# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_vL149SM_0m-5
_database_code_depnum_ccdc_archive 'CCDC 1403836'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   16.659(3)
_cell_length_b                   13.261(3)
_cell_length_c                   18.213(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.572(3)
_cell_angle_gamma                90
_cell_volume                     3988.14
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.456275 0.415818 0.067646
H1 H 0.504681 0.474978 0.073722
B2 B 0.376216 0.433405 0.004483
H2 H 0.368808 0.500812 -0.032851
B3 B 0.367613 0.443915 0.09698
H3 H 0.353099 0.518458 0.120975
B4 B 0.437632 0.356284 0.144844
H4 H 0.471526 0.371184 0.201079
B5 B 0.485415 0.291914 0.078824
H5 H 0.549613 0.265153 0.090281
B6 B 0.444588 0.33897 -0.009831
H6 H 0.480936 0.342925 -0.057289
B7 B 0.344163 0.310035 -0.023144
H7 H 0.313384 0.293297 -0.080281
B8 B 0.291729 0.377001 0.041072
H8 H 0.22776 0.403933 0.027602
B9 B 0.332668 0.332067 0.133032
H9 H 0.296475 0.331474 0.180676
B10 B 0.403409 0.236098 0.11815
H10 H 0.411768 0.170013 0.156696
B11 B 0.411031 0.224662 0.024686
H11 H 0.426108 0.150166 0.000953
B12 B 0.316796 0.246086 0.053419
H12 H 0.268227 0.187134 0.04781
MG1 Mg 0.953047 0.228573 0.105882
O1T O 1.00735 0.365655 0.143305
C1T C 1.07707 0.379442 0.199026
H1D H 1.12163 0.33363 0.189912
H1E H 1.0627 0.366119 0.249169
C2T C 1.10144 0.488089 0.191556
H2B H 1.07471 0.531992 0.225017
H2C H 1.16085 0.49617 0.202978
C3T C 1.07354 0.512203 0.113141
H3D H 1.11225 0.487592 0.080362
H3E H 1.06546 0.585647 0.105721
C4T C 0.994027 0.455669 0.099684
H4D H 0.949609 0.496238 0.115784
H4E H 0.980156 0.439036 0.046535
C1A C 0.901433 0.005158 0.055785
H1A H 0.871458 -0.051819 0.073046
H1B H 0.959613 -0.005182 0.070281
H1C H 0.890052 0.009981 0.00172
O2A O 0.877273 0.094906 0.087821
C3A C 0.794215 0.120739 0.059248
H3A H 0.757394 0.063681 0.065503
H3B H 0.789577 0.138257 0.006017
C4A C 0.773509 0.21246 0.105334
H4A H 0.717705 0.236022 0.08859
H4B H 0.777709 0.19445 0.158456
O5A O 0.831646 0.290254 0.093926
C6A C 0.803335 0.361494 0.034352
H6A H 0.747498 0.381573 0.03851
H6B H 0.805395 0.329163 -0.01375
H6C H 0.838221 0.421279 0.038547
C7A C 0.899056 0.269806 0.266983
H7A H 0.851953 0.235463 0.282429
H7B H 0.881577 0.332461 0.241146
H7C H 0.937918 0.285453 0.310706
O8A O 0.935766 0.207064 0.21941
C9A C 0.972424 0.119299 0.253695
H9A H 0.980066 0.128122 0.308146
H9B H 0.936475 0.060521 0.241566
C10A C 1.0473 0.101411 0.22942
H10B H 1.06069 0.02886 0.235164
H10C H 1.08973 0.140006 0.260704
O11A O 1.04715 0.129689 0.15396
C12A C 1.12115 0.112924 0.128498
H12B H 1.13226 0.040354 0.128418
H12C H 1.16416 0.147215 0.161086
H12D H 1.11915 0.13939 0.078051
C1B C 0.98724 0.237457 -0.005263
C2B C 1.06238 0.276915 -0.020434
H2A H 1.09833 0.301653 0.020426
C3B C 1.08767 0.28248 -0.088815
H3C H 1.13933 0.309488 -0.094415
C4B C 1.03681 0.248201 -0.149271
H4C H 1.0532 0.251232 -0.197245
C5B C 0.960984 0.208909 -0.140005
H5B H 0.924802 0.186721 -0.181563
C6B C 0.9395 0.202851 -0.069528
H6D H 0.888728 0.173107 -0.064132
C1S C 0.209421 0.280019 0.356012
C2S C 0.230102 0.380421 0.342318
H2S H 0.271314 0.394328 0.312327
C3S C 0.190805 0.458693 0.372245
H3S H 0.205793 0.52606 0.362637
C4S C 0.130325 0.442095 0.415757
H4S H 0.103997 0.496943 0.436168
C5S C 0.108976 0.343645 0.428925
H5S H 0.067478 0.32999 0.458655
C6S C 0.1483 0.265065 0.398623
H6S H 0.132341 0.197908 0.407678
C7S C 0.251963 0.195476 0.323293
H7D H 0.219023 0.134173 0.322661
H7E H 0.3045 0.183815 0.353165
H7F H 0.260311 0.212902 0.272558
C8S C 0.836736 0.502671 0.312585
C9S C 0.811964 0.547924 0.242891
H9S H 0.843183 0.601395 0.226557
C10S C 0.744349 0.516346 0.198864
H10A H 0.730236 0.547145 0.151839
C11S C 0.698621 0.445327 0.219344
H11S H 0.652934 0.423348 0.186474
C12S C 0.715945 0.400113 0.290116
H12A H 0.681266 0.35044 0.306531
C13S C 0.785717 0.431373 0.334541
H13A H 0.798487 0.401924 0.3822
C14S C 0.908077 0.53556 0.359294
H14A H 0.919426 0.489398 0.401403
H14B H 0.899408 0.603727 0.37749
H14C H 0.954109 0.536012 0.330882

#END
