#------------------------------------------------------------------------------ #$Date: 2015-07-25 07:03:31 +0300 (Sat, 25 Jul 2015) $ #$Revision: 152546 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/03/59/7035954.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_7035954 loop_ _publ_author_name 'Adhikary, Amit' 'Jena, Himanshu Sekhar' 'Konar, Sanjit' _publ_section_title ; A Family of Fe3+ based Double Stranded Helicates Showing Magnetocaloric Effect, Rhodamine-B Dye and DNA binding Activities ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C5DT01569C _journal_year 2015 _chemical_formula_sum 'C36 H36 B2 F8 Fe2 N8 O10' _chemical_formula_weight 1026.05 _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yc' _space_group_name_H-M_alt 'P 1 2/c 1' _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2015-07-20 deposited with the CCDC. 2015-07-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 108.274(8) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.280(4) _cell_length_b 11.817(4) _cell_length_c 15.788(5) _cell_measurement_reflns_used 6248 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 65.49 _cell_measurement_theta_min 3.74 _cell_volume 2175.5(12) _computing_cell_refinement 'Bruker SAINT V7.60A (Bruker, 2008)' _computing_data_collection 'Bruker SMART V5.631 (Bruker, 2002)' _computing_data_reduction 'Bruker SAINT V7.60A (Bruker, 2008)' _computing_molecular_graphics 'SHELXS-97 (Sheldrick, 2008)' _computing_publication_material 'SHELXS-97 (Sheldrick, 2008' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0897 _diffrn_reflns_av_unetI/netI 0.0726 _diffrn_reflns_laue_measured_fraction_full 1.000 _diffrn_reflns_laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 10079 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 89.268 _diffrn_reflns_theta_min 3.740 _exptl_absorpt_coefficient_mu 6.229 _exptl_absorpt_correction_T_max 0.198 _exptl_absorpt_correction_T_min 0.110 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Brown _exptl_crystal_density_diffrn 1.566 _exptl_crystal_description Diamond _exptl_crystal_F_000 1044 _exptl_crystal_size_max 0.420 _exptl_crystal_size_mid 0.360 _exptl_crystal_size_min 0.260 _refine_diff_density_max 0.804 _refine_diff_density_min -0.671 _refine_diff_density_rms 0.100 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.162 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 299 _refine_ls_number_reflns 4989 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.162 _refine_ls_R_factor_all 0.0935 _refine_ls_R_factor_gt 0.0794 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+4.5635P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2064 _refine_ls_wR_factor_ref 0.2136 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4217 _reflns_number_total 4989 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5dt01569c2.cif _cod_data_source_block Complex2 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius ; _cod_database_code 7035954 _audit_block_doi 10.5517/cc12dpdk _shelx_shelxl_version_number 2014/7 _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_min 0.180 _shelx_estimated_absorpt_t_max 0.294 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL A11 in P1 New: P2/c CELL 1.54178 12.2800 11.8170 15.7880 90.000 108.274 90.000 ZERR 2 0.0040 0.0040 0.0050 0.000 0.008 0.000 LATT 1 SYMM - X , Y , 0.50000 - Z SFAC C B F Fe N O H UNIT 72 4 16 4 16 20 72 L.S. 50 ACTA BOND $H FMAP 2 PLAN 10 CONF SIZE 0.42 0.36 0.26 WGHT 0.071200 4.563500 FVAR 10.00720 FE3 4 0.000000 0.887235 0.250000 10.50000 0.03099 0.03107 = 0.03141 0.00000 0.00996 0.00000 FE4 4 0.000000 0.327506 0.250000 10.50000 0.03028 0.02896 = 0.02922 0.00000 0.00896 0.00000 O1 6 -0.032205 0.219728 0.156515 11.00000 0.03072 0.03333 = 0.03490 -0.00077 0.01114 0.00197 O2 6 -0.026695 0.451225 0.334726 11.00000 0.03711 0.03295 = 0.04134 0.00476 0.01304 0.00288 O3 6 -0.067550 0.757671 0.310037 11.00000 0.03635 0.04149 = 0.03788 -0.00301 0.00983 -0.00270 O4 6 0.101082 0.990076 0.229382 11.00000 0.04103 0.04431 = 0.04001 -0.00032 0.01101 0.00342 N1 5 -0.176849 0.368841 0.198437 11.00000 0.03147 0.03220 = 0.03388 -0.00187 0.01158 0.00017 N2 5 -0.212817 0.453597 0.246145 11.00000 0.03098 0.03045 = 0.03079 -0.00094 0.01116 -0.00018 AFIX 43 H2 7 -0.281358 0.480292 0.231723 11.00000 -1.20000 AFIX 0 N3 5 0.100517 0.765247 0.420490 11.00000 0.03578 0.02892 = 0.03550 -0.00322 0.01474 -0.00077 AFIX 43 H3 7 0.145155 0.743490 0.471564 11.00000 -1.20000 AFIX 0 N4 5 0.131309 0.848412 0.368532 11.00000 0.03441 0.03385 = 0.03447 0.00159 0.00934 0.00254 C4 1 -0.127790 0.486796 0.315848 11.00000 0.03593 0.02934 = 0.02803 -0.00085 0.00671 -0.00641 C48 1 -0.253628 0.334959 0.126299 11.00000 0.04062 0.03877 = 0.04202 0.00779 0.01423 0.00270 AFIX 43 H48 7 -0.325930 0.368162 0.109469 11.00000 -1.20000 AFIX 0 C54 1 -0.122634 0.194870 0.088752 11.00000 0.02801 0.03105 = 0.02679 -0.00264 0.00812 -0.00053 C55 1 0.239382 0.880946 0.396717 11.00000 0.03084 0.03436 = 0.02857 0.00048 0.01115 -0.00208 AFIX 43 H55 7 0.289613 0.848654 0.447818 11.00000 -1.20000 AFIX 0 C58 1 -0.003590 0.723614 0.383415 11.00000 0.04074 0.02421 = 0.02999 0.00216 0.01715 0.00102 C66 1 -0.108019 0.106359 0.027700 11.00000 0.03494 0.03342 = 0.04224 0.00151 0.01385 0.00609 AFIX 43 H66 7 -0.038764 0.067811 0.040002 11.00000 -1.20000 AFIX 0 C68 1 0.373146 1.143836 0.275053 11.00000 0.03485 0.05733 = 0.03304 -0.00703 0.01069 0.00166 AFIX 43 H68 7 0.404031 1.203699 0.251894 11.00000 -1.20000 AFIX 0 C70 1 -0.319843 0.218793 -0.008389 11.00000 0.04413 0.04061 = 0.04896 0.00552 0.01580 -0.00040 AFIX 43 H70 7 -0.389084 0.257548 -0.021646 11.00000 -1.20000 AFIX 0 C72 1 -0.046210 0.634081 0.436500 11.00000 0.03654 0.03233 = 0.03388 -0.00101 0.01003 0.00162 AFIX 23 H72A 7 0.013122 0.577508 0.458810 11.00000 -1.20000 H72B 7 -0.059781 0.670091 0.487484 11.00000 -1.20000 AFIX 0 C79 1 0.207199 1.021374 0.268650 11.00000 0.02411 0.03470 = 0.02206 0.00208 0.00910 0.00448 C85 1 -0.199411 0.080362 -0.049406 11.00000 0.05221 0.04037 = 0.04134 -0.00557 0.01560 -0.01027 AFIX 43 H85 7 -0.188899 0.026778 -0.089281 11.00000 -1.20000 AFIX 0 C87 1 0.258929 1.114421 0.234754 11.00000 0.03113 0.03151 = 0.03005 0.00753 0.00774 0.00231 AFIX 43 H87 7 0.214957 1.154914 0.185345 11.00000 -1.20000 AFIX 0 C89 1 -0.155521 0.576118 0.380978 11.00000 0.04406 0.03356 = 0.03240 0.00124 0.00846 0.00266 AFIX 23 H89A 7 -0.208908 0.632162 0.346502 11.00000 -1.20000 H89B 7 -0.191194 0.538177 0.419966 11.00000 -1.20000 AFIX 0 C90 1 0.280875 0.967688 0.348029 11.00000 0.02904 0.03092 = 0.03265 -0.00070 0.00750 0.00045 C91 1 -0.229432 0.245554 0.070481 11.00000 0.03574 0.03537 = 0.03347 -0.00144 0.00941 -0.00045 C96 1 -0.305434 0.133619 -0.066985 11.00000 0.04743 0.04434 = 0.04931 -0.00583 0.01887 -0.00237 AFIX 43 H96 7 -0.366216 0.113363 -0.116804 11.00000 -1.20000 AFIX 0 C98 1 0.396525 0.997880 0.384604 11.00000 0.03237 0.03978 = 0.03729 -0.00538 0.01061 -0.00143 AFIX 43 H98 7 0.443104 0.958141 0.433402 11.00000 -1.20000 AFIX 0 C113 1 0.442319 1.086015 0.349082 11.00000 0.03896 0.04334 = 0.04579 -0.00344 0.01418 -0.00363 AFIX 43 H113 7 0.518794 1.106424 0.374533 11.00000 -1.20000 AFIX 0 F1 3 0.419878 0.320651 0.013063 11.00000 0.11517 0.10341 = 0.14404 0.00361 0.05178 0.00410 F2 3 0.270938 0.312842 0.067790 11.00000 0.07383 0.08470 = 0.08274 -0.00685 0.02589 -0.00582 F3 3 0.427693 0.397907 0.137592 11.00000 0.19834 0.29585 = 0.11831 0.01566 0.01112 -0.12247 F4 3 0.325155 0.464988 0.012399 11.00000 0.26159 0.13854 = 0.23976 0.10532 0.19056 0.11103 O10S 6 0.413691 0.570416 0.315681 11.00000 0.07602 0.12217 = 0.18837 0.06151 0.03901 0.01381 B1 2 0.354347 0.381343 0.058475 11.00000 0.16597 0.12884 = 0.25686 -0.01820 0.11971 -0.01364 HKLF 4 1 0.0000 1.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 REM A11 in P1 New: P2/c REM R1 = 0.0794 for 4217 Fo > 4sig(Fo) and 0.0935 for all 4989 data REM 299 parameters refined using 0 restraints END WGHT 0.0741 4.4799 REM Highest difference peak 0.804, deepest hole -0.671, 1-sigma level 0.100 Q1 1 0.4164 0.5420 0.2802 11.00000 0.05 0.80 Q2 1 0.3565 0.4798 0.0355 11.00000 0.05 0.69 Q3 1 0.4228 0.6847 0.3072 11.00000 0.05 0.62 Q4 1 0.3779 0.6166 0.3172 11.00000 0.05 0.59 Q5 1 0.4544 0.6345 0.3336 11.00000 0.05 0.58 Q6 1 0.0000 1.0786 0.2500 10.50000 0.05 0.29 Q7 1 0.0280 0.9224 0.2221 11.00000 0.05 0.29 Q8 1 -0.0001 0.2802 0.2250 11.00000 0.05 0.28 Q9 1 -0.4320 0.3242 -0.1571 11.00000 0.05 0.28 Q10 1 0.2920 0.4167 -0.0304 11.00000 0.05 0.28 ; _shelx_res_checksum 28449 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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_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 Fe3 Fe 0.0000 0.88724(9) 0.2500 0.0311(2) Uani 1 2 d S T P Fe4 Fe 0.0000 0.32751(8) 0.2500 0.0296(2) Uani 1 2 d S T P O1 O -0.0322(3) 0.2197(3) 0.1565(2) 0.0328(6) Uani 1 1 d . . . O2 O -0.0267(3) 0.4512(3) 0.3347(2) 0.0370(7) Uani 1 1 d . . . O3 O -0.0675(3) 0.7577(3) 0.3100(2) 0.0390(7) Uani 1 1 d . . . O4 O 0.1011(3) 0.9901(3) 0.2294(2) 0.0422(8) Uani 1 1 d . . . N1 N -0.1768(3) 0.3688(3) 0.1984(3) 0.0322(8) Uani 1 1 d . . . N2 N -0.2128(3) 0.4536(3) 0.2461(2) 0.0304(7) Uani 1 1 d . . . H2 H -0.2814 0.4803 0.2317 0.036 Uiso 1 1 calc R U . N3 N 0.1005(3) 0.7652(3) 0.4205(3) 0.0326(8) Uani 1 1 d . . . H3 H 0.1452 0.7435 0.4716 0.039 Uiso 1 1 calc R U . N4 N 0.1313(3) 0.8484(3) 0.3685(3) 0.0346(8) Uani 1 1 d . . . C4 C -0.1278(4) 0.4868(4) 0.3158(3) 0.0319(9) Uani 1 1 d . . . C48 C -0.2536(5) 0.3350(4) 0.1263(3) 0.0402(10) Uani 1 1 d . . . H48 H -0.3259 0.3682 0.1095 0.048 Uiso 1 1 calc R U . C54 C -0.1226(4) 0.1949(4) 0.0888(3) 0.0287(8) Uani 1 1 d . . . C55 C 0.2394(4) 0.8809(4) 0.3967(3) 0.0308(9) Uani 1 1 d . . . H55 H 0.2896 0.8487 0.4478 0.037 Uiso 1 1 calc R U . C58 C -0.0036(4) 0.7236(4) 0.3834(3) 0.0302(8) Uani 1 1 d . . . C66 C -0.1080(4) 0.1064(4) 0.0277(3) 0.0365(10) Uani 1 1 d . . . H66 H -0.0388 0.0678 0.0400 0.044 Uiso 1 1 calc R U . C68 C 0.3731(4) 1.1438(5) 0.2751(3) 0.0417(11) Uani 1 1 d . . . H68 H 0.4040 1.2037 0.2519 0.050 Uiso 1 1 calc R U . C70 C -0.3198(5) 0.2188(5) -0.0084(4) 0.0443(11) Uani 1 1 d . . . H70 H -0.3891 0.2575 -0.0216 0.053 Uiso 1 1 calc R U . C72 C -0.0462(4) 0.6341(4) 0.4365(3) 0.0345(9) Uani 1 1 d . . . H72A H 0.0131 0.5775 0.4588 0.041 Uiso 1 1 calc R U . H72B H -0.0598 0.6701 0.4875 0.041 Uiso 1 1 calc R U . C79 C 0.2072(3) 1.0214(4) 0.2687(3) 0.0265(8) Uani 1 1 d . . . C85 C -0.1994(5) 0.0804(5) -0.0494(4) 0.0444(11) Uani 1 1 d . . . H85 H -0.1889 0.0268 -0.0893 0.053 Uiso 1 1 calc R U . C87 C 0.2589(4) 1.1144(4) 0.2348(3) 0.0313(9) Uani 1 1 d . . . H87 H 0.2150 1.1549 0.1853 0.038 Uiso 1 1 calc R U . C89 C -0.1555(4) 0.5761(4) 0.3810(3) 0.0375(10) Uani 1 1 d . . . H89A H -0.2089 0.6322 0.3465 0.045 Uiso 1 1 calc R U . H89B H -0.1912 0.5382 0.4200 0.045 Uiso 1 1 calc R U . C90 C 0.2809(4) 0.9677(4) 0.3480(3) 0.0314(9) Uani 1 1 d . . . C91 C -0.2294(4) 0.2456(4) 0.0705(3) 0.0352(9) Uani 1 1 d . . . C96 C -0.3054(5) 0.1336(5) -0.0670(4) 0.0462(12) Uani 1 1 d . . . H96 H -0.3662 0.1134 -0.1168 0.055 Uiso 1 1 calc R U . C98 C 0.3965(4) 0.9979(4) 0.3846(3) 0.0366(9) Uani 1 1 d . . . H98 H 0.4431 0.9581 0.4334 0.044 Uiso 1 1 calc R U . C113 C 0.4423(5) 1.0860(5) 0.3491(4) 0.0425(11) Uani 1 1 d . . . H113 H 0.5188 1.1064 0.3745 0.051 Uiso 1 1 calc R U . F1 F 0.4199(6) 0.3207(6) 0.0131(5) 0.118(2) Uani 1 1 d . . . F2 F 0.2709(4) 0.3128(4) 0.0678(3) 0.0801(12) Uani 1 1 d . . . F3 F 0.4277(10) 0.3979(12) 0.1376(7) 0.213(6) Uani 1 1 d . . . F4 F 0.3252(9) 0.4650(8) 0.0124(7) 0.187(5) Uani 1 1 d . . . O10S O 0.4137(6) 0.5704(7) 0.3157(7) 0.129(3) Uani 1 1 d . . . B1 B 0.354(2) 0.3813(19) 0.058(2) 0.172(10) Uani 1 1 d . . . 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 Fe3 0.0310(5) 0.0311(5) 0.0314(5) 0.000 0.0100(4) 0.000 Fe4 0.0303(5) 0.0290(5) 0.0292(5) 0.000 0.0090(4) 0.000 O1 0.0307(15) 0.0333(16) 0.0349(15) -0.0008(13) 0.0111(12) 0.0020(12) O2 0.0371(17) 0.0330(16) 0.0413(17) 0.0048(14) 0.0130(14) 0.0029(13) O3 0.0364(17) 0.0415(18) 0.0379(16) -0.0030(14) 0.0098(14) -0.0027(14) O4 0.0410(18) 0.0443(19) 0.0400(17) -0.0003(16) 0.0110(14) 0.0034(16) N1 0.0315(18) 0.0322(18) 0.0339(18) -0.0019(15) 0.0116(15) 0.0002(15) N2 0.0310(18) 0.0304(18) 0.0308(17) -0.0009(14) 0.0112(14) -0.0002(14) N3 0.0358(19) 0.0289(17) 0.0355(18) -0.0032(15) 0.0147(15) -0.0008(15) N4 0.0344(19) 0.0339(19) 0.0345(18) 0.0016(16) 0.0093(15) 0.0025(16) C4 0.036(2) 0.029(2) 0.0280(19) -0.0008(16) 0.0067(16) -0.0064(17) C48 0.041(2) 0.039(3) 0.042(2) 0.008(2) 0.014(2) 0.003(2) C54 0.0280(19) 0.031(2) 0.0268(18) -0.0026(16) 0.0081(15) -0.0005(16) C55 0.031(2) 0.034(2) 0.0286(19) 0.0005(17) 0.0111(16) -0.0021(17) C58 0.041(2) 0.0242(19) 0.0300(19) 0.0022(16) 0.0171(17) 0.0010(17) C66 0.035(2) 0.033(2) 0.042(2) 0.0015(19) 0.0139(19) 0.0061(18) C68 0.035(2) 0.057(3) 0.033(2) -0.007(2) 0.0107(18) 0.002(2) C70 0.044(3) 0.041(3) 0.049(3) 0.006(2) 0.016(2) 0.000(2) C72 0.037(2) 0.032(2) 0.034(2) -0.0010(18) 0.0100(18) 0.0016(18) C79 0.0241(18) 0.035(2) 0.0221(17) 0.0021(15) 0.0091(14) 0.0045(16) C85 0.052(3) 0.040(3) 0.041(3) -0.006(2) 0.016(2) -0.010(2) C87 0.031(2) 0.032(2) 0.030(2) 0.0075(16) 0.0077(16) 0.0023(17) C89 0.044(3) 0.034(2) 0.032(2) 0.0012(18) 0.0085(18) 0.003(2) C90 0.029(2) 0.031(2) 0.033(2) -0.0007(17) 0.0075(16) 0.0005(16) C91 0.036(2) 0.035(2) 0.033(2) -0.0014(18) 0.0094(17) -0.0005(19) C96 0.047(3) 0.044(3) 0.049(3) -0.006(2) 0.019(2) -0.002(2) C98 0.032(2) 0.040(2) 0.037(2) -0.0054(19) 0.0106(18) -0.0014(19) C113 0.039(2) 0.043(3) 0.046(3) -0.003(2) 0.014(2) -0.004(2) F1 0.115(5) 0.103(5) 0.144(6) 0.004(4) 0.052(4) 0.004(4) F2 0.074(3) 0.085(3) 0.083(3) -0.007(2) 0.026(2) -0.006(2) F3 0.198(10) 0.296(16) 0.118(7) 0.016(8) 0.011(6) -0.122(10) F4 0.262(12) 0.139(7) 0.240(10) 0.105(7) 0.191(10) 0.111(7) O10S 0.076(4) 0.122(6) 0.188(9) 0.062(6) 0.039(5) 0.014(4) B1 0.17(2) 0.129(16) 0.26(3) -0.018(19) 0.12(2) -0.014(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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' 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 O4 Fe3 O4 97.2(2) 2 . O4 Fe3 N4 85.98(16) 2 2 O4 Fe3 N4 111.03(15) . 2 O4 Fe3 N4 111.03(15) 2 . O4 Fe3 N4 85.98(16) . . N4 Fe3 N4 154.8(2) 2 . O4 Fe3 O3 91.02(15) 2 . O4 Fe3 O3 160.90(14) . . N4 Fe3 O3 86.65(15) 2 . N4 Fe3 O3 74.98(15) . . O4 Fe3 O3 160.90(14) 2 2 O4 Fe3 O3 91.02(15) . 2 N4 Fe3 O3 74.98(15) 2 2 N4 Fe3 O3 86.65(14) . 2 O3 Fe3 O3 86.57(19) . 2 O1 Fe4 O1 95.5(2) 2 . O1 Fe4 O2 159.83(13) 2 2 O1 Fe4 O2 90.46(13) . 2 O1 Fe4 O2 90.46(13) 2 . O1 Fe4 O2 159.83(13) . . O2 Fe4 O2 90.46(18) 2 . O1 Fe4 N1 113.07(14) 2 . O1 Fe4 N1 85.26(14) . . O2 Fe4 N1 86.57(14) 2 . O2 Fe4 N1 74.68(14) . . O1 Fe4 N1 85.27(14) 2 2 O1 Fe4 N1 113.07(14) . 2 O2 Fe4 N1 74.68(14) 2 2 O2 Fe4 N1 86.57(14) . 2 N1 Fe4 N1 153.4(2) . 2 C54 O1 Fe4 134.6(3) . . C4 O2 Fe4 115.3(3) . . C58 O3 Fe3 115.6(3) . . C79 O4 Fe3 136.9(3) . . C48 N1 N2 115.3(4) . . C48 N1 Fe4 129.9(3) . . N2 N1 Fe4 114.5(3) . . C4 N2 N1 111.1(4) . . C4 N2 H2 124.4 . . N1 N2 H2 124.4 . . C58 N3 N4 113.7(4) . . C58 N3 H3 123.2 . . N4 N3 H3 123.2 . . C55 N4 N3 115.7(4) . . C55 N4 Fe3 130.3(3) . . N3 N4 Fe3 113.6(3) . . O2 C4 N2 124.4(4) . . O2 C4 C89 117.9(4) . . N2 C4 C89 117.8(4) . . N1 C48 C91 121.6(5) . . N1 C48 H48 119.2 . . C91 C48 H48 119.2 . . O1 C54 C91 125.2(4) . . O1 C54 C66 116.6(4) . . C91 C54 C66 118.2(4) . . N4 C55 C90 120.4(4) . . N4 C55 H55 119.8 . . C90 C55 H55 119.8 . . O3 C58 N3 122.1(4) . . O3 C58 C72 120.4(4) . . N3 C58 C72 117.5(4) . . C85 C66 C54 119.6(4) . . C85 C66 H66 120.2 . . C54 C66 H66 120.2 . . C113 C68 C87 121.6(5) . . C113 C68 H68 119.2 . . C87 C68 H68 119.2 . . C96 C70 C91 120.5(5) . . C96 C70 H70 119.7 . . C91 C70 H70 119.7 . . C89 C72 C58 112.7(4) . . C89 C72 H72A 109.1 . . C58 C72 H72A 109.1 . . C89 C72 H72B 109.1 . . C58 C72 H72B 109.1 . . H72A C72 H72B 107.8 . . O4 C79 C90 123.2(4) . . O4 C79 C87 121.6(4) . . C90 C79 C87 115.2(4) . . C96 C85 C66 121.0(5) . . C96 C85 H85 119.5 . . C66 C85 H85 119.5 . . C68 C87 C79 121.0(4) . . C68 C87 H87 119.5 . . C79 C87 H87 119.5 . . C72 C89 C4 110.2(4) . . C72 C89 H89A 109.6 . . C4 C89 H89A 109.6 . . C72 C89 H89B 109.6 . . C4 C89 H89B 109.6 . . H89A C89 H89B 108.1 . . C98 C90 C79 121.6(4) . . C98 C90 C55 115.9(4) . . C79 C90 C55 122.5(4) . . C54 C91 C70 121.0(4) . . C54 C91 C48 122.9(4) . . C70 C91 C48 116.0(5) . . C85 C96 C70 119.4(5) . . C85 C96 H96 120.3 . . C70 C96 H96 120.3 . . C113 C98 C90 120.9(5) . . C113 C98 H98 119.6 . . C90 C98 H98 119.6 . . C98 C113 C68 119.5(5) . . C98 C113 H113 120.3 . . C68 C113 H113 120.3 . . F4 B1 F3 116(2) . . F4 B1 F2 118(3) . . F3 B1 F2 108(2) . . F4 B1 F1 102(2) . . F3 B1 F1 103(2) . . F2 B1 F1 108.7(16) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe3 O4 1.838(4) 2 Fe3 O4 1.838(4) . Fe3 N4 2.102(4) 2 Fe3 N4 2.102(4) . Fe3 O3 2.103(4) . Fe3 O3 2.103(4) 2 Fe4 O1 1.895(3) 2 Fe4 O1 1.895(3) . Fe4 O2 2.076(3) 2 Fe4 O2 2.076(3) . Fe4 N1 2.123(4) . Fe4 N1 2.123(4) 2 O1 C54 1.311(5) . O2 C4 1.255(6) . O3 C58 1.245(6) . O4 C79 1.309(5) . N1 C48 1.293(7) . N1 N2 1.405(5) . N2 C4 1.317(6) . N2 H2 0.8600 . N3 C58 1.323(6) . N3 N4 1.406(5) . N3 H3 0.8600 . N4 C55 1.318(6) . C4 C89 1.583(6) . C48 C91 1.465(7) . C48 H48 0.9300 . C54 C91 1.387(6) . C54 C66 1.471(6) . C55 C90 1.465(6) . C55 H55 0.9300 . C58 C72 1.540(6) . C66 C85 1.407(7) . C66 H66 0.9300 . C68 C113 1.390(8) . C68 C87 1.390(7) . C68 H68 0.9300 . C70 C96 1.415(8) . C70 C91 1.420(7) . C70 H70 0.9300 . C72 C89 1.517(7) . C72 H72A 0.9700 . C72 H72B 0.9700 . C79 C90 1.442(6) . C79 C87 1.453(6) . C85 C96 1.393(8) . C85 H85 0.9300 . C87 H87 0.9300 . C89 H89A 0.9700 . C89 H89B 0.9700 . C90 C98 1.401(6) . C96 H96 0.9300 . C98 C113 1.383(7) . C98 H98 0.9300 . C113 H113 0.9300 . F1 B1 1.43(2) . F2 B1 1.35(2) . F3 B1 1.31(3) . F4 B1 1.21(3) . 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 O1 Fe4 O1 C54 118.1(4) 2 O2 Fe4 O1 C54 -81.2(4) 2 O2 Fe4 O1 C54 11.4(7) . N1 Fe4 O1 C54 5.3(4) . N1 Fe4 O1 C54 -154.7(4) 2 O4 Fe3 O4 C79 113.0(5) 2 N4 Fe3 O4 C79 -158.5(4) 2 N4 Fe3 O4 C79 2.3(4) . O3 Fe3 O4 C79 -1.8(8) . O3 Fe3 O4 C79 -84.2(4) 2 C48 N1 N2 C4 -176.8(4) . Fe4 N1 N2 C4 -2.2(4) . C58 N3 N4 C55 -171.0(4) . C58 N3 N4 Fe3 2.6(4) . Fe4 O2 C4 N2 -2.4(6) . Fe4 O2 C4 C89 176.6(3) . N1 N2 C4 O2 3.1(6) . N1 N2 C4 C89 -175.8(4) . N2 N1 C48 C91 -178.8(4) . Fe4 N1 C48 C91 7.6(7) . Fe4 O1 C54 C91 -3.1(7) . Fe4 O1 C54 C66 176.6(3) . N3 N4 C55 C90 -179.6(4) . Fe3 N4 C55 C90 8.1(6) . Fe3 O3 C58 N3 -0.9(5) . Fe3 O3 C58 C72 176.3(3) . N4 N3 C58 O3 -1.2(6) . N4 N3 C58 C72 -178.5(4) . O1 C54 C66 C85 -176.1(4) . C91 C54 C66 C85 3.7(7) . O3 C58 C72 C89 13.9(6) . N3 C58 C72 C89 -168.8(4) . Fe3 O4 C79 C90 3.8(7) . Fe3 O4 C79 C87 -175.8(3) . C54 C66 C85 C96 -2.9(8) . C113 C68 C87 C79 -0.1(7) . O4 C79 C87 C68 -177.4(4) . C90 C79 C87 C68 2.9(6) . C58 C72 C89 C4 76.1(5) . O2 C4 C89 C72 20.5(6) . N2 C4 C89 C72 -160.4(4) . O4 C79 C90 C98 175.3(4) . C87 C79 C90 C98 -5.1(6) . O4 C79 C90 C55 -6.4(7) . C87 C79 C90 C55 173.2(4) . N4 C55 C90 C98 178.7(4) . N4 C55 C90 C79 0.3(7) . O1 C54 C91 C70 175.2(4) . C66 C54 C91 C70 -4.5(7) . O1 C54 C91 C48 0.1(7) . C66 C54 C91 C48 -179.6(4) . C96 C70 C91 C54 4.6(8) . C96 C70 C91 C48 -180.0(5) . N1 C48 C91 C54 -2.7(7) . N1 C48 C91 C70 -178.0(5) . C66 C85 C96 C70 2.8(8) . C91 C70 C96 C85 -3.6(8) . C79 C90 C98 C113 4.4(7) . C55 C90 C98 C113 -174.0(4) . C90 C98 C113 C68 -1.3(7) . C87 C68 C113 C98 -0.9(8) .