# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_NH2-MIL88BFe\insitu\con\2\cafeinas\1\amino
_audit_creation_date             2013-09-03
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   14.8710
_cell_length_b                   15.2424
_cell_length_c                   16.9236
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_measurement_temperature    293
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     1.54
_diffrn_radiation_type           'Cu K\a'
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 0.65260 0.55260 0.82550 0.00000 Uiso 1.00
C2 C 0.39420 0.37920 0.96610 0.00000 Uiso 1.00
O3 O 0.44740 0.10000 0.82550 0.00000 Uiso 1.00
C4 C 0.62080 0.01500 0.96610 0.00000 Uiso 1.00
O5 O 0.90000 0.34740 0.82550 0.00000 Uiso 1.00
C6 C 0.98500 0.60580 0.96610 0.00000 Uiso 1.00
O7 O 0.34740 0.44740 0.32550 0.00000 Uiso 1.00
C8 C 0.60580 0.62080 0.46610 0.00000 Uiso 1.00
N9 N 0.73900 0.71700 0.42760 0.00000 Uiso 1.00
O10 O 0.55260 0.90000 0.32550 0.00000 Uiso 1.00
C11 C 0.37920 0.98500 0.46610 0.00000 Uiso 1.00
O12 O 0.10000 0.65260 0.32550 0.00000 Uiso 1.00
C13 C 0.01500 0.39420 0.46610 0.00000 Uiso 1.00
O14 O 0.55260 0.65260 0.17450 0.00000 Uiso 1.00
C15 C 0.37920 0.39420 0.03390 0.00000 Uiso 1.00
O16 O 0.10000 0.44740 0.17450 0.00000 Uiso 1.00
C17 C 0.01500 0.62080 0.03390 0.00000 Uiso 1.00
O18 O 0.34740 0.90000 0.17450 0.00000 Uiso 1.00
C19 C 0.60580 0.98500 0.03390 0.00000 Uiso 1.00
O20 O 0.44740 0.34740 0.67450 0.00000 Uiso 1.00
C21 C 0.62080 0.60580 0.53390 0.00000 Uiso 1.00
O22 O 0.90000 0.55260 0.67450 0.00000 Uiso 1.00
C23 C 0.98500 0.37920 0.53390 0.00000 Uiso 1.00
O24 O 0.65260 0.10000 0.67450 0.00000 Uiso 1.00
C25 C 0.39420 0.01500 0.53390 0.00000 Uiso 1.00
N26 N 0.26100 0.97800 0.57240 0.00000 Uiso 1.00
O27 O 0.34740 0.44740 0.17450 0.00000 Uiso 1.00
C28 C 0.60580 0.62080 0.03390 0.00000 Uiso 1.00
N29 N 0.73900 0.71700 0.07240 0.00000 Uiso 1.00
O30 O 0.55260 0.90000 0.17450 0.00000 Uiso 1.00
C31 C 0.37920 0.98500 0.03390 0.00000 Uiso 1.00
O32 O 0.10000 0.65260 0.17450 0.00000 Uiso 1.00
C33 C 0.01500 0.39420 0.03390 0.00000 Uiso 1.00
O34 O 0.65260 0.55260 0.67450 0.00000 Uiso 1.00
C35 C 0.39420 0.37920 0.53390 0.00000 Uiso 1.00
O36 O 0.44740 0.10000 0.67450 0.00000 Uiso 1.00
C37 C 0.62080 0.01500 0.53390 0.00000 Uiso 1.00
O38 O 0.90000 0.34740 0.67450 0.00000 Uiso 1.00
C39 C 0.98500 0.60580 0.53390 0.00000 Uiso 1.00
N40 N 0.02200 0.73900 0.57240 0.00000 Uiso 1.00
O41 O 0.44740 0.34740 0.82550 0.00000 Uiso 1.00
C42 C 0.62080 0.60580 0.96610 0.00000 Uiso 1.00
N43 N 0.71700 0.73900 0.92760 0.00000 Uiso 1.00
O44 O 0.90000 0.55260 0.82550 0.00000 Uiso 1.00
C45 C 0.98500 0.37920 0.96610 0.00000 Uiso 1.00
O46 O 0.65260 0.10000 0.82550 0.00000 Uiso 1.00
C47 C 0.39420 0.01500 0.96610 0.00000 Uiso 1.00
O48 O 0.55260 0.65260 0.32550 0.00000 Uiso 1.00
C49 C 0.37920 0.39420 0.46610 0.00000 Uiso 1.00
O50 O 0.10000 0.44740 0.32550 0.00000 Uiso 1.00
C51 C 0.01500 0.62080 0.46610 0.00000 Uiso 1.00
N52 N 0.97800 0.71700 0.42760 0.00000 Uiso 1.00
O53 O 0.34740 0.90000 0.32550 0.00000 Uiso 1.00
C54 C 0.60580 0.98500 0.46610 0.00000 Uiso 1.00
N55 N 0.73900 0.02200 0.42760 0.00000 Uiso 1.00
Fe56 Fe 0.76720 0.53440 0.75000 0.00000 Uiso 1.00
O57 O 0.86400 0.72800 0.75000 0.00000 Uiso 1.00
Fe58 Fe 0.46560 0.23280 0.75000 0.00000 Uiso 1.00
O59 O 0.27200 0.13600 0.75000 0.00000 Uiso 1.00
Fe60 Fe 0.76720 0.23280 0.75000 0.00000 Uiso 1.00
O61 O 0.86400 0.13600 0.75000 0.00000 Uiso 1.00
Fe62 Fe 0.23280 0.46560 0.25000 0.00000 Uiso 1.00
O63 O 0.13600 0.27200 0.25000 0.00000 Uiso 1.00
Fe64 Fe 0.53440 0.76720 0.25000 0.00000 Uiso 1.00
O65 O 0.72800 0.86400 0.25000 0.00000 Uiso 1.00
Fe66 Fe 0.23280 0.76720 0.25000 0.00000 Uiso 1.00
O67 O 0.13600 0.86400 0.25000 0.00000 Uiso 1.00
O68 O 0.66667 0.33333 0.75000 0.00000 Uiso 1.00
O69 O 0.33333 0.66667 0.25000 0.00000 Uiso 1.00
C70 C 0.53990 0.46010 0.85550 0.00000 Uiso 1.00
C71 C 0.51220 0.48780 0.92780 0.00000 Uiso 1.00
C72 C 0.53990 0.07980 0.85550 0.00000 Uiso 1.00
C73 C 0.51220 0.02440 0.92780 0.00000 Uiso 1.00
C74 C 0.92020 0.46010 0.85550 0.00000 Uiso 1.00
C75 C 0.97560 0.48780 0.92780 0.00000 Uiso 1.00
C76 C 0.46010 0.53990 0.35550 0.00000 Uiso 1.00
C77 C 0.48780 0.51220 0.42780 0.00000 Uiso 1.00
C78 C 0.46010 0.92020 0.35550 0.00000 Uiso 1.00
C79 C 0.48780 0.97560 0.42780 0.00000 Uiso 1.00
C80 C 0.07980 0.53990 0.35550 0.00000 Uiso 1.00
C81 C 0.02440 0.51220 0.42780 0.00000 Uiso 1.00
C82 C 0.46010 0.53990 0.14450 0.00000 Uiso 1.00
C83 C 0.48780 0.51220 0.07220 0.00000 Uiso 1.00
C84 C 0.07980 0.53990 0.14450 0.00000 Uiso 1.00
C85 C 0.02440 0.51220 0.07220 0.00000 Uiso 1.00
C86 C 0.46010 0.92020 0.14450 0.00000 Uiso 1.00
C87 C 0.48780 0.97560 0.07220 0.00000 Uiso 1.00
C88 C 0.53990 0.46010 0.64450 0.00000 Uiso 1.00
C89 C 0.51220 0.48780 0.57220 0.00000 Uiso 1.00
C90 C 0.92020 0.46010 0.64450 0.00000 Uiso 1.00
C91 C 0.97560 0.48780 0.57220 0.00000 Uiso 1.00
C92 C 0.53990 0.07980 0.64450 0.00000 Uiso 1.00
C93 C 0.51220 0.02440 0.57220 0.00000 Uiso 1.00
O94 O 0.53016 1.18545 2.22116 0.00000 Uiso 1.00
O95 O 0.69373 1.51235 2.13068 0.00000 Uiso 1.00
N96 N 0.87326 1.33179 2.14348 0.00000 Uiso 1.00
N97 N 0.73687 1.19245 2.19300 0.00000 Uiso 1.00
N98 N 0.61215 1.34850 2.17413 0.00000 Uiso 1.00
N99 N 0.78693 1.43166 2.13172 0.00000 Uiso 1.00
C100 C 0.83750 1.23718 2.17030 0.00000 Uiso 1.00
H101 H 0.87755 1.20586 2.17293 0.00000 Uiso 1.00
C102 C 0.70625 1.26243 2.18090 0.00000 Uiso 1.00
C103 C 0.60964 1.25772 2.19510 0.00000 Uiso 1.00
C104 C 0.69809 1.43620 2.14527 0.00000 Uiso 1.00
C105 C 0.79077 1.34660 2.15128 0.00000 Uiso 1.00
C106 C 0.67648 1.08911 2.22083 0.00000 Uiso 1.00
H107 H 0.72074 1.05971 2.22578 0.00000 Uiso 1.00
H108 H 0.62233 1.05015 2.18357 0.00000 Uiso 1.00
H109 H 0.64629 1.08797 2.27143 0.00000 Uiso 1.00
C110 C 0.51755 1.35353 2.18693 0.00000 Uiso 1.00
H111 H 0.52224 1.38669 2.23640 0.00000 Uiso 1.00
H112 H 0.45887 1.28620 2.18843 0.00000 Uiso 1.00
H113 H 0.50947 1.39104 2.14459 0.00000 Uiso 1.00
C114 C 0.87983 1.52209 2.09971 0.00000 Uiso 1.00
H115 H 0.85895 1.56511 2.07361 0.00000 Uiso 1.00
H116 H 0.91492 1.50139 2.06252 0.00000 Uiso 1.00
H117 H 0.92605 1.55842 2.14236 0.00000 Uiso 1.00
O118 O 1.48905 1.83154 -0.30753 0.00000 Uiso 1.00
O119 O 1.14629 1.71564 -0.35492 0.00000 Uiso 1.00
N120 N 1.24799 1.53651 -0.18696 0.00000 Uiso 1.00
N121 N 1.41649 1.64759 -0.20055 0.00000 Uiso 1.00
N122 N 1.31717 1.77169 -0.33226 0.00000 Uiso 1.00
N123 N 1.18629 1.62129 -0.27508 0.00000 Uiso 1.00
C124 C 1.34438 1.56165 -0.16560 0.00000 Uiso 1.00
H125 H 1.35984 1.52404 -0.13063 0.00000 Uiso 1.00
C126 C 1.36367 1.68031 -0.24642 0.00000 Uiso 1.00
C127 C 1.39917 1.76682 -0.29532 0.00000 Uiso 1.00
C128 C 1.21208 1.70380 -0.32202 0.00000 Uiso 1.00
C129 C 1.26144 1.61182 -0.23668 0.00000 Uiso 1.00
C130 C 1.52683 1.69027 -0.19151 0.00000 Uiso 1.00
H131 H 1.54061 1.65204 -0.15280 0.00000 Uiso 1.00
H132 H 1.55639 1.68747 -0.24112 0.00000 Uiso 1.00
H133 H 1.55736 1.75920 -0.17448 0.00000 Uiso 1.00
C134 C 1.34377 1.85815 -0.38343 0.00000 Uiso 1.00
H135 H 1.33720 1.90875 -0.35450 0.00000 Uiso 1.00
H136 H 1.41370 1.88590 -0.40124 0.00000 Uiso 1.00
H137 H 1.29794 1.83674 -0.42800 0.00000 Uiso 1.00
C138 C 1.07583 1.54592 -0.26344 0.00000 Uiso 1.00
H139 H 1.03593 1.55072 -0.30601 0.00000 Uiso 1.00
H140 H 1.06713 1.47911 -0.26228 0.00000 Uiso 1.00
H141 H 1.05277 1.55900 -0.21428 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 Fe56 2.255 . S
O1 C70 1.641 . S
C2 C71 1.826 . S
C2 C15 1.212 1_556 S
O3 Fe58 2.292 . S
O3 C72 1.633 . S
C4 C73 1.811 . S
C4 C19 1.214 1_546 S
O5 Fe60 2.266 . S
O5 C74 1.668 . S
C6 C75 1.850 . S
C6 C17 1.211 1_656 S
O7 Fe62 2.255 . S
O7 C76 1.641 . S
C8 C77 1.826 . S
C8 C21 1.212 . S
C8 N9 1.896 . S
O10 Fe64 2.292 . S
O10 C78 1.633 . S
C11 C79 1.811 . S
C11 C25 1.214 1_565 S
O12 Fe66 2.266 . S
O12 C80 1.668 . S
C13 C81 1.850 . S
C13 C23 1.211 1_455 S
O14 Fe64 2.287 . S
O14 C82 1.655 . S
C15 C83 1.833 . S
C15 C2 1.212 1_554 S
O16 Fe62 2.250 . S
O16 C84 1.661 . S
C17 C85 1.847 . S
C17 C6 1.211 1_454 S
O18 Fe66 2.277 . S
O18 C86 1.626 . S
C19 C87 1.808 . S
C19 C4 1.214 1_564 S
O20 Fe58 2.287 . S
O20 C88 1.655 . S
C21 C89 1.833 . S
O22 Fe56 2.250 . S
O22 C90 1.661 . S
C23 C91 1.847 . S
C23 C13 1.211 1_655 S
O24 Fe60 2.277 . S
O24 C92 1.626 . S
C25 C93 1.808 . S
C25 C11 1.214 1_545 S
C25 N26 1.884 1_545 S
N26 C25 1.884 1_565 S
O27 Fe62 2.255 . S
O27 C82 1.641 . S
C28 C83 1.826 . S
C28 C42 1.212 1_554 S
C28 N29 1.896 . S
O30 Fe64 2.292 . S
O30 C86 1.633 . S
C31 C87 1.811 . S
C31 C47 1.214 1_564 S
O32 Fe66 2.266 . S
O32 C84 1.668 . S
C33 C85 1.850 . S
C33 C45 1.211 1_454 S
O34 Fe56 2.255 . S
O34 C88 1.641 . S
C35 C89 1.826 . S
C35 C49 1.212 . S
O36 Fe58 2.292 . S
O36 C92 1.633 . S
C37 C93 1.811 . S
C37 C54 1.214 1_545 S
O38 Fe60 2.266 . S
O38 C90 1.668 . S
C39 C91 1.850 . S
C39 C51 1.211 1_655 S
C39 N40 1.932 1_655 S
N40 C39 1.932 1_455 S
O41 Fe58 2.287 . S
O41 C70 1.655 . S
C42 C71 1.833 . S
C42 C28 1.212 1_556 S
C42 N43 1.921 . S
O44 Fe56 2.250 . S
O44 C74 1.661 . S
C45 C75 1.847 . S
C45 C33 1.211 1_656 S
O46 Fe60 2.277 . S
O46 C72 1.626 . S
C47 C73 1.808 . S
C47 C31 1.214 1_546 S
O48 Fe64 2.287 . S
O48 C76 1.655 . S
C49 C77 1.833 . S
O50 Fe62 2.250 . S
O50 C80 1.661 . S
C51 C81 1.847 . S
C51 C39 1.211 1_455 S
C51 N52 1.919 1_455 S
N52 C51 1.919 1_655 S
O53 Fe66 2.277 . S
O53 C78 1.626 . S
C54 C79 1.808 . S
C54 C37 1.214 1_565 S
C54 N55 1.884 1_565 S
N55 C54 1.884 1_545 S
Fe56 O68 2.654 . S
Fe56 O57 2.556 . S
Fe58 O68 2.590 . S
Fe58 O59 2.494 . S
Fe60 O68 2.622 . S
Fe60 O61 2.525 . S
Fe62 O69 2.654 . S
Fe62 O63 2.556 . S
Fe64 O69 2.590 . S
Fe64 O65 2.494 . S
Fe66 O69 2.622 . S
Fe66 O67 2.525 . S
C70 C71 1.421 . S
C72 C73 1.425 . S
C74 C75 1.416 . S
C76 C77 1.421 . S
C78 C79 1.425 . S
C80 C81 1.416 . S
C82 C83 1.421 . S
C84 C85 1.416 . S
C86 C87 1.425 . S
C88 C89 1.421 . S
C90 C91 1.416 . S
C92 C93 1.425 . S
O94 C103 1.226 . D
O95 C104 1.220 . D
N96 C100 1.342 . D
N96 C105 1.360 . S
N97 C100 1.353 . S
N97 C102 1.368 . S
N97 C106 1.447 . S
N98 C103 1.411 . S
N98 C104 1.397 . S
N98 C110 1.463 . S
N99 C104 1.376 . S
N99 C105 1.367 . S
N99 C114 1.482 . S
C100 H101 0.932 . S
C102 C103 1.423 . S
C102 C105 1.365 . D
C106 H107 0.967 . S
C106 H108 0.959 . S
C106 H109 0.963 . S
C110 H111 0.962 . S
C110 H112 0.959 . S
C110 H113 0.961 . S
C114 H115 0.962 . S
C114 H116 0.966 . S
C114 H117 0.959 . S
O118 C127 1.218 . D
O119 C128 1.215 . D
N120 C124 1.335 . D
N120 C129 1.355 . S
N121 C124 1.346 . S
N121 C126 1.364 . S
N121 C130 1.439 . S
N122 C127 1.405 . S
N122 C128 1.388 . S
N122 C134 1.457 . S
N123 C128 1.370 . S
N123 C129 1.361 . S
N123 C138 1.473 . S
C124 H125 0.929 . S
C126 C127 1.416 . S
C126 C129 1.357 . D
C130 H131 0.964 . S
C130 H132 0.958 . S
C130 H133 0.957 . S
C134 H135 0.959 . S
C134 H136 0.955 . S
C134 H137 0.958 . S
C138 H139 0.959 . S
C138 H140 0.960 . S
C138 H141 0.958 . S
_database_code_depnum_ccdc_archive 'CCDC 960983'
#######################################################################
#
#                 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_MODELO\a1848-5-+250
_audit_creation_date             2013-09-03
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P63/MMC
_symmetry_Int_Tables_number      194
_symmetry_cell_setting           hexagonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,z+1/2
y,-x+y,z+1/2
x-y,x,z+1/2
y,x,-z
x-y,-y,-z
-x,-x+y,-z
-y,-x,-z+1/2
-x+y,y,-z+1/2
x,x-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x,y,-z+1/2
-y,x-y,-z+1/2
-x+y,-x,-z+1/2
-y,-x,z
-x+y,y,z
x,x-y,z
y,x,z+1/2
x-y,-y,z+1/2
-x,-x+y,z+1/2
_cell_length_a                   10.3716
_cell_length_b                   10.3716
_cell_length_c                   19.1394
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_measurement_temperature    293
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     1.54
_diffrn_radiation_type           'Cu K\a'
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
O2 O 0.65260 0.55260 0.82550 0.00000 Uiso 1.00
C3 C 0.39420 0.37920 0.96610 0.00000 Uiso 1.00
N N 0.26100 0.28300 0.92760 0.00000 Uiso 1.00
Fe Fe 0.76720 0.53440 0.75000 0.00000 Uiso 1.00
O3 O 0.86400 0.72800 0.75000 0.00000 Uiso 1.00
O1 O 0.66667 0.33333 0.75000 0.00000 Uiso 1.00
C1 C 0.53990 0.46010 0.85550 0.00000 Uiso 0.50
C2 C 0.51220 0.48780 0.92780 0.00000 Uiso 1.00
Br Br -0.03340 0.03340 0.51810 0.00000 Uiso 1.00
Ow1 O 1.10630 0.89370 0.68960 0.00000 Uiso 1.00
Ow2 O 0.25165 0.50330 0.82230 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
O2 Fe 1.939 . S
O2 C1 1.223 . S
C3 C2 1.388 . S
C3 C3 1.325 7_557 S
C3 N 1.438 . S
Fe O1 1.806 . S
Fe O2 1.939 11_656 S
Fe O2 1.939 16_556 S
Fe O2 1.939 20_655 S
Fe O3 1.739 . S
O1 Fe 1.806 2_655 S
O1 Fe 1.806 3_665 S
C1 O2 1.223 19_665 S
C1 C2 1.471 . S
C2 C3 1.388 19_665 S
Br Br 1.386 7_556 S
Br Br 1.386 7_556 S
_database_code_depnum_ccdc_archive 'CCDC 960984'
#######################################################################
#
#                 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_NH2-MIL88BFe\extraccion
_audit_creation_date             2013-09-03
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P63/MMC
_symmetry_Int_Tables_number      194
_symmetry_cell_setting           hexagonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,z+1/2
y,-x+y,z+1/2
x-y,x,z+1/2
y,x,-z
x-y,-y,-z
-x,-x+y,-z
-y,-x,-z+1/2
-x+y,y,-z+1/2
x,x-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x,y,-z+1/2
-y,x-y,-z+1/2
-x+y,-x,-z+1/2
-y,-x,z
-x+y,y,z
x,x-y,z
y,x,z+1/2
x-y,-y,z+1/2
-x,-x+y,z+1/2
_cell_length_a                   11.0810
_cell_length_b                   11.0810
_cell_length_c                   19.2801
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_measurement_temperature    293
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     1.54
_diffrn_radiation_type           'Cu K\a'
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
O2 O 0.65260 0.55260 0.82550 0.00000 Uiso 1.00
C3 C 0.39420 0.37920 0.96610 0.00000 Uiso 1.00
N N 0.26100 0.28300 0.92760 0.00000 Uiso 1.00
Fe Fe 0.76720 0.53440 0.75000 0.00000 Uiso 1.00
O3 O 0.86400 0.72800 0.75000 0.00000 Uiso 1.00
O1 O 0.66667 0.33333 0.75000 0.00000 Uiso 1.00
C1 C 0.53990 0.46010 0.85550 0.00000 Uiso 0.50
C2 C 0.51220 0.48780 0.92780 0.00000 Uiso 1.00
Br Br -0.03340 0.03340 0.51810 0.00000 Uiso 1.00
Ow1 O 1.10630 0.89370 0.68960 0.00000 Uiso 1.00
Ow2 O 0.25165 0.50330 0.82230 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
O2 Fe 2.007 . S
O2 C1 1.290 . S
C3 C2 1.459 . S
C3 C3 1.339 7_557 S
C3 N 1.514 . S
Fe O1 1.930 . S
Fe O2 2.007 11_656 S
Fe O2 2.007 16_556 S
Fe O2 2.007 20_655 S
Fe O3 1.858 . S
O1 Fe 1.930 2_655 S
O1 Fe 1.930 3_665 S
C1 O2 1.290 19_665 S
C1 C2 1.492 . S
C2 C3 1.459 19_665 S
Br Br 1.460 7_556 S
Br Br 1.460 7_556 S
_database_code_depnum_ccdc_archive 'CCDC 960985'