#------------------------------------------------------------------------------ #$Date: 2016-02-16 01:10:39 +0000 (Tue, 16 Feb 2016) $ #$Revision: 176453 $ #$URL: svn://www.crystallography.net/cod/cif/7/10/88/7108848.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_7108848 loop_ _publ_author_name 'Erkan Firinci' 'Joshua I. Bates' 'Ian M. Riddlestone' 'Nicholas Phillips' 'Simon Aldridge' _publ_section_title ; Coordinative trapping of the boron beta-diketiminato system [B(NMesCMe)2CH] via metal-templated synthesis ; _journal_name_full Chem.Commun. _journal_page_first 1509 _journal_paper_doi 10.1039/c3cc38073d _journal_volume 49 _journal_year 2012 _chemical_formula_moiety 'C32 H12 B F24, C35 H44 B Fe N2 O2' _chemical_formula_sum 'C67 H56 B2 F24 Fe N2 O2' _chemical_formula_weight 1454.61 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_creation_date 12-07-13 _audit_creation_method CRYSTALS_ver_14.23 _cell_angle_alpha 87.9149(9) _cell_angle_beta 87.6232(9) _cell_angle_gamma 78.9774(10) _cell_formula_units_Z 2 _cell_length_a 12.1918(3) _cell_length_b 16.3393(4) _cell_length_c 17.0192(5) _cell_measurement_reflns_used 13511 _cell_measurement_temperature 150 _cell_measurement_theta_max 27 _cell_measurement_theta_min 5 _cell_volume 3323.51(15) _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.036 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 50955 _diffrn_reflns_theta_full 25.171 _diffrn_reflns_theta_max 27.066 _diffrn_reflns_theta_min 5.121 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.340 _exptl_absorpt_correction_T_max 0.93 _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.453 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1480 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _refine_diff_density_max 1.02 _refine_diff_density_min -0.89 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.8912 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 995 _refine_ls_number_reflns 14457 _refine_ls_number_restraints 648 _refine_ls_R_factor_all 0.1026 _refine_ls_R_factor_gt 0.0714 _refine_ls_shift/su_max 0.0096230 _refine_ls_shift/su_mean 0.0001931 _refine_ls_structure_factor_coef Fsqd _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: 18.5 26.1 11.8 2.71 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1827 _refine_ls_wR_factor_gt 0.1546 _refine_ls_wR_factor_ref 0.1827 _reflns_limit_h_max 15 _reflns_limit_h_min -15 _reflns_limit_k_max 20 _reflns_limit_k_min -20 _reflns_limit_l_max 21 _reflns_limit_l_min 0 _reflns_number_gt 10180 _reflns_number_total 14458 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 2.76 _oxford_diffrn_Wilson_scale 12.53 _oxford_refine_ls_r_factor_ref 0.1026 _oxford_refine_ls_scale 0.3242(3) _oxford_reflns_number_all 14458 _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _oxford_structure_analysis_title 063efnp12 _cod_data_source_file c3cc38073d.txt _cod_data_source_block 4 _cod_depositor_comments ; The following automatic conversions were performed: '_atom_sites_solution_primary' value 'Direct' changed to 'direct' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'P -1 ' _cod_original_formula_sum 'C67 H56 B2 F24 Fe1 N2 O2' _cod_database_code 7108848 #BEGIN Tags that were not found in dictionaries: _iucr_refine_instruction_details_constraints ; BLOCK SCALE X'S, U'S EQUIV PART(1001,OCC) PART(1002,OCC) WEIGHT -1 PART(1002,OCC) EQUIV PART(2001,OCC) PART(2002,OCC) WEIGHT -1 PART(2002,OCC) EQUIV PART(3001,OCC) PART(3002,OCC) WEIGHT -1 PART(3002,OCC) EQUIV PART(4001,OCC) PART(4002,OCC) WEIGHT -1 PART(4002,OCC) END ; _iucr_refine_instruction_details_restraints ; SAME C(77) F(300) F(301) F(302) AND CONT C(77) F(301) F(302) F(300) AND CONT C(77) F(302) F(300) F(301) AND CONT C(77) F(303) F(304) F(305) AND CONT C(77) F(304) F(305) F(303) AND CONT C(77) F(305) F(303) F(304) SIMU 0.01 C(77) F(300) F(301) F(302) AND CONT C(77) F(301) F(302) F(300) AND CONT C(77) F(302) F(300) F(301) AND CONT C(77) F(303) F(304) F(305) AND CONT C(77) F(304) F(305) F(303) AND CONT C(77) F(305) F(303) F(304) DELU 0.01 C(77) F(300) F(301) F(302) AND CONT C(77) F(301) F(302) F(300) AND CONT C(77) F(302) F(300) F(301) AND CONT C(77) F(303) F(304) F(305) AND CONT C(77) F(304) F(305) F(303) AND CONT C(77) F(305) F(303) F(304) SAME C(95) F(400) F(401) F(402) AND CONT C(95) F(401) F(402) F(400) AND CONT C(95) F(402) F(400) F(401) AND CONT C(95) F(403) F(404) F(405) AND CONT C(95) F(404) F(405) F(403) AND CONT C(95) F(405) F(403) F(404) SIMU 0.01 C(95) F(400) F(401) F(402) AND CONT C(95) F(401) F(402) F(400) AND CONT C(95) F(402) F(400) F(401) AND CONT C(95) F(403) F(404) F(405) AND CONT C(95) F(404) F(405) F(403) AND CONT C(95) F(405) F(403) F(404) DELU 0.01 C(95) F(400) F(401) F(402) AND CONT C(95) F(401) F(402) F(400) AND CONT C(95) F(402) F(400) F(401) AND CONT C(95) F(403) F(404) F(405) AND CONT C(95) F(404) F(405) F(403) AND CONT C(95) F(405) F(403) F(404) SAME C(81) F(500) F(501) F(502) AND CONT C(81) F(501) F(502) F(500) AND CONT C(81) F(502) F(500) F(501) AND CONT C(81) F(503) F(504) F(505) AND CONT C(81) F(504) F(505) F(503) AND CONT C(81) F(505) F(503) F(504) SIMU 0.01 C(81) F(500) F(501) F(502) AND CONT C(81) F(501) F(502) F(500) AND CONT C(81) F(502) F(500) F(501) AND CONT C(81) F(503) F(504) F(505) AND CONT C(81) F(504) F(505) F(503) AND CONT C(81) F(505) F(503) F(504) DELU 0.01 C(81) F(500) F(501) F(502) AND CONT C(81) F(501) F(502) F(500) AND CONT C(81) F(502) F(500) F(501) AND CONT C(81) F(503) F(504) F(505) AND CONT C(81) F(504) F(505) F(503) AND CONT C(81) F(505) F(503) F(504) SAME C(67) F(600) F(601) F(602) AND CONT C(67) F(601) F(602) F(600) AND CONT C(67) F(602) F(600) F(601) AND CONT C(67) F(603) F(604) F(605) AND CONT C(67) F(604) F(605) F(603) AND CONT C(67) F(605) F(603) F(604) SIMU 0.01 C(67) F(600) F(601) F(602) AND CONT C(67) F(601) F(602) F(600) AND CONT C(67) F(602) F(600) F(601) AND CONT C(67) F(603) F(604) F(605) AND CONT C(67) F(604) F(605) F(603) AND CONT C(67) F(605) F(603) F(604) DELU 0.01 C(67) F(600) F(601) F(602) AND CONT C(67) F(601) F(602) F(600) AND CONT C(67) F(602) F(600) F(601) AND CONT C(67) F(603) F(604) F(605) AND CONT C(67) F(604) F(605) F(603) AND CONT C(67) F(605) F(603) F(604) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group F600 F 0.4323(6) 0.0691(4) 0.1038(3) 0.0703 0.707(14) Uani D P 4 1 F601 F 0.4816(5) 0.0949(5) -0.0145(3) 0.0793 0.707(14) Uani D P 4 1 F602 F 0.3368(4) 0.1702(3) 0.0385(5) 0.0740 0.707(14) Uani D P 4 1 F603 F 0.4785(13) 0.0538(4) 0.0803(9) 0.0784 0.293(14) Uani D P 4 2 F604 F 0.4534(12) 0.1271(9) -0.0254(4) 0.0634 0.293(14) Uani D P 4 2 F605 F 0.3326(5) 0.1473(10) 0.0686(8) 0.0699 0.293(14) Uani D P 4 2 F500 F 0.6388(10) 0.5490(5) 0.0278(5) 0.0761 0.53(2) Uani D P 3 1 F501 F 0.6228(11) 0.6741(6) 0.0676(5) 0.0756 0.53(2) Uani D P 3 1 F502 F 0.4786(6) 0.6313(8) 0.0296(5) 0.0641 0.53(2) Uani D P 3 1 F503 F 0.6708(7) 0.5720(8) 0.0398(5) 0.0715 0.47(2) Uani D P 3 2 F504 F 0.5754(13) 0.6900(4) 0.0741(5) 0.0723 0.47(2) Uani D P 3 2 F505 F 0.4974(8) 0.6027(7) 0.0164(5) 0.0633 0.47(2) Uani D P 3 2 F400 F 0.4542(10) 0.1289(6) 0.5118(6) 0.0730 0.320(12) Uani D P 2 1 F401 F 0.6073(7) 0.0597(5) 0.4681(8) 0.0584 0.320(12) Uani D P 2 1 F402 F 0.4655(11) 0.0863(6) 0.3952(6) 0.0665 0.320(12) Uani D P 2 1 F403 F 0.5077(6) 0.1263(3) 0.5275(2) 0.0658 0.680(12) Uani D P 2 2 F404 F 0.5922(5) 0.0484(3) 0.4375(4) 0.0693 0.680(12) Uani D P 2 2 F405 F 0.4227(5) 0.1073(4) 0.4245(4) 0.0800 0.680(12) Uani D P 2 2 F300 F 0.4510(8) 0.7291(3) 0.3338(4) 0.0832 0.437(8) Uani D P 1 1 F301 F 0.5690(6) 0.6424(5) 0.3963(5) 0.0923 0.437(8) Uani D P 1 1 F302 F 0.3991(8) 0.6367(5) 0.4062(5) 0.0890 0.437(8) Uani D P 1 1 F303 F 0.5199(6) 0.7168(4) 0.3503(4) 0.0932 0.563(8) Uani D P 1 2 F304 F 0.5133(7) 0.6108(3) 0.4220(3) 0.0870 0.563(8) Uani D P 1 2 F305 F 0.3673(4) 0.6756(5) 0.3678(4) 0.0853 0.563(8) Uani D P 1 2 Fe1 Fe -0.12816(4) 0.89872(3) 0.24361(3) 0.0324 1.0000 Uani . . . . B2 B 0.0381(3) 0.8357(2) 0.2229(2) 0.0278 1.0000 Uani . . . . N3 N 0.0707(2) 0.74391(17) 0.20978(17) 0.0273 1.0000 Uani . . . . C4 C -0.0065(3) 0.6869(2) 0.2288(2) 0.0278 1.0000 Uani . . . . C5 C -0.0611(3) 0.6574(2) 0.1690(2) 0.0318 1.0000 Uani . . . . C6 C -0.0498(4) 0.6841(3) 0.0840(2) 0.0424 1.0000 Uani . . . . C7 C -0.1289(3) 0.5991(2) 0.1900(2) 0.0363 1.0000 Uani . . . . C8 C -0.1411(3) 0.5712(2) 0.2674(2) 0.0343 1.0000 Uani . . . . C9 C -0.0826(3) 0.6009(2) 0.3247(2) 0.0340 1.0000 Uani . . . . C10 C -0.0132(3) 0.6580(2) 0.3071(2) 0.0311 1.0000 Uani . . . . C11 C 0.0556(4) 0.6841(3) 0.3686(2) 0.0431 1.0000 Uani . . . . C12 C -0.2123(3) 0.5071(3) 0.2884(3) 0.0475 1.0000 Uani . . . . C13 C 0.1736(3) 0.7046(2) 0.1842(2) 0.0325 1.0000 Uani . . . . C14 C 0.2557(3) 0.7505(2) 0.1655(2) 0.0364 1.0000 Uani . . . . C15 C 0.2400(3) 0.8341(2) 0.1806(2) 0.0339 1.0000 Uani . . . . N16 N 0.1395(3) 0.87492(17) 0.20955(17) 0.0300 1.0000 Uani . . . . C17 C 0.1439(3) 0.9585(2) 0.2368(2) 0.0317 1.0000 Uani . . . . C18 C 0.1832(3) 0.9622(2) 0.3123(2) 0.0334 1.0000 Uani . . . . C19 C 0.2206(4) 0.8850(2) 0.3632(2) 0.0419 1.0000 Uani . . . . C20 C 0.1969(3) 1.0396(2) 0.3382(2) 0.0382 1.0000 Uani . . . . C21 C 0.1743(3) 1.1114(2) 0.2904(3) 0.0416 1.0000 Uani . . . . C22 C 0.1428(4) 1.1035(2) 0.2146(3) 0.0438 1.0000 Uani . . . . C23 C 0.1289(4) 1.0274(2) 0.1851(2) 0.0399 1.0000 Uani . . . . C24 C 0.1097(5) 1.0229(3) 0.0986(3) 0.0566 1.0000 Uani . . . . C25 C 0.1837(4) 1.1951(3) 0.3209(3) 0.0576 1.0000 Uani . . . . C26 C 0.3372(4) 0.8785(3) 0.1666(3) 0.0466 1.0000 Uani . . . . C27 C 0.2020(3) 0.6115(2) 0.1771(3) 0.0440 1.0000 Uani . . . . C28 C -0.2074(4) 0.8812(3) 0.3564(2) 0.0428 1.0000 Uani . . . . C29 C -0.1271(3) 0.9319(3) 0.3660(2) 0.0411 1.0000 Uani . . . . C30 C -0.1543(3) 1.0043(2) 0.3188(3) 0.0418 1.0000 Uani . . . . C31 C -0.2542(3) 1.0005(2) 0.2797(3) 0.0416 1.0000 Uani . . . . C32 C -0.2891(3) 0.9259(3) 0.3034(3) 0.0416 1.0000 Uani . . . . C33 C -0.3979(4) 0.9023(4) 0.2847(3) 0.0633 1.0000 Uani . . . . C34 C -0.3189(5) 1.0679(3) 0.2280(4) 0.0701 1.0000 Uani . . . . C35 C -0.1020(4) 1.0806(3) 0.3182(4) 0.0646 1.0000 Uani . . . . C36 C -0.0443(4) 0.9204(4) 0.4312(3) 0.0578 1.0000 Uani . . . . C37 C -0.2187(5) 0.8040(3) 0.4040(3) 0.0614 1.0000 Uani . . . . C38 C -0.1155(4) 0.9499(4) 0.1536(3) 0.0593 1.0000 Uani . . . . O39 O -0.1207(4) 0.9857(4) 0.0942(3) 0.1098 1.0000 Uani . . . . C40 C -0.1903(4) 0.8263(3) 0.1979(4) 0.0634 1.0000 Uani . . . . O41 O -0.2491(3) 0.7903(3) 0.1672(3) 0.1058 1.0000 Uani . . . . F42 F -0.0289(2) 0.4050(2) 0.15317(18) 0.0662 1.0000 Uani . . . . C43 C 0.0802(3) 0.3961(3) 0.1349(2) 0.0410 1.0000 Uani . . . . F44 F 0.0907(3) 0.4554(2) 0.08073(18) 0.0736 1.0000 Uani . . . . F45 F 0.1079(3) 0.32370(18) 0.09888(16) 0.0638 1.0000 Uani . . . . C46 C 0.1503(3) 0.3988(2) 0.2046(2) 0.0302 1.0000 Uani . . . . C47 C 0.2667(3) 0.3851(2) 0.1924(2) 0.0287 1.0000 Uani . . . . C48 C 0.3390(3) 0.37753(19) 0.25536(19) 0.0251 1.0000 Uani . . . . C49 C 0.2877(3) 0.3891(2) 0.33034(19) 0.0268 1.0000 Uani . . . . C50 C 0.1724(3) 0.4053(2) 0.3422(2) 0.0277 1.0000 Uani . . . . C51 C 0.1017(3) 0.4089(2) 0.2795(2) 0.0309 1.0000 Uani . . . . C52 C 0.1254(3) 0.4153(2) 0.4248(2) 0.0365 1.0000 Uani . . . . F53 F 0.0152(2) 0.4235(2) 0.43054(16) 0.0636 1.0000 Uani . . . . F54 F 0.1666(3) 0.3510(2) 0.47074(17) 0.0876 1.0000 Uani . . . . F55 F 0.1479(3) 0.4823(2) 0.45697(18) 0.0775 1.0000 Uani . . . . B56 B 0.4750(3) 0.3629(2) 0.2430(2) 0.0250 1.0000 Uani . . . . C57 C 0.5241(3) 0.3019(2) 0.1701(2) 0.0287 1.0000 Uani . . . . C58 C 0.4653(3) 0.2448(2) 0.1398(2) 0.0313 1.0000 Uani . . . . C59 C 0.5128(4) 0.1886(2) 0.0824(2) 0.0387 1.0000 Uani . . . . C60 C 0.6217(4) 0.1858(2) 0.0544(2) 0.0440 1.0000 Uani . . . . C61 C 0.6828(3) 0.2400(2) 0.0849(2) 0.0374 1.0000 Uani . . . . C62 C 0.6341(3) 0.2971(2) 0.1414(2) 0.0310 1.0000 Uani . . . . C63 C 0.8015(4) 0.2395(3) 0.0587(3) 0.0527 1.0000 Uani . . . . F64 F 0.8408(3) 0.1815(2) 0.00578(18) 0.0700 1.0000 Uani . . . . F65 F 0.8708(2) 0.2250(3) 0.11794(19) 0.0839 1.0000 Uani . . . . F66 F 0.8147(3) 0.3119(2) 0.0253(2) 0.0916 1.0000 Uani . . . . C67 C 0.4424(3) 0.13152(18) 0.05272(18) 0.0639 1.0000 Uani D . . . C71 C 0.5013(3) 0.4571(2) 0.2307(2) 0.0284 1.0000 Uani . . . . C72 C 0.5296(3) 0.4919(2) 0.1582(2) 0.0323 1.0000 Uani . . . . C73 C 0.5442(3) 0.5749(2) 0.1500(2) 0.0394 1.0000 Uani . . . . C74 C 0.5298(3) 0.6264(2) 0.2136(3) 0.0417 1.0000 Uani . . . . C75 C 0.4985(3) 0.5944(2) 0.2858(3) 0.0385 1.0000 Uani . . . . C76 C 0.4852(3) 0.5119(2) 0.2943(2) 0.0321 1.0000 Uani . . . . C77 C 0.4774(3) 0.6489(2) 0.35487(19) 0.0706 1.0000 Uani D . . . C81 C 0.5720(3) 0.60806(19) 0.07038(14) 0.0607 1.0000 Uani D . . . C85 C 0.5372(3) 0.3134(2) 0.31917(19) 0.0271 1.0000 Uani . . . . C86 C 0.5008(3) 0.2431(2) 0.3537(2) 0.0319 1.0000 Uani . . . . C87 C 0.5592(3) 0.1946(2) 0.4127(2) 0.0365 1.0000 Uani . . . . C88 C 0.6578(3) 0.2127(2) 0.4391(2) 0.0374 1.0000 Uani . . . . C89 C 0.6963(3) 0.2802(2) 0.4054(2) 0.0340 1.0000 Uani . . . . C90 C 0.6369(3) 0.3298(2) 0.3468(2) 0.0299 1.0000 Uani . . . . C91 C 0.8047(4) 0.3006(3) 0.4296(3) 0.0451 1.0000 Uani . . . . F92 F 0.7912(2) 0.37532(17) 0.46162(17) 0.0601 1.0000 Uani . . . . F93 F 0.8769(2) 0.30258(19) 0.36814(18) 0.0609 1.0000 Uani . . . . F94 F 0.8573(3) 0.24467(19) 0.4815(2) 0.0736 1.0000 Uani . . . . C95 C 0.5209(3) 0.11994(15) 0.44878(18) 0.0577 1.0000 Uani D . . . H61 H -0.1198 0.6856 0.0586 0.0660 1.0000 Uiso . . . . H63 H -0.0300 0.7387 0.0793 0.0664 1.0000 Uiso . . . . H62 H 0.0080 0.6450 0.0566 0.0667 1.0000 Uiso . . . . H71 H -0.1678 0.5780 0.1489 0.0450 1.0000 Uiso . . . . H91 H -0.0894 0.5810 0.3779 0.0415 1.0000 Uiso . . . . H111 H 0.0352 0.6633 0.4204 0.0678 1.0000 Uiso . . . . H112 H 0.0458 0.7446 0.3699 0.0679 1.0000 Uiso . . . . H113 H 0.1349 0.6613 0.3573 0.0677 1.0000 Uiso . . . . H122 H -0.2559 0.5218 0.3364 0.0767 1.0000 Uiso . . . . H121 H -0.2632 0.5042 0.2471 0.0765 1.0000 Uiso . . . . H123 H -0.1659 0.4524 0.2961 0.0769 1.0000 Uiso . . . . H141 H 0.3249 0.7235 0.1419 0.0457 1.0000 Uiso . . . . H191 H 0.2257 0.9002 0.4173 0.0664 1.0000 Uiso . . . . H192 H 0.2948 0.8564 0.3451 0.0664 1.0000 Uiso . . . . H193 H 0.1693 0.8457 0.3631 0.0658 1.0000 Uiso . . . . H201 H 0.2225 1.0426 0.3900 0.0478 1.0000 Uiso . . . . H221 H 0.1287 1.1532 0.1796 0.0534 1.0000 Uiso . . . . H241 H 0.0392 1.0590 0.0847 0.0882 1.0000 Uiso . . . . H243 H 0.1709 1.0404 0.0680 0.0881 1.0000 Uiso . . . . H242 H 0.1070 0.9657 0.0838 0.0878 1.0000 Uiso . . . . H251 H 0.2156 1.2266 0.2804 0.0893 1.0000 Uiso . . . . H252 H 0.2317 1.1872 0.3665 0.0895 1.0000 Uiso . . . . H253 H 0.1104 1.2257 0.3362 0.0891 1.0000 Uiso . . . . H261 H 0.3143 0.9267 0.1321 0.0732 1.0000 Uiso . . . . H262 H 0.3590 0.8975 0.2166 0.0729 1.0000 Uiso . . . . H263 H 0.4000 0.8419 0.1430 0.0731 1.0000 Uiso . . . . H271 H 0.2811 0.5938 0.1635 0.0683 1.0000 Uiso . . . . H272 H 0.1843 0.5845 0.2270 0.0683 1.0000 Uiso . . . . H273 H 0.1577 0.5944 0.1363 0.0684 1.0000 Uiso . . . . H332 H -0.4143 0.9192 0.2282 0.0991 1.0000 Uiso . . . . H331 H -0.4578 0.9309 0.3191 0.0993 1.0000 Uiso . . . . H333 H -0.3912 0.8412 0.2910 0.0993 1.0000 Uiso . . . . H342 H -0.3600 1.0430 0.1910 0.1076 1.0000 Uiso . . . . H341 H -0.3701 1.1064 0.2620 0.1074 1.0000 Uiso . . . . H343 H -0.2660 1.0982 0.2000 0.1073 1.0000 Uiso . . . . H351 H -0.0994 1.1034 0.2637 0.1027 1.0000 Uiso . . . . H353 H -0.1469 1.1222 0.3516 0.1023 1.0000 Uiso . . . . H352 H -0.0249 1.0656 0.3377 0.1023 1.0000 Uiso . . . . H361 H 0.0177 0.9510 0.4179 0.0893 1.0000 Uiso . . . . H363 H -0.0838 0.9404 0.4804 0.0893 1.0000 Uiso . . . . H362 H -0.0141 0.8597 0.4372 0.0893 1.0000 Uiso . . . . H371 H -0.2446 0.7654 0.3683 0.0976 1.0000 Uiso . . . . H372 H -0.2742 0.8185 0.4474 0.0973 1.0000 Uiso . . . . H373 H -0.1455 0.7786 0.4250 0.0973 1.0000 Uiso . . . . H471 H 0.2963 0.3802 0.1393 0.0364 1.0000 Uiso . . . . H491 H 0.3335 0.3857 0.3756 0.0333 1.0000 Uiso . . . . H511 H 0.0220 0.4183 0.2881 0.0388 1.0000 Uiso . . . . H581 H 0.3896 0.2433 0.1589 0.0395 1.0000 Uiso . . . . H601 H 0.6551 0.1469 0.0145 0.0546 1.0000 Uiso . . . . H621 H 0.6783 0.3339 0.1617 0.0392 1.0000 Uiso . . . . H721 H 0.5404 0.4578 0.1120 0.0410 1.0000 Uiso . . . . H741 H 0.5409 0.6821 0.2085 0.0514 1.0000 Uiso . . . . H761 H 0.4638 0.4915 0.3454 0.0406 1.0000 Uiso . . . . H861 H 0.4326 0.2282 0.3362 0.0396 1.0000 Uiso . . . . H881 H 0.6988 0.1792 0.4797 0.0461 1.0000 Uiso . . . . H901 H 0.6658 0.3771 0.3249 0.0376 1.0000 Uiso . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F600 0.091(3) 0.059(3) 0.071(3) -0.001(2) 0.012(3) -0.045(2) F601 0.108(4) 0.069(3) 0.072(3) -0.041(2) 0.029(3) -0.042(3) F602 0.080(3) 0.063(3) 0.088(4) -0.014(3) -0.014(2) -0.031(2) F603 0.110(6) 0.051(4) 0.081(5) -0.009(4) 0.000(5) -0.032(4) F604 0.085(5) 0.057(5) 0.057(4) -0.010(4) -0.009(4) -0.033(4) F605 0.083(4) 0.061(5) 0.075(5) -0.025(4) 0.027(4) -0.041(4) F500 0.090(4) 0.068(4) 0.070(4) 0.028(3) 0.029(3) -0.028(3) F501 0.093(4) 0.082(4) 0.068(4) 0.030(3) -0.013(3) -0.060(3) F502 0.081(3) 0.067(4) 0.044(3) 0.013(3) -0.018(3) -0.012(3) F503 0.075(4) 0.084(4) 0.062(4) 0.030(3) 0.010(3) -0.041(3) F504 0.102(5) 0.060(3) 0.064(4) 0.026(3) -0.007(4) -0.044(3) F505 0.094(4) 0.057(4) 0.046(3) 0.010(3) -0.021(3) -0.031(3) F400 0.066(5) 0.066(4) 0.089(5) 0.016(4) 0.024(4) -0.027(4) F401 0.064(4) 0.039(4) 0.075(5) 0.021(4) -0.021(4) -0.018(3) F402 0.066(5) 0.059(4) 0.084(5) 0.025(4) -0.001(4) -0.039(4) F403 0.069(3) 0.074(3) 0.059(2) 0.019(2) 0.014(2) -0.033(2) F404 0.087(3) 0.034(2) 0.084(4) 0.004(2) 0.023(3) -0.011(2) F405 0.066(3) 0.081(3) 0.104(4) 0.050(3) -0.023(3) -0.046(3) F300 0.107(5) 0.037(3) 0.102(4) -0.031(3) -0.014(4) 0.005(3) F301 0.106(5) 0.081(4) 0.089(5) -0.048(4) -0.016(4) -0.004(4) F302 0.119(5) 0.068(4) 0.090(5) -0.035(4) 0.042(4) -0.046(4) F303 0.128(5) 0.065(3) 0.104(4) -0.038(3) 0.030(4) -0.061(3) F304 0.131(5) 0.057(3) 0.070(3) -0.030(3) -0.017(3) -0.001(3) F305 0.084(3) 0.080(4) 0.083(4) -0.027(3) 0.017(3) 0.007(3) Fe1 0.0333(3) 0.0295(3) 0.0327(3) -0.0011(2) -0.0038(2) -0.0011(2) B2 0.0306(19) 0.0256(18) 0.0271(18) 0.0019(14) -0.0028(15) -0.0051(15) N3 0.0266(14) 0.0263(14) 0.0296(14) -0.0007(11) -0.0004(11) -0.0068(11) C4 0.0300(17) 0.0216(15) 0.0319(17) -0.0006(13) 0.0009(13) -0.0051(13) C5 0.0315(18) 0.0355(18) 0.0292(17) -0.0039(14) -0.0015(14) -0.0079(14) C6 0.049(2) 0.051(2) 0.0308(19) -0.0016(17) -0.0009(17) -0.0173(19) C7 0.0338(19) 0.0369(19) 0.041(2) -0.0022(16) -0.0023(16) -0.0128(15) C8 0.0281(17) 0.0253(16) 0.049(2) 0.0024(15) -0.0002(15) -0.0043(13) C9 0.0351(19) 0.0316(18) 0.0337(18) 0.0065(14) 0.0011(15) -0.0043(14) C10 0.0362(18) 0.0257(16) 0.0298(17) 0.0005(13) -0.0038(14) -0.0020(14) C11 0.056(3) 0.044(2) 0.0330(19) 0.0014(16) -0.0117(18) -0.0163(19) C12 0.031(2) 0.044(2) 0.070(3) 0.012(2) -0.0023(19) -0.0146(17) C13 0.0311(18) 0.0283(17) 0.0389(19) -0.0016(14) -0.0007(15) -0.0072(14) C14 0.0304(18) 0.0337(19) 0.045(2) -0.0040(16) 0.0040(15) -0.0060(15) C15 0.0360(19) 0.0340(18) 0.0331(18) -0.0003(14) 0.0025(15) -0.0115(15) N16 0.0355(16) 0.0246(14) 0.0305(15) 0.0006(11) -0.0009(12) -0.0080(12) C17 0.0346(18) 0.0250(16) 0.0372(19) 0.0014(14) -0.0013(15) -0.0104(14) C18 0.0362(19) 0.0268(17) 0.0382(19) 0.0007(14) -0.0034(15) -0.0085(14) C19 0.054(2) 0.0337(19) 0.039(2) 0.0049(16) -0.0119(18) -0.0092(17) C20 0.043(2) 0.0334(19) 0.040(2) -0.0038(16) 0.0000(16) -0.0125(16) C21 0.039(2) 0.0277(18) 0.061(3) -0.0023(17) 0.0012(18) -0.0131(16) C22 0.050(2) 0.0272(18) 0.056(3) 0.0063(17) -0.0011(19) -0.0136(17) C23 0.047(2) 0.0334(19) 0.041(2) 0.0054(16) -0.0052(17) -0.0107(16) C24 0.083(4) 0.050(3) 0.040(2) 0.013(2) -0.011(2) -0.021(2) C25 0.062(3) 0.032(2) 0.083(4) -0.010(2) 0.000(3) -0.020(2) C26 0.042(2) 0.045(2) 0.056(3) -0.0058(19) 0.0105(19) -0.0185(18) C27 0.035(2) 0.0285(19) 0.068(3) -0.0076(18) 0.0066(19) -0.0051(15) C28 0.049(2) 0.036(2) 0.041(2) 0.0032(17) 0.0065(18) -0.0059(17) C29 0.038(2) 0.047(2) 0.036(2) -0.0095(17) 0.0020(16) -0.0005(17) C30 0.039(2) 0.034(2) 0.052(2) -0.0110(17) 0.0108(18) -0.0051(16) C31 0.038(2) 0.0332(19) 0.048(2) 0.0019(17) 0.0095(17) 0.0046(16) C32 0.0329(19) 0.041(2) 0.050(2) -0.0014(18) 0.0031(17) -0.0061(16) C33 0.038(2) 0.077(4) 0.076(4) -0.007(3) 0.005(2) -0.015(2) C34 0.064(3) 0.054(3) 0.078(4) 0.022(3) 0.009(3) 0.016(2) C35 0.057(3) 0.041(2) 0.096(4) -0.022(3) 0.017(3) -0.012(2) C36 0.054(3) 0.081(3) 0.037(2) -0.014(2) -0.005(2) -0.006(2) C37 0.066(3) 0.052(3) 0.062(3) 0.019(2) 0.014(2) -0.008(2) C38 0.048(3) 0.080(3) 0.040(2) 0.013(2) -0.002(2) 0.009(2) O39 0.074(3) 0.184(5) 0.057(2) 0.058(3) -0.003(2) 0.000(3) C40 0.039(2) 0.057(3) 0.091(4) -0.032(3) -0.017(2) 0.008(2) O41 0.051(2) 0.090(3) 0.176(5) -0.077(3) -0.042(3) 0.009(2) F42 0.0372(14) 0.095(2) 0.0681(18) -0.0235(16) -0.0167(13) -0.0089(14) C43 0.040(2) 0.041(2) 0.042(2) -0.0035(17) -0.0139(17) -0.0032(17) F44 0.094(2) 0.075(2) 0.0597(17) 0.0280(15) -0.0457(17) -0.0327(17) F45 0.0714(19) 0.0620(17) 0.0554(16) -0.0279(13) -0.0274(14) 0.0041(14) C46 0.0305(17) 0.0237(16) 0.0363(18) -0.0024(13) -0.0086(14) -0.0032(13) C47 0.0326(17) 0.0269(16) 0.0269(16) -0.0016(13) -0.0019(13) -0.0061(13) C48 0.0268(16) 0.0209(14) 0.0275(16) -0.0008(12) -0.0006(12) -0.0044(12) C49 0.0287(16) 0.0247(15) 0.0275(16) -0.0010(12) 0.0002(13) -0.0061(13) C50 0.0309(17) 0.0203(15) 0.0323(17) -0.0036(13) 0.0025(14) -0.0059(13) C51 0.0292(17) 0.0264(16) 0.0372(19) -0.0021(14) 0.0015(14) -0.0054(13) C52 0.0310(18) 0.041(2) 0.038(2) -0.0046(16) 0.0064(15) -0.0075(15) F53 0.0382(14) 0.100(2) 0.0525(16) -0.0086(15) 0.0166(12) -0.0152(14) F54 0.108(3) 0.086(2) 0.0422(15) 0.0246(15) 0.0278(16) 0.038(2) F55 0.098(2) 0.086(2) 0.0614(18) -0.0451(17) 0.0341(17) -0.0505(19) B56 0.0259(17) 0.0254(17) 0.0237(17) -0.0001(14) -0.0012(14) -0.0047(14) C57 0.0329(18) 0.0242(16) 0.0278(16) 0.0041(13) -0.0005(13) -0.0029(13) C58 0.0379(19) 0.0241(16) 0.0313(17) -0.0010(13) 0.0035(14) -0.0053(14) C59 0.054(2) 0.0274(18) 0.0337(19) -0.0010(15) 0.0050(17) -0.0075(16) C60 0.060(3) 0.0328(19) 0.035(2) -0.0005(16) 0.0094(18) -0.0003(18) C61 0.038(2) 0.0368(19) 0.0329(19) 0.0039(15) 0.0076(15) 0.0016(16) C62 0.0321(18) 0.0312(17) 0.0281(17) 0.0017(14) 0.0022(14) -0.0033(14) C63 0.049(3) 0.053(3) 0.050(3) -0.002(2) 0.015(2) 0.002(2) F64 0.0595(18) 0.078(2) 0.0625(18) -0.0166(15) 0.0231(14) 0.0104(15) F65 0.0398(15) 0.147(3) 0.0604(19) -0.016(2) 0.0060(14) -0.0062(18) F66 0.071(2) 0.066(2) 0.130(3) 0.014(2) 0.059(2) -0.0082(16) C67 0.086(2) 0.050(2) 0.064(2) -0.0186(17) 0.011(2) -0.0312(19) C71 0.0241(16) 0.0273(16) 0.0335(18) 0.0019(13) -0.0033(13) -0.0043(13) C72 0.0316(18) 0.0314(18) 0.0345(18) 0.0082(14) -0.0073(14) -0.0076(14) C73 0.036(2) 0.0354(19) 0.048(2) 0.0171(17) -0.0105(17) -0.0109(16) C74 0.036(2) 0.0263(18) 0.065(3) 0.0070(17) -0.0122(18) -0.0100(15) C75 0.0342(19) 0.0263(17) 0.055(2) -0.0044(16) -0.0014(17) -0.0049(14) C76 0.0278(17) 0.0297(17) 0.0386(19) -0.0015(14) 0.0023(14) -0.0060(14) C77 0.092(3) 0.0451(19) 0.080(2) -0.0282(19) 0.009(2) -0.0222(19) C81 0.079(2) 0.059(2) 0.052(2) 0.0219(17) -0.0108(17) -0.0348(18) C85 0.0273(16) 0.0271(16) 0.0268(16) -0.0012(13) 0.0014(13) -0.0052(13) C86 0.0273(17) 0.0307(17) 0.0375(19) 0.0051(14) -0.0011(14) -0.0056(14) C87 0.040(2) 0.0309(18) 0.037(2) 0.0087(15) 0.0002(16) -0.0061(15) C88 0.040(2) 0.0365(19) 0.0343(19) 0.0069(15) -0.0077(16) -0.0038(16) C89 0.0367(19) 0.0356(19) 0.0308(18) 0.0018(14) -0.0097(15) -0.0081(15) C90 0.0309(17) 0.0286(16) 0.0307(17) 0.0015(13) -0.0022(14) -0.0071(13) C91 0.046(2) 0.043(2) 0.048(2) 0.0075(18) -0.0213(19) -0.0102(18) F92 0.0652(17) 0.0532(15) 0.0684(18) -0.0100(13) -0.0238(14) -0.0218(13) F93 0.0360(13) 0.0746(19) 0.0759(19) -0.0029(15) -0.0098(13) -0.0182(13) F94 0.076(2) 0.0617(18) 0.090(2) 0.0276(16) -0.0552(18) -0.0249(15) C95 0.060(2) 0.0474(18) 0.069(2) 0.0230(17) -0.0025(17) -0.0211(16) 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' B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 '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' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag B2 Fe1 C28 118.36(15) yes B2 Fe1 C29 102.20(15) yes C28 Fe1 C29 38.29(16) yes B2 Fe1 C30 117.53(15) yes C28 Fe1 C30 64.39(16) yes C29 Fe1 C30 37.76(16) yes B2 Fe1 C31 154.88(16) yes C28 Fe1 C31 65.04(16) yes C29 Fe1 C31 64.20(16) yes C30 Fe1 C31 38.89(16) yes B2 Fe1 C32 156.58(15) yes C28 Fe1 C32 39.30(16) yes C29 Fe1 C32 64.40(16) yes C30 Fe1 C32 64.55(16) yes C31 Fe1 C32 38.38(15) yes B2 Fe1 C38 86.86(19) yes C28 Fe1 C38 153.9(2) yes C29 Fe1 C38 135.1(2) yes C30 Fe1 C38 99.2(2) yes C31 Fe1 C38 89.3(2) yes B2 Fe1 C40 95.62(18) yes C28 Fe1 C40 94.1(2) yes C29 Fe1 C40 131.8(2) yes C30 Fe1 C40 145.9(2) yes C31 Fe1 C40 109.19(19) yes C32 Fe1 C38 116.3(2) yes C32 Fe1 C40 82.0(2) yes C38 Fe1 C40 89.7(3) yes Fe1 B2 N3 124.0(3) yes Fe1 B2 N16 126.6(2) yes N3 B2 N16 109.0(3) yes B2 N3 C4 121.7(3) yes B2 N3 C13 124.8(3) yes C4 N3 C13 113.4(3) yes N3 C4 C5 119.8(3) yes N3 C4 C10 117.3(3) yes C5 C4 C10 122.6(3) yes C4 C5 C6 123.3(3) yes C4 C5 C7 117.4(3) yes C6 C5 C7 119.3(3) yes C5 C6 H61 109.6 no C5 C6 H63 110.8 no H61 C6 H63 109.3 no C5 C6 H62 110.6 no H61 C6 H62 108.3 no H63 C6 H62 108.1 no C5 C7 C8 121.9(3) yes C5 C7 H71 118.4 no C8 C7 H71 119.8 no C7 C8 C9 118.5(3) yes C7 C8 C12 121.0(4) yes C9 C8 C12 120.5(4) yes C8 C9 C10 122.1(3) yes C8 C9 H91 118.8 no C10 C9 H91 119.1 no C4 C10 C9 117.5(3) yes C4 C10 C11 121.4(3) yes C9 C10 C11 121.0(3) yes C10 C11 H111 110.8 no C10 C11 H112 111.3 no H111 C11 H112 108.4 no C10 C11 H113 109.5 no H111 C11 H113 108.3 no H112 C11 H113 108.5 no C8 C12 H122 110.2 no C8 C12 H121 110.5 no H122 C12 H121 108.3 no C8 C12 H123 110.5 no H122 C12 H123 108.7 no H121 C12 H123 108.6 no N3 C13 C14 119.7(3) yes N3 C13 C27 121.7(3) yes C14 C13 C27 118.6(3) yes C13 C14 C15 121.4(3) yes C13 C14 H141 119.2 no C15 C14 H141 119.4 no C14 C15 N16 120.2(3) yes C14 C15 C26 118.7(3) yes N16 C15 C26 121.2(3) yes C15 N16 B2 124.2(3) yes C15 N16 C17 112.7(3) yes B2 N16 C17 122.6(3) yes N16 C17 C18 116.3(3) yes N16 C17 C23 121.0(3) yes C18 C17 C23 121.8(3) yes C17 C18 C19 122.3(3) yes C17 C18 C20 118.1(3) yes C19 C18 C20 119.3(3) yes C18 C19 H191 110.1 no C18 C19 H192 109.8 no H191 C19 H192 107.8 no C18 C19 H193 112.9 no H191 C19 H193 107.4 no H192 C19 H193 108.6 no C18 C20 C21 121.7(4) yes C18 C20 H201 118.5 no C21 C20 H201 119.9 no C20 C21 C22 118.0(3) yes C20 C21 C25 120.8(4) yes C22 C21 C25 121.2(4) yes C21 C22 C23 122.8(4) yes C21 C22 H221 119.0 no C23 C22 H221 118.2 no C22 C23 C17 117.2(4) yes C22 C23 C24 118.6(4) yes C17 C23 C24 123.9(4) yes C23 C24 H241 110.5 no C23 C24 H243 109.7 no H241 C24 H243 109.3 no C23 C24 H242 111.5 no H241 C24 H242 108.3 no H243 C24 H242 107.4 no C21 C25 H251 109.5 no C21 C25 H252 109.6 no H251 C25 H252 109.5 no C21 C25 H253 110.0 no H251 C25 H253 108.8 no H252 C25 H253 109.5 no C15 C26 H261 108.9 no C15 C26 H262 109.9 no H261 C26 H262 108.7 no C15 C26 H263 110.5 no H261 C26 H263 109.8 no H262 C26 H263 109.1 no C13 C27 H271 110.4 no C13 C27 H272 109.7 no H271 C27 H272 109.3 no C13 C27 H273 109.6 no H271 C27 H273 109.3 no H272 C27 H273 108.4 no Fe1 C28 C29 71.8(2) yes Fe1 C28 C32 70.4(2) yes C29 C28 C32 107.1(3) yes Fe1 C28 C37 131.9(3) yes C29 C28 C37 126.2(4) yes C32 C28 C37 125.6(4) yes Fe1 C29 C28 69.9(2) yes Fe1 C29 C30 70.3(2) yes C28 C29 C30 108.8(4) yes Fe1 C29 C36 137.4(3) yes C28 C29 C36 124.8(4) yes C30 C29 C36 124.7(4) yes Fe1 C30 C29 71.9(2) yes Fe1 C30 C31 69.6(2) yes C29 C30 C31 108.0(4) yes Fe1 C30 C35 131.9(3) yes C29 C30 C35 127.4(4) yes C31 C30 C35 123.8(4) yes Fe1 C31 C30 71.5(2) yes Fe1 C31 C32 71.6(2) yes C30 C31 C32 108.5(4) yes Fe1 C31 C34 127.3(3) yes C30 C31 C34 126.4(4) yes C32 C31 C34 124.9(4) yes Fe1 C32 C28 70.3(2) yes Fe1 C32 C31 70.0(2) yes C28 C32 C31 107.5(4) yes Fe1 C32 C33 130.5(3) yes C28 C32 C33 126.2(4) yes C31 C32 C33 126.0(4) yes C32 C33 H332 108.3 no C32 C33 H331 110.0 no H332 C33 H331 109.7 no C32 C33 H333 109.4 no H332 C33 H333 108.8 no H331 C33 H333 110.6 no C31 C34 H342 109.4 no C31 C34 H341 108.0 no H342 C34 H341 110.9 no C31 C34 H343 108.6 no H342 C34 H343 110.4 no H341 C34 H343 109.4 no C30 C35 H351 108.8 no C30 C35 H353 109.4 no H351 C35 H353 109.5 no C30 C35 H352 109.8 no H351 C35 H352 109.5 no H353 C35 H352 109.7 no C29 C36 H361 110.8 no C29 C36 H363 108.9 no H361 C36 H363 110.6 no C29 C36 H362 107.3 no H361 C36 H362 110.0 no H363 C36 H362 109.1 no C28 C37 H371 107.2 no C28 C37 H372 109.6 no H371 C37 H372 109.8 no C28 C37 H373 109.2 no H371 C37 H373 110.8 no H372 C37 H373 110.1 no Fe1 C38 O39 171.9(5) yes Fe1 C40 O41 167.0(4) yes F42 C43 F44 106.3(3) yes F42 C43 F45 105.6(3) yes F44 C43 F45 106.4(4) yes F42 C43 C46 113.5(3) yes F44 C43 C46 112.7(3) yes F45 C43 C46 111.7(3) yes C43 C46 C47 118.0(3) yes C43 C46 C51 120.7(3) yes C47 C46 C51 121.2(3) yes C46 C47 C48 121.7(3) yes C46 C47 H471 118.0 no C48 C47 H471 120.3 no C47 C48 C49 116.0(3) yes C47 C48 B56 122.9(3) yes C49 C48 B56 121.0(3) yes C48 C49 C50 122.3(3) yes C48 C49 H491 119.4 no C50 C49 H491 118.3 no C49 C50 C51 121.1(3) yes C49 C50 C52 118.4(3) yes C51 C50 C52 120.5(3) yes C50 C51 C46 117.7(3) yes C50 C51 H511 120.8 no C46 C51 H511 121.5 no C50 C52 F53 113.8(3) yes C50 C52 F54 111.8(3) yes F53 C52 F54 106.5(3) yes C50 C52 F55 112.0(3) yes F53 C52 F55 105.4(3) yes F54 C52 F55 106.8(4) yes C48 B56 C57 113.6(3) yes C48 B56 C71 104.1(3) yes C57 B56 C71 113.1(3) yes C48 B56 C85 111.1(3) yes C57 B56 C85 103.0(3) yes C71 B56 C85 112.2(3) yes B56 C57 C58 123.0(3) yes B56 C57 C62 120.5(3) yes C58 C57 C62 116.0(3) yes C57 C58 C59 121.9(3) yes C57 C58 H581 120.1 no C59 C58 H581 118.0 no C58 C59 C60 120.8(4) yes C58 C59 C67 117.7(3) yes C60 C59 C67 121.4(3) yes C59 C60 C61 118.5(4) yes C59 C60 H601 121.2 no C61 C60 H601 120.3 no C60 C61 C62 120.3(4) yes C60 C61 C63 121.6(4) yes C62 C61 C63 118.1(4) yes C57 C62 C61 122.4(3) yes C57 C62 H621 118.8 no C61 C62 H621 118.8 no C61 C63 F64 113.3(4) yes C61 C63 F65 112.4(4) yes F64 C63 F65 106.1(4) yes C61 C63 F66 112.1(4) yes F64 C63 F66 106.0(4) yes F65 C63 F66 106.4(5) yes C59 C67 F602 113.2(3) yes C59 C67 F601 114.2(3) yes F602 C67 F601 105.34(6) yes C59 C67 F600 112.6(3) yes F602 C67 F600 105.33(6) yes F601 C67 F600 105.40(6) yes C59 C67 F603 109.9(5) yes C59 C67 F604 110.6(5) yes F603 C67 F604 105.37(6) yes C59 C67 F605 119.2(6) yes F603 C67 F605 105.35(6) yes F604 C67 F605 105.36(6) yes B56 C71 C72 124.2(3) yes B56 C71 C76 120.0(3) yes C72 C71 C76 115.5(3) yes C71 C72 C73 122.0(4) yes C71 C72 H721 119.5 no C73 C72 H721 118.5 no C72 C73 C74 121.1(4) yes C72 C73 C81 118.9(4) yes C74 C73 C81 120.0(3) yes C73 C74 C75 118.2(3) yes C73 C74 H741 121.3 no C75 C74 H741 120.5 no C74 C75 C76 120.8(4) yes C74 C75 C77 119.8(3) yes C76 C75 C77 119.3(4) yes C71 C76 C75 122.4(3) yes C71 C76 H761 118.9 no C75 C76 H761 118.7 no C75 C77 F301 111.0(4) yes C75 C77 F300 112.1(4) yes F301 C77 F300 104.89(6) yes C75 C77 F302 117.9(4) yes F301 C77 F302 104.95(6) yes F300 C77 F302 104.95(6) yes C75 C77 F305 110.6(4) yes C75 C77 F304 114.0(3) yes F305 C77 F304 104.86(6) yes C75 C77 F303 116.5(4) yes F305 C77 F303 104.91(6) yes F304 C77 F303 104.96(6) yes C73 C81 F500 111.4(4) yes C73 C81 F502 110.1(4) yes F500 C81 F502 105.90(6) yes C73 C81 F501 116.9(4) yes F500 C81 F501 105.89(6) yes F502 C81 F501 105.96(6) yes C73 C81 F504 109.7(4) yes C73 C81 F505 114.1(5) yes F504 C81 F505 105.92(6) yes C73 C81 F503 114.6(4) yes F504 C81 F503 105.97(6) yes F505 C81 F503 105.96(6) yes B56 C85 C86 120.7(3) yes B56 C85 C90 122.9(3) yes C86 C85 C90 115.8(3) yes C85 C86 C87 121.9(3) yes C85 C86 H861 119.3 no C87 C86 H861 118.8 no C86 C87 C88 121.0(3) yes C86 C87 C95 121.8(3) yes C88 C87 C95 117.2(3) yes C87 C88 C89 118.3(3) yes C87 C88 H881 121.3 no C89 C88 H881 120.5 no C88 C89 C90 120.9(3) yes C88 C89 C91 120.4(3) yes C90 C89 C91 118.7(3) yes C89 C90 C85 122.2(3) yes C89 C90 H901 118.7 no C85 C90 H901 119.2 no C89 C91 F92 112.4(4) yes C89 C91 F93 112.0(3) yes F92 C91 F93 105.9(4) yes C89 C91 F94 112.7(3) yes F92 C91 F94 107.3(3) yes F93 C91 F94 106.1(4) yes C87 C95 F402 109.1(5) yes C87 C95 F401 111.7(5) yes F402 C95 F401 105.31(6) yes C87 C95 F400 119.0(5) yes F402 C95 F400 105.37(6) yes F401 C95 F400 105.35(6) yes C87 C95 F403 110.7(3) yes C87 C95 F405 115.1(3) yes F403 C95 F405 105.29(6) yes C87 C95 F404 114.1(3) yes F403 C95 F404 105.33(6) yes F405 C95 F404 105.40(6) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag F600 C67 1.336(4) yes F601 C67 1.338(4) yes F602 C67 1.349(4) yes F603 C67 1.337(6) yes F604 C67 1.334(6) yes F605 C67 1.332(6) yes F500 C81 1.349(5) yes F501 C81 1.342(5) yes F502 C81 1.343(5) yes F503 C81 1.329(5) yes F504 C81 1.351(5) yes F505 C81 1.337(5) yes F400 C95 1.315(5) yes F401 C95 1.340(5) yes F402 C95 1.349(5) yes F403 C95 1.348(4) yes F404 C95 1.331(4) yes F405 C95 1.337(4) yes F300 C77 1.329(5) yes F301 C77 1.331(5) yes F302 C77 1.307(5) yes F303 C77 1.310(5) yes F304 C77 1.330(5) yes F305 C77 1.342(5) yes Fe1 B2 2.113(4) yes Fe1 C28 2.147(4) yes Fe1 C29 2.173(4) yes Fe1 C30 2.152(4) yes Fe1 C31 2.127(4) yes Fe1 C32 2.148(4) yes Fe1 C38 1.734(5) yes Fe1 C40 1.742(5) yes B2 N3 1.498(5) yes B2 N16 1.503(5) yes N3 C4 1.465(4) yes N3 C13 1.358(4) yes C4 C5 1.386(5) yes C4 C10 1.401(5) yes C5 C6 1.505(5) yes C5 C7 1.404(5) yes C6 H61 0.968 no C6 H63 0.967 no C6 H62 0.972 no C7 C8 1.390(5) yes C7 H71 0.971 no C8 C9 1.386(5) yes C8 C12 1.508(5) yes C9 C10 1.391(5) yes C9 H91 0.956 no C10 C11 1.491(5) yes C11 H111 0.973 no C11 H112 0.974 no C11 H113 0.981 no C12 H122 0.967 no C12 H121 0.965 no C12 H123 0.969 no C13 C14 1.382(5) yes C13 C27 1.502(5) yes C14 C15 1.375(5) yes C14 H141 0.954 no C15 N16 1.360(5) yes C15 C26 1.509(5) yes N16 C17 1.469(4) yes C17 C18 1.397(5) yes C17 C23 1.392(5) yes C18 C19 1.510(5) yes C18 C20 1.396(5) yes C19 H191 0.970 no C19 H192 0.979 no C19 H193 0.978 no C20 C21 1.393(6) yes C20 H201 0.953 no C21 C22 1.379(6) yes C21 C25 1.507(5) yes C22 C23 1.400(6) yes C22 H221 0.981 no C23 C24 1.507(6) yes C24 H241 0.977 no C24 H243 0.974 no C24 H242 0.983 no C25 H251 0.959 no C25 H252 0.981 no C25 H253 0.967 no C26 H261 0.969 no C26 H262 0.981 no C26 H263 0.961 no C27 H271 0.972 no C27 H272 0.979 no C27 H273 0.977 no C28 C29 1.417(6) yes C28 C32 1.445(6) yes C28 C37 1.499(6) yes C29 C30 1.399(6) yes C29 C36 1.513(6) yes C30 C31 1.425(6) yes C30 C35 1.505(6) yes C31 C32 1.405(6) yes C31 C34 1.505(6) yes C32 C33 1.501(6) yes C33 H332 1.009 no C33 H331 0.974 no C33 H333 0.988 no C34 H342 0.968 no C34 H341 0.982 no C34 H343 0.984 no C35 H351 0.988 no C35 H353 0.972 no C35 H352 0.993 no C36 H361 0.998 no C36 H363 0.983 no C36 H362 0.992 no C37 H371 0.994 no C37 H372 0.985 no C37 H373 0.985 no C38 O39 1.148(6) yes C40 O41 1.163(6) yes F42 C43 1.336(5) yes C43 F44 1.333(5) yes C43 F45 1.332(5) yes C43 C46 1.497(5) yes C46 C47 1.401(5) yes C46 C51 1.385(5) yes C47 C48 1.402(5) yes C47 H471 0.960 no C48 C49 1.400(5) yes C48 B56 1.636(5) yes C49 C50 1.387(5) yes C49 H491 0.964 no C50 C51 1.393(5) yes C50 C52 1.498(5) yes C51 H511 0.960 no C52 F53 1.324(4) yes C52 F54 1.319(5) yes C52 F55 1.321(5) yes B56 C57 1.641(5) yes B56 C71 1.637(5) yes B56 C85 1.637(5) yes C57 C58 1.405(5) yes C57 C62 1.398(5) yes C58 C59 1.396(5) yes C58 H581 0.970 no C59 C60 1.384(6) yes C59 C67 1.496(4) yes C60 C61 1.388(6) yes C60 H601 0.970 no C61 C62 1.397(5) yes C61 C63 1.495(6) yes C62 H621 0.962 no C63 F64 1.339(5) yes C63 F65 1.328(6) yes C63 F66 1.328(6) yes C71 C72 1.398(5) yes C71 C76 1.413(5) yes C72 C73 1.402(5) yes C72 H721 0.970 no C73 C74 1.381(6) yes C73 C81 1.490(4) yes C74 C75 1.385(6) yes C74 H741 0.946 no C75 C76 1.389(5) yes C75 C77 1.485(5) yes C76 H761 0.963 no C85 C86 1.409(5) yes C85 C90 1.396(5) yes C86 C87 1.389(5) yes C86 H861 0.970 no C87 C88 1.388(6) yes C87 C95 1.491(4) yes C88 C89 1.376(5) yes C88 H881 0.961 no C89 C90 1.398(5) yes C89 C91 1.500(5) yes C90 H901 0.966 no C91 F92 1.334(5) yes C91 F93 1.342(5) yes C91 F94 1.339(5) yes