C3 C 8 0.8949(10) 0.5727(16) 0.5127(9) 1 12.18304
C8 C 8 0.8268(9) 0.4160(17) 0.361(2) 1 13.03577
H3 H 8 0.9467(13) 0.6329(14) 0.5205(16) 1 15.64924
C4 C 8 0.8167(13) 0.561(3) 0.6444(14) 1 10.93552
C7 C 8 0.7486(13) 0.404(3) 0.493(3) 1 13.12263
H8 H 8 0.8299(12) 0.3641(15) 0.261(3) 1 16.73502
H4 H 8 0.8145(18) 0.613(3) 0.7441(16) 1 18.38522
C5 C 8 0.7427(14) 0.476(3) 0.636(3) 1 10.49336
H7 H 8 0.6973(18) 0.343(3) 0.483(4) 1 12.58572
C6 C 8 0.6599(19) 0.464(4) 0.776(3) 1 13.84113
O1 O 8 0.605(2) 0.378(4) 0.777(5) 1 10.87236
O2 O 8 0.656(2) 0.529(5) 0.903(3) 1 12.58572
H1 H 8 0.574(3) 0.371(5) 0.877(5) 1 12.58572
loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
5.00000 126.72000 134.65849 0.00044
5.02000 127.50000 133.32314 0.00044
5.04000 127.00000 132.03057 0.00044
5.06000 126.44000 130.77929 0.00044
5.08000 129.33000 129.56787 0.00043
5.10000 124.06000 128.39489 0.00045
5.12000 125.78000 127.25902 0.00044
5.14000 125.11000 126.15893 0.00044
5.16000 119.28000 125.09333 0.00047
5.18000 118.89000 124.06099 0.00047
5.20000 124.78000 123.06071 0.00045
5.22000 119.94000 122.09132 0.00046
5.24000 123.39000 121.15168 0.00045
5.26000 120.06000 120.24071 0.00046
5.28000 120.83000 119.35732 0.00046
5.30000 119.94000 118.50049 0.00046
5.32000 118.56000 117.66923 0.00047
5.34000 117.22000 116.86256 0.00047
5.36000 120.50000 116.07955 0.00046
5.38000 119.56000 115.31929 0.00046
5.40000 121.61000 114.58090 0.00046
5.42000 114.50000 113.86352 0.00049
5.44000 117.11000 113.16634 0.00047
5.46000 113.72000 112.48856 0.00049
5.48000 114.61000 111.82940 0.00048
5.50000 113.06000 111.18812 0.00049
5.52000 111.61000 110.56401 0.00050
5.54000 112.17000 109.95637 0.00050
5.56000 112.50000 109.36451 0.00049
5.58000 111.67000 108.78780 0.00050
5.60000 107.94000 108.22560 0.00051
5.62000 112.17000 107.67732 0.00050
5.64000 113.50000 107.14235 0.00049
5.66000 110.33000 106.62015 0.00050
5.68000 109.72000 106.11016 0.00051
5.70000 112.83000 105.61187 0.00049
5.72000 105.17000 105.12476 0.00053
5.74000 105.00000 104.64834 0.00053
5.76000 105.89000 104.18216 0.00052
5.78000 104.33000 103.72575 0.00053
5.80000 100.94000 103.27868 0.00055
5.82000 104.50000 102.84053 0.00053
5.84000 107.61000 102.41090 0.00052
5.86000 100.61000 101.98940 0.00055
5.88000 104.11000 101.57566 0.00053
5.90000 103.33000 101.16932 0.00054
5.92000 101.61000 100.77003 0.00055
5.94000 100.83000 100.37748 0.00055
5.96000 104.44000 99.99133 0.00053
5.98000 102.89000 99.61129 0.00054
6.00000 105.33000 99.23706 0.00053
6.02000 96.72000 98.86837 0.00057
6.04000 99.22000 98.50496 0.00056
6.06000 98.06000 98.14655 0.00057
6.08000 101.11000 97.79292 0.00055
6.10000 95.44000 97.44382 0.00058
6.12000 93.78000 97.09904 0.00059
6.14000 96.56000 96.75836 0.00058
6.16000 97.67000 96.42158 0.00057
6.18000 99.00000 96.08850 0.00056
6.20000 98.22000 95.75893 0.00057
6.22000 99.56000 95.43272 0.00056
6.24000 94.78000 95.10967 0.00059
6.26000 93.94000 94.78965 0.00059
6.28000 96.28000 94.47249 0.00058
6.30000 98.78000 94.15805 0.00056
6.32000 94.44000 93.84621 0.00059
6.34000 93.44000 93.53682 0.00059
6.36000 93.39000 93.22978 0.00059
6.38000 90.44000 92.92496 0.00061
6.40000 97.44000 92.62227 0.00057
6.42000 90.17000 92.32160 0.00062
6.44000 92.28000 92.02285 0.00060
6.46000 89.00000 91.72594 0.00062
6.48000 88.78000 91.43079 0.00063
6.50000 89.00000 91.13731 0.00062
6.52000 90.44000 90.84545 0.00061
6.54000 92.06000 90.55514 0.00060
6.56000 84.22000 90.26635 0.00066
6.58000 88.61000 89.97908 0.00063
6.60000 89.33000 89.69312 0.00062
6.62000 88.67000 89.40817 0.00063
6.64000 87.67000 89.12445 0.00063
6.66000 87.67000 88.84194 0.00063
6.68000 87.06000 88.56073 0.00064
6.70000 86.72000 88.28085 0.00064
6.72000 86.44000 88.00230 0.00064
6.74000 80.06000 87.72512 0.00069
6.76000 84.28000 87.44931 0.00066
6.78000 84.44000 87.17489 0.00066
6.80000 83.83000 86.90200 0.00066
6.82000 86.22000 86.63069 0.00064
6.84000 84.50000 86.36110 0.00066
6.86000 84.72000 86.09372 0.00066
6.88000 86.17000 85.82901 0.00064
6.90000 79.56000 85.56790 0.00070
6.92000 82.56000 85.31392 0.00067
6.94000 84.50000 85.05520 0.00066
6.96000 85.67000 84.78832 0.00065
6.98000 85.78000 84.52203 0.00065
7.00000 81.44000 84.25668 0.00068
7.02000 84.61000 83.99224 0.00066
7.04000 79.94000 83.72874 0.00069
7.06000 77.83000 83.46617 0.00071
7.08000 82.39000 83.20455 0.00067
7.10000 81.28000 82.94388 0.00068
7.12000 81.94000 82.68417 0.00068
7.14000 85.94000 82.42544 0.00065
7.16000 80.28000 82.16769 0.00069
7.18000 80.39000 81.91093 0.00069
7.20000 80.94000 81.65519 0.00069
7.22000 81.50000 81.40048 0.00068
7.24000 81.11000 81.14680 0.00068
7.26000 82.17000 80.89419 0.00068
7.28000 80.78000 80.64264 0.00069
7.30000 81.67000 80.39219 0.00068
7.32000 79.00000 80.14284 0.00070
7.34000 76.94000 79.89462 0.00072
7.36000 75.61000 79.64754 0.00073
7.38000 78.39000 79.40162 0.00071
7.40000 77.28000 79.15688 0.00072
7.42000 75.00000 78.91334 0.00074
7.44000 77.83000 78.67102 0.00071
7.46000 76.72000 78.42994 0.00072
7.48000 79.11000 78.19012 0.00070
7.50000 72.28000 77.95157 0.00077
7.52000 75.28000 77.71432 0.00074
7.54000 71.00000 77.47838 0.00078
7.56000 74.83000 77.24378 0.00074
7.58000 71.78000 77.01054 0.00077
7.60000 73.67000 76.77867 0.00075
7.62000 74.56000 76.54820 0.00075
7.64000 79.11000 76.31913 0.00070
7.66000 77.00000 76.09151 0.00072
7.68000 71.78000 75.86533 0.00077
7.70000 75.11000 75.64062 0.00074
7.72000 74.00000 75.41741 0.00075
7.74000 73.39000 75.19571 0.00076
7.76000 76.22000 74.97554 0.00073
7.78000 74.50000 74.75692 0.00075
7.80000 77.17000 74.53987 0.00072
7.82000 71.33000 74.32440 0.00078
7.84000 75.72000 74.11055 0.00073
7.86000 73.39000 73.89832 0.00076
7.88000 74.17000 73.68773 0.00075
7.90000 69.83000 73.47882 0.00080
7.92000 73.33000 73.27160 0.00076
7.94000 71.50000 73.06612 0.00078
7.96000 71.78000 72.86246 0.00077
7.98000 72.22000 72.66048 0.00077
8.00000 71.00000 72.45993 0.00078
8.02000 73.83000 72.26112 0.00075
8.04000 70.11000 72.06406 0.00079
8.06000 70.83000 71.86880 0.00078
8.08000 70.28000 71.67548 0.00079
8.10000 70.78000 71.48417 0.00078
8.12000 74.22000 71.29493 0.00075
8.14000 73.94000 71.10782 0.00075
8.16000 74.00000 70.92287 0.00075
8.18000 69.56000 70.74022 0.00080
8.20000 72.17000 70.55995 0.00077
8.22000 69.61000 70.38217 0.00080
8.24000 67.72000 70.20723 0.00082
8.26000 67.06000 70.03544 0.00083
8.28000 69.56000 69.86741 0.00080
8.30000 68.61000 69.70527 0.00081
8.32000 67.56000 69.55019 0.00082
8.34000 68.78000 69.38697 0.00081
8.36000 67.00000 69.22021 0.00083
8.38000 68.17000 69.05541 0.00081
8.40000 68.61000 68.89261 0.00081
8.42000 69.61000 68.73181 0.00080
8.44000 67.83000 68.57306 0.00082
8.46000 71.00000 68.41636 0.00078
8.48000 67.50000 68.26169 0.00082
8.50000 70.83000 68.10913 0.00078
8.52000 67.67000 67.95868 0.00082
8.54000 68.78000 67.81031 0.00081
8.56000 67.83000 67.66412 0.00082
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62.86000 21.22000 20.90315 0.00262
62.88000 19.89000 20.85076 0.00279
62.90000 20.33000 20.79938 0.00273
62.92000 20.28000 20.74882 0.00274
62.94000 20.11000 20.69879 0.00276
62.96000 22.11000 20.64891 0.00251
62.98000 20.83000 20.59908 0.00267
63.00000 19.83000 20.54908 0.00280
63.02000 20.83000 20.49878 0.00267
63.04000 21.89000 20.44837 0.00254
63.06000 20.61000 20.39790 0.00270
63.08000 21.83000 20.34748 0.00254
63.10000 19.33000 20.29742 0.00287
63.12000 19.33000 20.24786 0.00287
63.14000 17.94000 20.19890 0.00310
63.16000 21.11000 20.15078 0.00263
63.18000 18.83000 20.10357 0.00295
63.20000 18.78000 20.05735 0.00296
63.22000 20.00000 20.01228 0.00278
63.24000 19.78000 19.96843 0.00281
63.26000 19.78000 19.92586 0.00281
63.28000 19.56000 19.88471 0.00284
63.30000 20.39000 19.84498 0.00272
63.32000 19.61000 19.80694 0.00283
63.34000 21.61000 19.77089 0.00257
63.36000 22.00000 19.73677 0.00253
63.38000 18.56000 19.70464 0.00299
63.40000 18.61000 19.67483 0.00299
63.42000 20.28000 19.64739 0.00274
63.44000 19.44000 19.62243 0.00286
63.46000 16.33000 19.60041 0.00340
63.48000 21.89000 19.58137 0.00254
63.50000 19.33000 19.56548 0.00287
63.52000 18.44000 19.55336 0.00301
63.54000 19.72000 19.54508 0.00282
63.56000 19.00000 19.54081 0.00292
63.58000 18.44000 19.54142 0.00301
63.60000 18.78000 19.54692 0.00296
63.62000 20.83000 19.55750 0.00267
63.64000 19.22000 19.57420 0.00289
63.66000 20.50000 19.59691 0.00271
63.68000 21.17000 19.62573 0.00262
63.70000 19.72000 19.66188 0.00282
63.72000 20.00000 19.70492 0.00278
63.74000 17.72000 19.75467 0.00313
63.76000 18.44000 19.81177 0.00301
63.78000 19.56000 19.87522 0.00284
63.80000 20.61000 19.94407 0.00270
63.82000 19.56000 20.01738 0.00284
63.84000 18.61000 20.09293 0.00299
63.86000 19.78000 20.16838 0.00281
63.88000 18.44000 20.23992 0.00301
63.90000 21.72000 20.30438 0.00256
63.92000 21.39000 20.35889 0.00260
63.94000 20.00000 20.39807 0.00278
63.96000 20.17000 20.42082 0.00275
63.98000 21.11000 20.42679 0.00263
64.00000 22.94000 20.41351 0.00242
64.02000 20.11000 20.38383 0.00276
64.04000 21.11000 20.34026 0.00263
64.06000 20.00000 20.28379 0.00278
64.08000 20.61000 20.21786 0.00270
64.10000 19.44000 20.14484 0.00286
64.12000 21.06000 20.06642 0.00264
64.14000 19.94000 19.98460 0.00279
64.16000 20.11000 19.90080 0.00276
64.18000 21.17000 19.81651 0.00262
64.20000 18.50000 19.73255 0.00300
64.22000 20.94000 19.65053 0.00265
64.24000 19.94000 19.57240 0.00279
64.26000 20.00000 19.49827 0.00278
64.28000 19.83000 19.42873 0.00280
64.30000 20.89000 19.36481 0.00266
64.32000 20.72000 19.30641 0.00268
64.34000 18.89000 19.25357 0.00294
64.36000 20.61000 19.20661 0.00270
64.38000 18.39000 19.16481 0.00302
64.40000 20.83000 19.12750 0.00267
64.42000 17.94000 19.09429 0.00310
64.44000 19.67000 19.06426 0.00282
64.46000 20.28000 19.03642 0.00274
64.48000 19.78000 19.01046 0.00281
64.50000 19.50000 18.98605 0.00285
64.52000 19.28000 18.96279 0.00288
64.54000 18.61000 18.94121 0.00299
64.56000 18.83000 18.92159 0.00295
64.58000 20.89000 18.90416 0.00266
64.60000 21.61000 18.88959 0.00257
64.62000 18.94000 18.87792 0.00293
64.64000 18.56000 18.86915 0.00299
64.66000 18.94000 18.86323 0.00293
64.68000 21.56000 18.85955 0.00258
64.70000 19.89000 18.85728 0.00279
64.72000 21.39000 18.85542 0.00260
64.74000 20.61000 18.85276 0.00270
64.76000 21.06000 18.84797 0.00264
64.78000 21.72000 18.83996 0.00256
64.80000 20.67000 18.82794 0.00269
64.82000 18.00000 18.81062 0.00309
64.84000 18.78000 18.78783 0.00296
64.86000 20.72000 18.76040 0.00268
64.88000 18.72000 18.72844 0.00297
64.90000 20.28000 18.69289 0.00274
64.92000 19.72000 18.65506 0.00282
64.94000 21.78000 18.61555 0.00255
64.96000 20.22000 18.57509 0.00275
64.98000 19.06000 18.53437 0.00292
65.00000 19.00000 18.49368 0.00292
65.02000 20.00000 18.45328 0.00278
65.04000 19.61000 18.41341 0.00283
65.06000 19.11000 18.37421 0.00291
65.08000 19.56000 18.33587 0.00284
65.10000 17.83000 18.29855 0.00312
65.12000 17.39000 18.26245 0.00319
65.14000 19.89000 18.22777 0.00279
65.16000 19.94000 18.19461 0.00279
65.18000 19.00000 18.16337 0.00292
65.20000 19.06000 18.13407 0.00292
65.22000 18.56000 18.10667 0.00299
65.24000 18.33000 18.08133 0.00303
65.26000 17.44000 18.05802 0.00318
65.28000 17.94000 18.03659 0.00310
65.30000 17.61000 18.01716 0.00315
65.32000 18.56000 17.99962 0.00299
65.34000 17.78000 17.98381 0.00312
65.36000 16.94000 17.96983 0.00328
65.38000 18.61000 17.95756 0.00299
65.40000 17.28000 17.94688 0.00322
65.42000 17.94000 17.93789 0.00310
65.44000 18.39000 17.93047 0.00302
65.46000 16.11000 17.92455 0.00345
65.48000 18.33000 17.92021 0.00303
65.50000 17.72000 17.91737 0.00313
65.52000 19.78000 17.91598 0.00281
65.54000 18.44000 17.91613 0.00301
65.56000 19.28000 17.91776 0.00288
65.58000 18.06000 17.92084 0.00308
65.60000 17.78000 17.92544 0.00312
65.62000 17.67000 17.93152 0.00314
65.64000 18.22000 17.93903 0.00305
65.66000 17.39000 17.94799 0.00319
65.68000 16.56000 17.95835 0.00336
65.70000 15.94000 17.97000 0.00348
65.72000 18.50000 17.98279 0.00300
65.74000 17.83000 17.99663 0.00312
65.76000 19.06000 18.01123 0.00292
65.78000 16.17000 18.02607 0.00344
65.80000 17.17000 18.04124 0.00324
65.82000 15.61000 18.05692 0.00356
65.84000 18.89000 18.07230 0.00294
65.86000 20.11000 18.08762 0.00276
65.88000 17.78000 18.10273 0.00312
65.90000 16.72000 18.11737 0.00332
65.92000 16.89000 18.13192 0.00329
65.94000 17.22000 18.14637 0.00323
65.96000 18.89000 18.16056 0.00294
65.98000 18.72000 18.17473 0.00297
66.00000 19.06000 18.18886 0.00292
66.02000 17.83000 18.20294 0.00312
66.04000 19.44000 18.21725 0.00286
66.06000 20.72000 18.23193 0.00268
66.08000 19.00000 18.24726 0.00292
66.10000 18.28000 18.26387 0.00304
66.12000 18.61000 18.28187 0.00299
66.14000 18.44000 18.30162 0.00301
66.16000 16.67000 18.32381 0.00333
66.18000 18.22000 18.34809 0.00305
66.20000 19.06000 18.37459 0.00292
66.22000 16.33000 18.40335 0.00340
66.24000 17.11000 18.43354 0.00325
66.26000 17.56000 18.46461 0.00316
66.28000 18.00000 18.49541 0.00309
66.30000 17.28000 18.52466 0.00322
66.32000 16.61000 18.55104 0.00334
66.34000 19.06000 18.57254 0.00292
66.36000 16.22000 18.58832 0.00342
66.38000 17.67000 18.59717 0.00314
66.40000 18.72000 18.59777 0.00297
66.42000 18.94000 18.59099 0.00293
66.44000 18.39000 18.57662 0.00302
66.46000 17.33000 18.55558 0.00320
66.48000 18.28000 18.52969 0.00304
66.50000 18.17000 18.49966 0.00306
66.52000 18.00000 18.46701 0.00309
66.54000 17.17000 18.43293 0.00324
66.56000 18.89000 18.39804 0.00294
66.58000 15.67000 18.36337 0.00355
66.60000 16.89000 18.32937 0.00329
66.62000 15.89000 18.29647 0.00350
66.64000 17.06000 18.26534 0.00326
66.66000 16.11000 18.23610 0.00345
66.68000 17.22000 18.20913 0.00323
66.70000 18.61000 18.18479 0.00299
66.72000 19.39000 18.16293 0.00287
66.74000 18.28000 18.14367 0.00304
66.76000 19.00000 18.12696 0.00292
66.78000 20.06000 18.11247 0.00277
66.80000 16.78000 18.09990 0.00331
66.82000 17.28000 18.08873 0.00322
66.84000 17.50000 18.07839 0.00317
66.86000 19.06000 18.06831 0.00292
66.88000 17.67000 18.05746 0.00314
66.90000 18.83000 18.04520 0.00295
66.92000 18.22000 18.03083 0.00305
66.94000 16.83000 18.01283 0.00330
66.96000 15.89000 17.99090 0.00350
66.98000 18.17000 17.96482 0.00306
67.00000 16.56000 17.93356 0.00336
67.02000 18.56000 17.89776 0.00299
67.04000 16.72000 17.85814 0.00332
67.06000 18.00000 17.81467 0.00309
67.08000 17.00000 17.76849 0.00327
67.10000 18.94000 17.72047 0.00293
67.12000 19.00000 17.67089 0.00292
67.14000 17.44000 17.62066 0.00318
67.16000 16.72000 17.57031 0.00332
67.18000 18.50000 17.51997 0.00300
67.20000 16.39000 17.47007 0.00339
67.22000 16.61000 17.42089 0.00334
67.24000 18.72000 17.37259 0.00297
67.26000 18.17000 17.32548 0.00306
67.28000 18.61000 17.27972 0.00299
67.30000 17.89000 17.23549 0.00311
67.32000 16.56000 17.19301 0.00336
67.34000 19.22000 17.15233 0.00289
67.36000 17.17000 17.11368 0.00324
67.38000 16.39000 17.07721 0.00339
67.40000 16.56000 17.04286 0.00336
67.42000 16.78000 17.01070 0.00331
67.44000 16.56000 16.98087 0.00336
67.46000 18.94000 16.95331 0.00293
67.48000 15.94000 16.92803 0.00348
67.50000 15.22000 16.90515 0.00365
67.52000 18.06000 16.88463 0.00308
67.54000 18.22000 16.86643 0.00305
67.56000 16.11000 16.85067 0.00345
67.58000 16.61000 16.83731 0.00334
67.60000 15.44000 16.82622 0.00360
67.62000 15.39000 16.81747 0.00361
67.64000 16.94000 16.81111 0.00328
67.66000 16.22000 16.80688 0.00342
67.68000 17.50000 16.80468 0.00317
67.70000 15.17000 16.80436 0.00366
67.72000 15.83000 16.80556 0.00351
67.74000 19.78000 16.80798 0.00281
67.76000 18.00000 16.81118 0.00309
67.78000 17.06000 16.81472 0.00326
67.80000 17.00000 16.81815 0.00327
67.82000 16.89000 16.82069 0.00329
67.84000 16.06000 16.82203 0.00346
67.86000 17.22000 16.82168 0.00323
67.88000 16.94000 16.81876 0.00328
67.90000 17.28000 16.81416 0.00322
67.92000 15.33000 16.80770 0.00362
67.94000 18.61000 16.79905 0.00299
67.96000 16.72000 16.78925 0.00332
67.98000 18.50000 16.77879 0.00300
68.00000 16.83000 16.76774 0.00330
68.02000 16.50000 16.75697 0.00337
68.04000 16.22000 16.74712 0.00342
68.06000 17.06000 16.73819 0.00326
68.08000 17.39000 16.73059 0.00319
68.10000 17.28000 16.72445 0.00322
68.12000 18.56000 16.71974 0.00299
68.14000 16.83000 16.71647 0.00330
68.16000 17.33000 16.71456 0.00320
68.18000 17.67000 16.71389 0.00314
68.20000 16.94000 16.71407 0.00328
68.22000 16.61000 16.71493 0.00334
68.24000 18.22000 16.71643 0.00305
68.26000 18.06000 16.71800 0.00308
68.28000 16.44000 16.71977 0.00338
68.30000 18.94000 16.72195 0.00293
68.32000 15.17000 16.72429 0.00366
68.34000 16.78000 16.72740 0.00331
68.36000 17.06000 16.73164 0.00326
68.38000 15.94000 16.73691 0.00348
68.40000 16.89000 16.74369 0.00329
68.42000 16.89000 16.75226 0.00329
68.44000 17.72000 16.76249 0.00313
68.46000 17.17000 16.77453 0.00324
68.48000 17.17000 16.78841 0.00324
68.50000 17.89000 16.80393 0.00311
68.52000 17.56000 16.82094 0.00316
68.54000 16.17000 16.83940 0.00344
68.56000 18.11000 16.85916 0.00307
68.58000 17.17000 16.87999 0.00324
68.60000 17.94000 16.90197 0.00310
68.62000 18.78000 16.92515 0.00296
68.64000 18.00000 16.94945 0.00309
68.66000 17.44000 16.97505 0.00318
68.68000 17.67000 17.00211 0.00314
68.70000 17.67000 17.03061 0.00314
68.72000 16.44000 17.06062 0.00338
68.74000 16.17000 17.09213 0.00344
68.76000 17.44000 17.12507 0.00318
68.78000 18.06000 17.15921 0.00308
68.80000 17.28000 17.19445 0.00322
68.82000 15.33000 17.23071 0.00362
68.84000 17.56000 17.26772 0.00316
68.86000 18.06000 17.30545 0.00308
68.88000 18.33000 17.34407 0.00303
68.90000 17.33000 17.38346 0.00320
68.92000 17.61000 17.42379 0.00315
68.94000 17.44000 17.46539 0.00318
68.96000 17.33000 17.50827 0.00320
68.98000 17.89000 17.55256 0.00311
69.00000 18.17000 17.59858 0.00306
69.02000 19.00000 17.64628 0.00292
69.04000 16.22000 17.69563 0.00342
69.06000 17.94000 17.74687 0.00310
69.08000 16.17000 17.79985 0.00344
69.10000 17.67000 17.85440 0.00314
69.12000 17.56000 17.91072 0.00316
69.14000 17.78000 17.96861 0.00312
69.16000 18.06000 18.02781 0.00308
69.18000 19.56000 18.08873 0.00284
69.20000 18.78000 18.15119 0.00296
69.22000 18.94000 18.21496 0.00293
69.24000 18.28000 18.28069 0.00304
69.26000 16.67000 18.34830 0.00333
69.28000 19.39000 18.41766 0.00287
69.30000 20.50000 18.48956 0.00271
69.32000 16.83000 18.56382 0.00330
69.34000 19.22000 18.64023 0.00289
69.36000 17.89000 18.71937 0.00311
69.38000 18.06000 18.80076 0.00308
69.40000 17.06000 18.88383 0.00326
69.42000 17.94000 18.96852 0.00310
69.44000 17.50000 19.05390 0.00317
69.46000 18.06000 19.13892 0.00308
69.48000 19.00000 19.22225 0.00292
69.50000 17.33000 19.30228 0.00320
69.52000 18.83000 19.37720 0.00295
69.54000 17.61000 19.44462 0.00315
69.56000 19.50000 19.50281 0.00285
69.58000 19.33000 19.55024 0.00287
69.60000 18.94000 19.58404 0.00293
69.62000 18.89000 19.60360 0.00294
69.64000 18.39000 19.60817 0.00302
69.66000 17.72000 19.59554 0.00313
69.68000 19.56000 19.56576 0.00284
69.70000 19.50000 19.51891 0.00285
69.72000 18.44000 19.45347 0.00301
69.74000 20.28000 19.36932 0.00274
69.76000 19.33000 19.26735 0.00287
69.78000 20.39000 19.14700 0.00272
69.80000 17.89000 19.00861 0.00311
69.82000 18.44000 18.85383 0.00301
69.84000 19.56000 18.68304 0.00284
69.86000 19.39000 18.49693 0.00287
69.88000 19.11000 18.29682 0.00291
69.90000 19.44000 18.08320 0.00286
69.92000 18.33000 17.85636 0.00303
69.94000 17.83000 17.61675 0.00312
69.96000 17.78000 17.36455 0.00312
69.98000 18.11000 17.09958 0.00307
70.00000 18.67000 16.82165 0.00298


_reflns_number_total             149
_reflns_limit_h_min              0
_reflns_limit_h_max              9
_reflns_limit_k_min              -6
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              5

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C2 C1 1.54855(7)
C3 C2 1.40235(8)
C8 C2 1.40271(4)
H3 C3 0.99800(0)
C4 C3 1.40198(1)
C7 C8 1.40129(3)
H8 C8 0.99800(0)
H4 C4 0.99800(0)
C5 C4 1.41006(8)
H7 C7 0.99800(0)
C6 C5 1.48701(6)
O1 C6 1.27639(9)
O2 C6 1.26017(2)
H1 O1 0.85000(0)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C3 C2 C1 119.12(3)
C8 C2 C1 119.80(8)
H3 C3 C2 120.30(7)
C4 C3 C2 120.17(5)
C7 C8 C2 120.16(1)
H8 C8 C2 120.32(9)
H4 C4 C3 118.82(7)
C5 C4 C3 120.43(7)
H7 C7 C8 118.82(3)
C6 C5 C4 120.33(9)
O1 C6 C5 118.00(0)
O2 C6 C5 120.04(9)
H1 O1 C6 110.00(0)
####################################################################### 
# 
# 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_TCF-1_guest
_database_code_depnum_ccdc_archive 'CCDC 1819779'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 O8'
_chemical_formula_sum            'C29 H20 O8'
_chemical_formula_weight         496.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

_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'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -z-1/2'

_cell_length_a                   13.2038(4)
_cell_length_b                   13.2038(4)
_cell_length_c                   8.0331(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1400.49(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14187
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      32.91

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.41(Rigaku Oxfors diffraction, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Elettra synchrotron'
_diffrn_measurement_device_type  
'Huber 4-circles K goniometer, PIlatus 2M detector'
_diffrn_measurement_method       'rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17397
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         25.970
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1440
_reflns_number_gt                1387
_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       'Elettra XRD1 data collection SW'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    ShelxT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1200P)²+0.6097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.045(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1440
_refine_ls_number_parameters     88
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1815
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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_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
O1 O 0.54075(11) 0.43266(13) -0.32569(18) 0.0563(5) Uani 1 1 d D . . . .
O2 O 0.40095(12) 0.52300(12) -0.37011(17) 0.0558(5) Uani 1 1 d . . . . .
H2 H 0.4342 0.5416 -0.4507 0.084 Uiso 0.5 1 calc R U P . .
C1 C 0.2500 0.2500 0.2500 0.0271(6) Uani 1 4 d S T P . .
C2 C 0.31124(12) 0.31714(11) 0.12913(15) 0.0287(4) Uani 1 1 d . . . . .
C4 C 0.30744(13) 0.44204(13) -0.09109(19) 0.0369(5) Uani 1 1 d . . . . .
H4 H 0.2727 0.4916 -0.1502 0.044 Uiso 1 1 calc R U . . .
C3 C 0.26003(12) 0.39086(12) 0.03790(16) 0.0336(4) Uani 1 1 d . . . . .
H3 H 0.1931 0.4060 0.0639 0.040 Uiso 1 1 calc R U . . .
C5 C 0.40700(13) 0.41898(13) -0.13169(17) 0.0360(5) Uani 1 1 d . . . . .
C8 C 0.41165(12) 0.29753(13) 0.09120(18) 0.0355(4) Uani 1 1 d . . . . .
H8 H 0.4474 0.2500 0.1532 0.043 Uiso 1 1 calc R U . . .
C6 C 0.45251(14) 0.46240(14) -0.2846(2) 0.0400(5) Uani 1 1 d D . . . .
C7 C 0.45968(13) 0.34828(14) -0.03898(19) 0.0399(5) Uani 1 1 d . . . . .
H7 H 0.5271 0.3346 -0.0634 0.048 Uiso 1 1 calc R U . . .
H1 H 0.561(3) 0.465(3) -0.411(4) 0.060 Uiso 0.5 1 d D U 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
O1 C6 1.273(2) . ?
O1 H1 0.847(19) . ?
O2 C6 1.255(2) . ?
O2 H2 0.8200 . ?
C1 C2 1.5436(14) 3 ?
C1 C2 1.5436(14) 6_566 ?
C1 C2 1.5436(14) 8_656 ?
C1 C2 1.5436(14) . ?
C2 C8 1.385(2) . ?
C2 C3 1.394(2) . ?
C4 C3 1.386(2) . ?
C4 C5 1.388(2) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C5 C7 1.382(2) . ?
C5 C6 1.483(2) . ?
C8 C7 1.395(2) . ?
C8 H8 0.9300 . ?
C7 H7 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
C6 O1 H1 110(3) . . ?
C6 O2 H2 109.5 . . ?
C2 C1 C2 113.31(5) 3 6_566 ?
C2 C1 C2 113.31(5) 3 8_656 ?
C2 C1 C2 102.04(10) 6_566 8_656 ?
C2 C1 C2 102.04(10) 3 . ?
C2 C1 C2 113.31(5) 6_566 . ?
C2 C1 C2 113.31(5) 8_656 . ?
C8 C2 C3 118.66(13) . . ?
C8 C2 C1 122.18(12) . . ?
C3 C2 C1 118.54(12) . . ?
C3 C4 C5 119.75(15) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C3 C2 120.96(15) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C7 C5 C4 119.88(14) . . ?
C7 C5 C6 120.24(16) . . ?
C4 C5 C6 119.57(15) . . ?
C2 C8 C7 120.69(15) . . ?
C2 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
O2 C6 O1 123.46(16) . . ?
O2 C6 C5 118.68(17) . . ?
O1 C6 C5 117.79(16) . . ?
C5 C7 C8 119.99(15) . . ?
C5 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.066




####################################################################### 
# 
# 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_TCF-1_Xe
_database_code_depnum_ccdc_archive 'CCDC 1819781'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 O8, 0.6(Xe)'
_chemical_formula_sum            'C29 H20 O8 Xe0.60'
_chemical_formula_weight         575.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.4205 1.9578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

_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+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   13.24790(10)
_cell_length_b                   13.24790(10)
_cell_length_c                   8.03360(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1409.95(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    21688
_cell_measurement_theta_min      2.141
_cell_measurement_theta_max      29.994

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             581
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.793
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Scale3 abspack'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra synchrotron'
_diffrn_measurement_device_type  
'Huber 4-circles K goniometer, Pilatus 2M detector'
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25863
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2144
_reflns_number_gt                2026
_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.
 
 _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       'Elettra XRD1 data collection SW'
_computing_cell_refinement       CrysAlis-pro
_computing_data_reduction        CrysAlis-pro
_computing_structure_solution    ShelxT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1616P)²+0.1703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2144
_refine_ls_number_parameters     111
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2004
_refine_ls_wR_factor_gt          0.1971
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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_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
O2 O 0.54035(8) 0.43326(9) 0.82583(13) 0.0513(3) Uani 1 1 d D . . . .
O1 O 0.40083(8) 0.52304(9) 0.86980(12) 0.0537(3) Uani 1 1 d D . . . .
C2 C 0.31105(7) 0.31687(6) 0.37069(10) 0.0244(2) Uani 1 1 d . . . . .
C3 C 0.41157(7) 0.29698(8) 0.40948(11) 0.0307(3) Uani 1 1 d . . . . .
H3 H 0.4472 0.2493 0.3481 0.037 Uiso 1 1 calc R U . . .
C8 C 0.26021(7) 0.39118(7) 0.46180(10) 0.0303(3) Uani 1 1 d . . . . .
H8 H 0.1937 0.4067 0.4353 0.036 Uiso 1 1 calc R U . . .
C1 C 0.2500 0.2500 0.2500 0.0228(3) Uani 1 4 d S T P . .
C4 C 0.45922(7) 0.34775(8) 0.53938(12) 0.0341(3) Uani 1 1 d . . . . .
H4 H 0.5264 0.3340 0.5640 0.041 Uiso 1 1 calc R U . . .
C5 C 0.40682(7) 0.41864(7) 0.63203(11) 0.0305(3) Uani 1 1 d . . . . .
C7 C 0.30739(8) 0.44201(8) 0.59085(12) 0.0331(3) Uani 1 1 d . . . . .
H7 H 0.2728 0.4916 0.6498 0.040 Uiso 1 1 calc R U . . .
C6 C 0.45237(8) 0.46229(8) 0.78426(12) 0.0344(3) Uani 1 1 d D . . . .
Xe1 Xe 0.2227(8) 0.7575(11) 0.740(6) 0.260(14) Uani 0.05 1 d . . P A 4
Xe3 Xe 0.2500 0.7500 0.453(10) 0.46(3) Uani 0.1 2 d S T P B 3
Xe2 Xe 0.2500 0.7500 0.657(2) 0.176(4) Uani 0.1 2 d S T P C 5
H1 H 0.430(3) 0.543(3) 0.958(4) 0.079(13) Uiso 0.5 1 d D . P D 1
H2 H 0.561(3) 0.469(3) 0.905(5) 0.084(14) Uiso 0.5 1 d D . P E 2


_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
O2 C6 1.2721(14) . ?
O2 H2 0.837(19) . ?
O1 C6 1.2595(14) . ?
O1 H1 0.845(19) . ?
C2 C3 1.3928(12) . ?
C2 C8 1.3994(12) . ?
C2 C1 1.5424(8) . ?
C3 C4 1.3928(12) . ?
C3 H3 0.9300 . ?
C8 C7 1.3853(12) . ?
C8 H8 0.9300 . ?
C1 C2 1.5424(8) 8_656 ?
C1 C2 1.5424(8) 7_566 ?
C1 C2 1.5424(8) 2 ?
C4 C5 1.3850(14) . ?
C4 H4 0.9300 . ?
C5 C7 1.3929(14) . ?
C5 C6 1.4812(13) . ?
C7 H7 0.9300 . ?
Xe1 Xe1 0.75(2) 2_565 ?

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
C6 O2 H2 109(3) . . ?
C6 O1 H1 114(3) . . ?
C3 C2 C8 118.44(8) . . ?
C3 C2 C1 122.23(7) . . ?
C8 C2 C1 118.72(7) . . ?
C4 C3 C2 120.64(8) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C7 C8 C2 121.08(8) . . ?
C7 C8 H8 119.5 . . ?
C2 C8 H8 119.5 . . ?
C2 C1 C2 113.28(3) . 8_656 ?
C2 C1 C2 113.28(3) . 7_566 ?
C2 C1 C2 102.10(6) 8_656 7_566 ?
C2 C1 C2 102.10(6) . 2 ?
C2 C1 C2 113.28(3) 8_656 2 ?
C2 C1 C2 113.28(3) 7_566 2 ?
C5 C4 C3 120.19(8) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C7 119.81(8) . . ?
C4 C5 C6 120.28(9) . . ?
C7 C5 C6 119.64(9) . . ?
C8 C7 C5 119.76(9) . . ?
C8 C7 H7 120.1 . . ?
C5 C7 H7 120.1 . . ?
O1 C6 O2 123.14(10) . . ?
O1 C6 C5 118.63(10) . . ?
O2 C6 C5 118.17(10) . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.232



####################################################################### 
# 
# 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_TCF-2
_database_code_depnum_ccdc_archive 'CCDC 1819782'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_TCF-2               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite the crystals were of relatively large dimensions 
and the data collection was performed at low temperature (200 K) the 
samples diffracted poorly at high 2-theta values, presumably as a 
consequence of heavily disordered solvent molecules in the large cavities.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 O8 Si'
_chemical_formula_sum            'C28 H20 O8 Si'
_chemical_formula_weight         512.53

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'

_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'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'-x, y, z+1/2'
'x, -y, z+1/2'
'-y+1/2, -x, z+1/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
'-y+1, -x+1/2, z+3/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   26.190(4)
_cell_length_b                   26.190
_cell_length_c                   37.413(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25662(9)
_cell_formula_units_Z            24
_cell_measurement_temperature    205(2)
_cell_measurement_reflns_used    4563
_cell_measurement_theta_min      2.385
_cell_measurement_theta_max      17.372

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.796
_exptl_crystal_F_000             6384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   
;
SADABS-2007/4 (Bruker,2007/4) was used for absorption correction.
wR2(int) was 0.1193 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.8391.
The λ/2 correction factor is 0.0015.

;

_diffrn_ambient_temperature      205(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54438
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.547
_diffrn_reflns_theta_max         19.920
_diffrn_reflns_theta_full        19.920
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5903
_reflns_number_gt                3687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.992

_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       'SAINT V7.51A (?, 2016)'
_computing_data_reduction        'SAINT V7.51A (?, 2016)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0958P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1434 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5903
_refine_ls_number_parameters     254
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.017
_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_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
Si1 Si 0.17660(10) 0.32295(9) 0.7871 0.0717(7) Uani 1 1 d . . . . .
C24 C 0.23647(18) 0.3275(2) 0.75681(16) 0.0857(12) Uani 1 1 d G . . . .
C84 C 0.2843(2) 0.3348(3) 0.77205(12) 0.0857(12) Uani 1 1 d G . . . .
H84 H 0.2874 0.3389 0.7969 0.103 Uiso 1 1 calc R U . . .
C74 C 0.32755(16) 0.3360(2) 0.75053(16) 0.0857(12) Uani 1 1 d G . . . .
H74 H 0.3599 0.3410 0.7608 0.103 Uiso 1 1 calc R U . . .
C54 C 0.32295(18) 0.3299(3) 0.71376(16) 0.0857(12) Uani 1 1 d G . . . .
C44 C 0.2751(2) 0.3226(2) 0.69852(12) 0.0857(12) Uani 1 1 d G . . . .
H44 H 0.2720 0.3185 0.6737 0.103 Uiso 1 1 calc R U . . .
C34 C 0.23187(17) 0.3214(2) 0.72004(16) 0.0857(12) Uani 1 1 d G . . . .
H34 H 0.1995 0.3164 0.7097 0.103 Uiso 1 1 calc R U . . .
H21 H 0.157(2) 0.5380(16) 0.9211(16) 0.129 Uiso 1 1 d D U . . .
H24 H 0.3923(17) 0.331(3) 0.6476(17) 0.129 Uiso 1 1 d D U . . .
C23 C 0.1174(2) 0.3205(2) 0.75823(18) 0.0892(12) Uani 1 1 d G . . . .
C33 C 0.0842(2) 0.36190(19) 0.75801(17) 0.0892(12) Uani 1 1 d G . . . .
H33 H 0.0914 0.3909 0.7719 0.107 Uiso 1 1 calc R U . . .
C43 C 0.0402(2) 0.3604(2) 0.73722(18) 0.0892(12) Uani 1 1 d G . . . .
H43 H 0.0178 0.3884 0.7371 0.107 Uiso 1 1 calc R U . . .
C53 C 0.0295(2) 0.3176(2) 0.71664(17) 0.0892(12) Uani 1 1 d G . . . .
C73 C 0.0627(2) 0.27617(19) 0.71685(17) 0.0892(12) Uani 1 1 d G . . . .
H73 H 0.0554 0.2472 0.7029 0.107 Uiso 1 1 calc R U . . .
C83 C 0.1067(2) 0.2776(2) 0.73765(19) 0.0892(12) Uani 1 1 d G . . . .
H83 H 0.1291 0.2497 0.7378 0.107 Uiso 1 1 calc R U . . .
C63 C -0.0170(4) 0.3168(4) 0.6933(3) 0.0892(12) Uani 1 1 d D . . . .
O14 O 0.4110(3) 0.3356(3) 0.7060(3) 0.136(3) Uani 1 1 d . . . . .
C21 C 0.1757(4) 0.3820(4) 0.8156(3) 0.0836(12) Uani 1 1 d . . . . .
C51 C 0.1700(3) 0.4652(4) 0.8593(3) 0.0836(12) Uani 1 1 d . . . . .
O23 O -0.0451(3) 0.3602(3) 0.6900(2) 0.134(3) Uani 1 1 d D . . . .
H23 H -0.0695 0.3549 0.6764 0.201 Uiso 1 1 calc R U . . .
C62 C 0.1766(4) 0.1350(4) 0.8833(3) 0.0875(12) Uani 1 1 d . . . . .
O21 O 0.1564(3) 0.5080(3) 0.9123(2) 0.117(3) Uani 1 1 d D . . . .
O12 O 0.2192(3) 0.1112(3) 0.8916(3) 0.195(5) Uani 1 1 d . . . . .
H12 H 0.2126 0.0859 0.9042 0.293 Uiso 1 1 calc R U . . .
C71 C 0.1602(3) 0.4204(4) 0.8764(3) 0.0836(12) Uani 1 1 d . . . . .
H71 H 0.1507 0.4172 0.9005 0.100 Uiso 1 1 calc R U . . .
C64 C 0.3689(4) 0.3313(4) 0.6898(3) 0.0857(12) Uani 1 1 d D . . . .
O13 O -0.0310(3) 0.2786(3) 0.6779(3) 0.124(3) Uani 1 1 d D . . . .
O11 O 0.1744(3) 0.5573(2) 0.86718(19) 0.102(2) Uani 1 1 d D . . . .
C61 C 0.1691(4) 0.5157(5) 0.8795(3) 0.0836(12) Uani 1 1 d D . . . .
C81 C 0.1667(3) 0.3786(4) 0.8519(3) 0.0836(12) Uani 1 1 d . . . . .
H81 H 0.1647 0.3456 0.8616 0.100 Uiso 1 1 calc R U . . .
Si2 Si 0.5000 0.5000 0.71955(12) 0.0764(10) Uani 1 2 d S T P . .
C25 C 0.4440(4) 0.5000(4) 0.6903(2) 0.0819(12) Uani 1 1 d . . . . .
O15 O 0.3138(2) 0.5193(3) 0.5934(2) 0.096(2) Uani 1 1 d D . . . .
C65 C 0.3104(4) 0.4965(4) 0.6216(3) 0.0819(12) Uani 1 1 d D . . . .
C55 C 0.3583(4) 0.4988(4) 0.6460(3) 0.0819(12) Uani 1 1 d . . . . .
C45 C 0.3986(4) 0.5290(4) 0.6402(2) 0.0819(12) Uani 1 1 d . . . . .
H45 H 0.3975 0.5517 0.6207 0.098 Uiso 1 1 calc R U . . .
C85 C 0.4013(4) 0.4693(3) 0.7012(2) 0.0819(12) Uani 1 1 d . . . . .
H85 H 0.4011 0.4506 0.7227 0.098 Uiso 1 1 calc R U . . .
C26 C 0.5042(4) 0.4408(4) 0.7479(3) 0.0929(13) Uani 1 1 d . . . . .
C35 C 0.4452(4) 0.5284(4) 0.6631(3) 0.0819(12) Uani 1 1 d . . . . .
H35 H 0.4740 0.5482 0.6576 0.098 Uiso 1 1 calc R U . . .
C56 C 0.4990(4) 0.3523(4) 0.7882(3) 0.0929(13) Uani 1 1 d . . . . .
C76 C 0.5259(4) 0.3545(4) 0.7623(3) 0.0929(13) Uani 1 1 d . . . . .
H76 H 0.5437 0.3250 0.7553 0.112 Uiso 1 1 calc R U . . .
O25 O 0.2705(3) 0.4673(3) 0.6324(3) 0.165(4) Uani 1 1 d D . . . .
H25 H 0.2478 0.4680 0.6169 0.247 Uiso 1 1 calc R U . . .
O26 O 0.5185(3) 0.2681(3) 0.80132(18) 0.115(3) Uani 1 1 d . . . . .
H26 H 0.5147 0.2435 0.8151 0.172 Uiso 1 1 calc R U . . .
C75 C 0.3592(4) 0.4695(3) 0.6772(2) 0.0819(12) Uani 1 1 d . . . . .
H75 H 0.3307 0.4490 0.6825 0.098 Uiso 1 1 calc R U . . .
O16 O 0.4668(4) 0.3076(3) 0.8410(3) 0.159(4) Uani 1 1 d . . . . .
C86 C 0.5320(4) 0.3996(4) 0.7417(3) 0.0929(13) Uani 1 1 d . . . . .
H86 H 0.5564 0.4002 0.7233 0.112 Uiso 1 1 calc R U . . .
C36 C 0.4770(4) 0.4365(4) 0.7795(3) 0.0929(13) Uani 1 1 d . . . . .
H36 H 0.4635 0.4672 0.7885 0.112 Uiso 1 1 calc R U . . .
C66 C 0.4930(5) 0.3062(4) 0.8129(3) 0.0929(13) Uani 1 1 d . . . . .
O22 O 0.1391(3) 0.1250(3) 0.9023(2) 0.125(3) Uani 1 1 d . . . . .
O24 O 0.3623(3) 0.3326(3) 0.65732(18) 0.103(2) Uani 1 1 d D . . . .
C41 C 0.1842(3) 0.4686(4) 0.8239(3) 0.0836(12) Uani 1 1 d . . . . .
H41 H 0.1917 0.5010 0.8144 0.100 Uiso 1 1 calc R U . . .
C82 C 0.13314(18) 0.2425(2) 0.82798(18) 0.0875(12) Uani 1 1 d G . . . .
H82 H 0.1024 0.2579 0.8209 0.105 Uiso 1 1 calc R U . . .
C72 C 0.13242(17) 0.2016(2) 0.85162(18) 0.0875(12) Uani 1 1 d G . . . .
H72 H 0.1012 0.1893 0.8605 0.105 Uiso 1 1 calc R U . . .
C52 C 0.1779(2) 0.1788(2) 0.86216(17) 0.0875(12) Uani 1 1 d G . . . .
C42 C 0.22416(17) 0.1970(2) 0.84907(18) 0.0875(12) Uani 1 1 d G . . . .
H42 H 0.2549 0.1816 0.8562 0.105 Uiso 1 1 calc R U . . .
C32 C 0.22488(17) 0.2379(2) 0.82544(17) 0.0875(12) Uani 1 1 d G . . . .
H32 H 0.2561 0.2502 0.8166 0.105 Uiso 1 1 calc R U . . .
C22 C 0.1794(2) 0.2607(2) 0.81490(16) 0.0875(12) Uani 1 1 d G . . . .
C46 C 0.4663(4) 0.3909(4) 0.8008(3) 0.0929(13) Uani 1 1 d . . . . .
H46 H 0.4422 0.3879 0.8193 0.112 Uiso 1 1 calc R U . . .
C31 C 0.1877(4) 0.4262(4) 0.8015(3) 0.0836(12) Uani 1 1 d . . . . .
H31 H 0.1981 0.4292 0.7776 0.100 Uiso 1 1 calc R U . . .


_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
Si1 C21 1.880(10) . ?
Si1 C23 1.890(5) . ?
Si1 C22 1.936(5) . ?
Si1 C24 1.938(5) . ?
C24 C84 1.3900 . ?
C24 C34 1.3900 . ?
C84 C74 1.3900 . ?
C84 H84 0.9400 . ?
C74 C54 1.3900 . ?
C74 H74 0.9400 . ?
C54 C44 1.3900 . ?
C54 C64 1.501(11) . ?
C44 C34 1.3900 . ?
C44 H44 0.9400 . ?
C34 H34 0.9400 . ?
C23 C33 1.3900 . ?
C23 C83 1.3900 . ?
C33 C43 1.3900 . ?
C33 H33 0.9400 . ?
C43 C53 1.3900 . ?
C43 H43 0.9400 . ?
C53 C73 1.3900 . ?
C53 C63 1.499(11) . ?
C73 C83 1.3900 . ?
C73 H73 0.9400 . ?
C83 H83 0.9400 . ?
C63 O13 1.210(11) . ?
C63 O23 1.360(10) . ?
O14 C64 1.263(11) . ?
C21 C31 1.311(12) . ?
C21 C81 1.381(12) . ?
C51 C71 1.361(12) . ?
C51 C41 1.379(12) . ?
C51 C61 1.523(14) . ?
O23 H23 0.8300 . ?
C62 O22 1.240(11) . ?
C62 O12 1.317(11) . ?
C62 C52 1.394(11) . ?
O21 C61 1.288(11) . ?
O21 H21 0.85(3) . ?
O12 H12 0.8300 . ?
C71 C81 1.437(12) . ?
C71 H71 0.9400 . ?
C64 O24 1.227(12) . ?
O11 C61 1.193(11) . ?
C81 H81 0.9400 . ?
Si2 C25 1.829(10) . ?
Si2 C25 1.829(10) 3_665 ?
Si2 C26 1.880(10) 3_665 ?
Si2 C26 1.880(10) . ?
C25 C35 1.261(11) . ?
C25 C85 1.436(12) . ?
O15 C65 1.217(10) . ?
C65 O25 1.358(11) . ?
C65 C55 1.552(13) . ?
C55 C45 1.337(12) . ?
C55 C75 1.395(12) . ?
C45 C35 1.493(12) . ?
C45 H45 0.9400 . ?
C85 C75 1.424(12) . ?
C85 H85 0.9400 . ?
C26 C86 1.322(12) . ?
C26 C36 1.386(12) . ?
C35 H35 0.9400 . ?
C56 C76 1.198(12) . ?
C56 C46 1.407(12) . ?
C56 C66 1.527(13) . ?
C76 C86 1.420(13) . ?
C76 H76 0.9400 . ?
O25 H25 0.8300 . ?
O26 C66 1.277(12) . ?
O26 H26 0.8300 . ?
C75 H75 0.9400 . ?
O16 C66 1.254(12) . ?
C86 H86 0.9400 . ?
C36 C46 1.463(12) . ?
C36 H36 0.9400 . ?
O24 H24 0.87(3) . ?
C41 C31 1.393(12) . ?
C41 H41 0.9400 . ?
C82 C72 1.3900 . ?
C82 C22 1.3900 . ?
C82 H82 0.9400 . ?
C72 C52 1.3900 . ?
C72 H72 0.9400 . ?
C52 C42 1.3900 . ?
C42 C32 1.3900 . ?
C42 H42 0.9400 . ?
C32 C22 1.3900 . ?
C32 H32 0.9400 . ?
C46 H46 0.9400 . ?
C31 H31 0.9400 . ?

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
C21 Si1 C23 110.0(4) . . ?
C21 Si1 C22 112.8(4) . . ?
C23 Si1 C22 108.0(3) . . ?
C21 Si1 C24 107.0(4) . . ?
C23 Si1 C24 109.4(3) . . ?
C22 Si1 C24 109.6(3) . . ?
C84 C24 C34 120.0 . . ?
C84 C24 Si1 119.9(3) . . ?
C34 C24 Si1 120.1(3) . . ?
C74 C84 C24 120.0 . . ?
C74 C84 H84 120.0 . . ?
C24 C84 H84 120.0 . . ?
C84 C74 C54 120.0 . . ?
C84 C74 H74 120.0 . . ?
C54 C74 H74 120.0 . . ?
C74 C54 C44 120.0 . . ?
C74 C54 C64 121.3(6) . . ?
C44 C54 C64 118.7(6) . . ?
C54 C44 C34 120.0 . . ?
C54 C44 H44 120.0 . . ?
C34 C44 H44 120.0 . . ?
C44 C34 C24 120.0 . . ?
C44 C34 H34 120.0 . . ?
C24 C34 H34 120.0 . . ?
C33 C23 C83 120.0 . . ?
C33 C23 Si1 119.4(4) . . ?
C83 C23 Si1 120.6(4) . . ?
C23 C33 C43 120.0 . . ?
C23 C33 H33 120.0 . . ?
C43 C33 H33 120.0 . . ?
C53 C43 C33 120.0 . . ?
C53 C43 H43 120.0 . . ?
C33 C43 H43 120.0 . . ?
C43 C53 C73 120.0 . . ?
C43 C53 C63 119.9(6) . . ?
C73 C53 C63 120.1(6) . . ?
C83 C73 C53 120.0 . . ?
C83 C73 H73 120.0 . . ?
C53 C73 H73 120.0 . . ?
C73 C83 C23 120.0 . . ?
C73 C83 H83 120.0 . . ?
C23 C83 H83 120.0 . . ?
O13 C63 O23 119.0(10) . . ?
O13 C63 C53 122.3(10) . . ?
O23 C63 C53 118.7(10) . . ?
C31 C21 C81 119.6(10) . . ?
C31 C21 Si1 119.7(8) . . ?
C81 C21 Si1 120.5(8) . . ?
C71 C51 C41 124.0(10) . . ?
C71 C51 C61 120.8(9) . . ?
C41 C51 C61 115.1(10) . . ?
C63 O23 H23 109.5 . . ?
O22 C62 O12 115.9(10) . . ?
O22 C62 C52 121.3(9) . . ?
O12 C62 C52 120.1(10) . . ?
C61 O21 H21 103(5) . . ?
C62 O12 H12 109.5 . . ?
C51 C71 C81 109.5(9) . . ?
C51 C71 H71 125.2 . . ?
C81 C71 H71 125.2 . . ?
O24 C64 O14 126.5(11) . . ?
O24 C64 C54 118.7(10) . . ?
O14 C64 C54 114.5(10) . . ?
O11 C61 O21 122.7(10) . . ?
O11 C61 C51 126.9(10) . . ?
O21 C61 C51 110.1(10) . . ?
C21 C81 C71 126.7(10) . . ?
C21 C81 H81 116.6 . . ?
C71 C81 H81 116.6 . . ?
C25 Si2 C25 106.6(6) . 3_665 ?
C25 Si2 C26 106.9(4) . 3_665 ?
C25 Si2 C26 112.5(5) 3_665 3_665 ?
C25 Si2 C26 112.5(5) . . ?
C25 Si2 C26 106.9(4) 3_665 . ?
C26 Si2 C26 111.4(6) 3_665 . ?
C35 C25 C85 125.3(10) . . ?
C35 C25 Si2 117.5(8) . . ?
C85 C25 Si2 117.1(7) . . ?
O15 C65 O25 126.1(10) . . ?
O15 C65 C55 115.8(9) . . ?
O25 C65 C55 118.0(9) . . ?
C45 C55 C75 116.8(10) . . ?
C45 C55 C65 124.2(9) . . ?
C75 C55 C65 118.9(9) . . ?
C55 C45 C35 122.9(9) . . ?
C55 C45 H45 118.5 . . ?
C35 C45 H45 118.5 . . ?
C75 C85 C25 115.0(8) . . ?
C75 C85 H85 122.5 . . ?
C25 C85 H85 122.5 . . ?
C86 C26 C36 111.4(10) . . ?
C86 C26 Si2 127.4(8) . . ?
C36 C26 Si2 121.2(8) . . ?
C25 C35 C45 116.8(9) . . ?
C25 C35 H35 121.6 . . ?
C45 C35 H35 121.6 . . ?
C76 C56 C46 126.3(11) . . ?
C76 C56 C66 126.1(10) . . ?
C46 C56 C66 107.6(9) . . ?
C56 C76 C86 123.2(10) . . ?
C56 C76 H76 118.4 . . ?
C86 C76 H76 118.4 . . ?
C65 O25 H25 109.5 . . ?
C66 O26 H26 109.5 . . ?
C55 C75 C85 122.9(9) . . ?
C55 C75 H75 118.6 . . ?
C85 C75 H75 118.6 . . ?
C26 C86 C76 121.5(10) . . ?
C26 C86 H86 119.3 . . ?
C76 C86 H86 119.3 . . ?
C26 C36 C46 129.0(9) . . ?
C26 C36 H36 115.5 . . ?
C46 C36 H36 115.5 . . ?
O16 C66 O26 126.4(10) . . ?
O16 C66 C56 122.8(10) . . ?
O26 C66 C56 110.9(10) . . ?
C64 O24 H24 107(5) . . ?
C51 C41 C31 122.8(10) . . ?
C51 C41 H41 118.6 . . ?
C31 C41 H41 118.6 . . ?
C72 C82 C22 120.0 . . ?
C72 C82 H82 120.0 . . ?
C22 C82 H82 120.0 . . ?
C52 C72 C82 120.0 . . ?
C52 C72 H72 120.0 . . ?
C82 C72 H72 120.0 . . ?
C72 C52 C42 120.0 . . ?
C72 C52 C62 119.5(6) . . ?
C42 C52 C62 120.3(6) . . ?
C52 C42 C32 120.0 . . ?
C52 C42 H42 120.0 . . ?
C32 C42 H42 120.0 . . ?
C22 C32 C42 120.0 . . ?
C22 C32 H32 120.0 . . ?
C42 C32 H32 120.0 . . ?
C32 C22 C82 120.0 . . ?
C32 C22 Si1 123.1(3) . . ?
C82 C22 Si1 116.4(3) . . ?
C56 C46 C36 106.8(9) . . ?
C56 C46 H46 126.6 . . ?
C36 C46 H46 126.6 . . ?
C21 C31 C41 116.5(10) . . ?
C21 C31 H31 121.7 . . ?
C41 C31 H31 121.7 . . ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.035




####################################################################### 
# 
# 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_TCF-3
_database_code_depnum_ccdc_archive 'CCDC 1819783'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
_audit_creation_date             2017-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 O8, 5(C4 H8 O)'
_chemical_formula_sum            'C56 H64 O13'
_chemical_formula_weight         945.07
_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 0.0030 0.0020 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   18.9552(3)
_cell_length_b                   18.9552(3)
_cell_length_c                   7.07520(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2542.12(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.029
_cell_measurement_theta_min      2.835
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scale3 abspack'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            35340
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.029
_diffrn_reflns_theta_min         2.835
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 360.00   0.50    1.00   0.00   0.00   0.00    --   720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Huber 4-circles K goniometer, Pilatus 2M detector'
_diffrn_measurement_method       'rotating crystal'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0108111000
_diffrn_orient_matrix_UB_12      0.0294269000
_diffrn_orient_matrix_UB_13      0.0526055000
_diffrn_orient_matrix_UB_21      -0.0352368000
_diffrn_orient_matrix_UB_22      0.0100341000
_diffrn_orient_matrix_UB_23      0.0114699000
_diffrn_orient_matrix_UB_31      -0.0019443000
_diffrn_orient_matrix_UB_32      -0.0199786000
_diffrn_orient_matrix_UB_33      0.0829818000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'elettra synchrotron'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2281
_reflns_number_total             2908
_reflns_odcompleteness_completeness 91.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.10
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlis pro'
_computing_data_collection       'Elettra XRD1 data collection SW'
_computing_data_reduction        'CrysAlis pro'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2908
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0893
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2833
_refine_ls_wR_factor_ref         0.3186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2SC,H2SD} of C2S1, {H3SC,H3SD} of C3S1, {H10A,H10B} of
  C10, {H9A,H9B} of C9, {H2SA,H2SB} of C2S2, {H3SA,H3SB} of C3S2, {H4SA,H4SB}
  of C4S2, {H1SA,H1SB} of C1S2, {H1SC,H1SD} of C1S3
 At 1.5 times of:
  All O(H) groups, {H2SE,H2SF} of C1S3
2. Restrained distances
 C3S1-C4S1
 1.5 with sigma of 0.02
 C2S1-C3S1 = C2S1-C1S1
 1.5 with sigma of 0.02
 O1S1-C1S1 = O1S1-C4S1
 1.48 with sigma of 0.02
 O1S2-C1S2 = O1S2-C4S2
 1.48 with sigma of 0.02
 C3S2-C4S2 = C2S2-C3S2 = C2S2-C1S2
 1.5 with sigma of 0.02
 O2-H2
 0.85 with sigma of 0.02
 O1S3-C1S3
 1.48 with sigma of 0.02
 C1S3-C2S3
 1.5 with sigma of 0.02
 O1-H1
 0.85 with sigma of 0.02
 O1S3-C2S3
 2.4 with sigma of 0.04
 C6-H1
 1.8 with sigma of 0.04
3. Restrained planarity
 O1, C5, C6, H1
 with sigma of 0.1
 O2, C5, C6, H2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1S1 \\sim C2S1 \\sim C3S1 \\sim C4S1 \\sim O1S1: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
O1S2 \\sim C4S2 \\sim C3S2 \\sim C2S2 \\sim C1S2: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
O1S3 \\sim C1S3 \\sim C2S3: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Others
 Fixed Sof: H2(0.5) H10A(0.5) H10B(0.5) H1(0.5) O1S2(0.5) O1S1(0.5) C1S1(0.5)
 H1S1(0.5) C4S1(0.5) H4S1(0.5) C3S1(0.5) H3SC(0.5) H3SD(0.5) C2S1(0.5)
 H2SC(0.5) H2SD(0.5) C4S2(0.5) H4SA(0.5) H4SB(0.5) C2S2(0.5) H2SA(0.5)
 H2SB(0.5) C3S2(0.5) H3SA(0.5) H3SB(0.5) C1S2(0.5) H1SA(0.5) H1SB(0.5)
 O1S3(0.25) C2S3(0.25) C1S3(0.25) H1SC(0.25) H1SD(0.25) H2SE(0.25) H2SF(0.25)
 Fixed X: H2SE(0.330585) H2SF(0.316424)
 Fixed Y: H2SE(0.213606) H2SF(0.26702)
 Fixed Z: H2SE(0.454123) H2SF(0.289265)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C3S1(H3SC,H3SD), C2S1(H2SC,H2SD), C4S2(H4SA,
 H4SB), C2S2(H2SA,H2SB), C3S2(H3SA,H3SB), C1S2(H1SA,H1SB), C1S3(H1SC,H1SD)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C7(H7), C4(H4), C1S1(H1S1), C4S1(H4S1)
6.c Tetrahedral OH refined with riding coordinates:
 O2(H2), O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C2 C 0.63099(9) 0.19664(9) 0.2612(2) 0.0514(5) Uani 1 1 d . . . . .
O2 O 0.46273(12) 0.06698(9) 0.6862(3) 0.0975(7) Uani 1 1 d D . . . .
H2 H 0.4346 0.0607 0.7727 0.146 Uiso 0.5 1 calc DR U P . .
C9 C 0.66206(9) 0.28189(9) -0.00208(19) 0.0502(5) Uani 1 1 d . . . . .
H9A H 0.6243 0.2643 -0.0817 0.060 Uiso 1 1 calc R U . . .
H9B H 0.6431 0.3196 0.0754 0.060 Uiso 1 1 calc R U . . .
C8 C 0.60083(9) 0.24498(9) 0.3865(2) 0.0557(5) Uani 1 1 d . . . . .
H8 H 0.6136 0.2923 0.3795 0.067 Uiso 1 1 calc R U . . .
C10 C 0.7500 0.2500 0.2492(3) 0.0504(6) Uani 1 2 d S T P . .
H10A H 0.7326 0.2875 0.3298 0.060 Uiso 0.5 1 calc R U P . .
H10B H 0.7674 0.2125 0.3298 0.060 Uiso 0.5 1 calc R U P . .
C1 C 0.68902(8) 0.22172(8) 0.12685(18) 0.0495(5) Uani 1 1 d . . . . .
C3 C 0.60998(10) 0.12660(10) 0.2738(2) 0.0575(5) Uani 1 1 d . . . . .
H3 H 0.6287 0.0937 0.1904 0.069 Uiso 1 1 calc R U . . .
O1 O 0.45963(14) 0.17540(11) 0.7972(4) 0.1131(9) Uani 1 1 d D . . . .
H1 H 0.4318 0.1573 0.8716 0.170 Uiso 0.5 1 calc DR U P . .
C5 C 0.53261(10) 0.15351(10) 0.5347(3) 0.0608(5) Uani 1 1 d . . . . .
C7 C 0.55209(10) 0.22357(10) 0.5213(2) 0.0590(5) Uani 1 1 d . . . . .
H7 H 0.5324 0.2566 0.6030 0.071 Uiso 1 1 calc R U . . .
C4 C 0.56135(10) 0.10480(10) 0.4092(3) 0.0621(5) Uani 1 1 d . . . . .
H4 H 0.5480 0.0576 0.4159 0.075 Uiso 1 1 calc R U . . .
C6 C 0.48091(13) 0.12986(12) 0.6829(3) 0.0742(6) Uani 1 1 d D . . . .
O1S2 O 0.3704(2) 0.1355(2) 1.0422(6) 0.0991(12) Uani 0.5 1 d D U P A 2
O1S1 O 0.3819(2) 0.0301(2) 0.9655(6) 0.0982(13) Uani 0.5 1 d D U P B 1
C1S1 C 0.3164(6) 0.0631(8) 0.963(2) 0.163(6) Uani 0.5 1 d D U P B 1
H1S1 H 0.2863 0.0650 0.8597 0.196 Uiso 0.5 1 calc R U P B 1
C4S1 C 0.4110(7) 0.0302(8) 1.1460(13) 0.125(3) Uani 0.5 1 d D U P B 1
H4S1 H 0.4523 0.0073 1.1824 0.150 Uiso 0.5 1 calc R U P B 1
C3S1 C 0.3646(5) 0.0734(7) 1.2709(11) 0.131(3) Uani 0.5 1 d D U P B 1
H3SC H 0.3894 0.1150 1.3155 0.157 Uiso 0.5 1 calc R U P B 1
H3SD H 0.3492 0.0462 1.3793 0.157 Uiso 0.5 1 calc R U P B 1
C2S1 C 0.3020(6) 0.0942(8) 1.1481(16) 0.163(5) Uani 0.5 1 d D U P B 1
H2SC H 0.2585 0.0758 1.2002 0.195 Uiso 0.5 1 calc R U P B 1
H2SD H 0.2983 0.1451 1.1385 0.195 Uiso 0.5 1 calc R U P B 1
C4S2 C 0.4066(5) 0.0904(7) 1.1812(14) 0.142(4) Uani 0.5 1 d D U P A 2
H4SA H 0.4036 0.1110 1.3064 0.170 Uiso 0.5 1 calc R U P A 2
H4SB H 0.4560 0.0850 1.1480 0.170 Uiso 0.5 1 calc R U P A 2
C2S2 C 0.2977(4) 0.0426(5) 1.1220(12) 0.108(2) Uani 0.5 1 d D U P A 2
H2SA H 0.2710 0.0033 1.0709 0.129 Uiso 0.5 1 calc R U P A 2
H2SB H 0.2721 0.0631 1.2273 0.129 Uiso 0.5 1 calc R U P A 2
C3S2 C 0.3705(7) 0.0212(6) 1.177(2) 0.137(3) Uani 0.5 1 d D U P A 2
H3SA H 0.3712 -0.0014 1.2998 0.165 Uiso 0.5 1 calc R U P A 2
H3SB H 0.3913 -0.0100 1.0839 0.165 Uiso 0.5 1 calc R U P A 2
C1S2 C 0.3142(5) 0.0955(4) 0.9758(10) 0.0834(18) Uani 0.5 1 d D U P A 2
H1SA H 0.3268 0.0725 0.8583 0.100 Uiso 0.5 1 calc R U P A 2
H1SB H 0.2735 0.1255 0.9531 0.100 Uiso 0.5 1 calc R U P A 2
O1S3 O 0.2139(19) 0.258(2) 0.623(3) 0.29(2) Uani 0.25 1 d D U P C -4
C2S3 C 0.2959(16) 0.2441(19) 0.391(3) 0.199(17) Uani 0.25 1 d D U P C -4
C1S3 C 0.274(3) 0.2975(16) 0.535(3) 0.232(17) Uani 0.25 1 d D U P C -4
H1SC H 0.3109 0.3073 0.6253 0.278 Uiso 0.25 1 calc R U P C -4
H1SD H 0.2582 0.3413 0.4770 0.278 Uiso 0.25 1 calc R U P C -4
H2SE H 0.3306 0.2136 0.4541 0.348 Uiso 0.25 1 d . U P D -4
H2SF H 0.3164 0.2670 0.2893 0.348 Uiso 0.25 1 d . U P E -4


_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
C2 C8 1.397(2) . ?
C2 C1 1.530(2) . ?
C2 C3 1.389(3) . ?
O2 H2 0.8200 . ?
O2 C6 1.241(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C1 1.547(2) . ?
C9 C1 1.537(2) 7_665 ?
C8 H8 0.9300 . ?
C8 C7 1.388(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C1 1.5402(18) . ?
C10 C1 1.5401(18) 2_655 ?
C1 C9 1.537(2) 8_655 ?
C3 H3 0.9300 . ?
C3 C4 1.392(3) . ?
O1 H1 0.8200 . ?
O1 C6 1.250(3) . ?
C5 C7 1.382(3) . ?
C5 C4 1.392(3) . ?
C5 C6 1.503(3) . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
O1S2 C4S2 1.472(11) . ?
O1S2 C1S2 1.389(8) . ?
O1S1 C1S1 1.389(13) . ?
O1S1 C4S1 1.391(11) . ?
C1S1 H1S1 0.9300 . ?
C1S1 C2S1 1.460(13) . ?
C4S1 H4S1 0.9300 . ?
C4S1 C3S1 1.492(12) . ?
C3S1 H3SC 0.9700 . ?
C3S1 H3SD 0.9700 . ?
C3S1 C2S1 1.523(12) . ?
C2S1 H2SC 0.9700 . ?
C2S1 H2SD 0.9700 . ?
C4S2 H4SA 0.9700 . ?
C4S2 H4SB 0.9700 . ?
C4S2 C3S2 1.479(12) . ?
C2S2 H2SA 0.9700 . ?
C2S2 H2SB 0.9700 . ?
C2S2 C3S2 1.489(12) . ?
C2S2 C1S2 1.475(8) . ?
C3S2 H3SA 0.9700 . ?
C3S2 H3SB 0.9700 . ?
C1S2 H1SA 0.9700 . ?
C1S2 H1SB 0.9700 . ?
O1S3 C1S3 1.49(2) . ?
C2S3 C1S3 1.50(2) . ?
C2S3 H2SE 0.99(3) . ?
C2S3 H2SF 0.92(3) . ?
C1S3 H1SC 0.9700 . ?
C1S3 H1SD 0.9700 . ?

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
C8 C2 C1 118.99(15) . . ?
C3 C2 C8 117.95(15) . . ?
C3 C2 C1 122.91(15) . . ?
C6 O2 H2 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C1 C9 H9A 109.4 . . ?
C1 C9 H9A 109.4 7_665 . ?
C1 C9 H9B 109.4 . . ?
C1 C9 H9B 109.4 7_665 . ?
C1 C9 C1 111.10(14) 7_665 . ?
C2 C8 H8 119.5 . . ?
C7 C8 C2 121.09(16) . . ?
C7 C8 H8 119.5 . . ?
H10A C10 H10B 108.0 . . ?
C1 C10 H10A 109.3 2_655 . ?
C1 C10 H10A 109.3 . . ?
C1 C10 H10B 109.3 2_655 . ?
C1 C10 H10B 109.3 . . ?
C1 C10 C1 111.63(15) 2_655 . ?
C2 C1 C9 112.73(13) . 8_655 ?
C2 C1 C9 110.97(13) . . ?
C2 C1 C10 107.39(11) . . ?
C9 C1 C9 108.80(9) 8_655 . ?
C9 C1 C10 108.04(11) 8_655 . ?
C10 C1 C9 108.81(11) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.19(17) . . ?
C4 C3 H3 119.4 . . ?
C6 O1 H1 109.5 . . ?
C7 C5 C4 119.28(16) . . ?
C7 C5 C6 120.59(17) . . ?
C4 C5 C6 120.13(17) . . ?
C8 C7 H7 119.8 . . ?
C5 C7 C8 120.40(16) . . ?
C5 C7 H7 119.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.08(17) . . ?
C5 C4 H4 120.0 . . ?
O2 C6 O1 124.2(2) . . ?
O2 C6 C5 118.7(2) . . ?
O1 C6 C5 117.1(2) . . ?
C1S2 O1S2 C4S2 105.5(5) . . ?
C1S1 O1S1 C4S1 111.4(8) . . ?
O1S1 C1S1 H1S1 125.1 . . ?
O1S1 C1S1 C2S1 109.8(11) . . ?
C2S1 C1S1 H1S1 125.1 . . ?
O1S1 C4S1 H4S1 126.0 . . ?
O1S1 C4S1 C3S1 108.0(8) . . ?
C3S1 C4S1 H4S1 126.0 . . ?
C4S1 C3S1 H3SC 110.7 . . ?
C4S1 C3S1 H3SD 110.7 . . ?
C4S1 C3S1 C2S1 105.3(7) . . ?
H3SC C3S1 H3SD 108.8 . . ?
C2S1 C3S1 H3SC 110.7 . . ?
C2S1 C3S1 H3SD 110.7 . . ?
C1S1 C2S1 C3S1 105.1(8) . . ?
C1S1 C2S1 H2SC 110.7 . . ?
C1S1 C2S1 H2SD 110.7 . . ?
C3S1 C2S1 H2SC 110.7 . . ?
C3S1 C2S1 H2SD 110.7 . . ?
H2SC C2S1 H2SD 108.8 . . ?
O1S2 C4S2 H4SA 110.4 . . ?
O1S2 C4S2 H4SB 110.4 . . ?
O1S2 C4S2 C3S2 106.5(6) . . ?
H4SA C4S2 H4SB 108.6 . . ?
C3S2 C4S2 H4SA 110.4 . . ?
C3S2 C4S2 H4SB 110.4 . . ?
H2SA C2S2 H2SB 109.5 . . ?
C3S2 C2S2 H2SA 111.8 . . ?
C3S2 C2S2 H2SB 111.8 . . ?
C1S2 C2S2 H2SA 111.8 . . ?
C1S2 C2S2 H2SB 111.8 . . ?
C1S2 C2S2 C3S2 99.8(8) . . ?
C4S2 C3S2 C2S2 101.2(9) . . ?
C4S2 C3S2 H3SA 111.5 . . ?
C4S2 C3S2 H3SB 111.5 . . ?
C2S2 C3S2 H3SA 111.5 . . ?
C2S2 C3S2 H3SB 111.5 . . ?
H3SA C3S2 H3SB 109.3 . . ?
O1S2 C1S2 C2S2 107.3(6) . . ?
O1S2 C1S2 H1SA 110.3 . . ?
O1S2 C1S2 H1SB 110.3 . . ?
C2S2 C1S2 H1SA 110.3 . . ?
C2S2 C1S2 H1SB 110.3 . . ?
H1SA C1S2 H1SB 108.5 . . ?
C1S3 C2S3 H2SE 106(3) . . ?
C1S3 C2S3 H2SF 109(3) . . ?
H2SE C2S3 H2SF 110(3) . . ?
O1S3 C1S3 C2S3 99.2(18) . . ?
O1S3 C1S3 H1SC 111.9 . . ?
O1S3 C1S3 H1SD 111.9 . . ?
C2S3 C1S3 H1SC 111.9 . . ?
C2S3 C1S3 H1SD 111.9 . . ?
H1SC C1S3 H1SD 109.6 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.576
_oxdiff_exptl_absorpt_empirical_full_min 0.472



####################################################################### 
# 
# 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_TCF1_H4MTB_CO2
_database_code_depnum_ccdc_archive 'CCDC 1819780'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 O8, C O2'
_chemical_formula_sum            'C30 H20 O10'
_chemical_formula_weight         540.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

_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'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -z-1/2'

_cell_length_a                   13.105(2)
_cell_length_b                   13.105(2)
_cell_length_c                   8.079(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1387.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    44308
_cell_measurement_theta_min      2.917
_cell_measurement_theta_max      29.995

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   0.543
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Elettra synchrotron'
_diffrn_measurement_device_type  'Huber 4-circles K goniometer, PIlatus 2M'
_diffrn_measurement_method       'rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            42528
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.917
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2103
_reflns_number_gt                1952
_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.
 
 _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       'Elettra XRD1 data collection SW'
_computing_cell_refinement       'XPrep 2013 Bruker'
_computing_data_reduction        'Xprep 2013 Bruker'
_computing_structure_solution    ShelxT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1313P)²+0.1755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2103
_refine_ls_number_parameters     108
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1830
_refine_ls_wR_factor_gt          0.1796
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.009
_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_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
O1 O 0.47266(10) 0.59866(10) 0.36533(14) 0.0687(4) Uani 1 1 d D . . . .
O2 O 0.56710(10) 0.45937(9) 0.32851(13) 0.0654(3) Uani 1 1 d D . . . .
C1 C 0.7500 0.7500 -0.2500 0.0303(3) Uani 1 4 d S T P . .
C2 C 0.68252(7) 0.68845(7) -0.12975(10) 0.0325(2) Uani 1 1 d . . . . .
C4 C 0.65289(10) 0.53957(8) 0.04133(13) 0.0448(3) Uani 1 1 d . . . . .
H4 H 0.6677 0.4721 0.0677 0.054 Uiso 1 1 calc R U . . .
C3 C 0.70407(9) 0.58738(8) -0.08876(12) 0.0398(3) Uani 1 1 d . . . . .
H3 H 0.7530 0.5515 -0.1486 0.048 Uiso 1 1 calc R U . . .
C5 C 0.58004(9) 0.59236(9) 0.13131(12) 0.0426(3) Uani 1 1 d . . . . .
C8 C 0.60622(8) 0.73938(8) -0.04148(11) 0.0397(3) Uani 1 1 d . . . . .
H8 H 0.5895 0.8061 -0.0697 0.048 Uiso 1 1 calc R U . . .
C6 C 0.53623(10) 0.54638(10) 0.28382(13) 0.0482(3) Uani 1 1 d D . . . .
C7 C 0.55497(9) 0.69183(9) 0.08775(13) 0.0447(3) Uani 1 1 d . . . . .
H7 H 0.5040 0.7265 0.1449 0.054 Uiso 1 1 calc R U . . .
O1C O 0.7500 0.2500 0.296(2) 0.135(5) Uiso 0.25 2 d DS . P A 1
O2C O 0.7500 0.2500 0.0010(19) 0.129(4) Uiso 0.25 2 d DS . P A 1
C1C C 0.7500 0.2500 0.1492(19) 0.091(3) Uiso 0.25 2 d DS . P A 1
O4C O 0.6949(15) 0.2379(15) 0.367(2) 0.121(5) Uiso 0.125 1 d D . P B 2
C2C C 0.7089(16) 0.2463(16) 0.223(2) 0.090(5) Uiso 0.125 1 d D . P B 2
O3C O 0.6927(15) 0.2535(14) 0.085(2) 0.119(5) Uiso 0.125 1 d D . P B 2
H1 H 0.451(5) 0.578(4) 0.456(5) 0.142 Uiso 0.5 1 d D U P C 4
H2 H 0.542(5) 0.440(4) 0.420(5) 0.142 Uiso 0.5 1 d D U P D 3


_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
O1 C6 1.2638(18) . ?
O1 H1 0.832(14) . ?
O2 C6 1.2626(18) . ?
O2 H2 0.85(2) . ?
C1 C2 1.5416(9) . ?
C1 C2 1.5416(9) 3_665 ?
C1 C2 1.5416(9) 8_755 ?
C1 C2 1.5416(9) 6_575 ?
C2 C3 1.3942(14) . ?
C2 C8 1.3978(13) . ?
C4 C5 1.3851(17) . ?
C4 C3 1.3954(14) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C5 C7 1.3895(17) . ?
C5 C6 1.4870(14) . ?
C8 C7 1.3890(13) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
O1C C1C 1.185(16) . ?
O1C O2C 1.657(17) 2_645 ?
O2C C1C 1.197(15) . ?
O2C O1C 1.657(17) 2_644 ?
O4C C2C 1.181(16) . ?
O4C O4C 1.48(4) 3_655 ?
O4C C2C 1.73(2) 3_655 ?
C2C C2C 1.08(4) 3_655 ?
C2C O3C 1.140(15) . ?
C2C O3C 1.70(2) 3_655 ?
C2C O4C 1.73(2) 3_655 ?
O3C O3C 1.50(4) 3_655 ?
O3C C2C 1.70(2) 3_655 ?

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
C6 O1 H1 120(4) . . ?
C6 O2 H2 113(4) . . ?
C2 C1 C2 101.87(7) . 3_665 ?
C2 C1 C2 113.40(3) . 8_755 ?
C2 C1 C2 113.40(4) 3_665 8_755 ?
C2 C1 C2 113.40(3) . 6_575 ?
C2 C1 C2 113.40(3) 3_665 6_575 ?
C2 C1 C2 101.87(7) 8_755 6_575 ?
C3 C2 C8 118.51(8) . . ?
C3 C2 C1 122.04(8) . . ?
C8 C2 C1 118.82(7) . . ?
C5 C4 C3 120.16(10) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C2 C3 C4 120.54(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C4 C5 C7 119.91(9) . . ?
C4 C5 C6 119.91(11) . . ?
C7 C5 C6 119.92(11) . . ?
C7 C8 C2 121.01(9) . . ?
C7 C8 H8 119.5 . . ?
C2 C8 H8 119.5 . . ?
O2 C6 O1 123.50(11) . . ?
O2 C6 C5 118.63(12) . . ?
O1 C6 C5 117.81(12) . . ?
C8 C7 C5 119.79(10) . . ?
C8 C7 H7 120.1 . . ?
C5 C7 H7 120.1 . . ?
C1C O1C O2C 180.0 . 2_645 ?
C1C O2C O1C 180.0 . 2_644 ?
O1C C1C O2C 180.0 . . ?
C2C O4C O4C 80.1(15) . 3_655 ?
C2C O4C C2C 38.2(16) . 3_655 ?
O4C O4C C2C 42.4(7) 3_655 3_655 ?
C2C C2C O3C 100.2(15) 3_655 . ?
C2C C2C O4C 99.4(15) 3_655 . ?
O3C C2C O4C 160(3) . . ?
C2C C2C O3C 41.1(7) 3_655 3_655 ?
O3C C2C O3C 60.0(17) . 3_655 ?
O4C C2C O3C 139.6(19) . 3_655 ?
C2C C2C O4C 42.4(7) 3_655 3_655 ?
O3C C2C O4C 141.7(19) . 3_655 ?
O4C C2C O4C 57.5(17) . 3_655 ?
O3C C2C O4C 83.6(10) 3_655 3_655 ?
C2C O3C O3C 79.0(15) . 3_655 ?
C2C O3C C2C 38.6(16) . 3_655 ?
O3C O3C C2C 41.0(7) 3_655 3_655 ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.078


