_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   'P 21/c'
 
_cell_length_a                    9.548(2) 
_cell_length_b                    19.208(3) 
_cell_length_c                    17.058(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  92.29(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      3125.9(10) 
_cell_formula_units_Z             4 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker AXS Enraf-Nonius KappaCCD'

_refine_ls_number_reflns          14788 
_refine_ls_number_parameters      433 
_refine_ls_goodness_of_fit_ref    1.057 
 
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 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cl1 Cl 0.37074(3) 0.023078(15) 0.795250(17) 0.01421(5) Uani 1 1 d . . . 
Mo1 Mo 0.538748(10) -0.064133(5) 0.745445(5) 0.00938(2) Uani 1 1 d . . . 
N1 N 0.58711(11) 0.03176(5) 0.68093(6) 0.01233(16) Uani 1 1 d . . . 
C2 C 0.68745(13) 0.07813(7) 0.70331(8) 0.0156(2) Uani 1 1 d . . . 
H2 H 0.7566 0.0642 0.7400 0.019 Uiso 1 1 calc R . . 
C3 C 0.69215(14) 0.14523(7) 0.67424(8) 0.0181(2) Uani 1 1 d . . . 
H3 H 0.7637 0.1754 0.6905 0.022 Uiso 1 1 calc R . . 
C4 C 0.58744(14) 0.16686(7) 0.62000(8) 0.0176(2) Uani 1 1 d . . . 
H4 H 0.5866 0.2121 0.6007 0.021 Uiso 1 1 calc R . . 
C5 C 0.48519(13) 0.11987(7) 0.59558(8) 0.0152(2) Uani 1 1 d . . . 
H5 H 0.4155 0.1330 0.5589 0.018 Uiso 1 1 calc R . . 
C6 C 0.48725(12) 0.05250(6) 0.62638(7) 0.01233(18) Uani 1 1 d . . . 
C7 C 0.39248(12) -0.00305(6) 0.60117(7) 0.01238(18) Uani 1 1 d . . . 
C8 C 0.29262(13) -0.00010(7) 0.53959(7) 0.0157(2) Uani 1 1 d . . . 
H8 H 0.2700 0.0423 0.5159 0.019 Uiso 1 1 calc R . . 
C9 C 0.22670(13) -0.06115(7) 0.51365(7) 0.0167(2) Uani 1 1 d . . . 
H9 H 0.1552 -0.0595 0.4751 0.020 Uiso 1 1 calc R . . 
C10 C 0.26902(13) -0.12463(7) 0.54608(7) 0.0153(2) Uani 1 1 d . . . 
H10 H 0.2309 -0.1661 0.5269 0.018 Uiso 1 1 calc R . . 
C11 C 0.36957(12) -0.12503(6) 0.60775(7) 0.01217(18) Uani 1 1 d . . . 
N12 N 0.42068(10) -0.06422(5) 0.63989(6) 0.01129(15) Uani 1 1 d . . . 
C13 C 0.43806(12) -0.18496(6) 0.64312(7) 0.01287(18) Uani 1 1 d . . . 
C14 C 0.41082(14) -0.25451(7) 0.62274(8) 0.0171(2) Uani 1 1 d . . . 
H14 H 0.3422 -0.2653 0.5844 0.021 Uiso 1 1 calc R . . 
C15 C 0.48687(15) -0.30679(7) 0.66010(8) 0.0188(2) Uani 1 1 d . . . 
H15 H 0.4695 -0.3532 0.6477 0.023 Uiso 1 1 calc R . . 
C16 C 0.59050(14) -0.28900(7) 0.71696(8) 0.0164(2) Uani 1 1 d . . . 
H16 H 0.6439 -0.3235 0.7421 0.020 Uiso 1 1 calc R . . 
C17 C 0.61277(13) -0.21989(6) 0.73545(7) 0.01421(19) Uani 1 1 d . . . 
H17 H 0.6815 -0.2086 0.7735 0.017 Uiso 1 1 calc R . . 
N18 N 0.53773(11) -0.16749(5) 0.69992(6) 0.01178(16) Uani 1 1 d . . . 
N21 N 0.41462(11) -0.12137(5) 0.82977(6) 0.01195(16) Uani 1 1 d . . . 
C22 C 0.29367(13) -0.15426(6) 0.80963(7) 0.01378(19) Uani 1 1 d . . . 
H22 H 0.2758 -0.1656 0.7572 0.017 Uiso 1 1 calc R . . 
C23 C 0.19498(14) -0.17182(7) 0.86341(8) 0.0166(2) Uani 1 1 d . . . 
H23 H 0.1137 -0.1954 0.8475 0.020 Uiso 1 1 calc R . . 
C24 C 0.21945(14) -0.15346(7) 0.94207(8) 0.0173(2) Uani 1 1 d . . . 
H24 H 0.1538 -0.1638 0.9792 0.021 Uiso 1 1 calc R . . 
C25 C 0.34277(14) -0.11975(7) 0.96375(7) 0.0163(2) Uani 1 1 d . . . 
H25 H 0.3611 -0.1070 1.0158 0.020 Uiso 1 1 calc R . . 
C26 C 0.44007(13) -0.10488(6) 0.90666(7) 0.01283(18) Uani 1 1 d . . . 
C27 C 0.57748(13) -0.07445(6) 0.92223(7) 0.01305(19) Uani 1 1 d . . . 
C28 C 0.64241(15) -0.06543(7) 0.99582(7) 0.0169(2) Uani 1 1 d . . . 
H28 H 0.5917 -0.0705 1.0409 0.020 Uiso 1 1 calc R . . 
C29 C 0.78430(15) -0.04864(7) 1.00142(8) 0.0179(2) Uani 1 1 d . . . 
H29 H 0.8282 -0.0400 1.0501 0.021 Uiso 1 1 calc R . . 
C30 C 0.85990(14) -0.04500(7) 0.93338(8) 0.0165(2) Uani 1 1 d . . . 
H30 H 0.9562 -0.0376 0.9363 0.020 Uiso 1 1 calc R . . 
C31 C 0.78917(13) -0.05259(6) 0.86069(7) 0.01292(18) Uani 1 1 d . . . 
N32 N 0.64705(11) -0.06211(5) 0.85473(6) 0.01184(16) Uani 1 1 d . . . 
C33 C 0.85133(12) -0.05669(6) 0.78518(7) 0.01274(18) Uani 1 1 d . . . 
C34 C 0.99238(13) -0.04382(7) 0.77023(8) 0.0159(2) Uani 1 1 d . . . 
H34 H 1.0550 -0.0313 0.8109 0.019 Uiso 1 1 calc R . . 
C35 C 1.03758(14) -0.04991(8) 0.69470(8) 0.0185(2) Uani 1 1 d . . . 
H35 H 1.1300 -0.0399 0.6834 0.022 Uiso 1 1 calc R . . 
C36 C 0.94144(14) -0.07144(8) 0.63521(8) 0.0182(2) Uani 1 1 d . . . 
H36 H 0.9703 -0.0776 0.5842 0.022 Uiso 1 1 calc R . . 
C37 C 0.80393(13) -0.08344(7) 0.65283(7) 0.01472(19) Uani 1 1 d . . . 
H37 H 0.7415 -0.0982 0.6130 0.018 Uiso 1 1 calc R . . 
N38 N 0.75615(11) -0.07447(5) 0.72610(6) 0.01191(16) Uani 1 1 d . . . 
P40 P 0.85439(4) -0.27300(2) 0.93377(3) 0.02555(8) Uani 1 1 d . . . 
F41 F 0.89706(18) -0.21801(8) 1.00052(10) 0.0591(4) Uani 1 1 d . . . 
F42 F 0.88193(12) -0.21399(8) 0.86976(9) 0.0509(4) Uani 1 1 d . . . 
F43 F 0.69363(12) -0.24713(6) 0.93479(8) 0.0373(3) Uani 1 1 d . . . 
F44 F 0.82178(15) -0.33040(7) 0.99831(7) 0.0427(3) Uani 1 1 d . . . 
F45 F 1.01366(12) -0.29800(8) 0.93208(10) 0.0502(4) Uani 1 1 d . . . 
F46 F 0.81080(13) -0.32642(7) 0.86582(7) 0.0389(3) Uani 1 1 d . . . 
C50 C 0.94964(19) -0.18026(10) 1.17391(12) 0.0312(3) Uani 1 1 d . . . 
H50A H 0.9207 -0.1649 1.2250 0.037 Uiso 1 1 calc R . . 
H50B H 0.8669 -0.1827 1.1392 0.037 Uiso 1 1 calc R . . 
Cl51 Cl 1.02589(7) -0.26336(3) 1.18262(3) 0.04399(13) Uani 1 1 d . . . 
Cl52 Cl 1.06910(4) -0.11899(2) 1.13644(2) 0.02551(7) Uani 1 1 d . . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Cl1 0.01614(11) 0.01314(11) 0.01346(11) -0.00039(8) 0.00220(9) 0.00108(9) 
Mo1 0.00945(4) 0.01032(4) 0.00828(4) 0.00033(3) -0.00064(3) -0.00028(3) 
N1 0.0116(4) 0.0134(4) 0.0120(4) 0.0013(3) 0.0003(3) 0.0003(3) 
C2 0.0145(5) 0.0145(5) 0.0178(5) 0.0010(4) -0.0009(4) -0.0012(4) 
C3 0.0181(5) 0.0145(5) 0.0219(6) 0.0007(4) 0.0016(4) -0.0015(4) 
C4 0.0200(5) 0.0133(5) 0.0196(5) 0.0025(4) 0.0036(4) 0.0016(4) 
C5 0.0159(5) 0.0143(5) 0.0155(5) 0.0034(4) 0.0022(4) 0.0032(4) 
C6 0.0118(4) 0.0138(5) 0.0114(4) 0.0018(3) 0.0016(3) 0.0020(3) 
C7 0.0113(4) 0.0151(5) 0.0107(4) 0.0022(3) 0.0008(3) 0.0019(4) 
C8 0.0138(5) 0.0205(5) 0.0126(5) 0.0031(4) -0.0008(4) 0.0029(4) 
C9 0.0136(5) 0.0238(6) 0.0124(5) 0.0009(4) -0.0026(4) 0.0020(4) 
C10 0.0138(5) 0.0201(5) 0.0117(4) -0.0024(4) -0.0015(4) -0.0002(4) 
C11 0.0117(4) 0.0147(5) 0.0100(4) -0.0013(3) -0.0005(3) 0.0002(3) 
N12 0.0109(4) 0.0132(4) 0.0098(4) 0.0001(3) 0.0002(3) 0.0009(3) 
C13 0.0133(4) 0.0140(5) 0.0113(4) -0.0017(3) -0.0008(3) 0.0003(4) 
C14 0.0197(5) 0.0152(5) 0.0162(5) -0.0037(4) -0.0023(4) -0.0011(4) 
C15 0.0243(6) 0.0138(5) 0.0183(5) -0.0025(4) 0.0000(4) 0.0002(4) 
C16 0.0197(5) 0.0130(5) 0.0166(5) 0.0010(4) 0.0004(4) 0.0019(4) 
C17 0.0152(5) 0.0135(5) 0.0139(5) 0.0009(4) -0.0011(4) 0.0016(4) 
N18 0.0121(4) 0.0126(4) 0.0106(4) -0.0004(3) -0.0006(3) 0.0005(3) 
N21 0.0128(4) 0.0119(4) 0.0111(4) 0.0006(3) -0.0004(3) -0.0008(3) 
C22 0.0131(4) 0.0147(5) 0.0134(5) 0.0002(4) -0.0001(4) -0.0018(4) 
C23 0.0145(5) 0.0185(5) 0.0169(5) 0.0007(4) 0.0013(4) -0.0026(4) 
C24 0.0172(5) 0.0192(5) 0.0157(5) 0.0026(4) 0.0039(4) -0.0016(4) 
C25 0.0187(5) 0.0185(5) 0.0117(5) 0.0018(4) 0.0022(4) -0.0013(4) 
C26 0.0146(5) 0.0134(4) 0.0105(4) 0.0011(3) 0.0003(4) -0.0008(4) 
C27 0.0156(5) 0.0139(5) 0.0095(4) 0.0006(3) -0.0006(4) -0.0011(4) 
C28 0.0200(5) 0.0198(5) 0.0107(4) -0.0003(4) -0.0012(4) -0.0027(4) 
C29 0.0205(6) 0.0208(6) 0.0120(5) -0.0001(4) -0.0044(4) -0.0035(4) 
C30 0.0156(5) 0.0183(5) 0.0151(5) -0.0005(4) -0.0046(4) -0.0023(4) 
C31 0.0125(4) 0.0133(5) 0.0127(4) -0.0001(3) -0.0022(4) -0.0007(3) 
N32 0.0122(4) 0.0124(4) 0.0109(4) 0.0003(3) -0.0008(3) -0.0003(3) 
C33 0.0109(4) 0.0130(4) 0.0142(5) -0.0001(4) -0.0017(3) 0.0001(3) 
C34 0.0106(4) 0.0180(5) 0.0191(5) -0.0009(4) -0.0015(4) -0.0001(4) 
C35 0.0117(5) 0.0224(6) 0.0215(6) -0.0009(5) 0.0025(4) 0.0004(4) 
C36 0.0144(5) 0.0236(6) 0.0169(5) -0.0010(4) 0.0030(4) 0.0009(4) 
C37 0.0130(5) 0.0183(5) 0.0129(5) -0.0006(4) 0.0004(4) 0.0011(4) 
N38 0.0113(4) 0.0125(4) 0.0118(4) 0.0003(3) -0.0012(3) 0.0008(3) 
P40 0.02363(18) 0.02877(19) 0.02350(17) 0.01024(15) -0.00821(14) -0.01327(15) 
F41 0.0716(10) 0.0407(7) 0.0623(9) -0.0058(7) -0.0307(8) -0.0234(7) 
F42 0.0248(5) 0.0624(9) 0.0646(9) 0.0456(7) -0.0121(5) -0.0161(5) 
F43 0.0277(5) 0.0327(6) 0.0514(7) 0.0009(5) 0.0017(5) -0.0072(4) 
F44 0.0529(7) 0.0424(7) 0.0316(6) 0.0207(5) -0.0110(5) -0.0216(6) 
F45 0.0220(5) 0.0498(8) 0.0776(10) 0.0265(7) -0.0137(6) -0.0069(5) 
F46 0.0305(5) 0.0567(8) 0.0292(5) -0.0105(5) 0.0005(4) -0.0067(5) 
C50 0.0255(7) 0.0352(9) 0.0332(8) 0.0035(7) 0.0051(6) -0.0034(6) 
Cl51 0.0603(3) 0.0270(2) 0.0431(3) 0.01135(18) -0.0176(2) -0.0064(2) 
Cl52 0.02832(17) 0.02251(15) 0.02537(16) -0.00183(12) -0.00285(13) -0.00560(13)