# 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
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# 
#  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_k1261
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   9.2068(7)
_cell_length_b                   14.9966(12)
_cell_length_c                   21.0120(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2901.14
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rh Rh 0.60580(5) 0.74142(3) 0.29555(2)
P1 P 0.80189(18) 0.68861(11) 0.17463(7)
P2 P 0.76994(17) 0.64490(10) 0.33863(6)
O1 O 0.7322(5) 0.7596(3) 0.21594(17)
C1 C 0.6792(9) 0.6269(5) 0.1225(3)
H1 H 0.7160 0.5651 0.1187
C2 C 0.6972(10) 0.6726(6) 0.0576(3)
H2A H 0.6678 0.6322 0.0233
H2B H 0.6367 0.7263 0.0555
C3 C 0.8567(10) 0.6971(6) 0.0508(3)
H3A H 0.8705 0.7369 0.0143
H3B H 0.9152 0.6433 0.0440
C4 C 0.9030(7) 0.7437(5) 0.1122(3)
H4 H 0.8598 0.8040 0.1093
C5 C 0.5231(10) 0.6226(7) 0.1479(5)
H5A H 0.4636 0.5878 0.1191
H5B H 0.4841 0.6825 0.1512
H5C H 0.5231 0.5949 0.1896
C6 C 1.0664(9) 0.7602(6) 0.1210(4)
H6A H 1.1048 0.7901 0.0837
H6B H 1.1158 0.7036 0.1268
H6C H 1.0818 0.7973 0.1583
C7 C 0.9077(7) 0.6070(4) 0.2184(3)
C8 C 1.0079(8) 0.5602(5) 0.1818(3)
H8 H 1.0133 0.5714 0.1378
C9 C 1.0993(8) 0.4977(5) 0.2084(3)
H9 H 1.1646 0.4659 0.1825
C10 C 1.0948(8) 0.4819(5) 0.2736(3)
H10 H 1.1584 0.4406 0.2924
C11 C 0.9954(7) 0.5279(5) 0.3100(3)
H11 H 0.9915 0.5163 0.3540
C12 C 0.9006(7) 0.5906(4) 0.2847(3)
C13 C 0.6939(7) 0.5593(4) 0.3922(3)
H13 H 0.5967 0.5824 0.4038
C14 C 0.7813(9) 0.5646(6) 0.4538(3)
H14A H 0.7217 0.5449 0.4898
H14B H 0.8668 0.5259 0.4511
C15 C 0.8274(9) 0.6596(7) 0.4631(3)
H15A H 0.9014 0.6631 0.4966
H15B H 0.7440 0.6958 0.4762
C16 C 0.8891(8) 0.6946(5) 0.4005(3)
H16 H 0.9873 0.6689 0.3951
C17 C 0.6640(10) 0.4675(5) 0.3637(5)
H17A H 0.6215 0.4292 0.3959
H17B H 0.7544 0.4416 0.3488
H17C H 0.5971 0.4734 0.3283
C18 C 0.9033(10) 0.7945(6) 0.3971(6)
H18A H 0.9668 0.8150 0.4309
H18B H 0.8083 0.8216 0.4020
H18C H 0.9439 0.8113 0.3562
C19 C 0.4059(9) 0.8076(6) 0.2585(3)
H19 H 0.3824 0.8129 0.2127
C20 C 0.4873(8) 0.8699(5) 0.2918(4)
H20 H 0.5271 0.9251 0.2727
C21 C 0.4353(10) 0.8627(7) 0.3617(4)
H21 H 0.4581 0.9131 0.3904
C22 C 0.4962(8) 0.7698(6) 0.3802(3)
H22 H 0.5374 0.7566 0.4227
C23 C 0.4177(7) 0.7086(6) 0.3459(3)
H23 H 0.3979 0.6476 0.3616
C24 C 0.3054(9) 0.7630(7) 0.3077(4)
H24 H 0.2209 0.7298 0.2907
C25 C 0.2730(10) 0.8396(8) 0.3518(4)
H25A H 0.2244 0.8209 0.3911
H25B H 0.2184 0.8877 0.3312
Sb Sb 0.26240(17) 0.49848(14) 0.48825(8)
F1 F 0.0773(3) 0.4543(4) 0.4721(3)
F2 F 0.4475(3) 0.5427(4) 0.5044(3)
F3 F 0.2119(7) 0.5175(4) 0.57288(12)
F4 F 0.3129(7) 0.4795(5) 0.40363(13)
F5 F 0.1992(7) 0.6128(2) 0.4679(3)
F6 F 0.3256(7) 0.3842(2) 0.5086(3)
Sb' Sb 0.2615(2) 0.47414(17) 0.48658(13)
F1' F 0.0837(5) 0.4335(6) 0.4561(4)
F2' F 0.4392(5) 0.5148(6) 0.5170(4)
F3' F 0.2751(11) 0.3746(4) 0.5390(4)
F4' F 0.2478(11) 0.5737(4) 0.4341(4)
F5' F 0.1664(9) 0.5359(6) 0.5511(4)
F6' F 0.3565(9) 0.4123(6) 0.4221(3)
Sb" Sb 0.2688(3) 0.4905(3) 0.47900(13)
F1" F 0.0941(6) 0.4314(6) 0.4648(5)
F2" F 0.4435(6) 0.5495(6) 0.4932(5)
F3" F 0.2557(10) 0.4645(7) 0.56536(17)
F4" F 0.2820(11) 0.5165(6) 0.39264(16)
F5" F 0.1682(9) 0.5964(4) 0.4923(5)
F6" F 0.3695(9) 0.3846(4) 0.4657(4)

#END
_database_code_depnum_ccdc_archive 'CCDC 994804'
