_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/c 
  
_cell_length_a                    11.2981(11) 
_cell_length_b                    15.9375(16) 
_cell_length_c                    20.206(2) 
_cell_angle_beta                  105.165(2) 
_cell_volume                      3511.6(6) 
_cell_formula_units_Z             4 
  
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 

_refine_ls_number_reflns          8372 
_refine_ls_number_parameters      461 
_refine_ls_number_restraints      31 
_refine_ls_R_factor_all           0.0565 
_refine_ls_R_factor_gt            0.0433 
_refine_ls_wR_factor_ref          0.1143 
_refine_ls_wR_factor_gt           0.1048 
_refine_ls_goodness_of_fit_ref    1.017 
_refine_ls_restrained_S_all       1.017 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
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 
Ni1 Ni 0.17552(3) 0.55113(2) 0.097603(16) 0.02179(9) Uani 1 1 d . . . 
Fe1 Fe 0.40138(3) 0.66205(2) 0.308998(18) 0.02101(9) Uani 1 1 d . . . 
Cl1 Cl 0.52547(6) 0.57140(4) 0.27067(4) 0.03451(16) Uani 1 1 d . . . 
O1 O 0.1056(2) 0.30421(13) 0.09187(10) 0.0348(5) Uani 1 1 d . . . 
O2 O 0.21570(18) 0.67425(13) -0.06859(9) 0.0318(4) Uani 1 1 d . . . 
O3 O 0.1062(2) 0.36474(14) -0.16253(10) 0.0365(5) Uani 1 1 d . . . 
N1 N 0.1479(2) 0.44214(13) 0.13072(11) 0.0236(4) Uani 1 1 d . . . 
N2 N 0.15532(19) 0.49374(14) 0.01632(10) 0.0241(4) Uani 1 1 d . . . 
N3 N 0.2019(2) 0.64316(15) 0.04210(11) 0.0265(5) Uani 1 1 d . . . 
N4 N 0.42606(19) 0.80208(14) 0.28061(11) 0.0230(4) Uani 1 1 d . . . 
N5 N 0.51002(19) 0.71244(14) 0.40834(11) 0.0247(4) Uani 1 1 d . . . 
N6 N 0.33218(18) 0.57685(13) 0.38532(10) 0.0213(4) Uani 1 1 d . . . 
N7 N 0.2376(2) 0.64717(14) 0.23172(11) 0.0237(4) Uani 1 1 d . . . 
C1 C 0.1250(2) 0.37898(17) 0.08346(13) 0.0267(5) Uani 1 1 d . . . 
C2 C 0.1305(2) 0.41193(18) 0.01459(13) 0.0263(5) Uani 1 1 d . . . 
C3 C 0.1125(2) 0.36727(19) -0.04571(14) 0.0296(6) Uani 1 1 d . . . 
H3A H 0.0940 0.3090 -0.0474 0.036 Uiso 1 1 calc R . . 
C4 C 0.1226(2) 0.4107(2) -0.10493(13) 0.0302(6) Uani 1 1 d . . . 
C5 C 0.1503(2) 0.49602(19) -0.10133(13) 0.0297(6) Uani 1 1 d . . . 
H5A H 0.1584 0.5259 -0.1406 0.036 Uiso 1 1 calc R . . 
C6 C 0.1655(2) 0.53550(18) -0.03923(13) 0.0264(5) Uani 1 1 d . . . 
C7 C 0.1961(2) 0.62610(18) -0.02433(13) 0.0273(5) Uani 1 1 d . . . 
C8 C 0.2299(2) 0.72665(17) 0.06565(13) 0.0255(5) Uani 1 1 d . . . 
C9 C 0.1557(3) 0.79471(19) 0.03749(14) 0.0309(6) Uani 1 1 d . . . 
H9A H 0.0871 0.7868 -0.0009 0.037 Uiso 1 1 calc R . . 
C10 C 0.1828(3) 0.87378(19) 0.06586(14) 0.0340(6) Uani 1 1 d . . . 
H10A H 0.1330 0.9202 0.0463 0.041 Uiso 1 1 calc R . . 
C11 C 0.2820(3) 0.88613(18) 0.12266(14) 0.0303(6) Uani 1 1 d . . . 
H11A H 0.2995 0.9406 0.1419 0.036 Uiso 1 1 calc R . . 
C12 C 0.3560(2) 0.81789(17) 0.15130(13) 0.0252(5) Uani 1 1 d . . . 
C13 C 0.3308(2) 0.73961(16) 0.12132(13) 0.0240(5) Uani 1 1 d . . . 
H13A H 0.3834 0.6938 0.1391 0.029 Uiso 1 1 calc R . . 
C14 C 0.4586(2) 0.82768(16) 0.21555(13) 0.0255(5) Uani 1 1 d . . . 
H14A H 0.4849 0.8871 0.2198 0.031 Uiso 1 1 calc R . . 
H14B H 0.5292 0.7936 0.2109 0.031 Uiso 1 1 calc R . . 
C15 C 0.3101(2) 0.84376(18) 0.28340(14) 0.0286(6) Uani 1 1 d . . . 
H15A H 0.3138 0.9033 0.2721 0.043 Uiso 1 1 calc R . . 
H15B H 0.2988 0.8383 0.3297 0.043 Uiso 1 1 calc R . . 
H15C H 0.2411 0.8172 0.2503 0.043 Uiso 1 1 calc R . . 
C16 C 0.5290(2) 0.83376(17) 0.33668(14) 0.0277(5) Uani 1 1 d . . . 
H16A H 0.5300 0.8958 0.3352 0.033 Uiso 1 1 calc R . . 
H16B H 0.6075 0.8132 0.3297 0.033 Uiso 1 1 calc R . . 
C17 C 0.5178(3) 0.80546(17) 0.40609(14) 0.0281(6) Uani 1 1 d . . . 
H17A H 0.5899 0.8250 0.4421 0.034 Uiso 1 1 calc R . . 
H17B H 0.4434 0.8304 0.4153 0.034 Uiso 1 1 calc R . . 
C18 C 0.6361(2) 0.67682(19) 0.42237(15) 0.0317(6) Uani 1 1 d . . . 
H18A H 0.6860 0.6983 0.4663 0.047 Uiso 1 1 calc R . . 
H18B H 0.6734 0.6932 0.3856 0.047 Uiso 1 1 calc R . . 
H18C H 0.6319 0.6155 0.4244 0.047 Uiso 1 1 calc R . . 
C19 C 0.4514(2) 0.68613(17) 0.46257(13) 0.0262(5) Uani 1 1 d . . . 
H19A H 0.3774 0.7207 0.4598 0.031 Uiso 1 1 calc R . . 
H19B H 0.5090 0.6952 0.5082 0.031 Uiso 1 1 calc R . . 
C20 C 0.4161(2) 0.59483(17) 0.45415(12) 0.0250(5) Uani 1 1 d . . . 
H20A H 0.4911 0.5604 0.4606 0.030 Uiso 1 1 calc R . . 
H20B H 0.3753 0.5787 0.4900 0.030 Uiso 1 1 calc R . . 
C21 C 0.2065(2) 0.60579(17) 0.38364(13) 0.0249(5) Uani 1 1 d . . . 
H21A H 0.1738 0.5716 0.4151 0.037 Uiso 1 1 calc R . . 
H21B H 0.1535 0.6001 0.3370 0.037 Uiso 1 1 calc R . . 
H21C H 0.2093 0.6648 0.3977 0.037 Uiso 1 1 calc R . . 
C22 C 0.3337(2) 0.48283(16) 0.37807(13) 0.0240(5) Uani 1 1 d . . . 
H22A H 0.3285 0.4575 0.4219 0.029 Uiso 1 1 calc R . . 
H22B H 0.4137 0.4663 0.3705 0.029 Uiso 1 1 calc R . . 
C23 C 0.2330(2) 0.44594(16) 0.32105(13) 0.0231(5) Uani 1 1 d . . . 
C24 C 0.1335(2) 0.40494(17) 0.33509(13) 0.0261(5) Uani 1 1 d . . . 
H24A H 0.1283 0.4001 0.3811 0.031 Uiso 1 1 calc R . . 
C25 C 0.0415(2) 0.37093(17) 0.28190(14) 0.0264(5) Uani 1 1 d . . . 
H25A H -0.0243 0.3410 0.2921 0.032 Uiso 1 1 calc R . . 
C26 C 0.0452(2) 0.38044(16) 0.21395(13) 0.0251(5) Uani 1 1 d . . . 
H26A H -0.0185 0.3581 0.1779 0.030 Uiso 1 1 calc R . . 
C27 C 0.1438(2) 0.42331(16) 0.19925(13) 0.0226(5) Uani 1 1 d . . . 
C28 C 0.2385(2) 0.45268(15) 0.25319(13) 0.0220(5) Uani 1 1 d . . . 
H28A H 0.3083 0.4778 0.2435 0.026 Uiso 1 1 calc R . . 
C29 C 0.1137(3) 0.4092(2) -0.22506(15) 0.0364(7) Uani 1 1 d . . . 
H29A H 0.1897 0.4432 -0.2157 0.044 Uiso 1 1 calc R . . 
H29B H 0.0427 0.4474 -0.2404 0.044 Uiso 1 1 calc R . . 
C30 C 0.1140(3) 0.34615(19) -0.27951(15) 0.0337(6) Uani 1 1 d . . . 
H30A H 0.0375 0.3117 -0.2881 0.040 Uiso 1 1 calc R . . 
C31 C 0.2262(3) 0.28865(19) -0.25559(16) 0.0348(6) Uani 1 1 d . . . 
H31A H 0.2220 0.2594 -0.2136 0.052 Uiso 1 1 calc R . . 
H31B H 0.3012 0.3224 -0.2465 0.052 Uiso 1 1 calc R . . 
H31C H 0.2269 0.2474 -0.2915 0.052 Uiso 1 1 calc R . . 
C32 C 0.1166(3) 0.3931(2) -0.34477(16) 0.0363(7) Uani 1 1 d . . . 
H32A H 0.0442 0.4294 -0.3586 0.054 Uiso 1 1 calc R . . 
H32B H 0.1162 0.3527 -0.3814 0.054 Uiso 1 1 calc R . . 
H32C H 0.1910 0.4275 -0.3363 0.054 Uiso 1 1 calc R . . 
C33 C 0.2030(2) 0.61131(16) 0.18016(13) 0.0227(5) Uani 1 1 d . . . 
O5 O 0.4773(6) 1.0142(5) 0.5116(3) 0.0679(11) Uani 0.50 1 d PU A -1 
C34 C 0.4826(9) 1.0378(7) 0.4317(5) 0.0664(11) Uani 0.50 1 d PU A -1 
H34A H 0.5680 1.0334 0.4278 0.080 Uiso 0.50 1 calc PR A -1 
H34B H 0.4311 0.9980 0.3987 0.080 Uiso 0.50 1 calc PR A -1 
C35 C 0.4391(8) 1.1203(6) 0.4167(4) 0.0645(12) Uani 0.50 1 d PU A -1 
H35A H 0.4418 1.1350 0.3701 0.097 Uiso 0.50 1 calc PR A -1 
H35B H 0.4907 1.1592 0.4494 0.097 Uiso 0.50 1 calc PR A -1 
H35C H 0.3544 1.1240 0.4203 0.097 Uiso 0.50 1 calc PR A -1 
C36 C 0.5242(9) 0.9507(7) 0.5352(5) 0.0685(11) Uani 0.50 1 d PU A -1 
H36A H 0.6040 0.9454 0.5240 0.082 Uiso 0.50 1 calc PR A -1 
H36B H 0.4720 0.9033 0.5131 0.082 Uiso 0.50 1 calc PR A -1 
C37 C 0.5439(9) 0.9437(7) 0.6057(5) 0.0685(12) Uani 0.50 1 d PU A -1 
H37A H 0.5820 0.8894 0.6210 0.103 Uiso 0.50 1 calc PR A -1 
H37B H 0.4654 0.9478 0.6176 0.103 Uiso 0.50 1 calc PR A -1 
H37C H 0.5983 0.9890 0.6284 0.103 Uiso 0.50 1 calc PR A -1 
  
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 
Ni1 0.02517(17) 0.02607(17) 0.01447(15) -0.00027(12) 0.00578(12) -0.00017(12) 
Fe1 0.02184(18) 0.02266(18) 0.01870(18) 0.00000(13) 0.00559(13) 0.00040(13) 
Cl1 0.0296(3) 0.0289(3) 0.0488(4) -0.0062(3) 0.0169(3) 0.0005(3) 
O1 0.0503(12) 0.0276(10) 0.0258(10) -0.0039(8) 0.0089(9) -0.0024(9) 
O2 0.0373(11) 0.0412(11) 0.0184(9) 0.0053(8) 0.0100(8) -0.0022(9) 
O3 0.0457(12) 0.0416(12) 0.0208(9) -0.0072(8) 0.0065(9) 0.0088(10) 
N1 0.0270(11) 0.0251(11) 0.0184(10) -0.0009(8) 0.0056(8) -0.0005(8) 
N2 0.0245(10) 0.0307(12) 0.0171(10) -0.0020(9) 0.0057(8) 0.0012(9) 
N3 0.0311(11) 0.0330(12) 0.0159(10) 0.0029(9) 0.0071(9) -0.0001(9) 
N4 0.0232(10) 0.0254(11) 0.0212(10) 0.0009(8) 0.0073(8) 0.0008(8) 
N5 0.0239(10) 0.0263(11) 0.0230(11) 0.0011(9) 0.0043(8) 0.0001(8) 
N6 0.0206(10) 0.0260(11) 0.0158(10) 0.0008(8) 0.0023(8) 0.0012(8) 
N7 0.0262(11) 0.0265(11) 0.0188(10) 0.0036(9) 0.0068(8) 0.0016(8) 
C1 0.0267(13) 0.0306(14) 0.0223(13) -0.0029(10) 0.0058(10) 0.0008(10) 
C2 0.0217(12) 0.0358(14) 0.0211(12) -0.0014(11) 0.0048(10) 0.0031(10) 
C3 0.0286(13) 0.0327(14) 0.0261(13) -0.0055(11) 0.0045(11) 0.0032(11) 
C4 0.0242(13) 0.0458(17) 0.0199(12) -0.0057(11) 0.0042(10) 0.0090(11) 
C5 0.0285(13) 0.0422(16) 0.0183(12) 0.0012(11) 0.0061(10) 0.0073(11) 
C6 0.0227(12) 0.0375(15) 0.0198(12) 0.0020(11) 0.0068(10) 0.0044(10) 
C7 0.0236(12) 0.0383(15) 0.0203(12) 0.0012(11) 0.0064(10) 0.0015(11) 
C8 0.0309(13) 0.0303(13) 0.0175(11) 0.0032(10) 0.0105(10) 0.0003(10) 
C9 0.0355(15) 0.0378(15) 0.0197(12) 0.0082(11) 0.0074(11) 0.0058(12) 
C10 0.0440(16) 0.0341(15) 0.0257(14) 0.0106(12) 0.0123(12) 0.0122(13) 
C11 0.0420(16) 0.0268(13) 0.0249(13) 0.0045(11) 0.0139(12) 0.0053(11) 
C12 0.0291(13) 0.0283(13) 0.0212(12) 0.0036(10) 0.0119(10) 0.0012(10) 
C13 0.0277(12) 0.0257(12) 0.0209(12) 0.0038(10) 0.0105(10) 0.0023(10) 
C14 0.0305(13) 0.0240(13) 0.0245(13) 0.0028(10) 0.0116(11) -0.0007(10) 
C15 0.0301(13) 0.0324(14) 0.0250(13) 0.0004(11) 0.0106(11) 0.0060(11) 
C16 0.0291(13) 0.0263(13) 0.0265(13) -0.0017(10) 0.0051(11) -0.0044(10) 
C17 0.0319(14) 0.0254(13) 0.0241(13) -0.0021(10) 0.0023(11) -0.0032(11) 
C18 0.0227(13) 0.0365(15) 0.0342(15) 0.0024(12) 0.0046(11) -0.0001(11) 
C19 0.0281(13) 0.0324(14) 0.0168(12) -0.0011(10) 0.0034(10) -0.0004(10) 
C20 0.0256(12) 0.0316(14) 0.0161(11) 0.0031(10) 0.0025(9) -0.0004(10) 
C21 0.0226(12) 0.0306(13) 0.0220(12) -0.0002(10) 0.0067(10) 0.0016(10) 
C22 0.0271(12) 0.0263(13) 0.0177(11) 0.0034(10) 0.0046(10) 0.0005(10) 
C23 0.0247(12) 0.0227(12) 0.0211(12) 0.0020(10) 0.0045(10) 0.0021(9) 
C24 0.0298(13) 0.0293(13) 0.0208(12) 0.0009(10) 0.0097(10) 0.0007(10) 
C25 0.0256(12) 0.0270(13) 0.0286(14) -0.0002(11) 0.0108(11) -0.0024(10) 
C26 0.0244(12) 0.0257(13) 0.0247(13) -0.0029(10) 0.0054(10) 0.0000(10) 
C27 0.0261(12) 0.0221(12) 0.0207(12) -0.0002(9) 0.0079(10) 0.0030(9) 
C28 0.0227(12) 0.0205(12) 0.0233(12) 0.0013(9) 0.0068(10) 0.0016(9) 
C29 0.0469(17) 0.0381(16) 0.0241(14) 0.0001(12) 0.0094(12) 0.0024(13) 
C30 0.0346(15) 0.0333(15) 0.0337(15) -0.0024(12) 0.0096(12) -0.0002(12) 
C31 0.0348(15) 0.0331(15) 0.0404(16) 0.0054(12) 0.0168(13) 0.0058(12) 
C32 0.0350(15) 0.0387(16) 0.0385(17) 0.0073(13) 0.0154(13) 0.0060(12) 
C33 0.0242(12) 0.0247(12) 0.0197(12) 0.0055(10) 0.0067(10) 0.0023(9) 
O5 0.064(2) 0.092(3) 0.042(2) -0.020(2) 0.004(2) 0.0124(19) 
C34 0.062(2) 0.091(3) 0.041(2) -0.021(2) 0.005(2) 0.010(2) 
C35 0.060(2) 0.090(3) 0.040(2) -0.021(2) 0.007(2) 0.009(2) 
C36 0.064(2) 0.091(3) 0.045(2) -0.019(2) 0.004(2) 0.011(2) 
C37 0.064(2) 0.090(3) 0.045(2) -0.018(2) 0.004(2) 0.010(2)