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

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

data_ml19067_0m
_database_code_depnum_ccdc_archive 'CCDC 1991206'
loop_
_audit_author_name
_audit_author_address
'Manuel Lechner'
;Institute of Inorganic Chemistry I, Ulm University
Germany
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_Int_Tables_number      13
_space_group_name_Hall           '-P 2yac'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 1/2+x,-y,1/2+z
_cell_length_a                   11.1534(9)
_cell_length_b                   11.3140(9)
_cell_length_c                   22.1194(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.504(3)
_cell_angle_gamma                90
_cell_volume                     2714.07
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 Ca 0.7500 0.5657(2) 0.2500
S1 S 0.5155(2) 0.7609(2) 0.27700(10)
S2 S 0.5932(2) 0.39927(19) 0.35352(11)
S3 S 0.6985(2) 0.72980(19) 0.38745(10)
S4 S 0.8511(2) 0.36960(19) 0.38001(11)
O1 O 0.8527(6) 0.4211(6) 0.3203(3)
O0AA O 0.5968(6) 0.7140(6) 0.2412(3)
O3 O 0.7673(6) 0.6565(6) 0.3539(3)
O4 O 0.6875(7) 0.6928(7) 0.4475(3)
O5 O 0.5987(6) 0.4696(6) 0.2998(3)
N1 N 0.5684(8) 0.7698(7) 0.3490(3)
F1 F 0.6070(8) 0.9704(6) 0.2633(4)
F2 F 0.4489(8) 0.9196(7) 0.1927(3)
N0AA N 0.7207(8) 0.3569(7) 0.3947(4)
F3 F 0.4272(8) 0.9715(7) 0.2832(4)
C2 C 0.5001(12) 0.9193(11) 0.2526(6)
O2 O 0.3936(7) 0.7184(9) 0.2640(4)
F4 F 0.8167(7) 0.9048(6) 0.3520(4)
F5 F 0.5722(7) 0.2173(6) 0.2804(4)
F6 F 0.7262(7) 0.9490(6) 0.4247(4)
F7 F 0.5178(9) 0.1858(7) 0.3651(4)
F8 F 0.8911(7) 0.8461(7) 0.4444(4)
F9 F 0.4010(7) 0.2861(8) 0.2926(4)
C3 C 0.7898(10) 0.8659(10) 0.4034(6)
C4 C 0.5163(11) 0.2627(10) 0.3204(6)
O6 O 0.5191(7) 0.4413(7) 0.3934(3)
O7 O 0.9370(7) 0.4141(7) 0.4326(3)
F10 F 0.8176(7) 0.1622(5) 0.3269(3)
F11 F 1.0073(6) 0.2115(6) 0.3622(4)
F12 F 0.8978(8) 0.1578(6) 0.4256(4)
C5 C 0.8956(10) 0.2152(9) 0.3723(5)
S1 S 0.9845(2) 0.7609(2) 0.22300(10)
S2 S 0.9068(2) 0.39927(19) 0.14648(11)
S3 S 0.8015(2) 0.72980(19) 0.11255(10)
S4 S 0.6489(2) 0.36960(19) 0.11999(11)
O1 O 0.6473(6) 0.4211(6) 0.1797(3)
O0AA O 0.9032(6) 0.7140(6) 0.2588(3)
O3 O 0.7327(6) 0.6565(6) 0.1461(3)
O4 O 0.8125(7) 0.6928(7) 0.0525(3)
O5 O 0.9013(6) 0.4696(6) 0.2002(3)
N1 N 0.9316(8) 0.7698(7) 0.1510(3)
F1 F 0.8930(8) 0.9704(6) 0.2367(4)
F2 F 1.0511(8) 0.9196(7) 0.3073(3)
N0AA N 0.7793(8) 0.3569(7) 0.1053(4)
F3 F 1.0728(8) 0.9715(7) 0.2168(4)
C2 C 0.9999(12) 0.9193(11) 0.2474(6)
O2 O 1.1064(7) 0.7184(9) 0.2360(4)
F4 F 0.6833(7) 0.9048(6) 0.1480(4)
F5 F 0.9278(7) 0.2173(6) 0.2196(4)
F6 F 0.7738(7) 0.9490(6) 0.0753(4)
F7 F 0.9822(9) 0.1858(7) 0.1349(4)
F8 F 0.6089(7) 0.8461(7) 0.0556(4)
F9 F 1.0990(7) 0.2861(8) 0.2074(4)
C3 C 0.7102(10) 0.8659(10) 0.0966(6)
C4 C 0.9837(11) 0.2627(10) 0.1796(6)
O6 O 0.9809(7) 0.4413(7) 0.1066(3)
O7 O 0.5630(7) 0.4141(7) 0.0674(3)
F10 F 0.6824(7) 0.1622(5) 0.1731(3)
F11 F 0.4927(6) 0.2115(6) 0.1378(4)
F12 F 0.6022(8) 0.1578(6) 0.0744(4)
C5 C 0.6044(10) 0.2152(9) 0.1277(5)
Ca1 Ca 0.7500 1.5657(2) 0.2500
S1 S 0.5155(2) 1.7609(2) 0.27700(10)
S2 S 0.5932(2) 1.39927(19) 0.35352(11)
S3 S 0.6985(2) 1.72980(19) 0.38745(10)
S4 S 0.8511(2) 1.36960(19) 0.38001(11)
O1 O 0.8527(6) 1.4211(6) 0.3203(3)
O0AA O 0.5968(6) 1.7140(6) 0.2412(3)
O3 O 0.7673(6) 1.6565(6) 0.3539(3)
O4 O 0.6875(7) 1.6928(7) 0.4475(3)
O5 O 0.5987(6) 1.4696(6) 0.2998(3)
N1 N 0.5684(8) 1.7698(7) 0.3490(3)
F1 F 0.6070(8) 1.9704(6) 0.2633(4)
F2 F 0.4489(8) 1.9196(7) 0.1927(3)
N0AA N 0.7207(8) 1.3569(7) 0.3947(4)
F3 F 0.4272(8) 1.9715(7) 0.2832(4)
C2 C 0.5001(12) 1.9193(11) 0.2526(6)
O2 O 0.3936(7) 1.7184(9) 0.2640(4)
F4 F 0.8167(7) 1.9048(6) 0.3520(4)
F5 F 0.5722(7) 1.2173(6) 0.2804(4)
F6 F 0.7262(7) 1.9490(6) 0.4247(4)
F7 F 0.5178(9) 1.1858(7) 0.3651(4)
F8 F 0.8911(7) 1.8461(7) 0.4444(4)
F9 F 0.4010(7) 1.2861(8) 0.2926(4)
C3 C 0.7898(10) 1.8659(10) 0.4034(6)
C4 C 0.5163(11) 1.2627(10) 0.3204(6)
O6 O 0.5191(7) 1.4413(7) 0.3934(3)
O7 O 0.9370(7) 1.4141(7) 0.4326(3)
F10 F 0.8176(7) 1.1622(5) 0.3269(3)
F11 F 1.0073(6) 1.2115(6) 0.3622(4)
F12 F 0.8978(8) 1.1578(6) 0.4256(4)
C5 C 0.8956(10) 1.2152(9) 0.3723(5)
S1 S 0.9845(2) 1.7609(2) 0.22300(10)
S2 S 0.9068(2) 1.39927(19) 0.14648(11)
S3 S 0.8015(2) 1.72980(19) 0.11255(10)
S4 S 0.6489(2) 1.36960(19) 0.11999(11)
O1 O 0.6473(6) 1.4211(6) 0.1797(3)
O0AA O 0.9032(6) 1.7140(6) 0.2588(3)
O3 O 0.7327(6) 1.6565(6) 0.1461(3)
O4 O 0.8125(7) 1.6928(7) 0.0525(3)
O5 O 0.9013(6) 1.4696(6) 0.2002(3)
N1 N 0.9316(8) 1.7698(7) 0.1510(3)
F1 F 0.8930(8) 1.9704(6) 0.2367(4)
F2 F 1.0511(8) 1.9196(7) 0.3073(3)
N0AA N 0.7793(8) 1.3569(7) 0.1053(4)
F3 F 1.0728(8) 1.9715(7) 0.2168(4)
C2 C 0.9999(12) 1.9193(11) 0.2474(6)
O2 O 1.1064(7) 1.7184(9) 0.2360(4)
F4 F 0.6833(7) 1.9048(6) 0.1480(4)
F5 F 0.9278(7) 1.2173(6) 0.2196(4)
F6 F 0.7738(7) 1.9490(6) 0.0753(4)
F7 F 0.9822(9) 1.1858(7) 0.1349(4)
F8 F 0.6089(7) 1.8461(7) 0.0556(4)
F9 F 1.0990(7) 1.2861(8) 0.2074(4)
C3 C 0.7102(10) 1.8659(10) 0.0966(6)
C4 C 0.9837(11) 1.2627(10) 0.1796(6)
O6 O 0.9809(7) 1.4413(7) 0.1066(3)
O7 O 0.5630(7) 1.4141(7) 0.0674(3)
F10 F 0.6824(7) 1.1622(5) 0.1731(3)
F11 F 0.4927(6) 1.2115(6) 0.1378(4)
F12 F 0.6022(8) 1.1578(6) 0.0744(4)
C5 C 0.6044(10) 1.2152(9) 0.1277(5)
Ca1 Ca 0.2500 0.4343(2) 0.7500
S1 S 0.4845(2) 0.2391(2) 0.72300(10)
S2 S 0.4068(2) 0.60073(19) 0.64648(11)
S3 S 0.3015(2) 0.27020(19) 0.61255(10)
S4 S 0.1489(2) 0.63040(19) 0.61999(11)
O1 O 0.1473(6) 0.5789(6) 0.6797(3)
O0AA O 0.4032(6) 0.2860(6) 0.7588(3)
O3 O 0.2327(6) 0.3435(6) 0.6461(3)
O4 O 0.3125(7) 0.3072(7) 0.5525(3)
O5 O 0.4013(6) 0.5304(6) 0.7002(3)
N1 N 0.4316(8) 0.2302(7) 0.6510(3)
F1 F 0.3930(8) 0.0296(6) 0.7367(4)
F2 F 0.5511(8) 0.0804(7) 0.8073(3)
N0AA N 0.2793(8) 0.6431(7) 0.6053(4)
F3 F 0.5728(8) 0.0285(7) 0.7168(4)
C2 C 0.4999(12) 0.0807(11) 0.7474(6)
O2 O 0.6064(7) 0.2816(9) 0.7360(4)
F4 F 0.1833(7) 0.0952(6) 0.6480(4)
F5 F 0.4278(7) 0.7827(6) 0.7196(4)
F6 F 0.2738(7) 0.0510(6) 0.5753(4)
F7 F 0.4822(9) 0.8142(7) 0.6349(4)
F8 F 0.1089(7) 0.1539(7) 0.5556(4)
F9 F 0.5990(7) 0.7139(8) 0.7074(4)
C3 C 0.2102(10) 0.1341(10) 0.5966(6)
C4 C 0.4837(11) 0.7373(10) 0.6796(6)
O6 O 0.4809(7) 0.5587(7) 0.6066(3)
O7 O 0.0630(7) 0.5859(7) 0.5674(3)
F10 F 0.1824(7) 0.8378(5) 0.6731(3)
F11 F -0.0073(6) 0.7885(6) 0.6378(4)
F12 F 0.1022(8) 0.8422(6) 0.5744(4)
C5 C 0.1044(10) 0.7848(9) 0.6277(5)
S1 S 0.0155(2) 0.2391(2) 0.77700(10)
S2 S 0.0932(2) 0.60073(19) 0.85352(11)
S3 S 0.1985(2) 0.27020(19) 0.88745(10)
S4 S 0.3511(2) 0.63040(19) 0.88001(11)
O1 O 0.3527(6) 0.5789(6) 0.8203(3)
O0AA O 0.0968(6) 0.2860(6) 0.7412(3)
O3 O 0.2673(6) 0.3435(6) 0.8539(3)
O4 O 0.1875(7) 0.3072(7) 0.9475(3)
O5 O 0.0987(6) 0.5304(6) 0.7998(3)
N1 N 0.0684(8) 0.2302(7) 0.8490(3)
F1 F 0.1070(8) 0.0296(6) 0.7633(4)
F2 F -0.0511(8) 0.0804(7) 0.6927(3)
N0AA N 0.2207(8) 0.6431(7) 0.8947(4)
F3 F -0.0728(8) 0.0285(7) 0.7832(4)
C2 C 0.0001(12) 0.0807(11) 0.7526(6)
O2 O -0.1064(7) 0.2816(9) 0.7640(4)
F4 F 0.3167(7) 0.0952(6) 0.8520(4)
F5 F 0.0722(7) 0.7827(6) 0.7804(4)
F6 F 0.2262(7) 0.0510(6) 0.9247(4)
F7 F 0.0178(9) 0.8142(7) 0.8651(4)
F8 F 0.3911(7) 0.1539(7) 0.9444(4)
F9 F -0.0990(7) 0.7139(8) 0.7926(4)
C3 C 0.2898(10) 0.1341(10) 0.9034(6)
C4 C 0.0163(11) 0.7373(10) 0.8204(6)
O6 O 0.0191(7) 0.5587(7) 0.8934(3)
O7 O 0.4370(7) 0.5859(7) 0.9326(3)
F10 F 0.3176(7) 0.8378(5) 0.8269(3)
F11 F 0.5073(6) 0.7885(6) 0.8622(4)
F12 F 0.3978(8) 0.8422(6) 0.9256(4)
C5 C 0.3956(10) 0.7848(9) 0.8723(5)
Ca1 Ca 0.2500 1.4343(2) 0.7500
S1 S 0.4845(2) 1.2391(2) 0.72300(10)
S2 S 0.4068(2) 1.60073(19) 0.64648(11)
S3 S 0.3015(2) 1.27020(19) 0.61255(10)
S4 S 0.1489(2) 1.63040(19) 0.61999(11)
O1 O 0.1473(6) 1.5789(6) 0.6797(3)
O0AA O 0.4032(6) 1.2860(6) 0.7588(3)
O3 O 0.2327(6) 1.3435(6) 0.6461(3)
O4 O 0.3125(7) 1.3072(7) 0.5525(3)
O5 O 0.4013(6) 1.5304(6) 0.7002(3)
N1 N 0.4316(8) 1.2302(7) 0.6510(3)
F1 F 0.3930(8) 1.0296(6) 0.7367(4)
F2 F 0.5511(8) 1.0804(7) 0.8073(3)
N0AA N 0.2793(8) 1.6431(7) 0.6053(4)
F3 F 0.5728(8) 1.0285(7) 0.7168(4)
C2 C 0.4999(12) 1.0807(11) 0.7474(6)
O2 O 0.6064(7) 1.2816(9) 0.7360(4)
F4 F 0.1833(7) 1.0952(6) 0.6480(4)
F5 F 0.4278(7) 1.7827(6) 0.7196(4)
F6 F 0.2738(7) 1.0510(6) 0.5753(4)
F7 F 0.4822(9) 1.8142(7) 0.6349(4)
F8 F 0.1089(7) 1.1539(7) 0.5556(4)
F9 F 0.5990(7) 1.7139(8) 0.7074(4)
C3 C 0.2102(10) 1.1341(10) 0.5966(6)
C4 C 0.4837(11) 1.7373(10) 0.6796(6)
O6 O 0.4809(7) 1.5587(7) 0.6066(3)
O7 O 0.0630(7) 1.5859(7) 0.5674(3)
F10 F 0.1824(7) 1.8378(5) 0.6731(3)
F11 F -0.0073(6) 1.7885(6) 0.6378(4)
F12 F 0.1022(8) 1.8422(6) 0.5744(4)
C5 C 0.1044(10) 1.7848(9) 0.6277(5)
S1 S 0.0155(2) 1.2391(2) 0.77700(10)
S2 S 0.0932(2) 1.60073(19) 0.85352(11)
S3 S 0.1985(2) 1.27020(19) 0.88745(10)
S4 S 0.3511(2) 1.63040(19) 0.88001(11)
O1 O 0.3527(6) 1.5789(6) 0.8203(3)
O0AA O 0.0968(6) 1.2860(6) 0.7412(3)
O3 O 0.2673(6) 1.3435(6) 0.8539(3)
O4 O 0.1875(7) 1.3072(7) 0.9475(3)
O5 O 0.0987(6) 1.5304(6) 0.7998(3)
N1 N 0.0684(8) 1.2302(7) 0.8490(3)
F1 F 0.1070(8) 1.0296(6) 0.7633(4)
F2 F -0.0511(8) 1.0804(7) 0.6927(3)
N0AA N 0.2207(8) 1.6431(7) 0.8947(4)
F3 F -0.0728(8) 1.0285(7) 0.7832(4)
C2 C 0.0001(12) 1.0807(11) 0.7526(6)
O2 O -0.1064(7) 1.2816(9) 0.7640(4)
F4 F 0.3167(7) 1.0952(6) 0.8520(4)
F5 F 0.0722(7) 1.7827(6) 0.7804(4)
F6 F 0.2262(7) 1.0510(6) 0.9247(4)
F7 F 0.0178(9) 1.8142(7) 0.8651(4)
F8 F 0.3911(7) 1.1539(7) 0.9444(4)
F9 F -0.0990(7) 1.7139(8) 0.7926(4)
C3 C 0.2898(10) 1.1341(10) 0.9034(6)
C4 C 0.0163(11) 1.7373(10) 0.8204(6)
O6 O 0.0191(7) 1.5587(7) 0.8934(3)
O7 O 0.4370(7) 1.5859(7) 0.9326(3)
F10 F 0.3176(7) 1.8378(5) 0.8269(3)
F11 F 0.5073(6) 1.7885(6) 0.8622(4)
F12 F 0.3978(8) 1.8422(6) 0.9256(4)
C5 C 0.3956(10) 1.7848(9) 0.8723(5)
N3 N 0.2597(8) 0.6329(8) 0.4283(4)
O8 O 0.2670(10) 0.9092(9) 0.4462(4)
C6 C 0.2313(10) 0.4231(11) 0.4123(6)
H6A H 0.1556 0.3869 0.4202
H6B H 0.2930 0.3601 0.4127
C7 C 0.2666(12) 0.6036(14) 0.3624(5)
H7A H 0.2237 0.6642 0.3329
H7B H 0.3533 0.5977 0.3590
C8 C 0.3564(12) 0.8394(13) 0.4290(6)
H8A H 0.4381 0.8780 0.4423
H8B H 0.3371 0.8306 0.3833
C9 C 0.1338(11) 0.6790(12) 0.4286(6)
H9A H 0.1126 0.7434 0.3983
H9B H 0.1332 0.7085 0.4701
H9C H 0.0733 0.6152 0.4173
C10 C 0.3602(12) 0.7180(13) 0.4595(6)
H10A H 0.4412 0.6813 0.4602
H10B H 0.3547 0.7290 0.5032
C11 C 0.2815(14) 0.5154(11) 0.4609(6)
H11A H 0.2382 0.5117 0.4952
H11B H 0.3707 0.5027 0.4784
C12 C 0.2725(17) 1.0280(13) 0.4256(7)
H12A H 0.2479 1.0305 0.3801
H12B H 0.3569 1.0579 0.4396
H12C H 0.2164 1.0773 0.4429
C13 C 0.2029(13) 0.4867(16) 0.3504(6)
H13A H 0.2343 0.4413 0.3191
H13B H 0.1128 0.4977 0.3351
N3 N 0.2597(8) 1.6329(8) 0.4283(4)
O8 O 0.2670(10) 1.9092(9) 0.4462(4)
C6 C 0.2313(10) 1.4231(11) 0.4123(6)
H6A H 0.1556 1.3869 0.4202
H6B H 0.2930 1.3601 0.4127
C7 C 0.2666(12) 1.6036(14) 0.3624(5)
H7A H 0.2237 1.6642 0.3329
H7B H 0.3533 1.5977 0.3590
C8 C 0.3564(12) 1.8394(13) 0.4290(6)
H8A H 0.4381 1.8780 0.4423
H8B H 0.3371 1.8306 0.3833
C9 C 0.1338(11) 1.6790(12) 0.4286(6)
H9A H 0.1126 1.7434 0.3983
H9B H 0.1332 1.7085 0.4701
H9C H 0.0733 1.6152 0.4173
C10 C 0.3602(12) 1.7180(13) 0.4595(6)
H10A H 0.4412 1.6813 0.4602
H10B H 0.3547 1.7290 0.5032
C11 C 0.2815(14) 1.5154(11) 0.4609(6)
H11A H 0.2382 1.5117 0.4952
H11B H 0.3707 1.5027 0.4784
C12 C 0.2725(17) 2.0280(13) 0.4256(7)
H12A H 0.2479 2.0305 0.3801
H12B H 0.3569 2.0579 0.4396
H12C H 0.2164 2.0773 0.4429
C13 C 0.2029(13) 1.4867(16) 0.3504(6)
H13A H 0.2343 1.4413 0.3191
H13B H 0.1128 1.4977 0.3351
N3 N 0.2403(8) 0.6329(8) 0.0717(4)
O8 O 0.2330(10) 0.9092(9) 0.0538(4)
C6 C 0.2687(10) 0.4231(11) 0.0877(6)
H6A H 0.3444 0.3869 0.0798
H6B H 0.2070 0.3601 0.0873
C7 C 0.2334(12) 0.6036(14) 0.1376(5)
H7A H 0.2763 0.6642 0.1671
H7B H 0.1467 0.5977 0.1410
C8 C 0.1436(12) 0.8394(13) 0.0710(6)
H8A H 0.0619 0.8780 0.0577
H8B H 0.1629 0.8306 0.1167
C9 C 0.3662(11) 0.6790(12) 0.0714(6)
H9A H 0.3874 0.7434 0.1017
H9B H 0.3668 0.7085 0.0299
H9C H 0.4267 0.6152 0.0827
C10 C 0.1398(12) 0.7180(13) 0.0405(6)
H10A H 0.0588 0.6813 0.0398
H10B H 0.1453 0.7290 -0.0032
C11 C 0.2185(14) 0.5154(11) 0.0391(6)
H11A H 0.2618 0.5117 0.0048
H11B H 0.1293 0.5027 0.0216
C12 C 0.2275(17) 1.0280(13) 0.0744(7)
H12A H 0.2521 1.0305 0.1199
H12B H 0.1431 1.0579 0.0604
H12C H 0.2836 1.0773 0.0571
C13 C 0.2971(13) 0.4867(16) 0.1496(6)
H13A H 0.2657 0.4413 0.1809
H13B H 0.3872 0.4977 0.1649
N3 N 0.2403(8) 0.6329(8) 1.0717(4)
O8 O 0.2330(10) 0.9092(9) 1.0538(4)
C6 C 0.2687(10) 0.4231(11) 1.0877(6)
H6A H 0.3444 0.3869 1.0798
H6B H 0.2070 0.3601 1.0873
C7 C 0.2334(12) 0.6036(14) 1.1376(5)
H7A H 0.2763 0.6642 1.1671
H7B H 0.1467 0.5977 1.1410
C8 C 0.1436(12) 0.8394(13) 1.0710(6)
H8A H 0.0619 0.8780 1.0577
H8B H 0.1629 0.8306 1.1167
C9 C 0.3662(11) 0.6790(12) 1.0714(6)
H9A H 0.3874 0.7434 1.1017
H9B H 0.3668 0.7085 1.0299
H9C H 0.4267 0.6152 1.0827
C10 C 0.1398(12) 0.7180(13) 1.0405(6)
H10A H 0.0588 0.6813 1.0398
H10B H 0.1453 0.7290 0.9968
C11 C 0.2185(14) 0.5154(11) 1.0391(6)
H11A H 0.2618 0.5117 1.0048
H11B H 0.1293 0.5027 1.0216
C12 C 0.2275(17) 1.0280(13) 1.0744(7)
H12A H 0.2521 1.0305 1.1199
H12B H 0.1431 1.0579 1.0604
H12C H 0.2836 1.0773 1.0571
C13 C 0.2971(13) 0.4867(16) 1.1496(6)
H13A H 0.2657 0.4413 1.1809
H13B H 0.3872 0.4977 1.1649
N3 N 0.2403(8) 1.6329(8) 0.0717(4)
O8 O 0.2330(10) 1.9092(9) 0.0538(4)
C6 C 0.2687(10) 1.4231(11) 0.0877(6)
H6A H 0.3444 1.3869 0.0798
H6B H 0.2070 1.3601 0.0873
C7 C 0.2334(12) 1.6036(14) 0.1376(5)
H7A H 0.2763 1.6642 0.1671
H7B H 0.1467 1.5977 0.1410
C8 C 0.1436(12) 1.8394(13) 0.0710(6)
H8A H 0.0619 1.8780 0.0577
H8B H 0.1629 1.8306 0.1167
C9 C 0.3662(11) 1.6790(12) 0.0714(6)
H9A H 0.3874 1.7434 0.1017
H9B H 0.3668 1.7085 0.0299
H9C H 0.4267 1.6152 0.0827
C10 C 0.1398(12) 1.7180(13) 0.0405(6)
H10A H 0.0588 1.6813 0.0398
H10B H 0.1453 1.7290 -0.0032
C11 C 0.2185(14) 1.5154(11) 0.0391(6)
H11A H 0.2618 1.5117 0.0048
H11B H 0.1293 1.5027 0.0216
C12 C 0.2275(17) 2.0280(13) 0.0744(7)
H12A H 0.2521 2.0305 0.1199
H12B H 0.1431 2.0579 0.0604
H12C H 0.2836 2.0773 0.0571
C13 C 0.2971(13) 1.4867(16) 0.1496(6)
H13A H 0.2657 1.4413 0.1809
H13B H 0.3872 1.4977 0.1649
N3 N 0.2403(8) 1.6329(8) 1.0717(4)
O8 O 0.2330(10) 1.9092(9) 1.0538(4)
C6 C 0.2687(10) 1.4231(11) 1.0877(6)
H6A H 0.3444 1.3869 1.0798
H6B H 0.2070 1.3601 1.0873
C7 C 0.2334(12) 1.6036(14) 1.1376(5)
H7A H 0.2763 1.6642 1.1671
H7B H 0.1467 1.5977 1.1410
C8 C 0.1436(12) 1.8394(13) 1.0710(6)
H8A H 0.0619 1.8780 1.0577
H8B H 0.1629 1.8306 1.1167
C9 C 0.3662(11) 1.6790(12) 1.0714(6)
H9A H 0.3874 1.7434 1.1017
H9B H 0.3668 1.7085 1.0299
H9C H 0.4267 1.6152 1.0827
C10 C 0.1398(12) 1.7180(13) 1.0405(6)
H10A H 0.0588 1.6813 1.0398
H10B H 0.1453 1.7290 0.9968
C11 C 0.2185(14) 1.5154(11) 1.0391(6)
H11A H 0.2618 1.5117 1.0048
H11B H 0.1293 1.5027 1.0216
C12 C 0.2275(17) 2.0280(13) 1.0744(7)
H12A H 0.2521 2.0305 1.1199
H12B H 0.1431 2.0579 1.0604
H12C H 0.2836 2.0773 1.0571
C13 C 0.2971(13) 1.4867(16) 1.1496(6)
H13A H 0.2657 1.4413 1.1809
H13B H 0.3872 1.4977 1.1649
N3 N 0.7403(8) 0.3671(8) 0.5717(4)
O8 O 0.7330(10) 0.0908(9) 0.5538(4)
C6 C 0.7687(10) 0.5769(11) 0.5877(6)
H6A H 0.8444 0.6131 0.5798
H6B H 0.7070 0.6399 0.5873
C7 C 0.7334(12) 0.3964(14) 0.6376(5)
H7A H 0.7763 0.3358 0.6671
H7B H 0.6467 0.4023 0.6410
C8 C 0.6436(12) 0.1606(13) 0.5710(6)
H8A H 0.5619 0.1220 0.5577
H8B H 0.6629 0.1694 0.6167
C9 C 0.8662(11) 0.3210(12) 0.5714(6)
H9A H 0.8874 0.2566 0.6017
H9B H 0.8668 0.2915 0.5299
H9C H 0.9267 0.3848 0.5827
C10 C 0.6398(12) 0.2820(13) 0.5405(6)
H10A H 0.5588 0.3187 0.5398
H10B H 0.6453 0.2710 0.4968
C11 C 0.7185(14) 0.4846(11) 0.5391(6)
H11A H 0.7618 0.4883 0.5048
H11B H 0.6293 0.4973 0.5216
C12 C 0.7275(17) -0.0280(13) 0.5744(7)
H12A H 0.7521 -0.0305 0.6199
H12B H 0.6431 -0.0579 0.5604
H12C H 0.7836 -0.0773 0.5571
C13 C 0.7971(13) 0.5133(16) 0.6496(6)
H13A H 0.7657 0.5587 0.6809
H13B H 0.8872 0.5023 0.6649
N3 N 0.7403(8) 1.3671(8) 0.5717(4)
O8 O 0.7330(10) 1.0908(9) 0.5538(4)
C6 C 0.7687(10) 1.5769(11) 0.5877(6)
H6A H 0.8444 1.6131 0.5798
H6B H 0.7070 1.6399 0.5873
C7 C 0.7334(12) 1.3964(14) 0.6376(5)
H7A H 0.7763 1.3358 0.6671
H7B H 0.6467 1.4023 0.6410
C8 C 0.6436(12) 1.1606(13) 0.5710(6)
H8A H 0.5619 1.1220 0.5577
H8B H 0.6629 1.1694 0.6167
C9 C 0.8662(11) 1.3210(12) 0.5714(6)
H9A H 0.8874 1.2566 0.6017
H9B H 0.8668 1.2915 0.5299
H9C H 0.9267 1.3848 0.5827
C10 C 0.6398(12) 1.2820(13) 0.5405(6)
H10A H 0.5588 1.3187 0.5398
H10B H 0.6453 1.2710 0.4968
C11 C 0.7185(14) 1.4846(11) 0.5391(6)
H11A H 0.7618 1.4883 0.5048
H11B H 0.6293 1.4973 0.5216
C12 C 0.7275(17) 0.9720(13) 0.5744(7)
H12A H 0.7521 0.9695 0.6199
H12B H 0.6431 0.9421 0.5604
H12C H 0.7836 0.9227 0.5571
C13 C 0.7971(13) 1.5133(16) 0.6496(6)
H13A H 0.7657 1.5587 0.6809
H13B H 0.8872 1.5023 0.6649
N3 N 0.7597(8) 0.3671(8) -0.0717(4)
O8 O 0.7670(10) 0.0908(9) -0.0538(4)
C6 C 0.7313(10) 0.5769(11) -0.0877(6)
H6A H 0.6556 0.6131 -0.0798
H6B H 0.7930 0.6399 -0.0873
C7 C 0.7666(12) 0.3964(14) -0.1376(5)
H7A H 0.7237 0.3358 -0.1671
H7B H 0.8533 0.4023 -0.1410
C8 C 0.8564(12) 0.1606(13) -0.0710(6)
H8A H 0.9381 0.1220 -0.0577
H8B H 0.8371 0.1694 -0.1167
C9 C 0.6338(11) 0.3210(12) -0.0714(6)
H9A H 0.6126 0.2566 -0.1017
H9B H 0.6332 0.2915 -0.0299
H9C H 0.5733 0.3848 -0.0827
C10 C 0.8602(12) 0.2820(13) -0.0405(6)
H10A H 0.9412 0.3187 -0.0398
H10B H 0.8547 0.2710 0.0032
C11 C 0.7815(14) 0.4846(11) -0.0391(6)
H11A H 0.7382 0.4883 -0.0048
H11B H 0.8707 0.4973 -0.0216
C12 C 0.7725(17) -0.0280(13) -0.0744(7)
H12A H 0.7479 -0.0305 -0.1199
H12B H 0.8569 -0.0579 -0.0604
H12C H 0.7164 -0.0773 -0.0571
C13 C 0.7029(13) 0.5133(16) -0.1496(6)
H13A H 0.7343 0.5587 -0.1809
H13B H 0.6128 0.5023 -0.1649
N3 N 0.7597(8) 0.3671(8) 0.9283(4)
O8 O 0.7670(10) 0.0908(9) 0.9462(4)
C6 C 0.7313(10) 0.5769(11) 0.9123(6)
H6A H 0.6556 0.6131 0.9202
H6B H 0.7930 0.6399 0.9127
C7 C 0.7666(12) 0.3964(14) 0.8624(5)
H7A H 0.7237 0.3358 0.8329
H7B H 0.8533 0.4023 0.8590
C8 C 0.8564(12) 0.1606(13) 0.9290(6)
H8A H 0.9381 0.1220 0.9423
H8B H 0.8371 0.1694 0.8833
C9 C 0.6338(11) 0.3210(12) 0.9286(6)
H9A H 0.6126 0.2566 0.8983
H9B H 0.6332 0.2915 0.9701
H9C H 0.5733 0.3848 0.9173
C10 C 0.8602(12) 0.2820(13) 0.9595(6)
H10A H 0.9412 0.3187 0.9602
H10B H 0.8547 0.2710 1.0032
C11 C 0.7815(14) 0.4846(11) 0.9609(6)
H11A H 0.7382 0.4883 0.9952
H11B H 0.8707 0.4973 0.9784
C12 C 0.7725(17) -0.0280(13) 0.9256(7)
H12A H 0.7479 -0.0305 0.8801
H12B H 0.8569 -0.0579 0.9396
H12C H 0.7164 -0.0773 0.9429
C13 C 0.7029(13) 0.5133(16) 0.8504(6)
H13A H 0.7343 0.5587 0.8191
H13B H 0.6128 0.5023 0.8351
N3 N 0.7597(8) 1.3671(8) -0.0717(4)
O8 O 0.7670(10) 1.0908(9) -0.0538(4)
C6 C 0.7313(10) 1.5769(11) -0.0877(6)
H6A H 0.6556 1.6131 -0.0798
H6B H 0.7930 1.6399 -0.0873
C7 C 0.7666(12) 1.3964(14) -0.1376(5)
H7A H 0.7237 1.3358 -0.1671
H7B H 0.8533 1.4023 -0.1410
C8 C 0.8564(12) 1.1606(13) -0.0710(6)
H8A H 0.9381 1.1220 -0.0577
H8B H 0.8371 1.1694 -0.1167
C9 C 0.6338(11) 1.3210(12) -0.0714(6)
H9A H 0.6126 1.2566 -0.1017
H9B H 0.6332 1.2915 -0.0299
H9C H 0.5733 1.3848 -0.0827
C10 C 0.8602(12) 1.2820(13) -0.0405(6)
H10A H 0.9412 1.3187 -0.0398
H10B H 0.8547 1.2710 0.0032
C11 C 0.7815(14) 1.4846(11) -0.0391(6)
H11A H 0.7382 1.4883 -0.0048
H11B H 0.8707 1.4973 -0.0216
C12 C 0.7725(17) 0.9720(13) -0.0744(7)
H12A H 0.7479 0.9695 -0.1199
H12B H 0.8569 0.9421 -0.0604
H12C H 0.7164 0.9227 -0.0571
C13 C 0.7029(13) 1.5133(16) -0.1496(6)
H13A H 0.7343 1.5587 -0.1809
H13B H 0.6128 1.5023 -0.1649
N3 N 0.7597(8) 1.3671(8) 0.9283(4)
O8 O 0.7670(10) 1.0908(9) 0.9462(4)
C6 C 0.7313(10) 1.5769(11) 0.9123(6)
H6A H 0.6556 1.6131 0.9202
H6B H 0.7930 1.6399 0.9127
C7 C 0.7666(12) 1.3964(14) 0.8624(5)
H7A H 0.7237 1.3358 0.8329
H7B H 0.8533 1.4023 0.8590
C8 C 0.8564(12) 1.1606(13) 0.9290(6)
H8A H 0.9381 1.1220 0.9423
H8B H 0.8371 1.1694 0.8833
C9 C 0.6338(11) 1.3210(12) 0.9286(6)
H9A H 0.6126 1.2566 0.8983
H9B H 0.6332 1.2915 0.9701
H9C H 0.5733 1.3848 0.9173
C10 C 0.8602(12) 1.2820(13) 0.9595(6)
H10A H 0.9412 1.3187 0.9602
H10B H 0.8547 1.2710 1.0032
C11 C 0.7815(14) 1.4846(11) 0.9609(6)
H11A H 0.7382 1.4883 0.9952
H11B H 0.8707 1.4973 0.9784
C12 C 0.7725(17) 0.9720(13) 0.9256(7)
H12A H 0.7479 0.9695 0.8801
H12B H 0.8569 0.9421 0.9396
H12C H 0.7164 0.9227 0.9429
C13 C 0.7029(13) 1.5133(16) 0.8504(6)
H13A H 0.7343 1.5587 0.8191
H13B H 0.6128 1.5023 0.8351

#END
