_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2(1) 
  
_cell_length_a                    12.0758(5) 
_cell_length_b                    12.8000(5) 
_cell_length_c                    20.1759(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3118.6(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     88(2) 

_diffrn_ambient_temperature       88(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker SMART APEX II CCD' 

_refine_ls_number_reflns          6359 
_refine_ls_number_parameters      436 
_refine_ls_R_factor_all           0.0437 
_refine_ls_R_factor_gt            0.0377 
  
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 
Co1 Co 0.60363(3) 0.51010(3) 0.535682(16) 0.02481(10) Uani 1 1 d . . . 
P1 P 0.59652(6) 0.62464(5) 0.61481(3) 0.02586(15) Uani 1 1 d . . . 
N1 N 0.5906(2) 0.7815(2) 0.71692(12) 0.0373(6) Uani 1 1 d . . . 
N3 N 0.7166(2) 0.6246(2) 0.65603(12) 0.0319(5) Uani 1 1 d . . . 
N6 N 0.67865(18) 0.41067(18) 0.59734(11) 0.0264(5) Uani 1 1 d . . . 
N2 N 0.5733(2) 0.74212(19) 0.58378(12) 0.0354(6) Uani 1 1 d . . . 
N5 N 0.6069(2) 0.62081(17) 0.46329(10) 0.0286(4) Uani 1 1 d . . . 
N4 N 0.49176(18) 0.59769(18) 0.66643(11) 0.0271(5) Uani 1 1 d . . . 
N7 N 0.43247(18) 0.48602(17) 0.54225(11) 0.0274(5) Uani 1 1 d . . . 
N8 N 0.60735(19) 0.40061(17) 0.46736(11) 0.0280(4) Uani 1 1 d . . . 
B1 B 0.9263(3) 0.4063(3) 0.44554(17) 0.0332(7) Uani 1 1 d . . . 
B2 B 0.4099(2) 0.5031(3) 0.27090(15) 0.0306(6) Uani 1 1 d . . . 
F1 F 0.84582(16) 0.3812(2) 0.40079(12) 0.0683(7) Uani 1 1 d . . . 
F2 F 0.9457(3) 0.3262(2) 0.48914(14) 0.0864(8) Uani 1 1 d . . . 
F3 F 1.02355(16) 0.42394(18) 0.41155(12) 0.0600(6) Uani 1 1 d . . . 
F4 F 0.8951(2) 0.49505(17) 0.47977(11) 0.0656(6) Uani 1 1 d . . . 
F5 F 0.42438(17) 0.5904(2) 0.23411(14) 0.0756(8) Uani 1 1 d . A . 
F6A F 0.476(2) 0.4367(19) 0.2356(17) 0.115(9) Uani 0.26(3) 1 d P A 1 
F6B F 0.4897(5) 0.4329(5) 0.2628(6) 0.088(3) Uani 0.74(3) 1 d P A 2 
F7 F 0.30528(15) 0.46107(16) 0.25990(11) 0.0509(5) Uani 1 1 d . A . 
F8A F 0.3999(13) 0.557(2) 0.3291(10) 0.077(7) Uani 0.31(4) 1 d P A 1 
F8B F 0.4259(18) 0.5165(17) 0.3358(4) 0.130(5) Uani 0.69(4) 1 d P A 2 
C1 C 0.5896(3) 0.8704(2) 0.67250(15) 0.0430(7) Uani 1 1 d . . . 
H1A H 0.6378 0.9262 0.6904 0.052 Uiso 1 1 calc R . . 
H1B H 0.5134 0.8984 0.6689 0.052 Uiso 1 1 calc R . . 
C2 C 0.6307(3) 0.8376(3) 0.60412(16) 0.0447(8) Uani 1 1 d . . . 
H2A H 0.6162 0.8940 0.5717 0.054 Uiso 1 1 calc R . . 
H2B H 0.7116 0.8250 0.6056 0.054 Uiso 1 1 calc R . . 
C7 C 0.4964(3) 0.7441(2) 0.52771(15) 0.0378(7) Uani 1 1 d . . . 
H3A H 0.4644 0.8149 0.5231 0.045 Uiso 1 1 calc R . . 
H3B H 0.4351 0.6944 0.5358 0.045 Uiso 1 1 calc R . . 
C8 C 0.5558(2) 0.7148(2) 0.46523(14) 0.0322(6) Uani 1 1 d . . . 
C9 C 0.5625(3) 0.7847(3) 0.41240(16) 0.0412(7) Uani 1 1 d . . . 
H5A H 0.5252 0.8499 0.4148 0.049 Uiso 1 1 calc R . . 
C10 C 0.6228(3) 0.7597(3) 0.35704(15) 0.0453(8) Uani 1 1 d . . . 
H6A H 0.6265 0.8062 0.3204 0.054 Uiso 1 1 calc R . . 
C11 C 0.6780(3) 0.6650(3) 0.35587(15) 0.0385(7) Uani 1 1 d . . . 
H7A H 0.7214 0.6459 0.3186 0.046 Uiso 1 1 calc R . . 
C12 C 0.6692(2) 0.5989(2) 0.40930(14) 0.0321(6) Uani 1 1 d . . . 
H8A H 0.7087 0.5348 0.4083 0.038 Uiso 1 1 calc R . . 
C3 C 0.6923(3) 0.7490(3) 0.74711(15) 0.0409(7) Uani 1 1 d . . . 
H9A H 0.6859 0.7551 0.7959 0.049 Uiso 1 1 calc R . . 
H9B H 0.7530 0.7955 0.7324 0.049 Uiso 1 1 calc R . . 
C4 C 0.7197(3) 0.6371(3) 0.72885(14) 0.0370(7) Uani 1 1 d . . . 
H10A H 0.7944 0.6190 0.7456 0.044 Uiso 1 1 calc R . . 
H10B H 0.6656 0.5893 0.7497 0.044 Uiso 1 1 calc R . . 
C13 C 0.8003(2) 0.5562(2) 0.62594(15) 0.0348(7) Uani 1 1 d . . . 
H11A H 0.8722 0.5677 0.6484 0.042 Uiso 1 1 calc R . . 
H11B H 0.8095 0.5755 0.5787 0.042 Uiso 1 1 calc R . . 
C14 C 0.7705(2) 0.4420(2) 0.63044(13) 0.0306(6) Uani 1 1 d . . . 
C15 C 0.8319(2) 0.3729(3) 0.66818(14) 0.0351(6) Uani 1 1 d . . . 
H13A H 0.8953 0.3963 0.6918 0.042 Uiso 1 1 calc R . . 
C16 C 0.7997(3) 0.2695(3) 0.67109(15) 0.0384(7) Uani 1 1 d . . . 
H14A H 0.8420 0.2206 0.6959 0.046 Uiso 1 1 calc R . . 
C17 C 0.7058(3) 0.2375(2) 0.63766(14) 0.0351(7) Uani 1 1 d . . . 
H15A H 0.6819 0.1669 0.6398 0.042 Uiso 1 1 calc R . . 
C18 C 0.6472(2) 0.3106(2) 0.60085(13) 0.0295(6) Uani 1 1 d . . . 
H16A H 0.5829 0.2889 0.5775 0.035 Uiso 1 1 calc R . . 
C5 C 0.4881(3) 0.7458(3) 0.74428(15) 0.0363(7) Uani 1 1 d . . . 
H17A H 0.4435 0.8067 0.7586 0.044 Uiso 1 1 calc R . . 
H17B H 0.5032 0.7022 0.7838 0.044 Uiso 1 1 calc R . . 
C6 C 0.4223(2) 0.6822(2) 0.69404(14) 0.0336(6) Uani 1 1 d . . . 
H18A H 0.3563 0.6517 0.7158 0.040 Uiso 1 1 calc R . . 
H18B H 0.3967 0.7283 0.6578 0.040 Uiso 1 1 calc R . . 
C19 C 0.4417(2) 0.4936(2) 0.66255(12) 0.0268(5) Uani 1 1 d . . . 
H19A H 0.3928 0.4830 0.7013 0.032 Uiso 1 1 calc R . . 
H19B H 0.5008 0.4401 0.6642 0.032 Uiso 1 1 calc R . . 
C20 C 0.3752(2) 0.4795(2) 0.59970(13) 0.0276(6) Uani 1 1 d . . . 
C21 C 0.2612(2) 0.4656(2) 0.60124(16) 0.0354(7) Uani 1 1 d . . . 
H21A H 0.2229 0.4621 0.6423 0.042 Uiso 1 1 calc R . . 
C22 C 0.2041(2) 0.4567(3) 0.54166(18) 0.0421(7) Uani 1 1 d . . . 
H22A H 0.1262 0.4463 0.5413 0.050 Uiso 1 1 calc R . . 
C23 C 0.2620(3) 0.4630(2) 0.48346(17) 0.0392(7) Uani 1 1 d . . . 
H23A H 0.2246 0.4572 0.4422 0.047 Uiso 1 1 calc R . . 
C24 C 0.3750(2) 0.4778(2) 0.48523(14) 0.0330(6) Uani 1 1 d . . . 
H24A H 0.4141 0.4825 0.4445 0.040 Uiso 1 1 calc R . . 
C25 C 0.5992(2) 0.3385(2) 0.42746(12) 0.0260(5) Uani 1 1 d . . . 
C26 C 0.5876(3) 0.2611(3) 0.37590(15) 0.0384(7) Uani 1 1 d . . . 
H26A H 0.5340 0.2079 0.3899 0.058 Uiso 1 1 calc R . . 
H26B H 0.6595 0.2280 0.3676 0.058 Uiso 1 1 calc R . . 
H26C H 0.5614 0.2947 0.3352 0.058 Uiso 1 1 calc R . . 
  
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 
Co1 0.03088(18) 0.02312(17) 0.02041(16) -0.00036(13) -0.00011(14) -0.00098(14) 
P1 0.0321(3) 0.0232(3) 0.0222(3) -0.0014(3) 0.0027(3) -0.0055(3) 
N1 0.0428(14) 0.0350(13) 0.0340(12) -0.0068(10) 0.0073(11) -0.0118(11) 
N3 0.0304(11) 0.0355(13) 0.0297(12) -0.0062(10) 0.0023(9) -0.0088(11) 
N6 0.0305(11) 0.0279(12) 0.0209(10) 0.0005(9) 0.0010(9) 0.0018(9) 
N2 0.0554(16) 0.0217(12) 0.0290(11) -0.0007(10) 0.0087(11) -0.0061(11) 
N5 0.0336(11) 0.0294(11) 0.0229(10) 0.0000(9) -0.0022(12) -0.0016(10) 
N4 0.0284(11) 0.0275(12) 0.0255(11) -0.0022(9) 0.0021(9) -0.0056(9) 
N7 0.0303(10) 0.0222(11) 0.0299(11) 0.0005(10) -0.0071(9) 0.0014(8) 
N8 0.0321(11) 0.0279(11) 0.0240(10) 0.0011(9) 0.0016(11) 0.0016(10) 
B1 0.0349(17) 0.0310(17) 0.0337(16) -0.0047(13) -0.0036(13) 0.0036(13) 
B2 0.0299(14) 0.0298(16) 0.0321(15) 0.0010(13) -0.0023(12) -0.0040(14) 
F1 0.0345(10) 0.103(2) 0.0677(14) -0.0369(14) -0.0065(10) -0.0018(11) 
F2 0.114(2) 0.0664(16) 0.0789(17) 0.0275(14) 0.0064(16) 0.0193(15) 
F3 0.0327(9) 0.0610(14) 0.0862(16) -0.0076(12) 0.0054(10) -0.0062(9) 
F4 0.0967(17) 0.0467(12) 0.0534(12) -0.0181(9) 0.0082(12) 0.0086(13) 
F5 0.0428(11) 0.0700(16) 0.114(2) 0.0569(15) 0.0092(12) 0.0027(10) 
F6A 0.076(12) 0.093(13) 0.174(18) -0.104(13) 0.083(11) -0.049(9) 
F6B 0.038(2) 0.034(3) 0.191(7) 0.015(3) -0.015(3) 0.0160(18) 
F7 0.0336(9) 0.0451(11) 0.0741(14) 0.0057(10) -0.0074(9) -0.0049(8) 
F8A 0.053(7) 0.133(14) 0.045(8) -0.055(9) -0.009(5) 0.003(7) 
F8B 0.167(10) 0.192(11) 0.031(2) 0.026(5) -0.024(4) -0.098(8) 
C1 0.0566(19) 0.0306(15) 0.0417(16) -0.0081(13) 0.0117(16) -0.0093(15) 
C2 0.066(2) 0.0280(15) 0.0399(17) -0.0026(13) 0.0168(15) -0.0128(14) 
C7 0.0483(17) 0.0274(14) 0.0378(16) 0.0035(13) 0.0039(13) 0.0073(13) 
C8 0.0387(14) 0.0298(14) 0.0280(13) 0.0003(12) -0.0031(12) -0.0016(11) 
C9 0.0528(18) 0.0307(16) 0.0402(17) 0.0072(13) -0.0073(14) 0.0029(13) 
C10 0.060(2) 0.0468(19) 0.0291(15) 0.0150(14) -0.0038(14) -0.0098(17) 
C11 0.0453(16) 0.0431(18) 0.0270(14) 0.0020(13) 0.0024(12) -0.0080(14) 
C12 0.0355(15) 0.0330(16) 0.0277(14) 0.0019(12) 0.0020(11) -0.0055(12) 
C3 0.0466(17) 0.0430(18) 0.0332(15) -0.0135(14) 0.0044(14) -0.0181(14) 
C4 0.0358(14) 0.0453(18) 0.0298(14) -0.0082(13) -0.0041(12) -0.0092(13) 
C13 0.0277(14) 0.0403(16) 0.0364(16) -0.0021(13) 0.0002(12) -0.0076(12) 
C14 0.0279(13) 0.0412(16) 0.0227(13) -0.0027(12) 0.0027(10) 0.0008(12) 
C15 0.0289(14) 0.0488(18) 0.0276(14) -0.0025(13) 0.0018(11) 0.0057(13) 
C16 0.0360(15) 0.0481(19) 0.0310(15) 0.0050(13) 0.0046(13) 0.0163(14) 
C17 0.0484(17) 0.0299(15) 0.0271(14) -0.0003(12) 0.0092(13) 0.0099(13) 
C18 0.0365(14) 0.0290(15) 0.0230(13) -0.0026(11) 0.0050(11) 0.0002(11) 
C5 0.0422(16) 0.0357(16) 0.0309(14) -0.0080(13) 0.0099(13) -0.0089(13) 
C6 0.0337(14) 0.0335(15) 0.0335(14) -0.0054(12) 0.0092(11) -0.0038(12) 
C19 0.0271(12) 0.0279(14) 0.0254(12) 0.0032(11) 0.0010(10) -0.0065(11) 
C20 0.0307(13) 0.0189(13) 0.0333(13) 0.0003(10) -0.0031(10) 0.0017(10) 
C21 0.0304(14) 0.0292(15) 0.0465(17) -0.0041(13) 0.0001(13) -0.0062(11) 
C22 0.0311(15) 0.0378(16) 0.057(2) -0.0107(15) -0.0073(15) -0.0011(12) 
C23 0.0415(16) 0.0300(15) 0.0460(17) -0.0104(13) -0.0186(14) 0.0102(12) 
C24 0.0422(16) 0.0244(14) 0.0324(13) -0.0055(11) -0.0076(12) 0.0065(11) 
C25 0.0237(11) 0.0268(13) 0.0275(13) 0.0036(11) 0.0006(11) 0.0021(11) 
C26 0.0414(16) 0.0394(16) 0.0343(15) -0.0120(13) 0.0000(13) 0.0040(14)