# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# 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_Zr(BH4)4_8NH3_jianmei_20140512
_database_code_depnum_ccdc_archive 'CCDC 1036053'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;
_audit_creation_date             2014-11-21
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   PBCA
_symmetry_Int_Tables_number      61
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z+1/2
x+1/2,-y+1/2,-z
-x,-y,-z
x+1/2,y,-z+1/2
x,-y+1/2,z+1/2
-x+1/2,y+1/2,z
_cell_length_a                   16.7618
_cell_length_b                   14.2641
_cell_length_c                   13.6571
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Zr1 Zr 0.60119 0.06677 0.22751 0.01649 Uiso 1.00
B11 B 0.85875 0.27313 0.72004 0.02216 Uiso 1.00
H11a H 0.85144 0.19033 0.72576 0.02280 Uiso 1.00
H11b H 0.86171 0.30357 0.80109 0.02280 Uiso 1.00
H11c H 0.91752 0.28856 0.67389 0.02280 Uiso 1.00
H11d H 0.80280 0.30583 0.67867 0.02280 Uiso 1.00
B12 B 0.42744 0.86730 0.44908 0.02216 Uiso 1.00
H12a H 0.42192 0.79809 0.49725 0.02280 Uiso 1.00
H12b H 0.43077 0.93234 0.50349 0.02280 Uiso 1.00
H12c H 0.48530 0.85964 0.39922 0.02280 Uiso 1.00
H12d H 0.37033 0.87508 0.39795 0.02280 Uiso 1.00
B13 B 0.24956 0.88504 0.39135 0.02216 Uiso 1.00
H13a H 0.18613 0.91998 0.40546 0.02280 Uiso 1.00
H13b H 0.28001 0.87186 0.46885 0.02280 Uiso 1.00
H13c H 0.23897 0.81472 0.34630 0.02280 Uiso 1.00
H13d H 0.29017 0.93665 0.34442 0.02280 Uiso 1.00
B14 B 0.63800 0.44904 0.38392 0.02216 Uiso 1.00
H14a H 0.58874 0.43397 0.44467 0.02280 Uiso 1.00
H14b H 0.61420 0.51105 0.33348 0.02280 Uiso 1.00
H14c H 0.69852 0.46790 0.42501 0.02280 Uiso 1.00
H14d H 0.64797 0.38084 0.33525 0.02280 Uiso 1.00
N21 N 0.71743 0.99298 0.18429 0.02102 Uiso 1.00
H21a H 0.75638 0.99899 0.23842 0.02280 Uiso 1.00
H21b H 0.70013 0.92684 0.17870 0.02280 Uiso 1.00
H21c H 0.74266 0.01296 0.12216 0.02280 Uiso 1.00
N22 N 0.29742 0.85998 0.65711 0.02102 Uiso 1.00
H22a H 0.23978 0.87510 0.65634 0.02280 Uiso 1.00
H22b H 0.31835 0.86086 0.58933 0.02280 Uiso 1.00
H22c H 0.30536 0.79692 0.68576 0.02280 Uiso 1.00
N23 N 0.94985 0.04383 0.64018 0.02102 Uiso 1.00
H23a H 0.93922 0.11089 0.65351 0.02280 Uiso 1.00
H23b H 0.00639 0.02958 0.65496 0.02280 Uiso 1.00
H23c H 0.93890 0.03021 0.57038 0.02280 Uiso 1.00
N24 N 0.00632 0.65123 0.11337 0.02102 Uiso 1.00
H24a H 0.05280 0.63208 0.15338 0.02280 Uiso 1.00
H24b H 0.01460 0.63126 0.04469 0.02280 Uiso 1.00
H24c H 0.00043 0.72024 0.11592 0.02280 Uiso 1.00
N25 N 0.60890 0.95969 0.35619 0.02102 Uiso 1.00
H25a H 0.62235 0.90035 0.32241 0.02280 Uiso 1.00
H25b H 0.62956 0.95779 0.42407 0.02280 Uiso 1.00
H25c H 0.55024 0.96770 0.35751 0.02280 Uiso 1.00
N26 N 0.56345 0.27227 0.79207 0.02102 Uiso 1.00
H26a H 0.50801 0.27593 0.76735 0.02280 Uiso 1.00
H26b H 0.59833 0.24542 0.74073 0.02280 Uiso 1.00
H26c H 0.56507 0.23183 0.85095 0.02280 Uiso 1.00
N27 N 0.48236 0.04657 0.32369 0.02102 Uiso 1.00
H27a H 0.44555 0.08337 0.28202 0.02280 Uiso 1.00
H27b H 0.48197 0.98025 0.30233 0.02280 Uiso 1.00
H27c H 0.46488 0.05053 0.39281 0.02280 Uiso 1.00
N28 N 0.66211 0.16425 0.11400 0.02102 Uiso 1.00
H28a H 0.63603 0.22596 0.10530 0.02280 Uiso 1.00
H28b H 0.71766 0.17359 0.13660 0.02280 Uiso 1.00
H28c H 0.66238 0.13022 0.05082 0.02280 Uiso 1.00
