# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1504685'
_audit_update_record             
;
2016-09-16 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;
_chemical_name_mineral           ?nott300Vdegassed?
_cell_length_a                   15.13549(4)
_cell_length_b                   15.13549(4)
_cell_length_c                   12.06324(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2763.483(17)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-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
V V 8 0.68986(7) 0.31014(7) 0.5 1 1.00(3)
O1 O 8 0.7443(3) 0.25 0.625 1 1.01(5)
O2 O 16 0.89717(19) 0.29233(19) 0.9829(2) 1 1.01(5)
O3 O 16 0.6189(2) 0.3729(2) 0.3826(2) 1 1.01(5)
C1 C 16 0.5919(3) 0.3589(3) 0.7108(4) 1 1.63(7)
C2 C 16 0.5414(3) 0.4319(3) 0.7632(4) 1 1.63(7)
C3 C 8 0.5 0.5 0.7080(5) 1 1.63(7)
C4 C 16 0.5456(3) 0.4327(3) 0.8818(3) 1 1.63(7)
C5 C 8 0.5 0.5 0.9372(4) 1 1.63(7)
H3 H 8 0.5 0.5 0.631(3) 1 1.96(8)
H4 H 16 0.57318 0.38162 0.90735 1 1.96(8)
H1 H 8 0.806 0.25 0.625 1 1.96(8)
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1504689'
_audit_update_record             
;
2016-09-16 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;
_chemical_name_mineral           ?nott300Vdegassed?
_cell_length_a                   15.103452(43)
_cell_length_b                   15.103452(43)
_cell_length_c                   12.024677(44)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2743.000(18)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-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
V V 8 0.691700(50) 0.308300(50) 0.5 1 3.594(26)
O1 O 8 0.74484(22) 0.25 0.625 1 3.569(41)
O2 O 16 0.89838(15) 0.28970(14) 0.99408(24) 1 3.569(41)
O3 O 16 0.61952(17) 0.38196(16) 0.39128(17) 1 3.569(41)
C1 C 16 0.59118(29) 0.35994(25) 0.70153(32) 1 4.702(61)
C2 C 16 0.54461(26) 0.43393(27) 0.76011(42) 1 4.702(61)
C3 C 8 0.5 0.5 0.70346(43) 1 4.702(61)
C4 C 16 0.54733(30) 0.43311(28) 0.87925(28) 1 4.702(61)
C5 C 8 0.5 0.5 0.93621(33) 1 4.702(61)
H3 H 8 0.5 0.5 0.6261(32) 1 5.642(73)
H4 H 16 0.57318 0.38162 0.90735 1 5.642(73)
H1 H 8 0.806 0.25 0.625 1 5.642(73)
C6 C 16 0.2402(16) 0.0376(17) 0.3098(17) 0.4575(48) 18.91(51)
O4 O 16 0.25603(82) 0.96293(56) 0.3164(10) 0.4575(48) 18.91(51)
O5 O 16 0.22427(92) 0.1122(12) 0.3032(15) 0.4575(48) 18.91(51)
C7 C 16 0.2082(40) 0.1067(41) 0.0726(28) 0.3885(45) 32.83(85)
O6 O 16 0.2476(17) 0.1259(22) 0.1512(33) 0.3885(45) 32.83(85)
O7 O 16 0.1687(13) 0.0875(17) 0.9940(29) 0.3885(45) 32.83(85)
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1504687'
_audit_update_record             
;
2016-09-16 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;
_chemical_name_mineral           ?nott300Vdegassed?
_cell_length_a                   15.123591(35)
_cell_length_b                   15.123591(35)
_cell_length_c                   12.041979(34)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2754.278(15)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-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
V V 8 0.690800(48) 0.309200(48) 0.5 1 3.550(25)
O1 O 8 0.74625(22) 0.25 0.625 1 3.632(40)
O2 O 16 0.89849(15) 0.28984(13) 0.99324(22) 1 3.632(40)
O3 O 16 0.62073(17) 0.38260(16) 0.39037(16) 1 3.632(40)
C1 C 16 0.59003(29) 0.36026(24) 0.70240(30) 1 4.538(58)
C2 C 16 0.54299(25) 0.43307(26) 0.76040(40) 1 4.538(58)
C3 C 8 0.5 0.5 0.70380(40) 1 4.538(58)
C4 C 16 0.54626(29) 0.43256(27) 0.87937(27) 1 4.538(58)
C5 C 8 0.5 0.5 0.93619(32) 1 4.538(58)
H3 H 8 0.5 0.5 0.6266(31) 1 5.446(69)
H4 H 16 0.57318 0.38162 0.90735 1 5.446(69)
H1 H 8 0.806 0.25 0.625 1 5.446(69)
C6 C 16 0.7595(20) 0.5376(20) 0.9408(19) 0.4194(50) 20.45(61)
O4 O 16 0.74263(93) 0.46332(66) 0.9319(12) 0.4194(50) 20.45(61)
O5 O 16 0.7765(11) 0.6116(13) 0.9480(17) 0.4194(50) 20.45(61)
C7 C 16 0.8976(56) 0.7904(55) -0.0751(39) 0.2793(49) 32.7(12)
O6 O 16 0.8841(32) 0.7497(26) -0.1560(47) 0.2793(49) 32.7(12)
O7 O 16 0.9007(23) 0.8301(18) 0.0087(42) 0.2793(49) 32.7(12)
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1504692'
_audit_update_record             
;
2016-09-16 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;
_chemical_name_mineral           ?nott300Vdegassed?
_cell_length_a                   15.116456
_cell_length_b                   15.116456
_cell_length_c                   12.035455
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2750.18863
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-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
V V 8 0.69102(11) 0.30898(11) 0.5 1 6.94(8)
O1 O 8 0.7444(5) 0.25 0.625 1 6.71(10)
O2 O 16 0.8981(3) 0.2879(3) 0.9929(5) 1 6.71(10)
O3 O 16 0.6207(4) 0.3809(4) 0.3913(4) 1 6.71(10)
C1 C 16 0.5934(6) 0.3609(7) 0.7078(8) 1 8.42(18)
C2 C 16 0.5476(6) 0.4363(7) 0.7605(10) 1 8.42(18)
C3 C 8 0.5 0.5 0.7037(10) 1 8.42(18)
C4 C 16 0.5476(7) 0.4333(7) 0.8796(6) 1 8.42(18)
C5 C 8 0.5 0.5 0.9362(7) 1 8.42(18)
H3 H 8 0.5 0.5 0.626(7) 1 10.1(2)
H4 H 16 0.57318 0.38162 0.90735 1 10.1(2)
H1 H 8 0.806 0.25 0.625 1 10.1(2)
C6 C 16 0.760(3) 0.537(4) 0.943(3) 0.362(10) 15.1(10)
O4 O 16 0.7562(13) 0.4598(13) 0.9399(16) 0.362(10) 15.1(10)
O5 O 16 0.7647(17) 0.614(2) 0.9411(19) 0.362(10) 15.1(10)
C7 C 16 0.90(3) 0.79(2) -0.076(14) 0.229(13) 55(4)
O6 O 16 0.896(14) 0.748(9) -0.156(16) 0.229(13) 55(4)
O7 O 16 0.903(11) 0.829(8) 0.008(16) 0.229(13) 55(4)
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1504690'
_audit_update_record             
;
2016-09-16 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;
_chemical_name_mineral           ?nott300Vdegassed?
_cell_length_a                   15.09548(5)
_cell_length_b                   15.09548(5)
_cell_length_c                   12.01748(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2738.47(2)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-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
V V 8 0.69216(5) 0.30784(5) 0.5 1 2.89(3)
O1 O 8 0.7459(2) 0.25 0.625 1 2.73(4)
O2 O 16 0.89899(16) 0.29063(15) 0.9925(3) 1 2.73(4)
O3 O 16 0.61992(18) 0.38223(18) 0.39092(18) 1 2.73(4)
C1 C 16 0.5922(3) 0.3602(3) 0.7003(3) 1 3.86(6)
C2 C 16 0.5434(3) 0.4332(3) 0.7601(4) 1 3.86(6)
C3 C 8 0.5 0.5 0.7033(5) 1 3.86(6)
C4 C 16 0.5476(3) 0.4332(3) 0.8794(3) 1 3.86(6)
C5 C 8 0.5 0.5 0.9362(4) 1 3.86(6)
H3 H 8 0.5 0.5 0.626(3) 1 4.63(8)
H4 H 16 0.57318 0.38162 0.90735 1 4.63(8)
H1 H 8 0.806 0.25 0.625 1 4.63(8)
C6 C 16 0.760(2) 0.538(2) 0.937(2) 0.477(6) 21.5(7)
O4 O 16 0.7415(10) 0.4625(7) 0.9302(13) 0.477(6) 21.5(7)
O5 O 16 0.7793(11) 0.6127(13) 0.954(2) 0.477(6) 21.5(7)
C7 C 16 0.207(4) 0.100(4) 0.075(3) 0.453(5) 32.9(9)
O6 O 16 0.2484(17) 0.121(2) 0.154(4) 0.453(5) 32.9(9)
O7 O 16 0.1672(13) 0.0956(16) 0.992(3) 0.453(5) 32.9(9)
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1504693'
_audit_update_record             
;
2016-09-16 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;
_chemical_name_mineral           ?nott300Vdegassed?
_cell_length_a                   15.142282
_cell_length_b                   15.142282
_cell_length_c                   12.044911
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2761.76204
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-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
V V 8 0.68935(8) 0.31065(8) 0.5 1 4.11(4)
O1 O 8 0.7439(3) 0.25 0.625 1 4.41(7)
O2 O 16 0.8978(2) 0.2906(2) 0.9885(4) 1 4.41(7)
O3 O 16 0.6193(3) 0.3775(3) 0.3858(3) 1 4.41(7)
C1 C 16 0.5925(4) 0.3601(4) 0.7069(5) 1 5.38(10)
C2 C 16 0.5410(4) 0.4320(4) 0.7624(6) 1 5.38(10)
C3 C 8 0.5 0.5 0.7080(7) 1 5.38(10)
C4 C 16 0.5458(4) 0.4327(4) 0.8816(4) 1 5.38(10)
C5 C 8 0.5 0.5 0.9371(5) 1 5.38(10)
H3 H 8 0.5 0.5 0.631(4) 1 6.46(12)
H4 H 16 0.57318 0.38162 0.90735 1 6.46(12)
H1 H 8 0.806 0.25 0.625 1 6.46(12)
C6 C 16 0.7600(15) 0.537(2) 0.9451(16) 0.495(5) 12.5(4)
O4 O 16 0.7527(8) 0.4605(6) 0.9401(10) 0.495(5) 12.5(4)
O5 O 16 0.7722(9) 0.6135(12) 0.9459(13) 0.495(5) 12.5(4)
C7 C 16 0.207(3) 0.101(3) 0.075(2) 0.484(5) 21.3(6)
O6 O 16 0.2483(14) 0.1179(16) 0.154(2) 0.484(5) 21.3(6)
O7 O 16 0.1673(10) 0.0956(12) 0.992(3) 0.484(5) 21.3(6)
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1504686'
_audit_update_record             
;
2016-09-16 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;
_chemical_name_mineral           ?nott300Vdegassed?
_cell_length_a                   15.131783(31)
_cell_length_b                   15.131783(31)
_cell_length_c                   12.052324(28)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2759.631(13)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-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
V V 8 0.690570(50) 0.309430(50) 0.5 1 3.749(24)
O1 O 8 0.74830(21) 0.25 0.625 1 3.704(39)
O2 O 16 0.89895(15) 0.28981(14) 0.99186(21) 1 3.704(39)
O3 O 16 0.62028(16) 0.38135(16) 0.39090(17) 1 3.704(39)
C1 C 16 0.59304(29) 0.36025(24) 0.70179(29) 1 4.617(59)
C2 C 16 0.54000(25) 0.43078(26) 0.75990(36) 1 4.617(59)
C3 C 8 0.5 0.5 0.70384(39) 1 4.617(59)
C4 C 16 0.54135(26) 0.42957(25) 0.87919(26) 1 4.617(59)
C5 C 8 0.5 0.5 0.93588(31) 1 4.617(59)
H3 H 8 0.5 0.5 0.6267(31) 1 5.541(71)
H4 H 16 0.57318 0.38162 0.90735 1 5.541(71)
H1 H 8 0.806 0.25 0.625 1 5.541(71)
C6 C 16 0.7595(20) 0.5376(18) 0.9408(18) 0.3335(35) 15.81(55)
O4 O 16 0.74263(99) 0.46332(72) 0.9319(11) 0.3335(35) 15.81(55)
O5 O 16 0.7765(11) 0.6116(11) 0.9480(15) 0.3335(35) 15.81(55)
C7 C 16 0.8943(64) 0.7945(69) -0.0750(61) 0.1084(32) 17.3(14)
O6 O 16 0.8774(37) 0.7522(37) -0.1539(60) 0.1084(32) 17.3(14)
O7 O 16 0.8951(29) 0.8288(26) 0.0123(59) 0.1084(32) 17.3(14)
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1504688'
_audit_update_record             
;
2016-09-16 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;
_chemical_name_mineral           ?nott300Vdegassed?
_cell_length_a                   15.113338(40)
_cell_length_b                   15.113338(40)
_cell_length_c                   12.032735(39)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2748.433(17)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-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
V V 8 0.691230(50) 0.308770(50) 0.5 1 3.825(26)
O1 O 8 0.74470(22) 0.25 0.625 1 3.740(41)
O2 O 16 0.89912(15) 0.28965(14) 0.99401(24) 1 3.740(41)
O3 O 16 0.62005(17) 0.38197(16) 0.39104(17) 1 3.740(41)
C1 C 16 0.59123(29) 0.36045(25) 0.70242(31) 1 4.783(60)
C2 C 16 0.54327(26) 0.43316(27) 0.76017(42) 1 4.783(60)
C3 C 8 0.5 0.5 0.70333(42) 1 4.783(60)
C4 C 16 0.54678(30) 0.43276(28) 0.87918(28) 1 4.783(60)
C5 C 8 0.5 0.5 0.93620(33) 1 4.783(60)
H3 H 8 0.5 0.5 0.6260(32) 1 5.740(72)
H4 H 16 0.57318 0.38162 0.90735 1 5.740(72)
H1 H 8 0.806 0.25 0.625 1 5.740(72)
C6 C 16 0.7595(17) 0.5376(19) 0.9408(17) 0.4345(51) 18.54(53)
O4 O 16 0.74263(83) 0.46332(62) 0.9319(11) 0.4345(51) 18.54(53)
O5 O 16 0.77654(97) 0.6116(12) 0.9480(15) 0.4345(51) 18.54(53)
C7 C 16 0.8976(58) 0.7904(53) -0.0751(35) 0.3506(53) 37.9(11)
O6 O 16 0.8841(32) 0.7497(23) -0.1560(45) 0.3506(53) 37.9(11)
O7 O 16 0.9007(23) 0.8301(18) 0.0087(40) 0.3506(53) 37.9(11)
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1504691'
_audit_update_record             
;
2016-09-16 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;
_chemical_name_mineral           ?nott300Vdegassed?
_cell_length_a                   15.126742
_cell_length_b                   15.126742
_cell_length_c                   12.036289
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2754.12347
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-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
V V 8 0.69016(10) 0.30984(10) 0.5 1 6.64(8)
O1 O 8 0.7463(4) 0.25 0.625 1 5.98(10)
O2 O 16 0.8987(3) 0.2904(3) 0.9941(5) 1 5.98(10)
O3 O 16 0.6229(4) 0.3820(4) 0.3915(3) 1 5.98(10)
C1 C 16 0.5958(7) 0.3627(7) 0.7052(8) 1 8.43(18)
C2 C 16 0.5467(6) 0.4356(6) 0.7604(8) 1 8.43(18)
C3 C 8 0.5 0.5 0.7030(10) 1 8.43(18)
C4 C 16 0.5476(6) 0.4332(6) 0.8794(6) 1 8.43(18)
C5 C 8 0.5 0.5 0.9362(7) 1 8.43(18)
H3 H 8 0.5 0.5 0.626(6) 1 10.1(2)
H4 H 16 0.57318 0.38162 0.90735 1 10.1(2)
H1 H 8 0.806 0.25 0.625 1 10.1(2)
C6 C 16 0.7596(18) 0.537(2) 0.945(2) 0.483(7) 14.3(6)
O4 O 16 0.7528(11) 0.4608(7) 0.9402(12) 0.483(7) 14.3(6)
O5 O 16 0.7739(11) 0.6134(13) 0.9458(17) 0.483(7) 14.3(6)
C7 C 16 0.902(4) 0.795(4) -0.078(3) 0.467(7) 25.3(8)
O6 O 16 0.882(2) 0.7499(18) -0.153(3) 0.467(7) 25.3(8)
O7 O 16 0.9086(16) 0.8313(14) 0.008(3) 0.467(7) 25.3(8)
