_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_cell_length_a                   13.7968(10)
_cell_length_b                   11.2680(8)
_cell_length_c                   29.080(2)
_cell_angle_beta                 93.2721(12)
_cell_volume                     4513.4(6)
_cell_formula_units_Z            4

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_refine_ls_number_reflns         7945
_refine_ls_number_parameters     521
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0369

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.41038(2) 0.48173(2) 0.57268(2) 0.01311(8) Uani 1 1 d . . . . .
Fe1 Fe 0.50950(3) 0.69631(4) 0.57038(2) 0.01438(11) Uani 1 1 d . . . . .
P1 P 0.19354(6) 0.59410(8) 0.56923(3) 0.01808(18) Uani 1 1 d . . . . .
P2 P 0.57908(7) 0.34234(8) 0.64022(3) 0.02145(19) Uani 1 1 d . . . . .
N1 N 0.29908(18) 0.5883(2) 0.54718(9) 0.0160(6) Uani 1 1 d . . . . .
N2 N 0.54459(19) 0.4248(2) 0.59709(9) 0.0169(6) Uani 1 1 d . . . . .
B1 B 0.9229(3) 0.9134(3) 0.64209(12) 0.0158(7) Uani 1 1 d . . . . .
Cl1 Cl 0.26154(10) 0.20842(15) 0.75156(4) 0.0658(4) Uani 1 1 d . . . . .
Cl2 Cl 0.06900(12) 0.29022(19) 0.77190(6) 0.0944(6) Uani 1 1 d . . . . .
C1M C 0.3459(2) 0.3184(3) 0.56257(11) 0.0193(7) Uani 1 1 d . . . . .
H1M1 H 0.3942 0.2613 0.5528 0.029 Uiso 1 1 calc R U . . .
H1M2 H 0.2931 0.3248 0.5387 0.029 Uiso 1 1 calc R U . . .
H1M3 H 0.3198 0.2913 0.5914 0.029 Uiso 1 1 calc R U . . .
C1 C 0.3602(2) 0.6882(3) 0.54815(11) 0.0157(6) Uani 1 1 d . . . . .
C2 C 0.4207(2) 0.7176(3) 0.51118(11) 0.0172(7) Uani 1 1 d . . . . .
H2 H 0.4252 0.6722 0.4818 0.021 Uiso 1 1 calc R U . . .
C3 C 0.4708(2) 0.8242(3) 0.52311(12) 0.0204(7) Uani 1 1 d . . . . .
H3 H 0.5160 0.8678 0.5034 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4446(2) 0.8592(3) 0.56767(12) 0.0230(7) Uani 1 1 d . . . . .
H4 H 0.4684 0.9317 0.5847 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3783(2) 0.7747(3) 0.58391(12) 0.0207(7) Uani 1 1 d . . . . .
H5 H 0.3480 0.7765 0.6143 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5824(2) 0.5411(3) 0.59494(10) 0.0157(6) Uani 1 1 d . . . . .
C7 C 0.6255(2) 0.5888(3) 0.55541(11) 0.0197(7) Uani 1 1 d . . . . .
H7 H 0.6335 0.5462 0.5257 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6566(2) 0.7056(3) 0.56595(12) 0.0205(7) Uani 1 1 d . . . . .
H8 H 0.6917 0.7594 0.5452 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6311(2) 0.7329(3) 0.61128(12) 0.0224(7) Uani 1 1 d . . . . .
H9 H 0.6450 0.8092 0.6279 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5830(2) 0.6337(3) 0.62917(11) 0.0204(7) Uani 1 1 d . . . . .
H10 H 0.5567 0.6276 0.6604 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1282(2) 0.7248(3) 0.55014(13) 0.0264(8) Uani 1 1 d . . . . .
H11A H 0.0610 0.7188 0.5601 0.032 Uiso 1 1 calc R U . . .
H11B H 0.1587 0.7945 0.5659 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1237(3) 0.7475(3) 0.49863(13) 0.0319(9) Uani 1 1 d . . . . .
H12A H 0.1898 0.7523 0.4880 0.048 Uiso 1 1 calc R U . . .
H12B H 0.0897 0.8224 0.4919 0.048 Uiso 1 1 calc R U . . .
H12C H 0.0888 0.6824 0.4827 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1292(2) 0.4613(3) 0.55166(12) 0.0215(7) Uani 1 1 d . . . . .
H13A H 0.1598 0.3936 0.5687 0.026 Uiso 1 1 calc R U . . .
H13B H 0.0619 0.4682 0.5614 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1246(2) 0.4314(3) 0.50053(12) 0.0249(8) Uani 1 1 d . . . . .
H14A H 0.0795 0.4858 0.4839 0.037 Uiso 1 1 calc R U . . .
H14B H 0.1018 0.3496 0.4961 0.037 Uiso 1 1 calc R U . . .
H14C H 0.1893 0.4395 0.4887 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1877(3) 0.5968(3) 0.63139(12) 0.0277(8) Uani 1 1 d . . . . .
H15A H 0.2384 0.6516 0.6442 0.033 Uiso 1 1 calc R U . . .
H15B H 0.1240 0.6300 0.6388 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2007(3) 0.4776(4) 0.65561(13) 0.0346(9) Uani 1 1 d . . . . .
H16A H 0.1440 0.4275 0.6480 0.052 Uiso 1 1 calc R U . . .
H16B H 0.2072 0.4901 0.6890 0.052 Uiso 1 1 calc R U . . .
H16C H 0.2592 0.4386 0.6454 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7121(3) 0.3371(3) 0.64575(12) 0.0283(8) Uani 1 1 d . . . . .
H17A H 0.7368 0.4161 0.6556 0.034 Uiso 1 1 calc R U . . .
H17B H 0.7323 0.2795 0.6701 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7573(3) 0.3027(3) 0.60194(14) 0.0318(9) Uani 1 1 d . . . . .
H18A H 0.7335 0.2243 0.5920 0.048 Uiso 1 1 calc R U . . .
H18B H 0.8281 0.3001 0.6072 0.048 Uiso 1 1 calc R U . . .
H18C H 0.7400 0.3613 0.5780 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5467(3) 0.3866(4) 0.69680(12) 0.0295(8) Uani 1 1 d . . . . .
H19A H 0.5676 0.3237 0.7190 0.035 Uiso 1 1 calc R U . . .
H19B H 0.5830 0.4596 0.7056 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4391(3) 0.4097(4) 0.70105(14) 0.0387(10) Uani 1 1 d . . . . .
H20A H 0.4191 0.4780 0.6819 0.058 Uiso 1 1 calc R U . . .
H20B H 0.4268 0.4263 0.7333 0.058 Uiso 1 1 calc R U . . .
H20C H 0.4019 0.3396 0.6907 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5329(3) 0.1957(3) 0.62745(12) 0.0251(8) Uani 1 1 d . . . . .
H21A H 0.4617 0.2009 0.6215 0.030 Uiso 1 1 calc R U . . .
H21B H 0.5609 0.1675 0.5988 0.030 Uiso 1 1 calc R U . . .
C22 C 0.5546(4) 0.1042(4) 0.66523(14) 0.0432(11) Uani 1 1 d . . . . .
H22A H 0.6246 0.1025 0.6732 0.065 Uiso 1 1 calc R U . . .
H22B H 0.5331 0.0257 0.6543 0.065 Uiso 1 1 calc R U . . .
H22C H 0.5200 0.1256 0.6925 0.065 Uiso 1 1 calc R U . . .
C23 C 0.8620(2) 0.9406(3) 0.59286(11) 0.0173(7) Uani 1 1 d . . . . .
C24 C 0.9036(3) 0.9187(3) 0.55091(12) 0.0240(7) Uani 1 1 d . . . . .
H24 H 0.9691 0.8923 0.5515 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8539(3) 0.9338(3) 0.50843(12) 0.0287(8) Uani 1 1 d . . . . .
H25 H 0.8850 0.9157 0.4810 0.034 Uiso 1 1 calc R U . . .
C26 C 0.7596(3) 0.9747(3) 0.50595(12) 0.0271(8) Uani 1 1 d . . . . .
H26 H 0.7253 0.9853 0.4770 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7159(3) 1.0001(3) 0.54641(12) 0.0233(7) Uani 1 1 d . . . . .
H27 H 0.6513 1.0295 0.5454 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7669(2) 0.9824(3) 0.58868(11) 0.0184(7) Uani 1 1 d . . . . .
H28 H 0.7350 0.9997 0.6160 0.022 Uiso 1 1 calc R U . . .
C29 C 1.0329(2) 0.9711(3) 0.63979(10) 0.0180(7) Uani 1 1 d . . . . .
C30 C 1.0468(3) 1.0796(3) 0.61752(11) 0.0229(7) Uani 1 1 d . . . . .
H30 H 0.9920 1.1193 0.6036 0.027 Uiso 1 1 calc R U . . .
C31 C 1.1378(3) 1.1313(3) 0.61505(12) 0.0308(9) Uani 1 1 d . . . . .
H31 H 1.1439 1.2048 0.5995 0.037 Uiso 1 1 calc R U . . .
C32 C 1.2196(3) 1.0772(4) 0.63494(13) 0.0331(9) Uani 1 1 d . . . . .
H32 H 1.2818 1.1123 0.6329 0.040 Uiso 1 1 calc R U . . .
C33 C 1.2090(3) 0.9709(3) 0.65783(13) 0.0304(8) Uani 1 1 d . . . . .
H33 H 1.2641 0.9328 0.6722 0.036 Uiso 1 1 calc R U . . .
C34 C 1.1175(2) 0.9197(3) 0.65982(11) 0.0209(7) Uani 1 1 d . . . . .
H34 H 1.1122 0.8463 0.6755 0.025 Uiso 1 1 calc R U . . .
C35 C 0.8665(2) 0.9741(3) 0.68466(10) 0.0150(6) Uani 1 1 d . . . . .
C36 C 0.8890(2) 1.0868(3) 0.70252(11) 0.0180(7) Uani 1 1 d . . . . .
H36 H 0.9414 1.1294 0.6905 0.022 Uiso 1 1 calc R U . . .
C37 C 0.8379(2) 1.1389(3) 0.73706(11) 0.0200(7) Uani 1 1 d . . . . .
H37 H 0.8563 1.2152 0.7484 0.024 Uiso 1 1 calc R U . . .
C38 C 0.7604(2) 1.0807(3) 0.75500(11) 0.0191(7) Uani 1 1 d . . . . .
H38 H 0.7249 1.1164 0.7784 0.023 Uiso 1 1 calc R U . . .
C39 C 0.7357(2) 0.9686(3) 0.73806(11) 0.0174(7) Uani 1 1 d . . . . .
H39 H 0.6826 0.9271 0.7499 0.021 Uiso 1 1 calc R U . . .
C40 C 0.7881(2) 0.9172(3) 0.70407(10) 0.0154(6) Uani 1 1 d . . . . .
H40 H 0.7702 0.8401 0.6934 0.018 Uiso 1 1 calc R U . . .
C41 C 0.9298(2) 0.7688(3) 0.65039(10) 0.0146(6) Uani 1 1 d . . . . .
C42 C 0.8973(2) 0.6839(3) 0.61790(11) 0.0178(7) Uani 1 1 d . . . . .
H42 H 0.8695 0.7106 0.5891 0.021 Uiso 1 1 calc R U . . .
C43 C 0.9039(2) 0.5624(3) 0.62581(12) 0.0215(7) Uani 1 1 d . . . . .
H43 H 0.8803 0.5086 0.6026 0.026 Uiso 1 1 calc R U . . .
C44 C 0.9443(2) 0.5193(3) 0.66683(12) 0.0227(7) Uani 1 1 d . . . . .
H44 H 0.9496 0.4363 0.6721 0.027 Uiso 1 1 calc R U . . .
C45 C 0.9770(2) 0.5997(3) 0.70025(11) 0.0205(7) Uani 1 1 d . . . . .
H45 H 1.0050 0.5718 0.7288 0.025 Uiso 1 1 calc R U . . .
C46 C 0.9690(2) 0.7205(3) 0.69220(11) 0.0185(7) Uani 1 1 d . . . . .
H46 H 0.9909 0.7735 0.7160 0.022 Uiso 1 1 calc R U . . .
C47 C 0.1386(4) 0.2088(5) 0.73430(15) 0.0518(13) Uani 1 1 d . . . . .
H47A H 0.1146 0.1260 0.7328 0.062 Uiso 1 1 calc R U . . .
H47B H 0.1301 0.2433 0.7030 0.062 Uiso 1 1 calc R U . . .

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
Pd1 0.01292(13) 0.01350(13) 0.01295(13) 0.00132(9) 0.00128(9) 0.00065(9)
Fe1 0.0138(2) 0.0146(2) 0.0147(2) -0.00122(17) -0.00001(17) 0.00002(17)
P1 0.0127(4) 0.0215(4) 0.0203(4) 0.0000(3) 0.0027(3) 0.0020(3)
P2 0.0293(5) 0.0211(4) 0.0137(4) 0.0035(3) -0.0007(3) 0.0068(4)
N1 0.0128(13) 0.0146(13) 0.0207(14) 0.0017(11) 0.0018(11) 0.0003(10)
N2 0.0178(14) 0.0202(14) 0.0124(13) 0.0020(11) -0.0033(10) 0.0014(11)
B1 0.0177(18) 0.0147(18) 0.0151(17) -0.0003(14) 0.0024(14) 0.0007(14)
Cl1 0.0566(8) 0.0943(11) 0.0449(7) -0.0043(7) -0.0103(6) -0.0249(7)
Cl2 0.0629(9) 0.1330(16) 0.0882(11) -0.0561(11) 0.0126(8) -0.0437(10)
C1M 0.0181(16) 0.0167(16) 0.0229(17) 0.0011(13) 0.0006(13) 0.0022(13)
C1 0.0119(15) 0.0160(16) 0.0187(16) 0.0013(13) -0.0027(12) 0.0041(12)
C2 0.0145(15) 0.0191(16) 0.0178(16) 0.0033(13) -0.0016(12) 0.0031(13)
C3 0.0189(16) 0.0159(16) 0.0261(18) 0.0058(14) -0.0007(14) 0.0017(13)
C4 0.0220(17) 0.0143(16) 0.0324(19) -0.0042(14) -0.0011(14) 0.0033(14)
C5 0.0194(17) 0.0210(17) 0.0218(17) -0.0028(14) 0.0033(13) 0.0048(14)
C6 0.0123(15) 0.0191(16) 0.0153(15) 0.0004(13) -0.0037(12) 0.0010(12)
C7 0.0181(16) 0.0220(17) 0.0184(16) -0.0014(13) -0.0045(13) 0.0069(14)
C8 0.0134(16) 0.0225(17) 0.0253(17) 0.0014(14) -0.0013(13) -0.0018(13)
C9 0.0197(17) 0.0232(18) 0.0233(17) -0.0023(14) -0.0060(14) -0.0033(14)
C10 0.0203(17) 0.0263(18) 0.0143(16) -0.0022(14) -0.0033(13) 0.0014(14)
C11 0.0168(17) 0.0255(19) 0.037(2) 0.0022(16) 0.0040(15) 0.0071(14)
C12 0.027(2) 0.027(2) 0.042(2) 0.0117(17) 0.0021(17) 0.0022(16)
C13 0.0140(16) 0.0262(18) 0.0244(18) 0.0017(14) 0.0027(13) -0.0014(14)
C14 0.0179(17) 0.0289(19) 0.0279(19) -0.0025(15) 0.0010(14) -0.0019(14)
C15 0.0247(19) 0.034(2) 0.0248(19) -0.0037(16) 0.0084(15) -0.0027(16)
C16 0.033(2) 0.047(2) 0.0242(19) 0.0056(17) 0.0037(16) 0.0101(18)
C17 0.032(2) 0.0267(19) 0.0250(19) 0.0055(15) -0.0085(15) -0.0037(16)
C18 0.0264(19) 0.025(2) 0.044(2) -0.0033(17) 0.0030(17) -0.0012(16)
C19 0.034(2) 0.033(2) 0.0216(18) 0.0036(16) -0.0004(15) -0.0003(17)
C20 0.029(2) 0.061(3) 0.027(2) 0.0138(19) 0.0067(16) 0.006(2)
C21 0.0241(18) 0.0226(18) 0.0279(19) 0.0113(15) -0.0043(15) -0.0019(14)
C22 0.068(3) 0.026(2) 0.035(2) 0.0155(18) 0.001(2) 0.007(2)
C23 0.0267(17) 0.0094(14) 0.0157(16) 0.0008(12) 0.0006(13) 0.0011(13)
C24 0.0305(19) 0.0218(18) 0.0201(17) 0.0013(14) 0.0052(14) 0.0077(15)
C25 0.048(2) 0.0232(18) 0.0150(17) 0.0015(14) 0.0040(16) 0.0056(17)
C26 0.039(2) 0.0216(18) 0.0198(17) 0.0022(14) -0.0072(15) -0.0020(16)
C27 0.0256(18) 0.0171(17) 0.0267(18) 0.0015(14) -0.0031(14) -0.0016(14)
C28 0.0232(17) 0.0151(16) 0.0172(16) -0.0018(13) 0.0026(13) -0.0019(13)
C29 0.0250(18) 0.0174(16) 0.0122(15) -0.0039(13) 0.0069(13) -0.0029(13)
C30 0.0293(19) 0.0223(18) 0.0173(16) 0.0027(14) 0.0049(14) -0.0033(15)
C31 0.044(2) 0.0250(19) 0.0239(19) 0.0038(15) 0.0088(17) -0.0131(17)
C32 0.028(2) 0.038(2) 0.034(2) 0.0005(18) 0.0081(16) -0.0118(17)
C33 0.0254(19) 0.033(2) 0.033(2) 0.0002(17) 0.0017(16) -0.0024(16)
C34 0.0212(17) 0.0189(17) 0.0229(17) -0.0005(14) 0.0051(14) -0.0032(14)
C35 0.0182(16) 0.0153(15) 0.0112(14) 0.0015(12) -0.0030(12) 0.0038(13)
C36 0.0187(16) 0.0174(16) 0.0180(16) 0.0016(13) 0.0027(13) -0.0015(13)
C37 0.0262(18) 0.0145(16) 0.0191(16) -0.0019(13) -0.0009(14) 0.0022(14)
C38 0.0213(17) 0.0219(17) 0.0143(15) -0.0009(13) 0.0017(13) 0.0072(14)
C39 0.0145(16) 0.0216(17) 0.0159(16) 0.0029(13) 0.0003(12) 0.0009(13)
C40 0.0176(16) 0.0149(15) 0.0134(15) -0.0001(12) -0.0007(12) 0.0010(13)
C41 0.0121(15) 0.0179(16) 0.0147(15) 0.0007(12) 0.0071(12) 0.0002(12)
C42 0.0159(16) 0.0205(17) 0.0173(16) 0.0003(13) 0.0024(13) -0.0017(13)
C43 0.0223(17) 0.0184(17) 0.0245(18) -0.0038(14) 0.0062(14) -0.0040(14)
C44 0.0235(18) 0.0144(16) 0.0313(19) 0.0046(14) 0.0131(15) 0.0009(14)
C45 0.0207(17) 0.0236(18) 0.0178(16) 0.0081(14) 0.0071(13) 0.0026(14)
C46 0.0185(16) 0.0216(17) 0.0161(16) -0.0014(13) 0.0059(13) -0.0031(13)
C47 0.060(3) 0.060(3) 0.034(2) 0.001(2) -0.008(2) -0.023(3)