
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_PPHCHN11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
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                   14.3760(6)
_cell_length_b                   14.6990(6)
_cell_length_c                   21.3400(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.7900(10)
_cell_angle_gamma                90
_cell_volume                     4293.79
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.16827(2) 0.20258(2) 0.39131(2)
P1 P 0.15969(2) 0.08121(2) 0.33010(2)
P2 P 0.31120(2) 0.25342(2) 0.45225(2)
P3 P 0.03837(2) 0.23418(2) 0.41909(2)
C1 C 0.41610(10) 0.21566(10) 0.58728(7)
H1 H 0.40980(16) 0.2787(12) 0.59656(19)
C2 C -0.06509(9) 0.15311(9) 0.39942(6)
C3 C 0.27590(10) -0.17867(10) 0.36259(7)
H2 H 0.2998(5) -0.2233(9) 0.3387(5)
C4 C 0.49622(10) 0.21936(9) 0.43179(7)
H3 H 0.5111(3) 0.1806(7) 0.4695(7)
C5 C 0.27473(10) -0.19750(9) 0.42608(7)
H4 H 0.2975(5) -0.2532(11) 0.4456(4)
C6 C 0.22421(11) 0.05699(9) 0.15325(7)
H5 H 0.1924(6) 0.0393(4) 0.1093(8)
C7 C -0.02272(9) 0.41917(9) 0.41897(6)
H6 H 0.0004(4) 0.41680(10) 0.4666(8)
C8 C 0.40801(9) 0.26684(8) 0.41266(6)
C9 C 0.31896(11) 0.54589(10) 0.53680(7)
H7 H 0.31959(11) 0.6048(12) 0.5544(4)
C10 C 0.38544(10) 0.09071(9) 0.51161(7)
H8 H 0.3569(5) 0.0669(4) 0.4682(8)
C11 C 0.14211(10) 0.24354(9) 0.55458(6)
H9 H 0.1980(11) 0.23778(14) 0.5410(3)
C12 C 0.24245(10) -0.09526(9) 0.33350(7)
H10 H 0.24373(10) -0.0830(2) 0.2900(8)
C13 C -0.10966(10) -0.04501(10) 0.25874(7)
H11 H -0.1411(6) -0.0972(10) 0.2681(2)
C14 C 0.31708(9) 0.36940(8) 0.48670(6)
C15 C 0.46595(11) 0.15709(11) 0.63767(7)
H12 H 0.4917(6) 0.1791(5) 0.6797(9)
C16 C 0.21772(9) 0.08596(8) 0.26390(6)
C17 C 0.56286(10) 0.22786(10) 0.39646(7)
H13 H 0.6231(12) 0.1940(7) 0.4099(3)
C18 C 0.20695(9) -0.02921(8) 0.36763(6)
C19 C 0.31579(10) 0.11165(9) 0.28155(7)
H14 H 0.3473(6) 0.1313(4) 0.3247(8)
C20 C -0.01931(10) 0.11164(9) 0.23457(6)
H15 H 0.0111(6) 0.1680(10) 0.22696(16)
C21 C -0.05674(10) 0.50132(9) 0.38754(7)
H16 H -0.05659(10) 0.5547(10) 0.4129(5)
C22 C 0.40588(10) 0.41335(9) 0.51829(6)
H17 H 0.4661(11) 0.3831(6) 0.52253(10)
C23 C -0.05761(10) 0.34545(10) 0.31394(7)
H18 H -0.05826(10) 0.2921(10) 0.2882(5)
C24 C 0.03356(9) 0.05095(9) 0.28288(6)
C25 C 0.06969(11) 0.25615(9) 0.64215(7)
H19 H 0.07635(17) 0.25887(10) 0.6884(9)
C26 C -0.03196(10) 0.25628(9) 0.52923(7)
H20 H -0.0956(12) 0.25950(11) 0.4977(6)
C27 C 0.23939(10) -0.13263(9) 0.46029(7)
H21 H 0.23810(10) -0.1452(3) 0.5036(8)
C28 C 0.38977(10) 0.32529(9) 0.35833(6)
H22 H 0.3300(11) 0.3599(6) 0.3449(3)
C29 C -0.02151(9) 0.34041(9) 0.38277(6)
C30 C 0.23092(11) 0.50423(9) 0.50427(7)
H23 H 0.1711(12) 0.5354(6) 0.49888(12)
C31 C 0.40633(11) 0.50060(10) 0.54336(7)
H24 H 0.4663(12) 0.5293(6) 0.5650(4)
C32 C -0.02229(11) 0.26037(9) 0.59592(7)
H25 H -0.0766(11) 0.26585(15) 0.6094(3)
C33 C 0.37533(9) 0.18304(9) 0.52340(6)
C34 C 0.23045(10) 0.41650(9) 0.47952(6)
H26 H 0.1677(11) 0.3873(5) 0.4565(4)
C35 C 0.05053(9) 0.24748(8) 0.50756(6)
C36 C 0.54315(10) 0.28455(10) 0.34223(7)
H27 H 0.5894(9) 0.28975(14) 0.3174(5)
C37 C -0.01316(10) -0.02728(9) 0.29502(6)
H28 H 0.0205(6) -0.0680(8) 0.3277(6)
C38 C 0.43626(10) 0.03306(10) 0.56180(7)
H29 H 0.44307(17) -0.0292(12) 0.55283(19)
C39 C -0.04473(10) 0.06529(10) 0.42470(7)
H30 H 0.0231(13) 0.0486(3) 0.4487(5)
C40 C 0.17220(10) 0.05911(9) 0.19880(6)
H31 H 0.1058(13) 0.0423(3) 0.1856(3)
C41 C -0.16158(10) 0.17421(11) 0.36412(7)
H32 H -0.1768(3) 0.2316(12) 0.3467(4)
C42 C 0.45657(10) 0.33406(9) 0.32352(7)
H33 H 0.4430(3) 0.3744(8) 0.2865(7)
C43 C 0.32208(11) 0.08067(9) 0.17205(7)
H34 H 0.3580(7) 0.07782(11) 0.1411(6)
C44 C 0.15204(11) 0.24800(9) 0.62153(7)
H35 H 0.2143(12) 0.24551(10) 0.6527(6)
C45 C -0.11833(11) 0.00093(11) 0.41671(7)
H36 H -0.1034(3) -0.0568(12) 0.4347(4)
C46 C 0.47717(10) 0.06623(10) 0.62509(7)
H37 H 0.5134(7) 0.0260(8) 0.6602(7)
C47 C -0.09241(10) 0.42694(10) 0.28272(7)
H38 H -0.1180(5) 0.42923(11) 0.2350(9)
C48 C -0.15975(10) 0.01331(11) 0.20912(7)
H39 H -0.2236(13) -0.0003(3) 0.1836(5)
C49 C 0.20587(9) -0.04924(9) 0.43134(6)
H40 H 0.1816(5) -0.0048(8) 0.4555(4)
C50 C -0.09073(10) 0.50525(10) 0.31947(7)
H41 H -0.1125(4) 0.5605(11) 0.2983(4)
C51 C -0.21396(11) 0.02286(11) 0.38195(7)
H42 H -0.2625(11) -0.0190(9) 0.37684(13)
C52 C 0.36764(11) 0.10860(10) 0.23630(7)
H43 H 0.4355(13) 0.1259(4) 0.2495(3)
C53 C -0.11473(10) 0.09229(11) 0.19737(7)
H44 H -0.1494(7) 0.1333(8) 0.1637(7)
N1 N 0.15337(8) 0.28313(7) 0.32519(5)
N2 N 0.14501(9) 0.33251(8) 0.28430(6)
C54 C -0.23511(11) 0.10893(12) 0.35507(7)
H45 H -0.3025(14) 0.1243(3) 0.3294(5)
H46 H 0.1754(14) 0.1404(13) 0.4424(9)

#END
