
#######################################################################
#
#                 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_JF2898FMI
_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                   10.1643(17)
_cell_length_b                   14.335(2)
_cell_length_c                   14.953(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.524(5)
_cell_angle_gamma                90
_cell_volume                     2099.25
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.32014(11) 0.83836(7) 0.48358(7)
N1 N 0.25578(9) 0.76304(6) 0.50489(6)
C2 C 0.45930(11) 0.85477(8) 0.52172(8)
H2 H 0.5004(14) 0.9108(10) 0.5038(9)
C3 C 0.53473(12) 0.78946(8) 0.58252(8)
H3 H 0.6323(15) 0.7992(10) 0.6095(9)
C4 C 0.46984(11) 0.71088(8) 0.60394(7)
H4 H 0.5183(14) 0.6632(10) 0.6457(9)
C5 C 0.32979(11) 0.70126(7) 0.56507(7)
C6 C 0.25441(11) 0.61851(7) 0.58707(7)
N6 N 0.32542(10) 0.55703(6) 0.64024(6)
C7 C 0.10314(12) 0.61490(9) 0.54453(9)
H7A H 0.0646(16) 0.5602(11) 0.5658(11)
H7B H 0.0818(17) 0.6174(12) 0.4769(12)
H7C H 0.0602(18) 0.6716(12) 0.5638(12)
C8 C 0.26649(11) 0.47266(7) 0.66125(7)
C9 C 0.22729(11) 0.46572(8) 0.74392(8)
C10 C 0.18256(12) 0.37954(8) 0.76718(8)
H10 H 0.1544(14) 0.3744(10) 0.8245(10)
C11 C 0.17651(12) 0.30238(8) 0.71053(8)
H11 H 0.1460(14) 0.2423(10) 0.7288(10)
C12 C 0.21463(13) 0.31089(8) 0.62869(8)
H12 H 0.2120(15) 0.2564(10) 0.5877(10)
C13 C 0.26003(12) 0.39569(8) 0.60257(8)
C14 C 0.23280(14) 0.54943(9) 0.80530(9)
H14A H 0.3253(17) 0.5767(11) 0.8218(10)
H14B H 0.2101(16) 0.5321(10) 0.8639(11)
H14C H 0.1682(16) 0.6000(11) 0.7731(11)
C15 C 0.30345(17) 0.40491(10) 0.51459(10)
H15A H 0.2477(17) 0.4525(12) 0.4711(12)
H15B H 0.2904(18) 0.3460(13) 0.4787(12)
H15C H 0.399(2) 0.4246(13) 0.5277(12)
C16 C 0.23511(11) 0.90195(7) 0.41157(7)
N16 N 0.27953(10) 0.98448(7) 0.40688(6)
C17 C 0.10760(13) 0.86130(9) 0.34956(8)
H17A H 0.0605(15) 0.9052(10) 0.3027(10)
H17B H 0.0461(16) 0.8399(11) 0.3870(11)
H17C H 0.1279(17) 0.8041(12) 0.3184(11)
C18 C 0.21195(12) 1.04669(8) 0.33480(8)
C19 C 0.26007(12) 1.05117(8) 0.25537(8)
C20 C 0.20627(14) 1.11934(10) 0.18925(9)
H20 H 0.2396(16) 1.1219(11) 0.1348(11)
C21 C 0.10737(14) 1.18062(10) 0.20082(9)
H21 H 0.0713(16) 1.2279(11) 0.1545(11)
C22 C 0.05994(13) 1.17460(9) 0.27917(9)
H22 H -0.0114(16) 1.2173(11) 0.2875(10)
C23 C 0.11120(12) 1.10772(8) 0.34744(8)
C24 C 0.36836(15) 0.98466(11) 0.24381(10)
H24A H 0.3306(18) 0.9192(13) 0.2297(12)
H24B H 0.4446(18) 0.9799(12) 0.3017(12)
H24C H 0.4063(17) 1.0046(12) 0.1923(12)
C25 C 0.05940(15) 1.10102(10) 0.43223(9)
H25A H -0.0043(18) 1.1525(13) 0.4347(12)
H25B H 0.1341(18) 1.1013(12) 0.4893(12)
H25C H 0.0098(18) 1.0420(13) 0.4333(12)
C1 C 0.17986(11) 0.33836(7) 0.01642(7)
N1 N 0.24422(9) 0.26304(6) -0.00489(6)
C2 C 0.04070(11) 0.35477(8) -0.02172(8)
H2 H -0.0004(14) 0.4108(10) -0.0038(9)
C3 C -0.03473(12) 0.28946(8) -0.08252(8)
H3 H -0.1323(15) 0.2992(10) -0.1095(9)
C4 C 0.03016(11) 0.21088(8) -0.10394(7)
H4 H -0.0183(14) 0.1632(10) -0.1457(9)
C5 C 0.17021(11) 0.20126(7) -0.06507(7)
C6 C 0.24559(11) 0.11851(7) -0.08707(7)
N6 N 0.17458(10) 0.05703(6) -0.14024(6)
C7 C 0.39686(12) 0.11490(9) -0.04453(9)
H7A H 0.4354(16) 0.0602(11) -0.0658(11)
H7B H 0.4182(17) 0.1174(12) 0.0231(12)
H7C H 0.4398(18) 0.1716(12) -0.0638(12)
C8 C 0.23351(11) -0.02734(7) -0.16125(7)
C9 C 0.27271(11) -0.03428(8) -0.24392(8)
C10 C 0.31744(12) -0.12046(8) -0.26718(8)
H10 H 0.3456(14) -0.1256(10) -0.3245(10)
C11 C 0.32349(12) -0.19762(8) -0.21053(8)
H11 H 0.3540(14) -0.2577(10) -0.2288(10)
C12 C 0.28537(13) -0.18911(8) -0.12869(8)
H12 H 0.2880(15) -0.2436(10) -0.0877(10)
C13 C 0.23997(12) -0.10431(8) -0.10257(8)
C14 C 0.26720(14) 0.04943(9) -0.30530(9)
H14A H 0.1747(17) 0.0767(11) -0.3218(10)
H14B H 0.2899(16) 0.0321(10) -0.3639(11)
H14C H 0.3318(16) 0.1000(11) -0.2731(11)
C15 C 0.19655(17) -0.09509(10) -0.01459(10)
H15A H 0.2523(17) -0.0475(12) 0.0289(12)
H15B H 0.2096(18) -0.1540(13) 0.0213(12)
H15C H 0.101(2) -0.0754(13) -0.0277(12)
C16 C 0.26489(11) 0.40195(7) 0.08843(7)
N16 N 0.22047(10) 0.48448(7) 0.09312(6)
C17 C 0.39240(13) 0.36130(9) 0.15044(8)
H17A H 0.4395(15) 0.4052(10) 0.1973(10)
H17B H 0.4539(16) 0.3399(11) 0.1130(11)
H17C H 0.3721(17) 0.3041(12) 0.1816(11)
C18 C 0.28805(12) 0.54669(8) 0.16520(8)
C19 C 0.23993(12) 0.55117(8) 0.24463(8)
C20 C 0.29373(14) 0.61934(10) 0.31075(9)
H20 H 0.2604(16) 0.6219(11) 0.3652(11)
C21 C 0.39263(14) 0.68062(10) 0.29918(9)
H21 H 0.4287(16) 0.7279(11) 0.3455(11)
C22 C 0.44006(13) 0.67460(9) 0.22083(9)
H22 H 0.5114(16) 0.7173(11) 0.2125(10)
C23 C 0.38880(12) 0.60772(8) 0.15256(8)
C24 C 0.13164(15) 0.48466(11) 0.25619(10)
H24A H 0.1694(18) 0.4192(13) 0.2703(12)
H24B H 0.0554(18) 0.4799(12) 0.1983(12)
H24C H 0.0937(17) 0.5046(12) 0.3077(12)
C25 C 0.44060(15) 0.60102(10) 0.06777(9)
H25A H 0.5043(18) 0.6525(13) 0.0653(12)
H25B H 0.3659(18) 0.6013(12) 0.0107(12)
H25C H 0.4902(18) 0.5420(13) 0.0667(12)
C1 C 0.67986(11) 0.16164(7) 0.51642(7)
N1 N 0.74422(9) 0.23696(6) 0.49511(6)
C2 C 0.54070(11) 0.14523(8) 0.47828(8)
H2 H 0.4996(14) 0.0892(10) 0.4962(9)
C3 C 0.46527(12) 0.21054(8) 0.41748(8)
H3 H 0.3677(15) 0.2008(10) 0.3905(9)
C4 C 0.53016(11) 0.28912(8) 0.39606(7)
H4 H 0.4817(14) 0.3368(10) 0.3543(9)
C5 C 0.67021(11) 0.29874(7) 0.43493(7)
C6 C 0.74559(11) 0.38149(7) 0.41293(7)
N6 N 0.67458(10) 0.44297(6) 0.35976(6)
C7 C 0.89686(12) 0.38510(9) 0.45547(9)
H7A H 0.9354(16) 0.4398(11) 0.4342(11)
H7B H 0.9182(17) 0.3826(12) 0.5231(12)
H7C H 0.9398(18) 0.3284(12) 0.4362(12)
C8 C 0.73351(11) 0.52734(7) 0.33875(7)
C9 C 0.77271(11) 0.53428(8) 0.25608(8)
C10 C 0.81744(12) 0.62046(8) 0.23282(8)
H10 H 0.8456(14) 0.6256(10) 0.1755(10)
C11 C 0.82349(12) 0.69762(8) 0.28947(8)
H11 H 0.8540(14) 0.7577(10) 0.2712(10)
C12 C 0.78537(13) 0.68911(8) 0.37131(8)
H12 H 0.7880(15) 0.7436(10) 0.4123(10)
C13 C 0.73997(12) 0.60431(8) 0.39743(8)
C14 C 0.76720(14) 0.45057(9) 0.19470(9)
H14A H 0.6747(17) 0.4233(11) 0.1782(10)
H14B H 0.7899(16) 0.4679(10) 0.1361(11)
H14C H 0.8318(16) 0.4000(11) 0.2269(11)
C15 C 0.69655(17) 0.59509(10) 0.48541(10)
H15A H 0.7523(17) 0.5475(12) 0.5289(12)
H15B H 0.7096(18) 0.6540(13) 0.5213(12)
H15C H 0.601(2) 0.5754(13) 0.4723(12)
C16 C 0.76489(11) 0.09805(7) 0.58843(7)
N16 N 0.72047(10) 0.01552(7) 0.59312(6)
C17 C 0.89240(13) 0.13870(9) 0.65044(8)
H17A H 0.9395(15) 0.0948(10) 0.6973(10)
H17B H 0.9539(16) 0.1601(11) 0.6130(11)
H17C H 0.8721(17) 0.1959(12) 0.6816(11)
C18 C 0.78805(12) -0.04669(8) 0.66520(8)
C19 C 0.73993(12) -0.05117(8) 0.74463(8)
C20 C 0.79373(14) -0.11934(10) 0.81075(9)
H20 H 0.7604(16) -0.1219(11) 0.8652(11)
C21 C 0.89263(14) -0.18062(10) 0.79918(9)
H21 H 0.9287(16) -0.2279(11) 0.8455(11)
C22 C 0.94006(13) -0.17460(9) 0.72083(9)
H22 H 1.0114(16) -0.2173(11) 0.7125(10)
C23 C 0.88880(12) -0.10772(8) 0.65256(8)
C24 C 0.63164(15) 0.01534(11) 0.75619(10)
H24A H 0.6694(18) 0.0808(13) 0.7703(12)
H24B H 0.5554(18) 0.0201(12) 0.6983(12)
H24C H 0.5937(17) -0.0046(12) 0.8077(12)
C25 C 0.94060(15) -0.10102(10) 0.56777(9)
H25A H 1.0043(18) -0.1525(13) 0.5653(12)
H25B H 0.8659(18) -0.1013(12) 0.5107(12)
H25C H 0.9902(18) -0.0420(13) 0.5667(12)
C1 C 0.82014(11) 0.66164(7) 0.98358(7)
N1 N 0.75578(9) 0.73696(6) 1.00489(6)
C2 C 0.95930(11) 0.64523(8) 1.02172(8)
H2 H 1.0004(14) 0.5892(10) 1.0038(9)
C3 C 1.03473(12) 0.71054(8) 1.08252(8)
H3 H 1.1323(15) 0.7008(10) 1.1095(9)
C4 C 0.96984(11) 0.78912(8) 1.10394(7)
H4 H 1.0183(14) 0.8368(10) 1.1457(9)
C5 C 0.82979(11) 0.79874(7) 1.06507(7)
C6 C 0.75441(11) 0.88149(7) 1.08707(7)
N6 N 0.82542(10) 0.94297(6) 1.14024(6)
C7 C 0.60314(12) 0.88510(9) 1.04453(9)
H7A H 0.5646(16) 0.9398(11) 1.0658(11)
H7B H 0.5818(17) 0.8826(12) 0.9769(12)
H7C H 0.5602(18) 0.8284(12) 1.0638(12)
C8 C 0.76649(11) 1.02734(7) 1.16125(7)
C9 C 0.72729(11) 1.03428(8) 1.24392(8)
C10 C 0.68256(12) 1.12046(8) 1.26718(8)
H10 H 0.6544(14) 1.1256(10) 1.3245(10)
C11 C 0.67651(12) 1.19762(8) 1.21053(8)
H11 H 0.6460(14) 1.2577(10) 1.2288(10)
C12 C 0.71463(13) 1.18911(8) 1.12869(8)
H12 H 0.7120(15) 1.2436(10) 1.0877(10)
C13 C 0.76003(12) 1.10431(8) 1.10257(8)
C14 C 0.73280(14) 0.95057(9) 1.30530(9)
H14A H 0.8253(17) 0.9233(11) 1.3218(10)
H14B H 0.7101(16) 0.9679(10) 1.3639(11)
H14C H 0.6682(16) 0.9000(11) 1.2731(11)
C15 C 0.80345(17) 1.09509(10) 1.01459(10)
H15A H 0.7477(17) 1.0475(12) 0.9711(12)
H15B H 0.7904(18) 1.1540(13) 0.9787(12)
H15C H 0.899(2) 1.0754(13) 1.0277(12)
C16 C 0.73511(11) 0.59805(7) 0.91157(7)
N16 N 0.77953(10) 0.51552(7) 0.90688(6)
C17 C 0.60760(13) 0.63870(9) 0.84956(8)
H17A H 0.5605(15) 0.5948(10) 0.8027(10)
H17B H 0.5461(16) 0.6601(11) 0.8870(11)
H17C H 0.6279(17) 0.6959(12) 0.8184(11)
C18 C 0.71195(12) 0.45331(8) 0.83480(8)
C19 C 0.76007(12) 0.44883(8) 0.75537(8)
C20 C 0.70627(14) 0.38066(10) 0.68925(9)
H20 H 0.7396(16) 0.3781(11) 0.6348(11)
C21 C 0.60737(14) 0.31938(10) 0.70082(9)
H21 H 0.5713(16) 0.2721(11) 0.6545(11)
C22 C 0.55994(13) 0.32540(9) 0.77917(9)
H22 H 0.4886(16) 0.2827(11) 0.7875(10)
C23 C 0.61120(12) 0.39228(8) 0.84744(8)
C24 C 0.86836(15) 0.51534(11) 0.74381(10)
H24A H 0.8306(18) 0.5808(13) 0.7297(12)
H24B H 0.9446(18) 0.5201(12) 0.8017(12)
H24C H 0.9063(17) 0.4954(12) 0.6923(12)
C25 C 0.55940(15) 0.39898(10) 0.93223(9)
H25A H 0.4957(18) 0.3475(13) 0.9347(12)
H25B H 0.6341(18) 0.3987(12) 0.9893(12)
H25C H 0.5098(18) 0.4580(13) 0.9333(12)

#END
