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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mil53Alnarrow
_audit_creation_date             2014-04-03
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   C2/C
_symmetry_Int_Tables_number      15
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z+1/2
_cell_length_a                   19.6330
_cell_length_b                   7.1600
_cell_length_c                   6.5590
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.2900
_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
O1 O 0.05917 0.16814 1.46108 0.00000 Uiso 1.00
O9 O 0.07457 0.12522 1.13324 0.00000 Uiso 1.00
C1 C 0.09765 0.17190 1.32848 0.00000 Uiso 1.00
C9 C 0.20269 0.72581 1.12539 0.00000 Uiso 1.00
C17 C 0.27577 0.70112 1.21148 0.00000 Uiso 1.00
C25 C 0.17504 0.77510 0.91162 0.00000 Uiso 1.00
H1 H 0.16748 0.70859 1.22792 0.00000 Uiso 1.00
H9 H 0.29384 0.65961 1.37482 0.00000 Uiso 1.00
Al1 Al 0.00000 0.00000 0.50000 0.00000 Uiso 1.00
O17 O 0.00000 0.90111 1.25000 0.00000 Uiso 1.00
H17 H 0.50000 0.28210 1.25000 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1 C1 1.285 . A
O1 Al1 1.735 1_556 S
O9 C1 1.292 . A
O9 Al1 1.755 2_556 S
C1 C25 1.530 4_565 S
C9 H1 1.084 . S
C9 C17 1.417 . A
C9 C25 1.418 . A
C17 H9 1.084 . S
C17 C25 1.414 7_567 A
C25 C1 1.530 4_564 S
C25 C17 1.414 7_567 A
Al1 O9 1.755 2_556 S
Al1 O9 1.755 4_554 S
Al1 O17 1.786 3_567 S
Al1 O17 1.786 1_544 S
Al1 O1 1.735 1_554 S
Al1 O1 1.735 3_557 S
O17 Al1 1.786 1_566 S
O17 Al1 1.786 2_566 S
O17 H17 0.852 5_455 S
H17 O17 0.852 5_545 S
_database_code_depnum_ccdc_archive 'CCDC 1004911'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mil53Allarge
_audit_creation_date             2014-04-03
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   IMMA
_symmetry_Int_Tables_number      74
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
-x,y+1/2,-z
x,-y,-z
-x,-y,-z
x,y+1/2,-z
x,-y+1/2,z
-x,y,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y,z+1/2
-x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
x+1/2,-y,z+1/2
-x+1/2,y+1/2,z+1/2
_cell_length_a                   6.6295
_cell_length_b                   16.7322
_cell_length_c                   12.8357
_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
O1 O 0.67178 -0.32494 0.83653 0.00000 Uiso 1.00
C1 C 1.31879 -0.46499 0.96876 0.00000 Uiso 1.00
H1 H 1.32398 0.06049 0.44528 0.00000 Uiso 1.00
Al1 Al 0.75000 -0.25000 0.75000 0.00000 Uiso 1.00
O17 O 0.50000 -0.25000 0.69672 0.00000 Uiso 1.00
C17 C 0.50000 -0.42803 0.93604 0.00000 Uiso 1.00
C25 C 0.50000 -0.35399 0.86530 0.00000 Uiso 1.00
H2 H 0.50000 0.25000 0.36967 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1 C25 1.292 . A
O1 Al1 1.754 . S
C1 H1 1.081 16_745 S
C1 C1 1.420 4_547 A
C1 C17 1.415 1_655 A
H1 C1 1.081 16_754 S
Al1 O1 1.754 7_545 S
Al1 O1 1.754 11_656 S
Al1 O1 1.754 13_646 S
Al1 O17 1.793 . S
Al1 O17 1.793 11_656 S
O17 Cr1 1.793 2_645 S
O17 H2 0.852 3_646 S
C17 C25 1.536 . S
C17 C1 1.415 1_455 A
C17 C1 1.415 8_755 A
C25 O1 1.292 8_655 A
H2 O17 0.852 3_656 S
_database_code_depnum_ccdc_archive 'CCDC 1004912'
