# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_section_title ;Monomeric, two-coordinate Mn, Fe and Co(II) complexes featuring 2,6-(2,4,6-trimethylphenyl)phenyl ligands ; loop_ _publ_author_name 'Deborah Kays' 'Andrew R. Cowley' _publ_contact_author_name 'Deborah Kays' _publ_contact_author_email DEBORAH.KAYS@CHEM.OX.AC.UK # Attachment 'Complex_1_arc1439.cif' data_arc1439 _database_code_depnum_ccdc_archive 'CCDC 627379' #============================================================= # Diffractometer details #============================================================= # start Validation Reply Form _vrf_PLAT029_arc1439 ; PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.91 RESPONSE: The poor data quality (low theta max and low ratio of reflections to parameters) was due to the very thin sample (0.03, 0.28, 0.30) ; # end Validation Reply Form _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _exptl_crystal_thermal_history ; The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. ; _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_special_details ; All hydrogen atoms were positioned geometrically. The preferred orientations of the methyl substituents were identified by examination of a difference Fourier map. This suggested that the ortho methyl groups adopted an orientation with one CH bond trans with respect to the C(phenyl)-C(mesityl) bond and their hydrogen atoms were positioned accordingly. The para methyl groups appeared to be disordered: their hydrogen atoms were placed at positions corresponding to the most readily apparent orientations. ; #============================================================= # General computing #============================================================= _cell_length_a 10.5378(2) _cell_angle_alpha 90 _cell_length_b 38.4153(7) _cell_angle_beta 91.6501(8) _cell_length_c 19.0976(4) _cell_angle_gamma 90 _cell_volume 7727.7(3) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'Mn ' 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543 1.0896 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 8 _chemical_formula_sum ' C48 H50 Mn1 ' _chemical_formula_moiety ' C48 H50 Mn1 ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 681.85 _cell_measurement_reflns_used 53601 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' colourless ' _exptl_crystal_size_min 0.03 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_max 0.30 _exptl_crystal_density_diffrn 1.172 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 2904 _exptl_absorpt_coefficient_mu 0.373 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.89 _exptl_absorpt_correction_T_max 0.99 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 53601 _reflns_number_total 15755 #15914 unique reflections including absences _diffrn_reflns_av_R_equivalents 0.066 _diffrn_reflns_theta_min 5.102 _diffrn_reflns_theta_max 27.476 _diffrn_measured_fraction_theta_max 0.891 _diffrn_reflns_theta_full 25. _diffrn_measured_fraction_theta_full 0.911 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -49 _diffrn_reflns_limit_k_max 49 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _reflns_limit_h_min -13 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 49 _reflns_limit_l_min 0 _reflns_limit_l_max 24 _refine_diff_density_min -0.28 _refine_diff_density_max 0.39 _refine_ls_number_reflns 8184 _refine_ls_number_restraints 0 _refine_ls_number_parameters 883 #_refine_ls_R_factor_ref 0.0575 _refine_ls_wR_factor_ref 0.0641 _refine_ls_goodness_of_fit_ref 1.1057 #_reflns_number_all 15755 _refine_ls_R_factor_all 0.1344 _refine_ls_wR_factor_all 0.1076 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.00u(I) _reflns_number_gt 8184 _refine_ls_R_factor_gt 0.0575 _refine_ls_wR_factor_gt 0.0641 _refine_ls_shift/su_max 0.000626 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.28 0.723 0.943 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type Mn1 Mn 0.73564(5) 0.375013(14) 0.04580(3) 0.0372 1.0000 Uani C1 C 0.8903(3) 0.34254(8) 0.07107(18) 0.0311 1.0000 Uani C2 C 1.0009(3) 0.35836(9) 0.04612(18) 0.0329 1.0000 Uani C3 C 1.1216(3) 0.34476(9) 0.0600(2) 0.0396 1.0000 Uani C4 C 1.1344(4) 0.31420(10) 0.0980(2) 0.0435 1.0000 Uani C5 C 1.0281(4) 0.29737(9) 0.12168(19) 0.0372 1.0000 Uani C6 C 0.9065(3) 0.31135(9) 0.10917(17) 0.0317 1.0000 Uani C7 C 0.9787(3) 0.39060(9) 0.0033(2) 0.0356 1.0000 Uani C8 C 0.9631(3) 0.38804(10) -0.0695(2) 0.0415 1.0000 Uani C9 C 0.9328(4) 0.41803(12) -0.1074(2) 0.0531 1.0000 Uani C10 C 0.9155(4) 0.45001(11) -0.0752(3) 0.0553 1.0000 Uani C11 C 0.9303(4) 0.45197(10) -0.0030(3) 0.0489 1.0000 Uani C12 C 0.9611(3) 0.42290(9) 0.0377(2) 0.0418 1.0000 Uani C13 C 0.9753(4) 0.35365(12) -0.1054(2) 0.0497 1.0000 Uani C14 C 0.8813(5) 0.48179(13) -0.1190(3) 0.0802 1.0000 Uani C15 C 0.9789(4) 0.42587(10) 0.1160(2) 0.0512 1.0000 Uani C16 C 0.7912(3) 0.29324(8) 0.13579(18) 0.0312 1.0000 Uani C17 C 0.7402(3) 0.30395(9) 0.19925(19) 0.0364 1.0000 Uani C18 C 0.6292(4) 0.28824(10) 0.22242(19) 0.0397 1.0000 Uani C19 C 0.5690(4) 0.26194(10) 0.1842(2) 0.0413 1.0000 Uani C20 C 0.6220(3) 0.25122(9) 0.12193(19) 0.0384 1.0000 Uani C21 C 0.7320(3) 0.26654(9) 0.09730(19) 0.0357 1.0000 Uani C22 C 0.8034(4) 0.33197(11) 0.2432(2) 0.0447 1.0000 Uani C23 C 0.4483(4) 0.24554(12) 0.2090(2) 0.0576 1.0000 Uani C24 C 0.7841(4) 0.25488(10) 0.0282(2) 0.0437 1.0000 Uani C25 C 0.5659(3) 0.40331(9) 0.04339(19) 0.0343 1.0000 Uani C26 C 0.4859(3) 0.39419(9) -0.01472(18) 0.0341 1.0000 Uani C27 C 0.3617(3) 0.40703(10) -0.0221(2) 0.0400 1.0000 Uani C28 C 0.3160(4) 0.42966(10) 0.0275(2) 0.0436 1.0000 Uani C29 C 0.3933(4) 0.44026(10) 0.0830(2) 0.0424 1.0000 Uani C30 C 0.5171(3) 0.42726(9) 0.09152(18) 0.0341 1.0000 Uani C31 C 0.5439(3) 0.37228(9) -0.06999(19) 0.0355 1.0000 Uani C32 C 0.5937(3) 0.38864(9) -0.1292(2) 0.0378 1.0000 Uani C33 C 0.6523(3) 0.36881(10) -0.1797(2) 0.0411 1.0000 Uani C34 C 0.6651(4) 0.33298(11) -0.1727(2) 0.0477 1.0000 Uani C35 C 0.6174(4) 0.31700(10) -0.1146(2) 0.0467 1.0000 Uani C36 C 0.5559(4) 0.33585(10) -0.0627(2) 0.0438 1.0000 Uani C37 C 0.5848(4) 0.42755(10) -0.1379(2) 0.0453 1.0000 Uani C38 C 0.7309(4) 0.31223(12) -0.2293(2) 0.0601 1.0000 Uani C39 C 0.4982(4) 0.31731(11) -0.0015(2) 0.0554 1.0000 Uani C40 C 0.6023(3) 0.43971(9) 0.15070(19) 0.0376 1.0000 Uani C41 C 0.6177(4) 0.42003(10) 0.2122(2) 0.0436 1.0000 Uani C42 C 0.6998(4) 0.43207(11) 0.2649(2) 0.0472 1.0000 Uani C43 C 0.7662(4) 0.46282(12) 0.2597(2) 0.0512 1.0000 Uani C44 C 0.7485(4) 0.48227(10) 0.1987(2) 0.0469 1.0000 Uani C45 C 0.6673(4) 0.47131(9) 0.1441(2) 0.0404 1.0000 Uani C46 C 0.5434(4) 0.38656(12) 0.2212(2) 0.0541 1.0000 Uani C47 C 0.8539(5) 0.47584(14) 0.3184(3) 0.0731 1.0000 Uani C48 C 0.6512(4) 0.49343(11) 0.0788(2) 0.0513 1.0000 Uani Mn2 Mn 0.24199(5) 0.374415(15) 0.52303(3) 0.0375 1.0000 Uani C49 C 0.0805(3) 0.39285(9) 0.57236(18) 0.0339 1.0000 Uani C50 C 0.0116(3) 0.41470(9) 0.52607(19) 0.0359 1.0000 Uani C51 C -0.1056(4) 0.42905(10) 0.5440(2) 0.0425 1.0000 Uani C52 C -0.1549(4) 0.42184(11) 0.6086(2) 0.0479 1.0000 Uani C53 C -0.0885(4) 0.40076(10) 0.6552(2) 0.0431 1.0000 Uani C54 C 0.0269(3) 0.38609(9) 0.6380(2) 0.0367 1.0000 Uani C55 C 0.0705(3) 0.42199(9) 0.45745(18) 0.0338 1.0000 Uani C56 C 0.1536(3) 0.45036(9) 0.4502(2) 0.0384 1.0000 Uani C57 C 0.2095(4) 0.45621(11) 0.3861(2) 0.0461 1.0000 Uani C58 C 0.1868(4) 0.43464(11) 0.3289(2) 0.0476 1.0000 Uani C59 C 0.1060(4) 0.40668(11) 0.3371(2) 0.0461 1.0000 Uani C60 C 0.0470(4) 0.39981(10) 0.3999(2) 0.0400 1.0000 Uani C61 C 0.1799(4) 0.47441(11) 0.5121(2) 0.0478 1.0000 Uani C62 C 0.2480(5) 0.44189(14) 0.2597(2) 0.0661 1.0000 Uani C63 C -0.0428(4) 0.36950(11) 0.4054(2) 0.0543 1.0000 Uani C64 C 0.0956(3) 0.36320(9) 0.69014(19) 0.0349 1.0000 Uani C65 C 0.0791(3) 0.32696(9) 0.68776(19) 0.0367 1.0000 Uani C66 C 0.1426(4) 0.30650(10) 0.7374(2) 0.0395 1.0000 Uani C67 C 0.2220(3) 0.32047(10) 0.78909(19) 0.0386 1.0000 Uani C68 C 0.2394(3) 0.35627(10) 0.78968(19) 0.0381 1.0000 Uani C69 C 0.1767(3) 0.37797(10) 0.74157(19) 0.0380 1.0000 Uani C70 C -0.0085(4) 0.31069(11) 0.6333(2) 0.0487 1.0000 Uani C71 C 0.2841(4) 0.29786(11) 0.8448(2) 0.0475 1.0000 Uani C72 C 0.1914(4) 0.41714(10) 0.7469(2) 0.0472 1.0000 Uani C73 C 0.4001(3) 0.35021(9) 0.48005(18) 0.0324 1.0000 Uani C74 C 0.5164(3) 0.36498(8) 0.50185(18) 0.0317 1.0000 Uani C75 C 0.6322(3) 0.35140(9) 0.4805(2) 0.0372 1.0000 Uani C76 C 0.6330(3) 0.32235(10) 0.4372(2) 0.0388 1.0000 Uani C77 C 0.5195(4) 0.30727(9) 0.4157(2) 0.0394 1.0000 Uani C78 C 0.4038(3) 0.32068(9) 0.43655(18) 0.0343 1.0000 Uani C79 C 0.5138(3) 0.39527(9) 0.55105(19) 0.0333 1.0000 Uani C80 C 0.5308(3) 0.42939(9) 0.52505(19) 0.0358 1.0000 Uani C81 C 0.5242(3) 0.45715(9) 0.5720(2) 0.0395 1.0000 Uani C82 C 0.5038(3) 0.45229(10) 0.6424(2) 0.0399 1.0000 Uani C83 C 0.4882(3) 0.41857(10) 0.66642(19) 0.0383 1.0000 Uani C84 C 0.4913(3) 0.38997(9) 0.62193(19) 0.0349 1.0000 Uani C85 C 0.5560(4) 0.43586(10) 0.4490(2) 0.0461 1.0000 Uani C86 C 0.5013(4) 0.48264(10) 0.6929(2) 0.0524 1.0000 Uani C87 C 0.4740(4) 0.35359(10) 0.6511(2) 0.0455 1.0000 Uani C88 C 0.2822(3) 0.30362(9) 0.41246(18) 0.0330 1.0000 Uani C89 C 0.2171(4) 0.28221(10) 0.45949(19) 0.0394 1.0000 Uani C90 C 0.1030(4) 0.26658(10) 0.4369(2) 0.0409 1.0000 Uani C91 C 0.0528(4) 0.27164(10) 0.3698(2) 0.0428 1.0000 Uani C92 C 0.1190(4) 0.29266(9) 0.32463(19) 0.0393 1.0000 Uani C93 C 0.2322(3) 0.30880(9) 0.34520(19) 0.0355 1.0000 Uani C94 C 0.2711(4) 0.27459(11) 0.5317(2) 0.0477 1.0000 Uani C95 C -0.0693(4) 0.25398(12) 0.3463(2) 0.0552 1.0000 Uani C96 C 0.2989(4) 0.33235(10) 0.2938(2) 0.0430 1.0000 Uani H31 H 1.1984 0.3570 0.0426 0.0476 1.0000 Uiso H41 H 1.2207 0.3043 0.1082 0.0521 1.0000 Uiso H51 H 1.0378 0.2750 0.1480 0.0445 1.0000 Uiso H91 H 0.9232 0.4165 -0.1595 0.0635 1.0000 Uiso H111 H 0.9186 0.4749 0.0207 0.0586 1.0000 Uiso H131 H 0.9612 0.3568 -0.1570 0.0597 1.0000 Uiso H132 H 1.0622 0.3440 -0.0959 0.0597 1.0000 Uiso H133 H 0.9105 0.3371 -0.0874 0.0597 1.0000 Uiso H141 H 0.8724 0.5025 -0.0877 0.0955 1.0000 Uiso H142 H 0.9497 0.4863 -0.1531 0.0955 1.0000 Uiso H143 H 0.7991 0.4776 -0.1452 0.0955 1.0000 Uiso H151 H 0.9626 0.4504 0.1307 0.0615 1.0000 Uiso H152 H 1.0679 0.4192 0.1299 0.0615 1.0000 Uiso H153 H 0.9182 0.4099 0.1393 0.0615 1.0000 Uiso H181 H 0.5925 0.2961 0.2674 0.0478 1.0000 Uiso H201 H 0.5802 0.2321 0.0942 0.0460 1.0000 Uiso H221 H 0.7534 0.3360 0.2862 0.0536 1.0000 Uiso H222 H 0.8072 0.3540 0.2155 0.0536 1.0000 Uiso H223 H 0.8914 0.3245 0.2571 0.0536 1.0000 Uiso H231 H 0.4194 0.2273 0.1748 0.0694 1.0000 Uiso H232 H 0.3811 0.2638 0.2125 0.0694 1.0000 Uiso H233 H 0.4643 0.2347 0.2560 0.0694 1.0000 Uiso H241 H 0.7300 0.2357 0.0083 0.0524 1.0000 Uiso H242 H 0.7836 0.2749 -0.0052 0.0524 1.0000 Uiso H243 H 0.8730 0.2463 0.0358 0.0524 1.0000 Uiso H271 H 0.3064 0.3999 -0.0630 0.0479 1.0000 Uiso H281 H 0.2267 0.4384 0.0231 0.0525 1.0000 Uiso H291 H 0.3607 0.4574 0.1176 0.0512 1.0000 Uiso H331 H 0.6860 0.3806 -0.2220 0.0492 1.0000 Uiso H351 H 0.6268 0.2912 -0.1093 0.0558 1.0000 Uiso H371 H 0.6248 0.4345 -0.1826 0.0544 1.0000 Uiso H372 H 0.6301 0.4392 -0.0976 0.0544 1.0000 Uiso H373 H 0.4935 0.4347 -0.1392 0.0544 1.0000 Uiso H381 H 0.7321 0.2870 -0.2163 0.0717 1.0000 Uiso H382 H 0.8200 0.3208 -0.2337 0.0717 1.0000 Uiso H383 H 0.6837 0.3153 -0.2751 0.0717 1.0000 Uiso H391 H 0.5159 0.2918 -0.0048 0.0664 1.0000 Uiso H392 H 0.5363 0.3266 0.0433 0.0664 1.0000 Uiso H393 H 0.4044 0.3213 -0.0024 0.0664 1.0000 Uiso H421 H 0.7112 0.4178 0.3085 0.0566 1.0000 Uiso H441 H 0.7952 0.5047 0.1939 0.0563 1.0000 Uiso H461 H 0.5661 0.3760 0.2678 0.0650 1.0000 Uiso H462 H 0.4504 0.3918 0.2186 0.0650 1.0000 Uiso H463 H 0.5648 0.3699 0.1832 0.0650 1.0000 Uiso H471 H 0.8927 0.4985 0.3043 0.0873 1.0000 Uiso H472 H 0.8043 0.4793 0.3617 0.0873 1.0000 Uiso H473 H 0.9225 0.4583 0.3278 0.0873 1.0000 Uiso H481 H 0.7048 0.5148 0.0837 0.0615 1.0000 Uiso H482 H 0.5600 0.5003 0.0724 0.0615 1.0000 Uiso H483 H 0.6780 0.4798 0.0371 0.0615 1.0000 Uiso H511 H -0.1531 0.4444 0.5102 0.0510 1.0000 Uiso H521 H -0.2386 0.4319 0.6215 0.0577 1.0000 Uiso H531 H -0.1240 0.3960 0.7022 0.0519 1.0000 Uiso H571 H 0.2676 0.4766 0.3812 0.0554 1.0000 Uiso H591 H 0.0892 0.3908 0.2964 0.0553 1.0000 Uiso H611 H 0.2404 0.4931 0.4982 0.0573 1.0000 Uiso H612 H 0.0986 0.4853 0.5268 0.0573 1.0000 Uiso H613 H 0.2180 0.4607 0.5520 0.0573 1.0000 Uiso H621 H 0.2210 0.4237 0.2248 0.0795 1.0000 Uiso H622 H 0.2210 0.4654 0.2422 0.0795 1.0000 Uiso H623 H 0.3425 0.4413 0.2663 0.0795 1.0000 Uiso H631 H -0.0476 0.3568 0.3597 0.0653 1.0000 Uiso H632 H -0.1291 0.3782 0.4170 0.0653 1.0000 Uiso H633 H -0.0113 0.3534 0.4431 0.0653 1.0000 Uiso H661 H 0.1304 0.2807 0.7358 0.0475 1.0000 Uiso H681 H 0.2985 0.3668 0.8257 0.0458 1.0000 Uiso H701 H -0.0085 0.2848 0.6394 0.0582 1.0000 Uiso H702 H -0.0965 0.3198 0.6389 0.0582 1.0000 Uiso H703 H 0.0213 0.3166 0.5855 0.0582 1.0000 Uiso H711 H 0.2611 0.2730 0.8360 0.0570 1.0000 Uiso H712 H 0.2541 0.3050 0.8919 0.0570 1.0000 Uiso H713 H 0.3784 0.3006 0.8436 0.0570 1.0000 Uiso H721 H 0.2525 0.4229 0.7862 0.0567 1.0000 Uiso H722 H 0.1071 0.4279 0.7560 0.0567 1.0000 Uiso H723 H 0.2242 0.4264 0.7020 0.0567 1.0000 Uiso H751 H 0.7138 0.3625 0.4962 0.0446 1.0000 Uiso H761 H 0.7152 0.3124 0.4217 0.0468 1.0000 Uiso H771 H 0.5204 0.2863 0.3847 0.0476 1.0000 Uiso H811 H 0.5346 0.4814 0.5539 0.0474 1.0000 Uiso H831 H 0.4741 0.4147 0.7174 0.0461 1.0000 Uiso H851 H 0.5653 0.4614 0.4409 0.0554 1.0000 Uiso H852 H 0.6359 0.4237 0.4362 0.0554 1.0000 Uiso H853 H 0.4835 0.4267 0.4195 0.0554 1.0000 Uiso H861 H 0.5140 0.5048 0.6666 0.0630 1.0000 Uiso H862 H 0.5708 0.4798 0.7292 0.0630 1.0000 Uiso H863 H 0.4175 0.4833 0.7161 0.0630 1.0000 Uiso H871 H 0.4589 0.3550 0.7025 0.0546 1.0000 Uiso H872 H 0.5522 0.3395 0.6432 0.0546 1.0000 Uiso H873 H 0.3995 0.3422 0.6269 0.0546 1.0000 Uiso H901 H 0.0566 0.2513 0.4700 0.0494 1.0000 Uiso H921 H 0.0844 0.2963 0.2759 0.0470 1.0000 Uiso H941 H 0.2116 0.2591 0.5570 0.0574 1.0000 Uiso H942 H 0.2824 0.2969 0.5582 0.0574 1.0000 Uiso H943 H 0.3551 0.2628 0.5278 0.0574 1.0000 Uiso H951 H -0.0907 0.2607 0.2967 0.0662 1.0000 Uiso H952 H -0.1394 0.2614 0.3771 0.0662 1.0000 Uiso H953 H -0.0586 0.2282 0.3494 0.0662 1.0000 Uiso H961 H 0.2494 0.3329 0.2483 0.0515 1.0000 Uiso H962 H 0.3051 0.3564 0.3134 0.0515 1.0000 Uiso H963 H 0.3861 0.3232 0.2857 0.0515 1.0000 Uiso 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 Mn1 0.0325(3) 0.0394(3) 0.0397(3) 0.0029(2) 0.0021(2) 0.0069(2) C1 0.0327(18) 0.0316(18) 0.0289(19) -0.0016(13) 0.0030(14) 0.0016(13) C2 0.0350(19) 0.0355(18) 0.0283(19) -0.0043(14) 0.0013(15) -0.0015(15) C3 0.0303(19) 0.036(2) 0.053(2) 0.0015(16) 0.0023(17) 0.0003(14) C4 0.036(2) 0.041(2) 0.054(3) 0.0004(17) -0.0017(18) 0.0075(16) C5 0.043(2) 0.0311(18) 0.037(2) 0.0037(14) -0.0047(16) 0.0020(15) C6 0.0358(19) 0.0357(18) 0.0235(18) -0.0045(14) 0.0000(14) -0.0007(14) C7 0.0253(18) 0.0344(19) 0.047(2) 0.0050(16) 0.0041(16) -0.0018(14) C8 0.031(2) 0.047(2) 0.047(3) 0.0043(17) 0.0047(17) -0.0064(16) C9 0.049(2) 0.062(3) 0.048(3) 0.019(2) -0.0054(19) -0.015(2) C10 0.040(2) 0.044(2) 0.081(4) 0.025(2) -0.009(2) -0.0113(18) C11 0.035(2) 0.033(2) 0.078(3) 0.0100(19) -0.004(2) -0.0021(16) C12 0.033(2) 0.0323(19) 0.061(3) 0.0027(17) 0.0024(18) -0.0031(14) C13 0.045(2) 0.065(3) 0.039(2) -0.0033(19) 0.0062(18) 0.002(2) C14 0.075(3) 0.057(3) 0.107(5) 0.037(3) -0.027(3) -0.012(3) C15 0.053(3) 0.044(2) 0.057(3) -0.0120(19) 0.005(2) -0.0061(18) C16 0.0311(18) 0.0309(17) 0.0317(19) 0.0047(14) 0.0012(14) 0.0007(13) C17 0.040(2) 0.0350(19) 0.034(2) 0.0012(15) -0.0009(16) 0.0035(15) C18 0.044(2) 0.046(2) 0.030(2) 0.0034(16) 0.0081(16) 0.0034(17) C19 0.041(2) 0.044(2) 0.039(2) 0.0089(16) 0.0045(17) -0.0009(16) C20 0.040(2) 0.0355(19) 0.039(2) 0.0014(15) -0.0006(16) -0.0031(15) C21 0.041(2) 0.0328(18) 0.034(2) 0.0018(14) 0.0010(16) 0.0024(15) C22 0.046(2) 0.054(2) 0.034(2) -0.0130(17) 0.0031(17) 0.0018(18) C23 0.055(3) 0.060(3) 0.059(3) 0.010(2) 0.015(2) -0.013(2) C24 0.046(2) 0.044(2) 0.041(2) -0.0069(17) 0.0024(17) -0.0061(17) C25 0.0334(19) 0.0320(18) 0.038(2) 0.0024(15) 0.0067(15) 0.0012(14) C26 0.0323(19) 0.0384(19) 0.032(2) 0.0043(15) 0.0024(15) -0.0007(14) C27 0.034(2) 0.045(2) 0.041(2) 0.0056(16) -0.0041(16) 0.0003(16) C28 0.035(2) 0.053(2) 0.043(2) 0.0137(18) 0.0054(18) 0.0062(17) C29 0.045(2) 0.041(2) 0.043(2) 0.0089(17) 0.0156(18) 0.0110(16) C30 0.0338(19) 0.0363(19) 0.032(2) 0.0087(14) 0.0045(15) 0.0027(14) C31 0.0296(18) 0.0402(19) 0.036(2) -0.0023(16) -0.0078(14) 0.0028(15) C32 0.033(2) 0.0383(19) 0.042(2) 0.0005(16) -0.0053(16) -0.0003(15) C33 0.035(2) 0.052(2) 0.037(2) -0.0084(16) -0.0028(16) 0.0040(16) C34 0.039(2) 0.054(3) 0.050(3) -0.0167(19) -0.0090(19) 0.0075(18) C35 0.043(2) 0.039(2) 0.057(3) -0.0092(18) -0.0116(19) 0.0113(17) C36 0.036(2) 0.043(2) 0.052(3) 0.0006(18) -0.0080(18) 0.0013(16) C37 0.046(2) 0.052(2) 0.038(2) 0.0040(17) 0.0010(18) -0.0012(18) C38 0.056(3) 0.067(3) 0.056(3) -0.018(2) -0.015(2) 0.020(2) C39 0.059(3) 0.045(2) 0.062(3) 0.008(2) -0.004(2) -0.002(2) C40 0.041(2) 0.038(2) 0.035(2) -0.0009(15) 0.0095(16) 0.0092(15) C41 0.051(2) 0.046(2) 0.035(2) 0.0054(16) 0.0086(18) 0.0127(17) C42 0.054(2) 0.057(3) 0.030(2) 0.0030(17) -0.0016(18) 0.020(2) C43 0.055(3) 0.058(3) 0.040(2) -0.0182(19) 0.0012(19) 0.017(2) C44 0.050(2) 0.040(2) 0.051(3) -0.0083(18) 0.0055(19) 0.0041(17) C45 0.047(2) 0.038(2) 0.036(2) -0.0018(15) 0.0036(17) 0.0094(16) C46 0.054(3) 0.055(2) 0.053(3) 0.023(2) 0.006(2) 0.0025(19) C47 0.087(4) 0.073(3) 0.059(3) -0.022(2) -0.012(3) 0.016(3) C48 0.062(3) 0.043(2) 0.048(3) 0.0080(18) 0.002(2) -0.0004(19) Mn2 0.0337(3) 0.0399(3) 0.0394(3) -0.0021(2) 0.0078(2) 0.0056(2) C49 0.0333(19) 0.0347(19) 0.034(2) -0.0051(15) -0.0004(15) -0.0006(14) C50 0.0339(19) 0.040(2) 0.034(2) -0.0053(15) 0.0016(15) 0.0008(15) C51 0.035(2) 0.046(2) 0.046(2) 0.0018(17) -0.0013(17) 0.0095(16) C52 0.038(2) 0.058(3) 0.048(3) -0.0014(19) 0.0109(19) 0.0125(18) C53 0.035(2) 0.053(2) 0.042(2) -0.0046(17) 0.0109(17) 0.0041(17) C54 0.035(2) 0.0375(19) 0.037(2) -0.0058(15) 0.0027(16) -0.0006(15) C55 0.0337(19) 0.0379(19) 0.029(2) 0.0017(14) -0.0007(15) 0.0047(15) C56 0.0339(19) 0.042(2) 0.039(2) -0.0020(16) -0.0017(16) 0.0019(15) C57 0.044(2) 0.049(2) 0.046(2) 0.0104(18) 0.0027(18) -0.0058(17) C58 0.045(2) 0.062(3) 0.037(2) 0.0046(19) 0.0048(18) 0.0082(19) C59 0.045(2) 0.058(3) 0.036(2) -0.0098(18) -0.0011(18) 0.0045(18) C60 0.039(2) 0.045(2) 0.036(2) -0.0024(16) -0.0028(16) 0.0046(16) C61 0.046(2) 0.051(2) 0.046(2) -0.0058(18) -0.0008(19) -0.0078(18) C62 0.066(3) 0.084(3) 0.049(3) 0.011(2) 0.013(2) -0.002(3) C63 0.057(3) 0.056(3) 0.050(3) -0.017(2) 0.007(2) -0.010(2) C64 0.0299(19) 0.043(2) 0.033(2) 0.0023(15) 0.0061(15) 0.0023(14) C65 0.038(2) 0.039(2) 0.034(2) -0.0010(15) 0.0082(16) 0.0016(15) C66 0.040(2) 0.041(2) 0.037(2) 0.0000(16) 0.0072(17) 0.0048(16) C67 0.0314(19) 0.052(2) 0.033(2) 0.0008(16) 0.0084(16) 0.0012(16) C68 0.0318(19) 0.048(2) 0.035(2) -0.0074(16) 0.0041(16) -0.0072(16) C69 0.0349(19) 0.047(2) 0.033(2) -0.0043(16) 0.0081(15) -0.0075(16) C70 0.051(2) 0.049(2) 0.045(3) -0.0074(18) -0.0089(19) -0.0005(18) C71 0.044(2) 0.058(3) 0.041(2) 0.0036(18) 0.0033(18) 0.0091(18) C72 0.046(2) 0.043(2) 0.053(3) -0.0065(18) 0.0045(19) -0.0081(17) C73 0.0335(19) 0.0335(18) 0.0305(19) 0.0020(14) 0.0039(15) 0.0015(14) C74 0.0341(19) 0.0321(18) 0.0292(19) 0.0044(13) 0.0036(15) 0.0018(13) C75 0.0308(19) 0.0393(19) 0.041(2) 0.0005(16) 0.0027(16) -0.0003(15) C76 0.033(2) 0.044(2) 0.040(2) 0.0032(16) 0.0101(16) 0.0090(16) C77 0.045(2) 0.037(2) 0.037(2) -0.0012(15) 0.0117(17) 0.0008(16) C78 0.037(2) 0.0341(18) 0.032(2) 0.0050(14) 0.0046(15) 0.0037(14) C79 0.0276(18) 0.0333(18) 0.039(2) 0.0005(14) -0.0002(15) 0.0042(14) C80 0.0279(18) 0.041(2) 0.038(2) 0.0007(15) -0.0002(15) 0.0049(14) C81 0.038(2) 0.039(2) 0.042(2) 0.0051(16) 0.0013(16) 0.0066(15) C82 0.0310(19) 0.043(2) 0.046(2) -0.0048(17) 0.0004(16) 0.0086(15) C83 0.036(2) 0.044(2) 0.034(2) -0.0007(16) 0.0043(16) 0.0027(16) C84 0.0288(19) 0.042(2) 0.034(2) 0.0031(15) 0.0022(15) 0.0001(15) C85 0.056(2) 0.044(2) 0.038(2) -0.0019(17) 0.0042(19) 0.0012(18) C86 0.068(3) 0.039(2) 0.050(3) -0.0059(17) 0.011(2) 0.0081(19) C87 0.061(3) 0.044(2) 0.031(2) 0.0012(16) 0.0011(18) -0.0034(18) C88 0.0351(19) 0.0324(18) 0.032(2) -0.0050(14) 0.0082(15) 0.0025(14) C89 0.046(2) 0.039(2) 0.034(2) -0.0049(15) 0.0069(17) 0.0006(16) C90 0.039(2) 0.041(2) 0.044(2) -0.0027(16) 0.0115(17) -0.0057(16) C91 0.042(2) 0.041(2) 0.045(2) -0.0064(17) 0.0020(18) -0.0002(16) C92 0.045(2) 0.039(2) 0.034(2) -0.0036(15) -0.0032(16) 0.0016(16) C93 0.039(2) 0.0331(18) 0.034(2) -0.0047(14) 0.0052(16) 0.0015(15) C94 0.053(2) 0.047(2) 0.044(2) 0.0060(17) 0.0089(19) -0.0036(18) C95 0.051(3) 0.060(3) 0.055(3) -0.009(2) 0.001(2) -0.013(2) C96 0.043(2) 0.046(2) 0.040(2) 0.0053(17) -0.0008(17) 0.0000(17) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 . C1 . 2.098(3) yes Mn1 . C25 . 2.093(3) yes C1 . C2 . 1.410(5) yes C1 . C6 . 1.410(5) yes C2 . C3 . 1.394(5) yes C2 . C7 . 1.499(5) yes C3 . C4 . 1.384(5) yes C3 . H31 . 1.000 no C4 . C5 . 1.381(5) yes C4 . H41 . 1.000 no C5 . C6 . 1.403(5) yes C5 . H51 . 1.000 no C6 . C16 . 1.502(5) yes C7 . C8 . 1.397(6) yes C7 . C12 . 1.419(5) yes C8 . C9 . 1.393(6) yes C8 . C13 . 1.496(6) yes C9 . C10 . 1.388(7) yes C9 . H91 . 1.000 no C10 . C11 . 1.386(6) yes C10 . C14 . 1.518(6) yes C11 . C12 . 1.394(5) yes C11 . H111 . 1.000 no C12 . C15 . 1.505(6) yes C13 . H131 . 1.000 no C13 . H132 . 1.000 no C13 . H133 . 1.000 no C14 . H141 . 1.000 no C14 . H142 . 1.000 no C14 . H143 . 1.000 no C15 . H151 . 1.000 no C15 . H152 . 1.000 no C15 . H153 . 1.000 no C16 . C17 . 1.402(5) yes C16 . C21 . 1.398(5) yes C17 . C18 . 1.399(5) yes C17 . C22 . 1.509(5) yes C18 . C19 . 1.389(5) yes C18 . H181 . 1.000 no C19 . C20 . 1.391(5) yes C19 . C23 . 1.508(5) yes C20 . C21 . 1.394(5) yes C20 . H201 . 1.000 no C21 . C24 . 1.511(5) yes C22 . H221 . 1.000 no C22 . H222 . 1.000 no C22 . H223 . 1.000 no C23 . H231 . 1.000 no C23 . H232 . 1.000 no C23 . H233 . 1.000 no C24 . H241 . 1.000 no C24 . H242 . 1.000 no C24 . H243 . 1.000 no C25 . C26 . 1.418(5) yes C25 . C30 . 1.408(5) yes C26 . C27 . 1.402(5) yes C26 . C31 . 1.495(5) yes C27 . C28 . 1.382(6) yes C27 . H271 . 1.000 no C28 . C29 . 1.381(6) yes C28 . H281 . 1.000 no C29 . C30 . 1.401(5) yes C29 . H291 . 1.000 no C30 . C40 . 1.501(5) yes C31 . C32 . 1.408(5) yes C31 . C36 . 1.412(5) yes C32 . C33 . 1.388(5) yes C32 . C37 . 1.507(5) yes C33 . C34 . 1.389(6) yes C33 . H331 . 1.000 no C34 . C35 . 1.376(6) yes C34 . C38 . 1.526(6) yes C35 . C36 . 1.402(6) yes C35 . H351 . 1.000 no C36 . C39 . 1.512(6) yes C37 . H371 . 1.000 no C37 . H372 . 1.000 no C37 . H373 . 1.000 no C38 . H381 . 1.000 no C38 . H382 . 1.000 no C38 . H383 . 1.000 no C39 . H391 . 1.000 no C39 . H392 . 1.000 no C39 . H393 . 1.000 no C40 . C41 . 1.402(5) yes C40 . C45 . 1.401(5) yes C41 . C42 . 1.387(6) yes C41 . C46 . 1.518(6) yes C42 . C43 . 1.378(6) yes C42 . H421 . 1.000 no C43 . C44 . 1.392(6) yes C43 . C47 . 1.516(6) yes C44 . C45 . 1.395(6) yes C44 . H441 . 1.000 no C45 . C48 . 1.514(5) yes C46 . H461 . 1.000 no C46 . H462 . 1.000 no C46 . H463 . 1.000 no C47 . H471 . 1.000 no C47 . H472 . 1.000 no C47 . H473 . 1.000 no C48 . H481 . 1.000 no C48 . H482 . 1.000 no C48 . H483 . 1.000 no Mn2 . C49 . 2.092(3) yes Mn2 . C73 . 2.096(3) yes C49 . C50 . 1.406(5) yes C49 . C54 . 1.414(5) yes C50 . C51 . 1.404(5) yes C50 . C55 . 1.493(5) yes C51 . C52 . 1.380(6) yes C51 . H511 . 1.000 no C52 . C53 . 1.379(6) yes C52 . H521 . 1.000 no C53 . C54 . 1.388(5) yes C53 . H531 . 1.000 no C54 . C64 . 1.499(5) yes C55 . C56 . 1.407(5) yes C55 . C60 . 1.408(5) yes C56 . C57 . 1.392(5) yes C56 . C61 . 1.519(5) yes C57 . C58 . 1.387(6) yes C57 . H571 . 1.000 no C58 . C59 . 1.382(6) yes C58 . C62 . 1.513(6) yes C59 . C60 . 1.391(6) yes C59 . H591 . 1.000 no C60 . C63 . 1.506(6) yes C61 . H611 . 1.000 no C61 . H612 . 1.000 no C61 . H613 . 1.000 no C62 . H621 . 1.000 no C62 . H622 . 1.000 no C62 . H623 . 1.000 no C63 . H631 . 1.000 no C63 . H632 . 1.000 no C63 . H633 . 1.000 no C64 . C65 . 1.404(5) yes C64 . C69 . 1.403(5) yes C65 . C66 . 1.388(5) yes C65 . C70 . 1.506(5) yes C66 . C67 . 1.384(5) yes C66 . H661 . 1.000 no C67 . C68 . 1.388(5) yes C67 . C71 . 1.508(5) yes C68 . C69 . 1.393(5) yes C68 . H681 . 1.000 no C69 . C72 . 1.516(5) yes C70 . H701 . 1.000 no C70 . H702 . 1.000 no C70 . H703 . 1.000 no C71 . H711 . 1.000 no C71 . H712 . 1.000 no C71 . H713 . 1.000 no C72 . H721 . 1.000 no C72 . H722 . 1.000 no C72 . H723 . 1.000 no C73 . C74 . 1.402(5) yes C73 . C78 . 1.407(5) yes C74 . C75 . 1.399(5) yes C74 . C79 . 1.496(5) yes C75 . C76 . 1.389(5) yes C75 . H751 . 1.000 no C76 . C77 . 1.380(5) yes C76 . H761 . 1.000 no C77 . C78 . 1.392(5) yes C77 . H771 . 1.000 no C78 . C88 . 1.500(5) yes C79 . C80 . 1.415(5) yes C79 . C84 . 1.396(5) yes C80 . C81 . 1.396(5) yes C80 . C85 . 1.504(5) yes C81 . C82 . 1.382(5) yes C81 . H811 . 1.000 no C82 . C83 . 1.385(5) yes C82 . C86 . 1.513(5) yes C83 . C84 . 1.390(5) yes C83 . H831 . 1.000 no C84 . C87 . 1.518(5) yes C85 . H851 . 1.000 no C85 . H852 . 1.000 no C85 . H853 . 1.000 no C86 . H861 . 1.000 no C86 . H862 . 1.000 no C86 . H863 . 1.000 no C87 . H871 . 1.000 no C87 . H872 . 1.000 no C87 . H873 . 1.000 no C88 . C89 . 1.411(5) yes C88 . C93 . 1.389(5) yes C89 . C90 . 1.400(5) yes C89 . C94 . 1.505(6) yes C90 . C91 . 1.385(6) yes C90 . H901 . 1.000 no C91 . C92 . 1.385(5) yes C91 . C95 . 1.512(6) yes C92 . C93 . 1.391(5) yes C92 . H921 . 1.000 no C93 . C96 . 1.523(5) yes C94 . H941 . 1.000 no C94 . H942 . 1.000 no C94 . H943 . 1.000 no C95 . H951 . 1.000 no C95 . H952 . 1.000 no C95 . H953 . 1.000 no C96 . H961 . 1.000 no C96 . H962 . 1.000 no C96 . H963 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 . Mn1 . C25 . 166.41(13) yes Mn1 . C1 . C2 . 108.1(2) yes Mn1 . C1 . C6 . 134.9(3) yes C2 . C1 . C6 . 116.8(3) yes C1 . C2 . C3 . 122.2(3) yes C1 . C2 . C7 . 115.0(3) yes C3 . C2 . C7 . 122.7(3) yes C2 . C3 . C4 . 119.4(3) yes C2 . C3 . H31 . 120.278 no C4 . C3 . H31 . 120.278 no C3 . C4 . C5 . 120.1(3) yes C3 . C4 . H41 . 119.949 no C5 . C4 . H41 . 119.949 no C4 . C5 . C6 . 120.7(3) yes C4 . C5 . H51 . 119.666 no C6 . C5 . H51 . 119.666 no C1 . C6 . C5 . 120.7(3) yes C1 . C6 . C16 . 118.8(3) yes C5 . C6 . C16 . 120.6(3) yes C2 . C7 . C8 . 119.8(3) yes C2 . C7 . C12 . 119.3(3) yes C8 . C7 . C12 . 120.6(3) yes C7 . C8 . C9 . 118.5(4) yes C7 . C8 . C13 . 120.6(3) yes C9 . C8 . C13 . 120.9(4) yes C8 . C9 . C10 . 122.2(4) yes C8 . C9 . H91 . 118.905 no C10 . C9 . H91 . 118.905 no C9 . C10 . C11 . 118.4(4) yes C9 . C10 . C14 . 120.0(5) yes C11 . C10 . C14 . 121.6(5) yes C10 . C11 . C12 . 122.0(4) yes C10 . C11 . H111 . 119.011 no C12 . C11 . H111 . 119.011 no C7 . C12 . C11 . 118.2(4) yes C7 . C12 . C15 . 120.8(3) yes C11 . C12 . C15 . 120.9(4) yes C8 . C13 . H131 . 109.467 no C8 . C13 . H132 . 109.466 no H131 . C13 . H132 . 109.475 no C8 . C13 . H133 . 109.467 no H131 . C13 . H133 . 109.476 no H132 . C13 . H133 . 109.476 no C10 . C14 . H141 . 109.467 no C10 . C14 . H142 . 109.467 no H141 . C14 . H142 . 109.476 no C10 . C14 . H143 . 109.466 no H141 . C14 . H143 . 109.475 no H142 . C14 . H143 . 109.476 no C12 . C15 . H151 . 109.467 no C12 . C15 . H152 . 109.467 no H151 . C15 . H152 . 109.475 no C12 . C15 . H153 . 109.467 no H151 . C15 . H153 . 109.476 no H152 . C15 . H153 . 109.476 no C6 . C16 . C17 . 119.4(3) yes C6 . C16 . C21 . 121.0(3) yes C17 . C16 . C21 . 119.6(3) yes C16 . C17 . C18 . 119.5(3) yes C16 . C17 . C22 . 121.1(3) yes C18 . C17 . C22 . 119.4(3) yes C17 . C18 . C19 . 121.4(3) yes C17 . C18 . H181 . 119.303 no C19 . C18 . H181 . 119.303 no C18 . C19 . C20 . 118.4(3) yes C18 . C19 . C23 . 121.1(4) yes C20 . C19 . C23 . 120.5(4) yes C19 . C20 . C21 . 121.4(3) yes C19 . C20 . H201 . 119.277 no C21 . C20 . H201 . 119.277 no C16 . C21 . C20 . 119.7(3) yes C16 . C21 . C24 . 120.6(3) yes C20 . C21 . C24 . 119.7(3) yes C17 . C22 . H221 . 109.467 no C17 . C22 . H222 . 109.467 no H221 . C22 . H222 . 109.476 no C17 . C22 . H223 . 109.467 no H221 . C22 . H223 . 109.476 no H222 . C22 . H223 . 109.476 no C19 . C23 . H231 . 109.467 no C19 . C23 . H232 . 109.467 no H231 . C23 . H232 . 109.476 no C19 . C23 . H233 . 109.467 no H231 . C23 . H233 . 109.476 no H232 . C23 . H233 . 109.476 no C21 . C24 . H241 . 109.467 no C21 . C24 . H242 . 109.466 no H241 . C24 . H242 . 109.476 no C21 . C24 . H243 . 109.467 no H241 . C24 . H243 . 109.476 no H242 . C24 . H243 . 109.476 no Mn1 . C25 . C26 . 112.2(2) yes Mn1 . C25 . C30 . 130.8(3) yes C26 . C25 . C30 . 116.9(3) yes C25 . C26 . C27 . 121.6(3) yes C25 . C26 . C31 . 116.5(3) yes C27 . C26 . C31 . 121.8(3) yes C26 . C27 . C28 . 119.7(3) yes C26 . C27 . H271 . 120.139 no C28 . C27 . H271 . 120.139 no C27 . C28 . C29 . 120.1(3) yes C27 . C28 . H281 . 119.927 no C29 . C28 . H281 . 119.927 no C28 . C29 . C30 . 120.7(3) yes C28 . C29 . H291 . 119.655 no C30 . C29 . H291 . 119.655 no C25 . C30 . C29 . 120.9(3) yes C25 . C30 . C40 . 118.6(3) yes C29 . C30 . C40 . 120.5(3) yes C26 . C31 . C32 . 119.0(3) yes C26 . C31 . C36 . 121.7(3) yes C32 . C31 . C36 . 119.2(3) yes C31 . C32 . C33 . 119.8(3) yes C31 . C32 . C37 . 120.5(3) yes C33 . C32 . C37 . 119.7(4) yes C32 . C33 . C34 . 121.4(4) yes C32 . C33 . H331 . 119.277 no C34 . C33 . H331 . 119.277 no C33 . C34 . C35 . 118.8(4) yes C33 . C34 . C38 . 119.7(4) yes C35 . C34 . C38 . 121.5(4) yes C34 . C35 . C36 . 121.8(4) yes C34 . C35 . H351 . 119.097 no C36 . C35 . H351 . 119.097 no C31 . C36 . C35 . 119.0(4) yes C31 . C36 . C39 . 120.4(4) yes C35 . C36 . C39 . 120.5(4) yes C32 . C37 . H371 . 109.467 no C32 . C37 . H372 . 109.466 no H371 . C37 . H372 . 109.476 no C32 . C37 . H373 . 109.466 no H371 . C37 . H373 . 109.476 no H372 . C37 . H373 . 109.476 no C34 . C38 . H381 . 109.467 no C34 . C38 . H382 . 109.466 no H381 . C38 . H382 . 109.476 no C34 . C38 . H383 . 109.467 no H381 . C38 . H383 . 109.476 no H382 . C38 . H383 . 109.476 no C36 . C39 . H391 . 109.467 no C36 . C39 . H392 . 109.466 no H391 . C39 . H392 . 109.476 no C36 . C39 . H393 . 109.466 no H391 . C39 . H393 . 109.476 no H392 . C39 . H393 . 109.476 no C30 . C40 . C41 . 120.8(3) yes C30 . C40 . C45 . 119.4(3) yes C41 . C40 . C45 . 119.8(4) yes C40 . C41 . C42 . 118.9(4) yes C40 . C41 . C46 . 120.2(4) yes C42 . C41 . C46 . 120.9(3) yes C41 . C42 . C43 . 122.7(4) yes C41 . C42 . H421 . 118.628 no C43 . C42 . H421 . 118.628 no C42 . C43 . C44 . 117.6(4) yes C42 . C43 . C47 . 122.0(4) yes C44 . C43 . C47 . 120.4(4) yes C43 . C44 . C45 . 121.9(4) yes C43 . C44 . H441 . 119.036 no C45 . C44 . H441 . 119.036 no C40 . C45 . C44 . 119.0(3) yes C40 . C45 . C48 . 121.1(3) yes C44 . C45 . C48 . 119.9(4) yes C41 . C46 . H461 . 109.466 no C41 . C46 . H462 . 109.466 no H461 . C46 . H462 . 109.475 no C41 . C46 . H463 . 109.467 no H461 . C46 . H463 . 109.476 no H462 . C46 . H463 . 109.476 no C43 . C47 . H471 . 109.467 no C43 . C47 . H472 . 109.467 no H471 . C47 . H472 . 109.475 no C43 . C47 . H473 . 109.467 no H471 . C47 . H473 . 109.476 no H472 . C47 . H473 . 109.476 no C45 . C48 . H481 . 109.467 no C45 . C48 . H482 . 109.466 no H481 . C48 . H482 . 109.475 no C45 . C48 . H483 . 109.467 no H481 . C48 . H483 . 109.476 no H482 . C48 . H483 . 109.476 no C49 . Mn2 . C73 . 173.00(13) yes Mn2 . C49 . C50 . 109.3(2) yes Mn2 . C49 . C54 . 133.5(3) yes C50 . C49 . C54 . 117.1(3) yes C49 . C50 . C51 . 121.5(3) yes C49 . C50 . C55 . 116.4(3) yes C51 . C50 . C55 . 122.1(3) yes C50 . C51 . C52 . 119.7(3) yes C50 . C51 . H511 . 120.129 no C52 . C51 . H511 . 120.129 no C51 . C52 . C53 . 119.8(3) yes C51 . C52 . H521 . 120.097 no C53 . C52 . H521 . 120.097 no C52 . C53 . C54 . 121.2(4) yes C52 . C53 . H531 . 119.410 no C54 . C53 . H531 . 119.410 no C49 . C54 . C53 . 120.7(3) yes C49 . C54 . C64 . 119.9(3) yes C53 . C54 . C64 . 119.4(3) yes C50 . C55 . C56 . 120.5(3) yes C50 . C55 . C60 . 120.3(3) yes C56 . C55 . C60 . 119.2(3) yes C55 . C56 . C57 . 119.4(3) yes C55 . C56 . C61 . 119.7(3) yes C57 . C56 . C61 . 120.9(3) yes C56 . C57 . C58 . 121.9(4) yes C56 . C57 . H571 . 119.036 no C58 . C57 . H571 . 119.036 no C57 . C58 . C59 . 117.9(4) yes C57 . C58 . C62 . 120.7(4) yes C59 . C58 . C62 . 121.4(4) yes C58 . C59 . C60 . 122.4(4) yes C58 . C59 . H591 . 118.775 no C60 . C59 . H591 . 118.776 no C55 . C60 . C59 . 119.0(4) yes C55 . C60 . C63 . 120.7(3) yes C59 . C60 . C63 . 120.3(3) yes C56 . C61 . H611 . 109.467 no C56 . C61 . H612 . 109.467 no H611 . C61 . H612 . 109.476 no C56 . C61 . H613 . 109.466 no H611 . C61 . H613 . 109.476 no H612 . C61 . H613 . 109.476 no C58 . C62 . H621 . 109.467 no C58 . C62 . H622 . 109.466 no H621 . C62 . H622 . 109.475 no C58 . C62 . H623 . 109.467 no H621 . C62 . H623 . 109.476 no H622 . C62 . H623 . 109.475 no C60 . C63 . H631 . 109.467 no C60 . C63 . H632 . 109.467 no H631 . C63 . H632 . 109.475 no C60 . C63 . H633 . 109.467 no H631 . C63 . H633 . 109.476 no H632 . C63 . H633 . 109.476 no C54 . C64 . C65 . 120.2(3) yes C54 . C64 . C69 . 120.0(3) yes C65 . C64 . C69 . 119.7(3) yes C64 . C65 . C66 . 118.9(3) yes C64 . C65 . C70 . 120.4(3) yes C66 . C65 . C70 . 120.7(3) yes C65 . C66 . C67 . 122.5(3) yes C65 . C66 . H661 . 118.754 no C67 . C66 . H661 . 118.754 no C66 . C67 . C68 . 117.8(3) yes C66 . C67 . C71 . 121.4(3) yes C68 . C67 . C71 . 120.7(3) yes C67 . C68 . C69 . 121.9(3) yes C67 . C68 . H681 . 119.064 no C69 . C68 . H681 . 119.064 no C64 . C69 . C68 . 119.2(3) yes C64 . C69 . C72 . 120.5(3) yes C68 . C69 . C72 . 120.3(3) yes C65 . C70 . H701 . 109.467 no C65 . C70 . H702 . 109.467 no H701 . C70 . H702 . 109.476 no C65 . C70 . H703 . 109.467 no H701 . C70 . H703 . 109.476 no H702 . C70 . H703 . 109.476 no C67 . C71 . H711 . 109.467 no C67 . C71 . H712 . 109.467 no H711 . C71 . H712 . 109.476 no C67 . C71 . H713 . 109.466 no H711 . C71 . H713 . 109.476 no H712 . C71 . H713 . 109.476 no C69 . C72 . H721 . 109.467 no C69 . C72 . H722 . 109.467 no H721 . C72 . H722 . 109.476 no C69 . C72 . H723 . 109.467 no H721 . C72 . H723 . 109.475 no H722 . C72 . H723 . 109.476 no Mn2 . C73 . C74 . 113.7(2) yes Mn2 . C73 . C78 . 128.6(3) yes C74 . C73 . C78 . 117.6(3) yes C73 . C74 . C75 . 121.6(3) yes C73 . C74 . C79 . 118.0(3) yes C75 . C74 . C79 . 120.3(3) yes C74 . C75 . C76 . 119.6(3) yes C74 . C75 . H751 . 120.203 no C76 . C75 . H751 . 120.204 no C75 . C76 . C77 . 119.6(3) yes C75 . C76 . H761 . 120.197 no C77 . C76 . H761 . 120.197 no C76 . C77 . C78 . 121.2(3) yes C76 . C77 . H771 . 119.398 no C78 . C77 . H771 . 119.398 no C73 . C78 . C77 . 120.4(3) yes C73 . C78 . C88 . 119.7(3) yes C77 . C78 . C88 . 119.9(3) yes C74 . C79 . C80 . 119.7(3) yes C74 . C79 . C84 . 120.1(3) yes C80 . C79 . C84 . 120.1(3) yes C79 . C80 . C81 . 118.3(3) yes C79 . C80 . C85 . 121.3(3) yes C81 . C80 . C85 . 120.4(3) yes C80 . C81 . C82 . 122.3(3) yes C80 . C81 . H811 . 118.870 no C82 . C81 . H811 . 118.870 no C81 . C82 . C83 . 118.2(3) yes C81 . C82 . C86 . 121.5(3) yes C83 . C82 . C86 . 120.4(4) yes C82 . C83 . C84 . 122.1(3) yes C82 . C83 . H831 . 118.939 no C84 . C83 . H831 . 118.939 no C79 . C84 . C83 . 119.0(3) yes C79 . C84 . C87 . 121.1(3) yes C83 . C84 . C87 . 119.9(3) yes C80 . C85 . H851 . 109.467 no C80 . C85 . H852 . 109.466 no H851 . C85 . H852 . 109.475 no C80 . C85 . H853 . 109.467 no H851 . C85 . H853 . 109.476 no H852 . C85 . H853 . 109.476 no C82 . C86 . H861 . 109.467 no C82 . C86 . H862 . 109.466 no H861 . C86 . H862 . 109.476 no C82 . C86 . H863 . 109.466 no H861 . C86 . H863 . 109.476 no H862 . C86 . H863 . 109.476 no C84 . C87 . H871 . 109.467 no C84 . C87 . H872 . 109.467 no H871 . C87 . H872 . 109.475 no C84 . C87 . H873 . 109.467 no H871 . C87 . H873 . 109.476 no H872 . C87 . H873 . 109.476 no C78 . C88 . C89 . 119.1(3) yes C78 . C88 . C93 . 121.3(3) yes C89 . C88 . C93 . 119.6(3) yes C88 . C89 . C90 . 118.9(3) yes C88 . C89 . C94 . 121.2(3) yes C90 . C89 . C94 . 119.9(3) yes C89 . C90 . C91 . 121.8(3) yes C89 . C90 . H901 . 119.114 no C91 . C90 . H901 . 119.114 no C90 . C91 . C92 . 118.2(3) yes C90 . C91 . C95 . 120.8(4) yes C92 . C91 . C95 . 121.0(4) yes C91 . C92 . C93 . 121.8(3) yes C91 . C92 . H921 . 119.105 no C93 . C92 . H921 . 119.105 no C88 . C93 . C92 . 119.8(3) yes C88 . C93 . C96 . 120.8(3) yes C92 . C93 . C96 . 119.4(3) yes C89 . C94 . H941 . 109.467 no C89 . C94 . H942 . 109.467 no H941 . C94 . H942 . 109.476 no C89 . C94 . H943 . 109.467 no H941 . C94 . H943 . 109.476 no H942 . C94 . H943 . 109.476 no C91 . C95 . H951 . 109.467 no C91 . C95 . H952 . 109.467 no H951 . C95 . H952 . 109.476 no C91 . C95 . H953 . 109.467 no H951 . C95 . H953 . 109.476 no H952 . C95 . H953 . 109.476 no C93 . C96 . H961 . 109.467 no C93 . C96 . H962 . 109.467 no H961 . C96 . H962 . 109.476 no C93 . C96 . H963 . 109.467 no H961 . C96 . H963 . 109.476 no H962 . C96 . H963 . 109.476 no # Attachment 'Complex_2_arc1399.cif' data_arc1392 _database_code_depnum_ccdc_archive 'CCDC 627380' #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _exptl_crystal_thermal_history ; The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. ; _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_special_details ; All hydrogen atoms were positioned geometrically. The preferred orientations of the methyl substituents were identified by examination of a differene Fourier map. This suggested that the ortho methyl groups adopted an orientation with one CH bond trans with respect to the C(phenyl)-C(mesityl) bond and their hydrogen atoms were positioned accordingly. The para methyl groups appeared to be disordered: their hydrogen atoms were placed at positions corresponding to the most readily apparent orientations. ; #============================================================= _cell_length_a 10.4641(2) _cell_angle_alpha 90 _cell_length_b 38.4046(3) _cell_angle_beta 92.1247(3) _cell_length_c 19.1887(2) _cell_angle_gamma 90 _cell_volume 7706.05(18) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'Fe ' 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 8 _chemical_formula_sum ' C48 H50 Fe ' _chemical_formula_moiety ' C48 H50 Fe ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 682.77 _cell_measurement_reflns_used 84689 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' green-yellow ' _exptl_crystal_size_min 0.03 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_max 0.30 _exptl_crystal_density_diffrn 1.177 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 2912 _exptl_absorpt_coefficient_mu 0.423 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_T_max 0.99 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 84689 _reflns_number_total 17552 #17822 unique reflections including absences _diffrn_reflns_av_R_equivalents 0.068 _diffrn_reflns_theta_min 5.104 _diffrn_reflns_theta_max 27.499 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.499 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -48 _diffrn_reflns_limit_k_max 49 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _reflns_limit_h_min -13 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 49 _reflns_limit_l_min 0 _reflns_limit_l_max 24 _refine_diff_density_min -0.45 _refine_diff_density_max 0.38 _refine_ls_number_reflns 8216 _refine_ls_number_restraints 0 _refine_ls_number_parameters 883 #_refine_ls_R_factor_ref 0.0463 _refine_ls_wR_factor_ref 0.0512 _refine_ls_goodness_of_fit_ref 1.1098 #_reflns_number_all 17552 _refine_ls_R_factor_all 0.1180 _refine_ls_wR_factor_all 0.1005 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 8216 _refine_ls_R_factor_gt 0.0463 _refine_ls_wR_factor_gt 0.0512 _refine_ls_shift/su_max 0.001103 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.623 0.323 0.340 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type Fe1 Fe 0.73121(4) 0.376092(13) 0.04443(2) 0.0378 1.0000 Uani C1 C 0.8797(3) 0.34354(8) 0.07046(15) 0.0289 1.0000 Uani C2 C 0.9907(3) 0.35895(8) 0.04485(16) 0.0298 1.0000 Uani C3 C 1.1128(3) 0.34515(9) 0.05836(18) 0.0380 1.0000 Uani C4 C 1.1248(3) 0.31473(9) 0.09683(19) 0.0402 1.0000 Uani C5 C 1.0177(3) 0.29832(8) 0.12081(17) 0.0349 1.0000 Uani C6 C 0.8952(3) 0.31240(8) 0.10814(15) 0.0305 1.0000 Uani C7 C 0.9701(3) 0.39117(8) 0.00195(17) 0.0329 1.0000 Uani C8 C 0.9583(3) 0.38837(9) -0.07130(18) 0.0387 1.0000 Uani C9 C 0.9314(4) 0.41864(12) -0.1095(2) 0.0544 1.0000 Uani C10 C 0.9144(4) 0.45050(11) -0.0784(3) 0.0605 1.0000 Uani C11 C 0.9246(3) 0.45263(9) -0.0063(3) 0.0550 1.0000 Uani C12 C 0.9520(3) 0.42354(9) 0.03512(19) 0.0402 1.0000 Uani C13 C 0.9718(4) 0.35365(11) -0.10609(19) 0.0487 1.0000 Uani C14 C 0.8841(5) 0.48236(13) -0.1225(3) 0.0884 1.0000 Uani C15 C 0.9675(4) 0.42661(10) 0.1131(2) 0.0543 1.0000 Uani C16 C 0.7807(3) 0.29434(8) 0.13528(15) 0.0281 1.0000 Uani C17 C 0.7301(3) 0.30489(8) 0.19865(16) 0.0325 1.0000 Uani C18 C 0.6200(3) 0.28874(9) 0.22158(16) 0.0380 1.0000 Uani C19 C 0.5592(3) 0.26218(9) 0.18411(17) 0.0395 1.0000 Uani C20 C 0.6112(3) 0.25170(8) 0.12245(16) 0.0347 1.0000 Uani C21 C 0.7211(3) 0.26731(8) 0.09715(15) 0.0310 1.0000 Uani C22 C 0.7950(3) 0.33307(10) 0.24179(18) 0.0436 1.0000 Uani C23 C 0.4395(4) 0.24547(11) 0.2098(2) 0.0556 1.0000 Uani C24 C 0.7724(3) 0.25574(9) 0.02868(17) 0.0396 1.0000 Uani C25 C 0.5634(3) 0.40318(8) 0.04245(15) 0.0304 1.0000 Uani C26 C 0.4836(3) 0.39409(8) -0.01572(16) 0.0315 1.0000 Uani C27 C 0.3586(3) 0.40666(9) -0.02359(17) 0.0350 1.0000 Uani C28 C 0.3110(3) 0.42889(9) 0.02568(18) 0.0389 1.0000 Uani C29 C 0.3886(3) 0.43929(9) 0.08189(17) 0.0372 1.0000 Uani C30 C 0.5137(3) 0.42670(8) 0.09085(16) 0.0312 1.0000 Uani C31 C 0.5426(3) 0.37228(9) -0.07095(15) 0.0323 1.0000 Uani C32 C 0.5927(3) 0.38929(9) -0.12925(16) 0.0344 1.0000 Uani C33 C 0.6506(3) 0.36954(9) -0.17974(17) 0.0384 1.0000 Uani C34 C 0.6615(3) 0.33346(10) -0.17487(18) 0.0415 1.0000 Uani C35 C 0.6126(3) 0.31737(9) -0.1173(2) 0.0434 1.0000 Uani C36 C 0.5522(3) 0.33587(9) -0.06502(18) 0.0382 1.0000 Uani C37 C 0.5843(3) 0.42825(9) -0.13661(17) 0.0400 1.0000 Uani C38 C 0.7258(4) 0.31311(11) -0.2312(2) 0.0570 1.0000 Uani C39 C 0.4939(4) 0.31720(10) -0.0047(2) 0.0490 1.0000 Uani C40 C 0.5973(3) 0.43955(8) 0.15061(16) 0.0325 1.0000 Uani C41 C 0.6099(3) 0.41988(9) 0.21256(17) 0.0382 1.0000 Uani C42 C 0.6910(4) 0.43191(10) 0.26611(17) 0.0460 1.0000 Uani C43 C 0.7584(3) 0.46289(11) 0.26167(18) 0.0466 1.0000 Uani C44 C 0.7426(3) 0.48202(9) 0.20064(19) 0.0445 1.0000 Uani C45 C 0.6632(3) 0.47104(9) 0.14513(17) 0.0376 1.0000 Uani C46 C 0.5344(4) 0.38680(10) 0.2204(2) 0.0515 1.0000 Uani C47 C 0.8435(4) 0.47586(12) 0.3212(2) 0.0678 1.0000 Uani C48 C 0.6484(4) 0.49281(9) 0.07958(19) 0.0475 1.0000 Uani Fe2 Fe 0.23521(4) 0.374746(13) 0.52124(2) 0.0381 1.0000 Uani C49 C 0.0799(3) 0.39194(8) 0.57215(16) 0.0301 1.0000 Uani C50 C 0.0109(3) 0.41421(8) 0.52615(16) 0.0314 1.0000 Uani C51 C -0.1051(3) 0.42904(9) 0.54360(18) 0.0411 1.0000 Uani C52 C -0.1550(3) 0.42197(10) 0.60810(19) 0.0449 1.0000 Uani C53 C -0.0886(3) 0.40046(10) 0.65448(17) 0.0404 1.0000 Uani C54 C 0.0275(3) 0.38545(8) 0.63740(16) 0.0327 1.0000 Uani C55 C 0.0690(3) 0.42130(8) 0.45731(16) 0.0313 1.0000 Uani C56 C 0.1522(3) 0.44956(9) 0.44953(16) 0.0352 1.0000 Uani C57 C 0.2052(3) 0.45537(10) 0.38540(18) 0.0426 1.0000 Uani C58 C 0.1784(3) 0.43385(10) 0.32819(18) 0.0445 1.0000 Uani C59 C 0.0975(3) 0.40595(10) 0.33692(17) 0.0429 1.0000 Uani C60 C 0.0413(3) 0.39911(9) 0.40005(17) 0.0362 1.0000 Uani C61 C 0.1828(3) 0.47365(10) 0.51067(19) 0.0457 1.0000 Uani C62 C 0.2373(4) 0.44115(13) 0.2589(2) 0.0636 1.0000 Uani C63 C -0.0503(4) 0.36903(10) 0.40588(19) 0.0507 1.0000 Uani C64 C 0.0948(3) 0.36207(8) 0.68943(15) 0.0306 1.0000 Uani C65 C 0.0744(3) 0.32614(9) 0.68733(16) 0.0331 1.0000 Uani C66 C 0.1354(3) 0.30516(9) 0.73727(17) 0.0356 1.0000 Uani C67 C 0.2161(3) 0.31871(9) 0.78963(16) 0.0347 1.0000 Uani C68 C 0.2368(3) 0.35455(9) 0.79010(16) 0.0367 1.0000 Uani C69 C 0.1761(3) 0.37658(9) 0.74178(16) 0.0342 1.0000 Uani C70 C -0.0155(3) 0.31009(9) 0.63252(18) 0.0444 1.0000 Uani C71 C 0.2758(3) 0.29589(10) 0.84574(18) 0.0451 1.0000 Uani C72 C 0.1945(3) 0.41558(10) 0.74691(19) 0.0447 1.0000 Uani C73 C 0.3905(3) 0.35112(8) 0.48074(15) 0.0301 1.0000 Uani C74 C 0.5087(3) 0.36565(8) 0.50245(15) 0.0294 1.0000 Uani C75 C 0.6243(3) 0.35182(8) 0.48146(16) 0.0335 1.0000 Uani C76 C 0.6241(3) 0.32301(9) 0.43780(17) 0.0361 1.0000 Uani C77 C 0.5092(3) 0.30794(8) 0.41647(16) 0.0347 1.0000 Uani C78 C 0.3929(3) 0.32164(8) 0.43749(15) 0.0309 1.0000 Uani C79 C 0.5079(3) 0.39614(8) 0.55123(16) 0.0294 1.0000 Uani C80 C 0.5273(3) 0.43028(8) 0.52594(16) 0.0330 1.0000 Uani C81 C 0.5261(3) 0.45782(8) 0.57287(17) 0.0355 1.0000 Uani C82 C 0.5074(3) 0.45297(9) 0.64338(17) 0.0352 1.0000 Uani C83 C 0.4886(3) 0.41942(9) 0.66675(16) 0.0358 1.0000 Uani C84 C 0.4875(3) 0.39069(9) 0.62215(16) 0.0325 1.0000 Uani C85 C 0.5513(4) 0.43632(9) 0.45037(17) 0.0424 1.0000 Uani C86 C 0.5115(4) 0.48324(10) 0.69385(19) 0.0489 1.0000 Uani C87 C 0.4673(3) 0.35451(9) 0.65063(17) 0.0419 1.0000 Uani C88 C 0.2704(3) 0.30448(8) 0.41378(15) 0.0300 1.0000 Uani C89 C 0.2049(3) 0.28297(9) 0.45978(16) 0.0365 1.0000 Uani C90 C 0.0906(3) 0.26734(9) 0.43746(17) 0.0383 1.0000 Uani C91 C 0.0399(3) 0.27208(9) 0.37007(18) 0.0396 1.0000 Uani C92 C 0.1069(3) 0.29286(9) 0.32500(17) 0.0370 1.0000 Uani C93 C 0.2207(3) 0.30948(8) 0.34550(16) 0.0333 1.0000 Uani C94 C 0.2599(3) 0.27528(10) 0.53236(18) 0.0439 1.0000 Uani C95 C -0.0827(4) 0.25433(11) 0.3465(2) 0.0519 1.0000 Uani C96 C 0.2881(3) 0.33231(9) 0.29447(17) 0.0408 1.0000 Uani H31 H 1.1901 0.3570 0.0406 0.0457 1.0000 Uiso H41 H 1.2115 0.3046 0.1073 0.0481 1.0000 Uiso H51 H 1.0274 0.2761 0.1476 0.0417 1.0000 Uiso H91 H 0.9242 0.4171 -0.1615 0.0651 1.0000 Uiso H111 H 0.9121 0.4757 0.0167 0.0657 1.0000 Uiso H131 H 0.9607 0.3565 -0.1578 0.0586 1.0000 Uiso H132 H 1.0586 0.3439 -0.0945 0.0586 1.0000 Uiso H133 H 0.9051 0.3374 -0.0892 0.0586 1.0000 Uiso H141 H 0.8749 0.5031 -0.0915 0.1049 1.0000 Uiso H142 H 0.9551 0.4865 -0.1550 0.1049 1.0000 Uiso H143 H 0.8024 0.4785 -0.1501 0.1049 1.0000 Uiso H151 H 0.9512 0.4512 0.1273 0.0654 1.0000 Uiso H152 H 1.0565 0.4198 0.1282 0.0654 1.0000 Uiso H153 H 0.9051 0.4108 0.1355 0.0654 1.0000 Uiso H181 H 0.5837 0.2965 0.2665 0.0458 1.0000 Uiso H201 H 0.5691 0.2324 0.0951 0.0416 1.0000 Uiso H221 H 0.7462 0.3372 0.2848 0.0523 1.0000 Uiso H222 H 0.7977 0.3550 0.2139 0.0523 1.0000 Uiso H223 H 0.8842 0.3256 0.2552 0.0523 1.0000 Uiso H231 H 0.4098 0.2270 0.1762 0.0672 1.0000 Uiso H232 H 0.3713 0.2635 0.2137 0.0672 1.0000 Uiso H233 H 0.4581 0.2348 0.2566 0.0672 1.0000 Uiso H241 H 0.7183 0.2364 0.0090 0.0475 1.0000 Uiso H242 H 0.7707 0.2757 -0.0047 0.0475 1.0000 Uiso H243 H 0.8624 0.2474 0.0362 0.0475 1.0000 Uiso H271 H 0.3035 0.3996 -0.0649 0.0419 1.0000 Uiso H281 H 0.2209 0.4375 0.0208 0.0467 1.0000 Uiso H291 H 0.3548 0.4560 0.1166 0.0449 1.0000 Uiso H331 H 0.6858 0.3816 -0.2210 0.0460 1.0000 Uiso H351 H 0.6207 0.2915 -0.1127 0.0516 1.0000 Uiso H371 H 0.6245 0.4355 -0.1808 0.0481 1.0000 Uiso H372 H 0.6304 0.4395 -0.0960 0.0481 1.0000 Uiso H373 H 0.4925 0.4355 -0.1379 0.0481 1.0000 Uiso H381 H 0.7252 0.2878 -0.2194 0.0680 1.0000 Uiso H382 H 0.8161 0.3212 -0.2347 0.0680 1.0000 Uiso H383 H 0.6786 0.3169 -0.2769 0.0680 1.0000 Uiso H391 H 0.5097 0.2916 -0.0088 0.0586 1.0000 Uiso H392 H 0.5336 0.3260 0.0401 0.0586 1.0000 Uiso H393 H 0.3997 0.3217 -0.0055 0.0586 1.0000 Uiso H421 H 0.7012 0.4177 0.3096 0.0552 1.0000 Uiso H441 H 0.7899 0.5045 0.1964 0.0535 1.0000 Uiso H461 H 0.5549 0.3763 0.2672 0.0619 1.0000 Uiso H462 H 0.4409 0.3922 0.2162 0.0619 1.0000 Uiso H463 H 0.5572 0.3700 0.1832 0.0619 1.0000 Uiso H471 H 0.8833 0.4985 0.3078 0.0808 1.0000 Uiso H472 H 0.7915 0.4794 0.3633 0.0808 1.0000 Uiso H473 H 0.9121 0.4583 0.3319 0.0808 1.0000 Uiso H481 H 0.7020 0.5143 0.0847 0.0571 1.0000 Uiso H482 H 0.5566 0.4995 0.0719 0.0571 1.0000 Uiso H483 H 0.6768 0.4790 0.0388 0.0571 1.0000 Uiso H511 H -0.1521 0.4447 0.5099 0.0492 1.0000 Uiso H521 H -0.2385 0.4324 0.6209 0.0542 1.0000 Uiso H531 H -0.1244 0.3956 0.7011 0.0488 1.0000 Uiso H571 H 0.2644 0.4756 0.3800 0.0511 1.0000 Uiso H591 H 0.0785 0.3901 0.2965 0.0515 1.0000 Uiso H611 H 0.2432 0.4922 0.4959 0.0548 1.0000 Uiso H612 H 0.1022 0.4846 0.5264 0.0548 1.0000 Uiso H613 H 0.2233 0.4600 0.5499 0.0548 1.0000 Uiso H621 H 0.2078 0.4232 0.2241 0.0766 1.0000 Uiso H622 H 0.2105 0.4648 0.2420 0.0766 1.0000 Uiso H623 H 0.3326 0.4403 0.2646 0.0766 1.0000 Uiso H631 H -0.0575 0.3564 0.3603 0.0610 1.0000 Uiso H632 H -0.1363 0.3780 0.4181 0.0610 1.0000 Uiso H633 H -0.0179 0.3527 0.4431 0.0610 1.0000 Uiso H661 H 0.1207 0.2794 0.7355 0.0429 1.0000 Uiso H681 H 0.2971 0.3647 0.8262 0.0440 1.0000 Uiso H701 H -0.0180 0.2843 0.6391 0.0531 1.0000 Uiso H702 H -0.1033 0.3199 0.6372 0.0531 1.0000 Uiso H703 H 0.0154 0.3155 0.5851 0.0531 1.0000 Uiso H711 H 0.2506 0.2711 0.8370 0.0541 1.0000 Uiso H712 H 0.2454 0.3034 0.8922 0.0541 1.0000 Uiso H713 H 0.3710 0.2980 0.8453 0.0541 1.0000 Uiso H721 H 0.2551 0.4210 0.7869 0.0537 1.0000 Uiso H722 H 0.1103 0.4270 0.7545 0.0537 1.0000 Uiso H723 H 0.2303 0.4245 0.7027 0.0537 1.0000 Uiso H751 H 0.7071 0.3626 0.4978 0.0403 1.0000 Uiso H761 H 0.7066 0.3132 0.4218 0.0436 1.0000 Uiso H771 H 0.5092 0.2870 0.3856 0.0419 1.0000 Uiso H811 H 0.5391 0.4820 0.5552 0.0425 1.0000 Uiso H831 H 0.4753 0.4156 0.7175 0.0431 1.0000 Uiso H851 H 0.5628 0.4618 0.4419 0.0509 1.0000 Uiso H852 H 0.6304 0.4236 0.4375 0.0509 1.0000 Uiso H853 H 0.4768 0.4276 0.4213 0.0509 1.0000 Uiso H861 H 0.5258 0.5054 0.6678 0.0588 1.0000 Uiso H862 H 0.5829 0.4797 0.7292 0.0588 1.0000 Uiso H863 H 0.4285 0.4847 0.7179 0.0588 1.0000 Uiso H871 H 0.4545 0.3559 0.7019 0.0504 1.0000 Uiso H872 H 0.5440 0.3398 0.6418 0.0504 1.0000 Uiso H873 H 0.3900 0.3439 0.6270 0.0504 1.0000 Uiso H901 H 0.0438 0.2524 0.4706 0.0462 1.0000 Uiso H921 H 0.0725 0.2960 0.2761 0.0444 1.0000 Uiso H941 H 0.2004 0.2596 0.5573 0.0528 1.0000 Uiso H942 H 0.2710 0.2976 0.5589 0.0528 1.0000 Uiso H943 H 0.3448 0.2636 0.5288 0.0528 1.0000 Uiso H951 H -0.1042 0.2607 0.2969 0.0622 1.0000 Uiso H952 H -0.1533 0.2620 0.3767 0.0622 1.0000 Uiso H953 H -0.0718 0.2285 0.3503 0.0622 1.0000 Uiso H961 H 0.2384 0.3326 0.2489 0.0491 1.0000 Uiso H962 H 0.2948 0.3565 0.3134 0.0491 1.0000 Uiso H963 H 0.3758 0.3229 0.2873 0.0491 1.0000 Uiso 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 Fe1 0.0331(2) 0.0416(3) 0.0390(3) 0.0048(2) 0.00439(19) 0.0104(2) C1 0.0269(15) 0.0302(17) 0.0297(16) -0.0026(12) 0.0004(12) 0.0016(12) C2 0.0257(15) 0.0300(17) 0.0335(17) -0.0048(13) -0.0005(12) -0.0002(13) C3 0.0261(16) 0.0393(19) 0.049(2) -0.0008(15) 0.0058(14) -0.0014(14) C4 0.0275(16) 0.0385(19) 0.054(2) 0.0030(16) -0.0031(15) 0.0056(14) C5 0.0337(17) 0.0297(17) 0.0408(18) 0.0032(14) -0.0037(14) 0.0037(13) C6 0.0310(16) 0.0335(17) 0.0270(15) -0.0057(13) 0.0002(12) 0.0007(13) C7 0.0192(14) 0.0322(17) 0.0474(19) 0.0039(15) 0.0035(13) -0.0039(12) C8 0.0244(15) 0.049(2) 0.0428(19) 0.0077(16) 0.0029(14) -0.0067(14) C9 0.040(2) 0.067(3) 0.056(2) 0.032(2) -0.0042(17) -0.0134(19) C10 0.036(2) 0.041(2) 0.103(4) 0.033(2) -0.013(2) -0.0123(17) C11 0.0356(19) 0.031(2) 0.097(4) 0.006(2) -0.007(2) -0.0039(15) C12 0.0294(17) 0.0316(18) 0.060(2) -0.0004(16) 0.0023(15) -0.0018(14) C13 0.048(2) 0.062(2) 0.0373(19) -0.0051(18) 0.0070(16) 0.0035(18) C14 0.070(3) 0.059(3) 0.133(5) 0.051(3) -0.033(3) -0.024(2) C15 0.051(2) 0.044(2) 0.069(3) -0.0170(19) 0.0079(19) -0.0004(17) C16 0.0303(15) 0.0251(15) 0.0289(16) 0.0035(12) -0.0010(12) 0.0009(12) C17 0.0313(16) 0.0336(17) 0.0322(17) 0.0017(13) -0.0025(13) 0.0036(13) C18 0.0431(19) 0.044(2) 0.0279(17) 0.0053(14) 0.0076(14) 0.0044(15) C19 0.0410(18) 0.0367(19) 0.0408(19) 0.0088(15) 0.0041(15) -0.0036(15) C20 0.0382(17) 0.0302(17) 0.0355(17) 0.0018(13) -0.0009(14) -0.0044(14) C21 0.0343(16) 0.0311(17) 0.0276(16) 0.0059(13) 0.0006(13) 0.0006(13) C22 0.0424(19) 0.050(2) 0.0381(19) -0.0129(16) -0.0004(15) 0.0023(16) C23 0.049(2) 0.062(3) 0.057(2) 0.005(2) 0.0154(19) -0.0119(19) C24 0.0427(19) 0.042(2) 0.0337(17) -0.0081(15) 0.0013(14) -0.0069(15) C25 0.0294(15) 0.0338(17) 0.0281(16) 0.0046(13) 0.0020(12) 0.0019(13) C26 0.0317(16) 0.0328(17) 0.0302(16) 0.0070(13) 0.0023(13) 0.0015(13) C27 0.0252(15) 0.0436(19) 0.0359(17) 0.0046(15) -0.0009(13) 0.0024(14) C28 0.0271(16) 0.048(2) 0.0422(19) 0.0105(16) 0.0051(14) 0.0061(14) C29 0.0357(17) 0.0397(19) 0.0370(18) 0.0062(15) 0.0095(14) 0.0092(14) C30 0.0309(16) 0.0338(17) 0.0294(16) 0.0080(13) 0.0058(13) 0.0024(13) C31 0.0236(14) 0.0414(19) 0.0315(16) -0.0022(14) -0.0049(12) -0.0001(14) C32 0.0299(16) 0.0397(18) 0.0333(17) -0.0021(14) -0.0030(13) 0.0012(14) C33 0.0298(16) 0.049(2) 0.0362(17) -0.0048(15) -0.0020(13) 0.0041(15) C34 0.0325(18) 0.049(2) 0.043(2) -0.0085(16) -0.0094(15) 0.0100(15) C35 0.0364(18) 0.0355(19) 0.057(2) -0.0052(17) -0.0141(16) 0.0084(15) C36 0.0324(17) 0.0372(19) 0.0439(19) 0.0024(15) -0.0106(14) 0.0018(14) C37 0.0419(19) 0.043(2) 0.0353(18) 0.0031(15) 0.0058(15) -0.0017(15) C38 0.054(2) 0.065(3) 0.051(2) -0.020(2) -0.0112(18) 0.019(2) C39 0.050(2) 0.043(2) 0.053(2) 0.0094(17) -0.0047(17) -0.0024(17) C40 0.0364(17) 0.0316(17) 0.0299(16) -0.0017(13) 0.0070(13) 0.0098(14) C41 0.0411(19) 0.0411(19) 0.0330(17) 0.0058(14) 0.0096(14) 0.0126(15) C42 0.054(2) 0.056(2) 0.0272(17) 0.0000(16) 0.0023(15) 0.0193(19) C43 0.045(2) 0.058(2) 0.0358(19) -0.0158(17) -0.0013(15) 0.0185(18) C44 0.045(2) 0.041(2) 0.048(2) -0.0148(17) 0.0033(16) 0.0046(16) C45 0.0413(18) 0.0374(19) 0.0345(17) -0.0044(14) 0.0069(14) 0.0100(15) C46 0.050(2) 0.056(2) 0.049(2) 0.0204(18) 0.0053(17) 0.0071(18) C47 0.072(3) 0.073(3) 0.056(3) -0.026(2) -0.017(2) 0.019(2) C48 0.060(2) 0.039(2) 0.044(2) 0.0053(16) 0.0047(17) -0.0037(17) Fe2 0.0334(2) 0.0393(3) 0.0424(3) -0.0020(2) 0.0120(2) 0.0060(2) C49 0.0291(15) 0.0289(16) 0.0324(16) -0.0032(13) 0.0015(12) 0.0016(13) C50 0.0266(15) 0.0367(18) 0.0311(16) -0.0053(13) 0.0032(12) 0.0000(13) C51 0.0340(18) 0.047(2) 0.042(2) -0.0004(16) -0.0030(15) 0.0125(15) C52 0.0344(18) 0.056(2) 0.045(2) -0.0014(17) 0.0110(15) 0.0148(16) C53 0.0327(17) 0.053(2) 0.0362(18) -0.0020(16) 0.0119(14) 0.0056(16) C54 0.0296(16) 0.0366(18) 0.0321(17) -0.0029(13) 0.0017(13) 0.0020(13) C55 0.0247(15) 0.0369(17) 0.0321(16) 0.0026(13) -0.0012(12) 0.0059(13) C56 0.0316(16) 0.0391(19) 0.0346(18) 0.0009(14) -0.0015(13) 0.0020(14) C57 0.0370(19) 0.047(2) 0.044(2) 0.0079(16) 0.0001(15) -0.0028(15) C58 0.042(2) 0.056(2) 0.0351(19) 0.0077(16) 0.0041(15) 0.0079(17) C59 0.047(2) 0.050(2) 0.0325(18) -0.0075(15) 0.0019(15) 0.0066(17) C60 0.0358(17) 0.0370(19) 0.0356(18) -0.0045(14) -0.0015(14) 0.0027(14) C61 0.043(2) 0.048(2) 0.046(2) -0.0079(17) -0.0026(16) -0.0093(17) C62 0.068(3) 0.084(3) 0.040(2) 0.008(2) 0.0135(19) 0.003(2) C63 0.054(2) 0.051(2) 0.047(2) -0.0163(17) 0.0066(17) -0.0121(18) C64 0.0280(15) 0.0370(17) 0.0274(15) -0.0039(13) 0.0075(12) 0.0021(13) C65 0.0294(16) 0.0412(19) 0.0290(16) -0.0045(14) 0.0052(13) 0.0013(14) C66 0.0345(17) 0.0384(18) 0.0342(17) -0.0019(14) 0.0055(13) 0.0037(14) C67 0.0287(16) 0.047(2) 0.0287(16) -0.0004(14) 0.0059(12) 0.0042(14) C68 0.0268(16) 0.053(2) 0.0300(17) -0.0048(15) 0.0027(13) -0.0031(15) C69 0.0302(15) 0.0406(18) 0.0323(16) -0.0040(15) 0.0064(12) -0.0013(15) C70 0.048(2) 0.042(2) 0.043(2) -0.0076(16) -0.0053(16) 0.0035(16) C71 0.0417(19) 0.056(2) 0.0371(19) 0.0032(16) 0.0027(15) 0.0092(17) C72 0.042(2) 0.046(2) 0.046(2) -0.0023(16) 0.0044(16) -0.0085(16) C73 0.0289(15) 0.0334(17) 0.0281(16) 0.0030(13) 0.0032(12) 0.0028(13) C74 0.0289(15) 0.0323(17) 0.0273(15) 0.0038(12) 0.0031(12) 0.0016(12) C75 0.0259(15) 0.0390(18) 0.0358(17) 0.0020(14) 0.0040(13) 0.0018(14) C76 0.0315(17) 0.0383(19) 0.0392(18) 0.0031(14) 0.0103(14) 0.0078(14) C77 0.0384(18) 0.0343(18) 0.0319(17) -0.0019(14) 0.0098(13) 0.0044(14) C78 0.0339(16) 0.0315(17) 0.0276(15) 0.0036(13) 0.0061(12) 0.0010(13) C79 0.0196(14) 0.0350(17) 0.0334(17) -0.0009(13) 0.0005(12) 0.0023(13) C80 0.0277(16) 0.0377(18) 0.0334(17) 0.0001(14) -0.0007(13) 0.0044(13) C81 0.0353(17) 0.0330(18) 0.0379(18) 0.0023(14) -0.0012(14) 0.0070(14) C82 0.0275(16) 0.0389(19) 0.0391(18) -0.0055(15) 0.0000(13) 0.0093(14) C83 0.0323(17) 0.046(2) 0.0299(16) -0.0023(14) 0.0040(13) 0.0036(14) C84 0.0273(16) 0.0384(18) 0.0317(17) 0.0012(14) 0.0011(13) 0.0011(13) C85 0.055(2) 0.0378(19) 0.0343(18) 0.0056(15) 0.0017(16) 0.0010(16) C86 0.059(2) 0.040(2) 0.047(2) -0.0055(16) 0.0068(18) 0.0082(17) C87 0.052(2) 0.045(2) 0.0289(17) 0.0035(15) 0.0032(15) -0.0027(16) C88 0.0298(16) 0.0294(16) 0.0312(16) -0.0055(13) 0.0076(12) 0.0010(13) C89 0.0375(18) 0.0392(19) 0.0331(17) -0.0026(14) 0.0043(14) 0.0010(15) C90 0.0381(18) 0.0375(19) 0.0397(18) -0.0017(15) 0.0085(15) -0.0065(15) C91 0.0334(17) 0.0384(19) 0.047(2) -0.0107(15) 0.0034(15) -0.0017(14) C92 0.0388(18) 0.0367(19) 0.0354(18) -0.0042(14) -0.0008(14) 0.0048(14) C93 0.0350(17) 0.0314(17) 0.0339(17) -0.0051(13) 0.0042(13) 0.0039(14) C94 0.043(2) 0.053(2) 0.0365(19) 0.0063(16) 0.0056(15) -0.0065(16) C95 0.043(2) 0.054(2) 0.058(2) -0.0085(19) -0.0014(17) -0.0123(18) C96 0.0423(19) 0.043(2) 0.0373(18) 0.0034(15) 0.0031(15) -0.0003(16) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 . C1 . 2.042(3) yes Fe1 . C25 . 2.040(3) yes C1 . C2 . 1.408(4) yes C1 . C6 . 1.404(4) yes C2 . C3 . 1.398(4) yes C2 . C7 . 1.497(4) yes C3 . C4 . 1.385(5) yes C3 . H31 . 1.000 no C4 . C5 . 1.380(5) yes C4 . H41 . 1.000 no C5 . C6 . 1.403(4) yes C5 . H51 . 1.000 no C6 . C16 . 1.495(4) yes C7 . C8 . 1.410(5) yes C7 . C12 . 1.413(5) yes C8 . C9 . 1.397(5) yes C8 . C13 . 1.500(5) yes C9 . C10 . 1.376(6) yes C9 . H91 . 1.000 no C10 . C11 . 1.385(6) yes C10 . C14 . 1.515(6) yes C11 . C12 . 1.395(5) yes C11 . H111 . 1.000 no C12 . C15 . 1.503(6) yes C13 . H131 . 1.000 no C13 . H132 . 1.000 no C13 . H133 . 1.000 no C14 . H141 . 1.000 no C14 . H142 . 1.000 no C14 . H143 . 1.000 no C15 . H151 . 1.000 no C15 . H152 . 1.000 no C15 . H153 . 1.000 no C16 . C17 . 1.404(4) yes C16 . C21 . 1.403(4) yes C17 . C18 . 1.394(5) yes C17 . C22 . 1.509(5) yes C18 . C19 . 1.389(5) yes C18 . H181 . 1.000 no C19 . C20 . 1.380(5) yes C19 . C23 . 1.507(5) yes C20 . C21 . 1.400(4) yes C20 . H201 . 1.000 no C21 . C24 . 1.505(4) yes C22 . H221 . 1.000 no C22 . H222 . 1.000 no C22 . H223 . 1.000 no C23 . H231 . 1.000 no C23 . H232 . 1.000 no C23 . H233 . 1.000 no C24 . H241 . 1.000 no C24 . H242 . 1.000 no C24 . H243 . 1.000 no C25 . C26 . 1.412(4) yes C25 . C30 . 1.409(4) yes C26 . C27 . 1.398(4) yes C26 . C31 . 1.501(4) yes C27 . C28 . 1.380(5) yes C27 . H271 . 1.000 no C28 . C29 . 1.384(5) yes C28 . H281 . 1.000 no C29 . C30 . 1.400(4) yes C29 . H291 . 1.000 no C30 . C40 . 1.500(4) yes C31 . C32 . 1.413(4) yes C31 . C36 . 1.406(5) yes C32 . C33 . 1.388(5) yes C32 . C37 . 1.505(5) yes C33 . C34 . 1.393(5) yes C33 . H331 . 1.000 no C34 . C35 . 1.381(5) yes C34 . C38 . 1.512(5) yes C35 . C36 . 1.399(5) yes C35 . H351 . 1.000 no C36 . C39 . 1.509(5) yes C37 . H371 . 1.000 no C37 . H372 . 1.000 no C37 . H373 . 1.000 no C38 . H381 . 1.000 no C38 . H382 . 1.000 no C38 . H383 . 1.000 no C39 . H391 . 1.000 no C39 . H392 . 1.000 no C39 . H393 . 1.000 no C40 . C41 . 1.410(4) yes C40 . C45 . 1.398(5) yes C41 . C42 . 1.387(5) yes C41 . C46 . 1.507(5) yes C42 . C43 . 1.388(6) yes C42 . H421 . 1.000 no C43 . C44 . 1.387(5) yes C43 . C47 . 1.506(5) yes C44 . C45 . 1.392(5) yes C44 . H441 . 1.000 no C45 . C48 . 1.514(5) yes C46 . H461 . 1.000 no C46 . H462 . 1.000 no C46 . H463 . 1.000 no C47 . H471 . 1.000 no C47 . H472 . 1.000 no C47 . H473 . 1.000 no C48 . H481 . 1.000 no C48 . H482 . 1.000 no C48 . H483 . 1.000 no Fe2 . C49 . 2.037(3) yes Fe2 . C73 . 2.040(3) yes C49 . C50 . 1.409(4) yes C49 . C54 . 1.408(4) yes C50 . C51 . 1.392(4) yes C50 . C55 . 1.499(4) yes C51 . C52 . 1.388(5) yes C51 . H511 . 1.000 no C52 . C53 . 1.383(5) yes C52 . H521 . 1.000 no C53 . C54 . 1.394(4) yes C53 . H531 . 1.000 no C54 . C64 . 1.499(4) yes C55 . C56 . 1.403(4) yes C55 . C60 . 1.412(4) yes C56 . C57 . 1.387(5) yes C56 . C61 . 1.519(5) yes C57 . C58 . 1.394(5) yes C57 . H571 . 1.000 no C58 . C59 . 1.380(5) yes C58 . C62 . 1.513(5) yes C59 . C60 . 1.391(5) yes C59 . H591 . 1.000 no C60 . C63 . 1.508(5) yes C61 . H611 . 1.000 no C61 . H612 . 1.000 no C61 . H613 . 1.000 no C62 . H621 . 1.000 no C62 . H622 . 1.000 no C62 . H623 . 1.000 no C63 . H631 . 1.000 no C63 . H632 . 1.000 no C63 . H633 . 1.000 no C64 . C65 . 1.397(5) yes C64 . C69 . 1.407(4) yes C65 . C66 . 1.389(4) yes C65 . C70 . 1.516(5) yes C66 . C67 . 1.390(5) yes C66 . H661 . 1.000 no C67 . C68 . 1.394(5) yes C67 . C71 . 1.506(5) yes C68 . C69 . 1.391(5) yes C68 . H681 . 1.000 no C69 . C72 . 1.513(5) yes C70 . H701 . 1.000 no C70 . H702 . 1.000 no C70 . H703 . 1.000 no C71 . H711 . 1.000 no C71 . H712 . 1.000 no C71 . H713 . 1.000 no C72 . H721 . 1.000 no C72 . H722 . 1.000 no C72 . H723 . 1.000 no C73 . C74 . 1.406(4) yes C73 . C78 . 1.404(4) yes C74 . C75 . 1.395(4) yes C74 . C79 . 1.499(4) yes C75 . C76 . 1.388(5) yes C75 . H751 . 1.000 no C76 . C77 . 1.383(5) yes C76 . H761 . 1.000 no C77 . C78 . 1.399(4) yes C77 . H771 . 1.000 no C78 . C88 . 1.497(4) yes C79 . C80 . 1.415(4) yes C79 . C84 . 1.401(4) yes C80 . C81 . 1.389(4) yes C80 . C85 . 1.499(5) yes C81 . C82 . 1.387(5) yes C81 . H811 . 1.000 no C82 . C83 . 1.381(5) yes C82 . C86 . 1.512(5) yes C83 . C84 . 1.396(5) yes C83 . H831 . 1.000 no C84 . C87 . 1.511(5) yes C85 . H851 . 1.000 no C85 . H852 . 1.000 no C85 . H853 . 1.000 no C86 . H861 . 1.000 no C86 . H862 . 1.000 no C86 . H863 . 1.000 no C87 . H871 . 1.000 no C87 . H872 . 1.000 no C87 . H873 . 1.000 no C88 . C89 . 1.406(4) yes C88 . C93 . 1.405(4) yes C89 . C90 . 1.392(5) yes C89 . C94 . 1.516(5) yes C90 . C91 . 1.391(5) yes C90 . H901 . 1.000 no C91 . C92 . 1.386(5) yes C91 . C95 . 1.507(5) yes C92 . C93 . 1.395(5) yes C92 . H921 . 1.000 no C93 . C96 . 1.509(5) yes C94 . H941 . 1.000 no C94 . H942 . 1.000 no C94 . H943 . 1.000 no C95 . H951 . 1.000 no C95 . H952 . 1.000 no C95 . H953 . 1.000 no C96 . H961 . 1.000 no C96 . H962 . 1.000 no C96 . H963 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 . Fe1 . C25 . 164.44(12) yes Fe1 . C1 . C2 . 106.7(2) yes Fe1 . C1 . C6 . 136.1(2) yes C2 . C1 . C6 . 117.1(3) yes C1 . C2 . C3 . 122.4(3) yes C1 . C2 . C7 . 115.8(3) yes C3 . C2 . C7 . 121.8(3) yes C2 . C3 . C4 . 118.9(3) yes C2 . C3 . H31 . 120.574 no C4 . C3 . H31 . 120.574 no C3 . C4 . C5 . 120.3(3) yes C3 . C4 . H41 . 119.867 no C5 . C4 . H41 . 119.867 no C4 . C5 . C6 . 120.9(3) yes C4 . C5 . H51 . 119.537 no C6 . C5 . H51 . 119.537 no C1 . C6 . C5 . 120.3(3) yes C1 . C6 . C16 . 119.7(3) yes C5 . C6 . C16 . 119.9(3) yes C2 . C7 . C8 . 119.4(3) yes C2 . C7 . C12 . 119.9(3) yes C8 . C7 . C12 . 120.5(3) yes C7 . C8 . C9 . 117.9(3) yes C7 . C8 . C13 . 120.3(3) yes C9 . C8 . C13 . 121.8(3) yes C8 . C9 . C10 . 122.7(4) yes C8 . C9 . H91 . 118.668 no C10 . C9 . H91 . 118.668 no C9 . C10 . C11 . 118.6(3) yes C9 . C10 . C14 . 120.2(5) yes C11 . C10 . C14 . 121.1(5) yes C10 . C11 . C12 . 121.9(4) yes C10 . C11 . H111 . 119.064 no C12 . C11 . H111 . 119.064 no C7 . C12 . C11 . 118.5(4) yes C7 . C12 . C15 . 120.4(3) yes C11 . C12 . C15 . 121.1(3) yes C8 . C13 . H131 . 109.467 no C8 . C13 . H132 . 109.467 no H131 . C13 . H132 . 109.476 no C8 . C13 . H133 . 109.467 no H131 . C13 . H133 . 109.475 no H132 . C13 . H133 . 109.476 no C10 . C14 . H141 . 109.467 no C10 . C14 . H142 . 109.467 no H141 . C14 . H142 . 109.475 no C10 . C14 . H143 . 109.467 no H141 . C14 . H143 . 109.476 no H142 . C14 . H143 . 109.476 no C12 . C15 . H151 . 109.467 no C12 . C15 . H152 . 109.466 no H151 . C15 . H152 . 109.475 no C12 . C15 . H153 . 109.467 no H151 . C15 . H153 . 109.476 no H152 . C15 . H153 . 109.476 no C6 . C16 . C17 . 120.1(3) yes C6 . C16 . C21 . 120.6(3) yes C17 . C16 . C21 . 119.4(3) yes C16 . C17 . C18 . 119.2(3) yes C16 . C17 . C22 . 120.4(3) yes C18 . C17 . C22 . 120.4(3) yes C17 . C18 . C19 . 122.1(3) yes C17 . C18 . H181 . 118.941 no C19 . C18 . H181 . 118.941 no C18 . C19 . C20 . 118.1(3) yes C18 . C19 . C23 . 120.9(3) yes C20 . C19 . C23 . 121.0(3) yes C19 . C20 . C21 . 121.8(3) yes C19 . C20 . H201 . 119.085 no C21 . C20 . H201 . 119.085 no C16 . C21 . C20 . 119.4(3) yes C16 . C21 . C24 . 120.5(3) yes C20 . C21 . C24 . 120.1(3) yes C17 . C22 . H221 . 109.467 no C17 . C22 . H222 . 109.467 no H221 . C22 . H222 . 109.476 no C17 . C22 . H223 . 109.467 no H221 . C22 . H223 . 109.475 no H222 . C22 . H223 . 109.476 no C19 . C23 . H231 . 109.467 no C19 . C23 . H232 . 109.466 no H231 . C23 . H232 . 109.475 no C19 . C23 . H233 . 109.467 no H231 . C23 . H233 . 109.476 no H232 . C23 . H233 . 109.476 no C21 . C24 . H241 . 109.467 no C21 . C24 . H242 . 109.467 no H241 . C24 . H242 . 109.476 no C21 . C24 . H243 . 109.467 no H241 . C24 . H243 . 109.476 no H242 . C24 . H243 . 109.476 no Fe1 . C25 . C26 . 111.8(2) yes Fe1 . C25 . C30 . 130.8(2) yes C26 . C25 . C30 . 117.3(3) yes C25 . C26 . C27 . 121.5(3) yes C25 . C26 . C31 . 116.7(3) yes C27 . C26 . C31 . 121.6(3) yes C26 . C27 . C28 . 119.9(3) yes C26 . C27 . H271 . 120.025 no C28 . C27 . H271 . 120.025 no C27 . C28 . C29 . 119.8(3) yes C27 . C28 . H281 . 120.114 no C29 . C28 . H281 . 120.114 no C28 . C29 . C30 . 121.0(3) yes C28 . C29 . H291 . 119.520 no C30 . C29 . H291 . 119.520 no C25 . C30 . C29 . 120.4(3) yes C25 . C30 . C40 . 119.7(3) yes C29 . C30 . C40 . 119.8(3) yes C26 . C31 . C32 . 118.4(3) yes C26 . C31 . C36 . 121.8(3) yes C32 . C31 . C36 . 119.8(3) yes C31 . C32 . C33 . 119.0(3) yes C31 . C32 . C37 . 120.8(3) yes C33 . C32 . C37 . 120.2(3) yes C32 . C33 . C34 . 122.2(3) yes C32 . C33 . H331 . 118.877 no C34 . C33 . H331 . 118.876 no C33 . C34 . C35 . 117.8(3) yes C33 . C34 . C38 . 120.2(3) yes C35 . C34 . C38 . 121.9(3) yes C34 . C35 . C36 . 122.5(3) yes C34 . C35 . H351 . 118.762 no C36 . C35 . H351 . 118.762 no C31 . C36 . C35 . 118.7(3) yes C31 . C36 . C39 . 120.3(3) yes C35 . C36 . C39 . 121.0(3) yes C32 . C37 . H371 . 109.467 no C32 . C37 . H372 . 109.467 no H371 . C37 . H372 . 109.476 no C32 . C37 . H373 . 109.467 no H371 . C37 . H373 . 109.476 no H372 . C37 . H373 . 109.476 no C34 . C38 . H381 . 109.467 no C34 . C38 . H382 . 109.467 no H381 . C38 . H382 . 109.475 no C34 . C38 . H383 . 109.467 no H381 . C38 . H383 . 109.476 no H382 . C38 . H383 . 109.476 no C36 . C39 . H391 . 109.467 no C36 . C39 . H392 . 109.467 no H391 . C39 . H392 . 109.476 no C36 . C39 . H393 . 109.467 no H391 . C39 . H393 . 109.476 no H392 . C39 . H393 . 109.476 no C30 . C40 . C41 . 120.1(3) yes C30 . C40 . C45 . 120.2(3) yes C41 . C40 . C45 . 119.7(3) yes C40 . C41 . C42 . 118.8(3) yes C40 . C41 . C46 . 120.2(3) yes C42 . C41 . C46 . 121.0(3) yes C41 . C42 . C43 . 122.6(3) yes C41 . C42 . H421 . 118.707 no C43 . C42 . H421 . 118.707 no C42 . C43 . C44 . 117.5(3) yes C42 . C43 . C47 . 121.6(4) yes C44 . C43 . C47 . 120.9(4) yes C43 . C44 . C45 . 122.3(3) yes C43 . C44 . H441 . 118.837 no C45 . C44 . H441 . 118.837 no C40 . C45 . C44 . 119.1(3) yes C40 . C45 . C48 . 120.3(3) yes C44 . C45 . C48 . 120.6(3) yes C41 . C46 . H461 . 109.467 no C41 . C46 . H462 . 109.467 no H461 . C46 . H462 . 109.476 no C41 . C46 . H463 . 109.467 no H461 . C46 . H463 . 109.475 no H462 . C46 . H463 . 109.476 no C43 . C47 . H471 . 109.467 no C43 . C47 . H472 . 109.467 no H471 . C47 . H472 . 109.476 no C43 . C47 . H473 . 109.467 no H471 . C47 . H473 . 109.475 no H472 . C47 . H473 . 109.476 no C45 . C48 . H481 . 109.467 no C45 . C48 . H482 . 109.466 no H481 . C48 . H482 . 109.476 no C45 . C48 . H483 . 109.467 no H481 . C48 . H483 . 109.476 no H482 . C48 . H483 . 109.476 no C49 . Fe2 . C73 . 171.06(12) yes Fe2 . C49 . C50 . 107.2(2) yes Fe2 . C49 . C54 . 135.5(2) yes C50 . C49 . C54 . 117.2(3) yes C49 . C50 . C51 . 121.9(3) yes C49 . C50 . C55 . 116.5(3) yes C51 . C50 . C55 . 121.5(3) yes C50 . C51 . C52 . 119.6(3) yes C50 . C51 . H511 . 120.182 no C52 . C51 . H511 . 120.182 no C51 . C52 . C53 . 119.6(3) yes C51 . C52 . H521 . 120.191 no C53 . C52 . H521 . 120.191 no C52 . C53 . C54 . 121.1(3) yes C52 . C53 . H531 . 119.435 no C54 . C53 . H531 . 119.435 no C49 . C54 . C53 . 120.5(3) yes C49 . C54 . C64 . 120.6(3) yes C53 . C54 . C64 . 118.9(3) yes C50 . C55 . C56 . 120.5(3) yes C50 . C55 . C60 . 119.9(3) yes C56 . C55 . C60 . 119.6(3) yes C55 . C56 . C57 . 119.3(3) yes C55 . C56 . C61 . 120.2(3) yes C57 . C56 . C61 . 120.5(3) yes C56 . C57 . C58 . 121.9(3) yes C56 . C57 . H571 . 119.070 no C58 . C57 . H571 . 119.070 no C57 . C58 . C59 . 118.1(3) yes C57 . C58 . C62 . 120.4(4) yes C59 . C58 . C62 . 121.5(3) yes C58 . C59 . C60 . 122.2(3) yes C58 . C59 . H591 . 118.888 no C60 . C59 . H591 . 118.888 no C55 . C60 . C59 . 118.9(3) yes C55 . C60 . C63 . 121.1(3) yes C59 . C60 . C63 . 120.0(3) yes C56 . C61 . H611 . 109.467 no C56 . C61 . H612 . 109.467 no H611 . C61 . H612 . 109.475 no C56 . C61 . H613 . 109.467 no H611 . C61 . H613 . 109.476 no H612 . C61 . H613 . 109.476 no C58 . C62 . H621 . 109.467 no C58 . C62 . H622 . 109.467 no H621 . C62 . H622 . 109.476 no C58 . C62 . H623 . 109.467 no H621 . C62 . H623 . 109.476 no H622 . C62 . H623 . 109.476 no C60 . C63 . H631 . 109.467 no C60 . C63 . H632 . 109.467 no H631 . C63 . H632 . 109.476 no C60 . C63 . H633 . 109.467 no H631 . C63 . H633 . 109.475 no H632 . C63 . H633 . 109.476 no C54 . C64 . C65 . 120.3(3) yes C54 . C64 . C69 . 119.7(3) yes C65 . C64 . C69 . 120.0(3) yes C64 . C65 . C66 . 119.2(3) yes C64 . C65 . C70 . 120.8(3) yes C66 . C65 . C70 . 120.0(3) yes C65 . C66 . C67 . 122.2(3) yes C65 . C66 . H661 . 118.900 no C67 . C66 . H661 . 118.900 no C66 . C67 . C68 . 117.7(3) yes C66 . C67 . C71 . 121.6(3) yes C68 . C67 . C71 . 120.7(3) yes C67 . C68 . C69 . 122.0(3) yes C67 . C68 . H681 . 119.020 no C69 . C68 . H681 . 119.020 no C64 . C69 . C68 . 119.0(3) yes C64 . C69 . C72 . 120.7(3) yes C68 . C69 . C72 . 120.3(3) yes C65 . C70 . H701 . 109.467 no C65 . C70 . H702 . 109.467 no H701 . C70 . H702 . 109.475 no C65 . C70 . H703 . 109.467 no H701 . C70 . H703 . 109.476 no H702 . C70 . H703 . 109.476 no C67 . C71 . H711 . 109.466 no C67 . C71 . H712 . 109.467 no H711 . C71 . H712 . 109.475 no C67 . C71 . H713 . 109.467 no H711 . C71 . H713 . 109.475 no H712 . C71 . H713 . 109.477 no C69 . C72 . H721 . 109.467 no C69 . C72 . H722 . 109.466 no H721 . C72 . H722 . 109.476 no C69 . C72 . H723 . 109.466 no H721 . C72 . H723 . 109.476 no H722 . C72 . H723 . 109.476 no Fe2 . C73 . C74 . 114.5(2) yes Fe2 . C73 . C78 . 128.0(2) yes C74 . C73 . C78 . 117.4(3) yes C73 . C74 . C75 . 121.8(3) yes C73 . C74 . C79 . 118.0(3) yes C75 . C74 . C79 . 120.2(3) yes C74 . C75 . C76 . 119.7(3) yes C74 . C75 . H751 . 120.135 no C76 . C75 . H751 . 120.135 no C75 . C76 . C77 . 119.6(3) yes C75 . C76 . H761 . 120.188 no C77 . C76 . H761 . 120.188 no C76 . C77 . C78 . 120.9(3) yes C76 . C77 . H771 . 119.560 no C78 . C77 . H771 . 119.560 no C73 . C78 . C77 . 120.6(3) yes C73 . C78 . C88 . 120.0(3) yes C77 . C78 . C88 . 119.4(3) yes C74 . C79 . C80 . 120.3(3) yes C74 . C79 . C84 . 119.6(3) yes C80 . C79 . C84 . 120.0(3) yes C79 . C80 . C81 . 118.6(3) yes C79 . C80 . C85 . 120.4(3) yes C81 . C80 . C85 . 121.0(3) yes C80 . C81 . C82 . 122.4(3) yes C80 . C81 . H811 . 118.819 no C82 . C81 . H811 . 118.819 no C81 . C82 . C83 . 118.0(3) yes C81 . C82 . C86 . 121.3(3) yes C83 . C82 . C86 . 120.7(3) yes C82 . C83 . C84 . 122.4(3) yes C82 . C83 . H831 . 118.779 no C84 . C83 . H831 . 118.779 no C79 . C84 . C83 . 118.6(3) yes C79 . C84 . C87 . 121.1(3) yes C83 . C84 . C87 . 120.2(3) yes C80 . C85 . H851 . 109.467 no C80 . C85 . H852 . 109.466 no H851 . C85 . H852 . 109.475 no C80 . C85 . H853 . 109.467 no H851 . C85 . H853 . 109.476 no H852 . C85 . H853 . 109.477 no C82 . C86 . H861 . 109.467 no C82 . C86 . H862 . 109.467 no H861 . C86 . H862 . 109.476 no C82 . C86 . H863 . 109.467 no H861 . C86 . H863 . 109.476 no H862 . C86 . H863 . 109.476 no C84 . C87 . H871 . 109.467 no C84 . C87 . H872 . 109.467 no H871 . C87 . H872 . 109.476 no C84 . C87 . H873 . 109.467 no H871 . C87 . H873 . 109.476 no H872 . C87 . H873 . 109.476 no C78 . C88 . C89 . 120.0(3) yes C78 . C88 . C93 . 120.4(3) yes C89 . C88 . C93 . 119.6(3) yes C88 . C89 . C90 . 119.6(3) yes C88 . C89 . C94 . 120.9(3) yes C90 . C89 . C94 . 119.5(3) yes C89 . C90 . C91 . 121.6(3) yes C89 . C90 . H901 . 119.220 no C91 . C90 . H901 . 119.220 no C90 . C91 . C92 . 118.1(3) yes C90 . C91 . C95 . 120.7(3) yes C92 . C91 . C95 . 121.2(3) yes C91 . C92 . C93 . 122.3(3) yes C91 . C92 . H921 . 118.866 no C93 . C92 . H921 . 118.866 no C88 . C93 . C92 . 118.9(3) yes C88 . C93 . C96 . 121.3(3) yes C92 . C93 . C96 . 119.9(3) yes C89 . C94 . H941 . 109.467 no C89 . C94 . H942 . 109.467 no H941 . C94 . H942 . 109.475 no C89 . C94 . H943 . 109.467 no H941 . C94 . H943 . 109.476 no H942 . C94 . H943 . 109.476 no C91 . C95 . H951 . 109.467 no C91 . C95 . H952 . 109.467 no H951 . C95 . H952 . 109.476 no C91 . C95 . H953 . 109.467 no H951 . C95 . H953 . 109.476 no H952 . C95 . H953 . 109.476 no C93 . C96 . H961 . 109.467 no C93 . C96 . H962 . 109.467 no H961 . C96 . H962 . 109.476 no C93 . C96 . H963 . 109.467 no H961 . C96 . H963 . 109.476 no H962 . C96 . H963 . 109.476 no # Attachment 'Complex_3_arc1417.cif' data_arc1417 _database_code_depnum_ccdc_archive 'CCDC 627381' #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _exptl_crystal_thermal_history ; The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. ; _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_special_details ; All hydrogen atoms were positioned geometrically. The preferred orientations of the methyl substituents were identified by examination of a difference Fourier map. This suggested that the ortho methyl groups adopted an orientation with one CH bond trans with respect to the C(phenyl)-C(mesityl) bond and their hydrogen atoms were positioned accordingly. The para methyl groups appeared to be disordered: their hydrogen atoms were placed at positions corresponding to the most readily apparent orientations. ; #============================================================= _cell_length_a 10.4123(2) _cell_angle_alpha 90 _cell_length_b 38.5032(6) _cell_angle_beta 92.4695(6) _cell_length_c 19.1871(3) _cell_angle_gamma 90 _cell_volume 7685.1(2) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'Co ' 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692 1.0118 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 8 _chemical_formula_sum ' C48 H50 Co ' _chemical_formula_moiety ' C48 H50 Co ' _chemical_compound_source ; ? ; _chemical_formula_weight 685.86 _cell_measurement_reflns_used 55484 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' dark purple ' _exptl_crystal_size_min 0.03 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_max 0.26 _exptl_crystal_density_diffrn 1.185 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 2920 _exptl_absorpt_coefficient_mu 0.478 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_T_max 0.99 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 55484 _reflns_number_total 17289 #17550 unique reflections including absences _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_theta_min 5.117 _diffrn_reflns_theta_max 27.501 _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.501 _diffrn_measured_fraction_theta_full 0.984 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_k_max 49 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _reflns_limit_h_min -13 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 49 _reflns_limit_l_min 0 _reflns_limit_l_max 24 _refine_diff_density_min -0.32 _refine_diff_density_max 0.31 _refine_ls_number_reflns 9572 _refine_ls_number_restraints 0 _refine_ls_number_parameters 883 #_refine_ls_R_factor_ref 0.0452 _refine_ls_wR_factor_ref 0.0510 _refine_ls_goodness_of_fit_ref 1.1009 #_reflns_number_all 17289 _refine_ls_R_factor_all 0.0950 _refine_ls_wR_factor_all 0.0831 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 9572 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_gt 0.0510 _refine_ls_shift/su_max 0.004109 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.765 0.298 0.471 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type Co1 Co 0.72736(3) 0.375977(10) 0.04155(2) 0.0410 1.0000 Uani C1 C 0.8731(2) 0.34408(7) 0.06858(13) 0.0338 1.0000 Uani C2 C 0.9850(2) 0.35929(7) 0.04362(14) 0.0343 1.0000 Uani C3 C 1.1073(2) 0.34522(7) 0.05653(16) 0.0426 1.0000 Uani C4 C 1.1190(3) 0.31467(8) 0.09470(17) 0.0465 1.0000 Uani C5 C 1.0105(3) 0.29846(7) 0.11851(15) 0.0412 1.0000 Uani C6 C 0.8883(2) 0.31276(7) 0.10594(13) 0.0351 1.0000 Uani C7 C 0.9636(2) 0.39164(7) 0.00127(15) 0.0380 1.0000 Uani C8 C 0.9535(2) 0.38932(8) -0.07179(15) 0.0433 1.0000 Uani C9 C 0.9277(3) 0.41972(10) -0.10954(18) 0.0583 1.0000 Uani C10 C 0.9106(3) 0.45156(9) -0.0774(2) 0.0636 1.0000 Uani C11 C 0.9203(3) 0.45299(8) -0.0058(2) 0.0580 1.0000 Uani C12 C 0.9460(3) 0.42383(7) 0.03504(17) 0.0457 1.0000 Uani C13 C 0.9682(3) 0.35505(10) -0.10771(16) 0.0546 1.0000 Uani C14 C 0.8809(4) 0.48357(11) -0.1213(3) 0.0920 1.0000 Uani C15 C 0.9614(3) 0.42626(8) 0.11355(19) 0.0569 1.0000 Uani C16 C 0.7732(2) 0.29452(7) 0.13307(13) 0.0344 1.0000 Uani C17 C 0.7243(3) 0.30521(7) 0.19685(14) 0.0376 1.0000 Uani C18 C 0.6147(3) 0.28880(8) 0.22041(15) 0.0442 1.0000 Uani C19 C 0.5533(3) 0.26220(8) 0.18302(15) 0.0438 1.0000 Uani C20 C 0.6050(3) 0.25167(7) 0.12129(14) 0.0396 1.0000 Uani C21 C 0.7137(2) 0.26759(7) 0.09560(13) 0.0364 1.0000 Uani C22 C 0.7899(3) 0.33332(8) 0.23977(16) 0.0490 1.0000 Uani C23 C 0.4344(3) 0.24503(10) 0.20942(18) 0.0607 1.0000 Uani C24 C 0.7644(3) 0.25565(8) 0.02697(15) 0.0444 1.0000 Uani C25 C 0.5629(2) 0.40282(7) 0.04172(13) 0.0344 1.0000 Uani C26 C 0.4822(2) 0.39386(7) -0.01646(14) 0.0357 1.0000 Uani C27 C 0.3564(2) 0.40638(8) -0.02482(14) 0.0400 1.0000 Uani C28 C 0.3090(2) 0.42848(8) 0.02477(15) 0.0436 1.0000 Uani C29 C 0.3870(3) 0.43860(8) 0.08125(15) 0.0415 1.0000 Uani C30 C 0.5131(2) 0.42623(7) 0.09022(14) 0.0372 1.0000 Uani C31 C 0.5413(2) 0.37239(7) -0.07181(13) 0.0360 1.0000 Uani C32 C 0.5918(2) 0.38943(7) -0.13001(14) 0.0384 1.0000 Uani C33 C 0.6489(2) 0.36971(8) -0.18089(15) 0.0435 1.0000 Uani C34 C 0.6588(3) 0.33379(8) -0.17664(16) 0.0468 1.0000 Uani C35 C 0.6099(3) 0.31737(8) -0.11895(16) 0.0463 1.0000 Uani C36 C 0.5510(2) 0.33605(8) -0.06642(15) 0.0411 1.0000 Uani C37 C 0.5842(3) 0.42817(8) -0.13665(15) 0.0450 1.0000 Uani C38 C 0.7224(3) 0.31360(10) -0.23330(18) 0.0594 1.0000 Uani C39 C 0.4919(3) 0.31710(8) -0.00649(17) 0.0514 1.0000 Uani C40 C 0.5966(2) 0.43904(7) 0.15045(13) 0.0373 1.0000 Uani C41 C 0.6085(3) 0.41956(8) 0.21208(14) 0.0436 1.0000 Uani C42 C 0.6894(3) 0.43178(9) 0.26662(15) 0.0517 1.0000 Uani C43 C 0.7556(3) 0.46270(9) 0.26202(16) 0.0520 1.0000 Uani C44 C 0.7405(3) 0.48195(8) 0.20132(16) 0.0479 1.0000 Uani C45 C 0.6618(3) 0.47066(7) 0.14516(15) 0.0419 1.0000 Uani C46 C 0.5320(3) 0.38660(9) 0.22017(18) 0.0569 1.0000 Uani C47 C 0.8405(4) 0.47580(11) 0.3225(2) 0.0749 1.0000 Uani C48 C 0.6462(3) 0.49254(8) 0.07950(17) 0.0527 1.0000 Uani Co2 Co 0.23364(3) 0.374657(10) 0.522265(19) 0.0393 1.0000 Uani C49 C 0.0795(2) 0.39153(7) 0.57099(13) 0.0346 1.0000 Uani C50 C 0.0103(2) 0.41388(7) 0.52559(14) 0.0357 1.0000 Uani C51 C -0.1050(3) 0.42921(8) 0.54276(16) 0.0453 1.0000 Uani C52 C -0.1550(3) 0.42210(9) 0.60717(16) 0.0517 1.0000 Uani C53 C -0.0882(3) 0.40027(8) 0.65341(15) 0.0461 1.0000 Uani C54 C 0.0278(2) 0.38487(7) 0.63615(14) 0.0378 1.0000 Uani C55 C 0.0691(2) 0.42085(7) 0.45648(13) 0.0355 1.0000 Uani C56 C 0.1529(3) 0.44923(7) 0.44917(14) 0.0408 1.0000 Uani C57 C 0.2053(3) 0.45508(8) 0.38494(16) 0.0470 1.0000 Uani C58 C 0.1777(3) 0.43398(9) 0.32770(15) 0.0485 1.0000 Uani C59 C 0.0959(3) 0.40590(8) 0.33599(15) 0.0474 1.0000 Uani C60 C 0.0402(3) 0.39903(7) 0.39942(15) 0.0415 1.0000 Uani C61 C 0.1840(3) 0.47313(8) 0.51020(16) 0.0505 1.0000 Uani C62 C 0.2354(4) 0.44096(11) 0.25820(18) 0.0667 1.0000 Uani C63 C -0.0521(3) 0.36907(9) 0.40489(17) 0.0543 1.0000 Uani C64 C 0.0939(2) 0.36138(7) 0.68863(13) 0.0360 1.0000 Uani C65 C 0.0715(2) 0.32558(8) 0.68624(14) 0.0402 1.0000 Uani C66 C 0.1314(3) 0.30444(7) 0.73691(14) 0.0409 1.0000 Uani C67 C 0.2122(2) 0.31782(8) 0.78943(14) 0.0410 1.0000 Uani C68 C 0.2348(2) 0.35337(8) 0.79015(14) 0.0412 1.0000 Uani C69 C 0.1755(2) 0.37556(8) 0.74167(14) 0.0401 1.0000 Uani C70 C -0.0200(3) 0.31004(8) 0.63109(16) 0.0495 1.0000 Uani C71 C 0.2703(3) 0.29490(9) 0.84599(16) 0.0503 1.0000 Uani C72 C 0.1949(3) 0.41435(8) 0.74691(17) 0.0502 1.0000 Uani C73 C 0.3843(2) 0.35167(7) 0.48043(13) 0.0342 1.0000 Uani C74 C 0.5036(2) 0.36623(7) 0.50207(13) 0.0334 1.0000 Uani C75 C 0.6199(2) 0.35260(7) 0.48025(14) 0.0399 1.0000 Uani C76 C 0.6189(2) 0.32373(7) 0.43681(15) 0.0414 1.0000 Uani C77 C 0.5030(3) 0.30886(7) 0.41544(14) 0.0396 1.0000 Uani C78 C 0.3864(2) 0.32245(7) 0.43661(13) 0.0352 1.0000 Uani C79 C 0.5039(2) 0.39656(7) 0.55046(13) 0.0351 1.0000 Uani C80 C 0.5256(2) 0.43047(7) 0.52574(14) 0.0368 1.0000 Uani C81 C 0.5261(3) 0.45806(7) 0.57245(15) 0.0412 1.0000 Uani C82 C 0.5076(2) 0.45314(8) 0.64323(14) 0.0401 1.0000 Uani C83 C 0.4866(3) 0.41967(8) 0.66639(14) 0.0417 1.0000 Uani C84 C 0.4837(2) 0.39124(7) 0.62161(14) 0.0377 1.0000 Uani C85 C 0.5497(3) 0.43679(8) 0.44977(16) 0.0472 1.0000 Uani C86 C 0.5138(3) 0.48320(8) 0.69387(17) 0.0532 1.0000 Uani C87 C 0.4620(3) 0.35494(8) 0.64982(15) 0.0463 1.0000 Uani C88 C 0.2631(2) 0.30519(7) 0.41300(14) 0.0370 1.0000 Uani C89 C 0.1974(3) 0.28399(7) 0.45944(14) 0.0399 1.0000 Uani C90 C 0.0830(3) 0.26812(8) 0.43687(15) 0.0443 1.0000 Uani C91 C 0.0323(3) 0.27231(8) 0.36941(16) 0.0449 1.0000 Uani C92 C 0.0994(3) 0.29304(8) 0.32368(15) 0.0430 1.0000 Uani C93 C 0.2133(3) 0.30969(7) 0.34438(14) 0.0387 1.0000 Uani C94 C 0.2529(3) 0.27655(9) 0.53186(16) 0.0516 1.0000 Uani C95 C -0.0909(3) 0.25426(9) 0.34579(19) 0.0591 1.0000 Uani C96 C 0.2819(3) 0.33211(8) 0.29315(15) 0.0458 1.0000 Uani H31 H 1.1849 0.3569 0.0386 0.0513 1.0000 Uiso H41 H 1.2059 0.3044 0.1050 0.0556 1.0000 Uiso H51 H 1.0197 0.2762 0.1451 0.0493 1.0000 Uiso H91 H 0.9215 0.4185 -0.1616 0.0698 1.0000 Uiso H111 H 0.9084 0.4759 0.0178 0.0693 1.0000 Uiso H131 H 0.9581 0.3584 -0.1593 0.0658 1.0000 Uiso H132 H 1.0554 0.3453 -0.0957 0.0658 1.0000 Uiso H133 H 0.9010 0.3386 -0.0921 0.0658 1.0000 Uiso H141 H 0.8715 0.5041 -0.0901 0.1093 1.0000 Uiso H142 H 0.9526 0.4878 -0.1533 0.1093 1.0000 Uiso H143 H 0.7990 0.4799 -0.1495 0.1093 1.0000 Uiso H151 H 0.9456 0.4507 0.1285 0.0684 1.0000 Uiso H152 H 1.0506 0.4192 0.1289 0.0684 1.0000 Uiso H153 H 0.8980 0.4105 0.1352 0.0684 1.0000 Uiso H181 H 0.5793 0.2964 0.2656 0.0533 1.0000 Uiso H201 H 0.5635 0.2321 0.0944 0.0475 1.0000 Uiso H221 H 0.7417 0.3374 0.2830 0.0588 1.0000 Uiso H222 H 0.7918 0.3553 0.2119 0.0588 1.0000 Uiso H223 H 0.8799 0.3260 0.2529 0.0588 1.0000 Uiso H231 H 0.4041 0.2266 0.1758 0.0734 1.0000 Uiso H232 H 0.3652 0.2628 0.2139 0.0734 1.0000 Uiso H233 H 0.4550 0.2343 0.2560 0.0734 1.0000 Uiso H241 H 0.7097 0.2362 0.0078 0.0533 1.0000 Uiso H242 H 0.7619 0.2754 -0.0068 0.0533 1.0000 Uiso H243 H 0.8550 0.2474 0.0345 0.0533 1.0000 Uiso H271 H 0.3011 0.3994 -0.0664 0.0480 1.0000 Uiso H281 H 0.2184 0.4371 0.0198 0.0525 1.0000 Uiso H291 H 0.3529 0.4550 0.1163 0.0501 1.0000 Uiso H331 H 0.6842 0.3818 -0.2220 0.0522 1.0000 Uiso H351 H 0.6171 0.2915 -0.1148 0.0551 1.0000 Uiso H371 H 0.6244 0.4356 -0.1807 0.0542 1.0000 Uiso H372 H 0.6311 0.4392 -0.0958 0.0542 1.0000 Uiso H373 H 0.4921 0.4356 -0.1379 0.0542 1.0000 Uiso H381 H 0.7210 0.2883 -0.2219 0.0710 1.0000 Uiso H382 H 0.8134 0.3215 -0.2365 0.0710 1.0000 Uiso H383 H 0.6747 0.3177 -0.2790 0.0710 1.0000 Uiso H391 H 0.5080 0.2916 -0.0109 0.0616 1.0000 Uiso H392 H 0.5316 0.3257 0.0387 0.0616 1.0000 Uiso H393 H 0.3972 0.3215 -0.0076 0.0616 1.0000 Uiso H421 H 0.6997 0.4177 0.3103 0.0621 1.0000 Uiso H441 H 0.7871 0.5045 0.1976 0.0575 1.0000 Uiso H461 H 0.5527 0.3763 0.2671 0.0684 1.0000 Uiso H462 H 0.4381 0.3920 0.2156 0.0684 1.0000 Uiso H463 H 0.5546 0.3697 0.1831 0.0684 1.0000 Uiso H471 H 0.8802 0.4984 0.3095 0.0893 1.0000 Uiso H472 H 0.7875 0.4792 0.3642 0.0893 1.0000 Uiso H473 H 0.9098 0.4584 0.3336 0.0893 1.0000 Uiso H481 H 0.6995 0.5141 0.0850 0.0633 1.0000 Uiso H482 H 0.5538 0.4991 0.0716 0.0633 1.0000 Uiso H483 H 0.6751 0.4789 0.0387 0.0633 1.0000 Uiso H511 H -0.1513 0.4452 0.5091 0.0544 1.0000 Uiso H521 H -0.2385 0.4326 0.6201 0.0624 1.0000 Uiso H531 H -0.1237 0.3955 0.7000 0.0557 1.0000 Uiso H571 H 0.2649 0.4752 0.3798 0.0564 1.0000 Uiso H591 H 0.0763 0.3902 0.2954 0.0569 1.0000 Uiso H611 H 0.2445 0.4917 0.4956 0.0605 1.0000 Uiso H612 H 0.1030 0.4841 0.5258 0.0605 1.0000 Uiso H613 H 0.2250 0.4595 0.5495 0.0605 1.0000 Uiso H621 H 0.2043 0.4231 0.2236 0.0805 1.0000 Uiso H622 H 0.2088 0.4646 0.2413 0.0805 1.0000 Uiso H623 H 0.3312 0.4399 0.2637 0.0805 1.0000 Uiso H631 H -0.0601 0.3567 0.3591 0.0653 1.0000 Uiso H632 H -0.1383 0.3781 0.4173 0.0653 1.0000 Uiso H633 H -0.0191 0.3526 0.4418 0.0653 1.0000 Uiso H661 H 0.1155 0.2788 0.7353 0.0493 1.0000 Uiso H681 H 0.2957 0.3633 0.8267 0.0496 1.0000 Uiso H701 H -0.0239 0.2843 0.6375 0.0592 1.0000 Uiso H702 H -0.1077 0.3201 0.6357 0.0592 1.0000 Uiso H703 H 0.0112 0.3154 0.5837 0.0592 1.0000 Uiso H711 H 0.2439 0.2703 0.8370 0.0603 1.0000 Uiso H712 H 0.2394 0.3025 0.8922 0.0603 1.0000 Uiso H713 H 0.3661 0.2967 0.8463 0.0603 1.0000 Uiso H721 H 0.2554 0.4197 0.7874 0.0604 1.0000 Uiso H722 H 0.1104 0.4259 0.7539 0.0604 1.0000 Uiso H723 H 0.2316 0.4231 0.7030 0.0604 1.0000 Uiso H751 H 0.7032 0.3636 0.4959 0.0480 1.0000 Uiso H761 H 0.7015 0.3138 0.4211 0.0501 1.0000 Uiso H771 H 0.5026 0.2880 0.3843 0.0478 1.0000 Uiso H811 H 0.5402 0.4821 0.5547 0.0494 1.0000 Uiso H831 H 0.4731 0.4158 0.7171 0.0501 1.0000 Uiso H851 H 0.5629 0.4622 0.4419 0.0567 1.0000 Uiso H852 H 0.6282 0.4238 0.4367 0.0567 1.0000 Uiso H853 H 0.4740 0.4286 0.4204 0.0567 1.0000 Uiso H861 H 0.5295 0.5052 0.6680 0.0641 1.0000 Uiso H862 H 0.5855 0.4793 0.7294 0.0641 1.0000 Uiso H863 H 0.4306 0.4850 0.7178 0.0641 1.0000 Uiso H871 H 0.4495 0.3562 0.7011 0.0557 1.0000 Uiso H872 H 0.5384 0.3401 0.6410 0.0557 1.0000 Uiso H873 H 0.3838 0.3446 0.6259 0.0557 1.0000 Uiso H901 H 0.0362 0.2533 0.4702 0.0534 1.0000 Uiso H921 H 0.0646 0.2960 0.2746 0.0515 1.0000 Uiso H941 H 0.1929 0.2611 0.5569 0.0621 1.0000 Uiso H942 H 0.2646 0.2989 0.5581 0.0621 1.0000 Uiso H943 H 0.3379 0.2647 0.5286 0.0621 1.0000 Uiso H951 H -0.1125 0.2603 0.2960 0.0709 1.0000 Uiso H952 H -0.1621 0.2620 0.3755 0.0709 1.0000 Uiso H953 H -0.0795 0.2286 0.3503 0.0709 1.0000 Uiso H961 H 0.2324 0.3322 0.2473 0.0551 1.0000 Uiso H962 H 0.2888 0.3564 0.3115 0.0551 1.0000 Uiso H963 H 0.3700 0.3226 0.2867 0.0551 1.0000 Uiso 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 0.03294(18) 0.0412(2) 0.0490(2) 0.00159(18) 0.00369(15) 0.00741(16) C1 0.0299(12) 0.0344(14) 0.0371(14) -0.0041(11) 0.0024(10) -0.0008(10) C2 0.0311(12) 0.0330(13) 0.0390(14) -0.0031(11) 0.0023(10) -0.0007(10) C3 0.0282(13) 0.0413(15) 0.0587(18) 0.0007(13) 0.0063(12) -0.0007(11) C4 0.0314(13) 0.0437(16) 0.0639(19) 0.0026(14) -0.0021(12) 0.0067(12) C5 0.0389(14) 0.0370(15) 0.0473(16) 0.0024(12) -0.0010(12) 0.0040(11) C6 0.0346(13) 0.0340(14) 0.0367(14) -0.0055(11) 0.0028(10) -0.0026(11) C7 0.0217(11) 0.0383(14) 0.0541(17) 0.0046(13) 0.0050(11) -0.0013(10) C8 0.0297(13) 0.0506(17) 0.0500(17) 0.0090(14) 0.0047(12) -0.0045(12) C9 0.0404(16) 0.073(2) 0.061(2) 0.0232(18) -0.0020(14) -0.0124(15) C10 0.0404(16) 0.050(2) 0.099(3) 0.029(2) -0.0120(17) -0.0118(14) C11 0.0373(15) 0.0388(17) 0.097(3) 0.0059(17) -0.0035(16) -0.0043(13) C12 0.0318(14) 0.0366(15) 0.069(2) 0.0020(14) 0.0036(13) -0.0024(11) C13 0.0482(17) 0.070(2) 0.0460(17) -0.0014(16) 0.0084(13) 0.0038(15) C14 0.075(3) 0.062(2) 0.136(4) 0.047(3) -0.028(3) -0.020(2) C15 0.0567(19) 0.0436(18) 0.071(2) -0.0155(15) 0.0066(16) -0.0037(14) C16 0.0338(13) 0.0344(14) 0.0349(13) 0.0049(11) 0.0015(10) 0.0011(10) C17 0.0360(13) 0.0394(15) 0.0372(14) 0.0011(11) 0.0007(11) 0.0029(11) C18 0.0452(15) 0.0503(17) 0.0376(15) 0.0047(13) 0.0081(12) 0.0038(13) C19 0.0413(15) 0.0439(16) 0.0464(16) 0.0107(13) 0.0056(12) -0.0002(12) C20 0.0403(14) 0.0358(14) 0.0428(15) 0.0018(12) 0.0011(11) -0.0055(11) C21 0.0366(13) 0.0381(14) 0.0344(14) 0.0052(11) 0.0004(10) 0.0013(11) C22 0.0424(15) 0.0553(19) 0.0492(17) -0.0154(14) 0.0026(13) 0.0025(13) C23 0.0508(18) 0.069(2) 0.063(2) 0.0083(17) 0.0171(16) -0.0137(16) C24 0.0475(16) 0.0447(16) 0.0411(15) -0.0066(13) 0.0035(12) -0.0036(13) C25 0.0327(12) 0.0353(13) 0.0355(13) 0.0042(11) 0.0040(10) -0.0001(10) C26 0.0325(13) 0.0361(14) 0.0387(14) 0.0024(11) 0.0041(10) 0.0002(11) C27 0.0290(12) 0.0488(16) 0.0421(15) 0.0047(12) -0.0002(11) 0.0011(11) C28 0.0300(13) 0.0533(18) 0.0480(16) 0.0099(13) 0.0075(12) 0.0059(12) C29 0.0379(14) 0.0458(16) 0.0415(15) 0.0052(12) 0.0102(12) 0.0087(12) C30 0.0366(14) 0.0399(15) 0.0357(14) 0.0079(11) 0.0077(11) 0.0023(11) C31 0.0264(11) 0.0434(15) 0.0380(13) -0.0006(12) -0.0027(10) 0.0021(11) C32 0.0317(13) 0.0446(15) 0.0386(14) -0.0012(12) -0.0019(11) 0.0006(11) C33 0.0322(13) 0.0567(19) 0.0418(15) -0.0052(13) 0.0017(11) 0.0027(12) C34 0.0379(15) 0.0558(19) 0.0459(17) -0.0099(14) -0.0077(12) 0.0098(13) C35 0.0408(15) 0.0404(16) 0.0566(18) -0.0066(14) -0.0100(13) 0.0064(12) C36 0.0307(13) 0.0478(16) 0.0443(16) 0.0020(13) -0.0060(11) 0.0009(11) C37 0.0459(16) 0.0453(17) 0.0442(16) 0.0025(13) 0.0069(13) -0.0002(13) C38 0.0526(18) 0.069(2) 0.056(2) -0.0153(17) -0.0057(15) 0.0209(16) C39 0.0519(17) 0.0466(17) 0.0555(19) 0.0080(14) 0.0003(14) -0.0002(14) C40 0.0382(13) 0.0407(15) 0.0336(14) -0.0002(11) 0.0069(11) 0.0086(11) C41 0.0456(15) 0.0485(16) 0.0373(15) 0.0042(12) 0.0091(12) 0.0100(13) C42 0.0584(18) 0.064(2) 0.0328(15) 0.0010(14) 0.0049(13) 0.0207(16) C43 0.0493(17) 0.065(2) 0.0412(16) -0.0154(15) -0.0020(13) 0.0191(15) C44 0.0465(16) 0.0455(17) 0.0518(18) -0.0127(14) 0.0035(13) 0.0056(13) C45 0.0431(15) 0.0401(15) 0.0430(15) -0.0037(12) 0.0080(12) 0.0090(12) C46 0.0522(18) 0.061(2) 0.0578(19) 0.0200(16) 0.0064(15) 0.0056(15) C47 0.073(2) 0.083(3) 0.066(2) -0.027(2) -0.0163(19) 0.020(2) C48 0.0628(19) 0.0426(17) 0.0529(18) 0.0070(14) 0.0023(15) -0.0023(14) Co2 0.03191(18) 0.0449(2) 0.0419(2) -0.00375(18) 0.00909(14) 0.00573(16) C49 0.0299(12) 0.0365(14) 0.0374(14) -0.0052(11) 0.0026(10) 0.0008(10) C50 0.0306(12) 0.0399(15) 0.0368(14) -0.0035(11) 0.0035(10) 0.0021(11) C51 0.0393(15) 0.0487(17) 0.0479(17) -0.0005(13) 0.0019(12) 0.0125(12) C52 0.0378(15) 0.067(2) 0.0514(18) 0.0001(15) 0.0121(13) 0.0172(14) C53 0.0369(14) 0.0590(19) 0.0433(16) -0.0029(14) 0.0129(12) 0.0054(13) C54 0.0321(13) 0.0432(15) 0.0384(14) -0.0055(11) 0.0070(11) 0.0024(11) C55 0.0299(12) 0.0401(14) 0.0365(14) 0.0018(11) 0.0016(10) 0.0068(11) C56 0.0354(13) 0.0458(16) 0.0409(15) -0.0010(12) -0.0005(11) 0.0028(12) C57 0.0431(15) 0.0514(18) 0.0465(17) 0.0081(14) 0.0017(13) -0.0013(13) C58 0.0449(16) 0.062(2) 0.0387(16) 0.0079(14) 0.0050(12) 0.0075(14) C59 0.0499(16) 0.0520(18) 0.0403(16) -0.0085(13) 0.0037(13) 0.0061(14) C60 0.0371(14) 0.0440(16) 0.0433(15) -0.0033(12) 0.0011(11) 0.0029(12) C61 0.0463(16) 0.0523(18) 0.0527(18) -0.0080(15) -0.0005(14) -0.0086(14) C62 0.074(2) 0.083(3) 0.0449(18) 0.0092(18) 0.0149(16) 0.003(2) C63 0.0563(18) 0.0531(19) 0.0539(18) -0.0122(15) 0.0057(14) -0.0092(15) C64 0.0297(12) 0.0465(15) 0.0322(13) -0.0015(11) 0.0060(10) 0.0021(11) C65 0.0347(13) 0.0493(16) 0.0369(14) -0.0056(12) 0.0048(11) 0.0012(12) C66 0.0408(14) 0.0437(16) 0.0388(15) -0.0040(12) 0.0073(11) 0.0024(12) C67 0.0319(13) 0.0552(17) 0.0366(14) -0.0009(13) 0.0095(11) 0.0036(12) C68 0.0340(13) 0.0550(18) 0.0350(14) -0.0031(13) 0.0053(11) -0.0027(12) C69 0.0363(13) 0.0466(15) 0.0382(14) -0.0051(13) 0.0096(11) -0.0035(12) C70 0.0496(17) 0.0483(17) 0.0500(17) -0.0077(14) -0.0031(13) -0.0005(14) C71 0.0422(15) 0.065(2) 0.0434(16) 0.0026(14) 0.0030(12) 0.0092(14) C72 0.0427(16) 0.0516(18) 0.0567(18) -0.0040(15) 0.0067(13) -0.0064(13) C73 0.0307(12) 0.0394(14) 0.0329(13) 0.0022(11) 0.0060(10) 0.0029(10) C74 0.0311(12) 0.0358(14) 0.0338(13) 0.0018(10) 0.0058(10) 0.0010(10) C75 0.0295(12) 0.0468(16) 0.0437(15) 0.0009(13) 0.0055(11) 0.0017(11) C76 0.0326(13) 0.0448(16) 0.0479(16) 0.0008(13) 0.0146(11) 0.0081(12) C77 0.0417(14) 0.0402(15) 0.0378(14) -0.0021(12) 0.0100(11) 0.0042(12) C78 0.0355(13) 0.0381(14) 0.0325(13) 0.0011(11) 0.0066(10) 0.0004(11) C79 0.0254(11) 0.0409(15) 0.0390(14) -0.0008(11) 0.0014(10) 0.0028(10) C80 0.0307(12) 0.0403(15) 0.0393(14) 0.0013(12) 0.0012(10) 0.0045(11) C81 0.0379(14) 0.0401(15) 0.0455(16) 0.0043(12) 0.0004(12) 0.0057(11) C82 0.0306(12) 0.0470(16) 0.0427(15) -0.0045(12) 0.0009(11) 0.0088(11) C83 0.0350(13) 0.0542(17) 0.0362(14) -0.0012(13) 0.0047(11) 0.0043(12) C84 0.0293(12) 0.0453(15) 0.0386(14) 0.0024(12) 0.0031(10) 0.0021(11) C85 0.0565(18) 0.0426(16) 0.0426(16) 0.0043(13) 0.0039(13) 0.0008(13) C86 0.065(2) 0.0448(17) 0.0507(17) -0.0056(14) 0.0081(15) 0.0115(15) C87 0.0495(16) 0.0485(17) 0.0412(16) 0.0038(13) 0.0036(12) -0.0045(13) C88 0.0359(13) 0.0348(14) 0.0408(15) -0.0069(11) 0.0083(11) 0.0011(11) C89 0.0393(14) 0.0411(15) 0.0399(15) -0.0023(12) 0.0078(11) -0.0012(12) C90 0.0414(15) 0.0455(16) 0.0467(16) -0.0015(13) 0.0109(12) -0.0049(12) C91 0.0389(14) 0.0418(16) 0.0541(18) -0.0062(13) 0.0047(13) -0.0030(12) C92 0.0414(15) 0.0455(16) 0.0418(15) -0.0059(13) -0.0007(12) 0.0024(12) C93 0.0382(14) 0.0396(15) 0.0387(15) -0.0043(12) 0.0058(11) 0.0031(11) C94 0.0498(17) 0.059(2) 0.0463(17) 0.0041(14) 0.0073(13) -0.0090(14) C95 0.0474(17) 0.065(2) 0.065(2) -0.0086(17) 0.0027(15) -0.0142(15) C96 0.0462(16) 0.0479(17) 0.0436(16) 0.0049(13) 0.0050(12) 0.0001(13) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 . C1 . 2.003(3) yes Co1 . C25 . 2.000(3) yes C1 . C2 . 1.406(3) yes C1 . C6 . 1.408(4) yes C2 . C3 . 1.396(4) yes C2 . C7 . 1.499(4) yes C3 . C4 . 1.388(4) yes C3 . H31 . 1.000 no C4 . C5 . 1.386(4) yes C4 . H41 . 1.000 no C5 . C6 . 1.397(4) yes C5 . H51 . 1.000 no C6 . C16 . 1.502(3) yes C7 . C8 . 1.404(4) yes C7 . C12 . 1.414(4) yes C8 . C9 . 1.396(4) yes C8 . C13 . 1.500(5) yes C9 . C10 . 1.387(5) yes C9 . H91 . 1.000 no C10 . C11 . 1.375(5) yes C10 . C14 . 1.517(5) yes C11 . C12 . 1.388(4) yes C11 . H111 . 1.000 no C12 . C15 . 1.511(5) yes C13 . H131 . 1.000 no C13 . H132 . 1.000 no C13 . H133 . 1.000 no C14 . H141 . 1.000 no C14 . H142 . 1.000 no C14 . H143 . 1.000 no C15 . H151 . 1.000 no C15 . H152 . 1.000 no C15 . H153 . 1.000 no C16 . C17 . 1.407(4) yes C16 . C21 . 1.391(4) yes C17 . C18 . 1.396(4) yes C17 . C22 . 1.506(4) yes C18 . C19 . 1.390(4) yes C18 . H181 . 1.000 no C19 . C20 . 1.383(4) yes C19 . C23 . 1.511(4) yes C20 . C21 . 1.396(4) yes C20 . H201 . 1.000 no C21 . C24 . 1.511(4) yes C22 . H221 . 1.000 no C22 . H222 . 1.000 no C22 . H223 . 1.000 no C23 . H231 . 1.000 no C23 . H232 . 1.000 no C23 . H233 . 1.000 no C24 . H241 . 1.000 no C24 . H242 . 1.000 no C24 . H243 . 1.000 no C25 . C26 . 1.411(4) yes C25 . C30 . 1.411(4) yes C26 . C27 . 1.398(4) yes C26 . C31 . 1.499(4) yes C27 . C28 . 1.384(4) yes C27 . H271 . 1.000 no C28 . C29 . 1.382(4) yes C28 . H281 . 1.000 no C29 . C30 . 1.399(4) yes C29 . H291 . 1.000 no C30 . C40 . 1.499(4) yes C31 . C32 . 1.416(4) yes C31 . C36 . 1.406(4) yes C32 . C33 . 1.391(4) yes C32 . C37 . 1.499(4) yes C33 . C34 . 1.389(4) yes C33 . H331 . 1.000 no C34 . C35 . 1.390(4) yes C34 . C38 . 1.512(4) yes C35 . C36 . 1.401(4) yes C35 . H351 . 1.000 no C36 . C39 . 1.514(4) yes C37 . H371 . 1.000 no C37 . H372 . 1.000 no C37 . H373 . 1.000 no C38 . H381 . 1.000 no C38 . H382 . 1.000 no C38 . H383 . 1.000 no C39 . H391 . 1.000 no C39 . H392 . 1.000 no C39 . H393 . 1.000 no C40 . C41 . 1.401(4) yes C40 . C45 . 1.400(4) yes C41 . C42 . 1.396(4) yes C41 . C46 . 1.510(5) yes C42 . C43 . 1.380(5) yes C42 . H421 . 1.000 no C43 . C44 . 1.384(5) yes C43 . C47 . 1.514(5) yes C44 . C45 . 1.395(4) yes C44 . H441 . 1.000 no C45 . C48 . 1.518(4) yes C46 . H461 . 1.000 no C46 . H462 . 1.000 no C46 . H463 . 1.000 no C47 . H471 . 1.000 no C47 . H472 . 1.000 no C47 . H473 . 1.000 no C48 . H481 . 1.000 no C48 . H482 . 1.000 no C48 . H483 . 1.000 no Co2 . C49 . 2.000(2) yes Co2 . C73 . 1.999(2) yes C49 . C50 . 1.402(4) yes C49 . C54 . 1.406(4) yes C50 . C51 . 1.390(4) yes C50 . C55 . 1.508(4) yes C51 . C52 . 1.389(4) yes C51 . H511 . 1.000 no C52 . C53 . 1.387(4) yes C52 . H521 . 1.000 no C53 . C54 . 1.398(4) yes C53 . H531 . 1.000 no C54 . C64 . 1.499(4) yes C55 . C56 . 1.410(4) yes C55 . C60 . 1.402(4) yes C56 . C57 . 1.387(4) yes C56 . C61 . 1.514(4) yes C57 . C58 . 1.386(4) yes C57 . H571 . 1.000 no C58 . C59 . 1.390(4) yes C58 . C62 . 1.510(4) yes C59 . C60 . 1.395(4) yes C59 . H591 . 1.000 no C60 . C63 . 1.508(4) yes C61 . H611 . 1.000 no C61 . H612 . 1.000 no C61 . H613 . 1.000 no C62 . H621 . 1.000 no C62 . H622 . 1.000 no C62 . H623 . 1.000 no C63 . H631 . 1.000 no C63 . H632 . 1.000 no C63 . H633 . 1.000 no C64 . C65 . 1.398(4) yes C64 . C69 . 1.408(4) yes C65 . C66 . 1.395(4) yes C65 . C70 . 1.516(4) yes C66 . C67 . 1.384(4) yes C66 . H661 . 1.000 no C67 . C68 . 1.389(4) yes C67 . C71 . 1.505(4) yes C68 . C69 . 1.389(4) yes C68 . H681 . 1.000 no C69 . C72 . 1.510(4) yes C70 . H701 . 1.000 no C70 . H702 . 1.000 no C70 . H703 . 1.000 no C71 . H711 . 1.000 no C71 . H712 . 1.000 no C71 . H713 . 1.000 no C72 . H721 . 1.000 no C72 . H722 . 1.000 no C72 . H723 . 1.000 no C73 . C74 . 1.409(4) yes C73 . C78 . 1.405(4) yes C74 . C75 . 1.400(3) yes C74 . C79 . 1.492(4) yes C75 . C76 . 1.389(4) yes C75 . H751 . 1.000 no C76 . C77 . 1.382(4) yes C76 . H761 . 1.000 no C77 . C78 . 1.399(4) yes C77 . H771 . 1.000 no C78 . C88 . 1.498(4) yes C79 . C80 . 1.411(4) yes C79 . C84 . 1.405(4) yes C80 . C81 . 1.390(4) yes C80 . C85 . 1.510(4) yes C81 . C82 . 1.393(4) yes C81 . H811 . 1.000 no C82 . C83 . 1.383(4) yes C82 . C86 . 1.511(4) yes C83 . C84 . 1.391(4) yes C83 . H831 . 1.000 no C84 . C87 . 1.519(4) yes C85 . H851 . 1.000 no C85 . H852 . 1.000 no C85 . H853 . 1.000 no C86 . H861 . 1.000 no C86 . H862 . 1.000 no C86 . H863 . 1.000 no C87 . H871 . 1.000 no C87 . H872 . 1.000 no C87 . H873 . 1.000 no C88 . C89 . 1.407(4) yes C88 . C93 . 1.405(4) yes C89 . C90 . 1.391(4) yes C89 . C94 . 1.509(4) yes C90 . C91 . 1.386(4) yes C90 . H901 . 1.000 no C91 . C92 . 1.395(4) yes C91 . C95 . 1.511(4) yes C92 . C93 . 1.391(4) yes C92 . H921 . 1.000 no C93 . C96 . 1.511(4) yes C94 . H941 . 1.000 no C94 . H942 . 1.000 no C94 . H943 . 1.000 no C95 . H951 . 1.000 no C95 . H952 . 1.000 no C95 . H953 . 1.000 no C96 . H961 . 1.000 no C96 . H962 . 1.000 no C96 . H963 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 . Co1 . C25 . 162.84(10) yes Co1 . C1 . C2 . 106.62(18) yes Co1 . C1 . C6 . 136.37(19) yes C2 . C1 . C6 . 117.0(2) yes C1 . C2 . C3 . 122.7(2) yes C1 . C2 . C7 . 115.1(2) yes C3 . C2 . C7 . 122.1(2) yes C2 . C3 . C4 . 118.8(2) yes C2 . C3 . H31 . 120.602 no C4 . C3 . H31 . 120.602 no C3 . C4 . C5 . 120.0(2) yes C3 . C4 . H41 . 119.976 no C5 . C4 . H41 . 119.975 no C4 . C5 . C6 . 121.0(3) yes C4 . C5 . H51 . 119.500 no C6 . C5 . H51 . 119.500 no C1 . C6 . C5 . 120.4(2) yes C1 . C6 . C16 . 120.2(2) yes C5 . C6 . C16 . 119.4(2) yes C2 . C7 . C8 . 119.4(3) yes C2 . C7 . C12 . 119.9(3) yes C8 . C7 . C12 . 120.5(3) yes C7 . C8 . C9 . 118.0(3) yes C7 . C8 . C13 . 120.7(3) yes C9 . C8 . C13 . 121.4(3) yes C8 . C9 . C10 . 122.4(3) yes C8 . C9 . H91 . 118.798 no C10 . C9 . H91 . 118.798 no C9 . C10 . C11 . 118.3(3) yes C9 . C10 . C14 . 119.9(4) yes C11 . C10 . C14 . 121.8(4) yes C10 . C11 . C12 . 122.4(3) yes C10 . C11 . H111 . 118.818 no C12 . C11 . H111 . 118.818 no C7 . C12 . C11 . 118.4(3) yes C7 . C12 . C15 . 120.0(3) yes C11 . C12 . C15 . 121.4(3) yes C8 . C13 . H131 . 109.467 no C8 . C13 . H132 . 109.467 no H131 . C13 . H132 . 109.476 no C8 . C13 . H133 . 109.467 no H131 . C13 . H133 . 109.475 no H132 . C13 . H133 . 109.475 no C10 . C14 . H141 . 109.467 no C10 . C14 . H142 . 109.467 no H141 . C14 . H142 . 109.475 no C10 . C14 . H143 . 109.467 no H141 . C14 . H143 . 109.476 no H142 . C14 . H143 . 109.476 no C12 . C15 . H151 . 109.466 no C12 . C15 . H152 . 109.467 no H151 . C15 . H152 . 109.476 no C12 . C15 . H153 . 109.466 no H151 . C15 . H153 . 109.475 no H152 . C15 . H153 . 109.476 no C6 . C16 . C17 . 119.3(2) yes C6 . C16 . C21 . 120.9(2) yes C17 . C16 . C21 . 119.9(2) yes C16 . C17 . C18 . 118.7(3) yes C16 . C17 . C22 . 120.9(2) yes C18 . C17 . C22 . 120.4(2) yes C17 . C18 . C19 . 122.0(3) yes C17 . C18 . H181 . 118.986 no C19 . C18 . H181 . 118.987 no C18 . C19 . C20 . 118.1(2) yes C18 . C19 . C23 . 121.0(3) yes C20 . C19 . C23 . 120.9(3) yes C19 . C20 . C21 . 121.7(3) yes C19 . C20 . H201 . 119.159 no C21 . C20 . H201 . 119.160 no C16 . C21 . C20 . 119.6(2) yes C16 . C21 . C24 . 120.9(2) yes C20 . C21 . C24 . 119.5(2) yes C17 . C22 . H221 . 109.466 no C17 . C22 . H222 . 109.467 no H221 . C22 . H222 . 109.476 no C17 . C22 . H223 . 109.466 no H221 . C22 . H223 . 109.474 no H222 . C22 . H223 . 109.477 no C19 . C23 . H231 . 109.467 no C19 . C23 . H232 . 109.467 no H231 . C23 . H232 . 109.476 no C19 . C23 . H233 . 109.467 no H231 . C23 . H233 . 109.476 no H232 . C23 . H233 . 109.476 no C21 . C24 . H241 . 109.467 no C21 . C24 . H242 . 109.467 no H241 . C24 . H242 . 109.475 no C21 . C24 . H243 . 109.467 no H241 . C24 . H243 . 109.476 no H242 . C24 . H243 . 109.476 no Co1 . C25 . C26 . 110.68(18) yes Co1 . C25 . C30 . 132.1(2) yes C26 . C25 . C30 . 117.0(2) yes C25 . C26 . C27 . 122.0(2) yes C25 . C26 . C31 . 116.6(2) yes C27 . C26 . C31 . 121.3(2) yes C26 . C27 . C28 . 119.6(3) yes C26 . C27 . H271 . 120.207 no C28 . C27 . H271 . 120.207 no C27 . C28 . C29 . 119.8(2) yes C27 . C28 . H281 . 120.104 no C29 . C28 . H281 . 120.104 no C28 . C29 . C30 . 121.1(3) yes C28 . C29 . H291 . 119.426 no C30 . C29 . H291 . 119.426 no C25 . C30 . C29 . 120.4(3) yes C25 . C30 . C40 . 120.1(2) yes C29 . C30 . C40 . 119.5(2) yes C26 . C31 . C32 . 118.8(2) yes C26 . C31 . C36 . 121.8(2) yes C32 . C31 . C36 . 119.4(2) yes C31 . C32 . C33 . 119.0(3) yes C31 . C32 . C37 . 120.6(2) yes C33 . C32 . C37 . 120.4(3) yes C32 . C33 . C34 . 122.3(3) yes C32 . C33 . H331 . 118.829 no C34 . C33 . H331 . 118.829 no C33 . C34 . C35 . 118.1(3) yes C33 . C34 . C38 . 120.2(3) yes C35 . C34 . C38 . 121.7(3) yes C34 . C35 . C36 . 121.7(3) yes C34 . C35 . H351 . 119.131 no C36 . C35 . H351 . 119.130 no C31 . C36 . C35 . 119.3(3) yes C31 . C36 . C39 . 120.3(3) yes C35 . C36 . C39 . 120.2(3) yes C32 . C37 . H371 . 109.467 no C32 . C37 . H372 . 109.467 no H371 . C37 . H372 . 109.475 no C32 . C37 . H373 . 109.467 no H371 . C37 . H373 . 109.476 no H372 . C37 . H373 . 109.476 no C34 . C38 . H381 . 109.467 no C34 . C38 . H382 . 109.467 no H381 . C38 . H382 . 109.476 no C34 . C38 . H383 . 109.466 no H381 . C38 . H383 . 109.476 no H382 . C38 . H383 . 109.476 no C36 . C39 . H391 . 109.467 no C36 . C39 . H392 . 109.467 no H391 . C39 . H392 . 109.476 no C36 . C39 . H393 . 109.466 no H391 . C39 . H393 . 109.476 no H392 . C39 . H393 . 109.476 no C30 . C40 . C41 . 120.1(2) yes C30 . C40 . C45 . 119.8(2) yes C41 . C40 . C45 . 120.1(3) yes C40 . C41 . C42 . 118.7(3) yes C40 . C41 . C46 . 120.6(3) yes C42 . C41 . C46 . 120.7(3) yes C41 . C42 . C43 . 122.0(3) yes C41 . C42 . H421 . 119.013 no C43 . C42 . H421 . 119.014 no C42 . C43 . C44 . 118.5(3) yes C42 . C43 . C47 . 121.0(3) yes C44 . C43 . C47 . 120.5(3) yes C43 . C44 . C45 . 121.7(3) yes C43 . C44 . H441 . 119.157 no C45 . C44 . H441 . 119.157 no C40 . C45 . C44 . 119.1(3) yes C40 . C45 . C48 . 120.5(3) yes C44 . C45 . C48 . 120.4(3) yes C41 . C46 . H461 . 109.467 no C41 . C46 . H462 . 109.467 no H461 . C46 . H462 . 109.475 no C41 . C46 . H463 . 109.467 no H461 . C46 . H463 . 109.476 no H462 . C46 . H463 . 109.476 no C43 . C47 . H471 . 109.468 no C43 . C47 . H472 . 109.466 no H471 . C47 . H472 . 109.477 no C43 . C47 . H473 . 109.466 no H471 . C47 . H473 . 109.477 no H472 . C47 . H473 . 109.474 no C45 . C48 . H481 . 109.466 no C45 . C48 . H482 . 109.467 no H481 . C48 . H482 . 109.476 no C45 . C48 . H483 . 109.467 no H481 . C48 . H483 . 109.476 no H482 . C48 . H483 . 109.476 no C49 . Co2 . C73 . 172.17(11) yes Co2 . C49 . C50 . 108.08(18) yes Co2 . C49 . C54 . 134.6(2) yes C50 . C49 . C54 . 117.3(2) yes C49 . C50 . C51 . 122.7(2) yes C49 . C50 . C55 . 116.0(2) yes C51 . C50 . C55 . 121.4(2) yes C50 . C51 . C52 . 119.2(3) yes C50 . C51 . H511 . 120.389 no C52 . C51 . H511 . 120.389 no C51 . C52 . C53 . 119.4(2) yes C51 . C52 . H521 . 120.289 no C53 . C52 . H521 . 120.289 no C52 . C53 . C54 . 121.3(3) yes C52 . C53 . H531 . 119.330 no C54 . C53 . H531 . 119.330 no C49 . C54 . C53 . 120.1(3) yes C49 . C54 . C64 . 121.7(2) yes C53 . C54 . C64 . 118.2(2) yes C50 . C55 . C56 . 120.1(2) yes C50 . C55 . C60 . 119.9(2) yes C56 . C55 . C60 . 120.0(2) yes C55 . C56 . C57 . 118.9(3) yes C55 . C56 . C61 . 120.5(2) yes C57 . C56 . C61 . 120.6(3) yes C56 . C57 . C58 . 122.2(3) yes C56 . C57 . H571 . 118.908 no C58 . C57 . H571 . 118.908 no C57 . C58 . C59 . 118.2(3) yes C57 . C58 . C62 . 121.2(3) yes C59 . C58 . C62 . 120.6(3) yes C58 . C59 . C60 . 121.8(3) yes C58 . C59 . H591 . 119.109 no C60 . C59 . H591 . 119.109 no C55 . C60 . C59 . 119.0(3) yes C55 . C60 . C63 . 121.3(3) yes C59 . C60 . C63 . 119.7(3) yes C56 . C61 . H611 . 109.467 no C56 . C61 . H612 . 109.467 no H611 . C61 . H612 . 109.476 no C56 . C61 . H613 . 109.466 no H611 . C61 . H613 . 109.476 no H612 . C61 . H613 . 109.475 no C58 . C62 . H621 . 109.466 no C58 . C62 . H622 . 109.466 no H621 . C62 . H622 . 109.476 no C58 . C62 . H623 . 109.467 no H621 . C62 . H623 . 109.476 no H622 . C62 . H623 . 109.477 no C60 . C63 . H631 . 109.467 no C60 . C63 . H632 . 109.466 no H631 . C63 . H632 . 109.476 no C60 . C63 . H633 . 109.466 no H631 . C63 . H633 . 109.476 no H632 . C63 . H633 . 109.476 no C54 . C64 . C65 . 120.1(2) yes C54 . C64 . C69 . 119.8(2) yes C65 . C64 . C69 . 120.0(3) yes C64 . C65 . C66 . 118.9(2) yes C64 . C65 . C70 . 120.7(3) yes C66 . C65 . C70 . 120.3(3) yes C65 . C66 . C67 . 122.0(3) yes C65 . C66 . H661 . 118.998 no C67 . C66 . H661 . 118.998 no C66 . C67 . C68 . 118.1(3) yes C66 . C67 . C71 . 121.3(3) yes C68 . C67 . C71 . 120.5(3) yes C67 . C68 . C69 . 122.0(3) yes C67 . C68 . H681 . 119.016 no C69 . C68 . H681 . 119.016 no C64 . C69 . C68 . 118.9(3) yes C64 . C69 . C72 . 120.5(3) yes C68 . C69 . C72 . 120.6(3) yes C65 . C70 . H701 . 109.467 no C65 . C70 . H702 . 109.467 no H701 . C70 . H702 . 109.476 no C65 . C70 . H703 . 109.467 no H701 . C70 . H703 . 109.475 no H702 . C70 . H703 . 109.476 no C67 . C71 . H711 . 109.467 no C67 . C71 . H712 . 109.466 no H711 . C71 . H712 . 109.475 no C67 . C71 . H713 . 109.467 no H711 . C71 . H713 . 109.476 no H712 . C71 . H713 . 109.476 no C69 . C72 . H721 . 109.467 no C69 . C72 . H722 . 109.467 no H721 . C72 . H722 . 109.475 no C69 . C72 . H723 . 109.467 no H721 . C72 . H723 . 109.475 no H722 . C72 . H723 . 109.476 no Co2 . C73 . C74 . 113.75(18) yes Co2 . C73 . C78 . 128.85(19) yes C74 . C73 . C78 . 117.3(2) yes C73 . C74 . C75 . 121.7(2) yes C73 . C74 . C79 . 118.2(2) yes C75 . C74 . C79 . 120.1(2) yes C74 . C75 . C76 . 119.7(2) yes C74 . C75 . H751 . 120.156 no C76 . C75 . H751 . 120.155 no C75 . C76 . C77 . 119.6(2) yes C75 . C76 . H761 . 120.216 no C77 . C76 . H761 . 120.216 no C76 . C77 . C78 . 121.1(2) yes C76 . C77 . H771 . 119.435 no C78 . C77 . H771 . 119.435 no C73 . C78 . C77 . 120.6(2) yes C73 . C78 . C88 . 120.1(2) yes C77 . C78 . C88 . 119.3(2) yes C74 . C79 . C80 . 120.8(2) yes C74 . C79 . C84 . 119.6(2) yes C80 . C79 . C84 . 119.6(2) yes C79 . C80 . C81 . 119.1(2) yes C79 . C80 . C85 . 120.6(2) yes C81 . C80 . C85 . 120.2(2) yes C80 . C81 . C82 . 121.9(3) yes C80 . C81 . H811 . 119.070 no C82 . C81 . H811 . 119.069 no C81 . C82 . C83 . 118.1(3) yes C81 . C82 . C86 . 121.2(3) yes C83 . C82 . C86 . 120.7(3) yes C82 . C83 . C84 . 122.3(3) yes C82 . C83 . H831 . 118.857 no C84 . C83 . H831 . 118.857 no C79 . C84 . C83 . 119.0(3) yes C79 . C84 . C87 . 120.7(2) yes C83 . C84 . C87 . 120.2(2) yes C80 . C85 . H851 . 109.467 no C80 . C85 . H852 . 109.466 no H851 . C85 . H852 . 109.476 no C80 . C85 . H853 . 109.466 no H851 . C85 . H853 . 109.476 no H852 . C85 . H853 . 109.476 no C82 . C86 . H861 . 109.467 no C82 . C86 . H862 . 109.467 no H861 . C86 . H862 . 109.475 no C82 . C86 . H863 . 109.467 no H861 . C86 . H863 . 109.475 no H862 . C86 . H863 . 109.476 no C84 . C87 . H871 . 109.466 no C84 . C87 . H872 . 109.466 no H871 . C87 . H872 . 109.476 no C84 . C87 . H873 . 109.466 no H871 . C87 . H873 . 109.477 no H872 . C87 . H873 . 109.476 no C78 . C88 . C89 . 119.9(2) yes C78 . C88 . C93 . 120.4(2) yes C89 . C88 . C93 . 119.7(2) yes C88 . C89 . C90 . 119.4(3) yes C88 . C89 . C94 . 121.1(2) yes C90 . C89 . C94 . 119.4(3) yes C89 . C90 . C91 . 121.8(3) yes C89 . C90 . H901 . 119.124 no C91 . C90 . H901 . 119.124 no C90 . C91 . C92 . 118.2(3) yes C90 . C91 . C95 . 120.7(3) yes C92 . C91 . C95 . 121.0(3) yes C91 . C92 . C93 . 121.8(3) yes C91 . C92 . H921 . 119.075 no C93 . C92 . H921 . 119.075 no C88 . C93 . C92 . 119.1(3) yes C88 . C93 . C96 . 121.0(2) yes C92 . C93 . C96 . 119.9(3) yes C89 . C94 . H941 . 109.467 no C89 . C94 . H942 . 109.467 no H941 . C94 . H942 . 109.476 no C89 . C94 . H943 . 109.467 no H941 . C94 . H943 . 109.476 no H942 . C94 . H943 . 109.476 no C91 . C95 . H951 . 109.467 no C91 . C95 . H952 . 109.467 no H951 . C95 . H952 . 109.477 no C91 . C95 . H953 . 109.466 no H951 . C95 . H953 . 109.476 no H952 . C95 . H953 . 109.476 no C93 . C96 . H961 . 109.467 no C93 . C96 . H962 . 109.466 no H961 . C96 . H962 . 109.475 no C93 . C96 . H963 . 109.467 no H961 . C96 . H963 . 109.476 no H962 . C96 . H963 . 109.476 no