# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 #TrackingRef '- 3rotaxane.cif' #============================================================================== #FILL IN SECTIONS BELOW AS APPROPRIATE INSTEAD OF CAPITALISED GENERALITIES _publ_contact_author_name 'Paul D. Beer' _publ_contact_author_address ; Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford OX1 3TA, UK. ; _publ_contact_author_email paul.beer@chem.ox.ac.uk _publ_section_title ; YOUR PAPER TITLE ; #ADD MORE AUTHORS BELOW AS NECESSARY loop_ _publ_author_name _publ_author_address 'Nicholas H. Evans' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford OX1 3TA, UK. ; 'Christopher J. Serpell' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford, OX1 3TA. UK. ; 'Paul D. Beer' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford OX1 3TA, UK. ; _publ_section_abstract ; YOUR PAPER ABSTRACT ; #============================================================================== data_COMPOUNDNAME _database_code_depnum_ccdc_archive 'CCDC 828227' #TrackingRef '- 3rotaxane.cif' #============================================================================== _audit_creation_date 10-12-09 _audit_creation_method CRYSTALS_ver_14.07 _oxford_structure_analysis_title 045CJS10 _chemical_name_systematic . _chemical_melting_point . _refine_special_details ; Geometric restraints were applied to the solvent molecules and vibrational restraints were used for the entire structure. Only portions of the disordered solvent could be resolved in the Fourier difference map and hence PLATON SQUEEZE was used to model the electron density in these volumes. ; # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 134 45 ' ' 2 0.500 0.500 0.000 204 62 ' ' 3 0.462 0.855 0.330 17 2 ' ' 4 0.538 0.145 0.670 17 2 ' ' _platon_squeeze_details ; ; _cell_length_a 16.141(11) _cell_length_b 21.623(15) _cell_length_c 24.192(17) _cell_angle_alpha 96.343(14) _cell_angle_beta 93.555(17) _cell_angle_gamma 97.116(4) _cell_volume 8300(10) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C163 Cl9 Fe1 N10 O12 # Dc = 1.07 Fooo = 3432.00 Mu = 2.90 M = 2664.77 # Found Formula = C163 H177.00 Cl17 Fe1 N10 O22 # Dc = 1.31 FOOO = 3432.00 Mu = 4.31 M = 3286.81 _chemical_formula_sum 'C163 H177 Cl17 Fe1 N10 O22' _chemical_formula_moiety ; C94 H98 Fe N6 O4, 2(C32 H37 N2 O9), 5(C H Cl3), 2(Cl) ; _chemical_compound_source ? _chemical_formula_weight 3286.81 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_min 0.013 _exptl_crystal_size_mid 0.062 _exptl_crystal_size_max 0.083 _exptl_crystal_density_diffrn 1.315 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 3432 _exptl_absorpt_coefficient_mu 0.431 # Sheldrick geometric approximatio 0.97 0.99 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear (Rigaku, 1997--2009)' _exptl_absorpt_correction_T_min 0.62 _exptl_absorpt_correction_T_max 0.99 _diffrn_measurement_device_type Unknown _diffrn_measurement_device Serial _diffrn_radiation_monochromator 'Si(1 1 1) double-crystal monochromator' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.68890 _diffrn_measurement_method \w-scans # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'CrystalClear (Rigaku, 1997--2009)' _computing_cell_refinement 'CrystalClear (Rigaku, 1997--2009)' _computing_data_reduction 'CrystalClear (Rigaku, 1997--2009)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0 _diffrn_ambient_temperature 150 _diffrn_reflns_number 34946 _reflns_number_total 34946 _diffrn_reflns_av_R_equivalents 0.119 # Number of reflections without Friedels Law is 34946 # Number of reflections with Friedels Law is 34946 # Theoretical number of reflections is about 19603 _diffrn_reflns_theta_min 0.956 _diffrn_reflns_theta_max 28.437 _diffrn_measured_fraction_theta_max 0.836 _diffrn_reflns_theta_full 25.025 _diffrn_measured_fraction_theta_full 0.971 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 30 _reflns_limit_h_min -21 _reflns_limit_h_max 21 _reflns_limit_k_min -28 _reflns_limit_k_max 28 _reflns_limit_l_min 0 _reflns_limit_l_max 30 _oxford_diffrn_Wilson_B_factor 4.12 _oxford_diffrn_Wilson_scale 15.04 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.90 _refine_diff_density_max 1.55 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 19324 _refine_ls_number_restraints 2073 _refine_ls_number_parameters 2051 _oxford_refine_ls_R_factor_ref 0.1720 _refine_ls_wR_factor_ref 0.3271 _refine_ls_goodness_of_fit_ref 0.9297 _refine_ls_shift/su_max 0.0017959 _refine_ls_shift/su_mean 0.0000389 # The values computed from all data _oxford_reflns_number_all 19324 _refine_ls_R_factor_all 0.1720 _refine_ls_wR_factor_all 0.3271 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 13759 _refine_ls_R_factor_gt 0.1391 _refine_ls_wR_factor_gt 0.2982 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 121. 189. 110. 39.9 6.53 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Rigaku Americas and Rigaku Corporation. (2009). CrystalClear (Version 2.0). Rigaku Americas, 9009 TX, USA 77381-5209. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens Fe1 Fe 0.78919(9) 0.23512(6) 0.01885(5) 0.0609 1.0000 Uani . U . . . . . C2 C 0.7400(7) 0.1975(4) -0.0591(4) 0.0664 1.0000 Uani . U . . . . . C3 C 0.8165(7) 0.2354(4) -0.0620(4) 0.0724 1.0000 Uani . U . . . . . C4 C 0.8802(7) 0.2111(5) -0.0320(5) 0.0775 1.0000 Uani . U . . . . . C5 C 0.8427(6) 0.1578(4) -0.0097(4) 0.0709 1.0000 Uani . U . . . . . C6 C 0.7554(6) 0.1495(4) -0.0258(4) 0.0618 1.0000 Uani . U . . . . . C7 C 0.6896(6) 0.1011(4) -0.0104(4) 0.0685 1.0000 Uani . U . . . . . N8 N 0.6705(5) 0.0475(3) -0.0548(3) 0.0602 1.0000 Uani . U . . . . . C9 C 0.7153(6) 0.0013(4) -0.0573(4) 0.0613 1.0000 Uani . U . . . . . O10 O 0.7740(4) -0.0034(3) -0.0224(3) 0.0800 1.0000 Uani . U . . . . . C11 C 0.6921(5) -0.0507(4) -0.1039(3) 0.0494 1.0000 Uani . U . . . . . C12 C 0.7180(5) -0.1071(4) -0.0990(4) 0.0559 1.0000 Uani . U . . . . . N13 N 0.6980(4) -0.1570(3) -0.1383(3) 0.0540 1.0000 Uani . U . . . . . C14 C 0.6518(5) -0.1511(4) -0.1846(3) 0.0491 1.0000 Uani . U . . . . . C15 C 0.6223(5) -0.0949(4) -0.1930(3) 0.0481 1.0000 Uani . U . . . . . C16 C 0.6443(5) -0.0446(4) -0.1519(4) 0.0533 1.0000 Uani . U . . . . . C17 C 0.7261(6) -0.2189(4) -0.1295(4) 0.0704 1.0000 Uani . U . . . . . C18 C 0.5681(5) -0.0945(4) -0.2451(3) 0.0456 1.0000 Uani . U . . . . . O19 O 0.5484(3) -0.1428(2) -0.2771(2) 0.0541 1.0000 Uani . U . . . . . N20 N 0.5406(4) -0.0391(3) -0.2527(3) 0.0462 1.0000 Uani . U . . . . . C21 C 0.4893(5) -0.0260(3) -0.2985(3) 0.0454 1.0000 Uani . U . . . . . C22 C 0.4822(5) -0.0599(4) -0.3513(3) 0.0456 1.0000 Uani . U . . . . . C23 C 0.4318(5) -0.0435(4) -0.3940(3) 0.0436 1.0000 Uani . U . . . . . C24 C 0.3868(5) 0.0057(4) -0.3862(3) 0.0411 1.0000 Uani . U . . . . . C25 C 0.3954(5) 0.0415(4) -0.3335(3) 0.0491 1.0000 Uani . U . . . . . C26 C 0.4453(5) 0.0258(4) -0.2900(3) 0.0515 1.0000 Uani . U . . . . . C27 C 0.3320(5) 0.0292(4) -0.4325(3) 0.0440 1.0000 Uani . U . . . . . C28 C 0.3240(4) -0.0166(4) -0.4872(3) 0.0413 1.0000 Uani . U . . . . . C29 C 0.2832(5) -0.0773(4) -0.4860(3) 0.0497 1.0000 Uani . U . . . . . C30 C 0.2716(5) -0.1195(4) -0.5330(4) 0.0509 1.0000 Uani . U . . . . . C31 C 0.3002(5) -0.1033(4) -0.5827(4) 0.0572 1.0000 Uani . U . . . . . C32 C 0.3404(6) -0.0428(4) -0.5847(4) 0.0608 1.0000 Uani . U . . . . . C33 C 0.3504(5) -0.0006(4) -0.5374(3) 0.0502 1.0000 Uani . U . . . . . C34 C 0.3776(5) 0.0966(4) -0.4373(3) 0.0431 1.0000 Uani . U . . . . . C35 C 0.4587(5) 0.1020(4) -0.4536(3) 0.0482 1.0000 Uani . U . . . . . C36 C 0.5058(5) 0.1617(4) -0.4514(4) 0.0554 1.0000 Uani . U . . . . . C37 C 0.4764(6) 0.2166(4) -0.4318(4) 0.0670 1.0000 Uani . U . . . . . C38 C 0.3963(5) 0.2089(4) -0.4168(3) 0.0549 1.0000 Uani . U . . . . . C39 C 0.3461(5) 0.1504(4) -0.4193(3) 0.0464 1.0000 Uani . U . . . . . C40 C 0.5320(7) 0.2807(5) -0.4260(5) 0.0787 1.0000 Uani . U . . . . . C41 C 0.5832(8) 0.2872(6) -0.3728(5) 0.1055 1.0000 Uani . U . . . . . C42 C 0.4789(7) 0.3345(5) -0.4277(6) 0.0982 1.0000 Uani . U . . . . . C43 C 0.5875(8) 0.2847(6) -0.4725(6) 0.1092 1.0000 Uani . U . . . . . C44 C 0.2405(5) 0.0331(4) -0.4175(3) 0.0434 1.0000 Uani . U . . . . . C45 C 0.2065(5) 0.0080(4) -0.3713(3) 0.0501 1.0000 Uani . U . . . . . C46 C 0.1237(5) 0.0113(4) -0.3602(4) 0.0550 1.0000 Uani . U . . . . . C47 C 0.0704(5) 0.0378(4) -0.3946(4) 0.0523 1.0000 Uani . U . . . . . C48 C 0.1023(5) 0.0591(4) -0.4417(4) 0.0546 1.0000 Uani . U . . . . . C49 C 0.1850(5) 0.0572(4) -0.4525(3) 0.0470 1.0000 Uani . U . . . . . C50 C -0.0211(6) 0.0416(5) -0.3798(4) 0.0695 1.0000 Uani . U . . . . . C51 C -0.0210(7) 0.0767(6) -0.3208(5) 0.0928 1.0000 Uani . U . . . . . C52 C -0.0670(7) 0.0768(7) -0.4190(6) 0.1034 1.0000 Uani . U . . . . . C53 C -0.0673(7) -0.0255(5) -0.3815(6) 0.1037 1.0000 Uani . U . . . . . Cl54 Cl 0.54835(16) 0.09654(11) -0.15408(9) 0.0667 1.0000 Uani . . . . . . . C55 C 0.4929(8) 0.2444(5) -0.0852(4) 0.0827 1.0000 Uani . U . . . . . C56 C 0.5455(10) 0.2980(5) -0.0855(5) 0.0981 1.0000 Uani . U . . . . . C57 C 0.5437(11) 0.3486(6) -0.0448(6) 0.1169 1.0000 Uani . U . . . . . C58 C 0.4842(14) 0.3443(8) -0.0053(6) 0.1432 1.0000 Uani . U . . . . . C59 C 0.4291(11) 0.2892(7) -0.0072(5) 0.1154 1.0000 Uani . U . . . . . C60 C 0.4345(9) 0.2387(6) -0.0460(4) 0.0906 1.0000 Uani . U . . . . . C61 C 0.3707(9) 0.1827(6) -0.0452(4) 0.0898 1.0000 Uani . U . . . . . O62 O 0.3090(6) 0.1847(5) -0.0178(4) 0.1247 1.0000 Uani . U . . . . . N63 N 0.3872(6) 0.1279(5) -0.0748(4) 0.0873 1.0000 Uani . U . . . . . C64 C 0.3233(8) 0.0723(6) -0.0784(5) 0.0979 1.0000 Uani . U . . . . . C65 C 0.3530(7) 0.0167(6) -0.1099(5) 0.0891 1.0000 Uani . U . . . . . O66 O 0.4166(4) -0.0039(4) -0.0762(3) 0.0813 1.0000 Uani . U . . . . . C67 C 0.4397(6) -0.0624(5) -0.0953(4) 0.0714 1.0000 Uani . U . . . . . C68 C 0.4105(6) -0.0975(5) -0.1454(4) 0.0757 1.0000 Uani . U . . . . . C69 C 0.4330(6) -0.1561(5) -0.1597(4) 0.0743 1.0000 Uani . U . . . . . C70 C 0.4877(6) -0.1790(5) -0.1232(4) 0.0697 1.0000 Uani . U . . . . . C71 C 0.5177(6) -0.1440(5) -0.0725(4) 0.0705 1.0000 Uani . U . . . . . C72 C 0.4950(6) -0.0855(5) -0.0588(4) 0.0657 1.0000 Uani . U . . . . . O73 O 0.5150(5) -0.2366(3) -0.1325(3) 0.0849 1.0000 Uani . U . . . . . C74 C 0.4739(8) -0.2798(5) -0.1770(6) 0.1061 1.0000 Uani D U . . . . . C75 C 0.5049(9) -0.3401(5) -0.1746(7) 0.1201 1.0000 Uani D U . . . . . O76 O 0.5873(6) -0.3373(4) -0.1927(4) 0.1092 1.0000 Uani . U . . . . . C77 C 0.6375(11) -0.3862(7) -0.1811(8) 0.1451 1.0000 Uani D U . . . . . C78 C 0.7064(10) -0.3944(7) -0.2160(7) 0.1317 1.0000 Uani D U . . . . . O79 O 0.7539(6) -0.3384(4) -0.2262(4) 0.1202 1.0000 Uani . U . . . . . C80 C 0.7246(10) -0.3135(7) -0.2729(6) 0.1230 1.0000 Uani D U . . . . . C81 C 0.7898(10) -0.2658(7) -0.2874(7) 0.1319 1.0000 Uani D U . . . . . O82 O 0.7933(6) -0.2084(4) -0.2513(4) 0.1120 1.0000 Uani . U . . . . . C83 C 0.8582(10) -0.1628(6) -0.2665(6) 0.1184 1.0000 Uani D U . . . . . C84 C 0.8554(12) -0.0999(7) -0.2373(9) 0.1584 1.0000 Uani D U . . . . . O85 O 0.8030(7) -0.0719(5) -0.2440(6) 0.1558 1.0000 Uani . U . . . . . C86 C 0.7952(11) -0.0115(9) -0.2340(10) 0.1477 1.0000 Uani . U . . . . . C87 C 0.8280(8) 0.0280(6) -0.1848(8) 0.1206 1.0000 Uani . U . . . . . C88 C 0.8112(7) 0.0871(6) -0.1758(6) 0.0944 1.0000 Uani . U . . . . . C89 C 0.7605(7) 0.1132(5) -0.2127(4) 0.0747 1.0000 Uani . U . . . . . C90 C 0.7273(8) 0.0741(5) -0.2615(5) 0.0926 1.0000 Uani . U . . . . . C91 C 0.7463(9) 0.0137(6) -0.2690(6) 0.1073 1.0000 Uani . U . . . . . O92 O 0.7455(5) 0.1730(3) -0.1991(3) 0.0839 1.0000 Uani . U . . . . . C93 C 0.6891(8) 0.1980(6) -0.2353(5) 0.0925 1.0000 Uani . U . . . . . C94 C 0.6759(8) 0.2610(6) -0.2088(5) 0.0982 1.0000 Uani . U . . . . . N95 N 0.6209(6) 0.2564(4) -0.1618(4) 0.0892 1.0000 Uani . U . . . . . C96 C 0.6063(8) 0.3056(6) -0.1284(5) 0.0942 1.0000 Uani . U . . . . . O97 O 0.6408(7) 0.3594(4) -0.1372(5) 0.1370 1.0000 Uani . U . . . . . C102 C 0.8447(7) 0.2977(4) 0.0838(4) 0.0738 1.0000 Uani . U . . . . . C103 C 0.8032(9) 0.2455(5) 0.1047(4) 0.0891 1.0000 Uani . U . . . . . C104 C 0.7185(8) 0.2385(5) 0.0853(5) 0.0898 1.0000 Uani . U . . . . . C105 C 0.7044(7) 0.2859(5) 0.0538(4) 0.0790 1.0000 Uani . U . . . . . C106 C 0.7841(6) 0.3249(4) 0.0517(4) 0.0639 1.0000 Uani . U . . . . . C107 C 0.8075(7) 0.3803(4) 0.0206(4) 0.0716 1.0000 Uani . U . . . . . N108 N 0.8228(5) 0.4404(3) 0.0585(3) 0.0672 1.0000 Uani . U . . . . . C109 C 0.7651(6) 0.4783(4) 0.0646(4) 0.0614 1.0000 Uani . U . . . . . O110 O 0.6961(5) 0.4708(3) 0.0395(3) 0.0825 1.0000 Uani . U . . . . . C111 C 0.7929(5) 0.5365(4) 0.1054(3) 0.0491 1.0000 Uani . U . . . . . C112 C 0.7568(6) 0.5900(4) 0.0989(4) 0.0574 1.0000 Uani . U . . . . . N113 N 0.7773(4) 0.6433(3) 0.1338(3) 0.0546 1.0000 Uani . U . . . . . C114 C 0.8304(5) 0.6441(4) 0.1779(3) 0.0519 1.0000 Uani . U . . . . . C115 C 0.8699(5) 0.5928(4) 0.1874(3) 0.0474 1.0000 Uani . U . . . . . C116 C 0.8502(5) 0.5383(4) 0.1510(3) 0.0521 1.0000 Uani . U . . . . . C117 C 0.7385(6) 0.6994(5) 0.1236(4) 0.0714 1.0000 Uani . U . . . . . C118 C 0.9296(5) 0.5964(4) 0.2389(3) 0.0474 1.0000 Uani . U . . . . . O119 O 0.9332(4) 0.6411(3) 0.2752(2) 0.0565 1.0000 Uani . U . . . . . N120 N 0.9751(4) 0.5483(3) 0.2412(3) 0.0508 1.0000 Uani . U . . . . . C121 C 1.0242(5) 0.5334(4) 0.2875(3) 0.0495 1.0000 Uani . U . . . . . C122 C 1.0164(5) 0.5573(4) 0.3423(3) 0.0483 1.0000 Uani . U . . . . . C123 C 1.0639(5) 0.5382(4) 0.3850(3) 0.0488 1.0000 Uani . U . . . . . C124 C 1.1188(5) 0.4945(4) 0.3747(3) 0.0430 1.0000 Uani . U . . . . . C125 C 1.1250(5) 0.4706(4) 0.3191(3) 0.0495 1.0000 Uani . U . . . . . C126 C 1.0796(5) 0.4900(4) 0.2759(3) 0.0513 1.0000 Uani . U . . . . . C127 C 1.1668(5) 0.4672(4) 0.4217(3) 0.0456 1.0000 Uani . U . . . . . C128 C 1.1756(5) 0.5107(4) 0.4784(3) 0.0461 1.0000 Uani . U . . . . . C129 C 1.2088(5) 0.5724(4) 0.4795(4) 0.0510 1.0000 Uani . U . . . . . C130 C 1.2256(5) 0.6116(5) 0.5289(4) 0.0608 1.0000 Uani . U . . . . . C131 C 1.2082(6) 0.5873(5) 0.5792(4) 0.0680 1.0000 Uani . U . . . . . C132 C 1.1743(7) 0.5253(5) 0.5774(4) 0.0775 1.0000 Uani . U . . . . . C133 C 1.1589(6) 0.4882(5) 0.5277(4) 0.0649 1.0000 Uani . U . . . . . C134 C 1.1149(5) 0.4029(4) 0.4242(3) 0.0471 1.0000 Uani . U . . . . . C135 C 1.0334(5) 0.3993(4) 0.4417(4) 0.0571 1.0000 Uani . U . . . . . C136 C 0.9825(6) 0.3424(4) 0.4417(4) 0.0652 1.0000 Uani . U . . . . . C137 C 1.0097(6) 0.2863(4) 0.4235(4) 0.0629 1.0000 Uani . U . . . . . C138 C 1.0874(6) 0.2895(4) 0.4040(4) 0.0640 1.0000 Uani . U . . . . . C139 C 1.1393(5) 0.3460(4) 0.4052(4) 0.0546 1.0000 Uani . U . . . . . C140 C 0.9550(6) 0.2216(5) 0.4230(4) 0.0723 1.0000 Uani . U . . . . . C141 C 0.9498(8) 0.1832(5) 0.3662(5) 0.0930 1.0000 Uani . U . . . . . C142 C 0.9949(7) 0.1849(5) 0.4643(5) 0.0939 1.0000 Uani . U . . . . . C143 C 0.8653(6) 0.2291(5) 0.4338(5) 0.0886 1.0000 Uani . U . . . . . C144 C 1.2602(5) 0.4621(4) 0.4097(3) 0.0415 1.0000 Uani . U . . . . . C145 C 1.3024(5) 0.4955(4) 0.3723(3) 0.0484 1.0000 Uani . U . . . . . C146 C 1.3867(5) 0.4923(4) 0.3652(4) 0.0512 1.0000 Uani . U . . . . . C147 C 1.4324(5) 0.4550(4) 0.3948(4) 0.0583 1.0000 Uani . U . . . . . C148 C 1.3901(6) 0.4220(5) 0.4333(4) 0.0736 1.0000 Uani . U . . . . . C149 C 1.3068(5) 0.4271(4) 0.4410(4) 0.0636 1.0000 Uani . U . . . . . C150 C 1.5255(6) 0.4495(5) 0.3859(5) 0.0784 1.0000 Uani . U . . . . . C151 C 1.5599(14) 0.4883(11) 0.3448(12) 0.1049 0.62(2) Uani . . P . 2 . . C152 C 1.5381(16) 0.3822(11) 0.3775(13) 0.1024 0.62(2) Uani . . P . 2 . . C153 C 1.5765(10) 0.4779(11) 0.4418(10) 0.1060 0.62(2) Uani . . P . 2 . . Cl154 Cl 0.99247(15) 0.43275(11) 0.14135(10) 0.0646 1.0000 Uani . . . . . . . C155 C 1.0881(7) 0.2942(6) 0.1110(5) 0.0887 1.0000 Uani . U . . . . . C156 C 1.0396(8) 0.2418(7) 0.1248(7) 0.1128 1.0000 Uani . U . . . . . C157 C 1.0337(11) 0.1833(8) 0.0869(8) 0.1382 1.0000 Uani . U . . . . . C158 C 1.0732(11) 0.1865(9) 0.0426(9) 0.1436 1.0000 Uani . U . . . . . C159 C 1.1232(9) 0.2383(7) 0.0263(6) 0.1125 1.0000 Uani . U . . . . . C160 C 1.1263(8) 0.2927(6) 0.0622(5) 0.0948 1.0000 Uani . U . . . . . C161 C 1.1783(8) 0.3487(7) 0.0497(5) 0.0919 1.0000 Uani . U . . . . . O162 O 1.2347(6) 0.3445(5) 0.0166(4) 0.1242 1.0000 Uani . U . . . . . N163 N 1.1639(7) 0.4051(5) 0.0726(4) 0.0954 1.0000 Uani . U . . . . . C164 C 1.2156(9) 0.4612(6) 0.0659(6) 0.1104 1.0000 Uani . U . . . . . C165 C 1.1880(8) 0.5180(6) 0.0966(5) 0.0985 1.0000 Uani . U . . . . . O166 O 1.1115(5) 0.5284(4) 0.0676(3) 0.0885 1.0000 Uani . U . . . . . C167 C 1.0762(6) 0.5809(5) 0.0893(4) 0.0734 1.0000 Uani . U . . . . . C168 C 1.1036(6) 0.6176(5) 0.1360(4) 0.0772 1.0000 Uani . U . . . . . C169 C 1.0652(7) 0.6706(5) 0.1519(4) 0.0764 1.0000 Uani . U . . . . . C170 C 0.9967(6) 0.6846(5) 0.1191(4) 0.0708 1.0000 Uani . U . . . . . C171 C 0.9671(7) 0.6448(5) 0.0715(4) 0.0721 1.0000 Uani . U . . . . . C172 C 1.0054(6) 0.5917(5) 0.0561(4) 0.0729 1.0000 Uani . U . . . . . O173 O 0.9553(4) 0.7358(3) 0.1305(3) 0.0771 1.0000 Uani . U . . . . . C174 C 0.9937(8) 0.7825(5) 0.1727(6) 0.1046 1.0000 Uani D U . . . . . C175 C 0.9437(9) 0.8342(6) 0.1775(7) 0.1207 1.0000 Uani D U . . . . . O176 O 0.8711(5) 0.8175(4) 0.2025(3) 0.0981 1.0000 Uani . U . . . . . C177 C 0.8199(9) 0.8647(6) 0.2076(7) 0.1291 1.0000 Uani D U . . . . . C178 C 0.7498(9) 0.8519(6) 0.2405(7) 0.1270 1.0000 Uani D U . . . . . O179 O 0.6970(6) 0.7986(4) 0.2261(4) 0.1155 1.0000 Uani . U . . . . . C180 C 0.6281(11) 0.7888(7) 0.2527(9) 0.1575 1.0000 Uani D U . . . . . C181 C 0.5741(10) 0.7301(7) 0.2378(8) 0.1455 1.0000 Uani D U . . . . . O182 O 0.6072(7) 0.6775(5) 0.2298(5) 0.1369 1.0000 Uani . U . . . . . C183 C 0.5507(10) 0.6196(7) 0.2237(8) 0.1420 1.0000 Uani D U . . . . . C184 C 0.5910(12) 0.5636(7) 0.2077(9) 0.1570 1.0000 Uani D U . . . . . O185 O 0.6587(7) 0.5556(5) 0.2374(5) 0.1338 1.0000 Uani . U . . . . . C186 C 0.6983(8) 0.5042(6) 0.2310(5) 0.0907 1.0000 Uani . U . . . . . C187 C 0.6784(7) 0.4543(6) 0.1887(5) 0.0876 1.0000 Uani . U . . . . . C188 C 0.7267(7) 0.4039(5) 0.1878(4) 0.0796 1.0000 Uani . U . . . . . C189 C 0.7877(7) 0.4029(6) 0.2300(4) 0.0812 1.0000 Uani . U . . . . . C190 C 0.8072(7) 0.4506(6) 0.2711(4) 0.0890 1.0000 Uani . U . . . . . C191 C 0.7614(8) 0.4993(7) 0.2715(5) 0.0972 1.0000 Uani . U . . . . . O192 O 0.8306(5) 0.3511(4) 0.2258(3) 0.0939 1.0000 Uani . U . . . . . C193 C 0.9027(8) 0.3517(7) 0.2662(5) 0.1086 1.0000 Uani . U . . . . . C194 C 0.9421(10) 0.2957(8) 0.2544(6) 0.1344 1.0000 Uani . U . . . . . N195 N 0.9805(7) 0.2951(6) 0.2025(4) 0.1112 1.0000 Uani . U . . . . . C196 C 0.9960(10) 0.2408(8) 0.1770(7) 0.1214 1.0000 Uani . U . . . . . O197 O 0.9775(9) 0.1895(6) 0.1966(6) 0.1846 1.0000 Uani . U . . . . . C251 C 1.5276(14) 0.4220(14) 0.3178(13) 0.0800 0.38(2) Uani . U P . 1 . . C252 C 1.560(2) 0.399(2) 0.415(2) 0.1076 0.38(2) Uani . U P . 1 . . C253 C 1.5783(15) 0.5090(15) 0.3914(17) 0.0769 0.38(2) Uani . U P . 1 . . C300 C 0.3289(14) 0.1944(10) 0.4366(8) 0.0774 0.61(2) Uani . U P 1 1 . . C301 C 0.3336(5) 0.1891(4) 0.4438(4) 0.0741 0.39(2) Uani D U P 1 2 . . Cl302 Cl 0.3074(13) 0.2669(6) 0.4599(9) 0.1593 0.39(2) Uani D U P 1 2 . . Cl303 Cl 0.4070(6) 0.2288(6) 0.4030(6) 0.1548 0.61(2) Uani D U P 1 1 . . Cl304 Cl 0.3867(7) 0.1911(12) 0.3823(5) 0.1285 0.39(2) Uani D U P 1 2 . . Cl305 Cl 0.2734(9) 0.1298(3) 0.3960(6) 0.1418 0.61(2) Uani D U P 1 1 . . Cl306 Cl 0.2351(8) 0.1421(7) 0.4234(6) 0.1055 0.39(2) Uani D U P 1 2 . . Cl307 Cl 0.2661(7) 0.2433(6) 0.4646(4) 0.1288 0.61(2) Uani D U P 1 1 . . C308 C 0.8917(12) 0.0647(11) 0.1808(10) 0.1924 1.0000 Uani . U . . . . . Cl309 Cl 0.8646(5) 0.0461(4) 0.1102(3) 0.2520 1.0000 Uani . U . . . . . Cl310 Cl 0.9619(6) 0.0230(5) 0.2014(5) 0.3037 1.0000 Uani . U . . . . . Cl311 Cl 0.8020(4) 0.0401(3) 0.2247(2) 0.2006 1.0000 Uani . U . . . . . C312 C 0.6409(7) 0.2042(5) 0.3235(4) 0.0780 1.0000 Uani . U . . . . . Cl313 Cl 0.6811(3) 0.27304(16) 0.29546(16) 0.1241 1.0000 Uani . U . . . . . Cl314 Cl 0.70238(19) 0.14566(15) 0.30535(15) 0.1016 1.0000 Uani . U . . . . . Cl315 Cl 0.6392(2) 0.21930(15) 0.39537(13) 0.0966 1.0000 Uani . U . . . . . C316 C 1.1221(16) 0.7038(12) 0.3364(12) 0.0553 0.55(6) Uani . U P 1 3 . . Cl317 Cl 1.1192(7) 0.7782(6) 0.3126(6) 0.0916 0.55(6) Uani . U P 1 3 . . Cl318 Cl 1.119(2) 0.7749(14) 0.3132(15) 0.1910 0.45(6) Uani . U P 1 4 . . Cl319 Cl 1.1894(11) 0.6630(6) 0.2966(8) 0.0829 0.55(6) Uani . U P 1 3 . . Cl320 Cl 1.2002(16) 0.6602(10) 0.3129(17) 0.1308 0.45(6) Uani . U P 1 4 . . Cl321 Cl 1.1526(13) 0.7077(6) 0.4067(4) 0.1009 0.55(6) Uani . U P 1 3 . . Cl322 Cl 1.111(4) 0.7116(10) 0.4024(10) 0.1721 0.45(6) Uani . U P 1 4 . . C323 C 0.844(3) 0.7094(14) 0.3692(14) 0.0690 0.469(11) Uani . U P 2 2 . . Cl324 Cl 0.7557(4) 0.6888(4) 0.3255(4) 0.1212 0.469(11) Uani . U P 2 2 . . Cl325 Cl 0.8452(11) 0.6697(6) 0.4243(6) 0.1672 0.469(11) Uani . U P 2 2 . . Cl326 Cl 0.8588(6) 0.7883(5) 0.3891(5) 0.0831 0.469(11) Uani . U P 2 2 . . Cl328 Cl 0.9119(8) 0.6790(4) 0.4319(3) 0.1182 0.531(11) Uani . U P 2 1 . . Cl329 Cl 0.8504(12) 0.7763(7) 0.3808(8) 0.1859 0.531(11) Uani . U P 2 1 . . Cl330 Cl 0.7462(5) 0.6524(4) 0.3870(5) 0.1549 0.531(11) Uani . U P 2 1 . . C327 C 0.854(3) 0.6944(15) 0.3774(16) 0.1048 0.531(11) Uani . U P 2 1 . . C328 C 1.112(4) 0.696(3) 0.332(3) 0.1310 0.45(6) Uani . U P 1 4 . . H21 H 0.6853 0.2034 -0.0760 0.0840 1.0000 Uiso R . . . . . . H31 H 0.8242 0.2729 -0.0818 0.0869 1.0000 Uiso R . . . . . . H41 H 0.9397 0.2278 -0.0276 0.0989 1.0000 Uiso R . . . . . . H51 H 0.8720 0.1311 0.0123 0.0811 1.0000 Uiso R . . . . . . H72 H 0.7084 0.0862 0.0245 0.0788 1.0000 Uiso R . . . . . . H71 H 0.6391 0.1207 -0.0059 0.0789 1.0000 Uiso R . . . . . . H121 H 0.7495 -0.1121 -0.0670 0.0709 1.0000 Uiso R . . . . . . H141 H 0.6400 -0.1847 -0.2122 0.0579 1.0000 Uiso R . . . . . . H161 H 0.6262 -0.0057 -0.1562 0.0620 1.0000 Uiso R . . . . . . H173 H 0.6819 -0.2520 -0.1426 0.1050 1.0000 Uiso R . . . . . . H171 H 0.7749 -0.2241 -0.1490 0.1049 1.0000 Uiso R . . . . . . H172 H 0.7392 -0.2195 -0.0909 0.1050 1.0000 Uiso R . . . . . . H221 H 0.5121 -0.0939 -0.3574 0.0518 1.0000 Uiso R . . . . . . H231 H 0.4282 -0.0666 -0.4291 0.0489 1.0000 Uiso R . . . . . . H251 H 0.3660 0.0756 -0.3276 0.0547 1.0000 Uiso R . . . . . . H261 H 0.4508 0.0499 -0.2556 0.0619 1.0000 Uiso R . . . . . . H291 H 0.2646 -0.0898 -0.4532 0.0590 1.0000 Uiso R . . . . . . H301 H 0.2437 -0.1591 -0.5316 0.0591 1.0000 Uiso R . . . . . . H311 H 0.2925 -0.1321 -0.6148 0.0681 1.0000 Uiso R . . . . . . H321 H 0.3604 -0.0309 -0.6177 0.0739 1.0000 Uiso R . . . . . . H331 H 0.3770 0.0396 -0.5390 0.0606 1.0000 Uiso R . . . . . . H351 H 0.4821 0.0661 -0.4665 0.0601 1.0000 Uiso R . . . . . . H361 H 0.5599 0.1639 -0.4629 0.0647 1.0000 Uiso R . . . . . . H381 H 0.3717 0.2443 -0.4047 0.0611 1.0000 Uiso R . . . . . . H391 H 0.2922 0.1478 -0.4083 0.0570 1.0000 Uiso R . . . . . . H412 H 0.6349 0.3142 -0.3739 0.2610 1.0000 Uiso R . . . . . . H411 H 0.5951 0.2478 -0.3614 0.2610 1.0000 Uiso R . . . . . . H413 H 0.5497 0.3066 -0.3461 0.2610 1.0000 Uiso R . . . . . . H421 H 0.5144 0.3734 -0.4159 0.2129 1.0000 Uiso R . . . . . . H422 H 0.4558 0.3342 -0.4656 0.2130 1.0000 Uiso R . . . . . . H423 H 0.4346 0.3296 -0.4034 0.2130 1.0000 Uiso R . . . . . . H433 H 0.6253 0.3229 -0.4641 0.2599 1.0000 Uiso R . . . . . . H431 H 0.5555 0.2850 -0.5073 0.2600 1.0000 Uiso R . . . . . . H432 H 0.6185 0.2496 -0.4744 0.2599 1.0000 Uiso R . . . . . . H451 H 0.2404 -0.0096 -0.3463 0.0600 1.0000 Uiso R . . . . . . H461 H 0.1039 -0.0044 -0.3286 0.0630 1.0000 Uiso R . . . . . . H481 H 0.0669 0.0760 -0.4661 0.0649 1.0000 Uiso R . . . . . . H491 H 0.2037 0.0733 -0.4844 0.0520 1.0000 Uiso R . . . . . . H513 H -0.0775 0.0805 -0.3121 0.1390 1.0000 Uiso R . . . . . . H511 H 0.0104 0.1176 -0.3194 0.1389 1.0000 Uiso R . . . . . . H512 H 0.0053 0.0530 -0.2947 0.1389 1.0000 Uiso R . . . . . . H523 H -0.1215 0.0794 -0.4064 0.1530 1.0000 Uiso R . . . . . . H521 H -0.0726 0.0558 -0.4565 0.1529 1.0000 Uiso R . . . . . . H522 H -0.0381 0.1183 -0.4184 0.1530 1.0000 Uiso R . . . . . . H532 H -0.1222 -0.0229 -0.3690 0.1619 1.0000 Uiso R . . . . . . H533 H -0.0723 -0.0473 -0.4187 0.1621 1.0000 Uiso R . . . . . . H531 H -0.0375 -0.0484 -0.3567 0.1620 1.0000 Uiso R . . . . . . H551 H 0.4969 0.2106 -0.1113 0.1009 1.0000 Uiso R . . . . . . H571 H 0.5817 0.3848 -0.0437 0.1470 1.0000 Uiso R . . . . . . H581 H 0.4824 0.3772 0.0225 0.1810 1.0000 Uiso R . . . . . . H591 H 0.3867 0.2874 0.0172 0.1351 1.0000 Uiso R . . . . . . H641 H 0.2721 0.0815 -0.0970 0.1181 1.0000 Uiso R . . . . . . H642 H 0.3129 0.0632 -0.0405 0.1180 1.0000 Uiso R . . . . . . H652 H 0.3740 0.0278 -0.1451 0.1040 1.0000 Uiso R . . . . . . H651 H 0.3057 -0.0167 -0.1177 0.1039 1.0000 Uiso R . . . . . . H681 H 0.3744 -0.0816 -0.1695 0.0900 1.0000 Uiso R . . . . . . H691 H 0.4130 -0.1804 -0.1933 0.0879 1.0000 Uiso R . . . . . . H711 H 0.5544 -0.1595 -0.0482 0.0839 1.0000 Uiso R . . . . . . H721 H 0.5154 -0.0617 -0.0254 0.0770 1.0000 Uiso R . . . . . . H741 H 0.4829 -0.2649 -0.2133 0.1320 1.0000 Uiso R . . . . . . H742 H 0.4141 -0.2856 -0.1714 0.1321 1.0000 Uiso R . . . . . . H752 H 0.4690 -0.3736 -0.1973 0.1450 1.0000 Uiso R . . . . . . H751 H 0.5090 -0.3489 -0.1360 0.1451 1.0000 Uiso R . . . . . . H771 H 0.6006 -0.4256 -0.1844 0.1970 1.0000 Uiso R . . . . . . H772 H 0.6609 -0.3756 -0.1427 0.1971 1.0000 Uiso R . . . . . . H782 H 0.7428 -0.4209 -0.1990 0.1890 1.0000 Uiso R . . . . . . H781 H 0.6819 -0.4156 -0.2518 0.1892 1.0000 Uiso R . . . . . . H801 H 0.7106 -0.3467 -0.3037 0.1440 1.0000 Uiso R . . . . . . H802 H 0.6748 -0.2942 -0.2645 0.1441 1.0000 Uiso R . . . . . . H812 H 0.8439 -0.2814 -0.2815 0.1580 1.0000 Uiso R . . . . . . H811 H 0.7800 -0.2591 -0.3264 0.1581 1.0000 Uiso R . . . . . . H831 H 0.9127 -0.1758 -0.2575 0.1800 1.0000 Uiso R . . . . . . H832 H 0.8524 -0.1573 -0.3057 0.1801 1.0000 Uiso R . . . . . . H841 H 0.8862 -0.0836 -0.2041 0.2249 1.0000 Uiso R . . . . . . H871 H 0.8636 0.0121 -0.1594 0.1240 1.0000 Uiso R . . . . . . H881 H 0.8329 0.1124 -0.1433 0.1112 1.0000 Uiso R . . . . . . H901 H 0.6927 0.0891 -0.2876 0.1071 1.0000 Uiso R . . . . . . H911 H 0.7247 -0.0113 -0.3019 0.1211 1.0000 Uiso R . . . . . . H931 H 0.7141 0.2024 -0.2706 0.1129 1.0000 Uiso R . . . . . . H932 H 0.6365 0.1703 -0.2423 0.1129 1.0000 Uiso R . . . . . . H942 H 0.7294 0.2844 -0.1946 0.1189 1.0000 Uiso R . . . . . . H941 H 0.6502 0.2834 -0.2363 0.1190 1.0000 Uiso R . . . . . . H1021 H 0.9044 0.3130 0.0895 0.0891 1.0000 Uiso R . . . . . . H1031 H 0.8299 0.2177 0.1280 0.1060 1.0000 Uiso R . . . . . . H1041 H 0.6764 0.2042 0.0928 0.1090 1.0000 Uiso R . . . . . . H1051 H 0.6503 0.2929 0.0364 0.1081 1.0000 Uiso R . . . . . . H1071 H 0.8570 0.3741 0.0011 0.0802 1.0000 Uiso R . . . . . . H1072 H 0.7611 0.3828 -0.0061 0.0799 1.0000 Uiso R . . . . . . H1121 H 0.7186 0.5891 0.0684 0.0748 1.0000 Uiso R . . . . . . H1141 H 0.8415 0.6802 0.2024 0.0640 1.0000 Uiso R . . . . . . H1161 H 0.8768 0.5034 0.1569 0.0589 1.0000 Uiso R . . . . . . H1173 H 0.7616 0.7343 0.1506 0.1081 1.0000 Uiso R . . . . . . H1172 H 0.7485 0.7095 0.0870 0.1082 1.0000 Uiso R . . . . . . H1171 H 0.6794 0.6911 0.1265 0.1082 1.0000 Uiso R . . . . . . H1221 H 0.9787 0.5855 0.3501 0.0568 1.0000 Uiso R . . . . . . H1231 H 1.0586 0.5541 0.4218 0.0538 1.0000 Uiso R . . . . . . H1251 H 1.1589 0.4400 0.3112 0.0627 1.0000 Uiso R . . . . . . H1261 H 1.0864 0.4750 0.2391 0.0638 1.0000 Uiso R . . . . . . H1291 H 1.2214 0.5876 0.4464 0.0578 1.0000 Uiso R . . . . . . H1301 H 1.2466 0.6535 0.5283 0.0700 1.0000 Uiso R . . . . . . H1321 H 1.1615 0.5089 0.6102 0.0932 1.0000 Uiso R . . . . . . H1331 H 1.1368 0.4461 0.5270 0.0769 1.0000 Uiso R . . . . . . H1351 H 1.0137 0.4365 0.4541 0.0690 1.0000 Uiso R . . . . . . H1361 H 0.9290 0.3428 0.4539 0.0791 1.0000 Uiso R . . . . . . H1381 H 1.1069 0.2524 0.3904 0.0769 1.0000 Uiso R . . . . . . H1391 H 1.1920 0.3456 0.3917 0.0672 1.0000 Uiso R . . . . . . H1412 H 0.9168 0.1431 0.3678 0.1889 1.0000 Uiso R . . . . . . H1413 H 1.0052 0.1767 0.3562 0.1891 1.0000 Uiso R . . . . . . H1411 H 0.9238 0.2052 0.3388 0.1890 1.0000 Uiso R . . . . . . H1422 H 0.9627 0.1443 0.4629 0.2290 1.0000 Uiso R . . . . . . H1421 H 1.0512 0.1802 0.4552 0.2289 1.0000 Uiso R . . . . . . H1423 H 0.9950 0.2078 0.5009 0.2291 1.0000 Uiso R . . . . . . H1431 H 0.8310 0.1893 0.4249 0.1649 1.0000 Uiso R . . . . . . H1433 H 0.8630 0.2435 0.4728 0.1650 1.0000 Uiso R . . . . . . H1432 H 0.8455 0.2590 0.4117 0.1651 1.0000 Uiso R . . . . . . H1451 H 1.2751 0.5217 0.3515 0.0579 1.0000 Uiso R . . . . . . H1461 H 1.4126 0.5158 0.3399 0.0630 1.0000 Uiso R . . . . . . H1481 H 1.4185 0.3972 0.4548 0.0903 1.0000 Uiso R . . . . . . H1491 H 1.2812 0.4054 0.4679 0.0791 1.0000 Uiso R . . . . . . H1511 H 1.6183 0.4842 0.3432 0.1339 0.62(2) Uiso R . P . 2 . . H1512 H 1.5534 0.5314 0.3561 0.1339 0.62(2) Uiso R . P . 2 . . H1513 H 1.5310 0.4752 0.3087 0.1339 0.62(2) Uiso R . P . 2 . . H1522 H 1.5966 0.3786 0.3820 0.1300 0.62(2) Uiso R . P . 2 . . H1523 H 1.5089 0.3588 0.4036 0.1300 0.62(2) Uiso R . P . 2 . . H1521 H 1.5166 0.3662 0.3402 0.1299 0.62(2) Uiso R . P . 2 . . H1533 H 1.6350 0.4765 0.4379 0.1350 0.62(2) Uiso R . P . 2 . . H1532 H 1.5671 0.5205 0.4516 0.1349 0.62(2) Uiso R . P . 2 . . H1531 H 1.5585 0.4529 0.4703 0.1348 0.62(2) Uiso R . P . 2 . . H1551 H 1.0943 0.3314 0.1352 0.1000 1.0000 Uiso R . . . . . . H1571 H 1.0046 0.1451 0.0930 0.1909 1.0000 Uiso R . . . . . . H1581 H 1.0679 0.1508 0.0167 0.2151 1.0000 Uiso R . . . . . . H1591 H 1.1524 0.2373 -0.0058 0.1401 1.0000 Uiso R . . . . . . H1651 H 1.2305 0.5545 0.0979 0.1131 1.0000 Uiso R . . . . . . H1652 H 1.1774 0.5097 0.1344 0.1131 1.0000 Uiso R . . . . . . H1681 H 1.1481 0.6086 0.1586 0.1029 1.0000 Uiso R . . . . . . H1691 H 1.0835 0.6971 0.1843 0.0939 1.0000 Uiso R . . . . . . H1711 H 0.9216 0.6537 0.0498 0.0809 1.0000 Uiso R . . . . . . H1741 H 1.0495 0.7977 0.1626 0.1340 1.0000 Uiso R . . . . . . H1742 H 0.9977 0.7650 0.2079 0.1341 1.0000 Uiso R . . . . . . H1751 H 0.9760 0.8703 0.1997 0.1500 1.0000 Uiso R . . . . . . H1752 H 0.9291 0.8453 0.1408 0.1501 1.0000 Uiso R . . . . . . H1781 H 0.7173 0.8866 0.2409 0.1570 1.0000 Uiso R . . . . . . H1782 H 0.7746 0.8487 0.2775 0.1570 1.0000 Uiso R . . . . . . H1802 H 0.5943 0.8218 0.2465 0.2111 1.0000 Uiso R . . . . . . H1801 H 0.6460 0.7913 0.2919 0.2111 1.0000 Uiso R . . . . . . H1811 H 0.5162 0.7289 0.2368 0.1720 1.0000 Uiso R . . . . . . H1832 H 0.5283 0.6151 0.2596 0.1940 1.0000 Uiso R . . . . . . H1831 H 0.5052 0.6219 0.1959 0.1941 1.0000 Uiso R . . . . . . H1871 H 0.6351 0.4554 0.1619 0.0989 1.0000 Uiso R . . . . . . H1881 H 0.7167 0.3714 0.1586 0.0910 1.0000 Uiso R . . . . . . H1901 H 0.8513 0.4508 0.2978 0.1110 1.0000 Uiso R . . . . . . H1911 H 0.7723 0.5314 0.3008 0.1190 1.0000 Uiso R . . . . . . H1932 H 0.9433 0.3884 0.2642 0.1280 1.0000 Uiso R . . . . . . H1931 H 0.8840 0.3535 0.3038 0.1280 1.0000 Uiso R . . . . . . H1942 H 0.9818 0.2911 0.2852 0.1650 1.0000 Uiso R . . . . . . H1941 H 0.8977 0.2603 0.2496 0.1650 1.0000 Uiso R . . . . . . H2511 H 1.5833 0.4123 0.3122 0.1270 0.38(2) Uiso R . P . 1 . . H2512 H 1.5147 0.4538 0.2950 0.1269 0.38(2) Uiso R . P . 1 . . H2513 H 1.4881 0.3848 0.3079 0.1270 0.38(2) Uiso R . P . 1 . . H2523 H 1.6151 0.3933 0.4043 0.1260 0.38(2) Uiso R . P . 1 . . H2522 H 1.5635 0.4131 0.4546 0.1260 0.38(2) Uiso R . P . 1 . . H2521 H 1.5240 0.3600 0.4076 0.1260 0.38(2) Uiso R . P . 1 . . H3081 H 0.9091 0.1101 0.1899 0.2611 1.0000 Uiso R . . . . . . H3121 H 0.5825 0.1903 0.3079 0.0954 1.0000 Uiso R . . . . . . H3231 H 0.8899 0.6979 0.3470 0.0961 0.469(11) Uiso R . P 2 2 . . H3271 H 0.8728 0.6795 0.3409 0.1091 0.531(11) Uiso R . P 2 1 . . H951 H 0.6012 0.2198 -0.1543 0.1061 1.0000 Uiso R . . . . . . H631 H 0.4321 0.1274 -0.0924 0.1039 1.0000 Uiso R . . . . . . H201 H 0.5556 -0.0087 -0.2273 0.0517 1.0000 Uiso R . . . . . . H81 H 0.6341 0.0487 -0.0819 0.0719 1.0000 Uiso R . . . . . . H1951 H 0.9904 0.3294 0.1872 0.1291 1.0000 Uiso R . . . . . . H1631 H 1.1220 0.4079 0.0927 0.1139 1.0000 Uiso R . . . . . . H1081 H 0.8706 0.4505 0.0769 0.0851 1.0000 Uiso R . . . . . . H1201 H 0.9717 0.5223 0.2114 0.0580 1.0000 Uiso R . . . . . . H3001 H 0.3555 0.1774 0.4680 0.0853 0.61(2) Uiso R . P 1 1 . . H3011 H 0.3656 0.1749 0.4747 0.1231 0.39(2) Uiso R . P 1 2 . . H3161 H 1.0657 0.6798 0.3294 0.1282 0.55(6) Uiso R . P 1 3 . . H2531 H 1.6334 0.5003 0.3850 0.1002 0.38(2) Uiso R . P . 1 . . H2532 H 1.5780 0.5298 0.4281 0.1002 0.38(2) Uiso R . P . 1 . . H2533 H 1.5606 0.5351 0.3651 0.1002 0.38(2) Uiso R . P . 1 . . H1311 H 1.2200 0.6131 0.6138 0.0897 1.0000 Uiso R . . . . . . H1641 H 1.2715 0.4580 0.0789 0.1314 1.0000 Uiso R . . . . . . H1642 H 1.2135 0.4661 0.0273 0.1314 1.0000 Uiso R . . . . . . H1721 H 0.9847 0.5636 0.0238 0.0861 1.0000 Uiso R . . . . . . H3281 H 1.0610 0.6719 0.3165 0.1480 0.45(6) Uiso R . P 1 4 . . H1841 H 0.6056 0.5656 0.1704 0.1913 1.0000 Uiso R . . . . . . H1842 H 0.5505 0.5280 0.2088 0.1913 1.0000 Uiso R . . . . . . H1771 H 0.8530 0.9023 0.2243 0.1588 1.0000 Uiso R . . . . . . H1772 H 0.7987 0.8704 0.1712 0.1588 1.0000 Uiso 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 Fe1 0.0718(9) 0.0533(8) 0.0515(8) 0.0032(6) -0.0021(6) -0.0091(6) C2 0.084(4) 0.057(4) 0.054(3) -0.002(2) -0.006(3) 0.005(3) C3 0.104(5) 0.053(4) 0.057(3) 0.000(3) 0.015(4) -0.003(3) C4 0.071(3) 0.062(5) 0.092(5) -0.004(4) 0.012(3) -0.011(3) C5 0.072(3) 0.055(3) 0.080(5) 0.002(3) -0.010(4) -0.004(3) C6 0.069(3) 0.054(3) 0.057(4) 0.0015(18) -0.002(3) -0.006(3) C7 0.080(5) 0.067(4) 0.050(5) -0.003(3) 0.003(4) -0.017(3) N8 0.069(5) 0.059(3) 0.046(4) 0.003(3) -0.009(3) -0.009(3) C9 0.058(5) 0.063(4) 0.057(5) 0.007(3) -0.007(3) -0.010(3) O10 0.083(5) 0.076(4) 0.072(4) 0.005(3) -0.028(3) -0.004(3) C11 0.045(5) 0.052(3) 0.049(4) 0.016(2) -0.004(3) -0.007(3) C12 0.050(5) 0.059(3) 0.056(4) 0.015(3) -0.016(4) 0.000(4) N13 0.048(4) 0.056(3) 0.058(4) 0.015(2) -0.012(3) 0.005(3) C14 0.044(5) 0.050(3) 0.051(4) 0.010(3) -0.011(3) 0.000(3) C15 0.044(5) 0.050(3) 0.050(4) 0.013(2) -0.004(3) 0.000(3) C16 0.048(5) 0.044(4) 0.063(4) 0.014(3) -0.016(3) -0.008(4) C17 0.077(7) 0.065(4) 0.071(6) 0.016(4) -0.018(5) 0.021(5) C18 0.044(4) 0.043(3) 0.049(4) 0.013(2) -0.002(3) -0.002(3) O19 0.061(4) 0.047(3) 0.053(3) 0.008(2) -0.016(3) 0.012(3) N20 0.045(4) 0.042(3) 0.050(3) 0.011(3) -0.004(3) -0.001(3) C21 0.044(4) 0.037(4) 0.052(3) 0.010(3) -0.008(3) -0.005(3) C22 0.046(4) 0.044(4) 0.050(3) 0.013(3) 0.004(3) 0.008(3) C23 0.040(4) 0.048(4) 0.043(3) 0.007(3) 0.003(3) 0.003(3) C24 0.037(4) 0.049(4) 0.038(3) 0.011(2) 0.001(3) 0.002(3) C25 0.057(5) 0.044(4) 0.047(3) 0.004(3) -0.003(3) 0.014(3) C26 0.064(5) 0.044(4) 0.044(4) 0.001(3) -0.010(3) 0.006(3) C27 0.038(3) 0.049(3) 0.045(3) 0.012(2) -0.003(2) 0.001(2) C28 0.032(4) 0.049(3) 0.044(2) 0.012(2) -0.003(3) 0.006(3) C29 0.047(5) 0.054(3) 0.048(4) 0.014(3) -0.002(4) -0.002(3) C30 0.040(4) 0.050(4) 0.062(4) 0.006(3) -0.002(4) 0.007(3) C31 0.051(5) 0.066(4) 0.053(4) -0.003(4) 0.000(4) 0.013(4) C32 0.066(6) 0.074(4) 0.043(3) 0.014(3) 0.004(4) 0.008(4) C33 0.049(5) 0.054(4) 0.048(3) 0.016(2) 0.001(4) 0.003(4) C34 0.038(3) 0.046(2) 0.046(4) 0.014(3) -0.006(3) 0.004(2) C35 0.044(3) 0.054(3) 0.049(5) 0.015(4) 0.003(3) 0.003(3) C36 0.045(4) 0.064(3) 0.056(5) 0.018(4) 0.006(4) -0.006(3) C37 0.063(3) 0.055(3) 0.078(4) 0.011(3) 0.001(3) -0.012(2) C38 0.061(4) 0.047(3) 0.054(5) 0.006(4) -0.001(4) 0.001(3) C39 0.044(4) 0.049(3) 0.046(5) 0.009(4) -0.001(3) 0.005(2) C40 0.074(4) 0.062(3) 0.092(4) 0.011(3) 0.000(3) -0.021(2) C41 0.101(6) 0.087(6) 0.112(5) 0.011(5) -0.026(4) -0.031(5) C42 0.090(5) 0.060(4) 0.138(7) 0.018(5) -0.002(5) -0.017(3) C43 0.115(6) 0.081(5) 0.123(5) 0.009(5) 0.035(4) -0.034(5) C44 0.041(3) 0.042(4) 0.047(4) 0.009(3) 0.001(2) 0.003(3) C45 0.043(3) 0.057(5) 0.054(4) 0.021(4) 0.003(3) 0.009(4) C46 0.045(3) 0.065(5) 0.057(5) 0.017(4) 0.012(3) 0.001(4) C47 0.036(3) 0.053(5) 0.067(4) 0.011(3) 0.006(3) -0.003(3) C48 0.037(3) 0.062(5) 0.064(5) 0.016(4) 0.000(3) -0.002(4) C49 0.037(3) 0.048(5) 0.057(5) 0.023(4) 0.001(3) -0.005(3) C50 0.044(4) 0.075(5) 0.092(5) 0.016(4) 0.021(4) 0.007(4) C51 0.085(8) 0.097(7) 0.101(5) 0.006(5) 0.034(5) 0.022(6) C52 0.054(6) 0.141(9) 0.124(7) 0.033(7) 0.007(6) 0.037(6) C53 0.053(6) 0.091(5) 0.160(11) 0.002(6) 0.033(7) -0.018(5) Cl54 0.0777(16) 0.0628(14) 0.0565(14) 0.0033(11) -0.0047(12) 0.0060(12) C55 0.117(8) 0.071(5) 0.068(6) 0.010(5) -0.002(4) 0.043(4) C56 0.157(9) 0.068(5) 0.074(6) 0.016(4) -0.009(5) 0.033(4) C57 0.182(12) 0.078(6) 0.090(8) 0.001(5) -0.011(6) 0.031(6) C58 0.237(16) 0.115(7) 0.081(9) -0.001(7) 0.013(8) 0.044(7) C59 0.172(11) 0.121(7) 0.066(7) 0.012(5) 0.015(7) 0.064(6) C60 0.131(7) 0.101(5) 0.053(5) 0.025(4) -0.003(4) 0.060(4) C61 0.113(7) 0.119(5) 0.053(6) 0.028(5) 0.010(5) 0.059(4) O62 0.126(6) 0.161(8) 0.109(7) 0.032(6) 0.037(5) 0.078(5) N63 0.103(6) 0.105(4) 0.068(5) 0.031(4) 0.016(5) 0.047(4) C64 0.098(8) 0.117(5) 0.090(7) 0.037(6) 0.005(6) 0.041(3) C65 0.083(7) 0.103(5) 0.090(7) 0.036(5) 0.002(5) 0.024(5) O66 0.076(4) 0.097(4) 0.078(4) 0.031(3) 0.008(3) 0.022(3) C67 0.057(6) 0.092(5) 0.068(5) 0.024(3) 0.004(4) 0.009(4) C68 0.067(6) 0.099(5) 0.063(5) 0.030(4) 0.000(4) 0.003(5) C69 0.072(6) 0.095(5) 0.054(5) 0.021(4) 0.004(4) -0.005(5) C70 0.072(6) 0.076(4) 0.061(4) 0.027(3) 0.008(4) -0.011(4) C71 0.069(6) 0.081(5) 0.063(5) 0.025(3) -0.001(4) 0.003(4) C72 0.065(6) 0.080(5) 0.055(5) 0.029(4) 0.007(4) 0.002(4) O73 0.097(5) 0.071(3) 0.083(4) 0.022(3) -0.003(4) -0.010(3) C74 0.090(7) 0.093(6) 0.122(9) -0.008(5) -0.001(6) -0.017(5) C75 0.122(7) 0.081(5) 0.145(11) -0.004(6) 0.014(8) -0.022(6) O76 0.111(5) 0.083(5) 0.130(7) 0.016(5) -0.006(5) 0.000(4) C77 0.176(11) 0.103(9) 0.168(14) 0.042(9) 0.018(9) 0.038(7) C78 0.140(10) 0.101(8) 0.153(11) 0.007(8) -0.016(8) 0.029(6) O79 0.117(7) 0.106(6) 0.135(7) 0.003(5) -0.019(5) 0.029(5) C80 0.149(12) 0.125(8) 0.088(8) -0.008(6) -0.003(7) 0.013(7) C81 0.149(11) 0.126(7) 0.117(10) -0.008(5) 0.016(9) 0.019(7) O82 0.144(7) 0.102(5) 0.100(6) 0.021(4) 0.033(5) 0.033(4) C83 0.136(10) 0.118(6) 0.110(9) 0.019(6) 0.040(8) 0.030(4) C84 0.127(7) 0.112(5) 0.238(8) -0.001(5) 0.069(7) 0.016(4) O85 0.120(7) 0.112(4) 0.237(8) -0.001(5) 0.071(6) 0.011(4) C86 0.111(7) 0.109(5) 0.224(8) 0.004(5) 0.063(6) 0.008(5) C87 0.081(8) 0.090(5) 0.197(9) 0.046(5) 0.040(7) -0.001(6) C88 0.056(6) 0.086(5) 0.141(8) 0.034(5) 0.017(5) -0.014(5) C89 0.079(6) 0.076(4) 0.067(5) 0.008(3) 0.031(4) -0.008(4) C90 0.110(8) 0.078(5) 0.081(6) -0.008(4) 0.044(5) -0.025(5) C91 0.105(8) 0.084(5) 0.128(7) -0.016(5) 0.084(5) -0.017(5) O92 0.103(5) 0.076(3) 0.067(4) 0.005(3) 0.002(3) -0.002(3) C93 0.100(8) 0.096(6) 0.077(7) 0.013(5) -0.003(5) -0.003(5) C94 0.111(9) 0.094(6) 0.087(7) 0.019(5) -0.010(5) 0.008(6) N95 0.113(7) 0.074(4) 0.077(5) 0.009(4) -0.015(4) 0.009(5) C96 0.106(8) 0.071(4) 0.100(7) 0.002(4) -0.019(4) 0.008(5) O97 0.180(10) 0.075(4) 0.153(9) 0.014(5) 0.020(7) 0.003(5) C102 0.098(4) 0.058(4) 0.057(4) 0.004(2) -0.019(3) -0.010(3) C103 0.141(6) 0.065(4) 0.0521(16) 0.007(3) -0.009(4) -0.016(4) C104 0.119(5) 0.073(5) 0.068(4) -0.006(3) 0.027(3) -0.023(4) C105 0.081(3) 0.077(5) 0.070(5) -0.014(3) 0.011(3) -0.008(3) C106 0.080(4) 0.059(2) 0.046(4) -0.002(2) -0.005(3) -0.006(3) C107 0.106(7) 0.053(3) 0.054(5) 0.001(2) 0.001(5) 0.007(4) N108 0.095(5) 0.058(3) 0.046(4) -0.001(3) -0.007(4) 0.014(3) C109 0.077(5) 0.060(4) 0.045(5) 0.006(3) -0.006(4) 0.007(3) O110 0.090(4) 0.083(5) 0.066(4) 0.001(3) -0.026(3) 0.003(4) C111 0.053(5) 0.060(3) 0.035(4) 0.009(3) 0.003(3) 0.006(3) C112 0.061(5) 0.062(4) 0.048(5) 0.009(3) -0.008(4) 0.009(4) N113 0.058(4) 0.061(3) 0.046(4) 0.008(3) -0.001(3) 0.014(3) C114 0.054(5) 0.057(4) 0.044(4) 0.006(3) 0.000(3) 0.006(3) C115 0.045(4) 0.053(3) 0.043(4) 0.011(3) 0.001(3) -0.002(3) C116 0.055(5) 0.054(4) 0.047(4) 0.007(3) -0.005(3) 0.009(4) C117 0.080(7) 0.072(5) 0.065(6) 0.005(4) -0.011(5) 0.030(5) C118 0.052(5) 0.049(4) 0.041(4) 0.006(2) 0.001(3) 0.003(3) O119 0.069(4) 0.053(3) 0.046(3) 0.001(2) -0.012(3) 0.014(3) N120 0.055(4) 0.050(3) 0.046(3) 0.006(3) 0.000(3) 0.005(3) C121 0.052(5) 0.050(4) 0.047(3) 0.010(3) 0.003(3) 0.005(3) C122 0.041(4) 0.057(5) 0.049(3) 0.008(3) 0.003(3) 0.012(3) C123 0.048(5) 0.053(5) 0.047(3) 0.008(3) 0.002(3) 0.011(3) C124 0.040(4) 0.042(4) 0.046(2) 0.008(3) 0.001(3) 0.002(3) C125 0.054(5) 0.043(4) 0.049(3) 0.001(3) -0.003(3) 0.003(3) C126 0.060(5) 0.049(5) 0.043(3) -0.001(3) -0.002(3) 0.007(3) C127 0.042(3) 0.049(3) 0.047(3) 0.013(2) 0.003(3) 0.002(2) C128 0.036(4) 0.061(3) 0.042(2) 0.012(2) -0.001(3) 0.004(3) C129 0.047(5) 0.056(3) 0.051(3) 0.008(3) 0.004(4) 0.010(4) C130 0.053(5) 0.065(4) 0.062(4) -0.002(3) -0.003(4) 0.009(4) C131 0.057(6) 0.091(5) 0.052(4) -0.007(4) 0.002(4) 0.009(5) C132 0.087(7) 0.101(5) 0.040(3) 0.009(4) 0.007(5) -0.006(6) C133 0.078(6) 0.072(5) 0.043(3) 0.015(3) 0.002(4) -0.002(5) C134 0.033(3) 0.049(2) 0.060(5) 0.017(3) 0.001(3) 0.003(2) C135 0.043(4) 0.053(3) 0.076(6) 0.007(4) 0.016(4) 0.003(3) C136 0.045(4) 0.065(3) 0.087(7) 0.019(5) 0.021(4) -0.005(3) C137 0.056(3) 0.056(3) 0.076(4) 0.020(3) 0.005(3) -0.006(2) C138 0.069(4) 0.049(3) 0.076(6) 0.013(4) 0.020(5) 0.002(3) C139 0.051(4) 0.052(3) 0.062(5) 0.012(4) 0.016(4) 0.004(3) C140 0.068(3) 0.061(3) 0.086(4) 0.022(3) 0.002(3) -0.013(3) C141 0.102(6) 0.074(5) 0.095(4) 0.010(4) 0.007(4) -0.023(5) C142 0.094(5) 0.071(5) 0.113(5) 0.040(4) -0.015(5) -0.020(4) C143 0.065(3) 0.075(5) 0.119(6) 0.017(5) 0.008(4) -0.021(4) C144 0.039(3) 0.047(4) 0.036(4) 0.005(3) -0.001(2) -0.002(3) C145 0.050(3) 0.052(5) 0.046(4) 0.014(3) 0.006(3) 0.005(3) C146 0.048(3) 0.047(5) 0.059(5) 0.011(3) 0.010(3) -0.001(3) C147 0.045(3) 0.059(5) 0.072(5) 0.013(4) 0.006(3) 0.005(3) C148 0.053(4) 0.091(7) 0.086(7) 0.044(5) 0.006(4) 0.017(5) C149 0.048(3) 0.080(6) 0.068(6) 0.040(4) 0.001(4) 0.004(4) C150 0.046(4) 0.092(7) 0.102(7) 0.026(6) 0.009(5) 0.012(4) C151 0.094(16) 0.110(18) 0.12(2) 0.041(17) 0.061(16) 0.015(13) C152 0.074(18) 0.093(16) 0.15(2) 0.019(16) 0.036(16) 0.032(12) C153 0.036(10) 0.118(17) 0.15(2) -0.010(15) -0.039(11) 0.000(10) Cl154 0.0646(15) 0.0654(14) 0.0594(14) -0.0070(11) -0.0032(11) 0.0086(11) C155 0.092(8) 0.093(6) 0.093(6) 0.031(5) -0.008(5) 0.050(5) C156 0.084(8) 0.110(6) 0.152(8) 0.042(5) -0.020(6) 0.032(6) C157 0.119(12) 0.121(7) 0.163(11) 0.021(7) -0.043(8) -0.005(8) C158 0.113(13) 0.146(7) 0.154(11) -0.008(9) -0.047(8) 0.001(8) C159 0.095(9) 0.134(7) 0.103(8) -0.011(6) -0.027(6) 0.035(6) C160 0.090(7) 0.111(5) 0.093(6) 0.015(5) -0.009(5) 0.056(5) C161 0.103(8) 0.120(4) 0.065(7) 0.021(5) 0.003(4) 0.057(5) O162 0.140(7) 0.149(7) 0.108(7) 0.034(6) 0.042(5) 0.079(6) N163 0.121(7) 0.107(4) 0.077(6) 0.040(5) 0.035(5) 0.050(5) C164 0.117(9) 0.118(5) 0.118(9) 0.051(7) 0.046(8) 0.048(5) C165 0.099(7) 0.104(5) 0.108(8) 0.046(6) 0.021(5) 0.035(5) O166 0.097(5) 0.095(5) 0.085(5) 0.040(4) 0.021(4) 0.026(4) C167 0.064(5) 0.086(6) 0.074(5) 0.029(4) 0.012(4) 0.005(4) C168 0.063(6) 0.094(6) 0.076(6) 0.032(4) 0.000(4) -0.002(4) C169 0.073(6) 0.096(6) 0.060(5) 0.022(4) 0.010(4) -0.005(4) C170 0.073(6) 0.075(5) 0.065(5) 0.022(3) 0.012(4) -0.003(4) C171 0.079(6) 0.086(6) 0.055(5) 0.023(3) 0.008(4) 0.013(4) C172 0.066(6) 0.082(6) 0.069(6) 0.013(4) 0.004(4) 0.003(4) O173 0.079(4) 0.075(4) 0.077(4) 0.016(3) 0.020(3) -0.004(3) C174 0.098(7) 0.085(6) 0.121(9) -0.005(5) 0.011(6) -0.014(5) C175 0.128(9) 0.088(7) 0.140(11) -0.010(7) 0.035(8) -0.001(6) O176 0.111(5) 0.075(5) 0.104(6) -0.002(4) 0.009(4) 0.004(4) C177 0.133(9) 0.080(7) 0.175(13) 0.002(8) 0.036(8) 0.015(5) C178 0.135(9) 0.080(7) 0.168(13) 0.003(8) 0.037(8) 0.023(5) O179 0.115(6) 0.109(6) 0.120(7) -0.004(5) 0.028(5) 0.013(4) C180 0.130(11) 0.140(7) 0.193(15) -0.034(11) 0.065(9) 0.005(7) C181 0.097(9) 0.133(7) 0.205(15) -0.007(11) 0.043(10) 0.018(4) O182 0.123(7) 0.117(5) 0.181(9) 0.040(7) 0.035(7) 0.019(4) C183 0.105(9) 0.135(7) 0.184(14) 0.016(10) 0.017(10) 0.009(4) C184 0.161(13) 0.112(7) 0.205(16) 0.051(10) -0.003(9) 0.028(7) O185 0.123(7) 0.116(6) 0.163(9) 0.014(6) 0.020(6) 0.017(5) C186 0.093(7) 0.098(6) 0.080(6) 0.019(4) 0.026(4) -0.006(5) C187 0.081(7) 0.098(6) 0.079(6) 0.024(4) 0.007(5) -0.017(4) C188 0.084(7) 0.083(6) 0.064(5) 0.015(4) 0.000(4) -0.025(4) C189 0.079(6) 0.111(6) 0.049(5) 0.014(4) 0.013(4) -0.014(4) C190 0.082(7) 0.136(8) 0.043(5) 0.003(4) 0.013(4) -0.006(5) C191 0.093(8) 0.126(7) 0.066(6) 0.000(6) 0.022(4) -0.008(5) O192 0.098(5) 0.112(5) 0.068(4) 0.023(4) -0.003(3) -0.006(4) C193 0.095(7) 0.16(1) 0.076(6) 0.060(6) -0.001(4) -0.018(5) C194 0.132(10) 0.177(11) 0.108(7) 0.090(7) -0.004(7) 0.019(7) N195 0.103(7) 0.138(6) 0.096(6) 0.055(6) -0.021(5) 0.008(6) C196 0.105(9) 0.119(6) 0.143(9) 0.061(6) -0.024(6) 0.001(8) O197 0.181(11) 0.145(7) 0.246(13) 0.118(8) 0.001(9) 0.020(8) C251 0.031(13) 0.09(2) 0.118(10) 0.002(12) 0.024(10) -0.001(12) C252 0.053(16) 0.12(2) 0.16(3) 0.05(2) -0.01(2) 0.024(16) C253 0.036(9) 0.102(12) 0.09(2) 0.011(12) 0.009(15) 0.006(9) C300 0.095(12) 0.094(12) 0.040(10) 0.000(7) -0.003(7) 0.012(4) C301 0.053(12) 0.077(11) 0.101(18) 0.033(15) -0.008(12) 0.028(9) Cl302 0.150(14) 0.105(8) 0.209(14) -0.046(9) -0.091(10) 0.069(8) Cl303 0.137(6) 0.163(8) 0.150(7) -0.006(7) 0.053(5) -0.033(6) Cl304 0.088(7) 0.190(17) 0.117(9) 0.050(9) 0.015(6) 0.024(7) Cl305 0.156(9) 0.083(4) 0.167(10) 0.013(4) -0.069(8) -0.017(4) Cl306 0.093(7) 0.117(7) 0.104(8) 0.059(6) -0.019(6) -0.021(6) Cl307 0.108(7) 0.177(8) 0.112(5) 0.009(5) -0.006(5) 0.074(6) C308 0.141(10) 0.207(17) 0.213(7) 0.063(14) -0.082(8) -0.028(10) Cl309 0.249(7) 0.276(8) 0.186(5) 0.014(5) 0.022(4) -0.135(6) Cl310 0.271(8) 0.302(10) 0.410(11) 0.221(9) 0.099(7) 0.125(8) Cl311 0.210(5) 0.249(7) 0.139(4) 0.010(4) -0.022(3) 0.047(5) C312 0.073(6) 0.071(5) 0.079(3) -0.005(4) -0.021(5) -0.008(3) Cl313 0.151(3) 0.094(2) 0.112(2) 0.0257(19) -0.040(2) -0.030(2) Cl314 0.082(2) 0.095(2) 0.122(3) -0.0084(18) 0.0180(18) 0.0006(15) Cl315 0.092(2) 0.100(2) 0.0853(18) -0.0170(15) 0.0060(16) -0.0082(17) C316 0.041(7) 0.038(7) 0.074(5) -0.002(5) -0.015(5) -0.028(5) Cl317 0.085(8) 0.057(5) 0.129(8) 0.019(4) -0.040(6) 0.006(4) Cl318 0.21(3) 0.135(12) 0.24(2) 0.048(15) -0.01(2) 0.046(12) Cl319 0.082(6) 0.065(5) 0.102(7) 0.014(5) 0.010(5) 0.007(3) Cl320 0.072(7) 0.159(14) 0.183(15) 0.108(12) 0.020(9) 0.019(6) Cl321 0.137(10) 0.081(5) 0.074(4) 0.009(4) -0.020(4) -0.013(5) Cl322 0.25(3) 0.119(10) 0.128(6) -0.037(7) -0.031(13) 0.004(13) C323 0.048(10) 0.076(6) 0.082(13) -0.016(8) 0.003(8) 0.032(13) Cl324 0.055(4) 0.164(8) 0.124(7) -0.068(6) -0.008(4) 0.013(4) Cl325 0.175(13) 0.158(9) 0.185(10) 0.087(9) 0.011(8) 0.032(9) Cl326 0.076(5) 0.080(5) 0.091(6) -0.026(4) -0.024(4) 0.047(4) Cl328 0.160(7) 0.101(5) 0.093(5) 0.005(4) -0.009(5) 0.032(5) Cl329 0.257(15) 0.104(8) 0.221(17) 0.073(10) 0.054(12) 0.052(6) Cl330 0.117(5) 0.117(5) 0.226(13) -0.022(6) 0.028(6) 0.025(4) C327 0.117(16) 0.102(10) 0.109(18) 0.030(17) 0.018(13) 0.046(15) C328 0.146(7) 0.129(7) 0.126(5) 0.017(5) 0.001(5) 0.051(5) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.3042(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 . C2 . 2.040(9) yes Fe1 . C3 . 2.032(10) yes Fe1 . C4 . 2.052(11) yes Fe1 . C5 . 2.047(10) yes Fe1 . C6 . 2.032(9) yes Fe1 . C102 . 2.040(9) yes Fe1 . C103 . 2.059(10) yes Fe1 . C104 . 2.030(11) yes Fe1 . C105 . 2.026(11) yes Fe1 . C106 . 2.028(9) yes C2 . C3 . 1.405(14) yes C2 . C6 . 1.419(13) yes C2 . H21 . 0.979 no C3 . C4 . 1.410(15) yes C3 . H31 . 0.984 no C4 . C5 . 1.409(14) yes C4 . H41 . 0.978 no C5 . C6 . 1.422(13) yes C5 . H51 . 0.974 no C6 . C7 . 1.488(13) yes C7 . N8 . 1.479(11) yes C7 . H72 . 0.982 no C7 . H71 . 0.971 no N8 . C9 . 1.300(12) yes N8 . H81 . 0.858 no C9 . O10 . 1.251(11) yes C9 . C11 . 1.496(12) yes C11 . C12 . 1.350(12) yes C11 . C16 . 1.384(11) yes C12 . N13 . 1.350(11) yes C12 . H121 . 0.924 no N13 . C14 . 1.335(10) yes N13 . C17 . 1.497(11) yes C14 . C15 . 1.389(11) yes C14 . H141 . 0.923 no C15 . C16 . 1.385(11) yes C15 . C18 . 1.491(11) yes C16 . H161 . 0.939 no C17 . H173 . 0.958 no C17 . H171 . 0.954 no C17 . H172 . 0.947 no C18 . O19 . 1.224(9) yes C18 . N20 . 1.355(10) yes N20 . C21 . 1.417(10) yes N20 . H201 . 0.850 no C21 . C22 . 1.391(11) yes C21 . C26 . 1.401(11) yes C22 . C23 . 1.378(11) yes C22 . H221 . 0.933 no C23 . C24 . 1.364(11) yes C23 . H231 . 0.932 no C24 . C25 . 1.407(11) yes C24 . C27 . 1.551(10) yes C25 . C26 . 1.384(11) yes C25 . H251 . 0.928 no C26 . H261 . 0.926 no C27 . C28 . 1.552(11) yes C27 . C34 . 1.569(11) yes C27 . C44 . 1.552(11) yes C28 . C29 . 1.398(11) yes C28 . C33 . 1.378(11) yes C29 . C30 . 1.365(11) yes C29 . H291 . 0.921 no C30 . C31 . 1.381(12) yes C30 . H301 . 0.921 no C31 . C32 . 1.394(13) yes C31 . H311 . 0.932 no C32 . C33 . 1.370(12) yes C32 . H321 . 0.928 no C33 . H331 . 0.928 no C34 . C35 . 1.385(11) yes C34 . C39 . 1.365(11) yes C35 . C36 . 1.408(11) yes C35 . H351 . 0.935 no C36 . C37 . 1.379(13) yes C36 . H361 . 0.930 no C37 . C38 . 1.361(13) yes C37 . C40 . 1.543(13) yes C38 . C39 . 1.408(11) yes C38 . H381 . 0.932 no C39 . H391 . 0.923 no C40 . C41 . 1.470(15) yes C40 . C42 . 1.531(16) yes C40 . C43 . 1.484(16) yes C41 . H412 . 0.961 no C41 . H411 . 0.961 no C41 . H413 . 0.963 no C42 . H421 . 0.962 no C42 . H422 . 0.967 no C42 . H423 . 0.956 no C43 . H433 . 0.959 no C43 . H431 . 0.961 no C43 . H432 . 0.957 no C44 . C45 . 1.407(11) yes C44 . C49 . 1.384(11) yes C45 . C46 . 1.388(11) yes C45 . H451 . 0.935 no C46 . C47 . 1.379(12) yes C46 . H461 . 0.928 no C47 . C48 . 1.381(12) yes C47 . C50 . 1.550(12) yes C48 . C49 . 1.380(11) yes C48 . H481 . 0.931 no C49 . H491 . 0.932 no C50 . C51 . 1.541(15) yes C50 . C52 . 1.497(15) yes C50 . C53 . 1.542(14) yes C51 . H513 . 0.960 no C51 . H511 . 0.960 no C51 . H512 . 0.967 no C52 . H523 . 0.955 no C52 . H521 . 0.961 no C52 . H522 . 0.958 no C53 . H532 . 0.960 no C53 . H533 . 0.963 no C53 . H531 . 0.962 no C55 . C56 . 1.349(17) yes C55 . C60 . 1.383(16) yes C55 . H551 . 0.925 no C56 . C57 . 1.393(17) yes C56 . C96 . 1.482(18) yes C57 . C58 . 1.40(2) yes C57 . H571 . 0.930 no C58 . C59 . 1.39(2) yes C58 . H581 . 0.929 no C59 . C60 . 1.373(17) yes C59 . H591 . 0.931 no C60 . C61 . 1.491(18) yes C61 . O62 . 1.233(14) yes C61 . N63 . 1.378(14) yes N63 . C64 . 1.475(16) yes N63 . H631 . 0.863 no C64 . C65 . 1.497(16) yes C64 . H641 . 0.969 no C64 . H642 . 0.978 no C65 . O66 . 1.418(12) yes C65 . H652 . 0.978 no C65 . H651 . 0.978 no O66 . C67 . 1.400(12) yes C67 . C68 . 1.380(14) yes C67 . C72 . 1.392(13) yes C68 . C69 . 1.376(15) yes C68 . H681 . 0.922 no C69 . C70 . 1.383(14) yes C69 . H691 . 0.934 no C70 . C71 . 1.393(14) yes C70 . O73 . 1.372(12) yes C71 . C72 . 1.372(14) yes C71 . H711 . 0.927 no C72 . H721 . 0.926 no O73 . C74 . 1.417(13) yes C74 . C75 . 1.458(9) yes C74 . H741 . 0.983 no C74 . H742 . 0.977 no C75 . O76 . 1.423(15) yes C75 . H752 . 0.965 no C75 . H751 . 0.974 no O76 . C77 . 1.450(16) yes C77 . C78 . 1.455(9) yes C77 . H771 . 0.970 no C77 . H772 . 0.973 no C78 . O79 . 1.405(17) yes C78 . H782 . 0.974 no C78 . H781 . 0.971 no O79 . C80 . 1.386(16) yes C80 . C81 . 1.467(9) yes C80 . H801 . 0.970 no C80 . H802 . 0.973 no C81 . O82 . 1.428(16) yes C81 . H812 . 0.981 no C81 . H811 . 0.976 no O82 . C83 . 1.441(16) yes C83 . C84 . 1.469(9) yes C83 . H831 . 0.975 no C83 . H832 . 0.971 no C84 . O85 . 1.113(19) yes C84 . H841 . 0.929 no O85 . C86 . 1.324(19) yes C86 . C87 . 1.42(2) yes C86 . C91 . 1.33(2) yes C87 . C88 . 1.336(17) yes C87 . H871 . 0.936 no C88 . C89 . 1.385(16) yes C88 . H881 . 0.930 no C89 . C90 . 1.410(15) yes C89 . O92 . 1.353(12) yes C90 . C91 . 1.372(17) yes C90 . H901 . 0.929 no C91 . H911 . 0.934 no O92 . C93 . 1.419(13) yes C93 . C94 . 1.487(16) yes C93 . H931 . 0.975 no C93 . H932 . 0.970 no C94 . N95 . 1.489(15) yes C94 . H942 . 0.968 no C94 . H941 . 0.968 no N95 . C96 . 1.316(14) yes N95 . H951 . 0.859 no C96 . O97 . 1.271(14) yes C102 . C103 . 1.400(14) yes C102 . C106 . 1.434(14) yes C102 . H1021 . 0.975 no C103 . C104 . 1.403(17) yes C103 . H1031 . 0.985 no C104 . C105 . 1.377(16) yes C104 . H1041 . 0.982 no C105 . C106 . 1.454(14) yes C105 . H1051 . 0.982 no C106 . C107 . 1.505(13) yes C107 . N108 . 1.490(11) yes C107 . H1071 . 0.968 no C107 . H1072 . 0.970 no N108 . C109 . 1.320(12) yes N108 . H1081 . 0.858 no C109 . O110 . 1.218(11) yes C109 . C111 . 1.513(12) yes C111 . C112 . 1.377(12) yes C111 . C116 . 1.389(11) yes C112 . N113 . 1.345(11) yes C112 . H1121 . 0.928 no N113 . C114 . 1.323(10) yes N113 . C117 . 1.471(11) yes C114 . C115 . 1.379(12) yes C114 . H1141 . 0.919 no C115 . C116 . 1.381(11) yes C115 . C118 . 1.515(11) yes C116 . H1161 . 0.934 no C117 . H1173 . 0.963 no C117 . H1172 . 0.952 no C117 . H1171 . 0.957 no C118 . O119 . 1.227(9) yes C118 . N120 . 1.349(10) yes N120 . C121 . 1.421(10) yes N120 . H1201 . 0.859 no C121 . C122 . 1.388(11) yes C121 . C126 . 1.394(11) yes C122 . C123 . 1.378(11) yes C122 . H1221 . 0.928 no C123 . C124 . 1.385(11) yes C123 . H1231 . 0.932 no C124 . C125 . 1.401(11) yes C124 . C127 . 1.547(11) yes C125 . C126 . 1.372(11) yes C125 . H1251 . 0.921 no C126 . H1261 . 0.931 no C127 . C128 . 1.564(11) yes C127 . C134 . 1.541(11) yes C127 . C144 . 1.566(11) yes C128 . C129 . 1.373(11) yes C128 . C133 . 1.366(11) yes C129 . C130 . 1.377(12) yes C129 . H1291 . 0.924 no C130 . C131 . 1.409(13) yes C130 . H1301 . 0.928 no C131 . C132 . 1.379(14) yes C131 . H1311 . 0.950 no C132 . C133 . 1.361(13) yes C132 . H1321 . 0.929 no C133 . H1331 . 0.934 no C134 . C135 . 1.401(11) yes C134 . C139 . 1.379(11) yes C135 . C136 . 1.391(12) yes C135 . H1351 . 0.929 no C136 . C137 . 1.377(13) yes C136 . H1361 . 0.931 no C137 . C138 . 1.363(13) yes C137 . C140 . 1.557(13) yes C138 . C139 . 1.390(12) yes C138 . H1381 . 0.931 no C139 . H1391 . 0.931 no C140 . C141 . 1.517(15) yes C140 . C142 . 1.506(14) yes C140 . C143 . 1.512(15) yes C141 . H1412 . 0.966 no C141 . H1413 . 0.963 no C141 . H1411 . 0.962 no C142 . H1422 . 0.959 no C142 . H1421 . 0.963 no C142 . H1423 . 0.965 no C143 . H1431 . 0.959 no C143 . H1433 . 0.963 no C143 . H1432 . 0.956 no C144 . C145 . 1.381(10) yes C144 . C149 . 1.381(11) yes C145 . C146 . 1.392(11) yes C145 . H1451 . 0.929 no C146 . C147 . 1.383(12) yes C146 . H1461 . 0.925 no C147 . C148 . 1.396(13) yes C147 . C150 . 1.549(13) yes C148 . C149 . 1.385(13) yes C148 . H1481 . 0.929 no C149 . H1491 . 0.931 no C150 . C251 . 1.69(3) yes C150 . C252 . 1.51(4) yes C150 . C253 . 1.44(3) yes C151 . H1511 . 0.961 no C151 . H1512 . 0.962 no C151 . H1513 . 0.960 no C152 . H1522 . 0.958 no C152 . H1523 . 0.962 no C152 . H1521 . 0.958 no C153 . H1533 . 0.957 no C153 . H1532 . 0.958 no C153 . H1531 . 0.959 no C155 . C156 . 1.380(18) yes C155 . C160 . 1.364(16) yes C155 . H1551 . 0.932 no C156 . C157 . 1.47(2) yes C156 . C196 . 1.48(2) yes C157 . C158 . 1.28(2) yes C157 . H1571 . 0.929 no C158 . C159 . 1.41(2) yes C158 . H1581 . 0.931 no C159 . C160 . 1.376(17) yes C159 . H1591 . 0.932 no C160 . C161 . 1.458(18) yes C161 . O162 . 1.254(14) yes C161 . N163 . 1.336(15) yes N163 . C164 . 1.415(16) yes N163 . H1631 . 0.863 no C164 . C165 . 1.495(17) yes C164 . H1641 . 0.950 no C164 . H1642 . 0.950 no C165 . O166 . 1.437(13) yes C165 . H1651 . 0.976 no C165 . H1652 . 0.971 no O166 . C167 . 1.397(13) yes C167 . C168 . 1.326(15) yes C167 . C172 . 1.414(14) yes C168 . C169 . 1.398(15) yes C168 . H1681 . 0.928 no C169 . C170 . 1.403(14) yes C169 . H1691 . 0.928 no C170 . C171 . 1.381(14) yes C170 . O173 . 1.374(12) yes C171 . C172 . 1.395(14) yes C171 . H1711 . 0.928 no C172 . H1721 . 0.950 no O173 . C174 . 1.409(13) yes C174 . C175 . 1.457(9) yes C174 . H1741 . 0.977 no C174 . H1742 . 0.970 no C175 . O176 . 1.380(15) yes C175 . H1751 . 0.971 no C175 . H1752 . 0.966 no O176 . C177 . 1.389(15) yes C177 . C178 . 1.441(9) yes C177 . H1771 . 0.950 no C177 . H1772 . 0.950 no C178 . O179 . 1.344(15) yes C178 . H1781 . 0.965 no C178 . H1782 . 0.971 no O179 . C180 . 1.325(16) yes C180 . C181 . 1.445(9) yes C180 . H1802 . 0.968 no C180 . H1801 . 0.967 no C181 . O182 . 1.316(17) yes C181 . H1811 . 0.930 no O182 . C183 . 1.443(17) yes C183 . C184 . 1.469(9) yes C183 . H1832 . 0.970 no C183 . H1831 . 0.974 no C184 . O185 . 1.312(19) yes C184 . H1841 . 0.950 no C184 . H1842 . 0.950 no O185 . C186 . 1.350(15) yes C186 . C187 . 1.394(16) yes C186 . C191 . 1.391(17) yes C187 . C188 . 1.417(16) yes C187 . H1871 . 0.927 no C188 . C189 . 1.376(15) yes C188 . H1881 . 0.931 no C189 . C190 . 1.345(15) yes C189 . O192 . 1.387(14) yes C190 . C191 . 1.358(17) yes C190 . H1901 . 0.931 no C191 . H1911 . 0.927 no O192 . C193 . 1.471(14) yes C193 . C194 . 1.45(2) yes C193 . H1932 . 0.971 no C193 . H1931 . 0.974 no C194 . N195 . 1.435(18) yes C194 . H1942 . 0.973 no C194 . H1941 . 0.972 no N195 . C196 . 1.324(19) yes N195 . H1951 . 0.866 no C196 . O197 . 1.264(17) yes C251 . H2511 . 0.962 no C251 . H2512 . 0.961 no C251 . H2513 . 0.960 no C252 . H2523 . 0.958 no C252 . H2522 . 0.961 no C252 . H2521 . 0.960 no C253 . H2531 . 0.950 no C253 . H2532 . 0.950 no C253 . H2533 . 0.950 no C300 . Cl303 . 1.68(2) yes C300 . Cl305 . 1.730(19) yes C300 . Cl307 . 1.67(2) yes C300 . H3001 . 0.981 no C301 . Cl302 . 1.793(9) yes C301 . Cl304 . 1.764(9) yes C301 . Cl306 . 1.788(8) yes C301 . H3011 . 0.981 no C308 . Cl309 . 1.73(2) yes C308 . Cl310 . 1.62(2) yes C308 . Cl311 . 1.90(2) yes C308 . H3081 . 0.985 no C312 . Cl313 . 1.770(11) yes C312 . Cl314 . 1.740(11) yes C312 . Cl315 . 1.735(11) yes C312 . H3121 . 0.992 no C316 . Cl317 . 1.77(3) yes C316 . Cl319 . 1.75(4) yes C316 . Cl321 . 1.73(3) yes C316 . H3161 . 0.985 no Cl318 . C328 . 1.80(6) yes Cl320 . C328 . 1.77(7) yes Cl322 . C328 . 1.70(6) yes C323 . Cl324 . 1.70(3) yes C323 . Cl325 . 1.66(4) yes C323 . Cl326 . 1.70(3) yes C323 . H3231 . 0.989 no Cl328 . C327 . 1.66(4) yes Cl329 . C327 . 1.77(3) yes Cl330 . C327 . 1.90(5) yes C327 . H3271 . 0.985 no C328 . H3281 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . Fe1 . C3 . 40.4(4) yes C2 . Fe1 . C4 . 68.1(4) yes C3 . Fe1 . C4 . 40.4(4) yes C2 . Fe1 . C5 . 68.1(4) yes C3 . Fe1 . C5 . 67.7(4) yes C4 . Fe1 . C5 . 40.2(4) yes C2 . Fe1 . C6 . 40.8(4) yes C3 . Fe1 . C6 . 68.3(4) yes C4 . Fe1 . C6 . 68.4(4) yes C5 . Fe1 . C6 . 40.8(4) yes C2 . Fe1 . C102 . 161.5(4) yes C3 . Fe1 . C102 . 125.2(4) yes C4 . Fe1 . C102 . 108.2(4) yes C5 . Fe1 . C102 . 121.6(4) yes C6 . Fe1 . C102 . 156.5(4) yes C2 . Fe1 . C103 . 157.1(4) yes C3 . Fe1 . C103 . 160.9(5) yes C4 . Fe1 . C103 . 124.3(5) yes C5 . Fe1 . C103 . 107.9(5) yes C6 . Fe1 . C103 . 121.3(4) yes C2 . Fe1 . C104 . 121.9(5) yes C3 . Fe1 . C104 . 157.9(5) yes C4 . Fe1 . C104 . 159.9(5) yes C5 . Fe1 . C104 . 123.6(5) yes C6 . Fe1 . C104 . 106.8(4) yes C2 . Fe1 . C105 . 107.5(4) yes C3 . Fe1 . C105 . 123.3(5) yes C4 . Fe1 . C105 . 159.4(4) yes C5 . Fe1 . C105 . 158.8(4) yes C6 . Fe1 . C105 . 122.3(4) yes C2 . Fe1 . C106 . 124.2(4) yes C3 . Fe1 . C106 . 108.3(4) yes C4 . Fe1 . C106 . 122.5(4) yes C5 . Fe1 . C106 . 157.7(4) yes C6 . Fe1 . C106 . 160.3(4) yes C102 . Fe1 . C103 . 39.9(4) yes C102 . Fe1 . C104 . 67.9(5) yes C103 . Fe1 . C104 . 40.1(5) yes C102 . Fe1 . C105 . 69.2(4) yes C103 . Fe1 . C105 . 67.6(5) yes C104 . Fe1 . C105 . 39.7(5) yes C102 . Fe1 . C106 . 41.3(4) yes C103 . Fe1 . C106 . 68.2(4) yes C104 . Fe1 . C106 . 68.6(4) yes C105 . Fe1 . C106 . 42.0(4) yes Fe1 . C2 . C3 . 69.5(5) yes Fe1 . C2 . C6 . 69.3(5) yes C3 . C2 . C6 . 107.8(9) yes Fe1 . C2 . H21 . 125.4 no C3 . C2 . H21 . 126.7 no C6 . C2 . H21 . 125.5 no C2 . C3 . Fe1 . 70.1(5) yes C2 . C3 . C4 . 108.9(9) yes Fe1 . C3 . C4 . 70.6(6) yes C2 . C3 . H31 . 125.4 no Fe1 . C3 . H31 . 125.4 no C4 . C3 . H31 . 125.7 no C3 . C4 . Fe1 . 69.0(6) yes C3 . C4 . C5 . 107.5(9) yes Fe1 . C4 . C5 . 69.7(6) yes C3 . C4 . H41 . 126.3 no Fe1 . C4 . H41 . 127.0 no C5 . C4 . H41 . 126.2 no C4 . C5 . Fe1 . 70.1(6) yes C4 . C5 . C6 . 108.4(9) yes Fe1 . C5 . C6 . 69.0(6) yes C4 . C5 . H51 . 125.4 no Fe1 . C5 . H51 . 127.4 no C6 . C5 . H51 . 126.2 no C5 . C6 . C2 . 107.3(8) yes C5 . C6 . Fe1 . 70.2(5) yes C2 . C6 . Fe1 . 69.9(5) yes C5 . C6 . C7 . 128.0(9) yes C2 . C6 . C7 . 124.6(9) yes Fe1 . C6 . C7 . 124.0(7) yes C6 . C7 . N8 . 111.6(7) yes C6 . C7 . H72 . 109.5 no N8 . C7 . H72 . 109.7 no C6 . C7 . H71 . 107.6 no N8 . C7 . H71 . 108.1 no H72 . C7 . H71 . 110.4 no C7 . N8 . C9 . 120.9(8) yes C7 . N8 . H81 . 120.2 no C9 . N8 . H81 . 118.3 no N8 . C9 . O10 . 124.4(9) yes N8 . C9 . C11 . 117.4(8) yes O10 . C9 . C11 . 118.2(9) yes C9 . C11 . C12 . 119.0(8) yes C9 . C11 . C16 . 123.4(8) yes C12 . C11 . C16 . 117.6(8) yes C11 . C12 . N13 . 122.9(8) yes C11 . C12 . H121 . 118.7 no N13 . C12 . H121 . 118.4 no C12 . N13 . C14 . 119.4(7) yes C12 . N13 . C17 . 120.3(7) yes C14 . N13 . C17 . 120.3(7) yes N13 . C14 . C15 . 121.5(8) yes N13 . C14 . H141 . 119.6 no C15 . C14 . H141 . 118.9 no C14 . C15 . C16 . 117.4(7) yes C14 . C15 . C18 . 116.8(7) yes C16 . C15 . C18 . 125.7(7) yes C15 . C16 . C11 . 121.1(8) yes C15 . C16 . H161 . 120.1 no C11 . C16 . H161 . 118.8 no N13 . C17 . H173 . 109.4 no N13 . C17 . H171 . 109.7 no H173 . C17 . H171 . 110.5 no N13 . C17 . H172 . 108.9 no H173 . C17 . H172 . 109.2 no H171 . C17 . H172 . 109.1 no C15 . C18 . O19 . 120.4(7) yes C15 . C18 . N20 . 115.9(7) yes O19 . C18 . N20 . 123.7(7) yes C18 . N20 . C21 . 127.3(7) yes C18 . N20 . H201 . 116.9 no C21 . N20 . H201 . 115.9 no N20 . C21 . C22 . 124.2(7) yes N20 . C21 . C26 . 117.3(7) yes C22 . C21 . C26 . 118.5(7) yes C21 . C22 . C23 . 120.7(7) yes C21 . C22 . H221 . 118.9 no C23 . C22 . H221 . 120.4 no C22 . C23 . C24 . 121.8(7) yes C22 . C23 . H231 . 119.3 no C24 . C23 . H231 . 118.9 no C23 . C24 . C25 . 118.0(7) yes C23 . C24 . C27 . 125.2(7) yes C25 . C24 . C27 . 116.6(7) yes C24 . C25 . C26 . 121.1(7) yes C24 . C25 . H251 . 119.4 no C26 . C25 . H251 . 119.5 no C21 . C26 . C25 . 119.9(7) yes C21 . C26 . H261 . 119.9 no C25 . C26 . H261 . 120.2 no C24 . C27 . C28 . 110.9(6) yes C24 . C27 . C34 . 103.5(6) yes C28 . C27 . C34 . 114.5(6) yes C24 . C27 . C44 . 113.3(6) yes C28 . C27 . C44 . 104.9(6) yes C34 . C27 . C44 . 110.0(6) yes C27 . C28 . C29 . 117.6(7) yes C27 . C28 . C33 . 124.5(7) yes C29 . C28 . C33 . 117.9(7) yes C28 . C29 . C30 . 120.7(8) yes C28 . C29 . H291 . 120.4 no C30 . C29 . H291 . 118.9 no C29 . C30 . C31 . 120.7(8) yes C29 . C30 . H301 . 119.6 no C31 . C30 . H301 . 119.7 no C30 . C31 . C32 . 119.2(8) yes C30 . C31 . H311 . 120.8 no C32 . C31 . H311 . 119.9 no C31 . C32 . C33 . 119.3(8) yes C31 . C32 . H321 . 120.7 no C33 . C32 . H321 . 119.9 no C28 . C33 . C32 . 122.1(8) yes C28 . C33 . H331 . 118.9 no C32 . C33 . H331 . 119.0 no C27 . C34 . C35 . 118.1(7) yes C27 . C34 . C39 . 123.3(7) yes C35 . C34 . C39 . 117.9(7) yes C34 . C35 . C36 . 119.9(8) yes C34 . C35 . H351 . 120.3 no C36 . C35 . H351 . 119.8 no C35 . C36 . C37 . 123.3(8) yes C35 . C36 . H361 . 118.1 no C37 . C36 . H361 . 118.6 no C36 . C37 . C38 . 114.6(8) yes C36 . C37 . C40 . 121.9(9) yes C38 . C37 . C40 . 123.5(9) yes C37 . C38 . C39 . 124.2(8) yes C37 . C38 . H381 . 119.0 no C39 . C38 . H381 . 116.7 no C38 . C39 . C34 . 120.0(8) yes C38 . C39 . H391 . 120.8 no C34 . C39 . H391 . 119.2 no C37 . C40 . C41 . 107.4(9) yes C37 . C40 . C42 . 111.3(9) yes C41 . C40 . C42 . 110.7(10) yes C37 . C40 . C43 . 111.2(9) yes C41 . C40 . C43 . 109.4(10) yes C42 . C40 . C43 . 106.8(10) yes C40 . C41 . H412 . 111.4 no C40 . C41 . H411 . 113.6 no H412 . C41 . H411 . 109.4 no C40 . C41 . H413 . 104.3 no H412 . C41 . H413 . 109.0 no H411 . C41 . H413 . 108.9 no C40 . C42 . H421 . 108.5 no C40 . C42 . H422 . 108.5 no H421 . C42 . H422 . 109.9 no C40 . C42 . H423 . 110.3 no H421 . C42 . H423 . 109.7 no H422 . C42 . H423 . 109.9 no C40 . C43 . H433 . 107.4 no C40 . C43 . H431 . 110.8 no H433 . C43 . H431 . 109.8 no C40 . C43 . H432 . 108.8 no H433 . C43 . H432 . 109.7 no H431 . C43 . H432 . 110.2 no C27 . C44 . C45 . 123.4(7) yes C27 . C44 . C49 . 120.6(7) yes C45 . C44 . C49 . 115.7(7) yes C44 . C45 . C46 . 121.5(7) yes C44 . C45 . H451 . 120.0 no C46 . C45 . H451 . 118.4 no C45 . C46 . C47 . 121.6(8) yes C45 . C46 . H461 . 119.2 no C47 . C46 . H461 . 119.2 no C46 . C47 . C48 . 116.9(8) yes C46 . C47 . C50 . 119.7(8) yes C48 . C47 . C50 . 123.4(8) yes C47 . C48 . C49 . 121.8(8) yes C47 . C48 . H481 . 118.3 no C49 . C48 . H481 . 119.8 no C44 . C49 . C48 . 122.2(8) yes C44 . C49 . H491 . 119.4 no C48 . C49 . H491 . 118.3 no C47 . C50 . C51 . 109.6(8) yes C47 . C50 . C52 . 112.0(8) yes C51 . C50 . C52 . 107.2(9) yes C47 . C50 . C53 . 109.1(8) yes C51 . C50 . C53 . 109.5(9) yes C52 . C50 . C53 . 109.4(10) yes C50 . C51 . H513 . 109.7 no C50 . C51 . H511 . 109.1 no H513 . C51 . H511 . 110.0 no C50 . C51 . H512 . 108.1 no H513 . C51 . H512 . 110.3 no H511 . C51 . H512 . 109.6 no C50 . C52 . H523 . 107.8 no C50 . C52 . H521 . 111.7 no H523 . C52 . H521 . 108.9 no C50 . C52 . H522 . 109.7 no H523 . C52 . H522 . 109.0 no H521 . C52 . H522 . 109.7 no C50 . C53 . H532 . 108.6 no C50 . C53 . H533 . 111.0 no H532 . C53 . H533 . 109.3 no C50 . C53 . H531 . 109.6 no H532 . C53 . H531 . 108.6 no H533 . C53 . H531 . 109.7 no C56 . C55 . C60 . 121.5(12) yes C56 . C55 . H551 . 119.1 no C60 . C55 . H551 . 119.4 no C55 . C56 . C57 . 120.3(14) yes C55 . C56 . C96 . 122.0(11) yes C57 . C56 . C96 . 117.6(13) yes C56 . C57 . C58 . 119.1(15) yes C56 . C57 . H571 . 120.6 no C58 . C57 . H571 . 120.2 no C57 . C58 . C59 . 119.2(15) yes C57 . C58 . H581 . 120.6 no C59 . C58 . H581 . 120.2 no C58 . C59 . C60 . 120.8(15) yes C58 . C59 . H591 . 119.2 no C60 . C59 . H591 . 120.0 no C55 . C60 . C59 . 119.0(14) yes C55 . C60 . C61 . 124.5(11) yes C59 . C60 . C61 . 116.3(13) yes C60 . C61 . O62 . 121.9(12) yes C60 . C61 . N63 . 115.9(11) yes O62 . C61 . N63 . 122.1(13) yes C61 . N63 . C64 . 117.9(10) yes C61 . N63 . H631 . 120.3 no C64 . N63 . H631 . 121.7 no N63 . C64 . C65 . 110.6(10) yes N63 . C64 . H641 . 108.9 no C65 . C64 . H641 . 109.9 no N63 . C64 . H642 . 108.6 no C65 . C64 . H642 . 109.4 no H641 . C64 . H642 . 109.5 no C64 . C65 . O66 . 108.7(10) yes C64 . C65 . H652 . 110.3 no O66 . C65 . H652 . 110.7 no C64 . C65 . H651 . 108.4 no O66 . C65 . H651 . 109.3 no H652 . C65 . H651 . 109.5 no C65 . O66 . C67 . 115.5(8) yes O66 . C67 . C68 . 125.1(9) yes O66 . C67 . C72 . 115.0(9) yes C68 . C67 . C72 . 119.9(10) yes C67 . C68 . C69 . 121.4(10) yes C67 . C68 . H681 . 119.3 no C69 . C68 . H681 . 119.3 no C68 . C69 . C70 . 118.4(10) yes C68 . C69 . H691 . 122.0 no C70 . C69 . H691 . 119.6 no C69 . C70 . C71 . 120.6(10) yes C69 . C70 . O73 . 124.2(10) yes C71 . C70 . O73 . 115.1(9) yes C70 . C71 . C72 . 120.4(9) yes C70 . C71 . H711 . 120.3 no C72 . C71 . H711 . 119.3 no C67 . C72 . C71 . 119.2(10) yes C67 . C72 . H721 . 120.1 no C71 . C72 . H721 . 120.7 no C70 . O73 . C74 . 117.9(8) yes O73 . C74 . C75 . 108.6(11) yes O73 . C74 . H741 . 111.5 no C75 . C74 . H741 . 110.3 no O73 . C74 . H742 . 108.1 no C75 . C74 . H742 . 108.0 no H741 . C74 . H742 . 110.1 no C74 . C75 . O76 . 110.3(11) yes C74 . C75 . H752 . 111.7 no O76 . C75 . H752 . 109.2 no C74 . C75 . H751 . 109.0 no O76 . C75 . H751 . 106.4 no H752 . C75 . H751 . 110.1 no C75 . O76 . C77 . 119.1(10) yes O76 . C77 . C78 . 116.5(13) yes O76 . C77 . H771 . 108.0 no C78 . C77 . H771 . 108.4 no O76 . C77 . H772 . 106.5 no C78 . C77 . H772 . 107.8 no H771 . C77 . H772 . 109.5 no C77 . C78 . O79 . 115.0(13) yes C77 . C78 . H782 . 108.6 no O79 . C78 . H782 . 109.7 no C77 . C78 . H781 . 106.7 no O79 . C78 . H781 . 107.3 no H782 . C78 . H781 . 109.4 no C78 . O79 . C80 . 114.2(11) yes O79 . C80 . C81 . 108.8(13) yes O79 . C80 . H801 . 109.6 no C81 . C80 . H801 . 110.4 no O79 . C80 . H802 . 109.1 no C81 . C80 . H802 . 109.5 no H801 . C80 . H802 . 109.4 no C80 . C81 . O82 . 111.2(12) yes C80 . C81 . H812 . 107.5 no O82 . C81 . H812 . 107.2 no C80 . C81 . H811 . 109.8 no O82 . C81 . H811 . 111.0 no H812 . C81 . H811 . 110.0 no C81 . O82 . C83 . 109.7(9) yes O82 . C83 . C84 . 112.1(11) yes O82 . C83 . H831 . 109.5 no C84 . C83 . H831 . 109.0 no O82 . C83 . H832 . 112.3 no C84 . C83 . H832 . 104.2 no H831 . C83 . H832 . 109.5 no C83 . C84 . O85 . 123.7(20) yes C83 . C84 . H841 . 124.6 no O85 . C84 . H841 . 109.0 no C84 . O85 . C86 . 133.9(17) yes O85 . C86 . C87 . 125(2) yes O85 . C86 . C91 . 119(2) yes C87 . C86 . C91 . 115.7(17) yes C86 . C87 . C88 . 121.0(17) yes C86 . C87 . H871 . 118.2 no C88 . C87 . H871 . 120.8 no C87 . C88 . C89 . 123.0(14) yes C87 . C88 . H881 . 120.0 no C89 . C88 . H881 . 117.0 no C88 . C89 . C90 . 116.3(12) yes C88 . C89 . O92 . 118.5(10) yes C90 . C89 . O92 . 125.2(11) yes C89 . C90 . C91 . 118.7(14) yes C89 . C90 . H901 . 119.9 no C91 . C90 . H901 . 121.4 no C90 . C91 . C86 . 125.3(16) yes C90 . C91 . H911 . 117.7 no C86 . C91 . H911 . 117.0 no C89 . O92 . C93 . 118.1(9) yes O92 . C93 . C94 . 108.0(9) yes O92 . C93 . H931 . 109.0 no C94 . C93 . H931 . 109.0 no O92 . C93 . H932 . 110.6 no C94 . C93 . H932 . 110.8 no H931 . C93 . H932 . 109.3 no C93 . C94 . N95 . 111.7(10) yes C93 . C94 . H942 . 109.3 no N95 . C94 . H942 . 108.7 no C93 . C94 . H941 . 109.3 no N95 . C94 . H941 . 108.8 no H942 . C94 . H941 . 108.9 no C94 . N95 . C96 . 123.1(11) yes C94 . N95 . H951 . 118.4 no C96 . N95 . H951 . 118.3 no C56 . C96 . N95 . 120.1(11) yes C56 . C96 . O97 . 121.7(12) yes N95 . C96 . O97 . 118.0(13) yes Fe1 . C102 . C103 . 70.8(6) yes Fe1 . C102 . C106 . 68.9(5) yes C103 . C102 . C106 . 108.0(10) yes Fe1 . C102 . H1021 . 125.2 no C103 . C102 . H1021 . 126.5 no C106 . C102 . H1021 . 125.4 no C102 . C103 . Fe1 . 69.3(6) yes C102 . C103 . C104 . 108.4(10) yes Fe1 . C103 . C104 . 68.8(6) yes C102 . C103 . H1031 . 125.4 no Fe1 . C103 . H1031 . 126.2 no C104 . C103 . H1031 . 126.3 no C103 . C104 . Fe1 . 71.1(7) yes C103 . C104 . C105 . 109.8(10) yes Fe1 . C104 . C105 . 70.0(6) yes C103 . C104 . H1041 . 124.4 no Fe1 . C104 . H1041 . 124.2 no C105 . C104 . H1041 . 125.8 no C104 . C105 . Fe1 . 70.3(7) yes C104 . C105 . C106 . 107.7(10) yes Fe1 . C105 . C106 . 69.1(6) yes C104 . C105 . H1051 . 126.4 no Fe1 . C105 . H1051 . 127.0 no C106 . C105 . H1051 . 125.9 no C105 . C106 . C102 . 106.2(9) yes C105 . C106 . Fe1 . 68.9(5) yes C102 . C106 . Fe1 . 69.8(5) yes C105 . C106 . C107 . 131.2(10) yes C102 . C106 . C107 . 122.5(9) yes Fe1 . C106 . C107 . 122.7(6) yes C106 . C107 . N108 . 112.0(7) yes C106 . C107 . H1071 . 109.5 no N108 . C107 . H1071 . 109.9 no C106 . C107 . H1072 . 107.8 no N108 . C107 . H1072 . 108.0 no H1071 . C107 . H1072 . 109.6 no C107 . N108 . C109 . 122.0(8) yes C107 . N108 . H1081 . 118.7 no C109 . N108 . H1081 . 119.3 no N108 . C109 . O110 . 125.9(9) yes N108 . C109 . C111 . 113.6(8) yes O110 . C109 . C111 . 120.4(9) yes C109 . C111 . C112 . 118.6(7) yes C109 . C111 . C116 . 123.6(8) yes C112 . C111 . C116 . 117.7(8) yes C111 . C112 . N113 . 122.3(8) yes C111 . C112 . H1121 . 118.1 no N113 . C112 . H1121 . 119.6 no C112 . N113 . C114 . 119.6(7) yes C112 . N113 . C117 . 119.7(7) yes C114 . N113 . C117 . 120.7(7) yes N113 . C114 . C115 . 121.9(8) yes N113 . C114 . H1141 . 118.6 no C115 . C114 . H1141 . 119.5 no C114 . C115 . C116 . 118.6(7) yes C114 . C115 . C118 . 119.5(7) yes C116 . C115 . C118 . 121.8(7) yes C111 . C116 . C115 . 119.9(8) yes C111 . C116 . H1161 . 120.7 no C115 . C116 . H1161 . 119.4 no N113 . C117 . H1173 . 110.1 no N113 . C117 . H1172 . 109.5 no H1173 . C117 . H1172 . 109.5 no N113 . C117 . H1171 . 109.2 no H1173 . C117 . H1171 . 109.3 no H1172 . C117 . H1171 . 109.1 no C115 . C118 . O119 . 119.4(7) yes C115 . C118 . N120 . 116.0(7) yes O119 . C118 . N120 . 124.6(7) yes C118 . N120 . C121 . 128.2(7) yes C118 . N120 . H1201 . 115.7 no C121 . N120 . H1201 . 116.0 no N120 . C121 . C122 . 123.7(7) yes N120 . C121 . C126 . 116.5(7) yes C122 . C121 . C126 . 119.8(7) yes C121 . C122 . C123 . 119.9(8) yes C121 . C122 . H1221 . 119.8 no C123 . C122 . H1221 . 120.4 no C122 . C123 . C124 . 121.5(8) yes C122 . C123 . H1231 . 119.9 no C124 . C123 . H1231 . 118.6 no C123 . C124 . C125 . 117.6(7) yes C123 . C124 . C127 . 123.1(7) yes C125 . C124 . C127 . 119.0(7) yes C124 . C125 . C126 . 121.8(8) yes C124 . C125 . H1251 . 119.5 no C126 . C125 . H1251 . 118.7 no C121 . C126 . C125 . 119.4(8) yes C121 . C126 . H1261 . 120.1 no C125 . C126 . H1261 . 120.5 no C124 . C127 . C128 . 112.5(6) yes C124 . C127 . C134 . 103.3(6) yes C128 . C127 . C134 . 113.0(6) yes C124 . C127 . C144 . 112.6(6) yes C128 . C127 . C144 . 102.7(6) yes C134 . C127 . C144 . 113.1(6) yes C127 . C128 . C129 . 118.8(7) yes C127 . C128 . C133 . 122.3(8) yes C129 . C128 . C133 . 118.6(8) yes C128 . C129 . C130 . 121.6(8) yes C128 . C129 . H1291 . 118.8 no C130 . C129 . H1291 . 119.6 no C129 . C130 . C131 . 118.7(9) yes C129 . C130 . H1301 . 119.7 no C131 . C130 . H1301 . 121.5 no C130 . C131 . C132 . 119.1(9) yes C130 . C131 . H1311 . 120.5 no C132 . C131 . H1311 . 120.4 no C131 . C132 . C133 . 120.2(9) yes C131 . C132 . H1321 . 119.9 no C133 . C132 . H1321 . 119.9 no C128 . C133 . C132 . 121.8(9) yes C128 . C133 . H1331 . 118.8 no C132 . C133 . H1331 . 119.4 no C127 . C134 . C135 . 120.5(7) yes C127 . C134 . C139 . 124.5(7) yes C135 . C134 . C139 . 114.7(7) yes C134 . C135 . C136 . 122.5(8) yes C134 . C135 . H1351 . 117.9 no C136 . C135 . H1351 . 119.6 no C135 . C136 . C137 . 121.2(8) yes C135 . C136 . H1361 . 118.8 no C137 . C136 . H1361 . 120.0 no C136 . C137 . C138 . 116.8(8) yes C136 . C137 . C140 . 122.9(8) yes C138 . C137 . C140 . 120.3(9) yes C137 . C138 . C139 . 122.2(9) yes C137 . C138 . H1381 . 118.8 no C139 . C138 . H1381 . 119.0 no C138 . C139 . C134 . 122.5(8) yes C138 . C139 . H1391 . 118.9 no C134 . C139 . H1391 . 118.6 no C137 . C140 . C141 . 111.3(8) yes C137 . C140 . C142 . 109.0(8) yes C141 . C140 . C142 . 107.2(10) yes C137 . C140 . C143 . 111.7(8) yes C141 . C140 . C143 . 105.0(9) yes C142 . C140 . C143 . 112.4(9) yes C140 . C141 . H1412 . 108.9 no C140 . C141 . H1413 . 109.9 no H1412 . C141 . H1413 . 109.4 no C140 . C141 . H1411 . 109.4 no H1412 . C141 . H1411 . 109.8 no H1413 . C141 . H1411 . 109.6 no C140 . C142 . H1422 . 109.2 no C140 . C142 . H1421 . 109.6 no H1422 . C142 . H1421 . 109.7 no C140 . C142 . H1423 . 107.6 no H1422 . C142 . H1423 . 110.1 no H1421 . C142 . H1423 . 110.6 no C140 . C143 . H1431 . 109.3 no C140 . C143 . H1433 . 108.7 no H1431 . C143 . H1433 . 109.4 no C140 . C143 . H1432 . 110.1 no H1431 . C143 . H1432 . 109.9 no H1433 . C143 . H1432 . 109.5 no C127 . C144 . C145 . 123.5(7) yes C127 . C144 . C149 . 119.8(7) yes C145 . C144 . C149 . 116.5(7) yes C144 . C145 . C146 . 121.5(8) yes C144 . C145 . H1451 . 120.4 no C146 . C145 . H1451 . 118.1 no C145 . C146 . C147 . 121.9(8) yes C145 . C146 . H1461 . 118.6 no C147 . C146 . H1461 . 119.5 no C146 . C147 . C148 . 116.5(8) yes C146 . C147 . C150 . 122.3(8) yes C148 . C147 . C150 . 121.2(8) yes C147 . C148 . C149 . 120.9(9) yes C147 . C148 . H1481 . 119.7 no C149 . C148 . H1481 . 119.4 no C148 . C149 . C144 . 122.5(8) yes C148 . C149 . H1491 . 118.4 no C144 . C149 . H1491 . 119.0 no C147 . C150 . C251 . 105.6(11) yes C147 . C150 . C252 . 114.1(18) yes C251 . C150 . C252 . 103(2) yes C147 . C150 . C253 . 113.9(14) yes C251 . C150 . C253 . 103.5(20) yes C252 . C150 . C253 . 115(2) yes C150 . C151 . H1511 . 108.6 no C150 . C151 . H1512 . 109.0 no H1511 . C151 . H1512 . 109.7 no C150 . C151 . H1513 . 110.4 no H1511 . C151 . H1513 . 109.8 no H1512 . C151 . H1513 . 109.3 no C150 . C152 . H1522 . 109.8 no C150 . C152 . H1523 . 111.1 no H1522 . C152 . H1523 . 109.4 no C150 . C152 . H1521 . 106.9 no H1522 . C152 . H1521 . 109.8 no H1523 . C152 . H1521 . 109.8 no C150 . C153 . H1533 . 109.5 no C150 . C153 . H1532 . 110.6 no H1533 . C153 . H1532 . 109.5 no C150 . C153 . H1531 . 107.9 no H1533 . C153 . H1531 . 109.5 no H1532 . C153 . H1531 . 109.8 no C156 . C155 . C160 . 121.1(14) yes C156 . C155 . H1551 . 119.5 no C160 . C155 . H1551 . 119.4 no C155 . C156 . C157 . 118.2(16) yes C155 . C156 . C196 . 123.5(15) yes C157 . C156 . C196 . 118.3(15) yes C156 . C157 . C158 . 115.8(18) yes C156 . C157 . H1571 . 125.1 no C158 . C157 . H1571 . 119.1 no C157 . C158 . C159 . 128.5(20) yes C157 . C158 . H1581 . 117.9 no C159 . C158 . H1581 . 113.6 no C158 . C159 . C160 . 114.2(16) yes C158 . C159 . H1591 . 124.7 no C160 . C159 . H1591 . 121.2 no C159 . C160 . C155 . 122.0(15) yes C159 . C160 . C161 . 118.4(13) yes C155 . C160 . C161 . 119.4(12) yes C160 . C161 . O162 . 120.7(12) yes C160 . C161 . N163 . 119.5(11) yes O162 . C161 . N163 . 119.8(13) yes C161 . N163 . C164 . 122.7(11) yes C161 . N163 . H1631 . 119.3 no C164 . N163 . H1631 . 117.9 no N163 . C164 . C165 . 112.7(10) yes N163 . C164 . H1641 . 109.1 no C165 . C164 . H1641 . 109.1 no N163 . C164 . H1642 . 108.3 no C165 . C164 . H1642 . 108.2 no H1641 . C164 . H1642 . 109.5 no C164 . C165 . O166 . 106.8(11) yes C164 . C165 . H1651 . 111.1 no O166 . C165 . H1651 . 110.8 no C164 . C165 . H1652 . 109.2 no O166 . C165 . H1652 . 109.5 no H1651 . C165 . H1652 . 109.4 no C165 . O166 . C167 . 115.7(9) yes O166 . C167 . C168 . 125.3(10) yes O166 . C167 . C172 . 112.9(10) yes C168 . C167 . C172 . 121.8(11) yes C167 . C168 . C169 . 119.9(10) yes C167 . C168 . H1681 . 121.0 no C169 . C168 . H1681 . 119.2 no C168 . C169 . C170 . 120.3(10) yes C168 . C169 . H1691 . 121.5 no C170 . C169 . H1691 . 118.2 no C169 . C170 . C171 . 119.1(10) yes C169 . C170 . O173 . 125.0(10) yes C171 . C170 . O173 . 115.9(9) yes C170 . C171 . C172 . 120.3(10) yes C170 . C171 . H1711 . 119.3 no C172 . C171 . H1711 . 120.4 no C167 . C172 . C171 . 118.5(10) yes C167 . C172 . H1721 . 120.6 no C171 . C172 . H1721 . 120.9 no C170 . O173 . C174 . 116.4(8) yes O173 . C174 . C175 . 109.1(11) yes O173 . C174 . H1741 . 108.8 no C175 . C174 . H1741 . 109.4 no O173 . C174 . H1742 . 109.7 no C175 . C174 . H1742 . 110.0 no H1741 . C174 . H1742 . 109.9 no C174 . C175 . O176 . 110.5(11) yes C174 . C175 . H1751 . 109.3 no O176 . C175 . H1751 . 109.3 no C174 . C175 . H1752 . 109.8 no O176 . C175 . H1752 . 108.8 no H1751 . C175 . H1752 . 109.1 no C175 . O176 . C177 . 113.4(9) yes O176 . C177 . C178 . 114.5(12) yes O176 . C177 . H1771 . 108.3 no C178 . C177 . H1771 . 108.3 no O176 . C177 . H1772 . 108.1 no C178 . C177 . H1772 . 108.0 no H1771 . C177 . H1772 . 109.5 no C177 . C178 . O179 . 118.4(13) yes C177 . C178 . H1781 . 108.5 no O179 . C178 . H1781 . 107.8 no C177 . C178 . H1782 . 104.9 no O179 . C178 . H1782 . 105.8 no H1781 . C178 . H1782 . 111.3 no C178 . O179 . C180 . 119.3(11) yes O179 . C180 . C181 . 118.1(13) yes O179 . C180 . H1802 . 108.2 no C181 . C180 . H1802 . 106.5 no O179 . C180 . H1801 . 106.5 no C181 . C180 . H1801 . 107.5 no H1802 . C180 . H1801 . 110.0 no C180 . C181 . O182 . 119.5(15) yes C180 . C181 . H1811 . 120.3 no O182 . C181 . H1811 . 120.0 no C181 . O182 . C183 . 117.2(12) yes O182 . C183 . C184 . 113.7(13) yes O182 . C183 . H1832 . 107.4 no C184 . C183 . H1832 . 107.7 no O182 . C183 . H1831 . 109.1 no C184 . C183 . H1831 . 109.2 no H1832 . C183 . H1831 . 109.7 no C183 . C184 . O185 . 117.9(17) yes C183 . C184 . H1841 . 106.9 no O185 . C184 . H1841 . 107.2 no C183 . C184 . H1842 . 107.3 no O185 . C184 . H1842 . 107.8 no H1841 . C184 . H1842 . 109.5 no C184 . O185 . C186 . 124.8(13) yes O185 . C186 . C187 . 125.3(13) yes O185 . C186 . C191 . 117.0(13) yes C187 . C186 . C191 . 117.6(13) yes C186 . C187 . C188 . 118.1(12) yes C186 . C187 . H1871 . 119.6 no C188 . C187 . H1871 . 122.3 no C187 . C188 . C189 . 120.1(11) yes C187 . C188 . H1881 . 119.4 no C189 . C188 . H1881 . 120.4 no C188 . C189 . C190 . 122.1(13) yes C188 . C189 . O192 . 115.8(10) yes C190 . C189 . O192 . 122.1(11) yes C189 . C190 . C191 . 117.6(12) yes C189 . C190 . H1901 . 121.2 no C191 . C190 . H1901 . 121.1 no C186 . C191 . C190 . 124.3(13) yes C186 . C191 . H1911 . 117.4 no C190 . C191 . H1911 . 118.4 no C189 . O192 . C193 . 117.4(10) yes O192 . C193 . C194 . 110.1(12) yes O192 . C193 . H1932 . 110.1 no C194 . C193 . H1932 . 109.2 no O192 . C193 . H1931 . 109.6 no C194 . C193 . H1931 . 109.2 no H1932 . C193 . H1931 . 108.7 no C193 . C194 . N195 . 111.3(11) yes C193 . C194 . H1942 . 110.8 no N195 . C194 . H1942 . 111.7 no C193 . C194 . H1941 . 107.0 no N195 . C194 . H1941 . 106.2 no H1942 . C194 . H1941 . 109.7 no C194 . N195 . C196 . 118.8(14) yes C194 . N195 . H1951 . 120.3 no C196 . N195 . H1951 . 120.9 no C156 . C196 . N195 . 117.7(13) yes C156 . C196 . O197 . 119.9(18) yes N195 . C196 . O197 . 122.3(18) yes C150 . C251 . H2511 . 107.5 no C150 . C251 . H2512 . 109.4 no H2511 . C251 . H2512 . 109.7 no C150 . C251 . H2513 . 110.9 no H2511 . C251 . H2513 . 109.5 no H2512 . C251 . H2513 . 109.7 no C150 . C252 . H2523 . 111.0 no C150 . C252 . H2522 . 106.8 no H2523 . C252 . H2522 . 109.5 no C150 . C252 . H2521 . 110.7 no H2523 . C252 . H2521 . 109.4 no H2522 . C252 . H2521 . 109.4 no C150 . C253 . H2531 . 106.9 no C150 . C253 . H2532 . 110.0 no H2531 . C253 . H2532 . 109.5 no C150 . C253 . H2533 . 111.5 no H2531 . C253 . H2533 . 109.5 no H2532 . C253 . H2533 . 109.5 no Cl303 . C300 . Cl305 . 111.8(10) yes Cl303 . C300 . Cl307 . 114.8(14) yes Cl305 . C300 . Cl307 . 112.3(13) yes Cl303 . C300 . H3001 . 106.4 no Cl305 . C300 . H3001 . 104.9 no Cl307 . C300 . H3001 . 105.7 no Cl302 . C301 . Cl304 . 105.2(5) yes Cl302 . C301 . Cl306 . 104.3(5) yes Cl304 . C301 . Cl306 . 105.5(5) yes Cl302 . C301 . H3011 . 112.9 no Cl304 . C301 . H3011 . 113.9 no Cl306 . C301 . H3011 . 114.1 no Cl309 . C308 . Cl310 . 110.7(17) yes Cl309 . C308 . Cl311 . 112.2(9) yes Cl310 . C308 . Cl311 . 101.5(12) yes Cl309 . C308 . H3081 . 110.4 no Cl310 . C308 . H3081 . 112.9 no Cl311 . C308 . H3081 . 108.8 no Cl313 . C312 . Cl314 . 108.7(6) yes Cl313 . C312 . Cl315 . 110.3(5) yes Cl314 . C312 . Cl315 . 111.3(6) yes Cl313 . C312 . H3121 . 109.7 no Cl314 . C312 . H3121 . 109.2 no Cl315 . C312 . H3121 . 107.6 no Cl317 . C316 . Cl319 . 108.6(17) yes Cl317 . C316 . Cl321 . 113.8(15) yes Cl319 . C316 . Cl321 . 110.2(18) yes Cl317 . C316 . H3161 . 108.4 no Cl319 . C316 . H3161 . 107.3 no Cl321 . C316 . H3161 . 108.4 no Cl324 . C323 . Cl325 . 114(3) yes Cl324 . C323 . Cl326 . 110.8(15) yes Cl325 . C323 . Cl326 . 111.2(18) yes Cl324 . C323 . H3231 . 105.2 no Cl325 . C323 . H3231 . 106.9 no Cl326 . C323 . H3231 . 109.0 no Cl330 . C327 . Cl329 . 110(3) yes Cl330 . C327 . Cl328 . 103(2) yes Cl329 . C327 . Cl328 . 110(2) yes Cl330 . C327 . H3271 . 110.5 no Cl329 . C327 . H3271 . 108.7 no Cl328 . C327 . H3271 . 114.8 no Cl318 . C328 . Cl320 . 111(4) yes Cl318 . C328 . Cl322 . 100(4) yes Cl320 . C328 . Cl322 . 111(4) yes Cl318 . C328 . H3281 . 111.5 no Cl320 . C328 . H3281 . 111.4 no Cl322 . C328 . H3281 . 110.9 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C17 . H173 . O76 . 168 0.96 2.41 3.348(18) yes C17 . H171 . O82 . 126 0.95 2.57 3.224(18) yes C33 . H331 . C35 . 121 0.93 2.54 3.114(18) yes C64 . H642 . O10 2_655 149 0.98 2.49 3.367(18) yes C83 . H831 . O197 2_755 153 0.97 2.30 3.202(18) yes C117 . H1173 . O176 . 158 0.96 2.52 3.436(18) yes C117 . H1173 . O179 . 132 0.96 2.53 3.255(18) yes C308 . H3081 . O197 . 160 0.98 1.91 2.851(18) yes C312 . H3121 . O19 2_655 170 0.99 2.27 3.255(18) yes C323 . H3231 . O119 . 149 0.99 2.21 3.105(18) yes C327 . H3231 . O119 . 142 0.97 2.21 3.033(18) yes C323 . H3271 . O119 . 166 1.06 2.06 3.105(18) yes C327 . H3271 . O119 . 167 0.99 2.06 3.033(18) yes C316 . H3161 . O119 . 155 0.99 2.44 3.361(18) yes C328 . H3161 . O119 . 152 0.78 2.44 3.148(18) yes C316 . H3281 . O119 . 162 1.18 2.22 3.361(18) yes C328 . H3281 . O119 . 164 0.95 2.22 3.148(18) yes