# 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_contact_author_name 'Philip Power' _publ_contact_author_address ; Department of Chemistry University of California Davis CA 95616 UNITED STATES OF AMERICA ; _publ_contact_author_email POWER@CHEM.UCDAVIS.EDU _publ_section_title ; Univalent Transition Metal Complexes of Arenes Stabilized by a Bulky Terphenyl Ligand: Differences in the Stability of Cr(I), Mn(I) or Fe(I) complexes ; loop_ _publ_author_name 'P. Power' 'Bobby D. Ellis' 'James C. Fettinger' 'G. Long' 'Chengbao Ni.' data_jf1508affmi _database_code_depnum_ccdc_archive 'CCDC 662780' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C91 H130 Mn2, 4(C7 H8)' _chemical_formula_sum 'C119 H162 Mn2' _chemical_formula_weight 1687.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 23.2481(11) _cell_length_b 18.7415(9) _cell_length_c 46.380(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 20208.1(17) _cell_formula_units_Z 8 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 7979 _cell_measurement_theta_min 2.93 _cell_measurement_theta_max 25.83 _exptl_crystal_description Block _exptl_crystal_colour Orange _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.109 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7408 _exptl_absorpt_coefficient_mu 0.297 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8803 _exptl_absorpt_correction_T_max 0.9348 _exptl_absorpt_process_details 'SADABS 2007/3 (Sheldrick, 2007)' _exptl_special_details ; An orange block with approximate orthogonal dimensions 0.23 x 0.34 x 0.44mm3 was placed and optically centered on the Bruker SMART APEXII1 CCD system at -183deg C. The initial unit cell was indexed using a least-squares analysis of a random set of reflections collected from three series of 0.3deg wide w-scans, 10 seconds per frame, and 30 frames per series that were well distributed in reciprocal space. Four w-scan data frame series were collected [MoKa] with 0.3deg wide scans, 60 seconds per frame and 606 frames collected per series at varying phi angles (phi=0deg, 90deg, 180deg, 270deg). The crystal to detector distance was 5.196cm, thus providing a complete sphere of data to 2thetamax=54.35deg. ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEXII' _diffrn_measurement_method '\w and \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 169346 _diffrn_reflns_av_R_equivalents 0.0866 _diffrn_reflns_av_sigmaI/netI 0.0717 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -59 _diffrn_reflns_limit_l_max 59 _diffrn_reflns_theta_min 2.81 _diffrn_reflns_theta_max 27.11 _reflns_number_total 44483 _reflns_number_gt 30606 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex2 (2.1-4) (Bruker, 2007)' _computing_cell_refinement 'SAINT (7.23A) (Bruker, 2005)' _computing_data_reduction 'SAINT (7.23A) (Bruker, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL 5.1, XP (Sheldrick, 1994)' _computing_publication_material SHELXL97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. All crystallographic calculations were performed on a Personal computer (PC) with a Pentium 3.20GHz processor and 1GB of extended memory. A total of 254590 reflections were collected and corrected for Lorentz and polarization effects and absorption using Blessing's method as incorporated into the program SADABS2, 3 with 46974 unique. The SHELXTL4 program package was implemented to determine the probable space group and set up the initial files. System symmetry, systematic absences, and intensity statistics indicated the non-centrosymmetric orthorhombic space group Pna21 (no. 33). The structure was determined by direct methods with the successful location of a majority of the two molecules of interest within the asymmetric unit using the program XS5. An extensive series of difference-Fourier maps were now implemented to locate the 8 toluene solvent molecules and to sort out the bridging toluene molecules that were randomly disordered in both complexes. After an exhaustive series of attempts, it was determined that no sensible solution was forthcoming so the structure was refined to convergence with the bridging groups as benzene rings with the carbon atoms at full occupancy and the peripheral hydrogen atoms input at 5/6th since the terminal methyl group's multiple locations could not be ascertained reliably. The missing terminal -CH3 group has been included in the sum formula. The structure was refined with XL5. The data collected were merged based upon identical indices yielding 174162 data [R(int)=0.0569] that were truncated to 2 max=50.50deg resulting in 169346 data that were further merged during least-squares refinement to 44483 unique data [R(int)=0.0866]. Hydrogen atoms were placed in idealized positions throughout. The final structure was refined to convergence with R(F)=9.02%, wR(F2)=15.01%, GOF=1.046 for all 44483 unique reflections [R(F)=5.95%, wR(F2)=13.74% for those 30606 data with Fo > 4sigma (Fo)]. The final difference-Fourier map was featureless indicating that the structure is both correct and complete. An empirical correction for extinction was also attempted but found to be negative and therefore not applied. The absolute structure parameter, Flack(x)6, was refined and found to be 0.047(12) indicating that the correct absolute configuration of the model has been chosen. References: 1. Bruker (2004) SMART APEX (Version 2.0.2) and SAINT (Version 7.23A). Bruker AXS Inc., Madison, Wisconsin, USA. 2. An Empirical Correction for Absorption Anisotropy, Blessing, R. H. (1995). Acta Cryst., A51, 33-38. 3. Sheldrick, G.M., SADABS (2003) Version 2.10, 'Siemens Area Detector Absorption Correction' Universitat Gottingen: Gottingen, Germany. 4. Sheldrick, G.M., (2002). SHELXTL. Version 6.1. Bruker AXS Inc., Madison, Wisconsin, USA. 5. Sheldrick, G. M., (1997). SHELXS97 and SHELXL97. Universitat Gottingen: Gottingen, Germany. 6. On Enantiomorph-Polarity Estimation, Flack, H.D. (1983). Acta Cryst., A39, 876-881. 213_ALERT_2_A Atom C92 has ADP max/min Ratio ............. 5.10 prola Central Toluene molecules have large observed libration. 220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.68 Ratio 220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.23 Ratio 222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.73 Ratio 222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.90 Ratio Many atoms within the structure show normal observed large thermal motions on periphery of molecule with decreased motion near central heavy atoms. 910_ALERT_3_A # Missing FCF Reflections Below Th(Min) ........ 30 All missing Reflections have a Theta below Theta(Min) = 2.81 degrees. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.047(12) _refine_ls_number_reflns 44483 _refine_ls_number_parameters 2210 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.0902 _refine_ls_R_factor_gt 0.0595 _refine_ls_wR_factor_ref 0.1501 _refine_ls_wR_factor_gt 0.1374 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.57656(2) 0.21884(3) 0.377919(12) 0.02098(13) Uani 1 1 d . . . Mn2 Mn 0.58935(2) 0.02964(3) 0.375136(12) 0.02165(12) Uani 1 1 d . . . C1 C 0.56540(13) 0.32936(17) 0.37866(7) 0.0153(7) Uani 1 1 d . . . C2 C 0.52794(14) 0.36392(17) 0.35935(7) 0.0169(7) Uani 1 1 d . . . C3 C 0.52205(14) 0.43850(17) 0.35862(7) 0.0179(7) Uani 1 1 d . . . C4 C 0.55317(14) 0.47732(18) 0.37882(8) 0.0205(7) Uani 1 1 d . . . H4 H 0.5488 0.5277 0.3791 0.025 Uiso 1 1 calc R . . C5 C 0.59050(14) 0.44627(18) 0.39871(7) 0.0171(7) Uani 1 1 d . . . C6 C 0.59637(14) 0.37181(17) 0.39815(7) 0.0148(7) Uani 1 1 d . . . C7 C 0.48287(15) 0.47713(18) 0.33763(8) 0.0230(8) Uani 1 1 d . . . H7 H 0.4655 0.4409 0.3244 0.028 Uiso 1 1 calc R . . C8 C 0.43427(16) 0.5158(2) 0.35309(9) 0.0304(9) Uani 1 1 d . . . H8A H 0.4143 0.4824 0.3659 0.046 Uiso 1 1 calc R . . H8B H 0.4070 0.5346 0.3389 0.046 Uiso 1 1 calc R . . H8C H 0.4501 0.5553 0.3644 0.046 Uiso 1 1 calc R . . C9 C 0.51622(18) 0.5314(2) 0.31927(9) 0.0340(10) Uani 1 1 d . . . H9A H 0.4898 0.5547 0.3058 0.051 Uiso 1 1 calc R . . H9B H 0.5465 0.5067 0.3085 0.051 Uiso 1 1 calc R . . H9C H 0.5336 0.5674 0.3319 0.051 Uiso 1 1 calc R . . C10 C 0.62240(15) 0.49392(19) 0.42003(8) 0.0253(8) Uani 1 1 d . . . H10 H 0.6496 0.4630 0.4311 0.030 Uiso 1 1 calc R . . C11 C 0.58084(18) 0.5280(2) 0.44172(9) 0.0327(10) Uani 1 1 d . . . H11A H 0.6026 0.5567 0.4556 0.049 Uiso 1 1 calc R . . H11B H 0.5599 0.4904 0.4520 0.049 Uiso 1 1 calc R . . H11C H 0.5535 0.5586 0.4314 0.049 Uiso 1 1 calc R . . C12 C 0.65793(17) 0.5505(2) 0.40469(9) 0.0319(9) Uani 1 1 d . . . H12A H 0.6328 0.5790 0.3922 0.048 Uiso 1 1 calc R . . H12B H 0.6877 0.5274 0.3930 0.048 Uiso 1 1 calc R . . H12C H 0.6762 0.5816 0.4190 0.048 Uiso 1 1 calc R . . C13 C 0.49267(14) 0.31669(18) 0.33952(7) 0.0199(7) Uani 1 1 d . . . C14 C 0.44117(15) 0.28683(19) 0.34930(8) 0.0222(8) Uani 1 1 d . . . C15 C 0.41075(15) 0.23866(19) 0.33181(8) 0.0250(8) Uani 1 1 d . . . H15 H 0.3764 0.2177 0.3390 0.030 Uiso 1 1 calc R . . C16 C 0.42959(16) 0.22096(19) 0.30447(8) 0.0250(8) Uani 1 1 d . . . C17 C 0.47990(15) 0.25255(19) 0.29452(8) 0.0242(8) Uani 1 1 d . . . H17 H 0.4930 0.2411 0.2757 0.029 Uiso 1 1 calc R . . C18 C 0.51190(15) 0.30016(19) 0.31101(8) 0.0225(8) Uani 1 1 d . . . C19 C 0.41581(14) 0.30541(19) 0.37894(8) 0.0255(8) Uani 1 1 d . . . H19 H 0.4421 0.3412 0.3880 0.031 Uiso 1 1 calc R . . C20 C 0.4146(2) 0.2411(2) 0.39860(9) 0.0440(11) Uani 1 1 d . . . H20A H 0.4035 0.2561 0.4181 0.066 Uiso 1 1 calc R . . H20B H 0.4528 0.2192 0.3992 0.066 Uiso 1 1 calc R . . H20C H 0.3866 0.2064 0.3913 0.066 Uiso 1 1 calc R . . C21 C 0.35728(16) 0.3397(2) 0.37695(9) 0.0345(9) Uani 1 1 d . . . H21A H 0.3301 0.3061 0.3682 0.052 Uiso 1 1 calc R . . H21B H 0.3597 0.3828 0.3651 0.052 Uiso 1 1 calc R . . H21C H 0.3439 0.3524 0.3963 0.052 Uiso 1 1 calc R . . C22 C 0.39774(16) 0.1677(2) 0.28496(9) 0.0299(9) Uani 1 1 d . . . H22 H 0.3932 0.1909 0.2657 0.036 Uiso 1 1 calc R . . C23 C 0.43431(19) 0.1005(2) 0.28046(10) 0.0408(11) Uani 1 1 d . . . H23A H 0.4700 0.1133 0.2704 0.061 Uiso 1 1 calc R . . H23B H 0.4127 0.0660 0.2689 0.061 Uiso 1 1 calc R . . H23C H 0.4436 0.0794 0.2992 0.061 Uiso 1 1 calc R . . C24 C 0.33881(18) 0.1480(2) 0.29518(10) 0.0417(11) Uani 1 1 d . . . H24A H 0.3417 0.1233 0.3137 0.063 Uiso 1 1 calc R . . H24B H 0.3205 0.1165 0.2810 0.063 Uiso 1 1 calc R . . H24C H 0.3156 0.1913 0.2975 0.063 Uiso 1 1 calc R . . C25 C 0.56540(16) 0.3342(2) 0.29841(9) 0.0268(9) Uani 1 1 d . . . H25 H 0.5804 0.3688 0.3130 0.032 Uiso 1 1 calc R . . C26 C 0.61297(18) 0.2785(2) 0.29296(11) 0.0425(11) Uani 1 1 d . . . H26A H 0.6188 0.2500 0.3104 0.064 Uiso 1 1 calc R . . H26B H 0.6489 0.3029 0.2879 0.064 Uiso 1 1 calc R . . H26C H 0.6014 0.2471 0.2771 0.064 Uiso 1 1 calc R . . C27 C 0.55214(18) 0.3761(2) 0.27112(8) 0.0339(9) Uani 1 1 d . . . H27A H 0.5428 0.3429 0.2555 0.051 Uiso 1 1 calc R . . H27B H 0.5858 0.4046 0.2657 0.051 Uiso 1 1 calc R . . H27C H 0.5193 0.4078 0.2746 0.051 Uiso 1 1 calc R . . C28 C 0.63760(13) 0.33371(16) 0.41812(7) 0.0147(7) Uani 1 1 d . . . C29 C 0.69467(14) 0.32093(17) 0.40882(7) 0.0191(7) Uani 1 1 d . . . C30 C 0.73013(14) 0.27764(17) 0.42525(7) 0.0200(7) Uani 1 1 d . . . H30 H 0.7681 0.2682 0.4187 0.024 Uiso 1 1 calc R . . C31 C 0.71177(14) 0.24718(19) 0.45138(8) 0.0187(8) Uani 1 1 d . . . C32 C 0.65711(14) 0.26464(18) 0.46091(8) 0.0217(8) Uani 1 1 d . . . H32 H 0.6446 0.2468 0.4790 0.026 Uiso 1 1 calc R . . C33 C 0.61944(14) 0.30757(17) 0.44494(7) 0.0162(7) Uani 1 1 d . . . C34 C 0.71732(15) 0.35613(18) 0.38136(8) 0.0238(8) Uani 1 1 d . . . H34 H 0.6878 0.3916 0.3750 0.029 Uiso 1 1 calc R . . C35 C 0.7253(2) 0.3033(2) 0.35692(9) 0.0417(11) Uani 1 1 d . . . H35A H 0.7543 0.2679 0.3624 0.063 Uiso 1 1 calc R . . H35B H 0.7381 0.3287 0.3396 0.063 Uiso 1 1 calc R . . H35C H 0.6887 0.2792 0.3530 0.063 Uiso 1 1 calc R . . C36 C 0.77315(17) 0.3974(2) 0.38740(10) 0.0404(11) Uani 1 1 d . . . H36A H 0.8026 0.3644 0.3945 0.061 Uiso 1 1 calc R . . H36B H 0.7658 0.4342 0.4020 0.061 Uiso 1 1 calc R . . H36C H 0.7866 0.4200 0.3696 0.061 Uiso 1 1 calc R . . C37 C 0.75068(15) 0.19757(19) 0.46879(8) 0.0221(8) Uani 1 1 d . . . H37 H 0.7327 0.1911 0.4882 0.027 Uiso 1 1 calc R . . C38 C 0.75434(19) 0.12427(19) 0.45469(10) 0.0375(11) Uani 1 1 d . . . H38A H 0.7161 0.1023 0.4544 0.056 Uiso 1 1 calc R . . H38B H 0.7808 0.0940 0.4657 0.056 Uiso 1 1 calc R . . H38C H 0.7685 0.1294 0.4349 0.056 Uiso 1 1 calc R . . C39 C 0.81051(15) 0.2288(2) 0.47343(8) 0.0304(9) Uani 1 1 d . . . H39A H 0.8313 0.2296 0.4551 0.046 Uiso 1 1 calc R . . H39B H 0.8316 0.1993 0.4873 0.046 Uiso 1 1 calc R . . H39C H 0.8071 0.2775 0.4809 0.046 Uiso 1 1 calc R . . C40 C 0.56120(15) 0.32668(19) 0.45802(8) 0.0226(8) Uani 1 1 d . . . H40 H 0.5425 0.3629 0.4453 0.027 Uiso 1 1 calc R . . C41 C 0.52182(16) 0.2628(2) 0.45989(10) 0.0350(10) Uani 1 1 d . . . H41A H 0.5385 0.2273 0.4730 0.052 Uiso 1 1 calc R . . H41B H 0.5172 0.2418 0.4407 0.052 Uiso 1 1 calc R . . H41C H 0.4842 0.2778 0.4672 0.052 Uiso 1 1 calc R . . C42 C 0.56882(16) 0.3602(2) 0.48808(9) 0.0303(9) Uani 1 1 d . . . H42A H 0.5318 0.3786 0.4949 0.045 Uiso 1 1 calc R . . H42B H 0.5966 0.3993 0.4870 0.045 Uiso 1 1 calc R . . H42C H 0.5829 0.3239 0.5016 0.045 Uiso 1 1 calc R . . C43 C 0.59061(13) -0.08182(17) 0.37465(8) 0.0181(7) Uani 1 1 d . . . C44 C 0.63178(14) -0.11885(17) 0.35745(7) 0.0186(7) Uani 1 1 d . . . C45 C 0.63470(15) -0.19325(19) 0.35729(8) 0.0243(8) Uani 1 1 d . . . C46 C 0.59474(16) -0.23027(18) 0.37350(9) 0.0278(8) Uani 1 1 d . . . H46 H 0.5961 -0.2809 0.3733 0.033 Uiso 1 1 calc R . . C47 C 0.55287(14) -0.19743(17) 0.39003(8) 0.0202(8) Uani 1 1 d . . . C48 C 0.55170(14) -0.12210(17) 0.39079(7) 0.0178(7) Uani 1 1 d . . . C49 C 0.67927(16) -0.23383(19) 0.34003(9) 0.0316(9) Uani 1 1 d . . . H49 H 0.7049 -0.1981 0.3304 0.038 Uiso 1 1 calc R . . C50 C 0.71664(18) -0.2803(2) 0.35943(11) 0.0429(11) Uani 1 1 d . . . H50A H 0.7300 -0.2521 0.3759 0.064 Uiso 1 1 calc R . . H50B H 0.7499 -0.2977 0.3485 0.064 Uiso 1 1 calc R . . H50C H 0.6941 -0.3210 0.3664 0.064 Uiso 1 1 calc R . . C51 C 0.6509(2) -0.2796(2) 0.31610(11) 0.0467(12) Uani 1 1 d . . . H51A H 0.6253 -0.3150 0.3249 0.070 Uiso 1 1 calc R . . H51B H 0.6808 -0.3041 0.3050 0.070 Uiso 1 1 calc R . . H51C H 0.6286 -0.2487 0.3032 0.070 Uiso 1 1 calc R . . C52 C 0.51079(15) -0.24343(18) 0.40765(8) 0.0252(8) Uani 1 1 d . . . H52 H 0.4817 -0.2108 0.4165 0.030 Uiso 1 1 calc R . . C53 C 0.54219(18) -0.2812(2) 0.43207(10) 0.0397(10) Uani 1 1 d . . . H53A H 0.5150 -0.3113 0.4427 0.060 Uiso 1 1 calc R . . H53B H 0.5588 -0.2457 0.4451 0.060 Uiso 1 1 calc R . . H53C H 0.5730 -0.3110 0.4241 0.060 Uiso 1 1 calc R . . C54 C 0.47847(19) -0.2968(2) 0.38860(9) 0.0400(11) Uani 1 1 d . . . H54A H 0.5057 -0.3314 0.3806 0.060 Uiso 1 1 calc R . . H54B H 0.4595 -0.2712 0.3728 0.060 Uiso 1 1 calc R . . H54C H 0.4495 -0.3218 0.4002 0.060 Uiso 1 1 calc R . . C55 C 0.67159(14) -0.07270(18) 0.33981(8) 0.0207(7) Uani 1 1 d . . . C56 C 0.72372(15) -0.04767(18) 0.35099(8) 0.0211(8) Uani 1 1 d . . . C57 C 0.75685(15) 0.0002(2) 0.33483(8) 0.0260(8) Uani 1 1 d . . . H57 H 0.7917 0.0177 0.3428 0.031 Uiso 1 1 calc R . . C58 C 0.74050(17) 0.0229(2) 0.30756(8) 0.0280(9) Uani 1 1 d . . . C59 C 0.68968(17) -0.0041(2) 0.29669(8) 0.0302(9) Uani 1 1 d . . . H59 H 0.6779 0.0105 0.2780 0.036 Uiso 1 1 calc R . . C60 C 0.65514(16) -0.05123(19) 0.31159(8) 0.0244(8) Uani 1 1 d . . . C61 C 0.74649(15) -0.07317(19) 0.38007(8) 0.0246(8) Uani 1 1 d . . . H61 H 0.7165 -0.1050 0.3887 0.030 Uiso 1 1 calc R . . C62 C 0.75706(18) -0.0130(2) 0.40134(9) 0.0348(10) Uani 1 1 d . . . H62A H 0.7693 -0.0329 0.4199 0.052 Uiso 1 1 calc R . . H62B H 0.7215 0.0143 0.4040 0.052 Uiso 1 1 calc R . . H62C H 0.7872 0.0186 0.3939 0.052 Uiso 1 1 calc R . . C63 C 0.80129(16) -0.1180(2) 0.37634(10) 0.0359(10) Uani 1 1 d . . . H63A H 0.8327 -0.0874 0.3696 0.054 Uiso 1 1 calc R . . H63B H 0.7943 -0.1559 0.3622 0.054 Uiso 1 1 calc R . . H63C H 0.8119 -0.1394 0.3949 0.054 Uiso 1 1 calc R . . C64 C 0.77512(18) 0.0770(2) 0.28979(9) 0.0365(10) Uani 1 1 d . . . H64 H 0.7755 0.0592 0.2695 0.044 Uiso 1 1 calc R . . C65 C 0.7457(3) 0.1480(3) 0.28945(14) 0.084(2) Uani 1 1 d . . . H65A H 0.7058 0.1420 0.2831 0.126 Uiso 1 1 calc R . . H65B H 0.7658 0.1800 0.2761 0.126 Uiso 1 1 calc R . . H65C H 0.7462 0.1685 0.3089 0.126 Uiso 1 1 calc R . . C66 C 0.8373(2) 0.0833(3) 0.29930(11) 0.076(2) Uani 1 1 d . . . H66A H 0.8389 0.1031 0.3188 0.114 Uiso 1 1 calc R . . H66B H 0.8581 0.1148 0.2860 0.114 Uiso 1 1 calc R . . H66C H 0.8553 0.0359 0.2992 0.114 Uiso 1 1 calc R . . C67 C 0.60017(18) -0.0809(2) 0.29780(9) 0.0342(10) Uani 1 1 d . . . H67 H 0.5854 -0.1201 0.3105 0.041 Uiso 1 1 calc R . . C68 C 0.55337(19) -0.0232(2) 0.29586(10) 0.0429(11) Uani 1 1 d . . . H68A H 0.5646 0.0127 0.2816 0.064 Uiso 1 1 calc R . . H68B H 0.5487 -0.0003 0.3147 0.064 Uiso 1 1 calc R . . H68C H 0.5169 -0.0452 0.2901 0.064 Uiso 1 1 calc R . . C69 C 0.6126(2) -0.1126(2) 0.26825(10) 0.0486(12) Uani 1 1 d . . . H69A H 0.6195 -0.0741 0.2544 0.073 Uiso 1 1 calc R . . H69B H 0.5795 -0.1411 0.2619 0.073 Uiso 1 1 calc R . . H69C H 0.6467 -0.1432 0.2694 0.073 Uiso 1 1 calc R . . C70 C 0.50907(14) -0.08219(17) 0.40946(8) 0.0197(7) Uani 1 1 d . . . C71 C 0.45536(14) -0.05991(17) 0.39876(7) 0.0186(7) Uani 1 1 d . . . C72 C 0.42011(15) -0.01767(18) 0.41572(8) 0.0211(8) Uani 1 1 d . . . H72 H 0.3842 -0.0025 0.4081 0.025 Uiso 1 1 calc R . . C73 C 0.43509(14) 0.00334(18) 0.44340(8) 0.0201(8) Uani 1 1 d . . . C74 C 0.48771(14) -0.02105(17) 0.45439(8) 0.0185(7) Uani 1 1 d . . . H74 H 0.4984 -0.0084 0.4735 0.022 Uiso 1 1 calc R . . C75 C 0.52503(14) -0.06362(17) 0.43793(7) 0.0175(7) Uani 1 1 d . . . C76 C 0.43404(15) -0.0845(2) 0.36906(8) 0.0249(9) Uani 1 1 d . . . H76 H 0.4651 -0.1139 0.3600 0.030 Uiso 1 1 calc R . . C77 C 0.42151(17) -0.0217(2) 0.34912(9) 0.0331(10) Uani 1 1 d . . . H77A H 0.4104 -0.0396 0.3301 0.050 Uiso 1 1 calc R . . H77B H 0.4560 0.0080 0.3473 0.050 Uiso 1 1 calc R . . H77C H 0.3900 0.0068 0.3571 0.050 Uiso 1 1 calc R . . C78 C 0.38016(17) -0.1317(2) 0.37203(9) 0.0366(10) Uani 1 1 d . . . H78A H 0.3890 -0.1728 0.3843 0.055 Uiso 1 1 calc R . . H78B H 0.3682 -0.1483 0.3529 0.055 Uiso 1 1 calc R . . H78C H 0.3490 -0.1039 0.3808 0.055 Uiso 1 1 calc R . . C79 C 0.39605(15) 0.04962(19) 0.46214(8) 0.0225(8) Uani 1 1 d . . . H79 H 0.3588 0.0562 0.4517 0.027 Uiso 1 1 calc R . . C80 C 0.42312(18) 0.12391(19) 0.46660(10) 0.0345(10) Uani 1 1 d . . . H80A H 0.4594 0.1190 0.4772 0.052 Uiso 1 1 calc R . . H80B H 0.3966 0.1540 0.4777 0.052 Uiso 1 1 calc R . . H80C H 0.4305 0.1460 0.4478 0.052 Uiso 1 1 calc R . . C81 C 0.38306(16) 0.01563(19) 0.49097(8) 0.0283(8) Uani 1 1 d . . . H81A H 0.4187 0.0110 0.5021 0.042 Uiso 1 1 calc R . . H81B H 0.3662 -0.0317 0.4879 0.042 Uiso 1 1 calc R . . H81C H 0.3558 0.0456 0.5016 0.042 Uiso 1 1 calc R . . C82 C 0.58103(15) -0.0889(2) 0.45103(8) 0.0230(8) Uani 1 1 d . . . H82 H 0.5973 -0.1266 0.4382 0.028 Uiso 1 1 calc R . . C83 C 0.62469(17) -0.0295(2) 0.45325(10) 0.0385(10) Uani 1 1 d . . . H83A H 0.6390 -0.0177 0.4340 0.058 Uiso 1 1 calc R . . H83B H 0.6568 -0.0450 0.4654 0.058 Uiso 1 1 calc R . . H83C H 0.6066 0.0127 0.4618 0.058 Uiso 1 1 calc R . . C84 C 0.5709(2) -0.1225(2) 0.48112(10) 0.0450(13) Uani 1 1 d . . . H84A H 0.5597 -0.0852 0.4948 0.067 Uiso 1 1 calc R . . H84B H 0.6064 -0.1455 0.4877 0.067 Uiso 1 1 calc R . . H84C H 0.5402 -0.1582 0.4798 0.067 Uiso 1 1 calc R . . C91 C 0.64375(9) 0.13049(14) 0.37844(9) 0.0492(12) Uani 1 1 d GU . . H91 H 0.6844 0.1347 0.3798 0.059 Uiso 0.83 1 calc PR . . C92 C 0.61737(15) 0.12992(14) 0.35155(7) 0.068(2) Uani 1 1 d G . . H92 H 0.6400 0.1337 0.3346 0.082 Uiso 0.83 1 calc PR . . C93 C 0.55792(16) 0.12378(14) 0.34952(7) 0.0528(14) Uani 1 1 d G . . H93 H 0.5399 0.1234 0.3311 0.063 Uiso 0.83 1 calc PR . . C94 C 0.52486(10) 0.11820(14) 0.37439(9) 0.0510(14) Uani 1 1 d G . . H94 H 0.4842 0.1140 0.3730 0.061 Uiso 0.83 1 calc PR . . C95 C 0.55124(14) 0.11877(14) 0.40128(7) 0.0567(16) Uani 1 1 d G . . H95 H 0.5286 0.1150 0.4183 0.068 Uiso 0.83 1 calc PR . . C96 C 0.61069(14) 0.12491(15) 0.40331(6) 0.0474(12) Uani 1 1 d GU . . H96 H 0.6287 0.1253 0.4217 0.057 Uiso 0.83 1 calc PR . . Mn3 Mn 0.58595(2) 0.77922(3) 0.622763(11) 0.01916(12) Uani 1 1 d . . . Mn4 Mn 0.57398(2) 0.96892(3) 0.625101(12) 0.02041(12) Uani 1 1 d . . . C101 C 0.59572(13) 0.66914(16) 0.62194(8) 0.0150(7) Uani 1 1 d . . . C102 C 0.56437(14) 0.62576(17) 0.60222(7) 0.0163(7) Uani 1 1 d . . . C103 C 0.57000(14) 0.55085(17) 0.60199(8) 0.0171(7) Uani 1 1 d . . . C104 C 0.60634(14) 0.52019(16) 0.62200(8) 0.0196(7) Uani 1 1 d . . . H104 H 0.6099 0.4697 0.6221 0.024 Uiso 1 1 calc R . . C105 C 0.63817(14) 0.55906(17) 0.64213(7) 0.0177(7) Uani 1 1 d . . . C106 C 0.63284(14) 0.63390(17) 0.64137(7) 0.0176(7) Uani 1 1 d . . . C107 C 0.53682(15) 0.50484(17) 0.58119(8) 0.0212(8) Uani 1 1 d . . . H107 H 0.5084 0.5360 0.5710 0.025 Uiso 1 1 calc R . . C108 C 0.50300(16) 0.44605(19) 0.59697(9) 0.0305(9) Uani 1 1 d . . . H10A H 0.5299 0.4105 0.6046 0.046 Uiso 1 1 calc R . . H10B H 0.4764 0.4230 0.5835 0.046 Uiso 1 1 calc R . . H10C H 0.4811 0.4672 0.6129 0.046 Uiso 1 1 calc R . . C109 C 0.57647(18) 0.4722(2) 0.55848(9) 0.0326(10) Uani 1 1 d . . . H10D H 0.5967 0.5104 0.5482 0.049 Uiso 1 1 calc R . . H10E H 0.5536 0.4443 0.5448 0.049 Uiso 1 1 calc R . . H10F H 0.6046 0.4410 0.5679 0.049 Uiso 1 1 calc R . . C110 C 0.67557(15) 0.51942(18) 0.66365(8) 0.0237(8) Uani 1 1 d . . . H110 H 0.6951 0.5559 0.6760 0.028 Uiso 1 1 calc R . . C111 C 0.72290(16) 0.4755(2) 0.64860(9) 0.0296(9) Uani 1 1 d . . . H11D H 0.7051 0.4379 0.6369 0.044 Uiso 1 1 calc R . . H11E H 0.7479 0.4537 0.6632 0.044 Uiso 1 1 calc R . . H11F H 0.7458 0.5068 0.6362 0.044 Uiso 1 1 calc R . . C112 C 0.64122(18) 0.4710(2) 0.68353(9) 0.0360(10) Uani 1 1 d . . . H11G H 0.6106 0.4987 0.6928 0.054 Uiso 1 1 calc R . . H11H H 0.6667 0.4511 0.6983 0.054 Uiso 1 1 calc R . . H11I H 0.6242 0.4322 0.6723 0.054 Uiso 1 1 calc R . . C113 C 0.52330(14) 0.66428(16) 0.58238(7) 0.0157(7) Uani 1 1 d . . . C114 C 0.54165(14) 0.69174(18) 0.55540(7) 0.0183(7) Uani 1 1 d . . . C115 C 0.50501(14) 0.73517(17) 0.53977(7) 0.0167(7) Uani 1 1 d . . . H115 H 0.5180 0.7545 0.5220 0.020 Uiso 1 1 calc R . . C116 C 0.44975(14) 0.75155(18) 0.54920(7) 0.0185(7) Uani 1 1 d . . . C117 C 0.43105(14) 0.72116(17) 0.57474(7) 0.0176(7) Uani 1 1 d . . . H117 H 0.3929 0.7302 0.5810 0.021 Uiso 1 1 calc R . . C118 C 0.46647(14) 0.67763(16) 0.59153(7) 0.0159(7) Uani 1 1 d . . . C119 C 0.59987(15) 0.67161(19) 0.54275(7) 0.0190(8) Uani 1 1 d . . . H119 H 0.6166 0.6334 0.5552 0.023 Uiso 1 1 calc R . . C120 C 0.64179(16) 0.7351(2) 0.54327(9) 0.0288(9) Uani 1 1 d . . . H12D H 0.6248 0.7754 0.5328 0.043 Uiso 1 1 calc R . . H12E H 0.6780 0.7213 0.5340 0.043 Uiso 1 1 calc R . . H12F H 0.6492 0.7491 0.5633 0.043 Uiso 1 1 calc R . . C121 C 0.59477(16) 0.6413(2) 0.51224(8) 0.0299(9) Uani 1 1 d . . . H12G H 0.5680 0.6009 0.5123 0.045 Uiso 1 1 calc R . . H12H H 0.6326 0.6251 0.5057 0.045 Uiso 1 1 calc R . . H12I H 0.5804 0.6784 0.4992 0.045 Uiso 1 1 calc R . . C122 C 0.41118(15) 0.80134(19) 0.53185(8) 0.0225(8) Uani 1 1 d . . . H122 H 0.4302 0.8097 0.5128 0.027 Uiso 1 1 calc R . . C123 C 0.40565(19) 0.87416(19) 0.54698(9) 0.0326(10) Uani 1 1 d . . . H12J H 0.3819 0.9061 0.5352 0.049 Uiso 1 1 calc R . . H12K H 0.4439 0.8951 0.5495 0.049 Uiso 1 1 calc R . . H12L H 0.3876 0.8677 0.5659 0.049 Uiso 1 1 calc R . . C124 C 0.35262(15) 0.7691(2) 0.52599(8) 0.0294(9) Uani 1 1 d . . . H12M H 0.3573 0.7204 0.5187 0.044 Uiso 1 1 calc R . . H12N H 0.3324 0.7980 0.5116 0.044 Uiso 1 1 calc R . . H12O H 0.3302 0.7681 0.5439 0.044 Uiso 1 1 calc R . . C125 C 0.44221(14) 0.64305(18) 0.61879(7) 0.0204(8) Uani 1 1 d . . . H125 H 0.4731 0.6124 0.6273 0.025 Uiso 1 1 calc R . . C126 C 0.42558(17) 0.6986(2) 0.64124(8) 0.0308(9) Uani 1 1 d . . . H12P H 0.4592 0.7280 0.6459 0.046 Uiso 1 1 calc R . . H12Q H 0.4119 0.6745 0.6587 0.046 Uiso 1 1 calc R . . H12R H 0.3949 0.7290 0.6335 0.046 Uiso 1 1 calc R . . C127 C 0.39086(16) 0.5945(2) 0.61148(9) 0.0298(9) Uani 1 1 d . . . H12S H 0.3586 0.6237 0.6047 0.045 Uiso 1 1 calc R . . H12T H 0.3792 0.5681 0.6287 0.045 Uiso 1 1 calc R . . H12U H 0.4020 0.5608 0.5963 0.045 Uiso 1 1 calc R . . C128 C 0.66655(13) 0.68108(17) 0.66182(7) 0.0157(7) Uani 1 1 d . . . C129 C 0.64538(15) 0.6974(2) 0.68928(7) 0.0228(8) Uani 1 1 d . . . C130 C 0.67635(16) 0.7452(2) 0.70651(8) 0.0278(8) Uani 1 1 d . . . H130 H 0.6619 0.7564 0.7251 0.033 Uiso 1 1 calc R . . C131 C 0.72734(16) 0.77688(19) 0.69754(8) 0.0229(8) Uani 1 1 d . . . C132 C 0.74823(15) 0.75812(18) 0.67037(8) 0.0228(8) Uani 1 1 d . . . H132 H 0.7833 0.7786 0.6639 0.027 Uiso 1 1 calc R . . C133 C 0.71936(14) 0.71023(18) 0.65241(7) 0.0185(7) Uani 1 1 d . . . C134 C 0.59013(16) 0.6647(2) 0.70073(8) 0.0277(9) Uani 1 1 d . . . H134 H 0.5775 0.6269 0.6869 0.033 Uiso 1 1 calc R . . C135 C 0.54237(16) 0.7198(2) 0.70289(9) 0.0330(9) Uani 1 1 d . . . H13A H 0.5078 0.6974 0.7109 0.049 Uiso 1 1 calc R . . H13B H 0.5337 0.7386 0.6836 0.049 Uiso 1 1 calc R . . H13C H 0.5547 0.7589 0.7155 0.049 Uiso 1 1 calc R . . C136 C 0.59952(18) 0.6297(2) 0.73008(9) 0.0351(10) Uani 1 1 d . . . H13D H 0.6301 0.5940 0.7286 0.053 Uiso 1 1 calc R . . H13E H 0.5638 0.6066 0.7363 0.053 Uiso 1 1 calc R . . H13F H 0.6106 0.6662 0.7442 0.053 Uiso 1 1 calc R . . C137 C 0.75627(17) 0.8307(2) 0.71699(9) 0.0310(9) Uani 1 1 d . . . H137 H 0.7565 0.8095 0.7368 0.037 Uiso 1 1 calc R . . C138 C 0.8175(2) 0.8476(3) 0.70971(13) 0.079(2) Uani 1 1 d . . . H13G H 0.8396 0.8032 0.7083 0.118 Uiso 1 1 calc R . . H13H H 0.8341 0.8777 0.7249 0.118 Uiso 1 1 calc R . . H13I H 0.8191 0.8730 0.6913 0.118 Uiso 1 1 calc R . . C139 C 0.7195(2) 0.8974(3) 0.71862(12) 0.0607(15) Uani 1 1 d . . . H13J H 0.7340 0.9285 0.7340 0.091 Uiso 1 1 calc R . . H13K H 0.6796 0.8840 0.7228 0.091 Uiso 1 1 calc R . . H13L H 0.7211 0.9226 0.7001 0.091 Uiso 1 1 calc R . . C140 C 0.74548(14) 0.69015(17) 0.62382(8) 0.0211(7) Uani 1 1 d . . . H140 H 0.7182 0.6572 0.6138 0.025 Uiso 1 1 calc R . . C141 C 0.80265(15) 0.6505(2) 0.62790(9) 0.0295(9) Uani 1 1 d . . . H14A H 0.8194 0.6397 0.6090 0.044 Uiso 1 1 calc R . . H14B H 0.7958 0.6059 0.6384 0.044 Uiso 1 1 calc R . . H14C H 0.8293 0.6805 0.6389 0.044 Uiso 1 1 calc R . . C142 C 0.75500(16) 0.7550(2) 0.60425(8) 0.0301(9) Uani 1 1 d . . . H14D H 0.7178 0.7770 0.5997 0.045 Uiso 1 1 calc R . . H14E H 0.7737 0.7397 0.5864 0.045 Uiso 1 1 calc R . . H14F H 0.7795 0.7898 0.6142 0.045 Uiso 1 1 calc R . . C143 C 0.57139(14) 1.08014(17) 0.62505(8) 0.0184(7) Uani 1 1 d . . . C144 C 0.53035(14) 1.11756(17) 0.64105(7) 0.0178(7) Uani 1 1 d . . . C145 C 0.52654(15) 1.19310(18) 0.64044(8) 0.0211(8) Uani 1 1 d . . . C146 C 0.56596(14) 1.22910(18) 0.62359(8) 0.0226(7) Uani 1 1 d . . . H146 H 0.5641 1.2797 0.6231 0.027 Uiso 1 1 calc R . . C147 C 0.60867(15) 1.19538(18) 0.60707(8) 0.0218(8) Uani 1 1 d . . . C148 C 0.61059(13) 1.12049(18) 0.60773(7) 0.0185(7) Uani 1 1 d . . . C149 C 0.48133(16) 1.23457(18) 0.65738(8) 0.0266(8) Uani 1 1 d . . . H149 H 0.4565 1.1992 0.6677 0.032 Uiso 1 1 calc R . . C150 C 0.50884(18) 1.2833(2) 0.68020(10) 0.0386(11) Uani 1 1 d . . . H15A H 0.5353 1.2553 0.6922 0.058 Uiso 1 1 calc R . . H15B H 0.4787 1.3039 0.6924 0.058 Uiso 1 1 calc R . . H15C H 0.5301 1.3217 0.6706 0.058 Uiso 1 1 calc R . . C151 C 0.44255(17) 1.2787(2) 0.63746(9) 0.0346(10) Uani 1 1 d . . . H15D H 0.4649 1.3177 0.6289 0.052 Uiso 1 1 calc R . . H15E H 0.4105 1.2985 0.6486 0.052 Uiso 1 1 calc R . . H15F H 0.4275 1.2480 0.6221 0.052 Uiso 1 1 calc R . . C152 C 0.64755(15) 1.24019(18) 0.58850(8) 0.0265(8) Uani 1 1 d . . . H152 H 0.6760 1.2074 0.5792 0.032 Uiso 1 1 calc R . . C153 C 0.68152(19) 1.2953(2) 0.60597(10) 0.0438(11) Uani 1 1 d . . . H15G H 0.7083 1.3205 0.5932 0.066 Uiso 1 1 calc R . . H15H H 0.7032 1.2711 0.6212 0.066 Uiso 1 1 calc R . . H15I H 0.6548 1.3296 0.6146 0.066 Uiso 1 1 calc R . . C154 C 0.61440(18) 1.2780(2) 0.56421(9) 0.0355(10) Uani 1 1 d . . . H15J H 0.5936 1.2425 0.5527 0.053 Uiso 1 1 calc R . . H15K H 0.6415 1.3038 0.5518 0.053 Uiso 1 1 calc R . . H15L H 0.5869 1.3118 0.5726 0.053 Uiso 1 1 calc R . . C155 C 0.49010(14) 1.07281(17) 0.65962(8) 0.0200(8) Uani 1 1 d . . . C156 C 0.50676(14) 1.05452(19) 0.68777(8) 0.0214(8) Uani 1 1 d . . . C157 C 0.47215(15) 1.0085(2) 0.70364(8) 0.0263(8) Uani 1 1 d . . . H157 H 0.4837 0.9960 0.7226 0.032 Uiso 1 1 calc R . . C158 C 0.42123(16) 0.9801(2) 0.69282(9) 0.0302(9) Uani 1 1 d . . . C159 C 0.40468(16) 1.0013(2) 0.66529(8) 0.0272(8) Uani 1 1 d . . . H159 H 0.3696 0.9835 0.6577 0.033 Uiso 1 1 calc R . . C160 C 0.43768(15) 1.04789(19) 0.64827(8) 0.0226(8) Uani 1 1 d . . . C161 C 0.56009(16) 1.0856(2) 0.70204(9) 0.0268(9) Uani 1 1 d . . . H161 H 0.5753 1.1237 0.6890 0.032 Uiso 1 1 calc R . . C162 C 0.60694(16) 1.0305(2) 0.70557(9) 0.0328(9) Uani 1 1 d . . . H16A H 0.5918 0.9894 0.7162 0.049 Uiso 1 1 calc R . . H16B H 0.6392 1.0514 0.7163 0.049 Uiso 1 1 calc R . . H16C H 0.6202 1.0149 0.6865 0.049 Uiso 1 1 calc R . . C163 C 0.54644(19) 1.1209(2) 0.73137(8) 0.0389(10) Uani 1 1 d . . . H16D H 0.5346 1.0842 0.7452 0.058 Uiso 1 1 calc R . . H16E H 0.5152 1.1555 0.7289 0.058 Uiso 1 1 calc R . . H16F H 0.5808 1.1454 0.7386 0.058 Uiso 1 1 calc R . . C164 C 0.38606(19) 0.9287(2) 0.71108(11) 0.0447(11) Uani 1 1 d . . . H164 H 0.3965 0.9398 0.7315 0.054 Uiso 1 1 calc R . . C165 C 0.4051(2) 0.8520(3) 0.70617(13) 0.0671(16) Uani 1 1 d . . . H16G H 0.3838 0.8203 0.7191 0.101 Uiso 1 1 calc R . . H16H H 0.4464 0.8478 0.7101 0.101 Uiso 1 1 calc R . . H16I H 0.3975 0.8385 0.6861 0.101 Uiso 1 1 calc R . . C166 C 0.32235(17) 0.9388(2) 0.70927(9) 0.0416(11) Uani 1 1 d . . . H16J H 0.3129 0.9888 0.7132 0.062 Uiso 1 1 calc R . . H16K H 0.3034 0.9082 0.7236 0.062 Uiso 1 1 calc R . . H16L H 0.3090 0.9259 0.6899 0.062 Uiso 1 1 calc R . . C167 C 0.41583(16) 1.0717(2) 0.61917(8) 0.0276(9) Uani 1 1 d . . . H167 H 0.4451 1.1046 0.6106 0.033 Uiso 1 1 calc R . . C168 C 0.40753(19) 1.0096(2) 0.59845(9) 0.0389(11) Uani 1 1 d . . . H16M H 0.4443 0.9851 0.5956 0.058 Uiso 1 1 calc R . . H16N H 0.3935 1.0276 0.5799 0.058 Uiso 1 1 calc R . . H16O H 0.3794 0.9762 0.6065 0.058 Uiso 1 1 calc R . . C169 C 0.35885(17) 1.1129(2) 0.62190(11) 0.0413(11) Uani 1 1 d . . . H16P H 0.3465 1.1291 0.6028 0.062 Uiso 1 1 calc R . . H16Q H 0.3644 1.1543 0.6345 0.062 Uiso 1 1 calc R . . H16R H 0.3294 1.0816 0.6301 0.062 Uiso 1 1 calc R . . C170 C 0.65307(14) 1.07929(16) 0.58984(7) 0.0165(7) Uani 1 1 d . . . C171 C 0.63792(14) 1.05835(17) 0.56155(7) 0.0182(7) Uani 1 1 d . . . C172 C 0.67507(15) 1.01541(17) 0.54601(7) 0.0196(7) Uani 1 1 d . . . H172 H 0.6641 1.0008 0.5272 0.023 Uiso 1 1 calc R . . C173 C 0.72736(14) 0.99282(18) 0.55664(7) 0.0186(7) Uani 1 1 d . . . C174 C 0.74292(14) 1.01496(17) 0.58387(8) 0.0201(8) Uani 1 1 d . . . H174 H 0.7789 1.0001 0.5915 0.024 Uiso 1 1 calc R . . C175 C 0.70708(14) 1.05916(18) 0.60099(8) 0.0196(7) Uani 1 1 d . . . C176 C 0.58161(14) 1.0836(2) 0.54749(8) 0.0214(8) Uani 1 1 d . . . H176 H 0.5650 1.1217 0.5601 0.026 Uiso 1 1 calc R . . C177 C 0.53783(17) 1.0233(2) 0.54590(10) 0.0406(11) Uani 1 1 d . . . H17A H 0.5019 1.0413 0.5376 0.061 Uiso 1 1 calc R . . H17B H 0.5305 1.0048 0.5653 0.061 Uiso 1 1 calc R . . H17C H 0.5529 0.9849 0.5337 0.061 Uiso 1 1 calc R . . C178 C 0.5928(2) 1.1166(3) 0.51795(9) 0.0441(12) Uani 1 1 d . . . H17D H 0.6216 1.1545 0.5198 0.066 Uiso 1 1 calc R . . H17E H 0.5569 1.1367 0.5104 0.066 Uiso 1 1 calc R . . H17F H 0.6070 1.0798 0.5047 0.066 Uiso 1 1 calc R . . C179 C 0.76683(15) 0.94591(19) 0.53855(8) 0.0221(8) Uani 1 1 d . . . H179 H 0.8036 0.9393 0.5494 0.027 Uiso 1 1 calc R . . C180 C 0.74002(18) 0.87280(19) 0.53383(9) 0.0334(10) Uani 1 1 d . . . H18A H 0.7368 0.8480 0.5524 0.050 Uiso 1 1 calc R . . H18B H 0.7643 0.8449 0.5207 0.050 Uiso 1 1 calc R . . H18C H 0.7017 0.8784 0.5254 0.050 Uiso 1 1 calc R . . C181 C 0.78111(16) 0.9799(2) 0.50945(8) 0.0277(8) Uani 1 1 d . . . H18D H 0.7468 0.9796 0.4972 0.042 Uiso 1 1 calc R . . H18E H 0.8119 0.9528 0.5001 0.042 Uiso 1 1 calc R . . H18F H 0.7938 1.0293 0.5124 0.042 Uiso 1 1 calc R . . C182 C 0.72854(15) 1.0851(2) 0.62984(8) 0.0260(8) Uani 1 1 d . . . H182 H 0.6982 1.1171 0.6380 0.031 Uiso 1 1 calc R . . C183 C 0.73773(17) 1.0256(2) 0.65115(8) 0.0329(9) Uani 1 1 d . . . H18G H 0.7024 0.9975 0.6529 0.049 Uiso 1 1 calc R . . H18H H 0.7478 1.0458 0.6700 0.049 Uiso 1 1 calc R . . H18I H 0.7691 0.9948 0.6444 0.049 Uiso 1 1 calc R . . C184 C 0.78375(16) 1.1299(2) 0.62676(10) 0.0368(10) Uani 1 1 d . . . H18J H 0.7946 1.1492 0.6456 0.055 Uiso 1 1 calc R . . H18K H 0.7769 1.1692 0.6133 0.055 Uiso 1 1 calc R . . H18L H 0.8149 1.0997 0.6194 0.055 Uiso 1 1 calc R . . C91G C 0.52031(10) 0.86805(14) 0.61817(9) 0.0580(16) Uani 1 1 d G . . H91G H 0.4803 0.8642 0.6144 0.070 Uiso 0.83 1 calc PR . . C92G C 0.55906(17) 0.87339(13) 0.59545(6) 0.0544(15) Uani 1 1 d G . . H92G H 0.5455 0.8732 0.5761 0.065 Uiso 0.83 1 calc PR . . C93G C 0.61764(15) 0.87901(13) 0.60100(7) 0.0566(16) Uani 1 1 d G . . H93G H 0.6441 0.8827 0.5855 0.068 Uiso 0.83 1 calc PR . . C94G C 0.63747(10) 0.87930(13) 0.62927(9) 0.0503(14) Uani 1 1 d G . . H94G H 0.6775 0.8831 0.6331 0.060 Uiso 0.83 1 calc PR . . C95G C 0.59873(17) 0.87396(14) 0.65199(6) 0.0594(16) Uani 1 1 d G . . H95G H 0.6123 0.8742 0.6713 0.071 Uiso 0.83 1 calc PR . . C96G C 0.54015(15) 0.86834(14) 0.64644(8) 0.0541(15) Uani 1 1 d G . . H96G H 0.5137 0.8647 0.6620 0.065 Uiso 0.83 1 calc PR . . C201 C 0.7779(3) 0.5693(4) 0.29114(17) 0.087(2) Uani 1 1 d . . . C202 C 0.7410(4) 0.5585(5) 0.2674(2) 0.118(3) Uani 1 1 d . . . H202 H 0.7466 0.5808 0.2492 0.141 Uiso 1 1 calc R . . C203 C 0.6980(4) 0.5148(6) 0.2728(2) 0.136(4) Uani 1 1 d . . . H203 H 0.6728 0.5045 0.2572 0.163 Uiso 1 1 calc R . . C204 C 0.6852(4) 0.4806(4) 0.3002(2) 0.107(3) Uani 1 1 d . . . H204 H 0.6568 0.4445 0.3019 0.129 Uiso 1 1 calc R . . C205 C 0.7144(3) 0.5018(4) 0.32203(17) 0.091(2) Uani 1 1 d . . . H205 H 0.7037 0.4885 0.3411 0.109 Uiso 1 1 calc R . . C206 C 0.7659(3) 0.5483(3) 0.31667(15) 0.0721(17) Uani 1 1 d . . . H206 H 0.7897 0.5622 0.3323 0.087 Uiso 1 1 calc R . . C207 C 0.8219(4) 0.6188(5) 0.2850(2) 0.146(4) Uani 1 1 d . . . H20D H 0.8570 0.5932 0.2795 0.218 Uiso 1 1 calc R . . H20E H 0.8294 0.6481 0.3021 0.218 Uiso 1 1 calc R . . H20F H 0.8098 0.6496 0.2690 0.218 Uiso 1 1 calc R . . C211 C 0.6158(2) 0.5721(3) 0.19425(12) 0.0576(14) Uani 1 1 d . . . H211 H 0.6288 0.5576 0.1757 0.069 Uiso 1 1 calc R . . C212 C 0.6438(3) 0.6258(4) 0.20763(13) 0.084(2) Uani 1 1 d . . . H212 H 0.6766 0.6474 0.1990 0.101 Uiso 1 1 calc R . . C213 C 0.6230(3) 0.6494(4) 0.23508(13) 0.0771(17) Uani 1 1 d . . . H213 H 0.6412 0.6888 0.2442 0.093 Uiso 1 1 calc R . . C214 C 0.5790(3) 0.6176(3) 0.24808(13) 0.0724(18) Uani 1 1 d . . . H214 H 0.5660 0.6333 0.2664 0.087 Uiso 1 1 calc R . . C215 C 0.5507(2) 0.5573(3) 0.23322(10) 0.0568(14) Uani 1 1 d . . . H215 H 0.5200 0.5327 0.2424 0.068 Uiso 1 1 calc R . . C216 C 0.5686(2) 0.5368(3) 0.20639(11) 0.0526(12) Uani 1 1 d . . . C217 C 0.5396(3) 0.4799(3) 0.19143(15) 0.085(2) Uani 1 1 d . . . H21D H 0.5256 0.4974 0.1728 0.127 Uiso 1 1 calc R . . H21E H 0.5070 0.4633 0.2030 0.127 Uiso 1 1 calc R . . H21F H 0.5664 0.4404 0.1883 0.127 Uiso 1 1 calc R . . C221 C 0.4403(3) 0.6864(3) 0.26471(11) 0.0652(15) Uani 1 1 d . . . H221 H 0.4713 0.7036 0.2534 0.078 Uiso 1 1 calc R . . C222 C 0.4060(4) 0.6327(4) 0.25453(16) 0.115(3) Uani 1 1 d . . . H222 H 0.4144 0.6119 0.2363 0.139 Uiso 1 1 calc R . . C223 C 0.3596(4) 0.6082(4) 0.27010(14) 0.113(3) Uani 1 1 d . . . H223 H 0.3351 0.5723 0.2625 0.136 Uiso 1 1 calc R . . C224 C 0.3497(3) 0.6367(3) 0.29662(12) 0.0736(17) Uani 1 1 d . . . H224 H 0.3186 0.6193 0.3079 0.088 Uiso 1 1 calc R . . C225 C 0.3837(2) 0.6901(3) 0.30718(11) 0.0545(13) Uani 1 1 d . . . H225 H 0.3757 0.7098 0.3256 0.065 Uiso 1 1 calc R . . C226 C 0.4296(2) 0.7157(2) 0.29155(9) 0.0444(11) Uani 1 1 d . . . C227 C 0.4684(2) 0.7719(3) 0.30378(12) 0.0600(14) Uani 1 1 d . . . H22A H 0.4834 0.8017 0.2881 0.090 Uiso 1 1 calc R . . H22B H 0.5005 0.7491 0.3139 0.090 Uiso 1 1 calc R . . H22C H 0.4467 0.8017 0.3173 0.090 Uiso 1 1 calc R . . C231 C 0.76978(16) 0.7599(2) 0.44987(8) 0.0286(9) Uani 1 1 d . . . C232 C 0.82263(16) 0.7925(2) 0.45106(8) 0.0288(9) Uani 1 1 d . . . H232 H 0.8246 0.8430 0.4526 0.035 Uiso 1 1 calc R . . C233 C 0.87345(17) 0.7533(2) 0.44998(8) 0.0292(9) Uani 1 1 d . . . H233 H 0.9097 0.7767 0.4503 0.035 Uiso 1 1 calc R . . C234 C 0.87035(17) 0.6795(2) 0.44840(8) 0.0293(9) Uani 1 1 d . . . H234 H 0.9047 0.6521 0.4478 0.035 Uiso 1 1 calc R . . C235 C 0.81793(18) 0.6456(2) 0.44769(9) 0.0336(9) Uani 1 1 d . . . H235 H 0.8160 0.5950 0.4465 0.040 Uiso 1 1 calc R . . C236 C 0.76760(17) 0.6860(2) 0.44866(9) 0.0325(9) Uani 1 1 d . . . H236 H 0.7313 0.6626 0.4485 0.039 Uiso 1 1 calc R . . C237 C 0.71464(18) 0.8032(2) 0.45074(10) 0.0425(11) Uani 1 1 d . . . H23D H 0.6982 0.8059 0.4313 0.064 Uiso 1 1 calc R . . H23E H 0.7231 0.8514 0.4577 0.064 Uiso 1 1 calc R . . H23F H 0.6871 0.7802 0.4637 0.064 Uiso 1 1 calc R . . C241 C 0.42500(15) 0.4876(2) 0.46605(9) 0.0272(8) Uani 1 1 d . . . C242 C 0.42589(14) 0.4549(2) 0.49330(8) 0.0253(8) Uani 1 1 d . . . H242 H 0.4217 0.4046 0.4946 0.030 Uiso 1 1 calc R . . C243 C 0.43266(16) 0.4941(2) 0.51809(9) 0.0306(9) Uani 1 1 d . . . H243 H 0.4333 0.4706 0.5362 0.037 Uiso 1 1 calc R . . C244 C 0.43851(16) 0.5668(2) 0.51678(8) 0.0259(8) Uani 1 1 d . . . H244 H 0.4431 0.5937 0.5340 0.031 Uiso 1 1 calc R . . C245 C 0.43769(16) 0.6007(2) 0.49036(9) 0.0298(9) Uani 1 1 d . . . H245 H 0.4416 0.6511 0.4893 0.036 Uiso 1 1 calc R . . C246 C 0.43126(15) 0.5616(2) 0.46564(8) 0.0273(8) Uani 1 1 d . . . H246 H 0.4311 0.5857 0.4476 0.033 Uiso 1 1 calc R . . C247 C 0.41781(18) 0.4458(2) 0.43890(9) 0.0367(10) Uani 1 1 d . . . H24D H 0.4526 0.4504 0.4271 0.055 Uiso 1 1 calc R . . H24E H 0.3846 0.4641 0.4282 0.055 Uiso 1 1 calc R . . H24F H 0.4115 0.3955 0.4436 0.055 Uiso 1 1 calc R . . C251 C 0.73636(15) 0.51225(19) 0.53385(9) 0.0260(8) Uani 1 1 d . . . C252 C 0.73654(15) 0.54565(19) 0.50749(9) 0.0272(8) Uani 1 1 d . . . H252 H 0.7410 0.5960 0.5067 0.033 Uiso 1 1 calc R . . C253 C 0.73040(15) 0.5074(2) 0.48199(9) 0.0269(8) Uani 1 1 d . . . H253 H 0.7305 0.5317 0.4640 0.032 Uiso 1 1 calc R . . C254 C 0.72420(15) 0.4339(2) 0.48273(9) 0.0285(9) Uani 1 1 d . . . H254 H 0.7200 0.4075 0.4654 0.034 Uiso 1 1 calc R . . C255 C 0.72422(16) 0.3995(2) 0.50898(8) 0.0286(9) Uani 1 1 d . . . H255 H 0.7200 0.3491 0.5097 0.034 Uiso 1 1 calc R . . C256 C 0.73041(16) 0.4381(2) 0.53450(9) 0.0296(9) Uani 1 1 d . . . H256 H 0.7306 0.4138 0.5525 0.036 Uiso 1 1 calc R . . C257 C 0.74196(18) 0.5541(2) 0.56173(9) 0.0367(10) Uani 1 1 d . . . H25A H 0.7473 0.6048 0.5573 0.055 Uiso 1 1 calc R . . H25B H 0.7752 0.5366 0.5726 0.055 Uiso 1 1 calc R . . H25C H 0.7070 0.5480 0.5733 0.055 Uiso 1 1 calc R . . C261 C 0.89350(16) 0.2608(2) 0.54891(8) 0.0272(8) Uani 1 1 d . . . C262 C 0.83907(17) 0.2915(2) 0.54752(8) 0.0304(9) Uani 1 1 d . . . H262 H 0.8357 0.3419 0.5462 0.036 Uiso 1 1 calc R . . C263 C 0.78997(17) 0.2505(2) 0.54809(8) 0.0302(9) Uani 1 1 d . . . H263 H 0.7534 0.2729 0.5470 0.036 Uiso 1 1 calc R . . C264 C 0.79330(17) 0.1775(2) 0.55020(8) 0.0308(9) Uani 1 1 d . . . H264 H 0.7594 0.1492 0.5505 0.037 Uiso 1 1 calc R . . C265 C 0.84680(17) 0.1461(2) 0.55182(9) 0.0330(9) Uani 1 1 d . . . H265 H 0.8498 0.0957 0.5536 0.040 Uiso 1 1 calc R . . C266 C 0.89623(17) 0.1874(2) 0.55086(9) 0.0351(10) Uani 1 1 d . . . H266 H 0.9327 0.1647 0.5516 0.042 Uiso 1 1 calc R . . C267 C 0.94817(19) 0.3040(2) 0.54837(11) 0.0460(12) Uani 1 1 d . . . H26D H 0.9702 0.2948 0.5660 0.069 Uiso 1 1 calc R . . H26E H 0.9387 0.3548 0.5473 0.069 Uiso 1 1 calc R . . H26F H 0.9712 0.2904 0.5315 0.069 Uiso 1 1 calc R . . C271 C 0.7812(3) 0.2953(4) 0.70266(14) 0.0804(19) Uani 1 1 d . . . C272 C 0.7573(3) 0.2885(5) 0.73065(15) 0.110(3) Uani 1 1 d . . . H272 H 0.7788 0.3023 0.7471 0.132 Uiso 1 1 calc R . . C273 C 0.7030(3) 0.2617(5) 0.73360(15) 0.127(3) Uani 1 1 d . . . H273 H 0.6870 0.2553 0.7523 0.152 Uiso 1 1 calc R . . C274 C 0.6706(3) 0.2438(4) 0.70909(15) 0.097(2) Uani 1 1 d . . . H274 H 0.6327 0.2254 0.7111 0.117 Uiso 1 1 calc R . . C275 C 0.6935(3) 0.2527(4) 0.68312(16) 0.093(2) Uani 1 1 d . . . H275 H 0.6715 0.2411 0.6665 0.112 Uiso 1 1 calc R . . C276 C 0.7491(3) 0.2788(3) 0.67971(14) 0.0764(17) Uani 1 1 d . . . H276 H 0.7644 0.2849 0.6609 0.092 Uiso 1 1 calc R . . C277 C 0.8415(3) 0.3233(5) 0.69935(16) 0.117(3) Uani 1 1 d . . . H27D H 0.8404 0.3699 0.6898 0.175 Uiso 1 1 calc R . . H27E H 0.8641 0.2899 0.6877 0.175 Uiso 1 1 calc R . . H27F H 0.8592 0.3282 0.7184 0.175 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.0219(3) 0.0132(3) 0.0279(3) -0.0007(3) -0.0005(2) 0.0004(2) Mn2 0.0236(3) 0.0123(3) 0.0291(3) -0.0007(2) -0.0002(2) 0.0000(2) C1 0.0105(15) 0.0164(16) 0.0191(18) -0.0010(15) 0.0034(14) -0.0015(12) C2 0.0126(16) 0.0201(18) 0.0181(17) -0.0029(14) 0.0039(13) -0.0003(13) C3 0.0163(17) 0.0143(16) 0.0232(19) 0.0029(14) 0.0000(14) -0.0003(13) C4 0.0162(16) 0.0168(17) 0.028(2) 0.0048(16) 0.0013(16) 0.0018(13) C5 0.0156(17) 0.0139(17) 0.0217(19) -0.0015(14) -0.0005(14) -0.0013(13) C6 0.0118(15) 0.0122(16) 0.0204(18) 0.0018(14) 0.0066(14) 0.0040(13) C7 0.0202(18) 0.0195(18) 0.029(2) 0.0016(15) -0.0034(15) 0.0024(14) C8 0.026(2) 0.029(2) 0.036(2) 0.0014(17) -0.0067(17) 0.0101(16) C9 0.036(2) 0.031(2) 0.035(2) 0.0129(18) 0.0005(18) 0.0023(18) C10 0.024(2) 0.0176(18) 0.035(2) -0.0009(16) -0.0079(17) 0.0062(15) C11 0.044(2) 0.024(2) 0.030(2) -0.0070(18) -0.0035(18) 0.0021(17) C12 0.033(2) 0.024(2) 0.039(2) -0.0036(18) -0.0128(19) -0.0063(17) C13 0.0170(18) 0.0215(18) 0.0214(19) -0.0033(15) -0.0029(15) 0.0071(14) C14 0.0210(18) 0.0211(19) 0.0244(19) 0.0008(15) -0.0024(15) -0.0042(15) C15 0.0200(19) 0.0254(19) 0.030(2) -0.0016(16) -0.0054(16) -0.0035(15) C16 0.0234(19) 0.0223(19) 0.029(2) -0.0003(16) -0.0062(16) 0.0018(15) C17 0.027(2) 0.0223(18) 0.0228(19) -0.0054(16) -0.0024(16) 0.0065(16) C18 0.0198(18) 0.0240(19) 0.0236(19) -0.0001(15) -0.0029(15) 0.0027(15) C19 0.0187(18) 0.0282(19) 0.030(2) -0.0099(17) 0.0040(17) -0.0007(15) C20 0.051(3) 0.047(3) 0.034(2) 0.009(2) 0.018(2) 0.017(2) C21 0.030(2) 0.035(2) 0.037(2) -0.0062(19) 0.0015(19) 0.0065(17) C22 0.031(2) 0.029(2) 0.030(2) -0.0076(17) -0.0116(18) -0.0050(17) C23 0.048(3) 0.035(2) 0.039(3) -0.017(2) -0.005(2) -0.007(2) C24 0.046(3) 0.038(2) 0.041(2) -0.012(2) -0.005(2) -0.020(2) C25 0.0205(19) 0.033(2) 0.026(2) -0.0085(18) 0.0022(16) -0.0003(16) C26 0.028(2) 0.047(3) 0.052(3) 0.001(2) 0.004(2) 0.001(2) C27 0.031(2) 0.043(2) 0.028(2) 0.0041(19) 0.0034(18) -0.0067(19) C28 0.0158(17) 0.0117(16) 0.0168(17) -0.0034(13) -0.0027(13) -0.0025(13) C29 0.0192(18) 0.0145(17) 0.0235(19) -0.0017(14) 0.0026(14) 0.0015(14) C30 0.0137(17) 0.0192(17) 0.0271(19) 0.0005(15) 0.0001(14) 0.0028(14) C31 0.0152(18) 0.0196(18) 0.0212(19) 0.0044(15) -0.0005(15) 0.0011(14) C32 0.0206(18) 0.0227(19) 0.0218(19) 0.0017(15) 0.0009(15) -0.0011(15) C33 0.0156(17) 0.0133(16) 0.0198(18) 0.0024(14) 0.0005(14) -0.0020(13) C34 0.0209(18) 0.0218(18) 0.029(2) 0.0084(16) 0.0018(16) 0.0056(14) C35 0.056(3) 0.035(2) 0.034(2) -0.0009(19) 0.018(2) 0.006(2) C36 0.027(2) 0.045(3) 0.049(3) 0.024(2) -0.0020(19) -0.0125(19) C37 0.0234(19) 0.0253(19) 0.0176(18) 0.0064(15) -0.0032(15) 0.0013(16) C38 0.041(3) 0.021(2) 0.050(3) 0.0097(19) -0.008(2) 0.0095(18) C39 0.023(2) 0.043(2) 0.025(2) 0.0039(18) -0.0004(16) 0.0121(18) C40 0.0199(18) 0.0235(19) 0.024(2) 0.0026(16) -0.0005(16) -0.0006(15) C41 0.020(2) 0.034(2) 0.051(3) -0.001(2) 0.0101(19) -0.0061(17) C42 0.020(2) 0.039(2) 0.031(2) -0.0051(19) 0.0058(17) 0.0127(17) C43 0.0153(16) 0.0143(17) 0.0248(19) 0.0014(16) -0.0026(15) 0.0001(13) C44 0.0152(17) 0.0174(17) 0.0231(19) -0.0032(15) -0.0057(14) -0.0005(14) C45 0.0197(19) 0.0187(18) 0.034(2) -0.0023(16) 0.0040(16) -0.0007(15) C46 0.0287(19) 0.0119(17) 0.043(2) -0.0015(17) 0.0069(18) -0.0006(14) C47 0.0195(18) 0.0151(17) 0.0260(19) 0.0013(14) 0.0074(15) -0.0055(14) C48 0.0187(18) 0.0155(17) 0.0191(18) -0.0022(14) -0.0011(14) 0.0006(14) C49 0.030(2) 0.021(2) 0.043(2) -0.0045(17) 0.0125(19) 0.0033(16) C50 0.032(2) 0.029(2) 0.068(3) 0.010(2) 0.019(2) 0.0061(18) C51 0.051(3) 0.031(2) 0.058(3) -0.011(2) 0.019(2) 0.002(2) C52 0.0247(19) 0.0158(17) 0.035(2) -0.0009(16) 0.0124(16) -0.0021(14) C53 0.041(2) 0.028(2) 0.050(3) 0.019(2) 0.013(2) -0.0025(19) C54 0.044(3) 0.031(2) 0.045(3) -0.0057(19) 0.016(2) -0.0158(19) C55 0.0203(18) 0.0169(17) 0.0247(19) -0.0015(15) 0.0043(15) 0.0010(14) C56 0.0229(19) 0.0179(18) 0.0226(19) -0.0013(15) 0.0043(15) -0.0008(14) C57 0.0189(18) 0.031(2) 0.028(2) -0.0004(16) 0.0001(16) -0.0074(16) C58 0.030(2) 0.028(2) 0.025(2) 0.0026(16) 0.0058(17) -0.0070(17) C59 0.040(2) 0.027(2) 0.023(2) 0.0064(17) -0.0060(18) -0.0024(18) C60 0.028(2) 0.0191(18) 0.026(2) 0.0012(15) -0.0020(16) 0.0016(15) C61 0.0216(18) 0.0273(19) 0.025(2) 0.0028(16) -0.0020(16) -0.0037(15) C62 0.035(2) 0.039(2) 0.031(2) 0.0024(18) -0.0063(19) -0.0082(19) C63 0.029(2) 0.048(3) 0.030(2) 0.008(2) -0.0036(19) -0.0035(18) C64 0.040(2) 0.044(3) 0.025(2) 0.0090(19) 0.0115(18) -0.019(2) C65 0.137(6) 0.025(3) 0.090(5) 0.019(3) 0.059(4) -0.020(3) C66 0.074(4) 0.113(5) 0.042(3) 0.026(3) -0.006(3) -0.067(4) C67 0.038(2) 0.031(2) 0.033(2) 0.0038(18) -0.0088(19) -0.0010(19) C68 0.034(2) 0.052(3) 0.042(3) -0.016(2) -0.008(2) 0.003(2) C69 0.044(3) 0.048(3) 0.054(3) -0.019(2) -0.014(2) 0.001(2) C70 0.0191(18) 0.0110(16) 0.029(2) 0.0006(14) 0.0051(15) -0.0040(13) C71 0.0190(18) 0.0135(17) 0.0233(19) 0.0008(14) 0.0037(15) -0.0007(14) C72 0.0176(18) 0.0178(18) 0.028(2) 0.0035(15) -0.0020(15) -0.0036(14) C73 0.0163(17) 0.0131(16) 0.031(2) 0.0006(15) 0.0048(15) -0.0005(13) C74 0.0152(17) 0.0172(17) 0.0232(18) -0.0028(14) -0.0025(14) -0.0013(13) C75 0.0162(17) 0.0128(16) 0.0236(18) 0.0028(14) 0.0059(14) -0.0017(13) C76 0.0203(19) 0.031(2) 0.023(2) -0.0054(16) 0.0003(15) 0.0005(16) C77 0.030(2) 0.042(3) 0.027(2) 0.0014(19) -0.0006(18) -0.0057(19) C78 0.038(2) 0.036(2) 0.035(2) -0.0024(19) -0.007(2) -0.0113(18) C79 0.0171(18) 0.0259(19) 0.0244(19) 0.0008(15) 0.0017(15) 0.0035(15) C80 0.042(3) 0.022(2) 0.039(3) -0.0075(18) 0.010(2) 0.0056(18) C81 0.024(2) 0.029(2) 0.032(2) -0.0041(16) 0.0066(16) 0.0027(16) C82 0.0235(19) 0.022(2) 0.024(2) 0.0003(16) 0.0012(15) 0.0040(15) C83 0.027(2) 0.029(2) 0.059(3) -0.006(2) -0.015(2) 0.0053(18) C84 0.049(3) 0.052(3) 0.034(3) 0.012(2) 0.008(2) 0.028(2) C91 0.062(2) 0.0237(18) 0.062(2) 0.0001(18) -0.013(2) 0.0017(17) C92 0.108(5) 0.008(2) 0.088(4) 0.007(2) 0.076(4) 0.011(2) C93 0.097(4) 0.018(2) 0.042(3) -0.011(2) -0.034(3) 0.015(2) C94 0.028(2) 0.021(2) 0.104(4) -0.009(3) -0.001(3) 0.0014(17) C95 0.097(4) 0.013(2) 0.060(3) 0.002(2) 0.050(3) 0.003(2) C96 0.064(2) 0.030(2) 0.048(2) -0.0009(17) -0.029(2) 0.0046(18) Mn3 0.0210(3) 0.0121(3) 0.0244(3) -0.0002(2) -0.0008(2) -0.00047(19) Mn4 0.0219(3) 0.0115(3) 0.0278(3) -0.0008(2) 0.0005(2) -0.0006(2) C101 0.0122(15) 0.0133(16) 0.0197(17) 0.0031(15) 0.0031(14) -0.0006(12) C102 0.0134(16) 0.0186(18) 0.0171(17) 0.0023(14) -0.0003(14) -0.0003(13) C103 0.0155(17) 0.0123(17) 0.0234(19) 0.0016(14) 0.0034(14) -0.0035(13) C104 0.0187(16) 0.0098(15) 0.030(2) -0.0015(15) 0.0000(16) -0.0006(12) C105 0.0164(17) 0.0149(16) 0.0218(18) 0.0002(14) 0.0004(14) 0.0021(13) C106 0.0185(17) 0.0155(17) 0.0189(18) 0.0011(14) -0.0025(14) -0.0027(14) C107 0.0267(19) 0.0119(16) 0.0250(19) -0.0040(14) -0.0061(15) 0.0002(14) C108 0.030(2) 0.0168(18) 0.044(2) -0.0024(17) -0.0060(18) -0.0081(16) C109 0.046(2) 0.019(2) 0.033(2) -0.0033(18) -0.0052(18) 0.0002(17) C110 0.0246(19) 0.0167(18) 0.030(2) 0.0019(15) -0.0110(16) 0.0047(15) C111 0.0220(19) 0.026(2) 0.041(2) 0.0003(17) -0.0104(17) 0.0027(16) C112 0.035(2) 0.035(2) 0.038(2) 0.0163(19) -0.0026(19) 0.0096(18) C113 0.0160(17) 0.0113(16) 0.0199(18) 0.0018(13) -0.0017(14) -0.0040(13) C114 0.0157(17) 0.0178(17) 0.0212(18) -0.0041(14) -0.0023(14) -0.0045(14) C115 0.0208(18) 0.0145(17) 0.0149(17) 0.0022(13) 0.0000(14) -0.0052(13) C116 0.0204(18) 0.0155(17) 0.0196(18) -0.0045(14) -0.0037(15) -0.0014(14) C117 0.0134(16) 0.0188(17) 0.0206(17) -0.0020(14) 0.0013(13) 0.0014(13) C118 0.0166(17) 0.0122(16) 0.0187(17) -0.0019(13) 0.0008(14) -0.0019(13) C119 0.0176(18) 0.0193(18) 0.0200(19) 0.0051(15) 0.0022(15) 0.0022(15) C120 0.0173(19) 0.031(2) 0.038(2) -0.0013(18) 0.0054(17) -0.0027(16) C121 0.025(2) 0.039(2) 0.026(2) -0.0085(18) -0.0015(17) 0.0027(18) C122 0.0181(18) 0.0254(19) 0.0240(19) 0.0058(15) 0.0001(15) 0.0034(15) C123 0.039(2) 0.0173(19) 0.041(3) 0.0005(17) -0.009(2) 0.0070(17) C124 0.0218(19) 0.040(2) 0.026(2) 0.0043(17) -0.0052(16) 0.0017(17) C125 0.0135(16) 0.0275(19) 0.0202(19) 0.0081(15) -0.0006(14) 0.0004(14) C126 0.036(2) 0.037(2) 0.020(2) 0.0036(17) 0.0083(17) 0.0012(18) C127 0.0243(19) 0.026(2) 0.039(2) 0.0070(17) 0.0025(17) -0.0010(16) C128 0.0136(16) 0.0154(16) 0.0183(17) 0.0013(14) -0.0029(13) 0.0018(13) C129 0.0184(18) 0.031(2) 0.0193(19) -0.0020(15) -0.0030(15) -0.0024(15) C130 0.025(2) 0.039(2) 0.0197(19) -0.0056(17) -0.0001(16) -0.0037(17) C131 0.0227(19) 0.0232(19) 0.023(2) -0.0067(16) -0.0033(15) -0.0006(15) C132 0.0168(18) 0.0222(18) 0.029(2) -0.0026(15) -0.0010(15) -0.0023(14) C133 0.0137(17) 0.0206(18) 0.0214(18) -0.0046(15) -0.0045(14) 0.0022(14) C134 0.027(2) 0.040(2) 0.0156(19) 0.0041(17) 0.0049(16) -0.0056(17) C135 0.027(2) 0.044(2) 0.028(2) 0.0046(18) 0.0061(17) -0.0044(18) C136 0.034(2) 0.041(2) 0.030(2) 0.0049(19) 0.0016(18) -0.0032(19) C137 0.033(2) 0.028(2) 0.032(2) -0.0038(17) -0.0065(18) -0.0043(17) C138 0.038(3) 0.110(5) 0.088(4) -0.060(4) -0.005(3) -0.022(3) C139 0.067(4) 0.046(3) 0.070(4) -0.013(3) -0.016(3) 0.002(3) C140 0.0168(17) 0.0183(17) 0.0281(19) -0.0006(16) -0.0002(16) -0.0097(13) C141 0.0259(19) 0.030(2) 0.033(2) 0.0010(18) 0.0004(17) 0.0015(15) C142 0.024(2) 0.032(2) 0.034(2) 0.0047(17) 0.0046(17) 0.0059(16) C143 0.0206(17) 0.0117(16) 0.0228(18) -0.0036(16) 0.0009(15) -0.0010(13) C144 0.0150(17) 0.0164(17) 0.0219(18) -0.0009(14) 0.0004(14) -0.0025(13) C145 0.0214(18) 0.0151(17) 0.027(2) -0.0026(15) 0.0001(15) 0.0005(14) C146 0.0251(17) 0.0147(17) 0.0281(19) -0.0007(16) 0.0058(17) -0.0021(14) C147 0.0227(18) 0.0144(17) 0.028(2) -0.0038(15) 0.0001(15) -0.0010(14) C148 0.0115(16) 0.0183(17) 0.0256(19) -0.0015(15) 0.0018(14) -0.0008(13) C149 0.026(2) 0.0180(19) 0.036(2) 0.0027(16) 0.0132(17) 0.0000(15) C150 0.032(2) 0.035(2) 0.049(3) -0.019(2) 0.013(2) 0.0041(18) C151 0.030(2) 0.030(2) 0.044(2) 0.0033(18) 0.0124(19) 0.0083(17) C152 0.0246(19) 0.0128(17) 0.042(2) -0.0008(16) 0.0124(17) -0.0028(14) C153 0.044(3) 0.029(2) 0.058(3) -0.003(2) 0.008(2) -0.0170(19) C154 0.043(2) 0.021(2) 0.043(2) 0.0081(18) 0.013(2) 0.0043(18) C155 0.0173(18) 0.0152(17) 0.028(2) -0.0005(15) 0.0072(15) -0.0005(14) C156 0.0177(18) 0.0225(18) 0.0240(19) -0.0036(15) 0.0019(15) -0.0040(14) C157 0.0205(19) 0.031(2) 0.028(2) 0.0033(17) 0.0014(16) -0.0015(16) C158 0.025(2) 0.027(2) 0.039(2) 0.0120(17) 0.0074(18) -0.0012(16) C159 0.0202(19) 0.030(2) 0.031(2) 0.0024(17) -0.0024(17) -0.0077(16) C160 0.0193(19) 0.0176(19) 0.031(2) 0.0002(16) 0.0023(16) -0.0044(14) C161 0.0183(19) 0.034(2) 0.028(2) -0.0040(18) -0.0017(17) -0.0070(16) C162 0.026(2) 0.042(2) 0.030(2) -0.0032(19) -0.0076(18) 0.0000(18) C163 0.039(2) 0.051(3) 0.027(2) -0.004(2) 0.0025(19) -0.014(2) C164 0.043(3) 0.045(3) 0.046(3) 0.017(2) -0.002(2) -0.010(2) C165 0.076(4) 0.043(3) 0.083(4) 0.008(3) 0.021(3) -0.009(3) C166 0.035(2) 0.057(3) 0.033(2) 0.010(2) 0.0065(18) -0.019(2) C167 0.026(2) 0.025(2) 0.032(2) 0.0089(17) -0.0031(17) -0.0100(16) C168 0.045(3) 0.034(2) 0.037(3) 0.004(2) -0.007(2) 0.000(2) C169 0.031(2) 0.038(2) 0.055(3) 0.013(2) -0.006(2) 0.0057(18) C170 0.0187(17) 0.0080(15) 0.0228(18) -0.0003(13) 0.0022(14) -0.0001(13) C171 0.0176(17) 0.0128(16) 0.0242(19) 0.0027(14) 0.0000(14) 0.0006(13) C172 0.0243(19) 0.0180(18) 0.0164(17) -0.0002(14) 0.0032(15) 0.0024(14) C173 0.0162(18) 0.0205(18) 0.0193(18) 0.0036(14) 0.0046(14) 0.0016(14) C174 0.0098(16) 0.0194(18) 0.031(2) 0.0031(15) 0.0006(15) 0.0047(13) C175 0.0148(17) 0.0203(18) 0.0237(19) -0.0001(15) 0.0040(15) -0.0032(14) C176 0.0197(18) 0.023(2) 0.022(2) -0.0014(16) -0.0027(15) 0.0117(14) C177 0.025(2) 0.032(2) 0.064(3) -0.009(2) -0.022(2) 0.0031(18) C178 0.048(3) 0.056(3) 0.029(2) 0.010(2) 0.002(2) 0.030(2) C179 0.0175(18) 0.0251(19) 0.0237(19) -0.0029(15) 0.0012(15) 0.0042(15) C180 0.036(2) 0.021(2) 0.043(3) -0.0007(18) 0.015(2) 0.0025(17) C181 0.0221(19) 0.031(2) 0.030(2) -0.0011(16) 0.0041(16) -0.0025(16) C182 0.0175(18) 0.032(2) 0.028(2) -0.0047(17) -0.0017(15) -0.0010(15) C183 0.030(2) 0.040(2) 0.029(2) -0.0024(18) -0.0065(18) -0.0051(18) C184 0.035(2) 0.041(2) 0.035(2) 0.000(2) -0.004(2) -0.0124(18) C91G 0.040(3) 0.014(2) 0.120(5) -0.001(3) -0.037(3) -0.0019(18) C92G 0.106(4) 0.007(2) 0.050(3) -0.0014(19) -0.040(3) 0.000(2) C93G 0.074(4) 0.009(2) 0.087(4) 0.006(2) 0.059(3) 0.002(2) C94G 0.030(2) 0.015(2) 0.106(5) -0.008(2) -0.019(3) -0.0005(17) C95G 0.121(5) 0.021(2) 0.036(3) -0.008(2) -0.028(3) 0.012(3) C96G 0.063(3) 0.018(2) 0.081(4) 0.005(2) 0.054(3) 0.003(2) C201 0.085(5) 0.091(5) 0.084(5) 0.002(4) 0.015(4) 0.011(4) C202 0.088(6) 0.129(7) 0.137(8) -0.064(6) -0.001(6) -0.008(5) C203 0.116(8) 0.175(10) 0.118(8) -0.068(7) -0.008(6) 0.026(7) C204 0.105(6) 0.111(6) 0.105(6) -0.031(5) -0.008(5) -0.044(5) C205 0.103(5) 0.072(4) 0.098(5) 0.035(4) -0.001(4) 0.009(4) C206 0.072(4) 0.068(4) 0.077(4) -0.015(3) -0.021(3) 0.008(3) C207 0.136(8) 0.139(8) 0.162(9) 0.012(6) 0.011(7) -0.067(7) C211 0.046(3) 0.057(3) 0.070(4) 0.024(3) 0.020(3) 0.002(3) C212 0.079(4) 0.117(6) 0.056(4) 0.004(4) 0.015(3) -0.018(4) C213 0.080(4) 0.089(4) 0.062(4) 0.000(3) 0.002(3) -0.024(4) C214 0.102(5) 0.072(4) 0.043(3) -0.004(3) 0.018(3) -0.002(4) C215 0.080(4) 0.054(3) 0.037(3) 0.012(2) 0.019(3) -0.003(3) C216 0.050(3) 0.050(3) 0.058(3) 0.007(2) 0.002(3) 0.009(2) C217 0.079(4) 0.060(4) 0.115(6) -0.003(4) -0.018(4) 0.012(3) C221 0.080(4) 0.073(4) 0.043(3) -0.002(3) 0.007(3) -0.015(3) C222 0.161(8) 0.126(7) 0.060(5) -0.031(4) 0.019(5) -0.064(6) C223 0.148(7) 0.137(6) 0.055(4) -0.009(4) -0.002(4) -0.091(6) C224 0.092(4) 0.077(4) 0.051(3) 0.008(3) -0.007(3) -0.038(3) C225 0.066(3) 0.051(3) 0.047(3) 0.011(2) -0.004(3) -0.004(3) C226 0.053(3) 0.041(3) 0.039(2) 0.008(2) -0.007(2) -0.004(2) C227 0.054(3) 0.065(4) 0.061(3) 0.009(3) 0.007(3) -0.014(3) C231 0.027(2) 0.032(2) 0.028(2) 0.0033(17) -0.0034(16) 0.0075(16) C232 0.036(2) 0.0197(19) 0.031(2) -0.0002(16) 0.0008(17) 0.0006(16) C233 0.029(2) 0.028(2) 0.030(2) -0.0040(17) 0.0032(17) -0.0076(17) C234 0.028(2) 0.024(2) 0.035(2) 0.0009(17) 0.0054(18) 0.0024(16) C235 0.041(2) 0.0183(19) 0.042(2) -0.0029(17) 0.0052(19) 0.0023(17) C236 0.027(2) 0.029(2) 0.042(2) -0.0038(18) 0.0025(18) -0.0058(17) C237 0.034(2) 0.040(3) 0.053(3) 0.003(2) -0.001(2) 0.013(2) C241 0.0171(19) 0.032(2) 0.032(2) -0.0062(17) 0.0010(16) 0.0001(16) C242 0.0148(17) 0.0223(19) 0.039(2) -0.0044(17) -0.0020(16) 0.0002(14) C243 0.024(2) 0.031(2) 0.037(2) 0.0060(19) -0.0062(18) -0.0020(16) C244 0.026(2) 0.024(2) 0.027(2) -0.0019(16) 0.0008(16) -0.0017(16) C245 0.029(2) 0.0226(19) 0.038(2) 0.0033(18) 0.0021(17) -0.0017(16) C246 0.026(2) 0.027(2) 0.028(2) 0.0047(17) 0.0011(16) -0.0029(16) C247 0.038(2) 0.034(2) 0.039(2) -0.0085(19) 0.0021(19) 0.0000(19) C251 0.0149(18) 0.0232(19) 0.040(2) -0.0028(17) 0.0050(16) 0.0025(15) C252 0.0188(18) 0.0209(19) 0.042(2) 0.0028(17) 0.0008(17) 0.0034(15) C253 0.0189(19) 0.031(2) 0.031(2) 0.0032(17) 0.0000(16) -0.0021(16) C254 0.024(2) 0.030(2) 0.032(2) -0.0010(17) -0.0024(17) -0.0032(16) C255 0.027(2) 0.0224(19) 0.036(2) -0.0023(17) -0.0034(17) 0.0023(15) C256 0.026(2) 0.030(2) 0.033(2) 0.0040(18) 0.0035(18) 0.0014(17) C257 0.032(2) 0.038(2) 0.041(2) -0.0077(19) -0.0006(19) -0.0033(19) C261 0.030(2) 0.028(2) 0.024(2) 0.0034(16) 0.0034(16) -0.0034(16) C262 0.036(2) 0.024(2) 0.031(2) 0.0040(17) 0.0070(18) -0.0036(17) C263 0.026(2) 0.033(2) 0.032(2) 0.0025(18) 0.0077(17) 0.0035(17) C264 0.029(2) 0.028(2) 0.035(2) 0.0024(17) 0.0063(18) -0.0077(17) C265 0.033(2) 0.023(2) 0.044(3) 0.0038(18) 0.0045(19) 0.0024(17) C266 0.025(2) 0.034(2) 0.046(3) 0.004(2) -0.0038(19) 0.0069(18) C267 0.043(3) 0.035(3) 0.060(3) 0.004(2) 0.001(2) -0.018(2) C271 0.068(4) 0.101(5) 0.073(4) -0.019(4) -0.003(3) -0.004(3) C272 0.077(5) 0.183(8) 0.069(4) -0.027(5) 0.021(4) -0.034(5) C273 0.079(5) 0.238(10) 0.064(4) -0.019(5) 0.015(4) -0.061(6) C274 0.084(5) 0.134(6) 0.074(4) 0.021(4) -0.010(4) -0.057(4) C275 0.079(5) 0.114(6) 0.086(5) 0.011(4) 0.001(4) -0.023(4) C276 0.077(4) 0.082(4) 0.070(4) -0.002(3) -0.011(3) -0.019(3) C277 0.076(5) 0.196(9) 0.079(5) -0.012(5) 0.004(4) -0.039(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 C1 2.088(3) . ? Mn1 C95 2.245(3) . ? Mn1 C94 2.243(3) . ? Mn1 C96 2.262(3) . ? Mn1 C93 2.258(3) . ? Mn1 C91 2.277(3) . ? Mn1 C92 2.275(3) . ? Mn2 C43 2.089(3) . ? Mn2 C93 2.249(3) . ? Mn2 C94 2.237(3) . ? Mn2 C92 2.270(3) . ? Mn2 C95 2.246(3) . ? Mn2 C91 2.279(3) . ? Mn2 C96 2.267(3) . ? C1 C6 1.403(5) . ? C1 C2 1.407(5) . ? C2 C3 1.405(4) . ? C2 C13 1.517(5) . ? C3 C4 1.390(5) . ? C3 C7 1.517(5) . ? C4 C5 1.394(5) . ? C4 H4 0.9500 . ? C5 C6 1.402(4) . ? C5 C10 1.525(5) . ? C6 C28 1.512(4) . ? C7 C8 1.522(5) . ? C7 C9 1.536(5) . ? C7 H7 1.0000 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C12 1.521(5) . ? C10 C11 1.534(5) . ? C10 H10 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.397(5) . ? C13 C18 1.430(5) . ? C14 C15 1.404(5) . ? C14 C19 1.536(5) . ? C15 C16 1.382(5) . ? C15 H15 0.9500 . ? C16 C17 1.390(5) . ? C16 C22 1.538(5) . ? C17 C18 1.391(5) . ? C17 H17 0.9500 . ? C18 C25 1.515(5) . ? C19 C21 1.507(5) . ? C19 C20 1.511(5) . ? C19 H19 1.0000 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C24 1.496(6) . ? C22 C23 1.533(6) . ? C22 H22 1.0000 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C27 1.521(6) . ? C25 C26 1.542(6) . ? C25 H25 1.0000 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C33 1.402(5) . ? C28 C29 1.416(5) . ? C29 C30 1.385(5) . ? C29 C34 1.528(5) . ? C30 C31 1.406(5) . ? C30 H30 0.9500 . ? C31 C32 1.385(5) . ? C31 C37 1.528(5) . ? C32 C33 1.401(5) . ? C32 H32 0.9500 . ? C33 C40 1.526(5) . ? C34 C35 1.517(5) . ? C34 C36 1.537(5) . ? C34 H34 1.0000 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.524(5) . ? C37 C39 1.524(5) . ? C37 H37 1.0000 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C41 1.510(5) . ? C40 C42 1.539(5) . ? C40 H40 1.0000 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C48 1.396(5) . ? C43 C44 1.426(5) . ? C44 C45 1.396(5) . ? C44 C55 1.508(5) . ? C45 C46 1.382(5) . ? C45 C49 1.514(5) . ? C46 C47 1.383(5) . ? C46 H46 0.9500 . ? C47 C48 1.412(4) . ? C47 C52 1.539(5) . ? C48 C70 1.514(5) . ? C49 C50 1.524(6) . ? C49 C51 1.550(6) . ? C49 H49 1.0000 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 C53 1.522(5) . ? C52 C54 1.531(5) . ? C52 H52 1.0000 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.399(5) . ? C55 C60 1.422(5) . ? C56 C57 1.400(5) . ? C56 C61 1.526(5) . ? C57 C58 1.388(5) . ? C57 H57 0.9500 . ? C58 C59 1.381(5) . ? C58 C64 1.534(5) . ? C59 C60 1.379(5) . ? C59 H59 0.9500 . ? C60 C67 1.534(5) . ? C61 C62 1.519(5) . ? C61 C63 1.536(5) . ? C61 H61 1.0000 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 C65 1.496(7) . ? C64 C66 1.517(6) . ? C64 H64 1.0000 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C69 1.521(6) . ? C67 C68 1.537(6) . ? C67 H67 1.0000 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 C71 1.407(5) . ? C70 C75 1.415(5) . ? C71 C72 1.384(5) . ? C71 C76 1.535(5) . ? C72 C73 1.387(5) . ? C72 H72 0.9500 . ? C73 C74 1.402(5) . ? C73 C79 1.527(5) . ? C74 C75 1.404(5) . ? C74 H74 0.9500 . ? C75 C82 1.513(5) . ? C76 C77 1.524(5) . ? C76 C78 1.540(5) . ? C76 H76 1.0000 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 C81 1.512(5) . ? C79 C80 1.542(5) . ? C79 H79 1.0000 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 C83 1.509(5) . ? C82 C84 1.549(6) . ? C82 H82 1.0000 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C91 C92 1.3900 . ? C91 C96 1.3900 . ? C91 H91 0.9500 . ? C92 C93 1.3900 . ? C92 H92 0.9500 . ? C93 C94 1.3900 . ? C93 H93 0.9500 . ? C94 C95 1.3900 . ? C94 H94 0.9500 . ? C95 C96 1.3900 . ? C95 H95 0.9500 . ? C96 H96 0.9500 . ? Mn3 C101 2.076(3) . ? Mn3 C94G 2.246(2) . ? Mn3 C93G 2.249(3) . ? Mn3 C95G 2.254(3) . ? Mn3 C92G 2.261(3) . ? Mn3 C96G 2.265(3) . ? Mn3 C91G 2.268(2) . ? Mn4 C143 2.085(3) . ? Mn4 C94G 2.244(2) . ? Mn4 C95G 2.248(3) . ? Mn4 C93G 2.263(3) . ? Mn4 C96G 2.270(3) . ? Mn4 C92G 2.284(3) . ? Mn4 C91G 2.288(2) . ? C101 C106 1.412(5) . ? C101 C102 1.424(5) . ? C102 C103 1.410(4) . ? C102 C113 1.510(4) . ? C103 C104 1.380(5) . ? C103 C107 1.506(5) . ? C104 C105 1.396(5) . ? C104 H104 0.9500 . ? C105 C106 1.409(4) . ? C105 C110 1.518(5) . ? C106 C128 1.515(4) . ? C107 C109 1.528(5) . ? C107 C108 1.539(5) . ? C107 H107 1.0000 . ? C108 H10A 0.9800 . ? C108 H10B 0.9800 . ? C108 H10C 0.9800 . ? C109 H10D 0.9800 . ? C109 H10E 0.9800 . ? C109 H10F 0.9800 . ? C110 C112 1.520(5) . ? C110 C111 1.542(5) . ? C110 H110 1.0000 . ? C111 H11D 0.9800 . ? C111 H11E 0.9800 . ? C111 H11F 0.9800 . ? C112 H11G 0.9800 . ? C112 H11H 0.9800 . ? C112 H11I 0.9800 . ? C113 C118 1.410(4) . ? C113 C114 1.419(5) . ? C114 C115 1.383(5) . ? C114 C119 1.523(5) . ? C115 C116 1.391(5) . ? C115 H115 0.9500 . ? C116 C117 1.384(5) . ? C116 C122 1.524(5) . ? C117 C118 1.396(4) . ? C117 H117 0.9500 . ? C118 C125 1.528(4) . ? C119 C121 1.529(5) . ? C119 C120 1.538(5) . ? C119 H119 1.0000 . ? C120 H12D 0.9800 . ? C120 H12E 0.9800 . ? C120 H12F 0.9800 . ? C121 H12G 0.9800 . ? C121 H12H 0.9800 . ? C121 H12I 0.9800 . ? C122 C124 1.514(5) . ? C122 C123 1.540(5) . ? C122 H122 1.0000 . ? C123 H12J 0.9800 . ? C123 H12K 0.9800 . ? C123 H12L 0.9800 . ? C124 H12M 0.9800 . ? C124 H12N 0.9800 . ? C124 H12O 0.9800 . ? C125 C126 1.522(5) . ? C125 C127 1.539(5) . ? C125 H125 1.0000 . ? C126 H12P 0.9800 . ? C126 H12Q 0.9800 . ? C126 H12R 0.9800 . ? C127 H12S 0.9800 . ? C127 H12T 0.9800 . ? C127 H12U 0.9800 . ? C128 C129 1.399(5) . ? C128 C133 1.413(5) . ? C129 C130 1.399(5) . ? C129 C134 1.519(5) . ? C130 C131 1.390(5) . ? C130 H130 0.9500 . ? C131 C132 1.396(5) . ? C131 C137 1.512(5) . ? C132 C133 1.396(5) . ? C132 H132 0.9500 . ? C133 C140 1.506(5) . ? C134 C135 1.519(6) . ? C134 C136 1.527(5) . ? C134 H134 1.0000 . ? C135 H13A 0.9800 . ? C135 H13B 0.9800 . ? C135 H13C 0.9800 . ? C136 H13D 0.9800 . ? C136 H13E 0.9800 . ? C136 H13F 0.9800 . ? C137 C138 1.498(6) . ? C137 C139 1.515(6) . ? C137 H137 1.0000 . ? C138 H13G 0.9800 . ? C138 H13H 0.9800 . ? C138 H13I 0.9800 . ? C139 H13J 0.9800 . ? C139 H13K 0.9800 . ? C139 H13L 0.9800 . ? C140 C142 1.533(5) . ? C140 C141 1.535(5) . ? C140 H140 1.0000 . ? C141 H14A 0.9800 . ? C141 H14B 0.9800 . ? C141 H14C 0.9800 . ? C142 H14D 0.9800 . ? C142 H14E 0.9800 . ? C142 H14F 0.9800 . ? C143 C144 1.397(5) . ? C143 C148 1.431(5) . ? C144 C145 1.419(5) . ? C144 C155 1.523(5) . ? C145 C146 1.381(5) . ? C145 C149 1.525(5) . ? C146 C147 1.404(5) . ? C146 H146 0.9500 . ? C147 C148 1.405(5) . ? C147 C152 1.505(5) . ? C148 C170 1.503(4) . ? C149 C151 1.533(5) . ? C149 C150 1.537(6) . ? C149 H149 1.0000 . ? C150 H15A 0.9800 . ? C150 H15B 0.9800 . ? C150 H15C 0.9800 . ? C151 H15D 0.9800 . ? C151 H15E 0.9800 . ? C151 H15F 0.9800 . ? C152 C153 1.532(5) . ? C152 C154 1.538(5) . ? C152 H152 1.0000 . ? C153 H15G 0.9800 . ? C153 H15H 0.9800 . ? C153 H15I 0.9800 . ? C154 H15J 0.9800 . ? C154 H15K 0.9800 . ? C154 H15L 0.9800 . ? C155 C156 1.404(5) . ? C155 C160 1.407(5) . ? C156 C157 1.390(5) . ? C156 C161 1.521(5) . ? C157 C158 1.392(5) . ? C157 H157 0.9500 . ? C158 C159 1.392(5) . ? C158 C164 1.521(5) . ? C159 C160 1.405(5) . ? C159 H159 0.9500 . ? C160 C167 1.509(5) . ? C161 C162 1.510(5) . ? C161 C163 1.546(5) . ? C161 H161 1.0000 . ? C162 H16A 0.9800 . ? C162 H16B 0.9800 . ? C162 H16C 0.9800 . ? C163 H16D 0.9800 . ? C163 H16E 0.9800 . ? C163 H16F 0.9800 . ? C164 C166 1.495(6) . ? C164 C165 1.521(7) . ? C164 H164 1.0000 . ? C165 H16G 0.9800 . ? C165 H16H 0.9800 . ? C165 H16I 0.9800 . ? C166 H16J 0.9800 . ? C166 H16K 0.9800 . ? C166 H16L 0.9800 . ? C167 C168 1.521(6) . ? C167 C169 1.539(5) . ? C167 H167 1.0000 . ? C168 H16M 0.9800 . ? C168 H16N 0.9800 . ? C168 H16O 0.9800 . ? C169 H16P 0.9800 . ? C169 H16Q 0.9800 . ? C169 H16R 0.9800 . ? C170 C175 1.409(5) . ? C170 C171 1.414(5) . ? C171 C172 1.383(5) . ? C171 C176 1.537(4) . ? C172 C173 1.378(5) . ? C172 H172 0.9500 . ? C173 C174 1.378(5) . ? C173 C179 1.523(5) . ? C174 C175 1.418(5) . ? C174 H174 0.9500 . ? C175 C182 1.508(5) . ? C176 C177 1.523(5) . ? C176 C178 1.526(6) . ? C176 H176 1.0000 . ? C177 H17A 0.9800 . ? C177 H17B 0.9800 . ? C177 H17C 0.9800 . ? C178 H17D 0.9800 . ? C178 H17E 0.9800 . ? C178 H17F 0.9800 . ? C179 C180 1.521(5) . ? C179 C181 1.529(5) . ? C179 H179 1.0000 . ? C180 H18A 0.9800 . ? C180 H18B 0.9800 . ? C180 H18C 0.9800 . ? C181 H18D 0.9800 . ? C181 H18E 0.9800 . ? C181 H18F 0.9800 . ? C182 C183 1.506(5) . ? C182 C184 1.540(5) . ? C182 H182 1.0000 . ? C183 H18G 0.9800 . ? C183 H18H 0.9800 . ? C183 H18I 0.9800 . ? C184 H18J 0.9800 . ? C184 H18K 0.9800 . ? C184 H18L 0.9800 . ? C91G C92G 1.3900 . ? C91G C96G 1.3900 . ? C91G H91G 0.9500 . ? C92G C93G 1.3900 . ? C92G H92G 0.9500 . ? C93G C94G 1.3900 . ? C93G H93G 0.9500 . ? C94G C95G 1.3900 . ? C94G H94G 0.9500 . ? C95G C96G 1.3900 . ? C95G H95G 0.9500 . ? C96G H96G 0.9500 . ? C201 C206 1.278(9) . ? C201 C202 1.409(10) . ? C201 C207 1.411(10) . ? C202 C203 1.317(12) . ? C202 H202 0.9500 . ? C203 C204 1.454(12) . ? C203 H203 0.9500 . ? C204 C205 1.281(9) . ? C204 H204 0.9500 . ? C205 C206 1.502(9) . ? C205 H205 0.9500 . ? C206 H206 0.9500 . ? C207 H20D 0.9800 . ? C207 H20E 0.9800 . ? C207 H20F 0.9800 . ? C211 C212 1.350(8) . ? C211 C216 1.401(6) . ? C211 H211 0.9500 . ? C212 C213 1.432(8) . ? C212 H212 0.9500 . ? C213 C214 1.330(8) . ? C213 H213 0.9500 . ? C214 C215 1.478(8) . ? C214 H214 0.9500 . ? C215 C216 1.367(7) . ? C215 H215 0.9500 . ? C216 C217 1.440(7) . ? C217 H21D 0.9800 . ? C217 H21E 0.9800 . ? C217 H21F 0.9800 . ? C221 C222 1.368(8) . ? C221 C226 1.383(7) . ? C221 H221 0.9500 . ? C222 C223 1.376(9) . ? C222 H222 0.9500 . ? C223 C224 1.361(9) . ? C223 H223 0.9500 . ? C224 C225 1.367(7) . ? C224 H224 0.9500 . ? C225 C226 1.375(6) . ? C225 H225 0.9500 . ? C226 C227 1.498(6) . ? C227 H22A 0.9800 . ? C227 H22B 0.9800 . ? C227 H22C 0.9800 . ? C231 C232 1.373(5) . ? C231 C236 1.387(5) . ? C231 C237 1.518(5) . ? C232 C233 1.392(5) . ? C232 H232 0.9500 . ? C233 C234 1.387(5) . ? C233 H233 0.9500 . ? C234 C235 1.374(5) . ? C234 H234 0.9500 . ? C235 C236 1.395(5) . ? C235 H235 0.9500 . ? C236 H236 0.9500 . ? C237 H23D 0.9800 . ? C237 H23E 0.9800 . ? C237 H23F 0.9800 . ? C241 C246 1.394(5) . ? C241 C242 1.405(5) . ? C241 C247 1.493(5) . ? C242 C243 1.373(5) . ? C242 H242 0.9500 . ? C243 C244 1.371(5) . ? C243 H243 0.9500 . ? C244 C245 1.380(5) . ? C244 H244 0.9500 . ? C245 C246 1.368(5) . ? C245 H245 0.9500 . ? C246 H246 0.9500 . ? C247 H24D 0.9800 . ? C247 H24E 0.9800 . ? C247 H24F 0.9800 . ? C251 C252 1.374(5) . ? C251 C256 1.397(5) . ? C251 C257 1.518(5) . ? C252 C253 1.390(5) . ? C252 H252 0.9500 . ? C253 C254 1.386(5) . ? C253 H253 0.9500 . ? C254 C255 1.377(5) . ? C254 H254 0.9500 . ? C255 C256 1.394(5) . ? C255 H255 0.9500 . ? C256 H256 0.9500 . ? C257 H25A 0.9800 . ? C257 H25B 0.9800 . ? C257 H25C 0.9800 . ? C261 C266 1.379(5) . ? C261 C262 1.392(5) . ? C261 C267 1.507(5) . ? C262 C263 1.377(5) . ? C262 H262 0.9500 . ? C263 C264 1.374(5) . ? C263 H263 0.9500 . ? C264 C265 1.378(5) . ? C264 H264 0.9500 . ? C265 C266 1.387(5) . ? C265 H265 0.9500 . ? C266 H266 0.9500 . ? C267 H26D 0.9800 . ? C267 H26E 0.9800 . ? C267 H26F 0.9800 . ? C271 C276 1.336(8) . ? C271 C272 1.418(9) . ? C271 C277 1.504(8) . ? C272 C273 1.366(9) . ? C272 H272 0.9500 . ? C273 C274 1.404(9) . ? C273 H273 0.9500 . ? C274 C275 1.328(9) . ? C274 H274 0.9500 . ? C275 C276 1.391(8) . ? C275 H275 0.9500 . ? C276 H276 0.9500 . ? C277 H27D 0.9800 . ? C277 H27E 0.9800 . ? C277 H27F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Mn1 C95 142.05(11) . . ? C1 Mn1 C94 140.27(11) . . ? C1 Mn1 C96 143.83(12) . . ? C1 Mn1 C93 140.23(12) . . ? C1 Mn1 C91 143.77(11) . . ? C1 Mn1 C92 141.96(12) . . ? C43 Mn2 C93 141.55(12) . . ? C43 Mn2 C94 138.68(11) . . ? C43 Mn2 C92 144.94(12) . . ? C43 Mn2 C95 139.01(12) . . ? C43 Mn2 C91 145.29(11) . . ? C43 Mn2 C96 142.23(13) . . ? C6 C1 C2 117.8(3) . . ? C6 C1 Mn1 120.6(2) . . ? C2 C1 Mn1 121.5(2) . . ? C3 C2 C1 122.3(3) . . ? C3 C2 C13 120.9(3) . . ? C1 C2 C13 116.9(3) . . ? C4 C3 C2 117.0(3) . . ? C4 C3 C7 119.7(3) . . ? C2 C3 C7 123.3(3) . . ? C3 C4 C5 123.5(3) . . ? C3 C4 H4 118.2 . . ? C5 C4 H4 118.2 . . ? C4 C5 C6 117.6(3) . . ? C4 C5 C10 119.2(3) . . ? C6 C5 C10 123.2(3) . . ? C5 C6 C1 121.8(3) . . ? C5 C6 C28 121.3(3) . . ? C1 C6 C28 116.9(3) . . ? C3 C7 C8 111.8(3) . . ? C3 C7 C9 111.6(3) . . ? C8 C7 C9 108.7(3) . . ? C3 C7 H7 108.2 . . ? C8 C7 H7 108.2 . . ? C9 C7 H7 108.2 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C12 C10 C5 111.7(3) . . ? C12 C10 C11 111.0(3) . . ? C5 C10 C11 111.3(3) . . ? C12 C10 H10 107.6 . . ? C5 C10 H10 107.6 . . ? C11 C10 H10 107.6 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C18 118.8(3) . . ? C14 C13 C2 120.0(3) . . ? C18 C13 C2 121.2(3) . . ? C13 C14 C15 120.1(3) . . ? C13 C14 C19 121.9(3) . . ? C15 C14 C19 118.0(3) . . ? C16 C15 C14 121.6(3) . . ? C16 C15 H15 119.2 . . ? C14 C15 H15 119.2 . . ? C15 C16 C17 118.0(3) . . ? C15 C16 C22 122.9(3) . . ? C17 C16 C22 119.1(3) . . ? C16 C17 C18 122.7(3) . . ? C16 C17 H17 118.6 . . ? C18 C17 H17 118.6 . . ? C17 C18 C13 118.7(3) . . ? C17 C18 C25 119.8(3) . . ? C13 C18 C25 121.5(3) . . ? C21 C19 C20 111.0(3) . . ? C21 C19 C14 112.8(3) . . ? C20 C19 C14 111.5(3) . . ? C21 C19 H19 107.0 . . ? C20 C19 H19 107.0 . . ? C14 C19 H19 107.0 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C24 C22 C23 110.4(3) . . ? C24 C22 C16 114.5(3) . . ? C23 C22 C16 110.2(3) . . ? C24 C22 H22 107.1 . . ? C23 C22 H22 107.1 . . ? C16 C22 H22 107.1 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C18 C25 C27 111.8(3) . . ? C18 C25 C26 111.5(3) . . ? C27 C25 C26 111.0(3) . . ? C18 C25 H25 107.4 . . ? C27 C25 H25 107.4 . . ? C26 C25 H25 107.4 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C33 C28 C29 119.6(3) . . ? C33 C28 C6 121.2(3) . . ? C29 C28 C6 119.2(3) . . ? C30 C29 C28 119.3(3) . . ? C30 C29 C34 120.4(3) . . ? C28 C29 C34 120.3(3) . . ? C29 C30 C31 122.1(3) . . ? C29 C30 H30 118.9 . . ? C31 C30 H30 118.9 . . ? C32 C31 C30 117.3(3) . . ? C32 C31 C37 121.2(3) . . ? C30 C31 C37 121.5(3) . . ? C31 C32 C33 122.7(3) . . ? C31 C32 H32 118.6 . . ? C33 C32 H32 118.6 . . ? C32 C33 C28 118.8(3) . . ? C32 C33 C40 118.6(3) . . ? C28 C33 C40 122.5(3) . . ? C35 C34 C29 112.5(3) . . ? C35 C34 C36 111.2(3) . . ? C29 C34 C36 110.9(3) . . ? C35 C34 H34 107.3 . . ? C29 C34 H34 107.3 . . ? C36 C34 H34 107.3 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 C39 110.8(3) . . ? C38 C37 C31 110.8(3) . . ? C39 C37 C31 112.4(3) . . ? C38 C37 H37 107.5 . . ? C39 C37 H37 107.5 . . ? C31 C37 H37 107.5 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C41 C40 C33 112.0(3) . . ? C41 C40 C42 109.9(3) . . ? C33 C40 C42 110.7(3) . . ? C41 C40 H40 108.0 . . ? C33 C40 H40 108.0 . . ? C42 C40 H40 108.0 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C48 C43 C44 118.1(3) . . ? C48 C43 Mn2 121.7(2) . . ? C44 C43 Mn2 120.1(2) . . ? C45 C44 C43 121.4(3) . . ? C45 C44 C55 122.7(3) . . ? C43 C44 C55 115.9(3) . . ? C46 C45 C44 117.8(3) . . ? C46 C45 C49 119.7(3) . . ? C44 C45 C49 122.5(3) . . ? C45 C46 C47 123.4(3) . . ? C45 C46 H46 118.3 . . ? C47 C46 H46 118.3 . . ? C46 C47 C48 118.2(3) . . ? C46 C47 C52 119.5(3) . . ? C48 C47 C52 122.3(3) . . ? C43 C48 C47 121.0(3) . . ? C43 C48 C70 117.6(3) . . ? C47 C48 C70 121.4(3) . . ? C45 C49 C50 111.4(3) . . ? C45 C49 C51 111.4(3) . . ? C50 C49 C51 110.4(3) . . ? C45 C49 H49 107.8 . . ? C50 C49 H49 107.8 . . ? C51 C49 H49 107.8 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C53 C52 C54 111.2(3) . . ? C53 C52 C47 110.5(3) . . ? C54 C52 C47 111.8(3) . . ? C53 C52 H52 107.7 . . ? C54 C52 H52 107.7 . . ? C47 C52 H52 107.7 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C56 C55 C60 118.6(3) . . ? C56 C55 C44 121.5(3) . . ? C60 C55 C44 119.8(3) . . ? C55 C56 C57 119.6(3) . . ? C55 C56 C61 121.5(3) . . ? C57 C56 C61 118.9(3) . . ? C58 C57 C56 122.3(3) . . ? C58 C57 H57 118.9 . . ? C56 C57 H57 118.9 . . ? C59 C58 C57 117.1(3) . . ? C59 C58 C64 119.7(3) . . ? C57 C58 C64 123.3(3) . . ? C60 C59 C58 123.4(4) . . ? C60 C59 H59 118.3 . . ? C58 C59 H59 118.3 . . ? C59 C60 C55 119.1(3) . . ? C59 C60 C67 120.6(3) . . ? C55 C60 C67 120.3(3) . . ? C62 C61 C56 113.4(3) . . ? C62 C61 C63 110.2(3) . . ? C56 C61 C63 111.1(3) . . ? C62 C61 H61 107.3 . . ? C56 C61 H61 107.3 . . ? C63 C61 H61 107.3 . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C65 C64 C66 111.7(5) . . ? C65 C64 C58 110.7(4) . . ? C66 C64 C58 113.3(4) . . ? C65 C64 H64 106.9 . . ? C66 C64 H64 106.9 . . ? C58 C64 H64 106.9 . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C69 C67 C60 111.1(4) . . ? C69 C67 C68 110.9(4) . . ? C60 C67 C68 111.0(3) . . ? C69 C67 H67 107.9 . . ? C60 C67 H67 107.9 . . ? C68 C67 H67 107.9 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C67 C69 H69A 109.5 . . ? C67 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C67 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C71 C70 C75 119.3(3) . . ? C71 C70 C48 121.7(3) . . ? C75 C70 C48 118.9(3) . . ? C72 C71 C70 119.6(3) . . ? C72 C71 C76 119.4(3) . . ? C70 C71 C76 120.9(3) . . ? C71 C72 C73 122.7(3) . . ? C71 C72 H72 118.7 . . ? C73 C72 H72 118.7 . . ? C72 C73 C74 117.6(3) . . ? C72 C73 C79 122.6(3) . . ? C74 C73 C79 119.8(3) . . ? C73 C74 C75 121.8(3) . . ? C73 C74 H74 119.1 . . ? C75 C74 H74 119.1 . . ? C74 C75 C70 119.0(3) . . ? C74 C75 C82 119.4(3) . . ? C70 C75 C82 121.6(3) . . ? C77 C76 C71 112.0(3) . . ? C77 C76 C78 110.0(3) . . ? C71 C76 C78 110.8(3) . . ? C77 C76 H76 108.0 . . ? C71 C76 H76 108.0 . . ? C78 C76 H76 108.0 . . ? C76 C77 H77A 109.5 . . ? C76 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C76 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C76 C78 H78A 109.5 . . ? C76 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C76 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C81 C79 C73 112.5(3) . . ? C81 C79 C80 110.1(3) . . ? C73 C79 C80 110.3(3) . . ? C81 C79 H79 107.9 . . ? C73 C79 H79 107.9 . . ? C80 C79 H79 107.9 . . ? C79 C80 H80A 109.5 . . ? C79 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C79 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C79 C81 H81A 109.5 . . ? C79 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C79 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C83 C82 C75 112.1(3) . . ? C83 C82 C84 109.9(4) . . ? C75 C82 C84 111.0(3) . . ? C83 C82 H82 107.9 . . ? C75 C82 H82 107.9 . . ? C84 C82 H82 107.9 . . ? C82 C83 H83A 109.5 . . ? C82 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C82 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C82 C84 H84A 109.5 . . ? C82 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C82 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C92 C91 C96 120.0 . . ? Mn2 C91 Mn1 102.81(9) . . ? C92 C91 H91 120.0 . . ? C96 C91 H91 120.0 . . ? Mn2 C91 H91 128.7 . . ? Mn1 C91 H91 128.5 . . ? C93 C92 C91 120.0 . . ? Mn2 C92 Mn1 103.16(10) . . ? C93 C92 H92 120.0 . . ? C91 C92 H92 120.0 . . ? Mn2 C92 H92 128.4 . . ? Mn1 C92 H92 128.4 . . ? C92 C93 C94 120.0 . . ? Mn2 C93 Mn1 104.39(11) . . ? C92 C93 H93 120.0 . . ? C94 C93 H93 120.0 . . ? Mn2 C93 H93 127.7 . . ? Mn1 C93 H93 127.9 . . ? C95 C94 C93 120.0 . . ? Mn1 C94 Mn2 105.29(9) . . ? C95 C94 H94 120.0 . . ? C93 C94 H94 120.0 . . ? Mn1 C94 H94 127.4 . . ? Mn2 C94 H94 127.3 . . ? C94 C95 C96 120.0 . . ? Mn1 C95 Mn2 104.91(10) . . ? C94 C95 H95 120.0 . . ? C96 C95 H95 120.0 . . ? Mn1 C95 H95 127.5 . . ? Mn2 C95 H95 127.6 . . ? C95 C96 C91 120.0 . . ? Mn1 C96 Mn2 103.66(11) . . ? C95 C96 H96 120.0 . . ? C91 C96 H96 120.0 . . ? Mn1 C96 H96 128.0 . . ? Mn2 C96 H96 128.3 . . ? C101 Mn3 C94G 140.72(11) . . ? C101 Mn3 C93G 141.47(11) . . ? C101 Mn3 C95G 141.23(12) . . ? C101 Mn3 C92G 142.73(12) . . ? C101 Mn3 C96G 142.49(11) . . ? C101 Mn3 C91G 143.26(11) . . ? C143 Mn4 C94G 140.10(11) . . ? C143 Mn4 C95G 143.06(13) . . ? C143 Mn4 C93G 139.18(12) . . ? C143 Mn4 C96G 145.15(12) . . ? C143 Mn4 C92G 141.12(12) . . ? C143 Mn4 C91G 144.10(11) . . ? C106 C101 C102 117.1(3) . . ? C106 C101 Mn3 121.3(2) . . ? C102 C101 Mn3 121.5(2) . . ? C103 C102 C101 121.7(3) . . ? C103 C102 C113 122.0(3) . . ? C101 C102 C113 116.2(3) . . ? C104 C103 C102 117.8(3) . . ? C104 C103 C107 120.4(3) . . ? C102 C103 C107 121.8(3) . . ? C103 C104 C105 123.8(3) . . ? C103 C104 H104 118.1 . . ? C105 C104 H104 118.1 . . ? C104 C105 C106 117.1(3) . . ? C104 C105 C110 119.2(3) . . ? C106 C105 C110 123.6(3) . . ? C105 C106 C101 122.4(3) . . ? C105 C106 C128 121.3(3) . . ? C101 C106 C128 116.3(3) . . ? C103 C107 C109 111.2(3) . . ? C103 C107 C108 111.5(3) . . ? C109 C107 C108 110.5(3) . . ? C103 C107 H107 107.8 . . ? C109 C107 H107 107.8 . . ? C108 C107 H107 107.8 . . ? C107 C108 H10A 109.5 . . ? C107 C108 H10B 109.5 . . ? H10A C108 H10B 109.5 . . ? C107 C108 H10C 109.5 . . ? H10A C108 H10C 109.5 . . ? H10B C108 H10C 109.5 . . ? C107 C109 H10D 109.5 . . ? C107 C109 H10E 109.5 . . ? H10D C109 H10E 109.5 . . ? C107 C109 H10F 109.5 . . ? H10D C109 H10F 109.5 . . ? H10E C109 H10F 109.5 . . ? C105 C110 C112 112.9(3) . . ? C105 C110 C111 111.9(3) . . ? C112 C110 C111 109.3(3) . . ? C105 C110 H110 107.5 . . ? C112 C110 H110 107.5 . . ? C111 C110 H110 107.5 . . ? C110 C111 H11D 109.5 . . ? C110 C111 H11E 109.5 . . ? H11D C111 H11E 109.5 . . ? C110 C111 H11F 109.5 . . ? H11D C111 H11F 109.5 . . ? H11E C111 H11F 109.5 . . ? C110 C112 H11G 109.5 . . ? C110 C112 H11H 109.5 . . ? H11G C112 H11H 109.5 . . ? C110 C112 H11I 109.5 . . ? H11G C112 H11I 109.5 . . ? H11H C112 H11I 109.5 . . ? C118 C113 C114 118.9(3) . . ? C118 C113 C102 119.6(3) . . ? C114 C113 C102 121.4(3) . . ? C115 C114 C113 119.4(3) . . ? C115 C114 C119 119.4(3) . . ? C113 C114 C119 121.2(3) . . ? C114 C115 C116 122.2(3) . . ? C114 C115 H115 118.9 . . ? C116 C115 H115 118.9 . . ? C117 C116 C115 117.9(3) . . ? C117 C116 C122 121.3(3) . . ? C115 C116 C122 120.8(3) . . ? C116 C117 C118 122.2(3) . . ? C116 C117 H117 118.9 . . ? C118 C117 H117 118.9 . . ? C117 C118 C113 119.2(3) . . ? C117 C118 C125 119.4(3) . . ? C113 C118 C125 121.3(3) . . ? C114 C119 C121 112.3(3) . . ? C114 C119 C120 111.4(3) . . ? C121 C119 C120 110.6(3) . . ? C114 C119 H119 107.4 . . ? C121 C119 H119 107.4 . . ? C120 C119 H119 107.4 . . ? C119 C120 H12D 109.5 . . ? C119 C120 H12E 109.5 . . ? H12D C120 H12E 109.5 . . ? C119 C120 H12F 109.5 . . ? H12D C120 H12F 109.5 . . ? H12E C120 H12F 109.5 . . ? C119 C121 H12G 109.5 . . ? C119 C121 H12H 109.5 . . ? H12G C121 H12H 109.5 . . ? C119 C121 H12I 109.5 . . ? H12G C121 H12I 109.5 . . ? H12H C121 H12I 109.5 . . ? C124 C122 C116 112.3(3) . . ? C124 C122 C123 111.1(3) . . ? C116 C122 C123 110.6(3) . . ? C124 C122 H122 107.6 . . ? C116 C122 H122 107.6 . . ? C123 C122 H122 107.6 . . ? C122 C123 H12J 109.5 . . ? C122 C123 H12K 109.5 . . ? H12J C123 H12K 109.5 . . ? C122 C123 H12L 109.5 . . ? H12J C123 H12L 109.5 . . ? H12K C123 H12L 109.5 . . ? C122 C124 H12M 109.5 . . ? C122 C124 H12N 109.5 . . ? H12M C124 H12N 109.5 . . ? C122 C124 H12O 109.5 . . ? H12M C124 H12O 109.5 . . ? H12N C124 H12O 109.5 . . ? C126 C125 C118 111.7(3) . . ? C126 C125 C127 111.0(3) . . ? C118 C125 C127 110.8(3) . . ? C126 C125 H125 107.7 . . ? C118 C125 H125 107.7 . . ? C127 C125 H125 107.7 . . ? C125 C126 H12P 109.5 . . ? C125 C126 H12Q 109.5 . . ? H12P C126 H12Q 109.5 . . ? C125 C126 H12R 109.5 . . ? H12P C126 H12R 109.5 . . ? H12Q C126 H12R 109.5 . . ? C125 C127 H12S 109.5 . . ? C125 C127 H12T 109.5 . . ? H12S C127 H12T 109.5 . . ? C125 C127 H12U 109.5 . . ? H12S C127 H12U 109.5 . . ? H12T C127 H12U 109.5 . . ? C129 C128 C133 120.1(3) . . ? C129 C128 C106 121.0(3) . . ? C133 C128 C106 118.8(3) . . ? C130 C129 C128 118.6(3) . . ? C130 C129 C134 119.6(3) . . ? C128 C129 C134 121.8(3) . . ? C131 C130 C129 122.8(3) . . ? C131 C130 H130 118.6 . . ? C129 C130 H130 118.6 . . ? C130 C131 C132 117.4(3) . . ? C130 C131 C137 119.1(3) . . ? C132 C131 C137 123.5(3) . . ? C131 C132 C133 122.2(3) . . ? C131 C132 H132 118.9 . . ? C133 C132 H132 118.9 . . ? C132 C133 C128 118.8(3) . . ? C132 C133 C140 119.5(3) . . ? C128 C133 C140 121.7(3) . . ? C129 C134 C135 111.6(3) . . ? C129 C134 C136 111.3(3) . . ? C135 C134 C136 109.7(3) . . ? C129 C134 H134 108.0 . . ? C135 C134 H134 108.0 . . ? C136 C134 H134 108.0 . . ? C134 C135 H13A 109.5 . . ? C134 C135 H13B 109.5 . . ? H13A C135 H13B 109.5 . . ? C134 C135 H13C 109.5 . . ? H13A C135 H13C 109.5 . . ? H13B C135 H13C 109.5 . . ? C134 C136 H13D 109.5 . . ? C134 C136 H13E 109.5 . . ? H13D C136 H13E 109.5 . . ? C134 C136 H13F 109.5 . . ? H13D C136 H13F 109.5 . . ? H13E C136 H13F 109.5 . . ? C138 C137 C131 115.4(4) . . ? C138 C137 C139 112.0(4) . . ? C131 C137 C139 109.2(3) . . ? C138 C137 H137 106.6 . . ? C131 C137 H137 106.6 . . ? C139 C137 H137 106.6 . . ? C137 C138 H13G 109.5 . . ? C137 C138 H13H 109.5 . . ? H13G C138 H13H 109.5 . . ? C137 C138 H13I 109.5 . . ? H13G C138 H13I 109.5 . . ? H13H C138 H13I 109.5 . . ? C137 C139 H13J 109.5 . . ? C137 C139 H13K 109.5 . . ? H13J C139 H13K 109.5 . . ? C137 C139 H13L 109.5 . . ? H13J C139 H13L 109.5 . . ? H13K C139 H13L 109.5 . . ? C133 C140 C142 112.4(3) . . ? C133 C140 C141 111.2(3) . . ? C142 C140 C141 109.4(3) . . ? C133 C140 H140 107.9 . . ? C142 C140 H140 107.9 . . ? C141 C140 H140 107.9 . . ? C140 C141 H14A 109.5 . . ? C140 C141 H14B 109.5 . . ? H14A C141 H14B 109.5 . . ? C140 C141 H14C 109.5 . . ? H14A C141 H14C 109.5 . . ? H14B C141 H14C 109.5 . . ? C140 C142 H14D 109.5 . . ? C140 C142 H14E 109.5 . . ? H14D C142 H14E 109.5 . . ? C140 C142 H14F 109.5 . . ? H14D C142 H14F 109.5 . . ? H14E C142 H14F 109.5 . . ? C144 C143 C148 117.9(3) . . ? C144 C143 Mn4 121.4(2) . . ? C148 C143 Mn4 120.7(2) . . ? C143 C144 C145 122.2(3) . . ? C143 C144 C155 116.3(3) . . ? C145 C144 C155 121.5(3) . . ? C146 C145 C144 117.2(3) . . ? C146 C145 C149 120.0(3) . . ? C144 C145 C149 122.8(3) . . ? C145 C146 C147 123.9(3) . . ? C145 C146 H146 118.0 . . ? C147 C146 H146 118.0 . . ? C148 C147 C146 117.4(3) . . ? C148 C147 C152 123.4(3) . . ? C146 C147 C152 119.1(3) . . ? C147 C148 C143 121.3(3) . . ? C147 C148 C170 121.5(3) . . ? C143 C148 C170 117.2(3) . . ? C145 C149 C151 111.7(3) . . ? C145 C149 C150 111.7(3) . . ? C151 C149 C150 109.9(3) . . ? C145 C149 H149 107.8 . . ? C151 C149 H149 107.8 . . ? C150 C149 H149 107.8 . . ? C149 C150 H15A 109.5 . . ? C149 C150 H15B 109.5 . . ? H15A C150 H15B 109.5 . . ? C149 C150 H15C 109.5 . . ? H15A C150 H15C 109.5 . . ? H15B C150 H15C 109.5 . . ? C149 C151 H15D 109.5 . . ? C149 C151 H15E 109.5 . . ? H15D C151 H15E 109.5 . . ? C149 C151 H15F 109.5 . . ? H15D C151 H15F 109.5 . . ? H15E C151 H15F 109.5 . . ? C147 C152 C153 112.6(3) . . ? C147 C152 C154 112.0(3) . . ? C153 C152 C154 109.6(3) . . ? C147 C152 H152 107.5 . . ? C153 C152 H152 107.5 . . ? C154 C152 H152 107.5 . . ? C152 C153 H15G 109.5 . . ? C152 C153 H15H 109.5 . . ? H15G C153 H15H 109.5 . . ? C152 C153 H15I 109.5 . . ? H15G C153 H15I 109.5 . . ? H15H C153 H15I 109.5 . . ? C152 C154 H15J 109.5 . . ? C152 C154 H15K 109.5 . . ? H15J C154 H15K 109.5 . . ? C152 C154 H15L 109.5 . . ? H15J C154 H15L 109.5 . . ? H15K C154 H15L 109.5 . . ? C156 C155 C160 120.4(3) . . ? C156 C155 C144 119.4(3) . . ? C160 C155 C144 120.2(3) . . ? C157 C156 C155 118.9(3) . . ? C157 C156 C161 118.6(3) . . ? C155 C156 C161 122.4(3) . . ? C156 C157 C158 122.6(4) . . ? C156 C157 H157 118.7 . . ? C158 C157 H157 118.7 . . ? C157 C158 C159 117.2(3) . . ? C157 C158 C164 119.9(4) . . ? C159 C158 C164 122.9(4) . . ? C158 C159 C160 122.8(4) . . ? C158 C159 H159 118.6 . . ? C160 C159 H159 118.6 . . ? C159 C160 C155 118.0(3) . . ? C159 C160 C167 120.1(3) . . ? C155 C160 C167 121.9(3) . . ? C162 C161 C156 111.9(3) . . ? C162 C161 C163 110.2(3) . . ? C156 C161 C163 112.3(3) . . ? C162 C161 H161 107.4 . . ? C156 C161 H161 107.4 . . ? C163 C161 H161 107.4 . . ? C161 C162 H16A 109.5 . . ? C161 C162 H16B 109.5 . . ? H16A C162 H16B 109.5 . . ? C161 C162 H16C 109.5 . . ? H16A C162 H16C 109.5 . . ? H16B C162 H16C 109.5 . . ? C161 C163 H16D 109.5 . . ? C161 C163 H16E 109.5 . . ? H16D C163 H16E 109.5 . . ? C161 C163 H16F 109.5 . . ? H16D C163 H16F 109.5 . . ? H16E C163 H16F 109.5 . . ? C166 C164 C158 114.9(4) . . ? C166 C164 C165 113.5(4) . . ? C158 C164 C165 111.0(4) . . ? C166 C164 H164 105.5 . . ? C158 C164 H164 105.5 . . ? C165 C164 H164 105.5 . . ? C164 C165 H16G 109.5 . . ? C164 C165 H16H 109.5 . . ? H16G C165 H16H 109.5 . . ? C164 C165 H16I 109.5 . . ? H16G C165 H16I 109.5 . . ? H16H C165 H16I 109.5 . . ? C164 C166 H16J 109.5 . . ? C164 C166 H16K 109.5 . . ? H16J C166 H16K 109.5 . . ? C164 C166 H16L 109.5 . . ? H16J C166 H16L 109.5 . . ? H16K C166 H16L 109.5 . . ? C160 C167 C168 112.4(3) . . ? C160 C167 C169 111.4(3) . . ? C168 C167 C169 109.1(3) . . ? C160 C167 H167 107.9 . . ? C168 C167 H167 107.9 . . ? C169 C167 H167 107.9 . . ? C167 C168 H16M 109.5 . . ? C167 C168 H16N 109.5 . . ? H16M C168 H16N 109.5 . . ? C167 C168 H16O 109.5 . . ? H16M C168 H16O 109.5 . . ? H16N C168 H16O 109.5 . . ? C167 C169 H16P 109.5 . . ? C167 C169 H16Q 109.5 . . ? H16P C169 H16Q 109.5 . . ? C167 C169 H16R 109.5 . . ? H16P C169 H16R 109.5 . . ? H16Q C169 H16R 109.5 . . ? C175 C170 C171 119.2(3) . . ? C175 C170 C148 121.3(3) . . ? C171 C170 C148 119.4(3) . . ? C172 C171 C170 119.3(3) . . ? C172 C171 C176 119.3(3) . . ? C170 C171 C176 121.4(3) . . ? C173 C172 C171 122.9(3) . . ? C173 C172 H172 118.6 . . ? C171 C172 H172 118.6 . . ? C174 C173 C172 117.8(3) . . ? C174 C173 C179 121.4(3) . . ? C172 C173 C179 120.8(3) . . ? C173 C174 C175 122.3(3) . . ? C173 C174 H174 118.8 . . ? C175 C174 H174 118.8 . . ? C170 C175 C174 118.3(3) . . ? C170 C175 C182 122.3(3) . . ? C174 C175 C182 119.4(3) . . ? C177 C176 C178 111.8(4) . . ? C177 C176 C171 111.2(3) . . ? C178 C176 C171 111.1(3) . . ? C177 C176 H176 107.5 . . ? C178 C176 H176 107.5 . . ? C171 C176 H176 107.5 . . ? C176 C177 H17A 109.5 . . ? C176 C177 H17B 109.5 . . ? H17A C177 H17B 109.5 . . ? C176 C177 H17C 109.5 . . ? H17A C177 H17C 109.5 . . ? H17B C177 H17C 109.5 . . ? C176 C178 H17D 109.5 . . ? C176 C178 H17E 109.5 . . ? H17D C178 H17E 109.5 . . ? C176 C178 H17F 109.5 . . ? H17D C178 H17F 109.5 . . ? H17E C178 H17F 109.5 . . ? C180 C179 C173 110.6(3) . . ? C180 C179 C181 109.7(3) . . ? C173 C179 C181 112.1(3) . . ? C180 C179 H179 108.1 . . ? C173 C179 H179 108.1 . . ? C181 C179 H179 108.1 . . ? C179 C180 H18A 109.5 . . ? C179 C180 H18B 109.5 . . ? H18A C180 H18B 109.5 . . ? C179 C180 H18C 109.5 . . ? H18A C180 H18C 109.5 . . ? H18B C180 H18C 109.5 . . ? C179 C181 H18D 109.5 . . ? C179 C181 H18E 109.5 . . ? H18D C181 H18E 109.5 . . ? C179 C181 H18F 109.5 . . ? H18D C181 H18F 109.5 . . ? H18E C181 H18F 109.5 . . ? C183 C182 C175 113.0(3) . . ? C183 C182 C184 110.2(3) . . ? C175 C182 C184 111.7(3) . . ? C183 C182 H182 107.2 . . ? C175 C182 H182 107.2 . . ? C184 C182 H182 107.2 . . ? C182 C183 H18G 109.5 . . ? C182 C183 H18H 109.5 . . ? H18G C183 H18H 109.5 . . ? C182 C183 H18I 109.5 . . ? H18G C183 H18I 109.5 . . ? H18H C183 H18I 109.5 . . ? C182 C184 H18J 109.5 . . ? C182 C184 H18K 109.5 . . ? H18J C184 H18K 109.5 . . ? C182 C184 H18L 109.5 . . ? H18J C184 H18L 109.5 . . ? H18K C184 H18L 109.5 . . ? C92G C91G C96G 120.0 . . ? C92G C91G Mn3 71.83(9) . . ? C96G C91G Mn3 72.00(10) . . ? C92G C91G Mn4 72.16(10) . . ? C96G C91G Mn4 71.54(10) . . ? Mn3 C91G Mn4 103.09(9) . . ? C92G C91G H91G 120.0 . . ? C96G C91G H91G 120.0 . . ? Mn3 C91G H91G 128.4 . . ? Mn4 C91G H91G 128.5 . . ? C93G C92G C91G 120.0 . . ? C93G C92G Mn3 71.61(9) . . ? C91G C92G Mn3 72.43(9) . . ? C93G C92G Mn4 71.35(9) . . ? C91G C92G Mn4 72.44(9) . . ? Mn3 C92G Mn4 103.44(10) . . ? C93G C92G H92G 120.0 . . ? C91G C92G H92G 120.0 . . ? Mn3 C92G H92G 128.1 . . ? Mn4 C92G H92G 128.4 . . ? C94G C93G C92G 120.0 . . ? C94G C93G Mn3 71.85(9) . . ? C92G C93G Mn3 72.49(9) . . ? C94G C93G Mn4 71.33(10) . . ? C92G C93G Mn4 73.05(9) . . ? Mn3 C93G Mn4 104.51(10) . . ? C94G C93G H93G 120.0 . . ? C92G C93G H93G 120.0 . . ? Mn3 C93G H93G 127.8 . . ? Mn4 C93G H93G 127.7 . . ? C93G C94G C95G 120.0 . . ? C93G C94G Mn4 72.75(10) . . ? C95G C94G Mn4 72.12(10) . . ? C93G C94G Mn3 72.13(10) . . ? C95G C94G Mn3 72.31(9) . . ? Mn4 C94G Mn3 105.23(9) . . ? C93G C94G H94G 120.0 . . ? C95G C94G H94G 120.0 . . ? Mn4 C94G H94G 127.1 . . ? Mn3 C94G H94G 127.6 . . ? C96G C95G C94G 120.0 . . ? C96G C95G Mn4 72.93(9) . . ? C94G C95G Mn4 71.83(9) . . ? C96G C95G Mn3 72.53(9) . . ? C94G C95G Mn3 71.70(9) . . ? Mn4 C95G Mn3 104.85(11) . . ? C96G C95G H95G 120.0 . . ? C94G C95G H95G 120.0 . . ? Mn4 C95G H95G 127.2 . . ? Mn3 C95G H95G 127.9 . . ? C95G C96G C91G 120.0 . . ? C95G C96G Mn3 71.64(9) . . ? C91G C96G Mn3 72.28(9) . . ? C95G C96G Mn4 71.23(9) . . ? C91G C96G Mn4 72.95(10) . . ? Mn3 C96G Mn4 103.77(10) . . ? C95G C96G H96G 120.0 . . ? C91G C96G H96G 120.0 . . ? Mn3 C96G H96G 128.3 . . ? Mn4 C96G H96G 128.0 . . ? C206 C201 C202 123.1(8) . . ? C206 C201 C207 123.3(8) . . ? C202 C201 C207 112.1(8) . . ? C203 C202 C201 113.8(10) . . ? C203 C202 H202 123.1 . . ? C201 C202 H202 123.1 . . ? C202 C203 C204 126.5(9) . . ? C202 C203 H203 116.7 . . ? C204 C203 H203 116.7 . . ? C205 C204 C203 116.5(8) . . ? C205 C204 H204 121.7 . . ? C203 C204 H204 121.7 . . ? C204 C205 C206 118.1(7) . . ? C204 C205 H205 121.0 . . ? C206 C205 H205 121.0 . . ? C201 C206 C205 120.3(6) . . ? C201 C206 H206 119.8 . . ? C205 C206 H206 119.8 . . ? C201 C207 H20D 109.5 . . ? C201 C207 H20E 109.5 . . ? H20D C207 H20E 109.5 . . ? C201 C207 H20F 109.5 . . ? H20D C207 H20F 109.5 . . ? H20E C207 H20F 109.5 . . ? C212 C211 C216 123.1(5) . . ? C212 C211 H211 118.5 . . ? C216 C211 H211 118.5 . . ? C211 C212 C213 118.5(6) . . ? C211 C212 H212 120.8 . . ? C213 C212 H212 120.8 . . ? C214 C213 C212 121.6(6) . . ? C214 C213 H213 119.2 . . ? C212 C213 H213 119.2 . . ? C213 C214 C215 118.3(5) . . ? C213 C214 H214 120.8 . . ? C215 C214 H214 120.8 . . ? C216 C215 C214 120.3(5) . . ? C216 C215 H215 119.9 . . ? C214 C215 H215 119.9 . . ? C215 C216 C211 118.1(5) . . ? C215 C216 C217 120.3(5) . . ? C211 C216 C217 121.6(5) . . ? C216 C217 H21D 109.5 . . ? C216 C217 H21E 109.5 . . ? H21D C217 H21E 109.5 . . ? C216 C217 H21F 109.5 . . ? H21D C217 H21F 109.5 . . ? H21E C217 H21F 109.5 . . ? C222 C221 C226 119.9(6) . . ? C222 C221 H221 120.1 . . ? C226 C221 H221 120.1 . . ? C221 C222 C223 121.4(7) . . ? C221 C222 H222 119.3 . . ? C223 C222 H222 119.3 . . ? C224 C223 C222 118.5(6) . . ? C224 C223 H223 120.8 . . ? C222 C223 H223 120.8 . . ? C223 C224 C225 120.8(6) . . ? C223 C224 H224 119.6 . . ? C225 C224 H224 119.6 . . ? C224 C225 C226 121.0(5) . . ? C224 C225 H225 119.5 . . ? C226 C225 H225 119.5 . . ? C225 C226 C221 118.4(5) . . ? C225 C226 C227 120.8(4) . . ? C221 C226 C227 120.7(5) . . ? C226 C227 H22A 109.5 . . ? C226 C227 H22B 109.5 . . ? H22A C227 H22B 109.5 . . ? C226 C227 H22C 109.5 . . ? H22A C227 H22C 109.5 . . ? H22B C227 H22C 109.5 . . ? C232 C231 C236 118.6(3) . . ? C232 C231 C237 121.1(4) . . ? C236 C231 C237 120.3(4) . . ? C231 C232 C233 121.5(3) . . ? C231 C232 H232 119.2 . . ? C233 C232 H232 119.2 . . ? C234 C233 C232 119.0(4) . . ? C234 C233 H233 120.5 . . ? C232 C233 H233 120.5 . . ? C235 C234 C233 120.5(4) . . ? C235 C234 H234 119.7 . . ? C233 C234 H234 119.7 . . ? C234 C235 C236 119.5(4) . . ? C234 C235 H235 120.3 . . ? C236 C235 H235 120.3 . . ? C231 C236 C235 120.9(4) . . ? C231 C236 H236 119.6 . . ? C235 C236 H236 119.6 . . ? C231 C237 H23D 109.5 . . ? C231 C237 H23E 109.5 . . ? H23D C237 H23E 109.5 . . ? C231 C237 H23F 109.5 . . ? H23D C237 H23F 109.5 . . ? H23E C237 H23F 109.5 . . ? C246 C241 C242 116.4(4) . . ? C246 C241 C247 121.5(4) . . ? C242 C241 C247 122.1(3) . . ? C243 C242 C241 121.5(4) . . ? C243 C242 H242 119.3 . . ? C241 C242 H242 119.3 . . ? C244 C243 C242 120.4(4) . . ? C244 C243 H243 119.8 . . ? C242 C243 H243 119.8 . . ? C243 C244 C245 119.7(4) . . ? C243 C244 H244 120.2 . . ? C245 C244 H244 120.2 . . ? C246 C245 C244 120.0(4) . . ? C246 C245 H245 120.0 . . ? C244 C245 H245 120.0 . . ? C245 C246 C241 122.1(4) . . ? C245 C246 H246 118.9 . . ? C241 C246 H246 118.9 . . ? C241 C247 H24D 109.5 . . ? C241 C247 H24E 109.5 . . ? H24D C247 H24E 109.5 . . ? C241 C247 H24F 109.5 . . ? H24D C247 H24F 109.5 . . ? H24E C247 H24F 109.5 . . ? C252 C251 C256 118.2(4) . . ? C252 C251 C257 121.5(3) . . ? C256 C251 C257 120.3(4) . . ? C251 C252 C253 121.5(3) . . ? C251 C252 H252 119.3 . . ? C253 C252 H252 119.3 . . ? C254 C253 C252 120.1(4) . . ? C254 C253 H253 119.9 . . ? C252 C253 H253 119.9 . . ? C255 C254 C253 119.1(4) . . ? C255 C254 H254 120.4 . . ? C253 C254 H254 120.4 . . ? C254 C255 C256 120.5(4) . . ? C254 C255 H255 119.7 . . ? C256 C255 H255 119.7 . . ? C255 C256 C251 120.5(4) . . ? C255 C256 H256 119.7 . . ? C251 C256 H256 119.7 . . ? C251 C257 H25A 109.5 . . ? C251 C257 H25B 109.5 . . ? H25A C257 H25B 109.5 . . ? C251 C257 H25C 109.5 . . ? H25A C257 H25C 109.5 . . ? H25B C257 H25C 109.5 . . ? C266 C261 C262 117.2(4) . . ? C266 C261 C267 119.9(4) . . ? C262 C261 C267 122.9(4) . . ? C263 C262 C261 121.4(4) . . ? C263 C262 H262 119.3 . . ? C261 C262 H262 119.3 . . ? C264 C263 C262 120.7(4) . . ? C264 C263 H263 119.6 . . ? C262 C263 H263 119.6 . . ? C263 C264 C265 118.7(4) . . ? C263 C264 H264 120.7 . . ? C265 C264 H264 120.7 . . ? C264 C265 C266 120.5(4) . . ? C264 C265 H265 119.7 . . ? C266 C265 H265 119.7 . . ? C261 C266 C265 121.4(4) . . ? C261 C266 H266 119.3 . . ? C265 C266 H266 119.3 . . ? C261 C267 H26D 109.5 . . ? C261 C267 H26E 109.5 . . ? H26D C267 H26E 109.5 . . ? C261 C267 H26F 109.5 . . ? H26D C267 H26F 109.5 . . ? H26E C267 H26F 109.5 . . ? C276 C271 C272 119.3(6) . . ? C276 C271 C277 121.3(6) . . ? C272 C271 C277 119.4(6) . . ? C273 C272 C271 119.2(6) . . ? C273 C272 H272 120.4 . . ? C271 C272 H272 120.4 . . ? C272 C273 C274 120.2(6) . . ? C272 C273 H273 119.9 . . ? C274 C273 H273 119.9 . . ? C275 C274 C273 119.2(6) . . ? C275 C274 H274 120.4 . . ? C273 C274 H274 120.4 . . ? C274 C275 C276 121.4(7) . . ? C274 C275 H275 119.3 . . ? C276 C275 H275 119.3 . . ? C271 C276 C275 120.6(6) . . ? C271 C276 H276 119.7 . . ? C275 C276 H276 119.7 . . ? C271 C277 H27D 109.5 . . ? C271 C277 H27E 109.5 . . ? H27D C277 H27E 109.5 . . ? C271 C277 H27F 109.5 . . ? H27D C277 H27F 109.5 . . ? H27E C277 H27F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.11 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.554 _refine_diff_density_min -0.621 _refine_diff_density_rms 0.058 #===END data_pbcn _database_code_depnum_ccdc_archive 'CCDC 662781' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H67 Fe' _chemical_formula_sum 'C48 H67 Fe' _chemical_formula_weight 699.87 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_space_group_name_Hall '-P 2n 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 22.0866(14) _cell_length_b 10.9907(7) _cell_length_c 17.4459(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4234.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 3067 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 25.06 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.098 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1524 _exptl_absorpt_coefficient_mu 0.386 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.913 _exptl_absorpt_correction_T_max 0.936 _exptl_absorpt_process_details 'SADABS 2007/3 (Sheldrick, 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 43524 _diffrn_reflns_av_R_equivalents 0.1351 _diffrn_reflns_av_sigmaI/netI 0.0606 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 25.25 _reflns_number_total 3842 _reflns_number_gt 2357 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL 5.1, XP (Sheldrick, 1994)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+5.2199P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3842 _refine_ls_number_parameters 231 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0961 _refine_ls_R_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.1227 _refine_ls_wR_factor_gt 0.0953 _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_restrained_S_all 0.998 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5000 0.2245(3) 0.2500 0.0114(8) Uani 1 2 d S . . C2 C 0.54897(12) 0.1581(2) 0.21878(16) 0.0115(6) Uani 1 1 d . . . C3 C 0.55018(13) 0.0307(3) 0.22033(16) 0.0148(6) Uani 1 1 d . . . C4 C 0.5000 -0.0295(3) 0.2500 0.0152(8) Uani 1 2 d S . . H4 H 0.5000 -0.1141 0.2500 0.018 Uiso 1 2 calc SR . . C5 C 0.60399(13) -0.0422(3) 0.19099(17) 0.0176(7) Uani 1 1 d . . . H5 H 0.6357 0.0155 0.1760 0.021 Uiso 1 1 calc R . . C6 C 0.58711(14) -0.1175(3) 0.12012(18) 0.0246(8) Uani 1 1 d . . . H6A H 0.5574 -0.1773 0.1339 0.037 Uiso 1 1 calc R . . H6B H 0.6226 -0.1576 0.1007 0.037 Uiso 1 1 calc R . . H6C H 0.5708 -0.0649 0.0814 0.037 Uiso 1 1 calc R . . C7 C 0.62989(13) -0.1248(3) 0.2533(2) 0.0243(7) Uani 1 1 d . . . H7A H 0.6397 -0.0770 0.2977 0.037 Uiso 1 1 calc R . . H7B H 0.6658 -0.1640 0.2345 0.037 Uiso 1 1 calc R . . H7C H 0.6004 -0.1853 0.2669 0.037 Uiso 1 1 calc R . . C8 C 0.59983(12) 0.2323(2) 0.18433(16) 0.0123(6) Uani 1 1 d . . . C9 C 0.59709(12) 0.2687(2) 0.10691(16) 0.0133(6) Uani 1 1 d . . . C10 C 0.64005(13) 0.3503(3) 0.07900(16) 0.0166(6) Uani 1 1 d . . . H10 H 0.6376 0.3750 0.0281 0.020 Uiso 1 1 calc R . . C11 C 0.68647(12) 0.3962(3) 0.12435(16) 0.0148(6) Uani 1 1 d . . . C12 C 0.69057(13) 0.3531(3) 0.19934(16) 0.0148(6) Uani 1 1 d . . . H12 H 0.7225 0.3794 0.2300 0.018 Uiso 1 1 calc R . . C13 C 0.64865(12) 0.2721(2) 0.22997(15) 0.0133(6) Uani 1 1 d . . . C14 C 0.54867(13) 0.2195(3) 0.05285(16) 0.0162(6) Uani 1 1 d . . . H14 H 0.5274 0.1538 0.0797 0.019 Uiso 1 1 calc R . . C15 C 0.50195(15) 0.3167(3) 0.03243(17) 0.0242(7) Uani 1 1 d . . . H15A H 0.4821 0.3441 0.0782 0.036 Uiso 1 1 calc R . . H15B H 0.4725 0.2831 -0.0021 0.036 Uiso 1 1 calc R . . H15C H 0.5219 0.3842 0.0083 0.036 Uiso 1 1 calc R . . C16 C 0.57654(14) 0.1652(3) -0.02011(17) 0.0247(7) Uani 1 1 d . . . H16A H 0.5956 0.2286 -0.0493 0.037 Uiso 1 1 calc R . . H16B H 0.5453 0.1279 -0.0503 0.037 Uiso 1 1 calc R . . H16C H 0.6062 0.1051 -0.0063 0.037 Uiso 1 1 calc R . . C17 C 0.73117(13) 0.4909(3) 0.09585(17) 0.0189(7) Uani 1 1 d . . . H17 H 0.7662 0.4898 0.1304 0.023 Uiso 1 1 calc R . . C18 C 0.70317(15) 0.6177(3) 0.09979(19) 0.0282(8) Uani 1 1 d . . . H18A H 0.6689 0.6217 0.0661 0.042 Uiso 1 1 calc R . . H18B H 0.7327 0.6771 0.0844 0.042 Uiso 1 1 calc R . . H18C H 0.6904 0.6342 0.1514 0.042 Uiso 1 1 calc R . . C19 C 0.75418(15) 0.4646(3) 0.01508(17) 0.0253(7) Uani 1 1 d . . . H19A H 0.7738 0.3867 0.0142 0.038 Uiso 1 1 calc R . . H19B H 0.7825 0.5265 0.0002 0.038 Uiso 1 1 calc R . . H19C H 0.7207 0.4643 -0.0200 0.038 Uiso 1 1 calc R . . C20 C 0.65894(13) 0.2236(3) 0.31075(16) 0.0189(7) Uani 1 1 d . . . H20 H 0.6252 0.1693 0.3235 0.023 Uiso 1 1 calc R . . C21 C 0.66090(15) 0.3251(3) 0.37091(17) 0.0271(8) Uani 1 1 d . . . H21A H 0.6943 0.3784 0.3602 0.041 Uiso 1 1 calc R . . H21B H 0.6659 0.2900 0.4209 0.041 Uiso 1 1 calc R . . H21C H 0.6238 0.3704 0.3693 0.041 Uiso 1 1 calc R . . C22 C 0.71748(14) 0.1489(3) 0.31356(18) 0.0253(8) Uani 1 1 d . . . H22A H 0.7166 0.0881 0.2741 0.038 Uiso 1 1 calc R . . H22B H 0.7209 0.1101 0.3627 0.038 Uiso 1 1 calc R . . H22C H 0.7516 0.2016 0.3057 0.038 Uiso 1 1 calc R . . C23 C 0.46834(16) 0.5585(3) 0.1800(2) 0.0263(8) Uani 1 1 d . . . H23 H 0.4475 0.5586 0.1338 0.032 Uiso 1 1 calc R . . C24 C 0.53228(15) 0.5586(3) 0.1803(2) 0.0252(8) Uani 1 1 d . . . H24 H 0.5535 0.5589 0.1343 0.030 Uiso 1 1 calc R . . C25 C 0.56381(14) 0.5584(2) 0.2504(2) 0.0258(7) Uani 1 1 d . . . H25 H 0.6059 0.5581 0.2507 0.031 Uiso 1 1 calc R . . Fe1 Fe 0.5000 0.40904(5) 0.2500 0.01598(17) Uani 1 2 d S . . 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 C1 0.0148(19) 0.0098(18) 0.0095(18) 0.000 -0.0001(18) 0.000 C2 0.0113(14) 0.0143(15) 0.0089(13) -0.0011(12) -0.0040(11) -0.0006(12) C3 0.0129(15) 0.0152(15) 0.0162(15) 0.0000(12) -0.0041(12) 0.0007(12) C4 0.017(2) 0.0053(18) 0.023(2) 0.000 -0.002(2) 0.000 C5 0.0128(15) 0.0111(14) 0.0289(17) -0.0010(13) 0.0037(13) -0.0021(12) C6 0.0227(17) 0.0199(17) 0.0312(19) -0.0036(14) 0.0062(14) 0.0026(14) C7 0.0151(15) 0.0166(15) 0.041(2) -0.0002(16) -0.0006(16) 0.0026(12) C8 0.0103(14) 0.0088(13) 0.0179(16) 0.0001(12) 0.0018(12) 0.0016(11) C9 0.0129(14) 0.0113(14) 0.0158(15) -0.0014(12) -0.0010(12) 0.0024(12) C10 0.0194(16) 0.0193(15) 0.0112(15) 0.0027(12) -0.0017(13) 0.0035(13) C11 0.0125(14) 0.0135(15) 0.0184(15) 0.0008(13) 0.0022(12) 0.0004(12) C12 0.0126(15) 0.0148(14) 0.0170(16) -0.0021(12) -0.0014(12) 0.0016(12) C13 0.0149(15) 0.0098(13) 0.0153(16) -0.0015(11) 0.0020(11) 0.0011(12) C14 0.0163(15) 0.0172(15) 0.0150(16) 0.0013(13) -0.0012(12) -0.0010(13) C15 0.0221(16) 0.0285(16) 0.0222(16) -0.0073(13) -0.0076(15) 0.0060(16) C16 0.0228(17) 0.0287(19) 0.0225(17) -0.0095(15) -0.0043(14) 0.0003(14) C17 0.0173(16) 0.0213(16) 0.0180(16) 0.0062(13) -0.0001(13) -0.0065(13) C18 0.036(2) 0.0167(17) 0.0318(19) 0.0012(14) 0.0080(16) -0.0075(15) C19 0.0245(17) 0.0250(17) 0.0266(18) 0.0054(15) 0.0083(15) -0.0022(14) C20 0.0193(16) 0.0224(16) 0.0149(15) 0.0014(13) -0.0008(13) -0.0053(13) C21 0.0297(18) 0.035(2) 0.0162(16) -0.0047(15) -0.0004(14) -0.0016(16) C22 0.0274(19) 0.0280(18) 0.0204(17) 0.0085(15) -0.0062(14) -0.0011(15) C23 0.038(2) 0.0127(17) 0.028(2) 0.0059(14) -0.0010(16) 0.0040(15) C24 0.033(2) 0.0125(17) 0.030(2) 0.0018(14) 0.0107(16) -0.0010(15) C25 0.0272(17) 0.0093(14) 0.0410(19) 0.0009(16) 0.0055(18) -0.0052(12) Fe1 0.0209(3) 0.0082(3) 0.0189(3) 0.000 0.0032(3) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.413(3) 3_655 ? C1 C2 1.413(3) . ? C1 Fe1 2.029(4) . ? C2 C3 1.401(4) . ? C2 C8 1.512(4) . ? C3 C4 1.391(3) . ? C3 C5 1.522(4) . ? C4 C3 1.391(3) 3_655 ? C4 H4 0.9300 . ? C5 C7 1.528(4) . ? C5 C6 1.534(4) . ? C5 H5 0.9800 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 C13 1.410(4) . ? C8 C9 1.410(4) . ? C9 C10 1.394(4) . ? C9 C14 1.525(4) . ? C10 C11 1.390(4) . ? C10 H10 0.9300 . ? C11 C12 1.394(4) . ? C11 C17 1.518(4) . ? C12 C13 1.391(4) . ? C12 H12 0.9300 . ? C13 C20 1.524(4) . ? C14 C15 1.528(4) . ? C14 C16 1.535(4) . ? C14 H14 0.9800 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 C19 1.525(4) . ? C17 C18 1.527(4) . ? C17 H17 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C22 1.532(4) . ? C20 C21 1.532(4) . ? C20 H20 0.9800 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 C25 1.406(5) 3_655 ? C23 C24 1.412(4) . ? C23 Fe1 2.163(3) . ? C23 H23 0.9300 . ? C24 C25 1.407(5) . ? C24 Fe1 2.166(3) . ? C24 H24 0.9300 . ? C25 C23 1.406(5) 3_655 ? C25 Fe1 2.163(3) . ? C25 H25 0.9300 . ? Fe1 C23 2.163(3) 3_655 ? Fe1 C25 2.163(3) 3_655 ? Fe1 C24 2.166(3) 3_655 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C2 117.9(3) 3_655 . ? C2 C1 Fe1 121.05(17) 3_655 . ? C2 C1 Fe1 121.05(17) . . ? C3 C2 C1 121.5(3) . . ? C3 C2 C8 122.1(3) . . ? C1 C2 C8 116.4(2) . . ? C4 C3 C2 117.9(3) . . ? C4 C3 C5 119.8(3) . . ? C2 C3 C5 122.3(3) . . ? C3 C4 C3 123.2(4) 3_655 . ? C3 C4 H4 118.4 3_655 . ? C3 C4 H4 118.4 . . ? C3 C5 C7 111.5(2) . . ? C3 C5 C6 111.4(2) . . ? C7 C5 C6 110.1(2) . . ? C3 C5 H5 107.9 . . ? C7 C5 H5 107.9 . . ? C6 C5 H5 107.9 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C13 C8 C9 119.0(2) . . ? C13 C8 C2 120.7(2) . . ? C9 C8 C2 120.1(2) . . ? C10 C9 C8 119.2(3) . . ? C10 C9 C14 119.3(2) . . ? C8 C9 C14 121.4(2) . . ? C11 C10 C9 122.5(3) . . ? C11 C10 H10 118.8 . . ? C9 C10 H10 118.8 . . ? C10 C11 C12 117.3(3) . . ? C10 C11 C17 122.8(3) . . ? C12 C11 C17 119.9(3) . . ? C13 C12 C11 122.3(3) . . ? C13 C12 H12 118.8 . . ? C11 C12 H12 118.8 . . ? C12 C13 C8 119.4(3) . . ? C12 C13 C20 118.7(2) . . ? C8 C13 C20 121.8(2) . . ? C9 C14 C15 111.7(2) . . ? C9 C14 C16 111.7(2) . . ? C15 C14 C16 110.5(2) . . ? C9 C14 H14 107.6 . . ? C15 C14 H14 107.6 . . ? C16 C14 H14 107.6 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C11 C17 C19 112.9(2) . . ? C11 C17 C18 110.3(2) . . ? C19 C17 C18 110.4(3) . . ? C11 C17 H17 107.6 . . ? C19 C17 H17 107.6 . . ? C18 C17 H17 107.6 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C13 C20 C22 110.1(2) . . ? C13 C20 C21 112.5(2) . . ? C22 C20 C21 110.1(2) . . ? C13 C20 H20 108.0 . . ? C22 C20 H20 108.0 . . ? C21 C20 H20 108.0 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C25 C23 C24 120.1(3) 3_655 . ? C25 C23 Fe1 71.06(17) 3_655 . ? C24 C23 Fe1 71.06(19) . . ? C25 C23 H23 119.9 3_655 . ? C24 C23 H23 119.9 . . ? Fe1 C23 H23 130.6 . . ? C25 C24 C23 119.9(3) . . ? C25 C24 Fe1 70.95(17) . . ? C23 C24 Fe1 70.86(19) . . ? C25 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? Fe1 C24 H24 130.8 . . ? C23 C25 C24 120.0(3) 3_655 . ? C23 C25 Fe1 71.02(17) 3_655 . ? C24 C25 Fe1 71.11(17) . . ? C23 C25 H25 120.0 3_655 . ? C24 C25 H25 120.0 . . ? Fe1 C25 H25 130.5 . . ? C1 Fe1 C23 139.43(9) . 3_655 ? C1 Fe1 C23 139.43(9) . . ? C23 Fe1 C23 81.13(18) 3_655 . ? C1 Fe1 C25 139.35(8) . 3_655 ? C23 Fe1 C25 68.67(13) 3_655 3_655 ? C23 Fe1 C25 37.92(12) . 3_655 ? C1 Fe1 C25 139.35(8) . . ? C23 Fe1 C25 37.92(12) 3_655 . ? C23 Fe1 C25 68.67(13) . . ? C25 Fe1 C25 81.31(16) 3_655 . ? C1 Fe1 C24 139.40(9) . 3_655 ? C23 Fe1 C24 38.09(11) 3_655 3_655 ? C23 Fe1 C24 68.50(11) . 3_655 ? C25 Fe1 C24 37.94(12) 3_655 3_655 ? C25 Fe1 C24 68.69(12) . 3_655 ? C1 Fe1 C24 139.40(9) . . ? C23 Fe1 C24 68.50(11) 3_655 . ? C23 Fe1 C24 38.09(11) . . ? C25 Fe1 C24 68.69(12) 3_655 . ? C25 Fe1 C24 37.94(12) . . ? C24 Fe1 C24 81.20(17) 3_655 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 C1 C2 C3 -1.7(2) 3_655 . . . ? Fe1 C1 C2 C3 178.3(2) . . . . ? C2 C1 C2 C8 178.7(3) 3_655 . . . ? Fe1 C1 C2 C8 -1.3(3) . . . . ? C1 C2 C3 C4 3.4(4) . . . . ? C8 C2 C3 C4 -177.0(2) . . . . ? C1 C2 C3 C5 -176.6(2) . . . . ? C8 C2 C3 C5 3.0(4) . . . . ? C2 C3 C4 C3 -1.65(19) . . . 3_655 ? C5 C3 C4 C3 178.3(3) . . . 3_655 ? C4 C3 C5 C7 -57.7(3) . . . . ? C2 C3 C5 C7 122.2(3) . . . . ? C4 C3 C5 C6 65.7(3) . . . . ? C2 C3 C5 C6 -114.3(3) . . . . ? C3 C2 C8 C13 -91.0(3) . . . . ? C1 C2 C8 C13 88.6(3) . . . . ? C3 C2 C8 C9 92.8(3) . . . . ? C1 C2 C8 C9 -87.6(3) . . . . ? C13 C8 C9 C10 -4.8(4) . . . . ? C2 C8 C9 C10 171.4(3) . . . . ? C13 C8 C9 C14 174.4(2) . . . . ? C2 C8 C9 C14 -9.4(4) . . . . ? C8 C9 C10 C11 1.1(4) . . . . ? C14 C9 C10 C11 -178.1(3) . . . . ? C9 C10 C11 C12 2.9(4) . . . . ? C9 C10 C11 C17 -176.2(3) . . . . ? C10 C11 C12 C13 -3.2(4) . . . . ? C17 C11 C12 C13 176.0(3) . . . . ? C11 C12 C13 C8 -0.5(4) . . . . ? C11 C12 C13 C20 176.2(3) . . . . ? C9 C8 C13 C12 4.5(4) . . . . ? C2 C8 C13 C12 -171.6(3) . . . . ? C9 C8 C13 C20 -172.0(3) . . . . ? C2 C8 C13 C20 11.8(4) . . . . ? C10 C9 C14 C15 -71.8(3) . . . . ? C8 C9 C14 C15 109.0(3) . . . . ? C10 C9 C14 C16 52.5(3) . . . . ? C8 C9 C14 C16 -126.7(3) . . . . ? C10 C11 C17 C19 -43.6(4) . . . . ? C12 C11 C17 C19 137.3(3) . . . . ? C10 C11 C17 C18 80.5(3) . . . . ? C12 C11 C17 C18 -98.6(3) . . . . ? C12 C13 C20 C22 -63.3(3) . . . . ? C8 C13 C20 C22 113.3(3) . . . . ? C12 C13 C20 C21 60.0(3) . . . . ? C8 C13 C20 C21 -123.4(3) . . . . ? C25 C23 C24 C25 0.1(4) 3_655 . . . ? Fe1 C23 C24 C25 -53.3(3) . . . . ? C25 C23 C24 Fe1 53.4(3) 3_655 . . . ? C23 C24 C25 C23 -0.3(4) . . . 3_655 ? Fe1 C24 C25 C23 -53.5(2) . . . 3_655 ? C23 C24 C25 Fe1 53.3(3) . . . . ? C2 C1 Fe1 C23 93.09(19) 3_655 . . 3_655 ? C2 C1 Fe1 C23 -86.91(19) . . . 3_655 ? C2 C1 Fe1 C23 -86.91(19) 3_655 . . . ? C2 C1 Fe1 C23 93.09(19) . . . . ? C2 C1 Fe1 C25 -27.02(19) 3_655 . . 3_655 ? C2 C1 Fe1 C25 152.98(19) . . . 3_655 ? C2 C1 Fe1 C25 152.98(19) 3_655 . . . ? C2 C1 Fe1 C25 -27.02(19) . . . . ? C2 C1 Fe1 C24 32.88(19) 3_655 . . 3_655 ? C2 C1 Fe1 C24 -147.12(19) . . . 3_655 ? C2 C1 Fe1 C24 -147.12(19) 3_655 . . . ? C2 C1 Fe1 C24 32.88(19) . . . . ? C25 C23 Fe1 C1 113.51(18) 3_655 . . . ? C24 C23 Fe1 C1 -113.7(2) . . . . ? C25 C23 Fe1 C23 -66.49(18) 3_655 . . 3_655 ? C24 C23 Fe1 C23 66.3(2) . . . 3_655 ? C24 C23 Fe1 C25 132.8(3) . . . 3_655 ? C25 C23 Fe1 C25 -103.7(2) 3_655 . . . ? C24 C23 Fe1 C25 29.05(19) . . . . ? C25 C23 Fe1 C24 -29.12(18) 3_655 . . 3_655 ? C24 C23 Fe1 C24 103.7(2) . . . 3_655 ? C25 C23 Fe1 C24 -132.8(3) 3_655 . . . ? C23 C25 Fe1 C1 -113.74(19) 3_655 . . . ? C24 C25 Fe1 C1 113.69(18) . . . . ? C24 C25 Fe1 C23 -132.6(3) . . . 3_655 ? C23 C25 Fe1 C23 103.4(2) 3_655 . . . ? C24 C25 Fe1 C23 -29.15(19) . . . . ? C23 C25 Fe1 C25 66.26(18) 3_655 . . 3_655 ? C24 C25 Fe1 C25 -66.31(18) . . . 3_655 ? C23 C25 Fe1 C24 29.08(19) 3_655 . . 3_655 ? C24 C25 Fe1 C24 -103.5(2) . . . 3_655 ? C23 C25 Fe1 C24 132.6(3) 3_655 . . . ? C25 C24 Fe1 C1 -113.55(18) . . . . ? C23 C24 Fe1 C1 113.81(19) . . . . ? C25 C24 Fe1 C23 29.11(18) . . . 3_655 ? C23 C24 Fe1 C23 -103.5(2) . . . 3_655 ? C25 C24 Fe1 C23 132.6(3) . . . . ? C25 C24 Fe1 C25 103.7(2) . . . 3_655 ? C23 C24 Fe1 C25 -29.0(2) . . . 3_655 ? C23 C24 Fe1 C25 -132.6(3) . . . . ? C25 C24 Fe1 C24 66.45(18) . . . 3_655 ? C23 C24 Fe1 C24 -66.19(19) . . . 3_655 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.334 _refine_diff_density_min -0.369 _refine_diff_density_rms 0.066 #===END