#------------------------------------------------------------------------------ #$Date: 2021-10-07 02:12:10 +0300 (Thu, 07 Oct 2021) $ #$Revision: 269806 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708520.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7708520 loop_ _publ_author_name 'Casper, Larissa Alina' 'Ebel, Viktoria' 'Linseis, Michael' 'Winter, Rainer' _publ_section_title ; Five Shades of Green: Substituent Influence on the (Spectro-) Electrochemical Properties of Diferrocenylphenyl Methylium Dyes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03009D _journal_year 2021 _chemical_formula_moiety 'C28 H25 Fe2 O, 2(C24 H10.5 B F18 O)' _chemical_formula_sum 'C76 H46 B2 F36 Fe2 O3' _chemical_formula_weight 1824.45 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2021-06-16 _audit_creation_method ; Olex2 1.2-alpha (compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532) ; _audit_update_record ; 2021-07-09 deposited with the CCDC. 2021-10-06 downloaded from the CCDC. ; _cell_angle_alpha 95.572(3) _cell_angle_beta 99.689(3) _cell_angle_gamma 101.636(3) _cell_formula_units_Z 2 _cell_length_a 12.8380(4) _cell_length_b 15.1737(5) _cell_length_c 23.1393(8) _cell_measurement_reflns_used 37930 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.19 _cell_measurement_theta_min 1.80 _cell_volume 4311.7(3) _computing_cell_refinement ; X-Area Recipe 1.33.0.0 (STOE, 2015) ; _computing_data_collection ; X-Area WinXpose 2.0.22.0 (STOE, 2016) ; _computing_data_reduction ; X-Area Integrate 1.74.2.0 (STOE, 2018) X-Area LANA 1.75.3.0 (STOE, 2018) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.0 _diffrn_detector_area_resol_mean 6.67 _diffrn_detector_type 'STOE Imaging Plate' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_details ; 478 frames, detector distance = 80 mm ; _diffrn_measurement_device '2-circle diffractometer' _diffrn_measurement_device_type 'STOE IPDS 2T' _diffrn_measurement_method 'rotation method, \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0452 _diffrn_reflns_av_unetI/netI 0.0619 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 41329 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.850 _diffrn_reflns_theta_min 2.027 _exptl_absorpt_coefficient_mu 0.457 _exptl_absorpt_correction_T_max 0.9427 _exptl_absorpt_correction_T_min 0.2308 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(\m~2~-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. ; _exptl_crystal_colour green _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.405 _exptl_crystal_density_method 'not measured' _exptl_crystal_description fragment _exptl_crystal_F_000 1824 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.123 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.608 _refine_diff_density_min -0.537 _refine_diff_density_rms 0.076 _refine_ls_extinction_coef 0.0049(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2017/1 (Sheldrick 2017)' _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1285 _refine_ls_number_reflns 18527 _refine_ls_number_restraints 212 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.1164 _refine_ls_R_factor_gt 0.0619 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1028P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1592 _refine_ls_wR_factor_ref 0.1883 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10044 _reflns_number_total 18527 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03009d2.cif _cod_data_source_block lc45 _cod_database_code 7708520 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.956 _shelx_estimated_absorpt_t_min 0.935 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances F6-C36 \\sim F6A-C36A with sigma of 0.02 F1-C35 \\sim F1A-C35A with sigma of 0.02 C29-C30 \\sim C29-C30A with sigma of 0.02 C29-C34 \\sim C29-C34A with sigma of 0.02 C29-B1 \\sim C29-B1 with sigma of 0.02 C30-C31 \\sim C30A-C31A with sigma of 0.02 C34-C33 \\sim C34A-C33A with sigma of 0.02 C31-C32 \\sim C31A-C32A with sigma of 0.02 C31-C35 \\sim C31A-C35A with sigma of 0.02 C32-C33 \\sim C32A-C33A with sigma of 0.02 C33-C36 \\sim C33A-C36A with sigma of 0.02 C35-F2 \\sim C35A-F2A with sigma of 0.02 C35-F3 \\sim C35A-F3A with sigma of 0.02 F5-C36 \\sim F5A-C36A with sigma of 0.02 C36-F4 \\sim C36A-F4A with sigma of 0.02 F6-C33 \\sim F6A-C33A with sigma of 0.04 F6-F5 \\sim F6A-F5A with sigma of 0.04 F6-F4 \\sim F6A-F4A with sigma of 0.04 F1-C31 \\sim F1A-C31A with sigma of 0.04 F1-F2 \\sim F1A-F2A with sigma of 0.04 F1-F3 \\sim F1A-F3A with sigma of 0.04 C29-C31 \\sim C29-C31A with sigma of 0.04 C29-C33 \\sim C29-C33A with sigma of 0.04 C30-C34 \\sim C30A-C34A with sigma of 0.04 C30-C32 \\sim C30A-C32A with sigma of 0.04 C30-C35 \\sim C30A-C35A with sigma of 0.04 C30-B1 \\sim C30A-B1 with sigma of 0.04 C34-C32 \\sim C34A-C32A with sigma of 0.04 C34-B1 \\sim C34A-B1 with sigma of 0.04 C34-C36 \\sim C34A-C36A with sigma of 0.04 C31-C33 \\sim C31A-C33A with sigma of 0.04 C31-F2 \\sim C31A-F2A with sigma of 0.04 C31-F3 \\sim C31A-F3A with sigma of 0.04 C32-C35 \\sim C32A-C35A with sigma of 0.04 C32-C36 \\sim C32A-C36A with sigma of 0.04 C33-F5 \\sim C33A-F5A with sigma of 0.04 C33-F4 \\sim C33A-F4A with sigma of 0.04 F5-F4 \\sim F5A-F4A with sigma of 0.04 F2-F3 \\sim F2A-F3A with sigma of 0.04 F21-C59 \\sim F21A-C59 with sigma of 0.02 F20-C59 \\sim F20A-C59 with sigma of 0.02 F19-C59 \\sim F19A-C59 with sigma of 0.02 F22-C60 \\sim F22A-C60 with sigma of 0.02 F24-C60 \\sim F24A-C60 with sigma of 0.02 F23-C60 \\sim F23A-C60 with sigma of 0.02 F9-C52 \\sim F7A-C52 with sigma of 0.02 C52-F7 \\sim C52-F8A with sigma of 0.02 C52-F8 \\sim C52-F9A with sigma of 0.02 3. Rigid body (RIGU) restrains C29, C30, C31, C32, C33, C34 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 F1, F2, F3, C35 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 F4, F5, F6, C36 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C29, C30A, C31A, C32A, C33A, C34A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 F1A, F2A, F3A, C35A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 F4A, F5A, F6A, C36A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C59, F19, F20, F21 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 F22, F23, F24 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 F22A, F23A, F24A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C29, B1 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 4. Others Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C30A)=Sof(H30A)= Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)= Sof(C36A)=1-FVAR(1) Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(C30)=Sof(H30)=Sof(C31)= Sof(C32)=Sof(H32)=Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=FVAR(1) Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2) Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2) Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3) Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3) Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4) Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4) Fixed Uiso: H2B(0.25) 5.a Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C38(H38), C40(H40), C42(H42), C46(H46), C48(H48), C50(H50), C30(H30), C32(H32), C34(H34), C30A(H30A), C32A(H32A), C34A(H34A), C54(H54), C56(H56), C58(H58), C62(H62), C64(H64), C66(H66), C70(H70), C72(H72), C74(H74) 5.b Idealised Me refined as rotating group: C28(H28A,H28B,H28C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL lc45_a.res in P-1 lc45.res created by SHELXL-2017/1 at 10:01:38 on 16-Jun-2021 REM Old TITL meso in P-1 #2 REM SHELXT solution in P-1: R1 0.246, Rweak 0.027, Alpha 0.072 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C88 B8 Cl F30 Fe2 O3 CELL 0.71073 12.838 15.1737 23.1393 95.572 99.689 101.636 ZERR 2 0.0004 0.0005 0.0008 0.003 0.003 0.003 LATT 1 SFAC C H B F Fe O UNIT 152 92 4 72 4 6 SADI F6 C36 F6A C36A SADI F1 C35 F1A C35A SADI C29 C30 C29 C30A SADI C29 C34 C29 C34A SADI C29 B1 C29 B1 SADI C30 C31 C30A C31A SADI C34 C33 C34A C33A SADI C31 C32 C31A C32A SADI C31 C35 C31A C35A SADI C32 C33 C32A C33A SADI C33 C36 C33A C36A SADI C35 F2 C35A F2A SADI C35 F3 C35A F3A SADI F5 C36 F5A C36A SADI C36 F4 C36A F4A SADI 0.04 F6 C33 F6A C33A SADI 0.04 F6 F5 F6A F5A SADI 0.04 F6 F4 F6A F4A SADI 0.04 F1 C31 F1A C31A SADI 0.04 F1 F2 F1A F2A SADI 0.04 F1 F3 F1A F3A SADI 0.04 C29 C31 C29 C31A SADI 0.04 C29 C33 C29 C33A SADI 0.04 C30 C34 C30A C34A SADI 0.04 C30 C32 C30A C32A SADI 0.04 C30 C35 C30A C35A SADI 0.04 C30 B1 C30A B1 SADI 0.04 C34 C32 C34A C32A SADI 0.04 C34 B1 C34A B1 SADI 0.04 C34 C36 C34A C36A SADI 0.04 C31 C33 C31A C33A SADI 0.04 C31 F2 C31A F2A SADI 0.04 C31 F3 C31A F3A SADI 0.04 C32 C35 C32A C35A SADI 0.04 C32 C36 C32A C36A SADI 0.04 C33 F5 C33A F5A SADI 0.04 C33 F4 C33A F4A SADI 0.04 F5 F4 F5A F4A SADI 0.04 F2 F3 F2A F3A SADI F21 C59 F21A C59 SADI F20 C59 F20A C59 SADI F19 C59 F19A C59 SADI F22 C60 F22A C60 SADI F24 C60 F24A C60 SADI F23 C60 F23A C60 SADI F9 C52 F7A C52 SADI C52 F7 C52 F8A SADI C52 F8 C52 F9A RIGU 0.001 0.001 C29 C30 > C34 RIGU 0.001 0.001 F1 F2 F3 C35 RIGU 0.001 0.001 F4 F5 F6 C36 RIGU 0.001 0.001 C29 C30A > C34A RIGU 0.001 0.001 F1A F2A F3A C35A RIGU 0.001 0.001 F4A F5A F6A C36A RIGU 0.001 0.001 C59 F19 > F21 RIGU 0.001 0.001 F22 F23 F24 RIGU 0.001 0.001 F22A F23A F24A RIGU 0.001 0.001 C29 B1 L.S. 10 PLAN 10 SIZE 0.1 0.123 0.15 TEMP -173.15 CONF BOND list 4 ABIN MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.102800 EXTI 0.004865 FVAR 0.23352 0.48300 0.14817 0.72992 0.55964 FE1 5 0.465234 1.082086 0.670096 11.00000 0.06265 0.04696 = 0.03588 0.00266 0.00545 0.01255 FE2 5 0.410308 0.919292 0.851346 11.00000 0.05164 0.04832 = 0.03985 0.00346 0.00949 0.00727 O3 6 0.660795 0.650551 0.642535 11.00000 0.09390 0.04489 = 0.04930 0.00568 0.02869 0.02126 C1 1 0.476449 0.924238 0.737534 11.00000 0.05992 0.04439 = 0.02880 0.00028 0.00052 0.00552 C2 1 0.530122 1.015820 0.734609 11.00000 0.05903 0.04240 = 0.03618 0.00020 0.00337 0.00731 C3 1 0.509992 1.099379 0.760202 11.00000 0.06270 0.04874 = 0.03791 0.00204 0.00946 0.01419 AFIX 43 H3 2 0.463450 1.105058 0.787555 11.00000 -1.20000 AFIX 0 C4 1 0.571218 1.171509 0.737727 11.00000 0.08216 0.04329 = 0.04037 0.00179 0.00292 0.00979 AFIX 43 H4 2 0.573528 1.234187 0.747726 11.00000 -1.20000 AFIX 0 C5 1 0.628277 1.135124 0.698038 11.00000 0.06469 0.05403 = 0.03860 0.00282 0.00851 0.00516 AFIX 43 H5 2 0.675396 1.169132 0.676620 11.00000 -1.20000 AFIX 0 C6 1 0.604155 1.040500 0.695316 11.00000 0.06082 0.04758 = 0.03524 -0.00304 0.00562 0.00646 AFIX 43 H6 2 0.631805 0.999465 0.671628 11.00000 -1.20000 AFIX 0 C7 1 0.305885 1.086202 0.645530 11.00000 0.07124 0.07738 = 0.05125 0.00494 0.00714 0.02635 AFIX 43 H7 2 0.255859 1.089886 0.671127 11.00000 -1.20000 AFIX 0 C8 1 0.373017 1.160285 0.629162 11.00000 0.09050 0.06496 = 0.05924 0.01154 -0.00610 0.02165 AFIX 43 H8 2 0.377584 1.222518 0.642192 11.00000 -1.20000 AFIX 0 C9 1 0.432521 1.126322 0.590018 11.00000 0.07661 0.10403 = 0.04762 0.02706 0.00633 0.01602 AFIX 43 H9 2 0.483575 1.161816 0.571417 11.00000 -1.20000 AFIX 0 C10 1 0.403504 1.029873 0.582906 11.00000 0.08090 0.09639 = 0.04155 -0.00733 -0.00279 0.02760 AFIX 43 H10 2 0.431835 0.989488 0.559121 11.00000 -1.20000 AFIX 0 C11 1 0.324130 1.005066 0.618039 11.00000 0.08198 0.06440 = 0.05262 0.00619 -0.00719 0.01799 AFIX 43 H11 2 0.289814 0.945038 0.622205 11.00000 -1.20000 AFIX 0 C12 1 0.380806 0.898449 0.761192 11.00000 0.05948 0.04845 = 0.04209 -0.00100 0.00716 0.00308 C13 1 0.354370 0.813153 0.784696 11.00000 0.08107 0.05055 = 0.04795 0.00111 0.01481 0.00164 AFIX 43 H13 2 0.385805 0.762247 0.778709 11.00000 -1.20000 AFIX 0 C14 1 0.272572 0.820045 0.818380 11.00000 0.06092 0.07319 = 0.04819 0.00439 0.01036 -0.00762 AFIX 43 H14 2 0.239481 0.774147 0.838856 11.00000 -1.20000 AFIX 0 C15 1 0.249047 0.906552 0.816176 11.00000 0.05847 0.07133 = 0.05552 0.00510 0.00974 0.00323 AFIX 43 H15 2 0.196916 0.928233 0.834896 11.00000 -1.20000 AFIX 0 C16 1 0.314012 0.955474 0.782304 11.00000 0.05429 0.06103 = 0.05021 0.00635 0.00362 0.01592 AFIX 43 H16 2 0.314246 1.015825 0.774493 11.00000 -1.20000 AFIX 0 C17 1 0.495394 1.032979 0.907831 11.00000 0.08224 0.05710 = 0.03824 0.00438 0.00376 0.00045 AFIX 43 H17 2 0.492984 1.093761 0.902155 11.00000 -1.20000 AFIX 0 C18 1 0.568670 0.983304 0.888563 11.00000 0.05370 0.07878 = 0.04608 0.00735 0.00809 -0.00678 AFIX 43 H18 2 0.624834 1.005333 0.868161 11.00000 -1.20000 AFIX 0 C19 1 0.543714 0.896090 0.904887 11.00000 0.05183 0.07374 = 0.05551 0.00885 0.01057 0.01106 AFIX 43 H19 2 0.579277 0.848350 0.896973 11.00000 -1.20000 AFIX 0 C20 1 0.457319 0.891660 0.934856 11.00000 0.06096 0.05825 = 0.04776 0.01279 0.00931 0.00878 AFIX 43 H20 2 0.424595 0.840366 0.951137 11.00000 -1.20000 AFIX 0 C21 1 0.426849 0.975749 0.936917 11.00000 0.05851 0.06775 = 0.04209 0.00387 0.00861 0.00943 AFIX 43 H21 2 0.370265 0.991174 0.954708 11.00000 -1.20000 AFIX 0 C22 1 0.525374 0.851649 0.714139 11.00000 0.06704 0.04289 = 0.03669 0.00588 0.00549 0.01105 C23 1 0.637101 0.857601 0.729088 11.00000 0.06558 0.05188 = 0.04113 -0.00013 -0.00556 0.01792 AFIX 43 H23 2 0.681342 0.908923 0.754883 11.00000 -1.20000 AFIX 0 C24 1 0.684463 0.791204 0.707451 11.00000 0.07620 0.05994 = 0.04116 0.00530 0.00337 0.02736 AFIX 43 H24 2 0.759990 0.795189 0.719273 11.00000 -1.20000 AFIX 0 C25 1 0.620137 0.718449 0.668135 11.00000 0.08856 0.04184 = 0.04320 0.01002 0.02236 0.02024 C26 1 0.509259 0.709497 0.653136 11.00000 0.07461 0.04483 = 0.05191 -0.00512 0.02154 0.00312 AFIX 43 H26 2 0.465615 0.657965 0.627299 11.00000 -1.20000 AFIX 0 C27 1 0.462414 0.775945 0.675959 11.00000 0.05630 0.04960 = 0.04598 -0.00440 0.01288 -0.00049 AFIX 43 H27 2 0.386282 0.769987 0.665503 11.00000 -1.20000 AFIX 0 C28 1 0.777378 0.660173 0.657511 11.00000 0.09505 0.07286 = 0.06070 0.01463 0.02679 0.03731 AFIX 137 H28A 2 0.813799 0.715915 0.644573 11.00000 -1.50000 H28B 2 0.797319 0.607761 0.637629 11.00000 -1.50000 H28C 2 0.799690 0.663338 0.700438 11.00000 -1.50000 AFIX 0 F10 4 0.732042 1.001259 0.546317 11.00000 0.09212 0.05066 = 0.06029 0.00168 0.01990 0.02175 F11 4 0.765284 0.932885 0.620947 11.00000 0.09066 0.08444 = 0.04202 -0.00422 0.00489 0.03160 F12 4 0.607412 0.899186 0.566237 11.00000 0.06192 0.06546 = 0.08401 -0.01281 0.02368 0.01444 F13 4 1.078296 0.578328 0.576186 11.00000 0.04475 0.08472 = 0.05154 0.00725 0.00171 0.00408 F14 4 1.007201 0.560757 0.652632 11.00000 0.06249 0.08997 = 0.03847 -0.00097 0.00335 0.02222 F15 4 1.065779 0.452189 0.612539 11.00000 0.05548 0.07227 = 0.07245 0.00617 -0.00848 0.02740 F16 4 0.594941 0.243144 0.498968 11.00000 0.05524 0.05801 = 0.15471 0.03375 0.00165 0.00877 F17 4 0.727503 0.218148 0.463142 11.00000 0.13169 0.05900 = 0.13444 -0.00813 0.05116 0.00581 F18 4 0.732439 0.216820 0.554356 11.00000 0.09338 0.06884 = 0.11768 0.04577 -0.01080 0.01130 O1 6 0.570348 0.570495 0.516019 11.00000 0.04224 0.05164 = 0.05374 0.01503 0.01532 0.01363 H1A 2 0.589735 0.585006 0.554449 11.00000 0.10191 H1B 2 0.500000 0.500000 0.500000 10.50000 0.25962 C29 1 0.609765 0.556013 0.412759 11.00000 0.04122 0.04142 = 0.05089 0.01304 0.00369 0.00599 C37 1 0.741842 0.514682 0.504776 11.00000 0.04321 0.04689 = 0.03599 0.00921 0.01116 0.00844 C38 1 0.697273 0.421617 0.497312 11.00000 0.04111 0.05320 = 0.05023 0.01152 0.00847 0.01229 AFIX 43 H38 2 0.625734 0.399623 0.475146 11.00000 -1.20000 AFIX 0 C39 1 0.752980 0.359543 0.520906 11.00000 0.04346 0.04750 = 0.05347 0.01306 0.01308 0.01287 C40 1 0.857839 0.389866 0.554042 11.00000 0.04284 0.05433 = 0.05075 0.01314 0.01317 0.01830 AFIX 43 H40 2 0.896810 0.348369 0.570571 11.00000 -1.20000 AFIX 0 C41 1 0.903275 0.481360 0.562143 11.00000 0.04317 0.05903 = 0.03336 0.00723 0.00688 0.01959 C42 1 0.847659 0.542653 0.537115 11.00000 0.04506 0.04945 = 0.03769 0.00254 0.00533 0.00921 AFIX 43 H42 2 0.882685 0.605097 0.542198 11.00000 -1.20000 AFIX 0 C43 1 0.701362 0.260929 0.510194 11.00000 0.04991 0.05882 = 0.08972 0.02568 0.01474 0.01984 C44 1 1.012643 0.517073 0.599988 11.00000 0.05257 0.06573 = 0.03612 0.00649 0.00314 0.02164 C45 1 0.726809 0.688721 0.491372 11.00000 0.03942 0.04811 = 0.03962 0.00902 0.00181 0.00942 C46 1 0.695879 0.757976 0.523828 11.00000 0.04728 0.05052 = 0.03498 0.00783 0.00593 0.01068 AFIX 43 H46 2 0.638051 0.742430 0.544365 11.00000 -1.20000 AFIX 0 C47 1 0.746370 0.848880 0.527302 11.00000 0.05440 0.04364 = 0.03784 0.00215 0.00955 0.01029 C48 1 0.833126 0.874493 0.499049 11.00000 0.05082 0.04522 = 0.04246 0.00546 0.00179 0.00423 AFIX 43 H48 2 0.869284 0.936402 0.502236 11.00000 -1.20000 AFIX 0 C49 1 0.865161 0.807128 0.466184 11.00000 0.04617 0.04442 = 0.04398 0.00372 0.00894 0.00785 C50 1 0.813629 0.717152 0.462625 11.00000 0.04665 0.04935 = 0.04437 0.00448 0.00671 0.01360 AFIX 43 H50 2 0.837735 0.672532 0.439830 11.00000 -1.20000 AFIX 0 C51 1 0.712875 0.919764 0.564108 11.00000 0.05587 0.05724 = 0.04178 0.00504 0.00862 0.01453 C52 1 0.955063 0.831903 0.433233 11.00000 0.07240 0.04565 = 0.08319 0.01455 0.03188 0.00763 B1 3 0.666097 0.582469 0.481494 11.00000 0.03295 0.05068 = 0.05127 0.01035 0.00981 0.01328 PART 1 F1 4 0.736414 0.409289 0.288740 21.00000 0.09464 0.08059 = 0.03676 -0.00304 -0.01169 0.00965 F2 4 0.599318 0.410337 0.222286 21.00000 0.13813 0.07700 = 0.06238 -0.02559 -0.04097 0.04251 F3 4 0.729572 0.527443 0.244272 21.00000 0.18176 0.06690 = 0.09500 0.01085 0.08011 0.02731 F4 4 0.302684 0.506675 0.254867 21.00000 0.04982 0.14086 = 0.06969 0.00229 -0.01666 0.01256 F5 4 0.353923 0.644908 0.292578 21.00000 0.06298 0.09275 = 0.13989 0.07237 0.02299 0.02944 F6 4 0.277585 0.546199 0.340037 21.00000 0.03983 0.09530 = 0.07190 0.04161 0.00553 0.01524 F7 4 1.027907 0.790110 0.440803 51.00000 0.07370 0.07652 = 0.16281 0.06390 0.06348 0.04750 F8 4 0.910539 0.814342 0.371548 51.00000 0.06098 0.12455 = 0.04889 -0.00487 0.02146 -0.00089 F9 4 0.998835 0.918256 0.437920 51.00000 0.06888 0.03935 = 0.09428 -0.00400 0.03592 -0.00700 C30 1 0.658280 0.510755 0.371870 21.00000 0.04690 0.02355 = 0.04525 0.01290 0.00379 -0.00222 AFIX 43 H30 2 0.722676 0.491154 0.385654 21.00000 -1.20000 AFIX 0 C31 1 0.613284 0.494540 0.311940 21.00000 0.06813 0.02114 = 0.04676 0.01332 -0.00259 0.00206 C32 1 0.512592 0.509386 0.288051 21.00000 0.06552 0.02292 = 0.05472 0.01662 -0.00648 -0.00314 AFIX 43 H32 2 0.483624 0.497267 0.246789 21.00000 -1.20000 AFIX 0 C33 1 0.457555 0.542906 0.328299 21.00000 0.05029 0.02080 = 0.05871 0.01979 -0.00638 -0.01034 C34 1 0.502661 0.560926 0.387989 21.00000 0.03847 0.01957 = 0.05825 0.01847 -0.00237 -0.00798 AFIX 43 H34 2 0.458607 0.577856 0.414358 21.00000 -1.20000 AFIX 0 C35 1 0.670852 0.460546 0.265858 21.00000 0.10675 0.06688 = 0.02869 0.00118 -0.00460 0.00857 C36 1 0.350652 0.561925 0.305565 21.00000 0.03126 0.07444 = 0.05538 0.03350 -0.00762 0.00578 PART 0 PART 2 F1A 4 0.715994 0.406345 0.280729 -21.00000 0.12756 0.07493 = 0.14672 0.02567 0.08609 0.04342 F2A 4 0.632808 0.463930 0.211890 -21.00000 0.08448 0.26484 = 0.05121 -0.02917 -0.00350 0.02298 F3A 4 0.775170 0.539733 0.266796 -21.00000 0.08291 0.07993 = 0.06100 0.00153 0.01876 0.00620 F4A 4 0.321590 0.589075 0.262434 -21.00000 0.07175 0.12072 = 0.05852 0.03369 0.00623 0.04441 F5A 4 0.356018 0.678981 0.344152 -21.00000 0.05452 0.06722 = 0.08758 0.02702 0.00864 0.02396 F6A 4 0.282258 0.541090 0.344007 -21.00000 0.05569 0.06501 = 0.05971 0.01922 0.00656 0.01912 F7A 4 1.055322 0.852563 0.476276 -51.00000 0.05820 0.24248 = 0.14051 0.03375 0.03412 -0.00483 F8A 4 0.973726 0.772098 0.399450 -51.00000 0.13015 0.08374 = 0.16195 -0.04121 0.11874 -0.02144 F9A 4 0.961656 0.913749 0.418909 -51.00000 0.06622 0.12802 = 0.18186 0.09263 0.06682 0.03816 C30A 1 0.664218 0.530407 0.368626 -21.00000 0.04415 0.02446 = 0.04349 0.01269 -0.00011 0.00242 AFIX 43 H30A 2 0.735682 0.521515 0.379588 -21.00000 -1.20000 AFIX 0 C31A 1 0.615445 0.517513 0.308293 -21.00000 0.05372 0.03258 = 0.04425 0.01296 -0.00210 0.00106 C32A 1 0.513889 0.538092 0.291569 -21.00000 0.04892 0.02539 = 0.04883 0.01058 -0.00811 -0.00646 AFIX 43 H32A 2 0.479472 0.528827 0.251087 -21.00000 -1.20000 AFIX 0 C33A 1 0.464151 0.572251 0.335004 -21.00000 0.03961 0.02478 = 0.05454 0.01466 -0.00468 -0.00863 C34A 1 0.514086 0.586473 0.393828 -21.00000 0.03738 0.01696 = 0.05339 0.01053 -0.00213 -0.00599 AFIX 43 H34A 2 0.483629 0.617318 0.422168 -21.00000 -1.20000 AFIX 0 C35A 1 0.680573 0.481118 0.267191 -21.00000 0.07781 0.05365 = 0.05270 -0.01952 -0.00182 0.00388 C36A 1 0.354393 0.595276 0.321372 -21.00000 0.05599 0.06843 = 0.05866 0.02493 0.00318 0.01796 PART 0 F25 4 0.336837 0.275069 -0.223443 11.00000 0.10049 0.17641 = 0.15198 0.05644 0.07796 0.08339 F26 4 0.247964 0.152623 -0.209684 11.00000 0.08779 0.09368 = 0.16371 -0.05864 -0.00514 0.03976 F27 4 0.354468 0.236941 -0.137744 11.00000 0.07838 0.16884 = 0.07934 -0.03799 -0.01377 0.07747 F28 4 -0.161085 0.305346 -0.242204 11.00000 0.05029 0.15933 = 0.04977 -0.00280 -0.00098 0.03487 F29 4 -0.055395 0.378444 -0.290089 11.00000 0.11108 0.12843 = 0.09448 0.05741 -0.04648 -0.01598 F30 4 -0.086816 0.235672 -0.299577 11.00000 0.07047 0.13042 = 0.06443 -0.04701 -0.01720 0.03327 F31 4 0.587181 0.662385 -0.029505 11.00000 0.04685 0.11860 = 0.05801 -0.00349 0.01092 -0.01267 F32 4 0.462810 0.669721 -0.101047 11.00000 0.06435 0.06783 = 0.06280 0.02483 0.02345 0.01635 F33 4 0.511370 0.545411 -0.093096 11.00000 0.06643 0.06296 = 0.07501 0.00620 0.03662 0.01555 F34 4 0.259927 0.661552 0.141756 11.00000 0.05355 0.11554 = 0.06441 -0.03970 0.01663 -0.00439 F35 4 0.415840 0.632325 0.164206 11.00000 0.09662 0.09250 = 0.03951 -0.00552 -0.00651 0.02519 F36 4 0.400956 0.752645 0.127144 11.00000 0.08583 0.05876 = 0.05665 -0.01613 0.01315 -0.00366 O2 6 0.026989 0.479363 -0.047043 11.00000 0.04415 0.04643 = 0.03205 0.00290 0.00357 0.01000 H2A 2 0.039743 0.522271 -0.065136 11.00000 0.07544 H2B 2 0.000000 0.500000 0.000000 10.50000 10.25000 C53 1 0.084415 0.351712 0.000301 11.00000 0.04338 0.04498 = 0.03409 0.00101 0.00415 0.00883 C54 1 0.153777 0.332156 0.047897 11.00000 0.04854 0.05091 = 0.04331 0.00444 0.00861 0.00837 AFIX 43 H54 2 0.227113 0.364953 0.057442 11.00000 -1.20000 AFIX 0 C55 1 0.117999 0.265469 0.081896 11.00000 0.05855 0.06478 = 0.04619 0.01642 0.01139 0.02012 C56 1 0.011740 0.219575 0.071071 11.00000 0.06746 0.06322 = 0.06481 0.02240 0.02452 0.01142 AFIX 43 H56 2 -0.012830 0.175755 0.095277 11.00000 -1.20000 AFIX 0 C57 1 -0.059125 0.238226 0.024237 11.00000 0.05721 0.05147 = 0.05935 0.01089 0.01385 0.00194 C58 1 -0.022452 0.302717 -0.010380 11.00000 0.04232 0.05659 = 0.04517 0.00564 0.00556 0.01002 AFIX 43 H58 2 -0.072143 0.313965 -0.042667 11.00000 -1.20000 AFIX 0 C59 1 0.193794 0.246884 0.132397 11.00000 0.07736 0.09806 = 0.06837 0.03575 0.01403 0.03343 C60 1 -0.177340 0.190393 0.011367 11.00000 0.07597 0.06603 = 0.07841 0.02006 0.02000 -0.00771 C61 1 0.233204 0.498721 -0.017104 11.00000 0.04369 0.04568 = 0.03679 0.00226 0.00579 0.01326 C62 1 0.316175 0.522816 -0.048738 11.00000 0.04178 0.04766 = 0.03597 0.00136 0.00593 0.01062 AFIX 43 H62 2 0.309425 0.492126 -0.087428 11.00000 -1.20000 AFIX 0 C63 1 0.408615 0.590799 -0.024897 11.00000 0.04602 0.04419 = 0.03888 0.00343 0.00857 0.00586 C64 1 0.420975 0.637624 0.031022 11.00000 0.04058 0.04792 = 0.04163 0.00440 0.00361 0.00902 AFIX 43 H64 2 0.483834 0.683842 0.047236 11.00000 -1.20000 AFIX 0 C65 1 0.338861 0.615260 0.062956 11.00000 0.04239 0.04876 = 0.03421 -0.00235 0.00379 0.00686 C66 1 0.248412 0.547385 0.039853 11.00000 0.03756 0.04636 = 0.03650 0.00135 0.00223 0.00694 AFIX 43 H66 2 0.194505 0.532889 0.063066 11.00000 -1.20000 AFIX 0 C67 1 0.491995 0.615706 -0.061715 11.00000 0.04934 0.04843 = 0.04382 0.00037 0.00736 0.00029 C68 1 0.352633 0.664940 0.123070 11.00000 0.03969 0.06059 = 0.04495 -0.00672 0.00333 0.00425 C69 1 0.113681 0.372746 -0.108293 11.00000 0.04269 0.04092 = 0.03280 0.00238 0.00284 0.00492 C70 1 0.027749 0.364617 -0.155458 11.00000 0.04348 0.04965 = 0.03485 0.00031 0.00537 0.00948 AFIX 43 H70 2 -0.029883 0.393280 -0.150067 11.00000 -1.20000 AFIX 0 C71 1 0.023506 0.315819 -0.210307 11.00000 0.03439 0.06071 = 0.03805 -0.00182 0.00283 0.00925 C72 1 0.106548 0.274885 -0.220186 11.00000 0.04329 0.05912 = 0.04189 -0.00528 0.00819 0.00878 AFIX 43 H72 2 0.104558 0.243003 -0.257920 11.00000 -1.20000 AFIX 0 C73 1 0.193354 0.281057 -0.173941 11.00000 0.03747 0.05389 = 0.04959 -0.00647 0.00293 0.01368 C74 1 0.196024 0.328689 -0.118753 11.00000 0.04164 0.04583 = 0.04140 -0.00149 -0.00026 0.01063 AFIX 43 H74 2 0.255309 0.331287 -0.087442 11.00000 -1.20000 AFIX 0 C75 1 -0.068904 0.310360 -0.259809 11.00000 0.04908 0.07774 = 0.03625 -0.00654 0.00333 0.01273 C76 1 0.281422 0.237325 -0.184731 11.00000 0.05286 0.08375 = 0.06161 -0.02618 0.00103 0.01946 B2 3 0.119382 0.426129 -0.043002 11.00000 0.03664 0.04746 = 0.03841 0.00236 0.00691 0.01357 PART 1 F19 4 0.297524 0.259392 0.122875 31.00000 0.06688 0.07803 = 0.06105 0.02380 -0.00325 0.02065 F20 4 0.219579 0.305906 0.181373 31.00000 0.09341 0.11116 = 0.07775 0.02291 0.00512 0.04760 F21 4 0.178063 0.170491 0.154194 31.00000 0.09479 0.10089 = 0.09922 0.04633 0.03258 0.03700 F22 4 -0.241534 0.242858 0.018136 41.00000 0.05100 0.10225 = 0.27360 0.09895 0.01222 0.01189 F23 4 -0.200293 0.140100 -0.039485 41.00000 0.11472 0.22347 = 0.17105 -0.11856 0.07010 -0.09733 F24 4 -0.198647 0.133324 0.051208 41.00000 0.07073 0.10591 = 0.16500 0.08320 0.04722 0.01971 PART 0 PART 2 F19A 4 0.236875 0.178380 0.116210 -31.00000 0.17620 0.25614 = 0.09998 0.06004 0.02946 0.17621 F20A 4 0.270785 0.315115 0.156992 -31.00000 0.11705 0.16237 = 0.15857 0.10941 -0.08239 -0.05017 F21A 4 0.144511 0.215717 0.174695 -31.00000 0.09323 0.13780 = 0.06157 0.05017 0.01025 0.02811 F22A 4 -0.240825 0.237113 0.033243 -41.00000 0.04781 0.14408 = 0.11181 -0.07828 0.02549 -0.00545 F23A 4 -0.229429 0.188278 -0.044203 -41.00000 0.03852 0.07532 = 0.03920 -0.00645 0.00215 -0.00714 F24A 4 -0.195333 0.103140 0.015933 -41.00000 0.06178 0.10478 = 0.11734 0.04548 0.00553 -0.02551 HKLF 4 REM lc45_a.res in P-1 REM R1 = 0.0619 for 10044 Fo > 4sig(Fo) and 0.1164 for all 18527 data REM 1285 parameters refined using 212 restraints END WGHT 0.1028 0.0000 REM Highest difference peak 0.608, deepest hole -0.537, 1-sigma level 0.076 Q1 1 0.3816 0.3125 -0.1694 11.00000 0.05 0.61 Q2 1 -0.1033 0.4054 -0.2529 11.00000 0.05 0.56 Q3 1 -0.0235 0.2957 -0.3097 11.00000 0.05 0.45 Q4 1 0.2745 0.1630 -0.1564 11.00000 0.05 0.41 Q5 1 0.6280 0.2555 0.5585 11.00000 0.05 0.38 Q6 1 0.2824 0.2064 -0.2368 11.00000 0.05 0.36 Q7 1 0.5170 0.9103 0.8393 11.00000 0.05 0.35 Q8 1 0.3628 0.9957 0.8614 11.00000 0.05 0.34 Q9 1 0.2983 0.9269 0.8612 11.00000 0.05 0.33 Q10 1 0.3451 0.9802 0.8498 11.00000 0.05 0.33 ; _shelx_res_checksum 28272 _shelx_hkl_file ; -11 15 -1 6.63 3.19 -10 11 0 5.11 2.24 -10 12 -1 13.82 2.76 -10 17 -4 3.96 3.82 -9 2 25 0.62 2.00 -9 2 26 8.24 2.02 -9 15 -5 3.59 3.30 -8 1 18 3.39 1.55 -8 1 26 6.66 2.49 -8 1 27 4.95 2.39 -8 9 -2 49.72 2.39 -8 10 -3 16.84 2.43 -8 11 -4 32.67 2.89 -7 0 18 5.26 1.57 -7 0 26 -0.69 2.50 -7 6 0 5.37 1.55 -7 17 -9 -0.23 3.89 -6 -1 20 14.87 2.13 -6 -1 21 3.89 2.26 -6 -1 23 4.13 2.46 -6 -1 24 39.61 2.95 -6 -1 25 24.69 2.46 -6 14 -9 10.85 3.27 -6 16 -10 6.76 4.19 -5 0 9 86.40 1.05 -5 5 -2 127.43 1.75 -5 16 -11 5.68 3.84 -4 -2 28 -4.33 3.30 -4 7 -6 274.39 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2.80 1 -5 12 157.99 2.61 1 -4 10 371.98 2.93 1 -3 7 10.04 1.42 2 -11 12 60.95 2.66 2 -9 11 0.41 2.15 0 0 0 0.00 0.00 TITL CELL 0.71073 12.8380 15.1737 23.1393 95.572 99.689 101.636 ZERR 2.00 0.0004 0.0005 0.0008 0.003 0.003 0.003 SFAC C H B CL F FE O UNIT 160 90 4 4 72 4 8 HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 15981 _shelx_fab_file ; -16 1 2 0.3603 -0.0438 -16 1 3 -2.5812 -0.0094 -16 1 4 -1.8156 0.0983 -16 1 5 -0.4108 0.0310 -16 1 6 -1.1625 0.0144 -16 1 7 -0.0670 0.0217 -16 1 8 -0.1320 -0.0893 -16 1 9 0.7802 -0.0852 -16 2 1 -1.2751 0.0030 -16 2 2 -2.5261 -0.0758 -16 2 3 -1.5912 0.0112 -16 2 4 0.9964 0.1094 -16 2 5 -0.7492 0.0432 -16 2 6 -2.2758 0.0112 -16 2 7 -3.3494 -0.0184 -16 2 8 -2.8726 -0.0879 -16 2 9 0.1733 -0.0773 -16 2 10 -0.6735 0.0455 -16 3 1 -1.8386 0.0244 -16 3 2 0.1277 -0.0759 -16 3 3 1.4070 -0.0086 -16 3 4 -1.6893 0.0636 -16 3 5 -3.8912 0.0389 -16 3 6 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-0.0211 13 -7 12 0.2781 0.0076 13 -7 13 0.3462 0.0380 13 -6 0 -2.6463 -0.0056 13 -6 1 -1.3278 -0.0022 13 -6 2 -0.2378 -0.0126 13 -6 3 1.2416 0.0005 13 -6 4 0.6902 -0.0146 13 -6 5 -0.1048 0.0007 13 -6 6 -2.0257 0.0171 13 -6 7 -2.0423 0.0106 13 -6 8 2.0763 -0.0135 13 -6 9 0.6742 -0.0107 13 -6 10 -2.2573 -0.0431 13 -6 11 -1.4869 -0.0614 13 -6 12 -0.7616 -0.0414 13 -6 13 -1.6124 0.0387 13 -5 0 -0.4877 -0.0091 13 -5 1 0.1671 -0.0220 13 -5 2 -0.0636 0.0012 13 -5 3 -2.2071 0.0075 13 -5 4 -2.3987 -0.0081 13 -5 5 1.1257 0.0039 13 -5 6 -0.5945 0.0118 13 -5 7 0.4606 -0.0155 13 -5 8 2.2280 -0.0274 13 -5 9 -1.9513 0.0202 13 -5 10 -3.1247 -0.0145 13 -5 11 -0.1639 -0.0706 13 -5 12 0.2407 -0.0571 13 -5 13 -0.5541 0.0741 13 -4 0 -1.3798 -0.0083 13 -4 1 -2.1789 -0.0065 13 -4 2 0.8998 0.0102 13 -4 3 0.4128 -0.0022 13 -4 4 1.3956 -0.0004 13 -4 5 0.5617 0.0023 13 -4 6 -3.9265 0.0077 13 -4 7 -0.5783 -0.0438 13 -4 8 1.7259 -0.0318 13 -4 9 -0.3825 0.0421 13 -4 10 0.0934 0.0029 13 -4 11 -0.0746 -0.0891 13 -4 12 -1.5020 -0.0609 13 -4 13 -1.2293 0.0846 13 -3 0 -1.0997 -0.0092 13 -3 1 1.5026 -0.0082 13 -3 2 3.4005 -0.0027 13 -3 3 -0.7836 -0.0011 13 -3 4 -0.3067 -0.0007 13 -3 5 0.1962 0.0091 13 -3 6 0.0174 0.0149 13 -3 7 1.7830 -0.0594 13 -3 8 -0.6671 -0.0454 13 -3 9 -1.3128 0.0396 13 -3 10 -0.0904 0.0043 13 -3 11 -0.9805 -0.1137 13 -3 12 -0.3106 -0.0854 13 -3 13 -0.7352 0.0603 13 -2 0 0.0843 -0.0016 13 -2 1 1.2769 -0.0019 13 -2 2 0.4596 -0.0112 13 -2 3 0.0317 -0.0020 13 -2 4 3.6662 0.0036 13 -2 5 1.5987 0.0096 13 -2 6 -1.1161 -0.0037 13 -2 7 -1.7355 -0.0587 13 -2 8 -1.0203 -0.0265 13 -2 9 2.3029 0.0357 13 -2 10 0.6202 -0.0133 13 -2 11 -1.2891 -0.0721 13 -2 12 -1.2340 -0.0388 13 -2 13 -1.8640 -0.0106 13 -1 0 -1.0151 0.0068 13 -1 1 2.2637 -0.0233 13 -1 2 1.3950 -0.0163 13 -1 3 1.2597 0.0201 13 -1 4 0.6849 0.0162 13 -1 5 -1.4882 -0.0206 13 -1 6 0.9307 -0.0241 13 -1 7 1.3886 -0.0327 13 -1 8 0.7926 0.0214 13 -1 9 -0.3271 0.0219 13 -1 10 -1.8631 -0.0105 13 -1 11 0.2386 0.0217 13 -1 12 0.1851 -0.0123 13 0 0 1.8930 -0.0016 13 0 1 1.0943 -0.0127 13 0 2 -2.3663 -0.0099 13 0 3 -0.0149 0.0314 13 0 4 1.4361 0.0122 13 0 5 1.0783 -0.0354 13 0 6 0.4865 -0.0191 13 0 7 -0.3641 0.0112 13 0 8 0.6029 0.0477 13 0 9 -0.3807 -0.0511 13 0 10 0.2294 -0.0312 13 0 11 0.7957 0.0885 13 0 12 -0.3537 0.0375 13 1 0 0.0811 0.0158 13 1 1 -3.0246 0.0059 13 1 2 -1.0008 -0.0073 13 1 3 2.5921 0.0234 13 1 4 1.2436 -0.0146 13 1 5 -1.3322 -0.0246 13 1 6 -0.9947 0.0013 13 1 7 2.5034 0.0070 13 1 8 1.3626 -0.0016 13 1 9 -1.8101 -0.0574 13 1 10 0.1966 0.0254 13 1 11 1.4556 0.0683 13 2 0 -0.9968 0.0124 13 2 1 -0.2372 0.0359 13 2 2 0.9216 0.0009 13 2 3 -0.3582 -0.0141 13 2 4 -0.6292 -0.0320 13 2 5 -0.7260 0.0076 13 2 6 0.4544 -0.0067 13 2 7 2.0586 -0.0458 13 2 8 0.0108 -0.0097 13 2 9 0.0552 -0.0073 13 2 10 1.6224 -0.0123 13 3 0 -0.8360 0.0125 13 3 1 0.8080 0.0404 13 3 2 -0.9619 0.0049 13 3 3 -0.9988 -0.0201 13 3 4 0.8090 -0.0345 13 3 5 0.5540 0.0020 13 3 6 0.1225 -0.0467 13 3 7 0.4620 -0.0886 13 3 8 0.0449 -0.0129 13 3 9 0.2991 0.0067 13 4 0 0.3712 -0.0174 13 4 1 1.3575 -0.0072 13 4 2 0.6018 -0.0129 13 4 3 0.4762 0.0007 13 4 4 0.4227 -0.0025 13 4 5 -0.2103 0.0146 13 4 6 -1.3684 -0.0580 13 4 7 -0.9985 -0.0599 13 4 8 0.2814 0.0120 13 5 0 1.4570 -0.0235 13 5 1 0.1148 -0.0372 13 5 2 0.4046 0.0189 13 5 3 -0.2285 0.0547 13 5 4 0.0529 -0.0092 13 5 5 -0.0524 -0.0134 13 5 6 -0.8096 -0.0190 13 6 0 -0.5085 -0.0139 13 6 1 -0.2285 -0.0233 13 6 2 1.2048 0.0313 13 6 3 0.6775 0.0060 13 6 4 -0.2769 -0.0491 13 7 0 1.0029 0.0182 13 7 1 0.3284 0.0208 13 7 2 0.2922 0.0100 14 -12 0 0.5944 0.0530 14 -12 1 1.0940 0.0434 14 -12 2 -0.1978 -0.0453 14 -12 3 -0.8732 -0.0517 14 -12 4 0.0626 -0.0389 14 -11 0 -0.8943 0.1013 14 -11 1 -1.1421 0.0248 14 -11 2 -1.6903 0.0027 14 -11 3 0.3591 -0.0191 14 -11 4 2.3717 -0.0370 14 -11 5 0.6030 -0.0102 14 -11 6 0.6225 0.0159 14 -10 0 0.9739 0.0367 14 -10 1 1.5615 0.0165 14 -10 2 -0.1977 0.0566 14 -10 3 0.8935 0.0230 14 -10 4 -0.3356 -0.0190 14 -10 5 -1.3635 -0.0334 14 -10 6 1.6229 0.0407 14 -10 7 0.4053 0.0650 14 -9 0 2.0385 0.0004 14 -9 1 -0.2315 0.0115 14 -9 2 -1.1687 0.0353 14 -9 3 1.2198 0.0341 14 -9 4 0.2923 -0.0194 14 -9 5 1.5795 -0.0466 14 -9 6 1.9627 0.0378 14 -9 7 -0.3338 0.0474 14 -9 8 -1.3058 0.0021 14 -8 0 0.0942 0.0129 14 -8 1 0.5772 -0.0074 14 -8 2 2.2538 0.0104 14 -8 3 1.2963 0.0207 14 -8 4 -0.3804 -0.0333 14 -8 5 0.4865 -0.0435 14 -8 6 0.3037 0.0381 14 -8 7 0.9195 0.0528 14 -8 8 -0.1886 -0.0080 14 -8 9 -1.9815 -0.0830 14 -7 0 0.2772 0.0212 14 -7 1 0.0728 -0.0069 14 -7 2 -0.4657 -0.0022 14 -7 3 -1.8500 0.0027 14 -7 4 1.0329 -0.0300 14 -7 5 2.0770 -0.0337 14 -7 6 1.3127 0.0376 14 -7 7 1.0247 0.0367 14 -7 8 0.0500 -0.0477 14 -7 9 -1.4700 -0.0857 14 -7 10 -1.9042 -0.0284 14 -6 0 -2.5972 0.0237 14 -6 1 -0.5062 0.0160 14 -6 2 -0.3620 -0.0152 14 -6 3 0.2204 -0.0040 14 -6 4 1.6769 -0.0360 14 -6 5 0.2229 -0.0303 14 -6 6 -0.9012 0.0447 14 -6 7 0.0043 0.0269 14 -6 8 1.8146 -0.0451 14 -6 9 0.2303 -0.0365 14 -6 10 -1.1215 -0.0439 14 -5 0 0.0885 0.0378 14 -5 1 1.3167 0.0262 14 -5 2 -0.2780 -0.0149 14 -5 3 -0.4337 -0.0067 14 -5 4 0.2985 -0.0405 14 -5 5 1.0993 -0.0151 14 -5 6 -0.3433 0.0394 14 -5 7 0.2484 -0.0100 14 -5 8 1.8861 -0.0403 14 -5 9 -0.7235 0.0118 14 -5 10 -1.5701 -0.0418 14 -4 0 0.5504 0.0417 14 -4 1 -0.1082 0.0327 14 -4 2 1.2421 -0.0071 14 -4 3 1.0963 -0.0241 14 -4 4 0.7176 -0.0354 14 -4 5 0.6472 -0.0023 14 -4 6 -1.4284 0.0161 14 -4 7 0.5825 -0.0542 14 -4 8 1.8044 -0.0251 14 -4 9 -1.0070 0.0543 14 -4 10 -0.8689 -0.0245 14 -3 0 -0.9656 0.0164 14 -3 1 1.1838 0.0195 14 -3 2 2.8685 -0.0143 14 -3 3 -0.6870 -0.0318 14 -3 4 -0.3125 -0.0243 14 -3 5 1.8674 0.0206 14 -3 6 1.0627 0.0075 14 -3 7 1.1354 -0.0710 14 -3 8 -0.8477 -0.0105 14 -3 9 -1.6730 0.0753 14 -3 10 -0.2388 -0.0088 14 -2 0 -0.7343 -0.0102 14 -2 1 1.0099 0.0128 14 -2 2 0.9298 -0.0096 14 -2 3 -0.9299 -0.0336 14 -2 4 1.7747 -0.0079 14 -2 5 1.1913 0.0427 14 -2 6 -0.5955 -0.0005 14 -2 7 -0.1086 -0.0580 14 -2 8 0.0249 -0.0021 14 -2 9 1.5484 0.0675 14 -2 10 0.0296 0.0006 14 -1 0 -2.3221 -0.0067 14 -1 1 1.0402 -0.0198 14 -1 2 -0.0180 -0.0133 14 -1 3 -0.6368 -0.0107 14 -1 4 0.4781 0.0310 14 -1 5 -0.6513 0.0183 14 -1 6 1.2948 -0.0120 14 -1 7 1.6394 -0.0161 14 -1 8 0.5427 0.0240 14 -1 9 0.2284 0.0433 14 0 0 0.5762 -0.0275 14 0 1 1.1020 -0.0375 14 0 2 -2.2698 -0.0081 14 0 3 -0.3257 0.0356 14 0 4 0.8496 0.0438 14 0 5 0.0197 -0.0408 14 0 6 0.7511 -0.0087 14 0 7 0.6698 0.0300 14 0 8 1.0845 0.0308 14 1 0 1.0862 -0.0174 14 1 1 -1.6048 -0.0269 14 1 2 -1.4763 -0.0400 14 1 3 1.1809 0.0041 14 1 4 0.5851 -0.0269 14 1 5 -0.7378 -0.0583 14 1 6 0.0456 0.0349 14 1 7 1.6960 0.0422 14 1 8 1.0008 -0.0091 14 2 0 -0.1907 -0.0064 14 2 1 0.2982 -0.0051 14 2 2 0.7351 -0.0835 14 2 3 -0.1364 -0.0460 14 2 4 -0.3490 -0.0315 14 2 5 -0.8065 -0.0056 14 2 6 -0.1221 0.0075 14 3 0 -0.6548 0.0587 14 3 1 0.9111 0.0565 14 3 2 -0.6030 -0.0551 14 3 3 -0.7977 -0.0616 14 3 4 0.3848 -0.0673 14 3 5 0.4650 -0.0361 14 4 0 -0.7483 0.0591 14 4 1 0.8573 0.0325 14 4 2 0.5981 -0.0427 14 4 3 0.2996 -0.0174 14 5 0 0.5369 0.0186 14 5 1 -0.0218 0.0059 15 -10 0 -0.3632 -0.0203 15 -10 1 1.0372 -0.0047 15 -10 2 0.0866 0.0804 15 -9 0 -0.6496 -0.0351 15 -9 1 0.3089 0.0062 15 -9 2 -0.0624 0.0633 15 -9 3 1.2494 0.0096 15 -9 4 -0.2217 -0.0813 15 -8 0 0.0800 0.0082 15 -8 1 -0.0810 0.0038 15 -8 2 0.4405 0.0629 15 -8 3 0.3274 0.0198 15 -8 4 -0.7864 -0.0932 15 -8 5 1.0206 -0.0783 15 -7 0 0.7273 0.0463 15 -7 1 -0.2852 0.0134 15 -7 2 0.3278 0.0611 15 -7 3 -1.1323 0.0143 15 -7 4 0.2825 -0.0714 15 -7 5 1.2187 -0.0697 15 -7 6 0.2090 0.0417 15 -6 1 0.7529 0.0062 15 -6 2 0.4117 0.0266 15 -6 3 -0.6449 0.0177 15 -6 4 1.2142 -0.0395 15 -6 5 -0.0063 -0.0563 15 -6 6 -0.5610 0.0442 15 -5 1 2.0024 0.0068 15 -5 2 0.0229 -0.0302 15 -5 3 0.1511 0.0026 15 -5 4 1.2910 -0.0224 15 -5 5 0.0439 -0.0262 15 -5 6 -0.6530 0.0425 15 -4 0 0.4515 0.0001 15 -4 1 0.8764 -0.0070 15 -4 2 0.3328 -0.0744 15 -4 3 0.7835 -0.0316 15 -4 4 0.1681 -0.0137 15 -4 5 -0.2647 0.0071 15 -4 6 -0.5336 0.0251 15 -3 0 -0.5756 0.0177 15 -3 1 0.4731 -0.0101 15 -3 2 1.0244 -0.0909 15 -3 3 -0.9281 -0.0515 15 -3 4 -0.8846 0.0055 15 -3 5 1.4568 0.0459 15 -3 6 0.8994 0.0032 15 -2 0 -0.8120 0.0266 15 -2 1 0.6941 0.0090 15 -2 2 0.7272 -0.0593 15 -2 3 -1.5527 -0.0596 15 -2 4 0.2960 0.0128 15 -2 5 1.1664 0.0752 15 -2 6 -0.3857 -0.0080 15 -1 0 -2.2526 0.0158 15 -1 1 0.9917 -0.0091 15 -1 2 -0.2021 -0.0372 15 -1 3 -1.4856 -0.0591 15 -1 4 0.3785 0.0394 15 -1 5 -0.0467 0.0657 15 0 0 -0.9761 -0.0440 15 0 1 1.0550 -0.0456 15 0 2 -1.7013 -0.0158 15 0 3 -0.4187 -0.0091 15 0 4 0.8872 0.0390 15 1 0 0.8088 -0.0953 15 1 1 -0.6580 -0.0695 15 1 2 -1.5094 -0.0398 15 1 3 0.4227 -0.0256 15 2 0 0.2622 -0.0728 15 2 1 0.4108 -0.0470 16 -6 0 0.4850 -0.0593 16 -5 0 -0.2790 -0.1006 16 -4 0 -0.6332 -0.0751 16 -3 0 -0.5908 -0.0233 0 0 0 0.0 0.0 ; _shelx_fab_checksum 48967 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.46523(5) 1.08209(4) 0.67010(2) 0.04913(16) Uani 1 1 d . . . . . Fe2 Fe 0.41031(4) 0.91929(4) 0.85135(2) 0.04725(15) Uani 1 1 d . . . . . O3 O 0.6608(3) 0.65055(17) 0.64254(12) 0.0601(7) Uani 1 1 d . . . . . C1 C 0.4764(3) 0.9242(2) 0.73753(15) 0.0465(8) Uani 1 1 d . . . . . C2 C 0.5301(3) 1.0158(2) 0.73461(16) 0.0475(9) Uani 1 1 d . . . . . C3 C 0.5100(3) 1.0994(3) 0.76020(16) 0.0498(9) Uani 1 1 d . . . . . H3 H 0.463450 1.105058 0.787555 0.060 Uiso 1 1 calc R . . . . C4 C 0.5712(4) 1.1715(3) 0.73773(17) 0.0572(10) Uani 1 1 d . . . . . H4 H 0.573528 1.234187 0.747726 0.069 Uiso 1 1 calc R . . . . C5 C 0.6283(3) 1.1351(3) 0.69804(17) 0.0540(10) Uani 1 1 d . . . . . H5 H 0.675396 1.169132 0.676620 0.065 Uiso 1 1 calc R . . . . C6 C 0.6042(3) 1.0405(3) 0.69532(16) 0.0497(9) Uani 1 1 d . . . . . H6 H 0.631805 0.999465 0.671628 0.060 Uiso 1 1 calc R . . . . C7 C 0.3059(4) 1.0862(3) 0.6455(2) 0.0660(12) Uani 1 1 d . . . . . H7 H 0.255859 1.089886 0.671127 0.079 Uiso 1 1 calc R . . . . C8 C 0.3730(4) 1.1603(3) 0.6292(2) 0.0732(13) Uani 1 1 d . . . . . H8 H 0.377584 1.222518 0.642192 0.088 Uiso 1 1 calc R . . . . C9 C 0.4325(4) 1.1263(4) 0.5900(2) 0.0762(14) Uani 1 1 d . . . . . H9 H 0.483575 1.161816 0.571417 0.091 Uiso 1 1 calc R . . . . C10 C 0.4035(4) 1.0299(4) 0.58291(19) 0.0747(13) Uani 1 1 d . . . . . H10 H 0.431835 0.989488 0.559121 0.090 Uiso 1 1 calc R . . . . C11 C 0.3241(4) 1.0051(3) 0.6180(2) 0.0686(12) Uani 1 1 d . . . . . H11 H 0.289814 0.945038 0.622205 0.082 Uiso 1 1 calc R . . . . C12 C 0.3808(3) 0.8984(3) 0.76119(17) 0.0521(9) Uani 1 1 d . . . . . C13 C 0.3544(4) 0.8132(3) 0.78470(18) 0.0618(11) Uani 1 1 d . . . . . H13 H 0.385805 0.762247 0.778709 0.074 Uiso 1 1 calc R . . . . C14 C 0.2726(3) 0.8200(3) 0.81838(19) 0.0643(12) Uani 1 1 d . . . . . H14 H 0.239481 0.774147 0.838856 0.077 Uiso 1 1 calc R . . . . C15 C 0.2490(4) 0.9066(3) 0.81618(19) 0.0638(11) Uani 1 1 d . . . . . H15 H 0.196916 0.928233 0.834896 0.077 Uiso 1 1 calc R . . . . C16 C 0.3140(3) 0.9555(3) 0.78230(18) 0.0556(10) Uani 1 1 d . . . . . H16 H 0.314246 1.015825 0.774493 0.067 Uiso 1 1 calc R . . . . C17 C 0.4954(4) 1.0330(3) 0.90783(17) 0.0624(11) Uani 1 1 d . . . . . H17 H 0.492984 1.093761 0.902155 0.075 Uiso 1 1 calc R . . . . C18 C 0.5687(3) 0.9833(3) 0.88856(18) 0.0629(11) Uani 1 1 d . . . . . H18 H 0.624834 1.005333 0.868161 0.075 Uiso 1 1 calc R . . . . C19 C 0.5437(3) 0.8961(3) 0.90489(19) 0.0607(11) Uani 1 1 d . . . . . H19 H 0.579277 0.848350 0.896973 0.073 Uiso 1 1 calc R . . . . C20 C 0.4573(3) 0.8917(3) 0.93486(18) 0.0561(10) Uani 1 1 d . . . . . H20 H 0.424595 0.840366 0.951137 0.067 Uiso 1 1 calc R . . . . C21 C 0.4268(3) 0.9757(3) 0.93692(17) 0.0572(10) Uani 1 1 d . . . . . H21 H 0.370265 0.991174 0.954708 0.069 Uiso 1 1 calc R . . . . C22 C 0.5254(3) 0.8516(2) 0.71414(16) 0.0495(9) Uani 1 1 d . . . . . C23 C 0.6371(3) 0.8576(3) 0.72909(17) 0.0545(10) Uani 1 1 d . . . . . H23 H 0.681342 0.908923 0.754883 0.065 Uiso 1 1 calc R . . . . C24 C 0.6845(4) 0.7912(3) 0.70745(17) 0.0584(10) Uani 1 1 d . . . . . H24 H 0.759990 0.795189 0.719273 0.070 Uiso 1 1 calc R . . . . C25 C 0.6201(4) 0.7184(3) 0.66813(17) 0.0556(10) Uani 1 1 d . . . . . C26 C 0.5093(4) 0.7095(3) 0.65314(18) 0.0583(11) Uani 1 1 d . . . . . H26 H 0.465615 0.657965 0.627299 0.070 Uiso 1 1 calc R . . . . C27 C 0.4624(3) 0.7759(3) 0.67596(17) 0.0528(10) Uani 1 1 d . . . . . H27 H 0.386282 0.769987 0.665503 0.063 Uiso 1 1 calc R . . . . C28 C 0.7774(4) 0.6602(3) 0.6575(2) 0.0717(13) Uani 1 1 d . . . . . H28A H 0.813799 0.715915 0.644573 0.108 Uiso 1 1 calc GR . . . . H28B H 0.797319 0.607761 0.637629 0.108 Uiso 1 1 calc GR . . . . H28C H 0.799690 0.663338 0.700438 0.108 Uiso 1 1 calc GR . . . . F10 F 0.7320(2) 1.00126(15) 0.54632(11) 0.0666(6) Uani 1 1 d . . . . . F11 F 0.7653(2) 0.93289(18) 0.62095(10) 0.0724(7) Uani 1 1 d . . . . . F12 F 0.60741(19) 0.89919(16) 0.56624(12) 0.0708(7) Uani 1 1 d . . . . . F13 F 1.07830(17) 0.57833(17) 0.57619(10) 0.0629(6) Uani 1 1 d . . . . . F14 F 1.00720(18) 0.56076(17) 0.65263(9) 0.0643(6) Uani 1 1 d . . . . . F15 F 1.06578(18) 0.45219(17) 0.61254(11) 0.0676(6) Uani 1 1 d . . . . . F16 F 0.5949(2) 0.24314(17) 0.49897(16) 0.0908(9) Uani 1 1 d . . . . . F17 F 0.7275(3) 0.21815(19) 0.46314(17) 0.1090(11) Uani 1 1 d . . . . . F18 F 0.7324(2) 0.21682(19) 0.55436(15) 0.0957(9) Uani 1 1 d . . . . . O1 O 0.5703(2) 0.57049(18) 0.51602(13) 0.0475(6) Uani 1 1 d . . . . . H1A H 0.590(4) 0.585(4) 0.554(3) 0.10(2) Uiso 1 1 d . . . . . H1B H 0.500000 0.500000 0.500000 0.26(7) Uiso 1 2 d S T P . . C29 C 0.6098(3) 0.5560(2) 0.41276(17) 0.0451(7) Uani 1 1 d D U . . . C37 C 0.7418(3) 0.5147(2) 0.50478(15) 0.0416(8) Uani 1 1 d . . . . . C38 C 0.6973(3) 0.4216(3) 0.49731(17) 0.0476(9) Uani 1 1 d . . . . . H38 H 0.625734 0.399623 0.475146 0.057 Uiso 1 1 calc R . . . . C39 C 0.7530(3) 0.3595(2) 0.52091(17) 0.0469(9) Uani 1 1 d . . . . . C40 C 0.8578(3) 0.3899(3) 0.55404(17) 0.0473(9) Uani 1 1 d . . . . . H40 H 0.896810 0.348369 0.570571 0.057 Uiso 1 1 calc R . . . . C41 C 0.9033(3) 0.4814(3) 0.56214(15) 0.0440(8) Uani 1 1 d . . . . . C42 C 0.8477(3) 0.5427(3) 0.53711(15) 0.0448(8) Uani 1 1 d . . . . . H42 H 0.882685 0.605097 0.542198 0.054 Uiso 1 1 calc R . . . . C43 C 0.7014(3) 0.2609(3) 0.5102(2) 0.0638(12) Uani 1 1 d . . . . . C44 C 1.0126(3) 0.5171(3) 0.59999(16) 0.0509(9) Uani 1 1 d . . . . . C45 C 0.7268(3) 0.6887(2) 0.49137(16) 0.0429(8) Uani 1 1 d . . . . . C46 C 0.6959(3) 0.7580(2) 0.52383(15) 0.0444(8) Uani 1 1 d . . . . . H46 H 0.638051 0.742430 0.544365 0.053 Uiso 1 1 calc R . . . . C47 C 0.7464(3) 0.8489(2) 0.52730(16) 0.0455(8) Uani 1 1 d . . . . . C48 C 0.8331(3) 0.8745(3) 0.49905(16) 0.0480(9) Uani 1 1 d . . . . . H48 H 0.869284 0.936402 0.502236 0.058 Uiso 1 1 calc R . . . . C49 C 0.8652(3) 0.8071(2) 0.46618(16) 0.0453(8) Uani 1 1 d . . . . . C50 C 0.8136(3) 0.7172(3) 0.46262(16) 0.0467(8) Uani 1 1 d . . . . . H50 H 0.837735 0.672532 0.439830 0.056 Uiso 1 1 calc R . . . . C51 C 0.7129(3) 0.9198(3) 0.56411(17) 0.0516(9) Uani 1 1 d . . . . . C52 C 0.9551(4) 0.8319(3) 0.4332(2) 0.0655(12) Uani 1 1 d D . . . . B1 B 0.6661(3) 0.5825(3) 0.48149(19) 0.0440(9) Uani 1 1 d D U . . . F1 F 0.7364(11) 0.4093(9) 0.2887(4) 0.076(3) Uani 0.483(8) 1 d D U . A 1 F2 F 0.5993(8) 0.4103(5) 0.2223(4) 0.099(3) Uani 0.483(8) 1 d D U . A 1 F3 F 0.7296(11) 0.5274(7) 0.2443(5) 0.108(3) Uani 0.483(8) 1 d D U . A 1 F4 F 0.3027(4) 0.5067(7) 0.2549(3) 0.092(2) Uani 0.483(8) 1 d D U . A 1 F5 F 0.3539(5) 0.6449(6) 0.2926(5) 0.093(3) Uani 0.483(8) 1 d D U . A 1 F6 F 0.2776(15) 0.5462(14) 0.3400(9) 0.068(3) Uani 0.483(8) 1 d D U . A 1 F7 F 1.0279(7) 0.7901(6) 0.4408(6) 0.092(4) Uani 0.560(15) 1 d D . . B 1 F8 F 0.9105(5) 0.8143(7) 0.3715(2) 0.081(3) Uani 0.560(15) 1 d D . . B 1 F9 F 0.9988(8) 0.9183(5) 0.4379(5) 0.069(3) Uani 0.560(15) 1 d D . . B 1 C30 C 0.6583(14) 0.5108(17) 0.3719(5) 0.040(4) Uani 0.483(8) 1 d D U . A 1 H30 H 0.722676 0.491154 0.385654 0.048 Uiso 0.483(8) 1 calc R . . A 1 C31 C 0.6133(12) 0.4945(12) 0.3119(5) 0.048(3) Uani 0.483(8) 1 d D U . A 1 C32 C 0.5126(11) 0.5094(9) 0.2881(6) 0.051(3) Uani 0.483(8) 1 d D U . A 1 H32 H 0.483624 0.497267 0.246789 0.061 Uiso 0.483(8) 1 calc R . . A 1 C33 C 0.4576(9) 0.5429(8) 0.3283(5) 0.047(3) Uani 0.483(8) 1 d D U . A 1 C34 C 0.5027(9) 0.5609(10) 0.3880(6) 0.041(3) Uani 0.483(8) 1 d D U . A 1 H34 H 0.458607 0.577856 0.414358 0.050 Uiso 0.483(8) 1 calc R . . A 1 C35 C 0.6709(10) 0.4605(9) 0.2659(5) 0.071(3) Uani 0.483(8) 1 d D U . A 1 C36 C 0.3507(7) 0.5619(8) 0.3056(4) 0.055(2) Uani 0.483(8) 1 d D U . A 1 F1A F 0.7160(12) 0.4063(8) 0.2807(6) 0.106(4) Uani 0.517(8) 1 d D U . A 2 F2A F 0.6328(7) 0.4639(10) 0.2119(3) 0.141(4) Uani 0.517(8) 1 d D U . A 2 F3A F 0.7752(6) 0.5397(6) 0.2668(4) 0.076(2) Uani 0.517(8) 1 d D U . A 2 F4A F 0.3216(5) 0.5891(6) 0.2624(3) 0.080(2) Uani 0.517(8) 1 d D U . A 2 F5A F 0.3560(4) 0.6790(3) 0.3442(3) 0.0677(17) Uani 0.517(8) 1 d D U . A 2 F6A F 0.2823(14) 0.5411(11) 0.3440(8) 0.059(3) Uani 0.517(8) 1 d D U . A 2 F7A F 1.0553(7) 0.8526(17) 0.4763(6) 0.150(6) Uani 0.440(15) 1 d D . . B 2 F8A F 0.9737(14) 0.7721(7) 0.3994(8) 0.125(9) Uani 0.440(15) 1 d D . . B 2 F9A F 0.9617(12) 0.9137(10) 0.4189(9) 0.113(6) Uani 0.440(15) 1 d D . . B 2 C30A C 0.6642(14) 0.5304(16) 0.3686(5) 0.039(4) Uani 0.517(8) 1 d D U . A 2 H30A H 0.735682 0.521515 0.379588 0.046 Uiso 0.517(8) 1 calc R . . A 2 C31A C 0.6154(11) 0.5175(11) 0.3083(5) 0.046(3) Uani 0.517(8) 1 d D U . A 2 C32A C 0.5139(9) 0.5381(8) 0.2916(5) 0.045(3) Uani 0.517(8) 1 d D U . A 2 H32A H 0.479472 0.528827 0.251087 0.054 Uiso 0.517(8) 1 calc R . . A 2 C33A C 0.4642(7) 0.5723(8) 0.3350(5) 0.043(2) Uani 0.517(8) 1 d D U . A 2 C34A C 0.5141(8) 0.5865(10) 0.3938(5) 0.039(3) Uani 0.517(8) 1 d D U . A 2 H34A H 0.483629 0.617318 0.422168 0.046 Uiso 0.517(8) 1 calc R . . A 2 C35A C 0.6806(9) 0.4811(8) 0.2672(5) 0.066(3) Uani 0.517(8) 1 d D U . A 2 C36A C 0.3544(8) 0.5953(8) 0.3214(4) 0.060(2) Uani 0.517(8) 1 d D U . A 2 F25 F 0.3368(3) 0.2751(3) -0.22344(18) 0.1266(14) Uani 1 1 d . . . . . F26 F 0.2480(3) 0.1526(2) -0.20968(18) 0.1209(14) Uani 1 1 d . . . . . F27 F 0.3545(2) 0.2369(3) -0.13774(14) 0.1089(12) Uani 1 1 d . . . . . F28 F -0.16109(19) 0.3053(2) -0.24220(11) 0.0872(9) Uani 1 1 d . . . . . F29 F -0.0554(3) 0.3784(3) -0.29009(15) 0.1225(13) Uani 1 1 d . . . . . F30 F -0.0868(2) 0.2357(2) -0.29958(12) 0.0946(10) Uani 1 1 d . . . . . F31 F 0.58718(18) 0.6624(2) -0.02950(11) 0.0799(8) Uani 1 1 d . . . . . F32 F 0.46281(19) 0.66972(16) -0.10105(11) 0.0623(6) Uani 1 1 d . . . . . F33 F 0.51137(19) 0.54541(16) -0.09310(11) 0.0654(6) Uani 1 1 d . . . . . F34 F 0.25993(19) 0.6616(2) 0.14176(11) 0.0841(9) Uani 1 1 d . . . . . F35 F 0.4158(2) 0.63233(19) 0.16421(10) 0.0789(8) Uani 1 1 d . . . . . F36 F 0.4010(2) 0.75265(16) 0.12714(11) 0.0716(7) Uani 1 1 d . . . . . O2 O 0.02699(19) 0.47936(18) -0.04704(11) 0.0415(6) Uani 1 1 d . . . . . H2A H 0.040(4) 0.522(3) -0.065(2) 0.075(16) Uiso 1 1 d . . . . . H2B H 0.000000 0.500000 0.000000 0.250 Uiso 1 2 d S T P . . C53 C 0.0844(3) 0.3517(2) 0.00030(15) 0.0417(8) Uani 1 1 d . . . . . C54 C 0.1538(3) 0.3322(3) 0.04790(16) 0.0481(9) Uani 1 1 d . . . . . H54 H 0.227113 0.364953 0.057442 0.058 Uiso 1 1 calc R . . . . C55 C 0.1180(3) 0.2655(3) 0.08190(18) 0.0548(10) Uani 1 1 d . . . . . C56 C 0.0117(4) 0.2196(3) 0.0711(2) 0.0633(11) Uani 1 1 d . . . . . H56 H -0.012830 0.175755 0.095277 0.076 Uiso 1 1 calc R . . . . C57 C -0.0591(3) 0.2382(3) 0.02424(19) 0.0569(10) Uani 1 1 d . . . . . C58 C -0.0225(3) 0.3027(3) -0.01038(17) 0.0486(9) Uani 1 1 d . . . . . H58 H -0.072143 0.313965 -0.042667 0.058 Uiso 1 1 calc R . . . . C59 C 0.1938(4) 0.2469(4) 0.1324(2) 0.0776(14) Uani 1 1 d D U . . . C60 C -0.1773(4) 0.1904(4) 0.0114(2) 0.0755(14) Uani 1 1 d D . . . . C61 C 0.2332(3) 0.4987(2) -0.01710(15) 0.0420(8) Uani 1 1 d . . . . . C62 C 0.3162(3) 0.5228(2) -0.04874(15) 0.0422(8) Uani 1 1 d . . . . . H62 H 0.309425 0.492126 -0.087428 0.051 Uiso 1 1 calc R . . . . C63 C 0.4086(3) 0.5908(2) -0.02490(15) 0.0437(8) Uani 1 1 d . . . . . C64 C 0.4210(3) 0.6376(2) 0.03102(16) 0.0441(8) Uani 1 1 d . . . . . H64 H 0.483834 0.683842 0.047236 0.053 Uiso 1 1 calc R . . . . C65 C 0.3389(3) 0.6153(2) 0.06296(15) 0.0432(8) Uani 1 1 d . . . . . C66 C 0.2484(3) 0.5474(2) 0.03985(15) 0.0414(8) Uani 1 1 d . . . . . H66 H 0.194505 0.532889 0.063066 0.050 Uiso 1 1 calc R . . . . C67 C 0.4920(3) 0.6157(3) -0.06171(17) 0.0493(9) Uani 1 1 d . . . . . C68 C 0.3526(3) 0.6649(3) 0.12307(17) 0.0509(9) Uani 1 1 d . . . . . C69 C 0.1137(3) 0.3727(2) -0.10829(15) 0.0401(8) Uani 1 1 d . . . . . C70 C 0.0277(3) 0.3646(2) -0.15546(15) 0.0434(8) Uani 1 1 d . . . . . H70 H -0.029883 0.393280 -0.150067 0.052 Uiso 1 1 calc R . . . . C71 C 0.0235(3) 0.3158(3) -0.21031(16) 0.0456(8) Uani 1 1 d . . . . . C72 C 0.1065(3) 0.2749(3) -0.22019(17) 0.0493(9) Uani 1 1 d . . . . . H72 H 0.104558 0.243003 -0.257920 0.059 Uiso 1 1 calc R . . . . C73 C 0.1934(3) 0.2811(3) -0.17394(17) 0.0480(9) Uani 1 1 d . . . . . C74 C 0.1960(3) 0.3287(2) -0.11875(16) 0.0443(8) Uani 1 1 d . . . . . H74 H 0.255309 0.331287 -0.087442 0.053 Uiso 1 1 calc R . . . . C75 C -0.0689(3) 0.3104(3) -0.25981(17) 0.0561(10) Uani 1 1 d . . . . . C76 C 0.2814(4) 0.2373(3) -0.1847(2) 0.0691(13) Uani 1 1 d . . . . . B2 B 0.1194(3) 0.4261(3) -0.04300(18) 0.0405(9) Uani 1 1 d . . . . . F19 F 0.2975(13) 0.2594(18) 0.1229(10) 0.069(5) Uani 0.148(8) 1 d D U . C 1 F20 F 0.220(2) 0.3059(18) 0.1814(9) 0.091(5) Uani 0.148(8) 1 d D U . C 1 F21 F 0.178(2) 0.1705(14) 0.1542(12) 0.092(5) Uani 0.148(8) 1 d D U . C 1 F22 F -0.2415(6) 0.2429(5) 0.0181(6) 0.140(5) Uani 0.73(2) 1 d D U . D 1 F23 F -0.2003(10) 0.1401(13) -0.0395(5) 0.194(7) Uani 0.73(2) 1 d D U . D 1 F24 F -0.1986(6) 0.1333(7) 0.0512(6) 0.107(3) Uani 0.73(2) 1 d D U . D 1 F19A F 0.2369(6) 0.1784(5) 0.1162(2) 0.156(3) Uani 0.852(8) 1 d D . . C 2 F20A F 0.2708(5) 0.3151(4) 0.1570(3) 0.165(4) Uani 0.852(8) 1 d D . . C 2 F21A F 0.1445(3) 0.2157(4) 0.17469(17) 0.0952(16) Uani 0.852(8) 1 d D . . C 2 F22A F -0.2408(15) 0.2371(15) 0.0332(10) 0.110(10) Uani 0.27(2) 1 d D U . D 2 F23A F -0.2294(10) 0.1883(11) -0.0442(5) 0.055(5) Uani 0.27(2) 1 d D U . D 2 F24A F -0.1953(16) 0.1031(11) 0.0159(14) 0.100(7) Uani 0.27(2) 1 d D U . D 2 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 0.0627(3) 0.0470(3) 0.0359(3) 0.0027(2) 0.0055(2) 0.0125(3) Fe2 0.0516(3) 0.0483(3) 0.0399(3) 0.0035(2) 0.0095(2) 0.0073(2) O3 0.094(2) 0.0449(15) 0.0493(16) 0.0057(12) 0.0287(16) 0.0213(15) C1 0.060(2) 0.044(2) 0.0288(18) 0.0003(15) 0.0005(16) 0.0055(17) C2 0.059(2) 0.042(2) 0.036(2) 0.0002(16) 0.0034(17) 0.0073(17) C3 0.063(2) 0.049(2) 0.038(2) 0.0020(17) 0.0095(18) 0.0142(18) C4 0.082(3) 0.043(2) 0.040(2) 0.0018(17) 0.003(2) 0.010(2) C5 0.065(2) 0.054(2) 0.039(2) 0.0028(18) 0.0085(18) 0.005(2) C6 0.061(2) 0.048(2) 0.035(2) -0.0030(16) 0.0056(17) 0.0065(18) C7 0.071(3) 0.077(3) 0.051(3) 0.005(2) 0.007(2) 0.026(2) C8 0.090(3) 0.065(3) 0.059(3) 0.012(2) -0.006(3) 0.022(3) C9 0.077(3) 0.104(4) 0.048(3) 0.027(3) 0.006(2) 0.016(3) C10 0.081(3) 0.096(4) 0.042(2) -0.007(2) -0.003(2) 0.028(3) C11 0.082(3) 0.064(3) 0.053(3) 0.006(2) -0.007(2) 0.018(2) C12 0.059(2) 0.048(2) 0.042(2) -0.0010(17) 0.0072(18) 0.0031(18) C13 0.081(3) 0.051(2) 0.048(2) 0.0011(19) 0.015(2) 0.002(2) C14 0.061(3) 0.073(3) 0.048(2) 0.004(2) 0.010(2) -0.008(2) C15 0.058(3) 0.071(3) 0.056(3) 0.005(2) 0.010(2) 0.003(2) C16 0.054(2) 0.061(2) 0.050(2) 0.0064(19) 0.0036(19) 0.016(2) C17 0.082(3) 0.057(2) 0.038(2) 0.0044(19) 0.004(2) 0.000(2) C18 0.054(2) 0.079(3) 0.046(2) 0.007(2) 0.0081(19) -0.007(2) C19 0.052(2) 0.074(3) 0.056(3) 0.009(2) 0.011(2) 0.011(2) C20 0.061(2) 0.058(2) 0.048(2) 0.0128(19) 0.0093(19) 0.009(2) C21 0.059(2) 0.068(3) 0.042(2) 0.0039(19) 0.0086(19) 0.009(2) C22 0.067(2) 0.043(2) 0.037(2) 0.0059(16) 0.0055(18) 0.0111(18) C23 0.066(3) 0.052(2) 0.041(2) -0.0001(18) -0.0056(19) 0.018(2) C24 0.076(3) 0.060(3) 0.041(2) 0.0053(19) 0.003(2) 0.027(2) C25 0.089(3) 0.042(2) 0.043(2) 0.0100(17) 0.022(2) 0.020(2) C26 0.075(3) 0.045(2) 0.052(2) -0.0051(18) 0.022(2) 0.003(2) C27 0.056(2) 0.050(2) 0.046(2) -0.0044(18) 0.0129(18) -0.0005(18) C28 0.095(4) 0.073(3) 0.061(3) 0.015(2) 0.027(3) 0.037(3) F10 0.0921(18) 0.0507(14) 0.0603(15) 0.0017(11) 0.0199(13) 0.0218(13) F11 0.0907(18) 0.0844(17) 0.0420(13) -0.0042(12) 0.0049(13) 0.0316(15) F12 0.0619(15) 0.0655(15) 0.0840(18) -0.0128(13) 0.0237(13) 0.0144(12) F13 0.0447(12) 0.0847(17) 0.0515(14) 0.0073(12) 0.0017(10) 0.0041(12) F14 0.0625(14) 0.0900(17) 0.0385(12) -0.0010(12) 0.0033(11) 0.0222(13) F15 0.0555(13) 0.0723(16) 0.0725(16) 0.0062(13) -0.0085(12) 0.0274(12) F16 0.0552(15) 0.0580(15) 0.155(3) 0.0337(17) 0.0016(17) 0.0088(12) F17 0.132(3) 0.0590(17) 0.134(3) -0.0081(18) 0.051(2) 0.0058(18) F18 0.093(2) 0.0688(17) 0.118(3) 0.0458(18) -0.0108(18) 0.0113(15) O1 0.0422(14) 0.0516(16) 0.0537(17) 0.0150(13) 0.0153(13) 0.0136(12) C29 0.0412(15) 0.0414(19) 0.0509(15) 0.0130(14) 0.0037(12) 0.0060(14) C37 0.0432(18) 0.047(2) 0.0360(19) 0.0092(15) 0.0112(15) 0.0084(16) C38 0.0411(19) 0.053(2) 0.050(2) 0.0115(18) 0.0085(17) 0.0123(17) C39 0.0435(19) 0.048(2) 0.053(2) 0.0131(17) 0.0131(18) 0.0129(16) C40 0.0428(19) 0.054(2) 0.051(2) 0.0131(18) 0.0132(17) 0.0183(17) C41 0.0432(19) 0.059(2) 0.0334(19) 0.0072(16) 0.0069(15) 0.0196(17) C42 0.0451(19) 0.049(2) 0.0377(19) 0.0025(16) 0.0053(16) 0.0092(16) C43 0.050(2) 0.059(3) 0.090(3) 0.026(2) 0.015(2) 0.020(2) C44 0.053(2) 0.066(3) 0.036(2) 0.0065(18) 0.0031(17) 0.022(2) C45 0.0394(18) 0.048(2) 0.0396(19) 0.0090(16) 0.0018(15) 0.0094(16) C46 0.0473(19) 0.051(2) 0.0350(19) 0.0078(16) 0.0059(16) 0.0107(17) C47 0.054(2) 0.044(2) 0.038(2) 0.0021(16) 0.0095(17) 0.0103(17) C48 0.051(2) 0.045(2) 0.042(2) 0.0055(17) 0.0018(17) 0.0042(17) C49 0.046(2) 0.044(2) 0.044(2) 0.0037(16) 0.0089(16) 0.0079(16) C50 0.047(2) 0.049(2) 0.044(2) 0.0045(17) 0.0067(17) 0.0136(17) C51 0.056(2) 0.057(2) 0.042(2) 0.0050(18) 0.0086(18) 0.0145(19) C52 0.072(3) 0.046(2) 0.083(4) 0.015(2) 0.032(3) 0.008(2) B1 0.0329(19) 0.051(2) 0.0513(19) 0.0104(18) 0.0098(15) 0.0133(17) F1 0.095(5) 0.081(5) 0.037(4) -0.003(3) -0.012(4) 0.010(4) F2 0.138(6) 0.077(4) 0.062(4) -0.026(3) -0.041(4) 0.043(4) F3 0.182(9) 0.067(4) 0.095(8) 0.011(5) 0.080(7) 0.027(5) F4 0.050(3) 0.141(6) 0.070(3) 0.002(3) -0.017(2) 0.013(4) F5 0.063(4) 0.093(4) 0.140(9) 0.072(5) 0.023(5) 0.029(4) F6 0.040(5) 0.095(7) 0.072(5) 0.042(4) 0.006(4) 0.015(5) F7 0.074(5) 0.077(6) 0.163(10) 0.064(6) 0.063(6) 0.047(5) F8 0.061(4) 0.125(6) 0.049(3) -0.005(3) 0.021(3) -0.001(4) F9 0.069(6) 0.039(3) 0.094(5) -0.004(3) 0.036(5) -0.007(3) C30 0.047(4) 0.024(9) 0.045(3) 0.013(4) 0.004(3) -0.002(5) C31 0.068(5) 0.021(7) 0.047(3) 0.013(3) -0.003(3) 0.002(4) C32 0.066(5) 0.023(7) 0.055(4) 0.017(4) -0.006(3) -0.003(4) C33 0.050(4) 0.021(7) 0.059(4) 0.020(4) -0.006(2) -0.010(4) C34 0.038(2) 0.020(8) 0.058(4) 0.018(4) -0.002(2) -0.008(4) C35 0.107(6) 0.067(6) 0.029(4) 0.001(3) -0.005(3) 0.009(4) C36 0.031(4) 0.074(4) 0.055(4) 0.034(3) -0.008(3) 0.006(3) F1A 0.128(8) 0.075(5) 0.147(9) 0.026(6) 0.086(7) 0.043(6) F2A 0.084(4) 0.265(13) 0.051(4) -0.029(5) -0.003(3) 0.023(5) F3A 0.083(4) 0.080(4) 0.061(5) 0.002(3) 0.019(3) 0.006(3) F4A 0.072(4) 0.121(7) 0.059(3) 0.034(3) 0.006(3) 0.044(5) F5A 0.055(3) 0.067(3) 0.088(4) 0.027(2) 0.009(3) 0.024(2) F6A 0.056(6) 0.065(4) 0.060(5) 0.019(4) 0.007(5) 0.019(4) F7A 0.058(5) 0.242(18) 0.141(10) 0.034(12) 0.034(6) -0.005(8) F8A 0.130(14) 0.084(7) 0.162(15) -0.041(9) 0.119(13) -0.021(8) F9A 0.066(8) 0.128(11) 0.182(16) 0.093(10) 0.067(9) 0.038(7) C30A 0.044(4) 0.024(9) 0.043(3) 0.013(3) 0.000(2) 0.002(5) C31A 0.054(4) 0.033(9) 0.044(2) 0.013(3) -0.002(3) 0.001(4) C32A 0.049(3) 0.025(7) 0.049(3) 0.011(4) -0.008(3) -0.006(4) C33A 0.040(3) 0.025(7) 0.055(3) 0.015(3) -0.005(2) -0.009(3) C34A 0.037(3) 0.017(7) 0.053(3) 0.011(3) -0.002(2) -0.006(4) C35A 0.078(4) 0.054(4) 0.053(4) -0.020(4) -0.002(3) 0.004(3) C36A 0.056(5) 0.068(3) 0.059(3) 0.025(3) 0.003(3) 0.018(3) F25 0.100(2) 0.176(4) 0.152(3) 0.056(3) 0.078(3) 0.083(2) F26 0.088(2) 0.094(2) 0.164(3) -0.059(2) -0.005(2) 0.0398(18) F27 0.0784(18) 0.169(3) 0.079(2) -0.038(2) -0.0138(16) 0.077(2) F28 0.0503(14) 0.159(3) 0.0498(15) -0.0028(16) -0.0010(12) 0.0349(16) F29 0.111(2) 0.128(3) 0.094(2) 0.057(2) -0.0465(19) -0.016(2) F30 0.0705(16) 0.130(3) 0.0644(17) -0.0470(17) -0.0172(14) 0.0333(17) F31 0.0468(13) 0.119(2) 0.0580(15) -0.0035(15) 0.0109(12) -0.0127(14) F32 0.0644(14) 0.0678(15) 0.0628(15) 0.0248(12) 0.0234(12) 0.0163(12) F33 0.0664(15) 0.0630(14) 0.0750(17) 0.0062(12) 0.0366(13) 0.0156(12) F34 0.0536(14) 0.116(2) 0.0644(16) -0.0397(15) 0.0166(12) -0.0044(14) F35 0.0966(19) 0.0925(19) 0.0395(13) -0.0055(13) -0.0065(13) 0.0252(16) F36 0.0858(17) 0.0588(14) 0.0567(15) -0.0161(12) 0.0132(13) -0.0037(13) O2 0.0441(13) 0.0464(14) 0.0321(13) 0.0029(11) 0.0036(10) 0.0100(11) C53 0.0434(19) 0.0450(19) 0.0341(18) 0.0010(15) 0.0042(15) 0.0088(16) C54 0.049(2) 0.051(2) 0.043(2) 0.0044(17) 0.0086(17) 0.0084(17) C55 0.059(2) 0.065(3) 0.046(2) 0.0164(19) 0.0114(19) 0.020(2) C56 0.067(3) 0.063(3) 0.065(3) 0.022(2) 0.025(2) 0.011(2) C57 0.057(2) 0.051(2) 0.059(3) 0.011(2) 0.014(2) 0.0019(19) C58 0.0423(19) 0.057(2) 0.045(2) 0.0056(18) 0.0056(17) 0.0100(17) C59 0.077(3) 0.098(4) 0.068(3) 0.036(3) 0.014(3) 0.033(3) C60 0.076(3) 0.066(3) 0.078(4) 0.020(3) 0.020(3) -0.008(3) C61 0.0437(19) 0.046(2) 0.0368(19) 0.0023(15) 0.0058(15) 0.0133(16) C62 0.0418(18) 0.048(2) 0.0360(19) 0.0014(15) 0.0059(15) 0.0106(16) C63 0.046(2) 0.044(2) 0.039(2) 0.0034(16) 0.0086(16) 0.0059(16) C64 0.0406(18) 0.048(2) 0.042(2) 0.0044(16) 0.0036(16) 0.0090(16) C65 0.0424(19) 0.049(2) 0.0342(19) -0.0023(16) 0.0038(15) 0.0069(16) C66 0.0376(17) 0.046(2) 0.0365(19) 0.0014(15) 0.0022(15) 0.0069(15) C67 0.049(2) 0.048(2) 0.044(2) 0.0004(18) 0.0074(18) 0.0003(18) C68 0.0397(19) 0.061(3) 0.045(2) -0.0067(18) 0.0033(17) 0.0043(18) C69 0.0427(18) 0.0409(19) 0.0328(18) 0.0024(14) 0.0028(15) 0.0049(15) C70 0.0435(19) 0.050(2) 0.0348(19) 0.0003(16) 0.0054(15) 0.0095(16) C71 0.0344(17) 0.061(2) 0.0380(19) -0.0018(17) 0.0028(15) 0.0092(16) C72 0.0433(19) 0.059(2) 0.042(2) -0.0053(17) 0.0082(17) 0.0088(17) C73 0.0375(18) 0.054(2) 0.050(2) -0.0065(18) 0.0029(17) 0.0137(16) C74 0.0416(18) 0.046(2) 0.041(2) -0.0015(16) -0.0003(16) 0.0106(16) C75 0.049(2) 0.078(3) 0.036(2) -0.007(2) 0.0033(17) 0.013(2) C76 0.053(2) 0.084(3) 0.062(3) -0.026(2) 0.001(2) 0.019(2) B2 0.0366(19) 0.047(2) 0.038(2) 0.0024(17) 0.0069(17) 0.0136(17) F19 0.067(5) 0.078(11) 0.061(10) 0.024(9) -0.003(6) 0.021(6) F20 0.093(14) 0.111(9) 0.078(6) 0.023(7) 0.005(7) 0.048(8) F21 0.095(11) 0.101(6) 0.099(13) 0.046(6) 0.033(12) 0.037(7) F22 0.051(4) 0.102(6) 0.274(12) 0.099(8) 0.012(5) 0.012(4) F23 0.115(7) 0.223(14) 0.171(8) -0.119(9) 0.070(6) -0.097(8) F24 0.071(3) 0.106(5) 0.165(8) 0.083(6) 0.047(5) 0.020(3) F19A 0.176(6) 0.256(8) 0.100(3) 0.060(4) 0.029(4) 0.176(6) F20A 0.117(5) 0.162(5) 0.159(6) 0.109(5) -0.082(4) -0.050(4) F21A 0.093(3) 0.138(4) 0.062(2) 0.050(2) 0.0103(19) 0.028(3) F22A 0.048(10) 0.144(19) 0.112(12) -0.078(13) 0.025(8) -0.005(10) F23A 0.039(5) 0.075(8) 0.039(7) -0.006(5) 0.002(4) -0.007(5) F24A 0.062(9) 0.105(12) 0.117(17) 0.045(11) 0.006(10) -0.026(8) 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Fe1 C3 41.23(14) . . ? C2 Fe1 C4 68.40(15) . . ? C2 Fe1 C5 68.68(16) . . ? C2 Fe1 C7 127.13(17) . . ? C2 Fe1 C9 160.12(18) . . ? C2 Fe1 C10 126.74(18) . . ? C2 Fe1 C11 112.85(17) . . ? C3 Fe1 C4 40.12(15) . . ? C3 Fe1 C5 67.84(15) . . ? C3 Fe1 C7 110.58(17) . . ? C3 Fe1 C10 164.7(2) . . ? C3 Fe1 C11 128.33(18) . . ? C5 Fe1 C4 39.92(15) . . ? C5 Fe1 C10 120.39(18) . . ? C5 Fe1 C11 158.68(17) . . ? C6 Fe1 C2 41.66(14) . . ? C6 Fe1 C3 68.95(15) . . ? C6 Fe1 C4 67.73(16) . . ? C6 Fe1 C5 40.15(15) . . ? C6 Fe1 C7 163.65(18) . . ? C6 Fe1 C8 154.84(19) . . ? C6 Fe1 C9 120.66(18) . . ? C6 Fe1 C10 108.24(17) . . ? C6 Fe1 C11 126.45(17) . . ? C7 Fe1 C4 123.18(17) . . ? C7 Fe1 C5 155.93(18) . . ? C7 Fe1 C10 67.62(18) . . ? C7 Fe1 C11 40.22(18) . . ? C8 Fe1 C2 159.47(18) . . ? C8 Fe1 C3 120.89(18) . . ? C8 Fe1 C4 103.97(19) . . ? C8 Fe1 C5 118.44(19) . . ? C8 Fe1 C7 40.12(19) . . ? C8 Fe1 C9 40.39(19) . . ? C8 Fe1 C10 68.3(2) . . ? C8 Fe1 C11 68.1(2) . . ? C9 Fe1 C3 154.1(2) . . ? C9 Fe1 C4 117.6(2) . . ? C9 Fe1 C5 103.14(19) . . ? C9 Fe1 C7 67.32(19) . . ? C9 Fe1 C10 40.6(2) . . ? C9 Fe1 C11 68.0(2) . . ? C10 Fe1 C4 154.1(2) . . ? C10 Fe1 C11 40.47(19) . . ? C11 Fe1 C4 161.40(18) . . ? C12 Fe2 C13 41.70(16) . . ? C12 Fe2 C14 68.85(16) . . ? C12 Fe2 C15 68.24(17) . . ? C12 Fe2 C16 41.43(15) . . ? C12 Fe2 C17 129.00(16) . . ? C12 Fe2 C18 113.48(16) . . ? C12 Fe2 C19 124.92(16) . . ? C12 Fe2 C21 162.78(17) . . ? C13 Fe2 C14 40.65(16) . . ? C13 Fe2 C15 68.17(19) . . ? C13 Fe2 C17 166.65(17) . . ? C13 Fe2 C18 128.74(18) . . ? C13 Fe2 C19 108.57(19) . . ? C14 Fe2 C15 40.08(18) . . ? C14 Fe2 C18 161.8(2) . . ? C15 Fe2 C18 158.09(19) . . ? C16 Fe2 C13 69.42(18) . . ? C16 Fe2 C14 68.00(18) . . ? C16 Fe2 C15 39.80(16) . . ? C16 Fe2 C17 109.84(18) . . ? C16 Fe2 C18 126.51(18) . . ? C16 Fe2 C19 161.60(16) . . ? C17 Fe2 C14 152.36(17) . . ? C17 Fe2 C15 120.37(19) . . ? C17 Fe2 C18 40.34(17) . . ? C17 Fe2 C19 67.66(19) . . ? C19 Fe2 C14 123.15(19) . . ? C19 Fe2 C15 157.83(17) . . ? C19 Fe2 C18 39.79(17) . . ? C20 Fe2 C12 156.78(17) . . ? C20 Fe2 C13 118.37(17) . . ? C20 Fe2 C14 103.44(18) . . ? C20 Fe2 C15 120.66(17) . . ? C20 Fe2 C16 157.62(16) . . ? C20 Fe2 C17 67.65(17) . . ? C20 Fe2 C18 67.02(17) . . ? C20 Fe2 C19 40.01(15) . . ? C20 Fe2 C21 40.41(16) . . ? C21 Fe2 C13 151.61(17) . . ? C21 Fe2 C14 116.00(17) . . ? C21 Fe2 C15 104.18(17) . . ? C21 Fe2 C16 123.07(17) . . ? C21 Fe2 C17 40.33(16) . . ? C21 Fe2 C18 67.54(16) . . ? C21 Fe2 C19 67.73(17) . . ? C25 O3 C28 116.3(3) . . ? C2 C1 C22 116.6(3) . . ? C12 C1 C2 125.3(3) . . ? C12 C1 C22 118.1(3) . . ? C1 C2 Fe1 118.4(3) . . ? C1 C2 C3 129.0(3) . . ? C1 C2 C6 124.1(3) . . ? C3 C2 Fe1 69.7(2) . . ? C3 C2 C6 106.1(3) . . ? C6 C2 Fe1 68.7(2) . . ? Fe1 C3 H3 125.8 . . ? C2 C3 Fe1 69.1(2) . . ? C2 C3 H3 125.9 . . ? C4 C3 Fe1 70.8(2) . . ? C4 C3 C2 108.2(3) . . ? C4 C3 H3 125.9 . . ? Fe1 C4 H4 127.3 . . ? C3 C4 Fe1 69.1(2) . . ? C3 C4 H4 125.7 . . ? C5 C4 Fe1 69.5(2) . . ? C5 C4 C3 108.5(3) . . ? C5 C4 H4 125.7 . . ? Fe1 C5 H5 126.5 . . ? C4 C5 Fe1 70.6(2) . . ? C4 C5 H5 125.7 . . ? C6 C5 Fe1 68.8(2) . . ? C6 C5 C4 108.7(3) . . ? C6 C5 H5 125.7 . . ? Fe1 C6 H6 125.1 . . ? C2 C6 Fe1 69.6(2) . . ? C2 C6 H6 125.8 . . ? C5 C6 Fe1 71.0(2) . . ? C5 C6 C2 108.4(3) . . ? C5 C6 H6 125.8 . . ? Fe1 C7 H7 126.4 . . ? C8 C7 Fe1 69.3(3) . . ? C8 C7 H7 125.4 . . ? C8 C7 C11 109.2(4) . . ? C11 C7 Fe1 70.4(3) . . ? C11 C7 H7 125.4 . . ? Fe1 C8 H8 124.8 . . ? C7 C8 Fe1 70.6(3) . . ? C7 C8 H8 126.1 . . ? C7 C8 C9 107.8(4) . . ? C9 C8 Fe1 70.2(3) . . ? C9 C8 H8 126.1 . . ? Fe1 C9 H9 126.1 . . ? C8 C9 Fe1 69.4(3) . . ? C8 C9 H9 125.8 . . ? C8 C9 C10 108.5(4) . . ? C10 C9 Fe1 70.3(3) . . ? C10 C9 H9 125.8 . . ? Fe1 C10 H10 126.3 . . ? C9 C10 Fe1 69.0(3) . . ? C9 C10 H10 126.4 . . ? C9 C10 C11 107.3(4) . . ? C11 C10 Fe1 69.9(3) . . ? C11 C10 H10 126.4 . . ? Fe1 C11 H11 126.2 . . ? C7 C11 Fe1 69.4(3) . . ? C7 C11 C10 107.2(4) . . ? C7 C11 H11 126.4 . . ? C10 C11 Fe1 69.7(3) . . ? C10 C11 H11 126.4 . . ? C1 C12 Fe2 112.7(3) . . ? C1 C12 C13 122.3(4) . . ? C1 C12 C16 128.5(4) . . ? C13 C12 Fe2 69.3(2) . . ? C16 C12 Fe2 69.4(2) . . ? C16 C12 C13 106.8(3) . . ? Fe2 C13 H13 125.9 . . ? C12 C13 Fe2 69.0(2) . . ? C12 C13 H13 126.4 . . ? C14 C13 Fe2 70.2(2) . . ? C14 C13 C12 107.2(4) . . ? C14 C13 H13 126.4 . . ? Fe2 C14 H14 126.6 . . ? C13 C14 Fe2 69.1(2) . . ? C13 C14 H14 125.8 . . ? C15 C14 Fe2 70.0(3) . . ? C15 C14 C13 108.3(4) . . ? C15 C14 H14 125.8 . . ? Fe2 C15 H15 127.0 . . ? C14 C15 Fe2 69.9(3) . . ? C14 C15 H15 125.2 . . ? C16 C15 Fe2 69.5(2) . . ? C16 C15 C14 109.6(4) . . ? C16 C15 H15 125.2 . . ? Fe2 C16 H16 125.7 . . ? C12 C16 Fe2 69.2(2) . . ? C12 C16 H16 126.0 . . ? C15 C16 Fe2 70.7(3) . . ? C15 C16 C12 108.1(4) . . ? C15 C16 H16 126.0 . . ? Fe2 C17 H17 125.4 . . ? C18 C17 Fe2 70.5(2) . . ? C18 C17 H17 126.2 . . ? C21 C17 Fe2 69.4(2) . . ? C21 C17 H17 126.2 . . ? C21 C17 C18 107.6(4) . . ? Fe2 C18 H18 126.9 . . ? C17 C18 Fe2 69.2(2) . . ? C17 C18 H18 126.0 . . ? C19 C18 Fe2 69.5(2) . . ? C19 C18 C17 108.1(4) . . ? C19 C18 H18 126.0 . . ? Fe2 C19 H19 125.5 . . ? C18 C19 Fe2 70.7(3) . . ? C18 C19 H19 126.0 . . ? C20 C19 Fe2 69.4(2) . . ? C20 C19 C18 108.0(4) . . ? C20 C19 H19 126.0 . . ? Fe2 C20 H20 125.4 . . ? C19 C20 Fe2 70.6(2) . . ? C19 C20 H20 125.7 . . ? C19 C20 C21 108.7(4) . . ? C21 C20 Fe2 69.9(2) . . ? C21 C20 H20 125.7 . . ? Fe2 C21 H21 125.5 . . ? C17 C21 Fe2 70.2(2) . . ? C17 C21 H21 126.2 . . ? C20 C21 Fe2 69.7(2) . . ? C20 C21 C17 107.7(4) . . ? C20 C21 H21 126.2 . . ? C23 C22 C1 120.8(3) . . ? C27 C22 C1 121.2(4) . . ? C27 C22 C23 118.0(4) . . ? C22 C23 H23 119.1 . . ? C24 C23 C22 121.8(4) . . ? C24 C23 H23 119.1 . . ? C23 C24 H24 120.6 . . ? C23 C24 C25 118.8(4) . . ? C25 C24 H24 120.6 . . ? O3 C25 C24 122.9(4) . . ? O3 C25 C26 116.0(4) . . ? C26 C25 C24 121.0(4) . . ? C25 C26 H26 120.2 . . ? C27 C26 C25 119.5(4) . . ? C27 C26 H26 120.2 . . ? C22 C27 H27 119.6 . . ? C26 C27 C22 120.8(4) . . ? C26 C27 H27 119.6 . . ? O3 C28 H28A 109.5 . . ? O3 C28 H28B 109.5 . . ? O3 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? H1A O1 H1B 114(4) . . ? B1 O1 H1A 115(4) . . ? B1 O1 H1B 115.5(3) . . ? C30 C29 B1 121.5(7) . . ? C30 C29 C34 112.1(8) . . ? C34 C29 B1 125.6(6) . . ? C30A C29 B1 123.4(6) . . ? C30A C29 C34A 116.5(8) . . ? C34A C29 B1 117.2(5) . . ? C38 C37 C42 115.8(3) . . ? C38 C37 B1 119.1(3) . . ? C42 C37 B1 124.8(3) . . ? C37 C38 H38 118.6 . . ? C39 C38 C37 122.9(4) . . ? C39 C38 H38 118.6 . . ? C38 C39 C40 119.9(3) . . ? C38 C39 C43 120.1(4) . . ? C40 C39 C43 120.0(3) . . ? C39 C40 H40 120.9 . . ? C41 C40 C39 118.2(3) . . ? C41 C40 H40 120.9 . . ? C40 C41 C42 121.4(3) . . ? C40 C41 C44 119.9(3) . . ? C42 C41 C44 118.7(3) . . ? C37 C42 H42 119.1 . . ? C41 C42 C37 121.7(3) . . ? C41 C42 H42 119.1 . . ? F16 C43 F17 104.5(4) . . ? F16 C43 F18 107.7(4) . . ? F16 C43 C39 114.0(3) . . ? F17 C43 C39 112.2(3) . . ? F18 C43 F17 104.3(4) . . ? F18 C43 C39 113.3(4) . . ? F13 C44 F14 104.9(3) . . ? F13 C44 C41 113.6(3) . . ? F14 C44 C41 111.9(3) . . ? F15 C44 F13 106.7(3) . . ? F15 C44 F14 105.8(3) . . ? F15 C44 C41 113.2(3) . . ? C46 C45 C50 115.3(3) . . ? C46 C45 B1 125.1(3) . . ? C50 C45 B1 119.5(3) . . ? C45 C46 H46 118.7 . . ? C47 C46 C45 122.5(3) . . ? C47 C46 H46 118.7 . . ? C46 C47 C48 120.6(3) . . ? C46 C47 C51 120.4(3) . . ? C48 C47 C51 118.9(3) . . ? C47 C48 H48 121.0 . . ? C49 C48 C47 118.1(3) . . ? C49 C48 H48 121.0 . . ? C48 C49 C52 119.9(3) . . ? C50 C49 C48 120.7(3) . . ? C50 C49 C52 119.4(3) . . ? C45 C50 H50 118.6 . . ? C49 C50 C45 122.7(3) . . ? C49 C50 H50 118.6 . . ? F10 C51 F11 105.0(3) . . ? F10 C51 F12 106.3(3) . . ? F10 C51 C47 114.0(3) . . ? F11 C51 C47 112.4(3) . . ? F12 C51 F11 105.4(3) . . ? F12 C51 C47 113.0(3) . . ? F7 C52 C49 116.4(5) . . ? F7 C52 F8 105.9(6) . . ? F7 C52 F9 108.6(6) . . ? F8 C52 C49 108.4(4) . . ? F9 C52 C49 116.0(5) . . ? F9 C52 F8 99.7(6) . . ? F7A C52 C49 107.0(5) . . ? F8A C52 C49 118.3(5) . . ? F8A C52 F7A 99.5(10) . . ? F8A C52 F9A 120.1(11) . . ? F9A C52 C49 111.1(7) . . ? F9A C52 F7A 96.4(9) . . ? O1 B1 C29 105.3(3) . . ? O1 B1 C37 106.7(3) . . ? O1 B1 C45 108.8(3) . . ? C29 B1 C37 113.3(3) . . ? C29 B1 C45 107.5(3) . . ? C45 B1 C37 114.8(3) . . ? C29 C30 H30 119.5 . . ? C31 C30 C29 121.0(11) . . ? C31 C30 H30 119.5 . . ? C30 C31 C32 124.2(10) . . ? C30 C31 C35 122.8(10) . . ? C32 C31 C35 113.1(10) . . ? C31 C32 H32 122.3 . . ? C33 C32 C31 115.4(10) . . ? C33 C32 H32 122.3 . . ? C32 C33 C34 120.8(9) . . ? C32 C33 C36 118.1(9) . . ? C34 C33 C36 121.0(9) . . ? C29 C34 H34 117.6 . . ? C33 C34 C29 124.8(10) . . ? C33 C34 H34 117.6 . . ? F1 C35 C31 110.2(10) . . ? F2 C35 F1 108.1(10) . . ? F2 C35 F3 108.4(9) . . ? F2 C35 C31 109.0(11) . . ? F3 C35 F1 108.4(12) . . ? F3 C35 C31 112.7(12) . . ? F4 C36 C33 110.2(9) . . ? F5 C36 F4 105.3(9) . . ? F5 C36 F6 106.5(13) . . ? F5 C36 C33 114.8(8) . . ? F6 C36 F4 103.2(11) . . ? F6 C36 C33 115.7(12) . . ? C29 C30A H30A 119.3 . . ? C29 C30A C31A 121.4(10) . . ? C31A C30A H30A 119.3 . . ? C30A C31A C35A 114.5(8) . . ? C32A C31A C30A 119.5(9) . . ? C32A C31A C35A 126.0(9) . . ? C31A C32A H32A 120.4 . . ? C33A C32A C31A 119.2(9) . . ? C33A C32A H32A 120.4 . . ? C32A C33A C36A 123.0(8) . . ? C34A C33A C32A 120.7(8) . . ? C34A C33A C36A 116.3(8) . . ? C29 C34A H34A 119.4 . . ? C33A C34A C29 121.3(8) . . ? C33A C34A H34A 119.4 . . ? F1A C35A F3A 101.2(10) . . ? F1A C35A C31A 116.1(10) . . ? F2A C35A F1A 106.7(10) . . ? F2A C35A F3A 103.8(9) . . ? F2A C35A C31A 114.6(9) . . ? F3A C35A C31A 113.0(10) . . ? F4A C36A C33A 109.9(8) . . ? F5A C36A F4A 107.1(8) . . ? F5A C36A F6A 106.3(10) . . ? F5A C36A C33A 112.2(8) . . ? F6A C36A F4A 110.2(12) . . ? F6A C36A C33A 111.0(11) . . ? H2A O2 H2B 113(3) . . ? B2 O2 H2A 111(3) . . ? B2 O2 H2B 115.4(2) . . ? C54 C53 C58 116.3(3) . . ? C54 C53 B2 125.0(3) . . ? C58 C53 B2 118.7(3) . . ? C53 C54 H54 119.3 . . ? C53 C54 C55 121.4(4) . . ? C55 C54 H54 119.3 . . ? C54 C55 C59 119.9(4) . . ? C56 C55 C54 120.9(4) . . ? C56 C55 C59 119.1(4) . . ? C55 C56 H56 120.6 . . ? C55 C56 C57 118.8(4) . . ? C57 C56 H56 120.6 . . ? C56 C57 C58 120.0(4) . . ? C56 C57 C60 120.5(4) . . ? C58 C57 C60 119.4(4) . . ? C53 C58 H58 118.8 . . ? C57 C58 C53 122.5(4) . . ? C57 C58 H58 118.8 . . ? F19 C59 C55 112.4(9) . . ? F20 C59 C55 117.9(11) . . ? F20 C59 F19 94.3(15) . . ? F21 C59 C55 122.7(12) . . ? F21 C59 F19 104.2(15) . . ? F21 C59 F20 100.9(17) . . ? F19A C59 C55 110.6(5) . . ? F19A C59 F21A 101.6(5) . . ? F20A C59 C55 114.8(5) . . ? F20A C59 F19A 108.7(6) . . ? F20A C59 F21A 107.2(6) . . ? F21A C59 C55 112.9(4) . . ? F22 C60 C57 114.0(6) . . ? F22 C60 F23 114.4(11) . . ? F22 C60 F24 101.5(6) . . ? F23 C60 C57 109.6(6) . . ? F23 C60 F24 105.8(7) . . ? F24 C60 C57 110.9(6) . . ? F22A C60 C57 114.2(10) . . ? F22A C60 F23A 92.2(11) . . ? F22A C60 F24A 117.2(15) . . ? F23A C60 C57 115.1(6) . . ? F24A C60 C57 114.6(10) . . ? F24A C60 F23A 100.5(11) . . ? C62 C61 C66 116.0(3) . . ? C62 C61 B2 125.1(3) . . ? C66 C61 B2 118.7(3) . . ? C61 C62 H62 119.1 . . ? C63 C62 C61 121.7(3) . . ? C63 C62 H62 119.1 . . ? C62 C63 C67 119.1(3) . . ? C64 C63 C62 120.9(3) . . ? C64 C63 C67 120.0(3) . . ? C63 C64 H64 120.9 . . ? C63 C64 C65 118.2(3) . . ? C65 C64 H64 120.9 . . ? C64 C65 C68 118.2(3) . . ? C66 C65 C64 120.9(3) . . ? C66 C65 C68 120.8(3) . . ? C61 C66 H66 118.9 . . ? C65 C66 C61 122.2(3) . . ? C65 C66 H66 118.9 . . ? F31 C67 F32 105.1(3) . . ? F31 C67 C63 112.6(3) . . ? F32 C67 C63 112.0(3) . . ? F33 C67 F31 107.1(3) . . ? F33 C67 F32 105.5(3) . . ? F33 C67 C63 113.9(3) . . ? F34 C68 F35 105.7(3) . . ? F34 C68 F36 107.1(3) . . ? F34 C68 C65 113.3(3) . . ? F35 C68 C65 112.7(3) . . ? F36 C68 F35 104.6(3) . . ? F36 C68 C65 112.8(3) . . ? C70 C69 C74 116.4(3) . . ? C70 C69 B2 123.5(3) . . ? C74 C69 B2 120.1(3) . . ? C69 C70 H70 118.9 . . ? C69 C70 C71 122.1(3) . . ? C71 C70 H70 118.9 . . ? C70 C71 C75 120.3(3) . . ? C72 C71 C70 120.6(3) . . ? C72 C71 C75 119.0(3) . . ? C71 C72 H72 120.6 . . ? C71 C72 C73 118.8(3) . . ? C73 C72 H72 120.6 . . ? C72 C73 C74 120.2(3) . . ? C72 C73 C76 118.5(3) . . ? C74 C73 C76 121.3(4) . . ? C69 C74 H74 119.1 . . ? C73 C74 C69 121.8(3) . . ? C73 C74 H74 119.1 . . ? F28 C75 F30 103.9(3) . . ? F28 C75 C71 112.8(3) . . ? F29 C75 F28 107.7(4) . . ? F29 C75 F30 105.4(4) . . ? F29 C75 C71 113.2(4) . . ? F30 C75 C71 113.1(3) . . ? F25 C76 C73 113.1(4) . . ? F26 C76 F25 102.0(4) . . ? F26 C76 F27 106.0(4) . . ? F26 C76 C73 113.6(4) . . ? F27 C76 F25 105.5(4) . . ? F27 C76 C73 115.3(4) . . ? O2 B2 C53 102.9(3) . . ? O2 B2 C61 107.7(3) . . ? O2 B2 C69 108.4(3) . . ? C61 B2 C53 114.8(3) . . ? C61 B2 C69 113.7(3) . . ? C69 B2 C53 108.6(3) . . ? 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 Fe1 C2 2.036(4) . ? Fe1 C3 2.044(4) . ? Fe1 C4 2.066(4) . ? Fe1 C5 2.052(4) . ? Fe1 C6 2.024(4) . ? Fe1 C7 2.044(5) . ? Fe1 C8 2.028(5) . ? Fe1 C9 2.038(5) . ? Fe1 C10 2.055(4) . ? Fe1 C11 2.058(5) . ? Fe2 C12 2.038(4) . ? Fe2 C13 2.041(4) . ? Fe2 C14 2.056(4) . ? Fe2 C15 2.056(5) . ? Fe2 C16 2.040(4) . ? Fe2 C17 2.049(4) . ? Fe2 C18 2.066(4) . ? Fe2 C19 2.051(4) . ? Fe2 C20 2.035(4) . ? Fe2 C21 2.038(4) . ? O3 C25 1.374(4) . ? O3 C28 1.452(6) . ? C1 C2 1.435(5) . ? C1 C12 1.426(5) . ? C1 C22 1.476(5) . ? C2 C3 1.436(5) . ? C2 C6 1.443(5) . ? C3 H3 0.9500 . ? C3 C4 1.410(5) . ? C4 H4 0.9500 . ? C4 C5 1.406(5) . ? C5 H5 0.9500 . ? C5 C6 1.399(5) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C7 C8 1.397(7) . ? C7 C11 1.411(6) . ? C8 H8 0.9500 . ? C8 C9 1.404(7) . ? C9 H9 0.9500 . ? C9 C10 1.421(7) . ? C10 H10 0.9500 . ? C10 C11 1.423(7) . ? C11 H11 0.9500 . ? C12 C13 1.452(6) . ? C12 C16 1.443(5) . ? C13 H13 0.9500 . ? C13 C14 1.423(6) . ? C14 H14 0.9500 . ? C14 C15 1.409(6) . ? C15 H15 0.9500 . ? C15 C16 1.394(6) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C17 C18 1.419(6) . ? C17 C21 1.409(6) . ? C18 H18 0.9500 . ? C18 C19 1.401(6) . ? C19 H19 0.9500 . ? C19 C20 1.398(5) . ? C20 H20 0.9500 . ? C20 C21 1.407(6) . ? C21 H21 0.9500 . ? C22 C23 1.400(6) . ? C22 C27 1.393(5) . ? C23 H23 0.9500 . ? C23 C24 1.374(5) . ? C24 H24 0.9500 . ? C24 C25 1.383(6) . ? C25 C26 1.383(6) . ? C26 H26 0.9500 . ? C26 C27 1.380(5) . ? C27 H27 0.9500 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? F10 C51 1.330(5) . ? F11 C51 1.349(5) . ? F12 C51 1.337(4) . ? F13 C44 1.348(4) . ? F14 C44 1.349(4) . ? F15 C44 1.334(4) . ? F16 C43 1.313(5) . ? F17 C43 1.339(5) . ? F18 C43 1.325(5) . ? O1 H1A 0.88(6) . ? O1 H1B 1.232(3) . ? O1 B1 1.566(4) . ? C29 B1 1.608(6) . ? C29 C30 1.414(10) . ? C29 C34 1.417(9) . ? C29 C30A 1.398(10) . ? C29 C34A 1.415(9) . ? C37 C38 1.395(5) . ? C37 C42 1.396(5) . ? C37 B1 1.621(5) . ? C38 H38 0.9500 . ? C38 C39 1.392(5) . ? C39 C40 1.395(5) . ? C39 C43 1.487(6) . ? C40 H40 0.9500 . ? C40 C41 1.374(5) . ? C41 C42 1.394(5) . ? C41 C44 1.490(5) . ? C42 H42 0.9500 . ? C45 C46 1.393(5) . ? C45 C50 1.408(5) . ? C45 B1 1.619(5) . ? C46 H46 0.9500 . ? C46 C47 1.389(5) . ? C47 C48 1.392(5) . ? C47 C51 1.483(5) . ? C48 H48 0.9500 . ? C48 C49 1.384(5) . ? C49 C50 1.380(5) . ? C49 C52 1.494(5) . ? C50 H50 0.9500 . ? C52 F7 1.230(7) . ? C52 F8 1.423(7) . ? C52 F9 1.304(9) . ? C52 F7A 1.446(11) . ? C52 F8A 1.227(8) . ? C52 F9A 1.306(14) . ? F1 C35 1.337(12) . ? F2 C35 1.303(11) . ? F3 C35 1.328(11) . ? F4 C36 1.348(11) . ? F5 C36 1.317(11) . ? F6 C36 1.331(11) . ? C30 H30 0.9500 . ? C30 C31 1.387(11) . ? C31 C32 1.389(11) . ? C31 C35 1.504(11) . ? C32 H32 0.9500 . ? C32 C33 1.378(11) . ? C33 C34 1.383(10) . ? C33 C36 1.480(10) . ? C34 H34 0.9500 . ? F1A C35A 1.350(11) . ? F2A C35A 1.299(10) . ? F3A C35A 1.355(11) . ? F4A C36A 1.346(11) . ? F5A C36A 1.322(11) . ? F6A C36A 1.322(11) . ? C30A H30A 0.9500 . ? C30A C31A 1.408(10) . ? C31A C32A 1.402(10) . ? C31A C35A 1.504(10) . ? C32A H32A 0.9500 . ? C32A C33A 1.391(10) . ? C33A C34A 1.380(10) . ? C33A C36A 1.509(10) . ? C34A H34A 0.9500 . ? F25 C76 1.337(6) . ? F26 C76 1.311(5) . ? F27 C76 1.312(5) . ? F28 C75 1.305(4) . ? F29 C75 1.303(5) . ? F30 C75 1.344(5) . ? F31 C67 1.339(4) . ? F32 C67 1.340(4) . ? F33 C67 1.321(4) . ? F34 C68 1.326(4) . ? F35 C68 1.343(5) . ? F36 C68 1.337(4) . ? O2 H2A 0.81(5) . ? O2 H2B 1.228(2) . ? O2 B2 1.559(4) . ? C53 C54 1.391(5) . ? C53 C58 1.391(5) . ? C53 B2 1.627(5) . ? C54 H54 0.9500 . ? C54 C55 1.394(5) . ? C55 C56 1.370(6) . ? C55 C59 1.478(6) . ? C56 H56 0.9500 . ? C56 C57 1.383(6) . ? C57 C58 1.384(5) . ? C57 C60 1.510(6) . ? C58 H58 0.9500 . ? C59 F19 1.365(15) . ? C59 F20 1.324(17) . ? C59 F21 1.301(15) . ? C59 F19A 1.324(7) . ? C59 F20A 1.287(7) . ? C59 F21A 1.326(6) . ? C60 F22 1.273(8) . ? C60 F23 1.293(8) . ? C60 F24 1.349(8) . ? C60 F22A 1.314(13) . ? C60 F23A 1.340(12) . ? C60 F24A 1.315(14) . ? C61 C62 1.401(5) . ? C61 C66 1.409(5) . ? C61 B2 1.623(5) . ? C62 H62 0.9500 . ? C62 C63 1.397(5) . ? C63 C64 1.382(5) . ? C63 C67 1.490(5) . ? C64 H64 0.9500 . ? C64 C65 1.392(5) . ? C65 C66 1.377(5) . ? C65 C68 1.481(5) . ? C66 H66 0.9500 . ? C69 C70 1.392(5) . ? C69 C74 1.401(5) . ? C69 B2 1.626(5) . ? C70 H70 0.9500 . ? C70 C71 1.393(5) . ? C71 C72 1.377(5) . ? C71 C75 1.487(5) . ? C72 H72 0.9500 . ? C72 C73 1.390(5) . ? C73 C74 1.397(5) . ? C73 C76 1.465(5) . ? C74 H74 0.9500 . ? 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 Fe1 C2 C3 C4 -60.2(3) . . . . ? Fe1 C2 C6 C5 60.7(3) . . . . ? Fe1 C3 C4 C5 -58.4(3) . . . . ? Fe1 C4 C5 C6 -58.4(3) . . . . ? Fe1 C5 C6 C2 -59.8(3) . . . . ? Fe1 C7 C8 C9 60.6(3) . . . . ? Fe1 C7 C11 C10 -59.6(3) . . . . ? Fe1 C8 C9 C10 59.7(3) . . . . ? Fe1 C9 C10 C11 59.7(3) . . . . ? Fe1 C10 C11 C7 59.4(3) . . . . ? Fe2 C12 C13 C14 60.1(3) . . . . ? Fe2 C12 C16 C15 -60.3(3) . . . . ? Fe2 C13 C14 C15 59.2(3) . . . . ? Fe2 C14 C15 C16 58.3(3) . . . . ? Fe2 C15 C16 C12 59.3(3) . . . . ? Fe2 C17 C18 C19 -58.8(3) . . . . ? Fe2 C17 C21 C20 59.9(3) . . . . ? Fe2 C18 C19 C20 -59.6(3) . . . . ? Fe2 C19 C20 C21 -59.8(3) . . . . ? Fe2 C20 C21 C17 -60.2(3) . . . . ? O3 C25 C26 C27 -178.5(3) . . . . ? C1 C2 C3 Fe1 -110.7(4) . . . . ? C1 C2 C3 C4 -170.9(4) . . . . ? C1 C2 C6 Fe1 110.7(4) . . . . ? C1 C2 C6 C5 171.4(4) . . . . ? C1 C12 C13 Fe2 104.4(4) . . . . ? C1 C12 C13 C14 164.5(4) . . . . ? C1 C12 C16 Fe2 -103.1(4) . . . . ? C1 C12 C16 C15 -163.4(4) . . . . ? C1 C22 C23 C24 -179.5(4) . . . . ? C1 C22 C27 C26 178.4(4) . . . . ? C2 C1 C12 Fe2 -75.7(4) . . . . ? C2 C1 C12 C13 -154.8(4) . . . . ? C2 C1 C12 C16 5.3(7) . . . . ? C2 C1 C22 C23 46.3(5) . . . . ? C2 C1 C22 C27 -132.8(4) . . . . ? C2 C3 C4 Fe1 59.2(3) . . . . ? C2 C3 C4 C5 0.7(5) . . . . ? C3 C2 C6 Fe1 -59.9(3) . . . . ? C3 C2 C6 C5 0.8(4) . . . . ? C3 C4 C5 Fe1 58.2(3) . . . . ? C3 C4 C5 C6 -0.3(5) . . . . ? C4 C5 C6 Fe1 59.5(3) . . . . ? C4 C5 C6 C2 -0.3(5) . . . . ? C6 C2 C3 Fe1 59.3(3) . . . . ? C6 C2 C3 C4 -0.9(4) . . . . ? C7 C8 C9 Fe1 -60.8(3) . . . . ? C7 C8 C9 C10 -1.1(6) . . . . ? C8 C7 C11 Fe1 58.6(3) . . . . ? C8 C7 C11 C10 -1.0(5) . . . . ? C8 C9 C10 Fe1 -59.1(3) . . . . ? C8 C9 C10 C11 0.5(5) . . . . ? C9 C10 C11 Fe1 -59.1(3) . . . . ? C9 C10 C11 C7 0.3(5) . . . . ? C11 C7 C8 Fe1 -59.3(3) . . . . ? C11 C7 C8 C9 1.3(5) . . . . ? C12 C1 C2 Fe1 -77.5(4) . . . . ? C12 C1 C2 C3 8.5(7) . . . . ? C12 C1 C2 C6 -159.9(4) . . . . ? C12 C1 C22 C23 -133.5(4) . . . . ? C12 C1 C22 C27 47.4(5) . . . . ? C12 C13 C14 Fe2 -59.4(3) . . . . ? C12 C13 C14 C15 -0.2(5) . . . . ? C13 C12 C16 Fe2 59.4(3) . . . . ? C13 C12 C16 C15 -0.9(5) . . . . ? C13 C14 C15 Fe2 -58.6(3) . . . . ? C13 C14 C15 C16 -0.4(5) . . . . ? C14 C15 C16 Fe2 -58.6(3) . . . . ? C14 C15 C16 C12 0.8(5) . . . . ? C16 C12 C13 Fe2 -59.5(3) . . . . ? C16 C12 C13 C14 0.7(5) . . . . ? C17 C18 C19 Fe2 58.6(3) . . . . ? C17 C18 C19 C20 -1.0(5) . . . . ? C18 C17 C21 Fe2 -60.5(3) . . . . ? C18 C17 C21 C20 -0.6(5) . . . . ? C18 C19 C20 Fe2 60.4(3) . . . . ? C18 C19 C20 C21 0.6(5) . . . . ? C19 C20 C21 Fe2 60.2(3) . . . . ? C19 C20 C21 C17 0.0(5) . . . . ? C21 C17 C18 Fe2 59.8(3) . . . . ? C21 C17 C18 C19 1.0(5) . . . . ? C22 C1 C2 Fe1 102.7(4) . . . . ? C22 C1 C2 C3 -171.3(4) . . . . ? C22 C1 C2 C6 20.3(6) . . . . ? C22 C1 C12 Fe2 104.1(3) . . . . ? C22 C1 C12 C13 25.0(5) . . . . ? C22 C1 C12 C16 -174.9(4) . . . . ? C22 C23 C24 C25 2.5(6) . . . . ? C23 C22 C27 C26 -0.7(6) . . . . ? C23 C24 C25 O3 177.6(4) . . . . ? C23 C24 C25 C26 -3.5(6) . . . . ? C24 C25 C26 C27 2.5(6) . . . . ? C25 C26 C27 C22 -0.3(6) . . . . ? C27 C22 C23 C24 -0.4(6) . . . . ? C28 O3 C25 C24 -1.9(5) . . . . ? C28 O3 C25 C26 179.2(4) . . . . ? C29 C30 C31 C32 -9(3) . . . . ? C29 C30 C31 C35 169.9(17) . . . . ? C29 C30A C31A C32A 5(3) . . . . ? C29 C30A C31A C35A -174.2(16) . . . . ? C37 C38 C39 C40 0.5(5) . . . . ? C37 C38 C39 C43 -178.8(4) . . . . ? C38 C37 C42 C41 -2.3(5) . . . . ? C38 C37 B1 O1 60.4(4) . . . . ? C38 C37 B1 C29 -54.9(4) . . . . ? C38 C37 B1 C45 -178.9(3) . . . . ? C38 C39 C40 C41 -0.3(5) . . . . ? C38 C39 C43 F16 -24.9(6) . . . . ? C38 C39 C43 F17 93.7(4) . . . . ? C38 C39 C43 F18 -148.6(4) . . . . ? C39 C40 C41 C42 -1.3(5) . . . . ? C39 C40 C41 C44 176.6(3) . . . . ? C40 C39 C43 F16 155.9(4) . . . . ? C40 C39 C43 F17 -85.5(5) . . . . ? C40 C39 C43 F18 32.2(5) . . . . ? C40 C41 C42 C37 2.7(5) . . . . ? C40 C41 C44 F13 135.4(3) . . . . ? C40 C41 C44 F14 -106.0(4) . . . . ? C40 C41 C44 F15 13.5(5) . . . . ? C42 C37 C38 C39 0.8(5) . . . . ? C42 C37 B1 O1 -113.4(4) . . . . ? C42 C37 B1 C29 131.2(3) . . . . ? C42 C37 B1 C45 7.2(5) . . . . ? C42 C41 C44 F13 -46.6(4) . . . . ? C42 C41 C44 F14 72.0(4) . . . . ? C42 C41 C44 F15 -168.6(3) . . . . ? C43 C39 C40 C41 179.0(4) . . . . ? C44 C41 C42 C37 -175.3(3) . . . . ? C45 C46 C47 C48 -1.5(6) . . . . ? C45 C46 C47 C51 -177.9(4) . . . . ? C46 C45 C50 C49 0.1(5) . . . . ? C46 C45 B1 O1 -1.9(5) . . . . ? C46 C45 B1 C29 111.6(4) . . . . ? C46 C45 B1 C37 -121.3(4) . . . . ? C46 C47 C48 C49 1.8(6) . . . . ? C46 C47 C51 F10 -154.0(4) . . . . ? C46 C47 C51 F11 86.6(5) . . . . ? C46 C47 C51 F12 -32.4(5) . . . . ? C47 C48 C49 C50 -1.2(6) . . . . ? C47 C48 C49 C52 177.6(4) . . . . ? C48 C47 C51 F10 29.6(5) . . . . ? C48 C47 C51 F11 -89.8(4) . . . . ? C48 C47 C51 F12 151.1(4) . . . . ? C48 C49 C50 C45 0.2(6) . . . . ? C48 C49 C52 F7 129.8(9) . . . . ? C48 C49 C52 F8 -111.0(6) . . . . ? C48 C49 C52 F9 0.1(9) . . . . ? C48 C49 C52 F7A 76.7(12) . . . . ? C48 C49 C52 F8A -172.2(14) . . . . ? C48 C49 C52 F9A -27.4(12) . . . . ? C50 C45 C46 C47 0.5(5) . . . . ? C50 C45 B1 O1 -177.5(3) . . . . ? C50 C45 B1 C29 -64.0(4) . . . . ? C50 C45 B1 C37 63.0(5) . . . . ? C50 C49 C52 F7 -51.4(10) . . . . ? C50 C49 C52 F8 67.8(7) . . . . ? C50 C49 C52 F9 179.0(7) . . . . ? C50 C49 C52 F7A -104.5(11) . . . . ? C50 C49 C52 F8A 6.7(15) . . . . ? C50 C49 C52 F9A 151.4(11) . . . . ? C51 C47 C48 C49 178.3(4) . . . . ? C52 C49 C50 C45 -178.6(4) . . . . ? B1 C29 C30 C31 -175.0(16) . . . . ? B1 C29 C34 C33 176.1(10) . . . . ? B1 C29 C30A C31A -172.9(14) . . . . ? B1 C29 C34A C33A 175.7(9) . . . . ? B1 C37 C38 C39 -173.6(3) . . . . ? B1 C37 C42 C41 171.7(3) . . . . ? B1 C45 C46 C47 -175.3(4) . . . . ? B1 C45 C50 C49 176.2(4) . . . . ? C30 C29 B1 O1 -144.5(13) . . . . ? C30 C29 B1 C37 -28.3(14) . . . . ? C30 C29 B1 C45 99.6(13) . . . . ? C30 C29 C34 C33 -14(2) . . . . ? C30 C31 C32 C33 0(2) . . . . ? C30 C31 C35 F1 30(2) . . . . ? C30 C31 C35 F2 148.4(19) . . . . ? C30 C31 C35 F3 -91(2) . . . . ? C31 C32 C33 C34 0.9(18) . . . . ? C31 C32 C33 C36 178.8(13) . . . . ? C32 C31 C35 F1 -151.3(13) . . . . ? C32 C31 C35 F2 -32.8(17) . . . . ? C32 C31 C35 F3 87.6(16) . . . . ? C32 C33 C34 C29 6(2) . . . . ? C32 C33 C36 F4 28.5(13) . . . . ? C32 C33 C36 F5 -90.2(14) . . . . ? C32 C33 C36 F6 145.1(15) . . . . ? C34 C29 B1 O1 25.0(9) . . . . ? C34 C29 B1 C37 141.1(8) . . . . ? C34 C29 B1 C45 -91.0(9) . . . . ? C34 C29 C30 C31 14(3) . . . . ? C34 C33 C36 F4 -153.6(11) . . . . ? C34 C33 C36 F5 87.7(15) . . . . ? C34 C33 C36 F6 -36.9(19) . . . . ? C35 C31 C32 C33 -178.4(12) . . . . ? C36 C33 C34 C29 -171.5(11) . . . . ? C30A C29 B1 O1 -159.4(12) . . . . ? C30A C29 B1 C37 -43.3(13) . . . . ? C30A C29 B1 C45 84.6(12) . . . . ? C30A C29 C34A C33A 14.3(18) . . . . ? C30A C31A C32A C33A 1(2) . . . . ? C30A C31A C35A F1A 51(2) . . . . ? C30A C31A C35A F2A 176.0(16) . . . . ? C30A C31A C35A F3A -65.4(18) . . . . ? C31A C32A C33A C34A 0.5(17) . . . . ? C31A C32A C33A C36A -179.2(12) . . . . ? C32A C31A C35A F1A -128.8(15) . . . . ? C32A C31A C35A F2A -4(2) . . . . ? C32A C31A C35A F3A 115.0(15) . . . . ? C32A C33A C34A C29 -8.4(17) . . . . ? C32A C33A C36A F4A -8.0(15) . . . . ? C32A C33A C36A F5A -127.0(10) . . . . ? C32A C33A C36A F6A 114.2(13) . . . . ? C34A C29 B1 O1 40.6(8) . . . . ? C34A C29 B1 C37 156.8(7) . . . . ? C34A C29 B1 C45 -75.3(8) . . . . ? C34A C29 C30A C31A -13(2) . . . . ? C34A C33A C36A F4A 172.3(11) . . . . ? C34A C33A C36A F5A 53.2(13) . . . . ? C34A C33A C36A F6A -65.5(15) . . . . ? C35A C31A C32A C33A -179.4(13) . . . . ? C36A C33A C34A C29 171.3(11) . . . . ? C53 C54 C55 C56 -2.9(6) . . . . ? C53 C54 C55 C59 -179.6(4) . . . . ? C54 C53 C58 C57 0.4(5) . . . . ? C54 C53 B2 O2 -133.5(3) . . . . ? C54 C53 B2 C61 -16.8(5) . . . . ? C54 C53 B2 C69 111.7(4) . . . . ? C54 C55 C56 C57 2.3(6) . . . . ? C54 C55 C59 F19 -32.9(14) . . . . ? C54 C55 C59 F20 75.2(16) . . . . ? C54 C55 C59 F21 -158.4(17) . . . . ? C54 C55 C59 F19A -95.2(6) . . . . ? C54 C55 C59 F20A 28.3(8) . . . . ? C54 C55 C59 F21A 151.7(5) . . . . ? C55 C56 C57 C58 -0.5(6) . . . . ? C55 C56 C57 C60 -178.9(4) . . . . ? C56 C55 C59 F19 150.3(13) . . . . ? C56 C55 C59 F20 -101.6(16) . . . . ? C56 C55 C59 F21 24.8(18) . . . . ? C56 C55 C59 F19A 88.0(6) . . . . ? C56 C55 C59 F20A -148.5(7) . . . . ? C56 C55 C59 F21A -25.1(7) . . . . ? C56 C57 C58 C53 -0.8(6) . . . . ? C56 C57 C60 F22 115.1(8) . . . . ? C56 C57 C60 F23 -115.2(13) . . . . ? C56 C57 C60 F24 1.3(9) . . . . ? C56 C57 C60 F22A 97.3(14) . . . . ? C56 C57 C60 F23A -157.8(9) . . . . ? C56 C57 C60 F24A -41.9(17) . . . . ? C58 C53 C54 C55 1.5(5) . . . . ? C58 C53 B2 O2 46.8(4) . . . . ? C58 C53 B2 C61 163.5(3) . . . . ? C58 C53 B2 C69 -67.9(4) . . . . ? C58 C57 C60 F22 -63.4(9) . . . . ? C58 C57 C60 F23 66.4(14) . . . . ? C58 C57 C60 F24 -177.2(7) . . . . ? C58 C57 C60 F22A -81.2(14) . . . . ? C58 C57 C60 F23A 23.8(11) . . . . ? C58 C57 C60 F24A 139.7(17) . . . . ? C59 C55 C56 C57 179.1(4) . . . . ? C60 C57 C58 C53 177.6(4) . . . . ? C61 C62 C63 C64 -0.6(6) . . . . ? C61 C62 C63 C67 -177.7(3) . . . . ? C62 C61 C66 C65 0.6(5) . . . . ? C62 C61 B2 O2 -113.3(4) . . . . ? C62 C61 B2 C53 132.8(4) . . . . ? C62 C61 B2 C69 6.8(5) . . . . ? C62 C63 C64 C65 0.0(5) . . . . ? C62 C63 C67 F31 -163.1(3) . . . . ? C62 C63 C67 F32 78.7(4) . . . . ? C62 C63 C67 F33 -40.9(5) . . . . ? C63 C64 C65 C66 0.9(5) . . . . ? C63 C64 C65 C68 179.5(3) . . . . ? C64 C63 C67 F31 19.8(5) . . . . ? C64 C63 C67 F32 -98.3(4) . . . . ? C64 C63 C67 F33 142.1(4) . . . . ? C64 C65 C66 C61 -1.3(6) . . . . ? C64 C65 C68 F34 159.1(4) . . . . ? C64 C65 C68 F35 -80.9(4) . . . . ? C64 C65 C68 F36 37.2(5) . . . . ? C66 C61 C62 C63 0.3(5) . . . . ? C66 C61 B2 O2 61.5(4) . . . . ? C66 C61 B2 C53 -52.4(4) . . . . ? C66 C61 B2 C69 -178.4(3) . . . . ? C66 C65 C68 F34 -22.3(5) . . . . ? C66 C65 C68 F35 97.6(4) . . . . ? C66 C65 C68 F36 -144.2(3) . . . . ? C67 C63 C64 C65 177.0(3) . . . . ? C68 C65 C66 C61 -179.8(3) . . . . ? C69 C70 C71 C72 -1.3(6) . . . . ? C69 C70 C71 C75 -178.9(4) . . . . ? C70 C69 C74 C73 1.5(5) . . . . ? C70 C69 B2 O2 -10.6(5) . . . . ? C70 C69 B2 C53 100.5(4) . . . . ? C70 C69 B2 C61 -130.3(4) . . . . ? C70 C71 C72 C73 1.7(6) . . . . ? C70 C71 C75 F28 -36.7(6) . . . . ? C70 C71 C75 F29 86.0(5) . . . . ? C70 C71 C75 F30 -154.3(4) . . . . ? C71 C72 C73 C74 -0.5(6) . . . . ? C71 C72 C73 C76 180.0(4) . . . . ? C72 C71 C75 F28 145.7(4) . . . . ? C72 C71 C75 F29 -91.6(5) . . . . ? C72 C71 C75 F30 28.1(5) . . . . ? C72 C73 C74 C69 -1.1(6) . . . . ? C72 C73 C76 F25 65.8(5) . . . . ? C72 C73 C76 F26 -49.9(6) . . . . ? C72 C73 C76 F27 -172.7(4) . . . . ? C74 C69 C70 C71 -0.3(5) . . . . ? C74 C69 B2 O2 172.0(3) . . . . ? C74 C69 B2 C53 -76.9(4) . . . . ? C74 C69 B2 C61 52.3(4) . . . . ? C74 C73 C76 F25 -113.7(5) . . . . ? C74 C73 C76 F26 130.6(5) . . . . ? C74 C73 C76 F27 7.9(7) . . . . ? C75 C71 C72 C73 179.3(4) . . . . ? C76 C73 C74 C69 178.4(4) . . . . ? B2 C53 C54 C55 -178.2(3) . . . . ? B2 C53 C58 C57 -180.0(3) . . . . ? B2 C61 C62 C63 175.2(3) . . . . ? B2 C61 C66 C65 -174.6(3) . . . . ? B2 C69 C70 C71 -177.8(3) . . . . ? B2 C69 C74 C73 179.1(3) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.000 849.3 262.1 '6 CH2Cl2'