# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_glu_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1418502'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   7.7477(17)
_cell_length_b                   11.018(2)
_cell_length_c                   21.427(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.865(4)
_cell_angle_gamma                90
_cell_volume                     1828.89
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.9943(7) 0.2158(6) 0.69975(18)
O2 O 1.1788(6) 0.2889(5) 0.62908(18)
O3 O 0.8585(5) 0.3080(4) 0.50716(15)
O4 O 0.9432(6) 0.4698(5) 0.45223(19)
O5 O 0.3680(6) 0.3997(6) 0.3674(2)
O6 O 0.5377(5) 0.4441(4) 0.44775(18)
O16 O 0.7678(6) 0.2910(6) 0.6397(2)
O17 O 0.5615(7) 0.6338(5) 0.5450(3)
N4 N 0.7144(8) 0.5817(7) 0.5716(3)
C2 C 1.2638(13) 0.1102(8) 0.6877(4)
H2A H 1.2592 0.0736 0.7284
H2B H 1.3820 0.1219 0.6765
H2C H 1.2080 0.0580 0.6578
C3 C 1.2496(12) 0.3139(9) 0.7365(3)
H3A H 1.1824 0.3870 0.7381
H3B H 1.3660 0.3334 0.7255
H3C H 1.2494 0.2752 0.7767
C4 C 1.1733(10) 0.2303(7) 0.6888(3)
C5 C 1.0352(8) 0.2445(6) 0.5935(3)
H5 H 1.0650 0.1787 0.5648
C6 C 0.9055(10) 0.2073(8) 0.6428(3)
H6 H 0.8642 0.1243 0.6355
C7 C 0.9530(8) 0.3526(6) 0.5614(3)
H7 H 1.0390 0.4136 0.5501
C8 C 0.8322(8) 0.3992(7) 0.6106(3)
H8 H 0.8984 0.4463 0.6415
C9 C 0.6866(8) 0.4732(8) 0.5871(3)
C10 C 0.5052(9) 0.4327(9) 0.5763(3)
H10A H 0.4451 0.4217 0.6153
H10B H 0.4999 0.3581 0.5524
C11 C 0.4324(9) 0.5403(8) 0.5390(3)
H11 H 0.3263 0.5684 0.5588
C12 C 0.3947(8) 0.5145(8) 0.4726(3)
H12A H 0.2881 0.4689 0.4685
H12B H 0.3817 0.5898 0.4496
C13 C 0.5031(8) 0.3897(7) 0.3938(3)
C14 C 0.6478(8) 0.3163(6) 0.3703(3)
C15 C 0.6179(9) 0.2529(7) 0.3147(3)
H15 H 0.5102 0.2587 0.2952
C16 C 0.7412(10) 0.1831(7) 0.2882(3)
H16 H 0.7178 0.1426 0.2509
C17 C 0.8992(9) 0.1725(7) 0.3163(3)
H17 H 0.9838 0.1245 0.2984
C18 C 0.9334(8) 0.2328(7) 0.3712(3)
H18 H 1.0415 0.2250 0.3902
C19 C 0.8099(7) 0.3049(5) 0.3988(2)
C20 C 0.8722(7) 0.3743(6) 0.4548(2)
O8 O 0.7901(5) 0.5503(4) 0.88523(17)
O9 O 0.9767(5) 0.5129(4) 0.80930(16)
O10 O 1.2052(5) 0.5732(5) 0.87282(18)
O11 O 1.1090(5) 0.5698(4) 1.00693(16)
O12 O 1.0105(6) 0.7227(4) 1.06475(17)
O13 O 1.5972(7) 0.6091(8) 1.1447(3)
O14 O 1.4279(6) 0.6850(5) 1.0707(2)
O15 O 1.4168(7) 0.8926(6) 0.9831(3)
N2 N 1.2602(8) 0.8484(6) 0.9571(3)
C21 C 0.7003(10) 0.5915(8) 0.7809(3)
H21A H 0.5797 0.5892 0.7905
H21B H 0.7157 0.5676 0.7382
H21C H 0.7433 0.6725 0.7868
C22 C 0.7355(12) 0.3781(8) 0.8177(3)
H22A H 0.8005 0.3281 0.8462
H22B H 0.7515 0.3497 0.7758
H22C H 0.6153 0.3742 0.8277
C23 C 0.7967(9) 0.5066(6) 0.8229(2)
C24 C 1.0715(8) 0.4898(6) 0.8648(2)
H24 H 1.1149 0.4063 0.8657
C25 C 0.9420(8) 0.5121(6) 0.9171(2)
H25 H 0.9237 0.4404 0.9432
C26 C 1.1383(8) 0.6752(6) 0.9069(3)
H26 H 1.0733 0.7284 0.8784
C27 C 1.0160(8) 0.6180(6) 0.9532(3)
H27 H 0.9256 0.6750 0.9657
C28 C 1.2876(8) 0.7435(7) 0.9347(3)
C29 C 1.4684(9) 0.7008(9) 0.9403(4)
H29A H 1.5250 0.7011 0.9002
H29B H 1.4751 0.6201 0.9582
C30 C 1.5441(10) 0.7946(10) 0.9836(4)
H30 H 1.6522 0.8248 0.9662
C31 C 1.5770(10) 0.7527(11) 1.0484(4)
H31A H 1.6785 0.7012 1.0496
H31B H 1.5986 0.8220 1.0753
C32 C 1.4575(10) 0.6163(8) 1.1204(3)
C33 C 1.3046(9) 0.5532(7) 1.1437(3)
C34 C 1.3269(13) 0.4878(9) 1.1996(4)
H34 H 1.4363 0.4821 1.2178
C35 C 1.1906(14) 0.4325(8) 1.2276(3)
H35 H 1.2079 0.3921 1.2653
C36 C 1.0306(12) 0.4357(8) 1.2014(3)
H36 H 0.9390 0.3970 1.2206
C37 C 1.0046(10) 0.4968(7) 1.1460(3)
H37 H 0.8950 0.4981 1.1277
C38 C 1.1400(8) 0.5567(6) 1.1168(3)
C39 C 1.0854(7) 0.6294(6) 1.0612(2)

#END
_exptl_crystal_colour            colorless
_chemical_melting_point          449-451
####################################################################### 
# 
# 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_jh_akb25hb_nov14_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1418503'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
_cell_length_a                   21.5800(14)
_cell_length_b                   7.9030(4)
_cell_length_c                   12.3258(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.122(4)
_cell_angle_gamma                90
_cell_volume                     2100.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.08770(8) 0.6476(2) 0.93006(14)
O5 O 0.27316(7) 0.5887(2) 0.79488(12)
O7 O 0.41590(9) 0.4302(2) 0.57724(13)
O3 O 0.16355(9) 0.4416(2) 0.91095(15)
O2 O 0.12370(8) 0.7841(2) 0.78550(14)
O6 O 0.29658(8) 0.5991(3) 0.61813(13)
O8 O 0.42024(10) 0.6760(3) 0.48577(14)
O4 O 0.27210(10) 0.0484(2) 0.81280(17)
N1 N 0.23921(11) 0.1856(3) 0.85703(19)
C17 C 0.47884(11) 0.7549(3) 0.7123(2)
H17 H 0.5112 0.7584 0.6645
C22 C 0.31191(10) 0.6155(2) 0.71289(17)
C18 C 0.48632(12) 0.8257(3) 0.8142(2)
H18 H 0.5239 0.8757 0.8350
C21 C 0.37417(10) 0.6751(2) 0.75283(17)
C16 C 0.42304(10) 0.6782(3) 0.68059(17)
C15 C 0.41824(10) 0.5989(3) 0.56949(18)
C3 C 0.07715(12) 0.7953(3) 0.8649(2)
C20 C 0.38211(11) 0.7486(3) 0.85529(18)
H20 H 0.3497 0.7478 0.9030
C7 C 0.17607(11) 0.4235(3) 0.79853(19)
H7 H 0.1365 0.4140 0.7572
C19 C 0.43819(12) 0.8228(3) 0.88605(19)
H19 H 0.4436 0.8707 0.9547
C4 C 0.15210(11) 0.6126(3) 0.93396(18)
H4 H 0.1714 0.6458 1.0040
C8 C 0.21358(11) 0.2682(3) 0.7789(2)
C6 C 0.20756(10) 0.5900(3) 0.76701(18)
H6 H 0.1996 0.6169 0.6901
C10 C 0.27324(13) 0.0667(3) 0.6948(2)
H10 H 0.2618 -0.0411 0.6601
C11 C 0.33783(12) 0.1181(3) 0.6619(2)
H11A H 0.3685 0.0513 0.7024
H11B H 0.3448 0.2362 0.6800
C14 C 0.41228(15) 0.3383(4) 0.4745(2)
H14A H 0.4489 0.3611 0.4336
H14B H 0.3762 0.3751 0.4316
C5 C 0.17776(11) 0.7181(3) 0.8401(2)
H5 H 0.2066 0.8067 0.8653
C12 C 0.34589(14) 0.0924(4) 0.5409(2)
H12A H 0.3128 0.1520 0.5017
H12B H 0.3411 -0.0271 0.5248
C2 C 0.01407(14) 0.7825(4) 0.8094(3)
H2A H 0.0118 0.6810 0.7667
H2B H 0.0072 0.8789 0.7631
H2C H -0.0171 0.7793 0.8630
C9 C 0.22316(14) 0.1986(4) 0.6680(2)
H9A H 0.2377 0.2847 0.6189
H9B H 0.1857 0.1472 0.6371
C13 C 0.40775(14) 0.1515(3) 0.4977(2)
H13A H 0.4405 0.1215 0.5503
H13B H 0.4153 0.0901 0.4314
C1 C 0.08650(17) 0.9543(4) 0.9322(3)
H1A H 0.0538 0.9639 0.9825
H1B H 0.0859 1.0512 0.8852
H1C H 0.1257 0.9485 0.9714

#END
_exptl_crystal_colour            colorless
_chemical_melting_point          500-502
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform-hexane'
