#------------------------------------------------------------------------------ #$Date: 2018-09-10 03:27:47 +0100 (Mon, 10 Sep 2018) $ #$Revision: 210727 $ #$URL: svn://www.crystallography.net/cod/cif/7/10/88/7108847.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_7108847 loop_ _publ_author_name 'Firinci, Erkan' 'Bates, Joshua I.' 'Riddlestone, Ian M.' 'Phillips, Nicholas' 'Aldridge, Simon' _publ_section_title ; Coordinative trapping of the boron \b-diketiminato system [B(NMesCMe)2CH] via metal-templated synthesis ; _journal_coden_ASTM CHCOFS _journal_issue 15 _journal_name_full ; Chemical Communications (Cambridge, United Kingdom) ; _journal_page_first 1509 _journal_page_last 1511 _journal_paper_doi 10.1039/c3cc38073d _journal_volume 49 _journal_year 2013 _chemical_formula_moiety 'C35 H44 B Cl Fe N2 O2' _chemical_formula_sum 'C35 H44 B Cl Fe N2 O2' _chemical_formula_weight 626.86 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary other _audit_creation_date 12-06-21 _audit_creation_method CRYSTALS_ver_14.23 _cell_angle_alpha 90 _cell_angle_beta 95.8847(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.9947(2) _cell_length_b 16.4994(2) _cell_length_c 14.7643(2) _cell_measurement_reflns_used 7928 _cell_measurement_temperature 150 _cell_measurement_theta_max 27 _cell_measurement_theta_min 5 _cell_volume 3391.17(8) _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 'Superflip (Palatinus & Chapuis, 2007)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.992 _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 0.044 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 51634 _diffrn_reflns_theta_full 26.936 _diffrn_reflns_theta_max 27.486 _diffrn_reflns_theta_min 5.103 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.555 _exptl_absorpt_correction_T_max 0.89 _exptl_absorpt_correction_T_min 0.84 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.228 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1328 _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.380 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.63 _refine_diff_density_min -0.66 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9605 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 379 _refine_ls_number_reflns 7704 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0860 _refine_ls_R_factor_gt 0.0470 _refine_ls_shift/su_max 0.0005752 _refine_ls_shift/su_mean 0.0000171 _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: 7.97 11.1 5.34 1.46 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1316 _refine_ls_wR_factor_gt 0.0955 _refine_ls_wR_factor_ref 0.1314 _reflns_limit_h_max 18 _reflns_limit_h_min -18 _reflns_limit_k_max 21 _reflns_limit_k_min 0 _reflns_limit_l_max 19 _reflns_limit_l_min 0 _reflns_number_gt 5137 _reflns_number_total 7705 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 2.52 _oxford_diffrn_Wilson_scale 21.13 _oxford_refine_ls_r_factor_ref 0.0859 _oxford_refine_ls_scale 0.20348(12) _oxford_reflns_number_all 7705 _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _oxford_structure_analysis_title 062efnp12 _cod_data_source_file c3cc38073d.txt _cod_data_source_block 3 _cod_depositor_comments ; The following automatic conversions were performed: '_atom_sites_solution_primary' value 'Other' changed to 'other' 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 21/n ' _cod_database_code 7108847 #BEGIN Tags that were not found in dictionaries: _iucr_refine_instruction_details_constraints ; BLOCK SCALE X'S, U'S RIDE C ( 11,X'S) H ( 111,X'S) H ( 113,X'S) H ( 112,X'S) RIDE C ( 12,X'S) H ( 122,X'S) H ( 121,X'S) H ( 123,X'S) RIDE C ( 13,X'S) H ( 133,X'S) H ( 131,X'S) H ( 132,X'S) RIDE C ( 14,X'S) H ( 141,X'S) H ( 142,X'S) H ( 143,X'S) RIDE C ( 15,X'S) H ( 153,X'S) H ( 151,X'S) H ( 152,X'S) RIDE C ( 20,X'S) H ( 201,X'S) RIDE C ( 25,X'S) H ( 251,X'S) H ( 253,X'S) H ( 252,X'S) RIDE C ( 26,X'S) H ( 261,X'S) RIDE C ( 28,X'S) H ( 281,X'S) H ( 282,X'S) H ( 283,X'S) RIDE C ( 29,X'S) H ( 291,X'S) RIDE C ( 31,X'S) H ( 312,X'S) H ( 313,X'S) H ( 311,X'S) RIDE C ( 32,X'S) H ( 321,X'S) H ( 323,X'S) H ( 322,X'S) RIDE C ( 33,X'S) H ( 332,X'S) H ( 331,X'S) H ( 333,X'S) RIDE C ( 36,X'S) H ( 361,X'S) H ( 363,X'S) H ( 362,X'S) RIDE C ( 37,X'S) H ( 371,X'S) RIDE C ( 39,X'S) H ( 391,X'S) H ( 392,X'S) H ( 393,X'S) RIDE C ( 40,X'S) H ( 401,X'S) RIDE C ( 42,X'S) H ( 422,X'S) H ( 421,X'S) H ( 423,X'S) END ; _iucr_refine_instruction_details_restraints ; NO 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 x+1/2,-y+1/2,z+1/2 -x+1/2,y+1/2,-z+1/2 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 Fe1 Fe 0.04318(3) 0.17908(3) 0.69041(3) 0.0293 1.0000 Uani . C2 C -0.0460(2) 0.2493(2) 0.6560(2) 0.0361 1.0000 Uani . O3 O -0.10580(17) 0.29559(15) 0.63332(18) 0.0499 1.0000 Uani . C4 C 0.0422(2) 0.13287(19) 0.5837(2) 0.0332 1.0000 Uani . O5 O 0.03653(17) 0.09825(16) 0.51545(16) 0.0460 1.0000 Uani . C6 C 0.1146(2) 0.08169(19) 0.7619(2) 0.0348 1.0000 Uani . C7 C 0.1349(2) 0.1546(2) 0.8118(2) 0.0358 1.0000 Uani . C8 C 0.0453(2) 0.18708(19) 0.8339(2) 0.0349 1.0000 Uani . C9 C -0.0299(2) 0.1328(2) 0.7985(2) 0.0347 1.0000 Uani . C10 C 0.0121(2) 0.06834(19) 0.7542(2) 0.0355 1.0000 Uani . C11 C -0.0389(3) -0.0039(2) 0.7098(3) 0.0514 1.0000 Uani . C12 C -0.1346(3) 0.1424(3) 0.8097(3) 0.0547 1.0000 Uani . C13 C 0.0328(3) 0.2579(2) 0.8951(2) 0.0521 1.0000 Uani . C14 C 0.2332(2) 0.1861(3) 0.8435(2) 0.0494 1.0000 Uani . C15 C 0.1874(3) 0.0232(2) 0.7326(3) 0.0503 1.0000 Uani . B16 B 0.1295(2) 0.2694(2) 0.6550(2) 0.0314 1.0000 Uani . Cl17 Cl 0.12885(6) 0.36342(5) 0.72293(6) 0.0414 1.0000 Uani . N18 N 0.18557(18) 0.27941(14) 0.58060(17) 0.0307 1.0000 Uani . C19 C 0.2160(2) 0.21322(17) 0.5266(2) 0.0302 1.0000 Uani . C20 C 0.2673(2) 0.15264(18) 0.5680(2) 0.0326 1.0000 Uani . C21 C 0.3034(2) 0.07871(18) 0.5262(2) 0.0320 1.0000 Uani . N22 N 0.25883(19) 0.04822(15) 0.45415(17) 0.0343 1.0000 Uani . C23 C 0.2932(2) -0.02429(18) 0.4165(2) 0.0331 1.0000 Uani . C24 C 0.2662(2) -0.09967(19) 0.4501(2) 0.0350 1.0000 Uani . C25 C 0.2049(3) -0.1041(2) 0.5284(2) 0.0445 1.0000 Uani . C26 C 0.2967(2) -0.1703(2) 0.4105(2) 0.0379 1.0000 Uani . C27 C 0.3526(2) -0.1683(2) 0.3385(2) 0.0374 1.0000 Uani . C28 C 0.3844(3) -0.2468(2) 0.2987(3) 0.0526 1.0000 Uani . C29 C 0.3760(2) -0.0933(2) 0.3043(2) 0.0389 1.0000 Uani . C30 C 0.3466(2) -0.0205(2) 0.3414(2) 0.0382 1.0000 Uani . C31 C 0.3724(3) 0.0601(2) 0.3025(3) 0.0574 1.0000 Uani . C32 C 0.3940(2) 0.0443(2) 0.5758(2) 0.0463 1.0000 Uani . C33 C 0.1886(2) 0.21905(19) 0.4259(2) 0.0380 1.0000 Uani . C34 C 0.2184(2) 0.35785(18) 0.5509(2) 0.0334 1.0000 Uani . C35 C 0.3144(2) 0.3802(2) 0.5737(2) 0.0378 1.0000 Uani . C36 C 0.3811(2) 0.3282(2) 0.6349(3) 0.0485 1.0000 Uani . C37 C 0.3464(3) 0.4532(2) 0.5399(2) 0.0430 1.0000 Uani . C38 C 0.2866(3) 0.5039(2) 0.4850(2) 0.0459 1.0000 Uani . C39 C 0.3250(3) 0.5798(2) 0.4441(3) 0.0604 1.0000 Uani . C40 C 0.1909(3) 0.4817(2) 0.4665(2) 0.0437 1.0000 Uani . C41 C 0.1553(2) 0.40928(19) 0.4989(2) 0.0381 1.0000 Uani . C42 C 0.0501(3) 0.3894(2) 0.4778(3) 0.0496 1.0000 Uani . H111 H -0.1022 0.0134 0.6845 0.0794 1.0000 Uiso R H113 H -0.0429 -0.0464 0.7553 0.0790 1.0000 Uiso R H112 H -0.0031 -0.0227 0.6609 0.0797 1.0000 Uiso R H122 H -0.1732 0.1154 0.7597 0.0864 1.0000 Uiso R H121 H -0.1469 0.1197 0.8669 0.0857 1.0000 Uiso R H123 H -0.1494 0.1995 0.8098 0.0859 1.0000 Uiso R H133 H -0.0293 0.2811 0.8764 0.0835 1.0000 Uiso R H131 H 0.0357 0.2399 0.9581 0.0834 1.0000 Uiso R H132 H 0.0827 0.2980 0.8873 0.0840 1.0000 Uiso R H141 H 0.2303 0.2447 0.8507 0.0784 1.0000 Uiso R H142 H 0.2545 0.1609 0.9023 0.0783 1.0000 Uiso R H143 H 0.2786 0.1732 0.7997 0.0781 1.0000 Uiso R H153 H 0.1708 0.0072 0.6703 0.0785 1.0000 Uiso R H151 H 0.1922 -0.0243 0.7705 0.0785 1.0000 Uiso R H152 H 0.2498 0.0496 0.7371 0.0791 1.0000 Uiso R H201 H 0.2838 0.1577 0.6322 0.0418 1.0000 Uiso R H251 H 0.1752 -0.1575 0.5301 0.0692 1.0000 Uiso R H253 H 0.2472 -0.0953 0.5843 0.0691 1.0000 Uiso R H252 H 0.1561 -0.0614 0.5208 0.0692 1.0000 Uiso R H261 H 0.2794 -0.2225 0.4339 0.0476 1.0000 Uiso R H281 H 0.4310 -0.2339 0.2557 0.0817 1.0000 Uiso R H282 H 0.4142 -0.2814 0.3471 0.0823 1.0000 Uiso R H283 H 0.3280 -0.2751 0.2677 0.0825 1.0000 Uiso R H291 H 0.4124 -0.0900 0.2533 0.0486 1.0000 Uiso R H312 H 0.4124 0.0523 0.2528 0.0895 1.0000 Uiso R H313 H 0.4081 0.0913 0.3507 0.0896 1.0000 Uiso R H311 H 0.3136 0.0893 0.2813 0.0892 1.0000 Uiso R H321 H 0.4126 -0.0048 0.5460 0.0715 1.0000 Uiso R H323 H 0.3826 0.0320 0.6377 0.0716 1.0000 Uiso R H322 H 0.4447 0.0840 0.5766 0.0718 1.0000 Uiso R H332 H 0.2280 0.1826 0.3939 0.0601 1.0000 Uiso R H331 H 0.1965 0.2734 0.4050 0.0598 1.0000 Uiso R H333 H 0.1211 0.2036 0.4120 0.0604 1.0000 Uiso R H361 H 0.4389 0.3591 0.6559 0.0741 1.0000 Uiso R H363 H 0.3489 0.3112 0.6873 0.0743 1.0000 Uiso R H362 H 0.3982 0.2801 0.6027 0.0740 1.0000 Uiso R H371 H 0.4118 0.4679 0.5559 0.0540 1.0000 Uiso R H391 H 0.2735 0.6192 0.4311 0.0968 1.0000 Uiso R H392 H 0.3745 0.6033 0.4862 0.0967 1.0000 Uiso R H393 H 0.3524 0.5672 0.3891 0.0962 1.0000 Uiso R H401 H 0.1495 0.5178 0.4306 0.0558 1.0000 Uiso R H422 H 0.0211 0.4267 0.4319 0.0776 1.0000 Uiso R H421 H 0.0194 0.3953 0.5337 0.0771 1.0000 Uiso R H423 H 0.0428 0.3337 0.4567 0.0772 1.0000 Uiso R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0311(2) 0.0295(2) 0.0274(2) -0.00020(18) 0.00313(15) 0.00132(18) C2 0.0349(16) 0.0393(17) 0.0343(16) -0.0006(13) 0.0043(13) -0.0013(14) O3 0.0406(13) 0.0410(13) 0.0668(17) 0.0067(12) -0.0006(12) 0.0083(11) C4 0.0349(16) 0.0305(15) 0.0346(16) 0.0019(13) 0.0047(12) -0.0028(12) O5 0.0501(14) 0.0516(15) 0.0370(12) -0.0120(11) 0.0076(10) -0.0119(11) C6 0.0383(17) 0.0364(16) 0.0302(15) 0.0049(13) 0.0057(12) 0.0070(13) C7 0.0348(16) 0.0417(17) 0.0300(15) 0.0038(13) -0.0002(12) 0.0035(13) C8 0.0399(16) 0.0376(17) 0.0268(14) 0.0005(13) 0.0011(12) 0.0094(14) C9 0.0331(16) 0.0446(18) 0.0267(14) 0.0077(13) 0.0040(12) 0.0037(13) C10 0.0422(17) 0.0360(16) 0.0281(15) 0.0044(12) 0.0026(12) -0.0009(13) C11 0.064(2) 0.0409(19) 0.048(2) 0.0063(16) 0.0006(17) -0.0125(18) C12 0.0397(19) 0.080(3) 0.047(2) 0.019(2) 0.0141(16) 0.0093(19) C13 0.073(3) 0.048(2) 0.0355(18) -0.0064(16) 0.0045(17) 0.0138(19) C14 0.0400(18) 0.060(2) 0.0453(19) 0.0062(18) -0.0081(15) -0.0029(17) C15 0.064(2) 0.045(2) 0.0450(19) 0.0087(16) 0.0184(17) 0.0213(18) B16 0.0334(17) 0.0298(16) 0.0304(17) -0.0028(13) 0.0006(13) 0.0022(14) Cl17 0.0477(5) 0.0342(4) 0.0438(4) -0.0104(3) 0.0124(3) -0.0048(3) N18 0.0351(13) 0.0240(12) 0.0335(13) -0.0020(10) 0.0052(10) 0.0007(10) C19 0.0330(15) 0.0252(14) 0.0330(15) -0.0025(12) 0.0068(12) -0.0026(12) C20 0.0348(15) 0.0300(15) 0.0332(15) -0.0036(12) 0.0043(12) -0.0008(12) C21 0.0308(15) 0.0292(15) 0.0363(16) -0.0030(12) 0.0039(12) -0.0008(12) N22 0.0378(14) 0.0283(13) 0.0359(14) -0.0045(11) 0.0002(11) 0.0005(11) C23 0.0342(16) 0.0300(15) 0.0336(15) -0.0056(12) -0.0046(12) 0.0044(12) C24 0.0364(16) 0.0324(16) 0.0350(16) -0.0012(13) -0.0024(12) 0.0011(13) C25 0.055(2) 0.0362(17) 0.0425(19) 0.0037(15) 0.0050(15) 0.0016(15) C26 0.0435(17) 0.0307(15) 0.0369(16) -0.0020(13) -0.0090(13) 0.0045(14) C27 0.0358(16) 0.0383(17) 0.0356(16) -0.0073(14) -0.0086(13) 0.0070(14) C28 0.062(2) 0.048(2) 0.045(2) -0.0106(17) -0.0070(17) 0.0174(18) C29 0.0346(16) 0.0489(19) 0.0332(16) -0.0082(14) 0.0029(13) -0.0001(14) C30 0.0352(16) 0.0376(17) 0.0413(17) -0.0058(14) 0.0016(13) -0.0026(13) C31 0.067(3) 0.045(2) 0.064(3) -0.0040(18) 0.023(2) -0.0101(19) C32 0.0371(17) 0.048(2) 0.052(2) -0.0136(16) -0.0038(15) 0.0104(15) C33 0.0496(19) 0.0299(16) 0.0349(16) 0.0020(13) 0.0067(14) 0.0009(14) C34 0.0395(16) 0.0264(14) 0.0354(16) -0.0012(12) 0.0097(13) -0.0013(13) C35 0.0414(17) 0.0348(16) 0.0386(17) -0.0088(13) 0.0110(14) -0.0041(14) C36 0.0375(17) 0.0423(19) 0.064(2) -0.0079(18) -0.0038(16) -0.0038(16) C37 0.0451(19) 0.0385(18) 0.0484(19) -0.0096(15) 0.0188(15) -0.0104(15) C38 0.064(2) 0.0303(16) 0.0472(19) -0.0058(15) 0.0251(17) -0.0070(16) C39 0.084(3) 0.0365(19) 0.067(3) 0.0001(18) 0.035(2) -0.0105(19) C40 0.057(2) 0.0300(16) 0.0461(19) 0.0013(14) 0.0163(16) 0.0053(15) C41 0.0440(18) 0.0303(16) 0.0410(17) -0.0009(13) 0.0100(14) 0.0033(14) C42 0.045(2) 0.045(2) 0.059(2) 0.0092(17) 0.0044(17) 0.0052(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' 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' 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' 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' 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' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' 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 C2 Fe1 C4 95.07(15) yes C2 Fe1 C6 159.90(13) yes C4 Fe1 C6 94.46(13) yes C2 Fe1 C7 136.32(14) yes C4 Fe1 C7 128.49(13) yes C6 Fe1 C7 39.14(12) yes C2 Fe1 C8 100.73(13) yes C4 Fe1 C8 157.73(13) yes C6 Fe1 C8 65.89(12) yes C7 Fe1 C8 39.37(11) yes C2 Fe1 C9 94.16(13) yes C4 Fe1 C9 124.08(13) yes C6 Fe1 C9 65.89(12) yes C7 Fe1 C9 66.14(12) yes C8 Fe1 C9 39.63(12) yes C2 Fe1 C10 121.98(14) yes C4 Fe1 C10 92.39(13) yes C6 Fe1 C10 39.85(12) yes C7 Fe1 C10 66.22(12) yes C8 Fe1 C10 65.93(12) yes C2 Fe1 B16 82.14(14) yes C4 Fe1 B16 92.16(14) yes C6 Fe1 B16 115.13(13) yes C7 Fe1 B16 91.89(13) yes C8 Fe1 B16 105.40(13) yes C9 Fe1 C10 38.74(12) yes C9 Fe1 B16 143.76(13) yes C10 Fe1 B16 154.89(13) yes Fe1 C2 O3 179.5(3) yes Fe1 C4 O5 174.7(3) yes Fe1 C6 C7 71.08(17) yes Fe1 C6 C10 70.28(17) yes C7 C6 C10 108.3(3) yes Fe1 C6 C15 130.2(2) yes C7 C6 C15 125.9(3) yes C10 C6 C15 125.4(3) yes Fe1 C7 C6 69.78(17) yes Fe1 C7 C8 69.83(17) yes C6 C7 C8 107.5(3) yes Fe1 C7 C14 130.6(2) yes C6 C7 C14 125.7(3) yes C8 C7 C14 126.5(3) yes Fe1 C8 C7 70.81(17) yes Fe1 C8 C9 70.31(16) yes C7 C8 C9 108.0(3) yes Fe1 C8 C13 131.4(2) yes C7 C8 C13 126.0(3) yes C9 C8 C13 125.4(3) yes Fe1 C9 C8 70.05(17) yes Fe1 C9 C10 70.55(17) yes C8 C9 C10 108.3(3) yes Fe1 C9 C12 126.6(2) yes C8 C9 C12 125.5(3) yes C10 C9 C12 126.1(3) yes Fe1 C10 C6 69.87(17) yes Fe1 C10 C9 70.71(18) yes C6 C10 C9 107.9(3) yes Fe1 C10 C11 126.7(2) yes C6 C10 C11 125.3(3) yes C9 C10 C11 126.8(3) yes C10 C11 H111 108.0 no C10 C11 H113 109.1 no H111 C11 H113 111.2 no C10 C11 H112 108.7 no H111 C11 H112 109.2 no H113 C11 H112 110.6 no C9 C12 H122 109.9 no C9 C12 H121 108.9 no H122 C12 H121 110.7 no C9 C12 H123 108.4 no H122 C12 H123 110.1 no H121 C12 H123 108.8 no C8 C13 H133 107.1 no C8 C13 H131 110.1 no H133 C13 H131 110.0 no C8 C13 H132 109.2 no H133 C13 H132 109.3 no H131 C13 H132 111.1 no C7 C14 H141 109.4 no C7 C14 H142 108.4 no H141 C14 H142 109.6 no C7 C14 H143 110.8 no H141 C14 H143 109.0 no H142 C14 H143 109.6 no C6 C15 H153 110.3 no C6 C15 H151 111.4 no H153 C15 H151 109.2 no C6 C15 H152 109.0 no H153 C15 H152 108.4 no H151 C15 H152 108.4 no Fe1 B16 Cl17 116.22(18) yes Fe1 B16 N18 132.6(2) yes Cl17 B16 N18 110.8(2) yes B16 N18 C19 123.8(2) yes B16 N18 C34 123.5(2) yes C19 N18 C34 112.7(2) yes N18 C19 C20 119.2(3) yes N18 C19 C33 116.0(3) yes C20 C19 C33 124.8(3) yes C19 C20 C21 127.9(3) yes C19 C20 H201 116.8 no C21 C20 H201 115.3 no C20 C21 N22 120.8(3) yes C20 C21 C32 114.5(3) yes N22 C21 C32 124.7(3) yes C21 N22 C23 120.0(3) yes N22 C23 C24 119.5(3) yes N22 C23 C30 120.0(3) yes C24 C23 C30 120.2(3) yes C23 C24 C25 120.5(3) yes C23 C24 C26 119.2(3) yes C25 C24 C26 120.3(3) yes C24 C25 H251 109.9 no C24 C25 H253 107.2 no H251 C25 H253 109.7 no C24 C25 H252 108.7 no H251 C25 H252 111.1 no H253 C25 H252 110.2 no C24 C26 C27 121.7(3) yes C24 C26 H261 119.8 no C27 C26 H261 118.5 no C26 C27 C28 119.5(3) yes C26 C27 C29 118.3(3) yes C28 C27 C29 122.2(3) yes C27 C28 H281 108.1 no C27 C28 H282 109.8 no H281 C28 H282 109.8 no C27 C28 H283 109.4 no H281 C28 H283 110.8 no H282 C28 H283 108.9 no C27 C29 C30 122.2(3) yes C27 C29 H291 120.2 no C30 C29 H291 117.7 no C23 C30 C29 118.3(3) yes C23 C30 C31 120.6(3) yes C29 C30 C31 121.1(3) yes C30 C31 H312 110.5 no C30 C31 H313 108.2 no H312 C31 H313 109.1 no C30 C31 H311 109.3 no H312 C31 H311 110.7 no H313 C31 H311 109.0 no C21 C32 H321 110.2 no C21 C32 H323 109.1 no H321 C32 H323 109.4 no C21 C32 H322 109.3 no H321 C32 H322 109.8 no H323 C32 H322 108.9 no C19 C33 H332 110.0 no C19 C33 H331 110.6 no H332 C33 H331 109.4 no C19 C33 H333 109.6 no H332 C33 H333 108.7 no H331 C33 H333 108.5 no N18 C34 C35 119.1(3) yes N18 C34 C41 120.3(3) yes C35 C34 C41 120.6(3) yes C34 C35 C36 121.1(3) yes C34 C35 C37 118.5(3) yes C36 C35 C37 120.4(3) yes C35 C36 H361 109.7 no C35 C36 H363 109.4 no H361 C36 H363 109.4 no C35 C36 H362 110.1 no H361 C36 H362 110.1 no H363 C36 H362 108.1 no C35 C37 C38 122.2(3) yes C35 C37 H371 117.8 no C38 C37 H371 119.9 no C37 C38 C39 121.0(4) yes C37 C38 C40 118.0(3) yes C39 C38 C40 120.9(4) yes C38 C39 H391 110.2 no C38 C39 H392 109.7 no H391 C39 H392 109.1 no C38 C39 H393 110.4 no H391 C39 H393 109.3 no H392 C39 H393 108.1 no C38 C40 C41 121.8(3) yes C38 C40 H401 117.7 no C41 C40 H401 120.5 no C40 C41 C34 118.7(3) yes C40 C41 C42 119.3(3) yes C34 C41 C42 122.0(3) yes C41 C42 H422 109.5 no C41 C42 H421 107.9 no H422 C42 H421 109.7 no C41 C42 H423 109.9 no H422 C42 H423 110.7 no H421 C42 H423 109.0 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Fe1 C2 1.740(3) yes Fe1 C4 1.750(3) yes Fe1 C6 2.116(3) yes Fe1 C7 2.133(3) yes Fe1 C8 2.120(3) yes Fe1 C9 2.124(3) yes Fe1 C10 2.121(3) yes Fe1 B16 2.021(4) yes C2 O3 1.157(4) yes C4 O5 1.154(4) yes C6 C7 1.423(4) yes C6 C10 1.444(4) yes C6 C15 1.499(4) yes C7 C8 1.433(4) yes C7 C14 1.500(4) yes C8 C9 1.439(4) yes C8 C13 1.498(4) yes C9 C10 1.408(4) yes C9 C12 1.499(4) yes C10 C11 1.504(5) yes C11 H111 0.968 no C11 H113 0.977 no C11 H112 0.970 no C12 H122 0.976 no C12 H121 0.956 no C12 H123 0.965 no C13 H133 0.965 no C13 H131 0.973 no C13 H132 0.977 no C14 H141 0.974 no C14 H142 0.981 no C14 H143 0.976 no C15 H153 0.962 no C15 H151 0.962 no C15 H152 0.970 no B16 Cl17 1.848(3) yes B16 N18 1.423(4) yes N18 C19 1.442(4) yes N18 C34 1.456(4) yes C19 C20 1.340(4) yes C19 C33 1.500(4) yes C20 C21 1.480(4) yes C20 H201 0.957 no C21 N22 1.280(4) yes C21 C32 1.508(4) yes N22 C23 1.423(4) yes C23 C24 1.405(4) yes C23 C30 1.401(5) yes C24 C25 1.510(5) yes C24 C26 1.390(4) yes C25 H251 0.975 no C25 H253 0.976 no C25 H252 0.980 no C26 C27 1.383(5) yes C26 H261 0.969 no C27 C28 1.509(5) yes C27 C29 1.389(5) yes C28 H281 0.979 no C28 H282 0.974 no C28 H283 0.989 no C29 C30 1.399(4) yes C29 H291 0.953 no C30 C31 1.507(5) yes C31 H312 0.976 no C31 H313 0.974 no C31 H311 0.977 no C32 H321 0.971 no C32 H323 0.965 no C32 H322 0.965 no C33 H332 0.972 no C33 H331 0.959 no C33 H333 0.978 no C34 C35 1.401(4) yes C34 C41 1.396(4) yes C35 C36 1.500(5) yes C35 C37 1.396(5) yes C36 H361 0.979 no C36 H363 0.975 no C36 H362 0.969 no C37 C38 1.384(5) yes C37 H371 0.953 no C38 C39 1.514(5) yes C38 C40 1.388(5) yes C39 H391 0.975 no C39 H392 0.963 no C39 H393 0.956 no C40 C41 1.399(4) yes C40 H401 0.953 no C41 C42 1.510(5) yes C42 H422 0.973 no C42 H421 0.973 no C42 H423 0.972 no