data_shelxl loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 8 _journal_issue 3 _journal_year 2017 _journal_page_first 224 _journal_page_last 228 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C58 H80 Fe2 O4 Sn2' _chemical_formula_sum 'C58 H80 Fe2 O4 Sn2' _chemical_formula_weight 1190.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.4783(8) _cell_length_b 10.6447(3) _cell_length_c 22.2712(8) _cell_angle_alpha 90.00 _cell_angle_beta 111.939(4) _cell_angle_gamma 90.00 _cell_volume 5382.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 8905 _cell_measurement_theta_min 3.6728 _cell_measurement_theta_max 75.5754 _exptl_crystal_description plate _exptl_crystal_colour yellow-orange _exptl_crystal_size_max 0.7098 _exptl_crystal_size_mid 0.2650 _exptl_crystal_size_min 0.0892 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.469 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2448 _exptl_absorpt_coefficient_mu 11.866 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.063 _exptl_absorpt_correction_T_max 0.446 _exptl_absorpt_process_details ; Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R. C. Clark & J. S. Reid. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.5081 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18263 _diffrn_reflns_av_R_equivalents 0.0508 _diffrn_reflns_av_sigmaI/netI 0.0406 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 4.28 _diffrn_reflns_theta_max 75.76 _reflns_number_total 5507 _reflns_number_gt 4707 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, (Oxford Diffraction, 2007) ; _computing_cell_refinement ; CrysAlisPro, (Oxford Diffraction, 2007) ; _computing_data_reduction ; CrysAlisPro, (Oxford Diffraction, 2007) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _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^)+(0.0755P)^2^+18.7993P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef 0.000028(11) _refine_ls_number_reflns 5507 _refine_ls_number_parameters 387 _refine_ls_number_restraints 155 _refine_ls_R_factor_all 0.0557 _refine_ls_R_factor_gt 0.0474 _refine_ls_wR_factor_ref 0.1308 _refine_ls_wR_factor_gt 0.1244 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.007 _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 Sn Sn 0.250097(9) 0.530880(16) 0.726015(8) 0.03493(5) Uani 1 1 d . . . Fe Fe 0.038545(19) 0.24959(4) 0.49818(2) 0.03446(11) Uani 1 1 d . A . O1 O 0.23328(12) 0.2210(2) 0.70752(10) 0.0484(6) Uani 1 1 d . . . O2 O 0.23714(9) 0.38847(18) 0.65072(9) 0.0354(5) Uani 1 1 d . A . C1 C 0.23152(12) 0.2714(3) 0.65690(13) 0.0329(7) Uani 1 1 d . . . C2 C 0.22471(13) 0.1938(3) 0.59796(13) 0.0331(7) Uani 1 1 d . A . C3 C 0.27524(14) 0.1682(3) 0.58557(14) 0.0380(7) Uani 1 1 d . . . H3A H 0.3121 0.2002 0.6138 0.046 Uiso 1 1 calc R A . C4 C 0.27250(14) 0.0965(3) 0.53259(14) 0.0412(7) Uani 1 1 d . A . H4A H 0.3071 0.0793 0.5243 0.049 Uiso 1 1 calc R . . C5 C 0.21800(15) 0.0500(3) 0.49153(14) 0.0409(8) Uani 1 1 d . . . H5A H 0.2155 0.0000 0.4553 0.049 Uiso 1 1 calc R A . C6 C 0.16805(14) 0.0762(3) 0.50325(14) 0.0382(8) Uani 1 1 d . A . H6A H 0.1314 0.0438 0.4746 0.046 Uiso 1 1 calc R . . C7 C 0.16942(13) 0.1495(2) 0.55638(13) 0.0327(7) Uani 1 1 d . . . C8 C 0.11454(13) 0.1774(3) 0.56670(13) 0.0357(7) Uani 1 1 d . A . C9 C 0.09845(13) 0.2929(3) 0.58854(14) 0.0367(7) Uani 1 1 d . . . H9A H 0.1231 0.3706 0.6005 0.044 Uiso 1 1 calc R A . C10 C 0.04110(14) 0.2783(3) 0.59006(14) 0.0395(8) Uani 1 1 d . A . H10A H 0.0187 0.3440 0.6033 0.047 Uiso 1 1 calc R . . C11 C 0.02109(14) 0.1554(3) 0.56914(15) 0.0425(8) Uani 1 1 d . . . H11A H -0.0177 0.1188 0.5653 0.051 Uiso 1 1 calc R A . C12 C 0.06619(14) 0.0929(3) 0.55429(14) 0.0385(8) Uani 1 1 d . A . H12A H 0.0643 0.0048 0.5380 0.046 Uiso 1 1 calc R . . C13 C 0.03938(15) 0.3941(3) 0.43833(16) 0.0444(8) Uani 1 1 d . . . H13A H 0.0638 0.4719 0.4517 0.053 Uiso 1 1 calc R A . C14 C -0.01858(14) 0.3784(3) 0.43823(15) 0.0430(8) Uani 1 1 d . A . H14A H -0.0417 0.4428 0.4514 0.052 Uiso 1 1 calc R . . C15 C -0.03719(14) 0.2548(3) 0.41694(15) 0.0448(9) Uani 1 1 d . . . H15A H -0.0758 0.2165 0.4125 0.054 Uiso 1 1 calc R A . C16 C 0.00907(16) 0.1936(3) 0.40341(14) 0.0460(9) Uani 1 1 d . A . H16A H 0.0084 0.1054 0.3876 0.055 Uiso 1 1 calc R . . C17 C 0.05676(15) 0.2812(3) 0.41701(15) 0.0442(8) Uani 1 1 d . A . H17A H 0.0952 0.2654 0.4122 0.053 Uiso 1 1 calc R . . C1A C 0.23098(18) 0.6741(3) 0.65307(14) 0.0506(10) Uani 1 1 d D A . H1AA H 0.2150 0.7477 0.6683 0.061 Uiso 1 1 calc R . . H1AB H 0.2687 0.7005 0.6502 0.061 Uiso 1 1 calc R . . C2A C 0.18893(13) 0.6429(3) 0.58572(13) 0.0353(7) Uani 1 1 d D . . H2AA H 0.1502 0.6202 0.5872 0.042 Uiso 1 1 calc R A . H2AB H 0.2039 0.5689 0.5697 0.042 Uiso 1 1 calc R . . C3A C 0.18082(14) 0.7509(3) 0.53894(14) 0.0410(8) Uani 1 1 d D A . H3AA H 0.2198 0.7742 0.5383 0.049 Uiso 1 1 calc R . . H3AB H 0.1656 0.8244 0.5551 0.049 Uiso 1 1 calc R . . C4A C 0.13939(19) 0.7234(4) 0.47025(17) 0.0597(12) Uani 1 1 d D . . H4AA H 0.1353 0.7986 0.4435 0.090 Uiso 1 1 calc R A . H4AB H 0.1007 0.6993 0.4702 0.090 Uiso 1 1 calc R . . H4AC H 0.1554 0.6545 0.4526 0.090 Uiso 1 1 calc R . . C1C C 0.3333(2) 0.4827(5) 0.7808(3) 0.0388(10) Uani 0.582(7) 1 d PD A 1 H1CA H 0.3389 0.4996 0.8264 0.047 Uiso 0.582(7) 1 calc PR A 1 H1CB H 0.3367 0.3907 0.7766 0.047 Uiso 0.582(7) 1 calc PR A 1 C2C C 0.3844(3) 0.5431(10) 0.7686(3) 0.090(2) Uani 0.582(7) 1 d PD A 1 H2CA H 0.3842 0.6343 0.7772 0.108 Uiso 0.582(7) 1 calc PR A 1 H2CD H 0.4216 0.5082 0.8000 0.108 Uiso 0.582(7) 1 calc PR A 1 C3C C 0.3841(3) 0.5256(11) 0.7025(4) 0.099(2) Uani 0.582(7) 1 d PD A 1 H3CA H 0.3468 0.5596 0.6710 0.118 Uiso 0.582(7) 1 calc PR A 1 H3CB H 0.3849 0.4344 0.6940 0.118 Uiso 0.582(7) 1 calc PR A 1 C4C C 0.4355(4) 0.5881(17) 0.6904(5) 0.191(8) Uani 0.582(7) 1 d PD A 1 H4CA H 0.4380 0.5586 0.6566 0.286 Uiso 0.582(7) 1 calc PR A 1 H4CB H 0.4723 0.5704 0.7269 0.286 Uiso 0.582(7) 1 d PR A 1 H4CC H 0.4298 0.6792 0.6855 0.286 Uiso 0.582(7) 1 d PR A 1 C1CA C 0.3469(3) 0.4751(8) 0.7869(4) 0.0388(10) Uani 0.418(7) 1 d PD A 2 H1CC H 0.3542 0.4772 0.8337 0.047 Uiso 0.418(7) 1 calc PR A 2 H1CD H 0.3554 0.3894 0.7754 0.047 Uiso 0.418(7) 1 calc PR A 2 C2CA C 0.3851(5) 0.5707(12) 0.7708(4) 0.090(2) Uani 0.418(7) 1 d PD A 2 H2CB H 0.3693 0.6556 0.7727 0.108 Uiso 0.418(7) 1 calc PR A 2 H2CC H 0.4253 0.5666 0.8044 0.108 Uiso 0.418(7) 1 calc PR A 2 C3CA C 0.3892(5) 0.5539(11) 0.7064(5) 0.099(2) Uani 0.418(7) 1 d PD A 2 H3CC H 0.4188 0.6133 0.7023 0.118 Uiso 0.418(7) 1 calc PR A 2 H3CD H 0.3507 0.5747 0.6723 0.118 Uiso 0.418(7) 1 calc PR A 2 C4CA C 0.4065(7) 0.4195(13) 0.6954(8) 0.191(8) Uani 0.418(7) 1 d PD A 2 H4CD H 0.3923 0.4029 0.6556 0.286 Uiso 0.418(7) 1 calc PR A 2 H4CE H 0.3916 0.3594 0.7190 0.286 Uiso 0.418(7) 1 d PR A 2 H4CF H 0.4495 0.4138 0.7110 0.286 Uiso 0.418(7) 1 d PR A 2 C1B C 0.1867(3) 0.4860(9) 0.7618(5) 0.034(3) Uani 0.3035(9) 1 d PDU A 1 H1BA H 0.1723 0.4010 0.7455 0.041 Uiso 0.3035(9) 1 calc PR A 1 H1BB H 0.2068 0.4788 0.8094 0.041 Uiso 0.3035(9) 1 calc PR A 1 C2B C 0.1328(4) 0.5678(14) 0.7493(7) 0.106(5) Uani 0.3035(9) 1 d PDU A 1 H2BA H 0.1460 0.6556 0.7606 0.128 Uiso 0.3035(9) 1 calc PR A 1 H2BB H 0.1086 0.5655 0.7025 0.128 Uiso 0.3035(9) 1 calc PR A 1 C3B C 0.0949(5) 0.5319(10) 0.7855(7) 0.075(4) Uani 0.3035(9) 1 d PDU A 1 H3BE H 0.0598 0.5870 0.7708 0.090 Uiso 0.3035(9) 1 calc PR A 1 H3BF H 0.1169 0.5498 0.8320 0.090 Uiso 0.3035(9) 1 calc PR A 1 C4B C 0.0738(8) 0.3954(11) 0.7793(11) 0.112(5) Uani 0.3035(9) 1 d PDU A 1 H4BA H 0.0470 0.3848 0.8024 0.168 Uiso 0.3035(9) 1 d PR A 1 H4BB H 0.1077 0.3394 0.7980 0.168 Uiso 0.3035(9) 1 d PR A 1 H4BC H 0.0531 0.3749 0.7335 0.168 Uiso 0.3035(9) 1 d PR A 1 C1BA C 0.1766(5) 0.4742(12) 0.7581(9) 0.060(4) Uani 0.2943(11) 1 d PDU A 2 H1BC H 0.1569 0.3977 0.7347 0.072 Uiso 0.2943(11) 1 calc PR A 2 H1BD H 0.1924 0.4560 0.8051 0.072 Uiso 0.2943(11) 1 calc PR A 2 C2BA C 0.1331(3) 0.5817(8) 0.7433(4) 0.029(2) Uani 0.2943(11) 1 d PDU A 2 H2BC H 0.1548 0.6589 0.7635 0.035 Uiso 0.2943(11) 1 calc PR A 2 H2BD H 0.1166 0.5952 0.6959 0.035 Uiso 0.2943(11) 1 calc PR A 2 C3BA C 0.0836(4) 0.5648(10) 0.7655(4) 0.046(3) Uani 0.2943(11) 1 d PDU A 2 H3BA H 0.0476 0.5533 0.7263 0.055 Uiso 0.2943(11) 1 calc PR A 2 H3BB H 0.0789 0.6453 0.7853 0.055 Uiso 0.2943(11) 1 calc PR A 2 C4BA C 0.0837(4) 0.4608(11) 0.8129(4) 0.050(3) Uani 0.2943(11) 1 d PDU A 2 H4BD H 0.0449 0.4206 0.7987 0.075 Uiso 0.2943(11) 1 d PR A 2 H4BE H 0.0930 0.4977 0.8559 0.075 Uiso 0.2943(11) 1 d PR A 2 H4BF H 0.1136 0.3979 0.8149 0.075 Uiso 0.2943(11) 1 d PR A 2 C1BC C 0.1819(3) 0.4647(10) 0.7566(6) 0.040(3) Uani 0.4021(12) 1 d PDU A 3 H1BE H 0.1759 0.3740 0.7465 0.048 Uiso 0.4021(12) 1 calc PR A 3 H1BF H 0.1957 0.4736 0.8043 0.048 Uiso 0.4021(12) 1 calc PR A 3 C2BC C 0.1231(3) 0.5306(8) 0.7267(4) 0.050(2) Uani 0.4021(12) 1 d PDU A 3 H2BE H 0.1276 0.6183 0.7426 0.060 Uiso 0.4021(12) 1 calc PR A 3 H2BF H 0.1122 0.5337 0.6792 0.060 Uiso 0.4021(12) 1 calc PR A 3 C3BC C 0.07357(6) 0.47103(15) 0.74045(17) 0.074(3) Uani 0.4021(12) 1 d PDU A 3 H3BC H 0.0890 0.4141 0.7782 0.089 Uiso 0.4021(12) 1 calc PR A 3 H3BD H 0.0480 0.4221 0.7026 0.089 Uiso 0.4021(12) 1 calc PR A 3 C4BC C 0.03893(14) 0.5801(3) 0.7548(3) 0.512(5) Uani 0.4021(12) 1 d PDU . 3 H4BG H 0.0068 0.5474 0.7665 0.768 Uiso 0.4021(12) 1 d PR A 3 H4BH H 0.0226 0.6330 0.7161 0.768 Uiso 0.4021(12) 1 d PR A 3 H4BI H 0.0657 0.6302 0.7907 0.768 Uiso 0.4021(12) 1 d PR A 3 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 Sn 0.05146(10) 0.02258(9) 0.02807(8) 0.00003(6) 0.01179(7) 0.00078(7) Fe 0.0367(2) 0.0249(2) 0.0342(2) 0.00360(17) 0.00449(17) -0.00268(17) O1 0.0833(14) 0.0304(10) 0.0300(9) 0.0043(8) 0.0196(9) 0.0001(11) O2 0.0494(10) 0.0242(9) 0.0310(8) -0.0016(7) 0.0129(8) -0.0014(8) C1 0.0350(12) 0.0274(12) 0.0311(12) 0.0029(11) 0.0064(10) -0.0011(11) C2 0.0461(13) 0.0205(11) 0.0299(12) 0.0033(10) 0.0109(10) -0.0023(11) C3 0.0475(14) 0.0301(14) 0.0324(13) -0.0001(11) 0.0105(11) -0.0023(12) C4 0.0533(15) 0.0353(15) 0.0389(13) -0.0002(12) 0.0218(11) 0.0015(13) C5 0.0603(16) 0.0272(13) 0.0328(13) -0.0034(11) 0.0146(12) 0.0006(13) C6 0.0509(15) 0.0235(13) 0.0308(13) -0.0030(11) 0.0043(12) -0.0032(12) C7 0.0427(13) 0.0194(11) 0.0276(12) 0.0025(10) 0.0036(10) 0.0012(10) C8 0.0418(13) 0.0261(13) 0.0298(12) 0.0031(11) 0.0027(11) 0.0034(11) C9 0.0406(13) 0.0295(13) 0.0329(13) -0.0015(11) 0.0054(11) 0.0008(11) C10 0.0419(14) 0.0371(15) 0.0334(13) 0.0023(12) 0.0071(11) 0.0016(12) C11 0.0446(14) 0.0368(15) 0.0406(14) 0.0078(12) 0.0095(12) -0.0062(13) C12 0.0500(15) 0.0224(12) 0.0340(13) 0.0062(11) 0.0052(12) -0.0032(12) C13 0.0508(16) 0.0273(14) 0.0448(16) 0.0087(12) 0.0061(13) -0.0038(13) C14 0.0445(15) 0.0310(14) 0.0431(15) 0.0094(12) 0.0045(13) 0.0034(13) C15 0.0376(14) 0.0430(17) 0.0398(16) 0.0070(13) -0.0016(12) -0.0023(13) C16 0.0597(18) 0.0364(15) 0.0311(13) 0.0007(12) 0.0044(13) -0.0037(15) C17 0.0495(15) 0.0428(16) 0.0379(14) 0.0091(13) 0.0135(12) -0.0022(14) C1A 0.083(2) 0.0281(14) 0.0306(13) 0.0014(12) 0.0098(14) -0.0081(15) C2A 0.0380(12) 0.0261(13) 0.0417(13) 0.0034(11) 0.0147(11) 0.0018(11) C3A 0.0500(15) 0.0329(15) 0.0384(14) 0.0049(12) 0.0145(12) 0.0008(13) C4A 0.073(2) 0.0393(18) 0.0485(19) 0.0087(16) 0.0017(17) 0.0048(17) C1C 0.0235(19) 0.0415(18) 0.0315(16) 0.0023(13) -0.0128(14) 0.0108(15) C2C 0.072(3) 0.113(5) 0.067(3) 0.009(3) 0.005(2) 0.003(3) C3C 0.084(3) 0.133(6) 0.087(3) 0.003(4) 0.042(3) 0.029(4) C4C 0.084(5) 0.40(2) 0.104(6) 0.051(10) 0.054(4) 0.050(9) C1CA 0.0235(19) 0.0415(18) 0.0315(16) 0.0023(13) -0.0128(14) 0.0108(15) C2CA 0.072(3) 0.113(5) 0.067(3) 0.009(3) 0.005(2) 0.003(3) C3CA 0.084(3) 0.133(6) 0.087(3) 0.003(4) 0.042(3) 0.029(4) C4CA 0.084(5) 0.40(2) 0.104(6) 0.051(10) 0.054(4) 0.050(9) C1B 0.041(4) 0.029(4) 0.038(4) -0.003(3) 0.021(3) -0.005(3) C2B 0.107(7) 0.105(8) 0.104(7) -0.003(6) 0.035(5) 0.003(6) C3B 0.073(6) 0.065(6) 0.077(6) -0.007(5) 0.017(5) 0.009(5) C4B 0.098(7) 0.102(8) 0.130(8) -0.003(6) 0.035(5) 0.002(6) C1BA 0.062(6) 0.062(7) 0.056(6) -0.001(5) 0.023(4) -0.009(5) C2BA 0.032(4) 0.020(4) 0.031(4) -0.008(3) 0.006(3) -0.005(3) C3BA 0.052(4) 0.049(5) 0.040(4) 0.009(4) 0.023(3) -0.001(4) C4BA 0.047(4) 0.080(6) 0.033(4) -0.005(4) 0.026(3) 0.004(4) C1BC 0.044(4) 0.043(4) 0.035(4) -0.002(3) 0.018(3) 0.000(3) C2BC 0.058(4) 0.058(5) 0.029(3) -0.005(3) 0.011(3) 0.021(4) C3BC 0.061(4) 0.108(6) 0.059(4) -0.001(4) 0.029(3) 0.011(4) C4BC 0.512(6) 0.515(7) 0.511(7) 0.000(5) 0.192(4) -0.003(5) _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 Sn C1C 2.010(4) . ? Sn C1B 2.048(11) . ? Sn C1BC 2.144(11) . ? Sn C1A 2.148(3) . ? Sn O2 2.1939(19) . ? Sn C1BA 2.252(17) . ? Sn C1CA 2.325(7) . ? Sn O1 2.450(2) 4_556 ? Fe C13 2.041(3) . ? Fe C12 2.042(3) . ? Fe C17 2.045(4) . ? Fe C10 2.046(3) . ? Fe C11 2.047(3) . ? Fe C16 2.048(3) . ? Fe C15 2.051(3) . ? Fe C9 2.051(3) . ? Fe C14 2.055(3) . ? Fe C8 2.063(3) . ? O1 C1 1.235(4) . ? O1 Sn 2.450(2) 4_546 ? O2 C1 1.267(3) . ? C1 C2 1.507(4) . ? C2 C3 1.391(5) . ? C2 C7 1.405(4) . ? C3 C4 1.385(4) . ? C3 H3A 0.9500 . ? C4 C5 1.396(4) . ? C4 H4A 0.9500 . ? C5 C6 1.371(5) . ? C5 H5A 0.9500 . ? C6 C7 1.408(4) . ? C6 H6A 0.9500 . ? C7 C8 1.475(5) . ? C8 C12 1.429(4) . ? C8 C9 1.430(4) . ? C9 C10 1.425(5) . ? C9 H9A 1.0000 . ? C10 C11 1.413(4) . ? C10 H10A 1.0000 . ? C11 C12 1.430(5) . ? C11 H11A 1.0000 . ? C12 H12A 1.0000 . ? C13 C17 1.415(5) . ? C13 C14 1.428(5) . ? C13 H13A 1.0000 . ? C14 C15 1.415(5) . ? C14 H14A 1.0000 . ? C15 C16 1.433(5) . ? C15 H15A 1.0000 . ? C16 C17 1.435(5) . ? C16 H16A 1.0000 . ? C17 H17A 1.0000 . ? C1A C2A 1.506(4) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C2A C3A 1.514(4) . ? C2A H2AA 0.9900 . ? C2A H2AB 0.9900 . ? C3A C4A 1.515(4) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C4A H4AA 0.9800 . ? C4A H4AB 0.9800 . ? C4A H4AC 0.9800 . ? C1C C2C 1.518(9) . ? C1C H1CA 0.9900 . ? C1C H1CB 0.9900 . ? C2C C3C 1.482(9) . ? C2C H2CA 0.9900 . ? C2C H2CD 0.9900 . ? C3C C4C 1.533(11) . ? C3C H3CA 0.9900 . ? C3C H3CB 0.9900 . ? C4C H4CA 0.8400 . ? C4C H4CB 0.9799 . ? C4C H4CC 0.9800 . ? C1CA C2CA 1.512(11) . ? C1CA H1CC 0.9900 . ? C1CA H1CD 0.9900 . ? C2CA C3CA 1.486(11) . ? C2CA H2CB 0.9900 . ? C2CA H2CC 0.9900 . ? C3CA C4CA 1.537(13) . ? C3CA H3CC 0.9900 . ? C3CA H3CD 0.9900 . ? C4CA H4CD 0.8400 . ? C4CA H4CE 0.9800 . ? C4CA H4CF 0.9800 . ? C1B C2B 1.518(11) . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C2B C3B 1.488(13) . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C3B C4B 1.531(12) . ? C3B H3BE 0.9900 . ? C3B H3BF 0.9900 . ? C3B H4BF 1.5654 . ? C3B H4BI 1.2958 . ? C4B H4BA 0.9800 . ? C4B H4BB 0.9800 . ? C4B H4BC 0.9800 . ? C4B H4BD 0.9937 . ? C4B H4BF 1.0002 . ? C1BA C2BA 1.512(11) . ? C1BA H1BC 0.9900 . ? C1BA H1BD 0.9900 . ? C2BA C3BA 1.482(10) . ? C2BA H2BC 0.9900 . ? C2BA H2BD 0.9900 . ? C3BA C4BA 1.529(11) . ? C3BA H3BA 0.9900 . ? C3BA H3BB 0.9900 . ? C3BA H4BI 1.0827 . ? C4BA H4BA 1.1661 . ? C4BA H4BB 1.5070 . ? C4BA H4BD 0.9800 . ? C4BA H4BE 0.9800 . ? C4BA H4BF 0.9800 . ? C1BC C2BC 1.515(9) . ? C1BC H1BE 0.9900 . ? C1BC H1BF 0.9900 . ? C2BC C3BC 1.497(8) . ? C2BC H2BE 0.9900 . ? C2BC H2BF 0.9900 . ? C3BC C4BC 1.5402(10) . ? C3BC H4BC 1.1246 . ? C3BC H3BC 0.9900 . ? C3BC H3BD 0.9900 . ? C4BC C4BC 1.837(6) 2_556 ? C4BC H4BG 0.9800 . ? C4BC H4BH 0.9800 . ? C4BC H4BI 0.9800 . ? 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 C1C Sn C1B 116.6(3) . . ? C1C Sn C1BC 117.1(3) . . ? C1B Sn C1BC 6.7(4) . . ? C1C Sn C1A 121.7(2) . . ? C1B Sn C1A 118.5(3) . . ? C1BC Sn C1A 119.9(3) . . ? C1C Sn O2 96.42(18) . . ? C1B Sn O2 102.8(3) . . ? C1BC Sn O2 96.2(3) . . ? C1A Sn O2 89.08(10) . . ? C1C Sn C1BA 119.2(4) . . ? C1B Sn C1BA 4.4(5) . . ? C1BC Sn C1BA 3.7(4) . . ? C1A Sn C1BA 117.1(4) . . ? O2 Sn C1BA 98.8(4) . . ? C1C Sn C1CA 1.5(3) . . ? C1B Sn C1CA 118.0(3) . . ? C1BC Sn C1CA 118.4(3) . . ? C1A Sn C1CA 120.6(2) . . ? O2 Sn C1CA 95.4(2) . . ? C1BA Sn C1CA 120.5(4) . . ? C1C Sn O1 86.69(18) . 4_556 ? C1B Sn O1 86.4(3) . 4_556 ? C1BC Sn O1 93.0(3) . 4_556 ? C1A Sn O1 79.08(10) . 4_556 ? O2 Sn O1 167.56(8) . 4_556 ? C1BA Sn O1 90.1(4) . 4_556 ? C1CA Sn O1 87.5(2) . 4_556 ? C13 Fe C12 159.01(15) . . ? C13 Fe C17 40.53(14) . . ? C12 Fe C17 122.91(14) . . ? C13 Fe C10 122.46(13) . . ? C12 Fe C10 68.32(13) . . ? C17 Fe C10 157.52(13) . . ? C13 Fe C11 158.36(15) . . ? C12 Fe C11 40.93(14) . . ? C17 Fe C11 160.11(14) . . ? C10 Fe C11 40.39(13) . . ? C13 Fe C16 68.41(13) . . ? C12 Fe C16 107.54(13) . . ? C17 Fe C16 41.06(14) . . ? C10 Fe C16 160.28(14) . . ? C11 Fe C16 123.94(14) . . ? C13 Fe C15 68.27(13) . . ? C12 Fe C15 123.06(13) . . ? C17 Fe C15 68.86(14) . . ? C10 Fe C15 123.91(14) . . ? C11 Fe C15 108.28(14) . . ? C16 Fe C15 40.92(15) . . ? C13 Fe C9 107.07(12) . . ? C12 Fe C9 68.36(11) . . ? C17 Fe C9 121.22(13) . . ? C10 Fe C9 40.70(13) . . ? C11 Fe C9 68.38(12) . . ? C16 Fe C9 157.54(15) . . ? C15 Fe C9 159.81(14) . . ? C13 Fe C14 40.81(14) . . ? C12 Fe C14 158.76(14) . . ? C17 Fe C14 68.66(14) . . ? C10 Fe C14 108.02(14) . . ? C11 Fe C14 122.73(15) . . ? C16 Fe C14 68.44(14) . . ? C15 Fe C14 40.31(13) . . ? C9 Fe C14 123.44(12) . . ? C13 Fe C8 122.52(13) . . ? C12 Fe C8 40.73(12) . . ? C17 Fe C8 106.32(13) . . ? C10 Fe C8 68.51(13) . . ? C11 Fe C8 68.72(13) . . ? C16 Fe C8 121.80(14) . . ? C15 Fe C8 158.49(13) . . ? C9 Fe C8 40.68(12) . . ? C14 Fe C8 159.31(12) . . ? C1 O1 Sn 148.4(2) . 4_546 ? C1 O2 Sn 125.95(19) . . ? O1 C1 O2 124.0(3) . . ? O1 C1 C2 120.8(3) . . ? O2 C1 C2 115.2(3) . . ? C3 C2 C7 120.8(3) . . ? C3 C2 C1 117.6(2) . . ? C7 C2 C1 121.6(3) . . ? C4 C3 C2 120.9(3) . . ? C4 C3 H3A 119.6 . . ? C2 C3 H3A 119.6 . . ? C3 C4 C5 118.9(3) . . ? C3 C4 H4A 120.5 . . ? C5 C4 H4A 120.5 . . ? C6 C5 C4 120.4(3) . . ? C6 C5 H5A 119.8 . . ? C4 C5 H5A 119.8 . . ? C5 C6 C7 122.0(3) . . ? C5 C6 H6A 119.0 . . ? C7 C6 H6A 119.0 . . ? C2 C7 C6 117.0(3) . . ? C2 C7 C8 122.6(3) . . ? C6 C7 C8 120.4(3) . . ? C12 C8 C9 107.1(3) . . ? C12 C8 C7 125.4(3) . . ? C9 C8 C7 127.5(3) . . ? C12 C8 Fe 68.83(15) . . ? C9 C8 Fe 69.20(15) . . ? C7 C8 Fe 125.5(2) . . ? C10 C9 C8 108.2(3) . . ? C10 C9 Fe 69.47(16) . . ? C8 C9 Fe 70.12(15) . . ? C10 C9 H9A 125.9 . . ? C8 C9 H9A 125.9 . . ? Fe C9 H9A 125.9 . . ? C11 C10 C9 108.5(3) . . ? C11 C10 Fe 69.82(19) . . ? C9 C10 Fe 69.83(18) . . ? C11 C10 H10A 125.8 . . ? C9 C10 H10A 125.8 . . ? Fe C10 H10A 125.8 . . ? C10 C11 C12 107.7(3) . . ? C10 C11 Fe 69.79(19) . . ? C12 C11 Fe 69.35(19) . . ? C10 C11 H11A 126.1 . . ? C12 C11 H11A 126.1 . . ? Fe C11 H11A 126.1 . . ? C8 C12 C11 108.5(3) . . ? C8 C12 Fe 70.44(16) . . ? C11 C12 Fe 69.72(17) . . ? C8 C12 H12A 125.7 . . ? C11 C12 H12A 125.7 . . ? Fe C12 H12A 125.7 . . ? C17 C13 C14 108.8(3) . . ? C17 C13 Fe 69.91(19) . . ? C14 C13 Fe 70.13(19) . . ? C17 C13 H13A 125.6 . . ? C14 C13 H13A 125.6 . . ? Fe C13 H13A 125.6 . . ? C15 C14 C13 107.8(3) . . ? C15 C14 Fe 69.71(17) . . ? C13 C14 Fe 69.06(17) . . ? C15 C14 H14A 126.1 . . ? C13 C14 H14A 126.1 . . ? Fe C14 H14A 126.1 . . ? C14 C15 C16 108.2(3) . . ? C14 C15 Fe 69.98(17) . . ? C16 C15 Fe 69.41(17) . . ? C14 C15 H15A 125.9 . . ? C16 C15 H15A 125.9 . . ? Fe C15 H15A 125.9 . . ? C15 C16 C17 107.7(3) . . ? C15 C16 Fe 69.66(18) . . ? C17 C16 Fe 69.37(18) . . ? C15 C16 H16A 126.1 . . ? C17 C16 H16A 126.1 . . ? Fe C16 H16A 126.1 . . ? C13 C17 C16 107.5(3) . . ? C13 C17 Fe 69.6(2) . . ? C16 C17 Fe 69.6(2) . . ? C13 C17 H17A 126.3 . . ? C16 C17 H17A 126.3 . . ? Fe C17 H17A 126.3 . . ? C2A C1A Sn 118.1(2) . . ? C2A C1A H1AA 107.8 . . ? Sn C1A H1AA 107.8 . . ? C2A C1A H1AB 107.8 . . ? Sn C1A H1AB 107.8 . . ? H1AA C1A H1AB 107.1 . . ? C1A C2A C3A 112.5(2) . . ? C1A C2A H2AA 109.1 . . ? C3A C2A H2AA 109.1 . . ? C1A C2A H2AB 109.1 . . ? C3A C2A H2AB 109.1 . . ? H2AA C2A H2AB 107.8 . . ? C2A C3A C4A 114.5(3) . . ? C2A C3A H3AA 108.6 . . ? C4A C3A H3AA 108.6 . . ? C2A C3A H3AB 108.6 . . ? C4A C3A H3AB 108.6 . . ? H3AA C3A H3AB 107.6 . . ? C3A C4A H4AA 109.5 . . ? C3A C4A H4AB 109.5 . . ? H4AA C4A H4AB 109.5 . . ? C3A C4A H4AC 109.5 . . ? H4AA C4A H4AC 109.5 . . ? H4AB C4A H4AC 109.5 . . ? C2C C1C Sn 120.0(4) . . ? C2C C1C H1CA 107.3 . . ? Sn C1C H1CA 107.3 . . ? C2C C1C H1CB 107.3 . . ? Sn C1C H1CB 107.3 . . ? H1CA C1C H1CB 106.9 . . ? C3C C2C C1C 115.2(6) . . ? C3C C2C H2CA 108.5 . . ? C1C C2C H2CA 108.5 . . ? C3C C2C H2CD 108.5 . . ? C1C C2C H2CD 108.5 . . ? H2CA C2C H2CD 107.5 . . ? C2C C3C C4C 114.9(8) . . ? C2C C3C H3CA 108.6 . . ? C4C C3C H3CA 108.6 . . ? C2C C3C H3CB 108.6 . . ? C4C C3C H3CB 108.6 . . ? H3CA C3C H3CB 107.5 . . ? C3C C4C H4CA 109.5 . . ? C3C C4C H4CB 109.3 . . ? H4CA C4C H4CB 108.7 . . ? C3C C4C H4CC 110.9 . . ? H4CA C4C H4CC 108.9 . . ? H4CB C4C H4CC 109.5 . . ? C2CA C1CA Sn 106.0(6) . . ? C2CA C1CA H1CC 110.5 . . ? Sn C1CA H1CC 110.5 . . ? C2CA C1CA H1CD 110.5 . . ? Sn C1CA H1CD 110.5 . . ? H1CC C1CA H1CD 108.7 . . ? C3CA C2CA C1CA 114.7(9) . . ? C3CA C2CA H2CB 108.6 . . ? C1CA C2CA H2CB 108.6 . . ? C3CA C2CA H2CC 108.6 . . ? C1CA C2CA H2CC 108.6 . . ? H2CB C2CA H2CC 107.6 . . ? C2CA C3CA C4CA 112.8(10) . . ? C2CA C3CA H3CC 109.0 . . ? C4CA C3CA H3CC 109.0 . . ? C2CA C3CA H3CD 109.0 . . ? C4CA C3CA H3CD 109.0 . . ? H3CC C3CA H3CD 107.8 . . ? C3CA C4CA H4CD 109.5 . . ? C3CA C4CA H4CE 110.1 . . ? H4CD C4CA H4CE 109.8 . . ? C3CA C4CA H4CF 108.9 . . ? H4CD C4CA H4CF 109.1 . . ? H4CE C4CA H4CF 109.5 . . ? C2B C1B Sn 121.9(8) . . ? C2B C1B H1BA 106.8 . . ? Sn C1B H1BA 106.8 . . ? C2B C1B H1BB 106.8 . . ? Sn C1B H1BB 106.8 . . ? H1BA C1B H1BB 106.7 . . ? C3B C2B C1B 115.5(10) . . ? C3B C2B H2BA 108.4 . . ? C1B C2B H2BA 108.4 . . ? C3B C2B H2BB 108.4 . . ? C1B C2B H2BB 108.4 . . ? H2BA C2B H2BB 107.5 . . ? C2B C3B C4B 116.9(12) . . ? C2B C3B H3BE 108.1 . . ? C4B C3B H3BE 108.1 . . ? C2B C3B H3BF 108.1 . . ? C4B C3B H3BF 108.1 . . ? H3BE C3B H3BF 107.3 . . ? C2B C3B H4BF 108.4 . . ? C4B C3B H4BF 37.7 . . ? H3BE C3B H4BF 139.4 . . ? H3BF C3B H4BF 77.2 . . ? C2B C3B H4BI 108.5 . . ? C4B C3B H4BI 126.5 . . ? H3BE C3B H4BI 27.3 . . ? H3BF C3B H4BI 81.6 . . ? H4BF C3B H4BI 141.5 . . ? C3B C4B H4BA 109.4 . . ? C3B C4B H4BB 109.6 . . ? H4BA C4B H4BB 109.5 . . ? C3B C4B H4BC 109.4 . . ? H4BA C4B H4BC 109.5 . . ? H4BB C4B H4BC 109.5 . . ? C3B C4B H4BD 88.6 . . ? H4BA C4B H4BD 22.7 . . ? H4BB C4B H4BD 127.4 . . ? H4BC C4B H4BD 109.7 . . ? C3B C4B H4BF 73.0 . . ? H4BA C4B H4BF 103.4 . . ? H4BB C4B H4BF 42.3 . . ? H4BC C4B H4BF 143.4 . . ? H4BD C4B H4BF 106.8 . . ? C2BA C1BA Sn 108.0(9) . . ? C2BA C1BA H1BC 110.1 . . ? Sn C1BA H1BC 110.1 . . ? C2BA C1BA H1BD 110.1 . . ? Sn C1BA H1BD 110.1 . . ? H1BC C1BA H1BD 108.4 . . ? C3BA C2BA C1BA 115.6(9) . . ? C3BA C2BA H2BC 108.4 . . ? C1BA C2BA H2BC 108.4 . . ? C3BA C2BA H2BD 108.4 . . ? C1BA C2BA H2BD 108.4 . . ? H2BC C2BA H2BD 107.4 . . ? C2BA C3BA C4BA 121.8(8) . . ? C2BA C3BA H3BA 106.9 . . ? C4BA C3BA H3BA 106.9 . . ? C2BA C3BA H3BB 106.9 . . ? C4BA C3BA H3BB 106.9 . . ? H3BA C3BA H3BB 106.7 . . ? C2BA C3BA H4BI 129.4 . . ? C4BA C3BA H4BI 90.3 . . ? H3BA C3BA H4BI 97.9 . . ? H3BB C3BA H4BI 22.6 . . ? C3BA C4BA H4BA 124.1 . . ? C3BA C4BA H4BB 111.7 . . ? H4BA C4BA H4BB 72.3 . . ? C3BA C4BA H4BD 110.0 . . ? H4BA C4BA H4BD 18.4 . . ? H4BB C4BA H4BD 88.0 . . ? C3BA C4BA H4BE 108.9 . . ? H4BA C4BA H4BE 110.8 . . ? H4BB C4BA H4BE 126.3 . . ? H4BD C4BA H4BE 109.5 . . ? C3BA C4BA H4BF 109.6 . . ? H4BA C4BA H4BF 92.4 . . ? H4BB C4BA H4BF 22.9 . . ? H4BD C4BA H4BF 109.5 . . ? H4BE C4BA H4BF 109.5 . . ? C2BC C1BC Sn 115.7(7) . . ? C2BC C1BC H1BE 108.4 . . ? Sn C1BC H1BE 108.4 . . ? C2BC C1BC H1BF 108.4 . . ? Sn C1BC H1BF 108.4 . . ? H1BE C1BC H1BF 107.4 . . ? C3BC C2BC C1BC 115.0(7) . . ? C3BC C2BC H2BE 108.5 . . ? C1BC C2BC H2BE 108.5 . . ? C3BC C2BC H2BF 108.5 . . ? C1BC C2BC H2BF 108.5 . . ? H2BE C2BC H2BF 107.5 . . ? C2BC C3BC C4BC 105.9(4) . . ? C2BC C3BC H4BC 135.2 . . ? C4BC C3BC H4BC 117.6 . . ? C2BC C3BC H3BC 110.6 . . ? C4BC C3BC H3BC 110.6 . . ? H4BC C3BC H3BC 64.5 . . ? C2BC C3BC H3BD 110.6 . . ? C4BC C3BC H3BD 110.6 . . ? H4BC C3BC H3BD 45.3 . . ? H3BC C3BC H3BD 108.7 . . ? C3BC C4BC C4BC 127.13(19) . 2_556 ? C3BC C4BC H4BG 110.2 . . ? C4BC C4BC H4BG 29.6 2_556 . ? C3BC C4BC H4BH 109.1 . . ? C4BC C4BC H4BH 80.4 2_556 . ? H4BG C4BC H4BH 109.5 . . ? C3BC C4BC H4BI 109.1 . . ? C4BC C4BC H4BI 116.3 2_556 . ? H4BG C4BC H4BI 109.5 . . ? H4BH C4BC H4BI 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1C Sn O2 C1 71.4(3) . . . . ? C1B Sn O2 C1 -47.7(3) . . . . ? C1BC Sn O2 C1 -46.8(3) . . . . ? C1A Sn O2 C1 -166.8(3) . . . . ? C1BA Sn O2 C1 -49.5(4) . . . . ? C1CA Sn O2 C1 72.6(3) . . . . ? O1 Sn O2 C1 175.4(3) 4_556 . . . ? Sn O1 C1 O2 -157.8(3) 4_546 . . . ? Sn O1 C1 C2 19.7(6) 4_546 . . . ? Sn O2 C1 O1 -0.8(4) . . . . ? Sn O2 C1 C2 -178.46(17) . . . . ? O1 C1 C2 C3 -99.7(4) . . . . ? O2 C1 C2 C3 78.0(3) . . . . ? O1 C1 C2 C7 80.9(4) . . . . ? O2 C1 C2 C7 -101.4(3) . . . . ? C7 C2 C3 C4 -1.2(4) . . . . ? C1 C2 C3 C4 179.5(3) . . . . ? C2 C3 C4 C5 0.0(5) . . . . ? C3 C4 C5 C6 0.7(5) . . . . ? C4 C5 C6 C7 -0.2(5) . . . . ? C3 C2 C7 C6 1.6(4) . . . . ? C1 C2 C7 C6 -179.0(3) . . . . ? C3 C2 C7 C8 -178.3(3) . . . . ? C1 C2 C7 C8 1.0(4) . . . . ? C5 C6 C7 C2 -1.0(4) . . . . ? C5 C6 C7 C8 178.9(3) . . . . ? C2 C7 C8 C12 -143.3(3) . . . . ? C6 C7 C8 C12 36.8(4) . . . . ? C2 C7 C8 C9 38.9(4) . . . . ? C6 C7 C8 C9 -141.0(3) . . . . ? C2 C7 C8 Fe 128.8(2) . . . . ? C6 C7 C8 Fe -51.1(4) . . . . ? C13 Fe C8 C12 -163.0(2) . . . . ? C17 Fe C8 C12 -121.8(2) . . . . ? C10 Fe C8 C12 81.3(2) . . . . ? C11 Fe C8 C12 37.78(19) . . . . ? C16 Fe C8 C12 -79.8(2) . . . . ? C15 Fe C8 C12 -48.2(5) . . . . ? C9 Fe C8 C12 118.9(3) . . . . ? C14 Fe C8 C12 165.5(4) . . . . ? C13 Fe C8 C9 78.0(2) . . . . ? C12 Fe C8 C9 -118.9(3) . . . . ? C17 Fe C8 C9 119.2(2) . . . . ? C10 Fe C8 C9 -37.64(19) . . . . ? C11 Fe C8 C9 -81.2(2) . . . . ? C16 Fe C8 C9 161.2(2) . . . . ? C15 Fe C8 C9 -167.2(4) . . . . ? C14 Fe C8 C9 46.5(5) . . . . ? C13 Fe C8 C7 -43.9(3) . . . . ? C12 Fe C8 C7 119.2(3) . . . . ? C17 Fe C8 C7 -2.7(3) . . . . ? C10 Fe C8 C7 -159.5(3) . . . . ? C11 Fe C8 C7 156.9(3) . . . . ? C16 Fe C8 C7 39.3(3) . . . . ? C15 Fe C8 C7 70.9(5) . . . . ? C9 Fe C8 C7 -121.9(3) . . . . ? C14 Fe C8 C7 -75.4(5) . . . . ? C12 C8 C9 C10 0.6(3) . . . . ? C7 C8 C9 C10 178.7(3) . . . . ? Fe C8 C9 C10 59.2(2) . . . . ? C12 C8 C9 Fe -58.61(19) . . . . ? C7 C8 C9 Fe 119.5(3) . . . . ? C13 Fe C9 C10 120.3(2) . . . . ? C12 Fe C9 C10 -81.5(2) . . . . ? C17 Fe C9 C10 162.22(19) . . . . ? C11 Fe C9 C10 -37.29(19) . . . . ? C16 Fe C9 C10 -165.1(3) . . . . ? C15 Fe C9 C10 47.0(5) . . . . ? C14 Fe C9 C10 78.5(2) . . . . ? C8 Fe C9 C10 -119.4(3) . . . . ? C13 Fe C9 C8 -120.4(2) . . . . ? C12 Fe C9 C8 37.9(2) . . . . ? C17 Fe C9 C8 -78.4(2) . . . . ? C10 Fe C9 C8 119.4(3) . . . . ? C11 Fe C9 C8 82.1(2) . . . . ? C16 Fe C9 C8 -45.7(4) . . . . ? C15 Fe C9 C8 166.3(4) . . . . ? C14 Fe C9 C8 -162.1(2) . . . . ? C8 C9 C10 C11 -0.3(3) . . . . ? Fe C9 C10 C11 59.3(2) . . . . ? C8 C9 C10 Fe -59.6(2) . . . . ? C13 Fe C10 C11 162.26(19) . . . . ? C12 Fe C10 C11 -38.05(19) . . . . ? C17 Fe C10 C11 -162.7(3) . . . . ? C16 Fe C10 C11 43.4(5) . . . . ? C15 Fe C10 C11 78.1(2) . . . . ? C9 Fe C10 C11 -119.6(3) . . . . ? C14 Fe C10 C11 119.7(2) . . . . ? C8 Fe C10 C11 -82.0(2) . . . . ? C13 Fe C10 C9 -78.1(2) . . . . ? C12 Fe C10 C9 81.58(19) . . . . ? C17 Fe C10 C9 -43.1(4) . . . . ? C11 Fe C10 C9 119.6(3) . . . . ? C16 Fe C10 C9 163.1(4) . . . . ? C15 Fe C10 C9 -162.31(18) . . . . ? C14 Fe C10 C9 -120.69(18) . . . . ? C8 Fe C10 C9 37.62(17) . . . . ? C9 C10 C11 C12 -0.1(3) . . . . ? Fe C10 C11 C12 59.2(2) . . . . ? C9 C10 C11 Fe -59.3(2) . . . . ? C13 Fe C11 C10 -44.2(4) . . . . ? C12 Fe C11 C10 119.0(2) . . . . ? C17 Fe C11 C10 160.5(3) . . . . ? C16 Fe C11 C10 -163.76(19) . . . . ? C15 Fe C11 C10 -121.23(19) . . . . ? C9 Fe C11 C10 37.57(18) . . . . ? C14 Fe C11 C10 -79.2(2) . . . . ? C8 Fe C11 C10 81.43(19) . . . . ? C13 Fe C11 C12 -163.3(3) . . . . ? C17 Fe C11 C12 41.4(4) . . . . ? C10 Fe C11 C12 -119.0(2) . . . . ? C16 Fe C11 C12 77.2(2) . . . . ? C15 Fe C11 C12 119.73(18) . . . . ? C9 Fe C11 C12 -81.47(18) . . . . ? C14 Fe C11 C12 161.80(17) . . . . ? C8 Fe C11 C12 -37.61(16) . . . . ? C9 C8 C12 C11 -0.7(3) . . . . ? C7 C8 C12 C11 -178.9(3) . . . . ? Fe C8 C12 C11 -59.5(2) . . . . ? C9 C8 C12 Fe 58.84(19) . . . . ? C7 C8 C12 Fe -119.3(3) . . . . ? C10 C11 C12 C8 0.5(3) . . . . ? Fe C11 C12 C8 60.0(2) . . . . ? C10 C11 C12 Fe -59.5(2) . . . . ? C13 Fe C12 C8 43.4(4) . . . . ? C17 Fe C12 C8 76.2(2) . . . . ? C10 Fe C12 C8 -81.8(2) . . . . ? C11 Fe C12 C8 -119.4(3) . . . . ? C16 Fe C12 C8 118.7(2) . . . . ? C15 Fe C12 C8 161.0(2) . . . . ? C9 Fe C12 C8 -37.85(19) . . . . ? C14 Fe C12 C8 -165.9(3) . . . . ? C13 Fe C12 C11 162.7(3) . . . . ? C17 Fe C12 C11 -164.44(18) . . . . ? C10 Fe C12 C11 37.56(17) . . . . ? C16 Fe C12 C11 -121.96(19) . . . . ? C15 Fe C12 C11 -79.7(2) . . . . ? C9 Fe C12 C11 81.51(19) . . . . ? C14 Fe C12 C11 -46.5(4) . . . . ? C8 Fe C12 C11 119.4(3) . . . . ? C12 Fe C13 C17 44.4(4) . . . . ? C10 Fe C13 C17 160.26(18) . . . . ? C11 Fe C13 C17 -167.4(3) . . . . ? C16 Fe C13 C17 -38.3(2) . . . . ? C15 Fe C13 C17 -82.5(2) . . . . ? C9 Fe C13 C17 118.38(19) . . . . ? C14 Fe C13 C17 -119.9(3) . . . . ? C8 Fe C13 C17 76.5(2) . . . . ? C12 Fe C13 C14 164.3(3) . . . . ? C17 Fe C13 C14 119.9(3) . . . . ? C10 Fe C13 C14 -79.9(2) . . . . ? C11 Fe C13 C14 -47.5(4) . . . . ? C16 Fe C13 C14 81.6(2) . . . . ? C15 Fe C13 C14 37.4(2) . . . . ? C9 Fe C13 C14 -121.8(2) . . . . ? C8 Fe C13 C14 -163.60(18) . . . . ? C17 C13 C14 C15 0.2(4) . . . . ? Fe C13 C14 C15 -59.2(2) . . . . ? C17 C13 C14 Fe 59.4(2) . . . . ? C13 Fe C14 C15 119.3(3) . . . . ? C12 Fe C14 C15 -45.2(5) . . . . ? C17 Fe C14 C15 82.1(2) . . . . ? C10 Fe C14 C15 -121.6(2) . . . . ? C11 Fe C14 C15 -79.6(3) . . . . ? C16 Fe C14 C15 37.8(2) . . . . ? C9 Fe C14 C15 -163.8(2) . . . . ? C8 Fe C14 C15 161.7(4) . . . . ? C12 Fe C14 C13 -164.5(3) . . . . ? C17 Fe C14 C13 -37.23(19) . . . . ? C10 Fe C14 C13 119.1(2) . . . . ? C11 Fe C14 C13 161.14(19) . . . . ? C16 Fe C14 C13 -81.5(2) . . . . ? C15 Fe C14 C13 -119.3(3) . . . . ? C9 Fe C14 C13 76.9(2) . . . . ? C8 Fe C14 C13 42.4(5) . . . . ? C13 C14 C15 C16 -0.3(4) . . . . ? Fe C14 C15 C16 -59.1(2) . . . . ? C13 C14 C15 Fe 58.8(2) . . . . ? C13 Fe C15 C14 -37.8(2) . . . . ? C12 Fe C15 C14 162.1(2) . . . . ? C17 Fe C15 C14 -81.5(2) . . . . ? C10 Fe C15 C14 77.5(3) . . . . ? C11 Fe C15 C14 119.4(2) . . . . ? C16 Fe C15 C14 -119.5(3) . . . . ? C9 Fe C15 C14 42.5(5) . . . . ? C8 Fe C15 C14 -162.4(3) . . . . ? C13 Fe C15 C16 81.7(2) . . . . ? C12 Fe C15 C16 -78.4(2) . . . . ? C17 Fe C15 C16 38.0(2) . . . . ? C10 Fe C15 C16 -163.0(2) . . . . ? C11 Fe C15 C16 -121.1(2) . . . . ? C9 Fe C15 C16 162.0(4) . . . . ? C14 Fe C15 C16 119.5(3) . . . . ? C8 Fe C15 C16 -42.9(5) . . . . ? C14 C15 C16 C17 0.3(4) . . . . ? Fe C15 C16 C17 -59.1(2) . . . . ? C14 C15 C16 Fe 59.4(2) . . . . ? C13 Fe C16 C15 -81.3(2) . . . . ? C12 Fe C16 C15 120.6(2) . . . . ? C17 Fe C16 C15 -119.1(3) . . . . ? C10 Fe C16 C15 46.0(5) . . . . ? C11 Fe C16 C15 78.5(2) . . . . ? C9 Fe C16 C15 -163.8(3) . . . . ? C14 Fe C16 C15 -37.3(2) . . . . ? C8 Fe C16 C15 162.93(19) . . . . ? C13 Fe C16 C17 37.8(2) . . . . ? C12 Fe C16 C17 -120.3(2) . . . . ? C10 Fe C16 C17 165.1(3) . . . . ? C11 Fe C16 C17 -162.4(2) . . . . ? C15 Fe C16 C17 119.1(3) . . . . ? C9 Fe C16 C17 -44.7(4) . . . . ? C14 Fe C16 C17 81.8(2) . . . . ? C8 Fe C16 C17 -78.0(2) . . . . ? C14 C13 C17 C16 0.0(4) . . . . ? Fe C13 C17 C16 59.5(2) . . . . ? C14 C13 C17 Fe -59.5(2) . . . . ? C15 C16 C17 C13 -0.2(3) . . . . ? Fe C16 C17 C13 -59.5(2) . . . . ? C15 C16 C17 Fe 59.3(2) . . . . ? C12 Fe C17 C13 -162.62(18) . . . . ? C10 Fe C17 C13 -48.2(4) . . . . ? C11 Fe C17 C13 166.3(3) . . . . ? C16 Fe C17 C13 118.7(3) . . . . ? C15 Fe C17 C13 80.9(2) . . . . ? C9 Fe C17 C13 -79.6(2) . . . . ? C14 Fe C17 C13 37.48(18) . . . . ? C8 Fe C17 C13 -121.29(19) . . . . ? C13 Fe C17 C16 -118.7(3) . . . . ? C12 Fe C17 C16 78.7(2) . . . . ? C10 Fe C17 C16 -166.9(3) . . . . ? C11 Fe C17 C16 47.6(5) . . . . ? C15 Fe C17 C16 -37.9(2) . . . . ? C9 Fe C17 C16 161.69(19) . . . . ? C14 Fe C17 C16 -81.2(2) . . . . ? C8 Fe C17 C16 120.0(2) . . . . ? C1C Sn C1A C2A 127.9(3) . . . . ? C1B Sn C1A C2A -73.2(4) . . . . ? C1BC Sn C1A C2A -65.8(5) . . . . ? O2 Sn C1A C2A 30.9(3) . . . . ? C1BA Sn C1A C2A -68.5(6) . . . . ? C1CA Sn C1A C2A 126.6(4) . . . . ? O1 Sn C1A C2A -152.9(3) 4_556 . . . ? Sn C1A C2A C3A -178.4(2) . . . . ? C1A C2A C3A C4A 179.3(3) . . . . ? C1B Sn C1C C2C -162.6(6) . . . . ? C1BC Sn C1C C2C -170.0(6) . . . . ? C1A Sn C1C C2C -3.3(6) . . . . ? O2 Sn C1C C2C 89.6(6) . . . . ? C1BA Sn C1C C2C -166.6(7) . . . . ? C1CA Sn C1C C2C 42(11) . . . . ? O1 Sn C1C C2C -78.3(6) 4_556 . . . ? Sn C1C C2C C3C -58.4(10) . . . . ? C1C C2C C3C C4C 179.3(9) . . . . ? C1C Sn C1CA C2CA -127(11) . . . . ? C1B Sn C1CA C2CA -151.3(6) . . . . ? C1BC Sn C1CA C2CA -158.9(6) . . . . ? C1A Sn C1CA C2CA 8.9(7) . . . . ? O2 Sn C1CA C2CA 101.1(6) . . . . ? C1BA Sn C1CA C2CA -155.4(7) . . . . ? O1 Sn C1CA C2CA -66.8(6) 4_556 . . . ? Sn C1CA C2CA C3CA -75.0(10) . . . . ? C1CA C2CA C3CA C4CA -51.7(13) . . . . ? C1C Sn C1B C2B 146.8(8) . . . . ? C1BC Sn C1B C2B -117(4) . . . . ? C1A Sn C1B C2B -13.1(10) . . . . ? O2 Sn C1B C2B -109.1(9) . . . . ? C1BA Sn C1B C2B -86(6) . . . . ? C1CA Sn C1B C2B 147.6(8) . . . . ? O1 Sn C1B C2B 62.4(9) 4_556 . . . ? Sn C1B C2B C3B -172.4(8) . . . . ? C1B C2B C3B C4B -53.3(16) . . . . ? C1C Sn C1BA C2BA 141.0(7) . . . . ? C1B Sn C1BA C2BA 87(5) . . . . ? C1BC Sn C1BA C2BA -163(10) . . . . ? C1A Sn C1BA C2BA -23.1(11) . . . . ? O2 Sn C1BA C2BA -116.6(8) . . . . ? C1CA Sn C1BA C2BA 141.8(8) . . . . ? O1 Sn C1BA C2BA 54.7(9) 4_556 . . . ? Sn C1BA C2BA C3BA -175.8(7) . . . . ? C1BA C2BA C3BA C4BA 13.1(14) . . . . ? C1C Sn C1BC C2BC 163.5(6) . . . . ? C1B Sn C1BC C2BC 76(3) . . . . ? C1A Sn C1BC C2BC -3.5(9) . . . . ? O2 Sn C1BC C2BC -96.0(7) . . . . ? C1BA Sn C1BC C2BC 38(9) . . . . ? C1CA Sn C1BC C2BC 164.4(6) . . . . ? O1 Sn C1BC C2BC 75.6(7) 4_556 . . . ? Sn C1BC C2BC C3BC 171.0(5) . . . . ? C1BC C2BC C3BC C4BC 138.1(7) . . . . ? C2BC C3BC C4BC C4BC 155.0(7) . . . 2_556 ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 67.50 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.635 _refine_diff_density_min -0.984 _refine_diff_density_rms 0.117