# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_EHU-30_O
_database_code_depnum_ccdc_archive 'CCDC 1894173'
loop_
_audit_author_name
_audit_author_address
'Ivan da Silva'
;ISIS Neutron and Muon Source - STFC
United Kingdom
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_chemical_formula_moiety         'C24 H12 O16 Zr3'
_chemical_formula_sum            'C24 H12 O16 Zr3'
_chemical_formula_weight         830.00
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   P63/mmc
_symmetry_cell_setting           hexagonal
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  ?
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_exptl_crystal_density_diffrn    1.10194
_diffrn_ambient_temperature      293
_diffrn_radiation_type           synchrotron
_diffrn_source                   Synchrotron
_diffrn_measurement_device_type  'Diamond I11 Powder Diffractometer'
_diffrn_radiation_wavelength     0.82448
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        5.13066143
_pd_proc_ls_prof_wR_factor       6.99872408
_pd_proc_ls_prof_wR_expected     1.67677939
_refine_ls_goodness_of_fit_all   4.17390871
_refine_ls_R_factor_all          3.41065556
_refine_ls_shift/su_max          0.001


_cell_length_a                   14.6690(4)
_cell_length_b                   14.6690(4)
_cell_length_c                   26.8478(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5003.1(5)

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,1/2+z
3 -y,x-y,z
4 -x,-y,1/2+z
5 -x+y,-x,z
6 y,-x+y,1/2+z
7 -y,-x,1/2-z
8 x-y,-y,-z
9 x,x-y,1/2-z
10 y,x,-z
11 -x+y,y,1/2-z
12 -x,-x+y,-z
13 -x,-y,-z
14 -x+y,-x,1/2-z
15 y,-x+y,-z
16 x,y,1/2-z
17 x-y,x,-z
18 -y,x-y,1/2-z
19 y,x,1/2+z
20 -x+y,y,z
21 -x,-x+y,1/2+z
22 -y,-x,z
23 x-y,-y,1/2+z
24 x,x-y,z

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zr1 Zr 12 0.8400(3) -0.08001(14) 0.05458(16) 1 1.29(7)
O1 O 12 0.8321(14) -0.0840(7) -0.0274(8) 1 0.5(4)
O2 O 4 1 0 0.0866(16) 1 0.5(4)
C1 C 24 0.5282(7) -0.0392(12) 0.0414(9) 1 7.2(4)
C2 C 12 0.597(3) 0 0 1 7.2(4)
C3 C 12 0.699(3) 0 0 1 7.2(4)
O3 O 24 0.723(3) -0.0350(12) 0.0371(10) 1 7.2(4)
H1 H 24 0.5500(10) -0.0696(18) 0.0735(9) 1 8.7(5)
C4 C 24 0.812(15) -0.21(3) 0.2245(10) 1 7.2(4)
C5 C 12 0.8935(17) -0.213(3) 0.199(2) 1 7.2(4)
C6 C 12 0.9019(17) -0.196(3) 0.1454(19) 1 7.2(4)
O4 O 24 0.84(2) -0.17(3) 0.124(4) 1 7.2(4)
H2 H 24 0.75(2) -0.20(4) 0.2050(15) 1 8.7(5)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 2.20(2) . . no
Zr1 O2 2.207(18) . . no
Zr1 O3 2.18(4) . . no
Zr1 O4 2.3(2) . . no
Zr1 O1 2.209(11) . 8_555 no
Zr1 O1 2.209(17) . 10_645 no
Zr1 O3 2.18(4) . 24_545 no
Zr1 O4 2.3(3) . 24_545 no
O3 C3 1.25(4) . . no
O4 C6 1.3(3) . . no
C1 C2 1.42(3) . . no
C1 C1 1.40(3) . 20_655 no
C2 C3 1.50(6) . . no
C4 C5 1.4(3) . . no
C4 C4 1.37(10) . 16_555 no
C5 C6 1.46(7) . . no
C1 H1 1.09(3) . . no
C4 H2 1.1(5) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zr1 O2 115.5(11) . . . no
O1 Zr1 O3 75.7(9) . . . no
O1 Zr1 O4 145(8) . . . no
O1 Zr1 O1 72.0(6) . . 8_555 no
O1 Zr1 O1 71.9(7) . . 10_645 no
O1 Zr1 O3 75.7(8) . . 24_545 no
O1 Zr1 O4 145(9) . . 24_545 no
O2 Zr1 O3 135.5(5) . . . no
O2 Zr1 O4 72(9) . . . no
O1 Zr1 O2 74.1(8) 8_555 . . no
O1 Zr1 O2 74.1(7) 10_645 . . no
O2 Zr1 O3 135.5(12) . . 24_545 no
O2 Zr1 O4 72(11) . . 24_545 no
O3 Zr1 O4 125(8) . . . no
O1 Zr1 O3 69.2(8) 8_555 . . no
O1 Zr1 O3 144.2(8) 10_645 . . no
O3 Zr1 O3 88.5(14) . . 24_545 no
O3 Zr1 O4 77(10) . . 24_545 no
O1 Zr1 O4 139(9) 8_555 . . no
O1 Zr1 O4 78(8) 10_645 . . no
O3 Zr1 O4 77(9) 24_545 . . no
O4 Zr1 O4 71(12) . . 24_545 no
O1 Zr1 O1 113.5(8) 8_555 . 10_645 no
O1 Zr1 O3 144.2(10) 8_555 . 24_545 no
O1 Zr1 O4 78(10) 8_555 . 24_545 no
O1 Zr1 O3 69.2(13) 10_645 . 24_545 no
O1 Zr1 O4 139(10) 10_645 . 24_545 no
O3 Zr1 O4 125(10) 24_545 . 24_545 no
Zr1 O1 Zr1 107.9(6) . . 8_555 no
Zr1 O1 Zr1 107.9(9) . . 10_645 no
Zr1 O1 Zr1 105.7(8) 8_555 . 10_645 no
Zr1 O2 Zr1 105.8(12) . . 3_645 no
Zr1 O2 Zr1 105.8(12) . . 5_765 no
Zr1 O2 Zr1 105.8(12) 3_645 . 5_765 no
Zr1 O3 C3 136(3) . . . no
Zr1 O4 C6 138.00 . . . no
C1 C1 C2 121(2) 20_655 . . no
C1 C2 C3 120.7(16) . . . no
C1 C2 C1 119(3) . . 8_555 no
C1 C2 C3 120.7(18) 8_555 . . no
O3 C3 C2 119(3) . . . no
O3 C3 O3 122(4) . . 8_555 no
O3 C3 C2 119(3) 8_555 . . no
C4 C4 C5 119.00 16_555 . . no
C4 C5 C6 119(9) . . . no
C4 C5 C4 122(12) . . 20_755 no
C4 C5 C6 118(9) 20_755 . . no
O4 C6 C5 119(11) . . . no
O4 C6 O4 118(19) . . 20_755 no
O4 C6 C5 119(11) 20_755 . . no
C2 C1 H1 120(2) . . . no
C1 C1 H1 120(2) 20_655 . . no
C5 C4 H2 123(17) . . . no
C4 C4 H2 118.00 16_555 . . no

loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
2.50000 5273.48900 4724.47235 0.00035
2.50500 5342.03300 4787.13385 0.00034
2.51000 5228.47600 4846.25644 0.00036
2.51500 5290.85100 4902.10448 0.00035
2.52000 5267.31800 4954.78273 0.00035
2.52500 5266.98700 5004.39366 0.00036
2.53000 5286.96500 5051.03755 0.00035
2.53500 5255.63300 5094.81247 0.00035
2.54000 5196.17900 5135.81432 0.00036
2.54500 5318.90600 5174.13948 0.00035
2.55000 5366.85200 5209.87458 0.00034
2.55500 5292.51900 5243.11186 0.00035
2.56000 5309.51700 5273.93901 0.00035
2.56500 5219.53100 5302.44176 0.00035
2.57000 5229.04500 5328.70391 0.00036
2.57500 5319.69500 5352.80735 0.00035
2.58000 5214.93700 5374.83212 0.00035
2.58500 5253.75500 5394.89125 0.00036
2.59000 5275.80500 5412.99255 0.00035
2.59500 5153.43300 5429.24344 0.00035
2.60000 5204.08600 5443.71783 0.00036
2.60500 5278.38000 5456.48697 0.00036
2.61000 5209.74400 5467.62039 0.00035
2.61500 5181.18600 5477.18602 0.00036
2.62000 5256.06200 5485.25019 0.00036
2.62500 5136.57000 5491.87762 0.00035
2.63000 5182.48500 5497.13151 0.00036
2.63500 5226.41500 5501.07356 0.00036
2.64000 5144.55500 5503.76396 0.00035
2.64500 5276.79900 5505.26145 0.00035
2.65000 5303.31500 5505.62334 0.00035
2.65500 5275.68500 5504.90556 0.00035
2.66000 5168.55700 5503.18170 0.00035
2.66500 5175.89500 5500.46686 0.00037
2.67000 5263.44600 5496.83196 0.00035
2.67500 5124.59100 5492.32759 0.00036
2.68000 5113.90900 5487.00306 0.00037
2.68500 5246.43800 5480.90648 0.00035
2.69000 5113.69000 5474.08470 0.00036
2.69500 5026.53000 5466.58341 0.00038
2.70000 5139.28400 5458.44713 0.00036
2.70500 5201.47100 5449.71924 0.00035
2.71000 5204.06300 5440.44202 0.00036
2.71500 5166.69500 5430.65664 0.00036
2.72000 5199.23700 5420.40322 0.00035
2.72500 5152.89100 5409.72082 0.00037
2.73000 5121.48700 5398.64751 0.00036
2.73500 5175.38500 5387.22033 0.00035
2.74000 5226.17500 5375.47538 0.00036
2.74500 5171.09700 5363.44780 0.00036
2.75000 5199.51800 5351.17178 0.00035
2.75500 5215.37200 5338.68063 0.00036
2.76000 5318.47600 5326.00678 0.00035
2.76500 5074.41600 5313.18177 0.00036
2.77000 5181.87700 5300.23634 0.00036
2.77500 5186.97500 5287.56781 0.00036
2.78000 5258.59700 5274.47109 0.00035
2.78500 5116.95900 5261.34126 0.00037
2.79000 5196.70700 5248.20590 0.00036
2.79500 5208.88100 5235.09184 0.00035
2.80000 5181.80000 5222.02520 0.00036
2.80500 5235.15000 5209.03142 0.00035
2.81000 5194.01800 5196.13524 0.00035
2.81500 5119.39600 5183.36078 0.00036
2.82000 5076.23300 5170.73149 0.00037
2.82500 5283.40900 5158.27023 0.00034
2.83000 5067.77300 5145.99928 0.00037
2.83500 5195.73200 5133.94031 0.00036
2.84000 5238.33700 5122.11447 0.00035
2.84500 5151.05000 5110.54237 0.00036
2.85000 5060.91300 5099.24410 0.00037
2.85500 5120.05000 5088.23926 0.00035
2.86000 5174.59100 5077.54698 0.00036
2.86500 5170.90300 5067.18593 0.00036
2.87000 5240.45900 5057.17437 0.00035
2.87500 5153.37400 5047.53013 0.00036
2.88000 5246.05600 5038.27064 0.00036
2.88500 5254.42900 5029.41297 0.00035
2.89000 4995.61900 5020.97386 0.00037
2.89500 5041.16600 5012.96967 0.00037
2.90000 5179.08200 5005.41651 0.00035
2.90500 5243.19300 4998.33016 0.00035
2.91000 5278.47600 4991.72616 0.00036
2.91500 5222.60200 4985.61979 0.00035
2.92000 5305.16700 4980.02612 0.00034
2.92500 5205.35000 4974.96001 0.00036
2.93000 5087.77200 4970.43616 0.00036
2.93500 5037.17000 4966.46911 0.00036
2.94000 5244.53800 4963.07327 0.00036
2.94500 5234.26000 4960.26296 0.00035
2.95000 5373.28100 4958.05240 0.00034
2.95500 5221.68100 4956.45578 0.00036
2.96000 5311.43000 4955.48725 0.00035
2.96500 5256.24900 4955.16097 0.00035
2.97000 5299.64100 4955.49114 0.00035
2.97500 5126.06500 4956.49199 0.00036
2.98000 5225.96500 4958.17788 0.00035
2.98500 5372.81700 4960.56325 0.00035
2.99000 5452.75700 4963.66273 0.00034
2.99500 5321.10400 4967.49112 0.00034
3.00000 5431.26700 4972.06343 0.00035
3.00500 5375.61000 4977.39495 0.00034
3.01000 5332.00300 4983.50127 0.00034
3.01500 5317.55400 4990.39830 0.00035
3.02000 5581.54100 4998.10233 0.00033
3.02500 5498.11500 5006.63009 0.00033
3.03000 5532.08400 5015.99876 0.00034
3.03500 5407.14400 5026.22605 0.00034
3.04000 5458.41900 5037.33022 0.00033
3.04500 5409.37100 5049.33017 0.00035
3.05000 5428.12100 5062.24547 0.00034
3.05500 5468.53000 5076.09643 0.00033
3.06000 5320.07100 5090.90415 0.00035
3.06500 5373.26400 5106.69061 0.00034
3.07000 5486.27700 5123.47872 0.00033
3.07500 5441.04200 5141.29242 0.00034
3.08000 5556.67100 5160.15672 0.00033
3.08500 5570.98900 5180.09782 0.00033
3.09000 5578.19400 5201.20242 0.00033
3.09500 5630.19900 5223.38101 0.00033
3.10000 5622.06100 5246.72302 0.00032
3.10500 5615.78500 5271.26037 0.00033
3.11000 5633.38400 5297.02666 0.00033
3.11500 5644.12400 5324.05731 0.00032
3.12000 5777.42500 5352.38971 0.00032
3.12500 5743.91500 5382.06338 0.00033
3.13000 5852.77100 5413.12010 0.00031
3.13500 5753.85300 5445.60410 0.00032
3.14000 5808.01300 5479.56222 0.00032
3.14500 5865.29300 5515.04414 0.00031
3.15000 5785.14100 5552.10256 0.00032
3.15500 5821.57600 5590.79346 0.00032
3.16000 5791.46100 5631.17635 0.00032
3.16500 5894.24300 5673.31450 0.00031
3.17000 6006.72300 5717.27530 0.00031
3.17500 6008.43900 5763.13051 0.00030
3.18000 5967.63800 5810.95667 0.00030
3.18500 6047.45100 5860.83541 0.00031
3.19000 6081.96000 5912.85395 0.00030
3.19500 6124.52900 5967.10546 0.00030
3.20000 6181.72400 6023.68962 0.00030
3.20500 6175.38200 6082.71310 0.00030
3.21000 6354.78900 6144.29022 0.00029
3.21500 6346.41600 6208.54354 0.00029
3.22000 6247.73300 6275.60458 0.00030
3.22500 6252.45800 6345.61463 0.00029
3.23000 6447.97600 6418.72563 0.00029
3.23500 6540.02500 6495.10106 0.00028
3.24000 6608.32700 6574.91708 0.00028
3.24500 6726.75500 6658.36367 0.00028
3.25000 6716.83300 6745.64595 0.00027
3.25500 6777.92100 6836.98565 0.00027
3.26000 6717.23000 6932.62273 0.00028
3.26500 6895.06700 7032.81718 0.00027
3.27000 6800.82900 7137.85113 0.00027
3.27500 6828.53000 7248.03105 0.00028
3.28000 7159.68900 7363.69032 0.00026
3.28500 7079.93300 7485.19212 0.00026
3.29000 7267.15100 7612.93259 0.00026
3.29500 7281.12300 7747.34439 0.00025
3.30000 7365.86600 7888.90073 0.00025
3.30500 7494.87500 8038.11976 0.00025
3.31000 7699.87500 8195.56952 0.00024
3.31500 7777.60800 8361.87345 0.00023
3.32000 7758.60100 8537.71635 0.00024
3.32500 7993.31000 8723.85110 0.00023
3.33000 7941.08400 8921.10593 0.00023
3.33500 8013.20800 9130.39236 0.00023
3.34000 8221.93400 9352.71386 0.00023
3.34500 8450.45200 9589.17517 0.00021
3.35000 8884.80500 9841.09234 0.00021
3.35500 8760.76600 10109.60344 0.00021
3.36000 9030.15100 10396.27924 0.00020
3.36500 9215.71000 10702.73568 0.00020
3.37000 9370.00800 11030.74566 0.00020
3.37500 9499.10200 11382.25136 0.00019
3.38000 9695.33500 11759.37636 0.00019
3.38500 10246.81000 12164.43725 0.00018
3.39000 10299.73600 12599.95401 0.00018
3.39500 10761.74000 13068.65840 0.00017
3.40000 11224.46900 13573.49906 0.00017
3.40500 11635.65100 14117.64162 0.00016
3.41000 12027.50700 14704.46146 0.00015
3.41500 12326.26700 15337.52579 0.00015
3.42000 12996.05800 16020.56068 0.00014
3.42500 13484.23800 16757.39714 0.00013
3.43000 14193.42700 17551.95548 0.00013
3.43500 15134.74900 18407.85614 0.00012
3.44000 16078.13400 19328.64970 0.00011
3.44500 16798.00600 20317.31212 0.00011
3.45000 17855.19500 21375.99345 0.00010
3.45500 19152.96400 22505.60243 0.00009
3.46000 20671.44600 23705.28065 0.00009
3.46500 21779.96700 24971.76121 0.00008
3.47000 23426.46400 26298.62261 0.00008
3.47500 25209.77200 27675.47506 0.00007
3.48000 26703.55100 29087.15497 0.00007
3.48500 28575.29100 30513.05312 0.00006
3.49000 29950.45600 31926.75600 0.00006
3.49500 31855.75400 33296.22247 0.00006
3.50000 33732.85700 34584.72432 0.00005
3.50500 35028.41800 35752.72044 0.00005
3.51000 36039.20800 36760.68792 0.00005
3.51500 37076.15800 37572.70547 0.00005
3.52000 38088.08700 38160.32342 0.00005
3.52500 38399.45300 38506.05226 0.00005
3.53000 38629.11400 38605.75906 0.00005
3.53500 38499.80400 38469.43608 0.00005
3.54000 37488.58100 38120.16685 0.00005
3.54500 36680.35700 37591.53984 0.00005
3.55000 35346.03900 36924.09484 0.00005
3.55500 34502.25900 36161.52361 0.00005
3.56000 33291.00400 35347.26888 0.00005
3.56500 32017.84100 34521.94491 0.00006
3.57000 30257.95300 33721.74170 0.00006
3.57500 30258.89400 32977.78907 0.00006
3.58000 28719.16900 32316.12126 0.00006
3.58500 27921.67600 31758.46057 0.00007
3.59000 27218.71700 31323.02271 0.00007
3.59500 27121.89300 31025.67125 0.00007
3.60000 26911.52600 30880.91693 0.00007
3.60500 26897.66400 30903.34593 0.00007
3.61000 27048.72000 31108.71909 0.00007
3.61500 27487.67100 31515.40343 0.00007
3.62000 28581.08600 32146.02543 0.00006
3.62500 29509.51700 33029.55418 0.00006
3.63000 30507.62600 34204.01592 0.00006
3.63500 32343.82300 35720.04390 0.00005
3.64000 34747.07900 37645.41271 0.00005
3.64500 37266.09000 40070.56462 0.00005
3.65000 40748.33900 43114.88570 0.00004
3.65500 45402.34300 46933.13875 0.00004
3.66000 51148.50100 51721.05125 0.00004
3.66500 58029.59200 57718.66601 0.00003
3.67000 67106.57400 65209.73762 0.00003
3.67500 78344.37700 74515.09135 0.00002
3.68000 92094.17300 85976.98021 0.00002
3.68500 108326.93900 99929.00718 0.00002
3.69000 128572.97200 116640.45045 0.00001
3.69500 150042.70000 136213.53638 0.00001
3.70000 174657.98200 158401.36128 0.00001
3.70500 198192.05000 182320.87760 0.00001
3.71000 220533.53800 206107.95690 0.00001
3.71500 237629.50800 226746.25328 0.00001
3.72000 247401.05000 240503.52084 0.00001
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