data_rh7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H81 As Cl4 N24 Ni O24 S4 W3' _chemical_formula_weight 2189.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ni' 'Ni' 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'As' 'As' 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'W' 'W' -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.3438(6) _cell_length_b 12.5011(6) _cell_length_c 24.4502(11) _cell_angle_alpha 100.095(2) _cell_angle_beta 90.307(2) _cell_angle_gamma 95.425(2) _cell_volume 3697.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 22237 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 28.50 _exptl_crystal_description plate _exptl_crystal_colour red-brown _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.967 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2144 _exptl_absorpt_coefficient_mu 5.688 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.330 _exptl_absorpt_correction_T_max 0.765 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1K CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 26242 _diffrn_reflns_av_R_equivalents 0.0379 _diffrn_reflns_av_sigmaI/netI 0.0586 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 25.00 _reflns_number_total 12855 _reflns_number_gt 10867 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0022P)^2^+145.9019P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12855 _refine_ls_number_parameters 982 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0798 _refine_ls_R_factor_gt 0.0674 _refine_ls_wR_factor_ref 0.1542 _refine_ls_wR_factor_gt 0.1497 _refine_ls_goodness_of_fit_ref 1.258 _refine_ls_restrained_S_all 1.259 _refine_ls_shift/su_max 0.037 _refine_ls_shift/su_mean 0.001 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 W1 W 0.27357(4) 0.57417(4) 0.31273(2) 0.01211(14) Uani 1 1 d . . . Cl1 Cl 0.2752(5) 0.3750(5) 0.3064(3) 0.0640(16) Uani 1 1 d . . . O12 O 0.4416(9) 0.5675(9) 0.3356(4) 0.026(2) Uani 1 1 d . . . O13 O 0.2678(9) 0.5630(9) 0.4011(5) 0.027(3) Uani 1 1 d . . . W2 W 0.13303(4) 0.73007(4) 0.30962(2) 0.00894(13) Uani 1 1 d . . . O21 O -0.0424(8) 0.7440(8) 0.3039(4) 0.016(2) Uani 1 1 d . . . O22 O 0.1291(9) 0.9025(8) 0.3289(4) 0.023(2) Uani 1 1 d . . . O23 O 0.0852(8) 0.7595(8) 0.3969(4) 0.017(2) Uani 1 1 d . . . W3 W 0.31070(4) 0.72230(5) 0.24438(2) 0.01334(14) Uani 1 1 d . . . O31 O 0.3565(9) 0.7289(9) 0.1594(4) 0.028(3) Uani 1 1 d . . . O32 O 0.4851(8) 0.7406(9) 0.2517(5) 0.025(2) Uani 1 1 d . . . O33 O 0.3412(9) 0.8953(9) 0.2493(5) 0.027(3) Uani 1 1 d . . . Ni Ni 0.14207(15) 0.56760(15) 0.22469(8) 0.0164(4) Uani 1 1 d . . . As As 0.03508(14) 0.46978(14) 0.15688(7) 0.0280(4) Uani 1 1 d . . . O41 O -0.0993(10) 0.4970(12) 0.1490(6) 0.050(4) Uani 1 1 d . . . O42 O 0.0786(13) 0.4729(14) 0.0896(5) 0.063(5) Uani 1 1 d . . . O43 O 0.0077(12) 0.3305(11) 0.1486(7) 0.059(4) Uani 1 1 d . . . S1 S 0.1331(3) 0.7384(3) 0.21467(14) 0.0152(7) Uani 1 1 d . . . S2 S 0.3145(3) 0.5324(3) 0.21841(16) 0.0189(8) Uani 1 1 d . . . S3 S 0.0836(3) 0.5433(3) 0.30731(14) 0.0119(7) Uani 1 1 d . . . S4 S 0.3149(3) 0.7639(3) 0.34218(14) 0.0131(7) Uani 1 1 d . . . Cl2 Cl 0.6288(3) 0.4450(3) 0.29363(15) 0.0217(8) Uani 1 1 d . . . Cl3 Cl -0.1633(3) 0.7317(4) 0.19397(18) 0.0341(10) Uani 1 1 d . . . Cl4 Cl -0.0996(4) 0.4162(4) 0.41708(19) 0.0406(11) Uani 1 1 d . . . C101 C 0.1097(12) 0.9080(11) 0.5669(7) 0.019(3) Uani 1 1 d . . . C102 C 0.1396(11) 1.0297(11) 0.4975(6) 0.015(3) Uani 1 1 d . . . C103 C 0.1606(12) 1.1849(12) 0.4471(6) 0.018(3) Uani 1 1 d . . . C104 C 0.3227(11) 1.1569(11) 0.3899(6) 0.014(3) Uani 1 1 d . . . C105 C 0.4742(11) 1.1862(11) 0.3273(6) 0.014(3) Uani 1 1 d . . . C106 C 0.5921(11) 1.0346(10) 0.3257(6) 0.012(3) Uani 1 1 d . . . C107 C 0.7444(11) 0.9179(11) 0.3252(6) 0.014(3) Uani 1 1 d . . . C108 C 0.3174(11) 1.2172(11) 0.6153(5) 0.013(3) Uani 1 1 d . . . C109 C 0.3138(11) 1.3581(10) 0.5547(6) 0.013(3) Uani 1 1 d . . . C110 C 0.4871(12) 1.3626(11) 0.5033(6) 0.017(3) Uani 1 1 d . . . C111 C 0.6306(11) 1.3614(11) 0.4346(6) 0.014(3) Uani 1 1 d . . . C112 C 0.7460(11) 1.2180(11) 0.4485(6) 0.017(3) Uani 1 1 d . . . C113 C 0.1491(11) 1.1153(11) 0.5904(6) 0.016(3) Uani 1 1 d . . . C114 C 0.1665(10) 1.2034(11) 0.5532(6) 0.012(3) Uani 1 1 d . . . C115 C 0.3241(11) 1.3266(11) 0.4474(6) 0.015(3) Uani 1 1 d . . . C116 C 0.4259(11) 1.3268(11) 0.4109(6) 0.013(3) Uani 1 1 d . . . C117 C 0.6766(11) 1.2102(10) 0.3568(6) 0.013(3) Uani 1 1 d . . . C118 C 0.7636(11) 1.1262(10) 0.3564(6) 0.011(3) Uani 1 1 d . . . N101 N 0.1421(10) 1.0128(9) 0.5510(5) 0.018(3) Uani 1 1 d . . . N102 N 0.1539(10) 1.1394(9) 0.4976(5) 0.016(3) Uani 1 1 d . . . N103 N 0.2732(9) 1.2160(9) 0.4325(5) 0.015(3) Uani 1 1 d . . . N104 N 0.4167(9) 1.2178(9) 0.3778(5) 0.014(2) Uani 1 1 d . . . N105 N 0.5794(9) 1.1420(9) 0.3356(5) 0.012(2) Uani 1 1 d . . . N106 N 0.6985(9) 1.0217(9) 0.3363(5) 0.014(2) Uani 1 1 d . . . N107 N 0.2459(10) 1.1338(9) 0.6263(5) 0.016(3) Uani 1 1 d . . . N108 N 0.2769(9) 1.2521(9) 0.5694(5) 0.011(2) Uani 1 1 d . . . N109 N 0.3739(9) 1.3515(9) 0.5040(5) 0.015(2) Uani 1 1 d . . . N110 N 0.5184(9) 1.3498(9) 0.4497(5) 0.013(2) Uani 1 1 d . . . N111 N 0.6724(9) 1.2559(9) 0.4156(5) 0.014(2) Uani 1 1 d . . . N112 N 0.7955(10) 1.1401(9) 0.4143(5) 0.018(3) Uani 1 1 d . . . O102 O 0.1202(9) 0.9604(8) 0.4554(4) 0.023(2) Uani 1 1 d . . . O104 O 0.2889(9) 1.0676(8) 0.3636(4) 0.023(2) Uani 1 1 d . . . O106 O 0.5232(8) 0.9590(7) 0.3082(4) 0.017(2) Uani 1 1 d . . . O108 O 0.3994(8) 1.2549(8) 0.6418(4) 0.018(2) Uani 1 1 d . . . O110 O 0.5438(8) 1.3836(9) 0.5453(4) 0.022(2) Uani 1 1 d . . . O112 O 0.7614(8) 1.2494(8) 0.4976(4) 0.020(2) Uani 1 1 d . . . C201 C 0.6593(12) 1.4098(11) 0.0832(6) 0.016(3) Uani 1 1 d . . . C202 C 0.7619(13) 1.2469(12) 0.0731(7) 0.027(4) Uani 1 1 d . . . C203 C 0.8833(13) 1.1096(13) 0.0894(7) 0.027(4) Uani 1 1 d . . . C204 C 0.8457(12) 0.9476(12) 0.0150(6) 0.021(3) Uani 1 1 d . . . C205 C 0.8171(13) 0.7579(13) -0.0378(7) 0.025(4) Uani 1 1 d . . . C206 C 0.6678(12) 0.7474(12) -0.1091(6) 0.022(3) Uani 1 1 d . . . C207 C 0.5196(13) 0.6871(12) -0.1791(6) 0.023(3) Uani 1 1 d . . . C208 C 0.5732(13) 1.1482(12) 0.1837(6) 0.019(3) Uani 1 1 d . . . C209 C 0.7032(14) 1.0108(12) 0.1860(6) 0.023(4) Uani 1 1 d . . . C210 C 0.6397(12) 0.8417(11) 0.1194(6) 0.017(3) Uani 1 1 d . . . C211 C 0.6361(13) 0.6607(12) 0.0578(6) 0.022(3) Uani 1 1 d . . . C212 C 0.4739(12) 0.6296(10) -0.0045(6) 0.017(3) Uani 1 1 d . . . C213 C 0.6847(12) 1.2951(12) 0.1591(6) 0.020(3) Uani 1 1 d . . . C214 C 0.7523(12) 1.2013(12) 0.1615(6) 0.021(3) Uani 1 1 d . . . C215 C 0.8164(12) 0.9196(11) 0.1071(6) 0.017(3) Uani 1 1 d . . . C216 C 0.7936(13) 0.8079(12) 0.0661(7) 0.022(3) Uani 1 1 d . . . C217 C 0.6428(12) 0.6218(12) -0.0481(7) 0.021(3) Uani 1 1 d . . . C218 C 0.5483(12) 0.5979(12) -0.0929(6) 0.019(3) Uani 1 1 d . . . N201 N 0.6932(10) 1.3122(10) 0.1022(5) 0.020(3) Uani 1 1 d . . . N202 N 0.7925(10) 1.1750(10) 0.1051(5) 0.018(3) Uani 1 1 d . . . N203 N 0.8454(10) 0.9961(9) 0.0703(5) 0.021(3) Uani 1 1 d . . . N204 N 0.8098(10) 0.8383(10) 0.0121(5) 0.019(3) Uani 1 1 d . . . N205 N 0.7082(10) 0.7177(10) -0.0625(5) 0.022(3) Uani 1 1 d . . . N206 N 0.5718(10) 0.6844(9) -0.1250(5) 0.017(3) Uani 1 1 d . . . N207 N 0.5751(10) 1.2513(10) 0.1728(5) 0.021(3) Uani 1 1 d . . . N208 N 0.6773(10) 1.1162(9) 0.1778(5) 0.020(3) Uani 1 1 d . . . N209 N 0.7129(10) 0.9338(9) 0.1337(5) 0.017(3) Uani 1 1 d . . . N210 N 0.6819(9) 0.7726(9) 0.0764(5) 0.017(3) Uani 1 1 d . . . N211 N 0.5838(11) 0.6434(10) 0.0035(5) 0.023(3) Uani 1 1 d . . . N212 N 0.4518(10) 0.6063(10) -0.0605(5) 0.019(3) Uani 1 1 d . . . O202 O 0.7919(9) 1.2523(10) 0.0252(5) 0.029(3) Uani 1 1 d . . . O204 O 0.8718(9) 0.9910(9) -0.0235(5) 0.030(3) Uani 1 1 d . . . O206 O 0.7105(9) 0.8199(9) -0.1310(4) 0.025(2) Uani 1 1 d . . . O208 O 0.4961(9) 1.0940(9) 0.1989(4) 0.025(2) Uani 1 1 d . . . O210 O 0.5509(9) 0.8279(9) 0.1416(5) 0.031(3) Uani 1 1 d . . . O212 O 0.4077(9) 0.6366(9) 0.0324(4) 0.029(3) Uani 1 1 d . . . O301 O 0.0787(10) 0.5937(10) 0.4542(5) 0.034(3) Uani 1 1 d . . . O302 O 0.6154(9) 0.6008(9) 0.2056(5) 0.027(3) Uani 1 1 d . . . O303 O -0.1645(9) 0.5932(9) 0.3443(5) 0.028(3) Uani 1 1 d . . . O304 O 0.3011(12) 0.9690(12) 0.1599(5) 0.053(4) Uani 1 1 d U . . O305 O 0.2057(11) 0.6584(14) 0.0799(5) 0.061(5) Uani 1 1 d . . . O306 O 0.1188(15) 0.4554(13) -0.0296(6) 0.068(5) Uani 1 1 d . . . O307 O -0.0257(16) 0.1987(19) 0.2513(8) 0.100(7) Uani 1 1 d . . . O308 O 0.0048(14) 0.046(2) 0.2842(11) 0.139(11) Uani 1 1 d . . . O309 O 0.150(3) 0.2424(15) 0.2128(12) 0.178(16) Uani 1 1 d . . . O310 O 0.072(2) 0.281(2) 0.3515(11) 0.158(14) Uani 1 1 d . . . O311 O 0.403(4) 0.921(4) 0.0418(18) 0.35(4) Uani 1 1 d . . . O312 O 0.0568(17) 0.794(4) 0.0654(13) 0.20(2) Uani 1 1 d . . . O313 O 0.080(2) 0.978(3) 0.145(2) 0.29(3) 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 W1 0.0090(3) 0.0117(3) 0.0144(3) -0.0005(2) -0.0032(2) 0.0000(2) Cl1 0.054(3) 0.064(4) 0.077(4) 0.029(3) -0.017(3) -0.007(3) O12 0.024(6) 0.026(6) 0.025(6) -0.004(5) -0.010(5) 0.006(5) O13 0.027(6) 0.026(6) 0.026(6) 0.003(5) -0.003(5) -0.001(5) W2 0.0079(3) 0.0108(3) 0.0072(3) -0.0001(2) 0.0002(2) -0.0006(2) O21 0.017(5) 0.017(5) 0.015(5) 0.000(4) 0.002(4) 0.005(4) O22 0.028(6) 0.019(5) 0.019(6) 0.000(4) -0.009(5) -0.008(5) O23 0.016(5) 0.022(5) 0.011(5) -0.006(4) -0.003(4) 0.004(4) W3 0.0100(3) 0.0159(3) 0.0114(3) -0.0019(2) 0.0026(2) -0.0048(2) O31 0.024(6) 0.036(6) 0.016(6) -0.002(5) 0.009(5) -0.018(5) O32 0.015(5) 0.029(6) 0.027(6) -0.007(5) 0.003(5) -0.002(4) O33 0.026(6) 0.025(6) 0.026(6) -0.002(5) -0.005(5) -0.007(5) Ni 0.0147(9) 0.0177(9) 0.0142(9) -0.0029(7) -0.0001(7) -0.0011(7) As 0.0243(9) 0.0306(9) 0.0223(9) -0.0090(7) -0.0005(7) -0.0068(7) O41 0.025(7) 0.067(10) 0.047(9) -0.017(7) -0.017(6) -0.001(6) O42 0.078(11) 0.088(12) 0.011(7) -0.011(7) 0.000(7) -0.010(9) O43 0.060(10) 0.029(7) 0.076(11) -0.015(7) -0.014(8) -0.017(7) S1 0.0158(18) 0.0175(17) 0.0115(17) 0.0027(14) 0.0002(14) -0.0032(14) S2 0.0126(17) 0.0178(18) 0.022(2) -0.0087(15) 0.0022(15) 0.0009(14) S3 0.0106(16) 0.0142(16) 0.0104(17) 0.0030(13) -0.0003(13) -0.0032(13) S4 0.0088(16) 0.0122(16) 0.0160(18) -0.0015(13) -0.0012(13) -0.0024(13) Cl2 0.0209(19) 0.0210(18) 0.023(2) 0.0026(15) -0.0006(15) 0.0034(14) Cl3 0.024(2) 0.054(3) 0.029(2) 0.023(2) -0.0048(17) 0.0012(19) Cl4 0.032(2) 0.059(3) 0.031(2) 0.021(2) -0.0052(19) -0.024(2) C101 0.015(7) 0.007(7) 0.033(9) 0.007(6) -0.007(6) -0.005(5) C102 0.010(7) 0.015(7) 0.019(8) -0.002(6) 0.002(6) 0.003(6) C103 0.014(7) 0.027(8) 0.014(7) 0.005(6) 0.008(6) -0.003(6) C104 0.014(7) 0.020(7) 0.008(7) 0.000(6) -0.001(6) 0.004(6) C105 0.010(7) 0.024(7) 0.012(7) 0.005(6) 0.002(5) 0.015(6) C106 0.014(7) 0.009(6) 0.013(7) 0.003(5) 0.001(6) 0.001(5) C107 0.014(7) 0.015(7) 0.012(7) 0.002(6) -0.002(6) 0.004(6) C108 0.014(7) 0.016(7) 0.008(7) -0.005(5) 0.002(6) 0.003(6) C109 0.016(7) 0.005(6) 0.016(7) 0.002(5) -0.007(6) -0.004(5) C110 0.019(8) 0.016(7) 0.017(8) 0.007(6) -0.001(6) 0.003(6) C111 0.010(7) 0.011(7) 0.018(8) -0.002(6) 0.004(6) 0.001(5) C112 0.013(7) 0.015(7) 0.022(9) 0.004(6) -0.001(6) 0.000(6) C113 0.015(7) 0.013(7) 0.018(8) -0.001(6) 0.000(6) 0.002(6) C114 0.006(6) 0.012(6) 0.017(7) 0.000(6) 0.003(5) -0.003(5) C115 0.009(7) 0.009(6) 0.026(8) 0.005(6) 0.004(6) -0.003(5) C116 0.012(7) 0.014(7) 0.012(7) 0.000(5) -0.002(5) -0.001(5) C117 0.012(7) 0.009(6) 0.015(7) -0.004(5) -0.006(6) 0.000(5) C118 0.013(7) 0.004(6) 0.014(7) -0.002(5) -0.004(5) -0.004(5) N101 0.024(7) 0.007(6) 0.022(7) 0.003(5) 0.003(5) -0.004(5) N102 0.016(6) 0.019(6) 0.011(6) 0.001(5) -0.001(5) -0.008(5) N103 0.013(6) 0.014(6) 0.015(6) -0.005(5) 0.000(5) 0.002(5) N104 0.013(6) 0.014(6) 0.011(6) -0.001(5) -0.002(5) -0.005(5) N105 0.008(6) 0.012(6) 0.015(6) 0.000(5) -0.007(5) -0.003(4) N106 0.010(6) 0.014(6) 0.014(6) -0.001(5) -0.005(5) -0.003(5) N107 0.022(7) 0.014(6) 0.014(6) 0.003(5) 0.001(5) -0.001(5) N108 0.009(6) 0.011(6) 0.014(6) 0.002(5) -0.001(5) -0.001(4) N109 0.012(6) 0.019(6) 0.014(6) 0.001(5) -0.002(5) 0.000(5) N110 0.011(6) 0.017(6) 0.012(6) 0.005(5) -0.001(5) -0.002(5) N111 0.010(6) 0.018(6) 0.014(6) 0.001(5) 0.003(5) 0.002(5) N112 0.024(7) 0.015(6) 0.014(6) 0.001(5) -0.013(5) 0.006(5) O102 0.033(6) 0.016(5) 0.015(6) -0.004(4) -0.002(5) -0.005(4) O104 0.026(6) 0.017(5) 0.022(6) -0.002(5) 0.005(5) -0.013(4) O106 0.020(5) 0.011(5) 0.018(5) -0.003(4) -0.008(4) -0.005(4) O108 0.018(5) 0.018(5) 0.017(5) 0.006(4) -0.002(4) -0.006(4) O110 0.014(5) 0.035(6) 0.015(5) -0.003(5) -0.004(4) -0.001(4) O112 0.028(6) 0.021(5) 0.013(6) 0.005(4) -0.002(4) 0.005(4) C201 0.024(8) 0.011(7) 0.013(7) 0.005(6) -0.002(6) -0.003(6) C202 0.018(8) 0.020(8) 0.037(10) -0.009(7) -0.006(7) -0.003(6) C203 0.024(9) 0.023(8) 0.036(10) 0.007(7) 0.009(7) -0.004(7) C204 0.016(8) 0.026(8) 0.024(9) 0.009(7) 0.014(6) 0.004(6) C205 0.022(8) 0.028(9) 0.021(8) -0.008(7) -0.002(7) 0.000(7) C206 0.018(8) 0.021(8) 0.024(9) -0.004(7) -0.003(7) 0.004(6) C207 0.032(9) 0.024(8) 0.010(7) 0.000(6) -0.001(6) 0.003(7) C208 0.028(9) 0.020(7) 0.006(7) 0.001(6) -0.003(6) -0.002(7) C209 0.046(10) 0.021(8) 0.005(7) 0.006(6) 0.005(7) 0.006(7) C210 0.018(8) 0.015(7) 0.016(8) 0.000(6) -0.009(6) -0.002(6) C211 0.026(8) 0.023(8) 0.017(8) 0.012(6) -0.008(6) -0.005(6) C212 0.023(8) 0.006(7) 0.023(8) 0.002(6) 0.001(7) -0.002(6) C213 0.023(8) 0.018(7) 0.020(8) 0.008(6) 0.004(6) -0.003(6) C214 0.020(8) 0.015(7) 0.026(9) 0.007(6) 0.007(6) -0.007(6) C215 0.019(8) 0.015(7) 0.019(8) 0.008(6) 0.004(6) 0.001(6) C216 0.023(8) 0.018(8) 0.024(9) 0.005(6) 0.004(7) -0.001(6) C217 0.018(8) 0.017(7) 0.029(9) 0.010(6) 0.010(7) -0.006(6) C218 0.021(8) 0.020(7) 0.016(8) 0.002(6) -0.001(6) 0.000(6) N201 0.023(7) 0.017(6) 0.019(7) 0.004(5) 0.008(5) 0.001(5) N202 0.016(6) 0.020(6) 0.021(7) 0.005(5) 0.010(5) 0.005(5) N203 0.025(7) 0.009(6) 0.029(8) 0.011(5) 0.006(6) -0.008(5) N204 0.023(7) 0.025(7) 0.013(6) 0.010(5) 0.004(5) 0.000(5) N205 0.019(7) 0.025(7) 0.025(7) 0.012(6) 0.007(6) -0.004(5) N206 0.016(6) 0.017(6) 0.017(7) 0.004(5) 0.003(5) -0.003(5) N207 0.020(7) 0.019(6) 0.021(7) -0.005(5) 0.005(5) 0.001(5) N208 0.023(7) 0.014(6) 0.023(7) 0.003(5) 0.007(5) 0.001(5) N209 0.025(7) 0.013(6) 0.011(6) 0.001(5) 0.010(5) -0.008(5) N210 0.015(6) 0.017(6) 0.022(7) 0.012(5) 0.004(5) -0.004(5) N211 0.025(7) 0.021(7) 0.024(7) 0.006(6) 0.005(6) 0.000(5) N212 0.018(7) 0.023(6) 0.017(7) 0.009(5) 0.002(5) -0.003(5) O202 0.030(6) 0.043(7) 0.020(6) 0.013(5) 0.012(5) 0.014(5) O204 0.036(7) 0.033(6) 0.023(6) 0.014(5) 0.006(5) 0.000(5) O206 0.024(6) 0.029(6) 0.024(6) 0.013(5) 0.002(5) 0.000(5) O208 0.025(6) 0.030(6) 0.020(6) 0.003(5) 0.006(5) -0.004(5) O210 0.023(6) 0.030(6) 0.035(7) 0.000(5) 0.012(5) -0.010(5) O212 0.034(7) 0.034(6) 0.019(6) 0.008(5) 0.007(5) -0.004(5) O301 0.038(7) 0.042(7) 0.023(6) 0.017(5) -0.005(5) -0.012(6) O302 0.025(6) 0.028(6) 0.033(7) 0.012(5) 0.000(5) 0.005(5) O303 0.021(6) 0.036(6) 0.025(6) 0.004(5) 0.001(5) -0.002(5) O304 0.069(8) 0.062(7) 0.032(6) 0.026(6) -0.031(6) -0.007(6) O305 0.038(8) 0.112(13) 0.018(7) -0.007(7) 0.004(6) -0.033(8) O306 0.098(14) 0.068(11) 0.047(10) 0.021(8) 0.015(9) 0.023(10) O307 0.083(14) 0.15(2) 0.074(13) 0.046(13) -0.040(11) -0.012(13) O308 0.023(9) 0.25(3) 0.17(2) 0.08(2) 0.041(12) 0.045(14) O309 0.29(4) 0.030(10) 0.20(3) 0.001(13) 0.18(3) -0.018(15) O310 0.18(3) 0.22(3) 0.14(2) 0.14(2) 0.10(2) 0.15(2) O311 0.44(7) 0.28(5) 0.27(5) -0.17(4) -0.28(5) 0.22(5) O312 0.052(13) 0.44(6) 0.19(3) 0.24(4) 0.053(16) 0.07(2) O313 0.10(2) 0.26(4) 0.58(8) 0.30(5) -0.19(4) -0.09(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag W1 O12 2.158(10) . ? W1 O13 2.192(11) . ? W1 S3 2.340(3) . ? W1 S2 2.342(4) . ? W1 S4 2.361(3) . ? W1 Cl1 2.469(6) . ? W1 Ni 2.6740(19) . ? W1 W3 2.7137(8) . ? W1 W2 2.7393(8) . ? W2 O22 2.129(10) . ? W2 O23 2.195(10) . ? W2 O21 2.194(10) . ? W2 S1 2.342(3) . ? W2 S3 2.348(3) . ? W2 S4 2.353(3) . ? W2 Ni 2.6490(18) . ? W2 W3 2.7180(8) . ? W3 O33 2.142(11) . ? W3 O32 2.146(10) . ? W3 O31 2.170(10) . ? W3 S1 2.343(4) . ? W3 S2 2.353(4) . ? W3 S4 2.356(4) . ? W3 Ni 2.6844(19) . ? Ni S1 2.205(4) . ? Ni S3 2.210(4) . ? Ni S2 2.215(4) . ? Ni As 2.225(2) . ? As O43 1.718(13) . ? As O42 1.738(13) . ? As O41 1.741(13) . ? C101 N101 1.453(17) . ? C101 N112 1.472(18) 2_676 ? C102 O102 1.229(17) . ? C102 N101 1.360(19) . ? C102 N102 1.366(18) . ? C103 N102 1.447(18) . ? C103 N103 1.470(18) . ? C104 O104 1.222(17) . ? C104 N103 1.351(17) . ? C104 N104 1.388(18) . ? C105 N104 1.441(17) . ? C105 N105 1.485(16) . ? C106 O106 1.225(16) . ? C106 N105 1.346(17) . ? C106 N106 1.367(17) . ? C107 N106 1.447(17) . ? C107 N107 1.455(17) 2_676 ? C108 O108 1.208(16) . ? C108 N107 1.366(18) . ? C108 N108 1.383(18) . ? C109 N109 1.442(18) . ? C109 N108 1.464(16) . ? C110 O110 1.215(17) . ? C110 N110 1.354(18) . ? C110 N109 1.392(18) . ? C111 N110 1.435(17) . ? C111 N111 1.462(17) . ? C112 O112 1.204(17) . ? C112 N112 1.360(19) . ? C112 N111 1.379(18) . ? C113 N101 1.457(18) . ? C113 N107 1.456(18) . ? C113 C114 1.547(19) . ? C114 N102 1.451(18) . ? C114 N108 1.462(16) . ? C115 N103 1.448(17) . ? C115 N109 1.482(18) . ? C115 C116 1.545(19) . ? C116 N104 1.452(17) . ? C116 N110 1.455(17) . ? C117 N105 1.442(16) . ? C117 N111 1.455(17) . ? C117 C118 1.571(18) . ? C118 N112 1.445(17) . ? C118 N106 1.472(16) . ? N107 C107 1.455(17) 2_676 ? N112 C101 1.472(18) 2_676 ? C201 N212 1.460(18) 2_675 ? C201 N201 1.474(18) . ? C202 O202 1.24(2) . ? C202 N201 1.35(2) . ? C202 N202 1.37(2) . ? C203 N203 1.445(19) . ? C203 N202 1.46(2) . ? C204 O204 1.197(18) . ? C204 N203 1.38(2) . ? C204 N204 1.385(19) . ? C205 N204 1.448(19) . ? C205 N205 1.476(19) . ? C206 O206 1.213(18) . ? C206 N205 1.36(2) . ? C206 N206 1.375(19) . ? C207 N207 1.45(2) 2_675 ? C207 N206 1.474(19) . ? C208 O208 1.213(18) . ? C208 N207 1.359(19) . ? C208 N208 1.382(19) . ? C209 N208 1.432(18) . ? C209 N209 1.473(18) . ? C210 O210 1.237(18) . ? C210 N210 1.377(19) . ? C210 N209 1.387(18) . ? C211 N211 1.445(19) . ? C211 N210 1.452(19) . ? C212 O212 1.217(18) . ? C212 N211 1.360(19) . ? C212 N212 1.369(19) . ? C213 N201 1.448(19) . ? C213 N207 1.473(19) . ? C213 C214 1.51(2) . ? C214 N208 1.454(18) . ? C214 N202 1.461(19) . ? C215 N203 1.447(17) . ? C215 N209 1.447(18) . ? C215 C216 1.57(2) . ? C216 N210 1.445(19) . ? C216 N204 1.447(19) . ? C217 N211 1.457(19) . ? C217 N205 1.477(17) . ? C217 C218 1.57(2) . ? C218 N212 1.436(19) . ? C218 N206 1.453(18) . ? N207 C207 1.45(2) 2_675 ? N212 C201 1.460(18) 2_675 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O12 W1 O13 76.3(4) . . ? O12 W1 S3 162.1(3) . . ? O13 W1 S3 89.2(3) . . ? O12 W1 S2 90.6(3) . . ? O13 W1 S2 159.6(3) . . ? S3 W1 S2 100.22(12) . . ? O12 W1 S4 83.6(3) . . ? O13 W1 S4 86.4(3) . . ? S3 W1 S4 106.29(12) . . ? S2 W1 S4 107.91(13) . . ? O12 W1 Cl1 80.3(3) . . ? O13 W1 Cl1 80.1(3) . . ? S3 W1 Cl1 86.90(16) . . ? S2 W1 Cl1 82.37(18) . . ? S4 W1 Cl1 161.01(16) . . ? O12 W1 Ni 142.1(3) . . ? O13 W1 Ni 140.9(3) . . ? S3 W1 Ni 51.78(9) . . ? S2 W1 Ni 51.89(10) . . ? S4 W1 Ni 101.76(9) . . ? Cl1 W1 Ni 97.14(14) . . ? O12 W1 W3 96.7(3) . . ? O13 W1 W3 141.2(3) . . ? S3 W1 W3 101.19(8) . . ? S2 W1 W3 54.87(9) . . ? S4 W1 W3 54.78(9) . . ? Cl1 W1 W3 137.20(16) . . ? Ni W1 W3 59.76(4) . . ? O12 W1 W2 137.9(3) . . ? O13 W1 W2 100.0(3) . . ? S3 W1 W2 54.38(8) . . ? S2 W1 W2 100.23(9) . . ? S4 W1 W2 54.32(8) . . ? Cl1 W1 W2 141.18(14) . . ? Ni W1 W2 58.58(4) . . ? W3 W1 W2 59.79(2) . . ? O22 W2 O23 76.2(4) . . ? O22 W2 O21 78.9(4) . . ? O23 W2 O21 76.8(4) . . ? O22 W2 S1 90.0(3) . . ? O23 W2 S1 159.3(3) . . ? O21 W2 S1 85.4(3) . . ? O22 W2 S3 160.1(3) . . ? O23 W2 S3 88.3(3) . . ? O21 W2 S3 85.5(3) . . ? S1 W2 S3 101.15(12) . . ? O22 W2 S4 85.6(3) . . ? O23 W2 S4 87.3(3) . . ? O21 W2 S4 160.0(3) . . ? S1 W2 S4 107.29(12) . . ? S3 W2 S4 106.31(12) . . ? O22 W2 Ni 141.9(3) . . ? O23 W2 Ni 140.3(3) . . ? O21 W2 Ni 97.2(3) . . ? S1 W2 Ni 51.98(10) . . ? S3 W2 Ni 52.07(9) . . ? S4 W2 Ni 102.74(9) . . ? O22 W2 W3 99.0(3) . . ? O23 W2 W3 142.1(2) . . ? O21 W2 W3 140.0(3) . . ? S1 W2 W3 54.56(9) . . ? S3 W2 W3 100.86(8) . . ? S4 W2 W3 54.79(9) . . ? Ni W2 W3 60.01(4) . . ? O22 W2 W1 140.2(3) . . ? O23 W2 W1 100.0(3) . . ? O21 W2 W1 139.7(2) . . ? S1 W2 W1 100.48(9) . . ? S3 W2 W1 54.11(8) . . ? S4 W2 W1 54.62(8) . . ? Ni W2 W1 59.48(4) . . ? W3 W2 W1 59.64(2) . . ? O33 W3 O32 79.9(4) . . ? O33 W3 O31 79.9(4) . . ? O32 W3 O31 78.4(4) . . ? O33 W3 S1 87.3(3) . . ? O32 W3 S1 161.3(3) . . ? O31 W3 S1 86.0(3) . . ? O33 W3 S2 163.3(3) . . ? O32 W3 S2 89.6(3) . . ? O31 W3 S2 85.2(3) . . ? S1 W3 S2 99.41(12) . . ? O33 W3 S4 84.5(3) . . ? O32 W3 S4 85.3(3) . . ? O31 W3 S4 159.1(3) . . ? S1 W3 S4 107.16(12) . . ? S2 W3 S4 107.76(13) . . ? O33 W3 Ni 138.5(3) . . ? O32 W3 Ni 141.1(3) . . ? O31 W3 Ni 99.2(3) . . ? S1 W3 Ni 51.47(9) . . ? S2 W3 Ni 51.66(10) . . ? S4 W3 Ni 101.61(9) . . ? O33 W3 W1 139.4(3) . . ? O32 W3 W1 97.4(3) . . ? O31 W3 W1 139.7(3) . . ? S1 W3 W1 101.20(9) . . ? S2 W3 W1 54.51(10) . . ? S4 W3 W1 54.98(8) . . ? Ni W3 W1 59.38(4) . . ? O33 W3 W2 95.8(3) . . ? O32 W3 W2 140.0(3) . . ? O31 W3 W2 140.5(3) . . ? S1 W3 W2 54.52(9) . . ? S2 W3 W2 100.58(9) . . ? S4 W3 W2 54.69(8) . . ? Ni W3 W2 58.72(4) . . ? W1 W3 W2 60.57(2) . . ? S1 Ni S3 110.30(15) . . ? S1 Ni S2 108.27(15) . . ? S3 Ni S2 108.57(15) . . ? S1 Ni As 104.66(13) . . ? S3 Ni As 111.38(12) . . ? S2 Ni As 113.57(13) . . ? S1 Ni W2 56.82(10) . . ? S3 Ni W2 56.93(9) . . ? S2 Ni W2 106.57(11) . . ? As Ni W2 139.63(9) . . ? S1 Ni W1 106.32(11) . . ? S3 Ni W1 56.29(10) . . ? S2 Ni W1 56.32(11) . . ? As Ni W1 149.02(10) . . ? W2 Ni W1 61.94(4) . . ? S1 Ni W3 56.25(10) . . ? S3 Ni W3 105.71(11) . . ? S2 Ni W3 56.42(10) . . ? As Ni W3 142.59(9) . . ? W2 Ni W3 61.27(4) . . ? W1 Ni W3 60.85(4) . . ? O43 As O42 96.4(8) . . ? O43 As O41 95.8(7) . . ? O42 As O41 99.3(7) . . ? O43 As Ni 123.3(5) . . ? O42 As Ni 115.9(5) . . ? O41 As Ni 120.9(4) . . ? Ni S1 W2 71.20(11) . . ? Ni S1 W3 72.28(12) . . ? W2 S1 W3 70.92(10) . . ? Ni S2 W1 71.79(12) . . ? Ni S2 W3 71.91(11) . . ? W1 S2 W3 70.62(10) . . ? Ni S3 W1 71.92(11) . . ? Ni S3 W2 70.99(10) . . ? W1 S3 W2 71.51(9) . . ? W2 S4 W3 70.52(10) . . ? W2 S4 W1 71.06(9) . . ? W3 S4 W1 70.25(9) . . ? N101 C101 N112 111.0(11) . 2_676 ? O102 C102 N101 127.1(13) . . ? O102 C102 N102 124.0(13) . . ? N101 C102 N102 108.7(12) . . ? N102 C103 N103 112.9(12) . . ? O104 C104 N103 126.7(13) . . ? O104 C104 N104 124.5(13) . . ? N103 C104 N104 108.7(12) . . ? N104 C105 N105 114.3(11) . . ? O106 C106 N105 127.4(13) . . ? O106 C106 N106 124.0(12) . . ? N105 C106 N106 108.5(11) . . ? N106 C107 N107 114.4(11) . 2_676 ? O108 C108 N107 126.2(13) . . ? O108 C108 N108 126.6(13) . . ? N107 C108 N108 107.2(11) . . ? N109 C109 N108 114.4(11) . . ? O110 C110 N110 128.5(14) . . ? O110 C110 N109 122.9(13) . . ? N110 C110 N109 108.6(12) . . ? N110 C111 N111 112.1(11) . . ? O112 C112 N112 128.3(13) . . ? O112 C112 N111 125.4(13) . . ? N112 C112 N111 106.3(12) . . ? N101 C113 N107 113.8(11) . . ? N101 C113 C114 103.8(11) . . ? N107 C113 C114 104.0(11) . . ? N102 C114 N108 115.6(11) . . ? N102 C114 C113 102.6(10) . . ? N108 C114 C113 102.2(11) . . ? N103 C115 N109 113.7(11) . . ? N103 C115 C116 103.5(11) . . ? N109 C115 C116 101.5(11) . . ? N104 C116 N110 114.2(11) . . ? N104 C116 C115 103.6(10) . . ? N110 C116 C115 105.5(11) . . ? N105 C117 N111 113.5(11) . . ? N105 C117 C118 103.1(10) . . ? N111 C117 C118 102.0(10) . . ? N112 C118 N106 112.9(11) . . ? N112 C118 C117 102.7(10) . . ? N106 C118 C117 101.9(10) . . ? C102 N101 C101 123.3(12) . . ? C102 N101 C113 111.6(11) . . ? C101 N101 C113 122.7(12) . . ? C102 N102 C103 122.8(12) . . ? C102 N102 C114 112.8(11) . . ? C103 N102 C114 124.4(11) . . ? C104 N103 C115 112.5(11) . . ? C104 N103 C103 121.7(12) . . ? C115 N103 C103 122.2(11) . . ? C104 N104 C105 121.1(11) . . ? C104 N104 C116 111.2(11) . . ? C105 N104 C116 124.9(11) . . ? C106 N105 C117 113.8(11) . . ? C106 N105 C105 123.2(11) . . ? C117 N105 C105 122.9(11) . . ? C106 N106 C107 124.0(11) . . ? C106 N106 C118 112.5(11) . . ? C107 N106 C118 123.4(11) . . ? C108 N107 C107 123.4(12) . 2_676 ? C108 N107 C113 112.8(11) . . ? C107 N107 C113 122.8(11) 2_676 . ? C108 N108 C114 113.0(11) . . ? C108 N108 C109 122.5(11) . . ? C114 N108 C109 119.0(10) . . ? C110 N109 C109 122.9(11) . . ? C110 N109 C115 112.3(11) . . ? C109 N109 C115 124.7(11) . . ? C110 N110 C111 122.5(12) . . ? C110 N110 C116 112.1(11) . . ? C111 N110 C116 125.4(11) . . ? C112 N111 C117 114.1(11) . . ? C112 N111 C111 119.9(12) . . ? C117 N111 C111 121.4(11) . . ? C112 N112 C118 114.7(11) . . ? C112 N112 C101 121.7(12) . 2_676 ? C118 N112 C101 122.3(12) . 2_676 ? N212 C201 N201 112.9(11) 2_675 . ? O202 C202 N201 125.1(15) . . ? O202 C202 N202 126.2(14) . . ? N201 C202 N202 108.8(14) . . ? N203 C203 N202 111.3(13) . . ? O204 C204 N203 127.0(14) . . ? O204 C204 N204 125.9(15) . . ? N203 C204 N204 107.1(12) . . ? N204 C205 N205 111.2(12) . . ? O206 C206 N205 124.1(14) . . ? O206 C206 N206 126.9(14) . . ? N205 C206 N206 108.9(13) . . ? N207 C207 N206 111.8(12) 2_675 . ? O208 C208 N207 127.1(15) . . ? O208 C208 N208 124.7(14) . . ? N207 C208 N208 108.2(12) . . ? N208 C209 N209 113.3(11) . . ? O210 C210 N210 127.3(13) . . ? O210 C210 N209 124.2(13) . . ? N210 C210 N209 108.5(12) . . ? N211 C211 N210 113.1(11) . . ? O212 C212 N211 125.1(14) . . ? O212 C212 N212 126.6(14) . . ? N211 C212 N212 108.3(13) . . ? N201 C213 N207 113.4(12) . . ? N201 C213 C214 104.0(12) . . ? N207 C213 C214 103.0(11) . . ? N208 C214 N202 114.6(12) . . ? N208 C214 C213 105.0(12) . . ? N202 C214 C213 103.8(12) . . ? N203 C215 N209 113.9(12) . . ? N203 C215 C216 103.0(12) . . ? N209 C215 C216 103.2(11) . . ? N210 C216 N204 113.9(13) . . ? N210 C216 C215 103.6(12) . . ? N204 C216 C215 103.2(11) . . ? N211 C217 N205 114.8(12) . . ? N211 C217 C218 102.2(11) . . ? N205 C217 C218 103.6(12) . . ? N212 C218 N206 114.9(12) . . ? N212 C218 C217 103.5(11) . . ? N206 C218 C217 102.4(11) . . ? C202 N201 C213 112.0(13) . . ? C202 N201 C201 122.3(13) . . ? C213 N201 C201 123.2(12) . . ? C202 N202 C214 110.9(12) . . ? C202 N202 C203 121.1(13) . . ? C214 N202 C203 124.7(13) . . ? C204 N203 C203 122.5(12) . . ? C204 N203 C215 113.4(12) . . ? C203 N203 C215 123.7(13) . . ? C204 N204 C216 113.1(12) . . ? C204 N204 C205 122.7(12) . . ? C216 N204 C205 122.1(12) . . ? C206 N205 C205 123.9(12) . . ? C206 N205 C217 111.5(12) . . ? C205 N205 C217 123.0(13) . . ? C206 N206 C218 113.1(12) . . ? C206 N206 C207 120.2(12) . . ? C218 N206 C207 124.3(12) . . ? C208 N207 C207 122.6(13) . 2_675 ? C208 N207 C213 112.4(12) . . ? C207 N207 C213 124.8(12) 2_675 . ? C208 N208 C209 122.4(12) . . ? C208 N208 C214 111.3(12) . . ? C209 N208 C214 126.3(13) . . ? C210 N209 C215 111.7(11) . . ? C210 N209 C209 121.0(12) . . ? C215 N209 C209 122.1(12) . . ? C210 N210 C216 112.0(12) . . ? C210 N210 C211 122.9(12) . . ? C216 N210 C211 121.6(12) . . ? C212 N211 C211 123.2(13) . . ? C212 N211 C217 112.9(13) . . ? C211 N211 C217 123.2(13) . . ? C212 N212 C218 112.9(12) . . ? C212 N212 C201 122.2(12) . 2_675 ? C218 N212 C201 125.0(12) . 2_675 ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 2.215 _refine_diff_density_min -4.151 _refine_diff_density_rms 0.280