data_7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C116 H104 D4 Fe2 N4 O8' _chemical_formula_weight 1801.79 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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'D' 'D' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3905(10) _cell_length_b 14.7167(13) _cell_length_c 15.2859(14) _cell_angle_alpha 77.822(2) _cell_angle_beta 72.178(2) _cell_angle_gamma 82.189(2) _cell_volume 2377.5(4) _cell_formula_units_Z 1 _cell_measurement_temperature 198(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.258 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 948 _exptl_absorpt_coefficient_mu 0.367 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.943262 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details Sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 198(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18881 _diffrn_reflns_av_R_equivalents 0.1121 _diffrn_reflns_av_sigmaI/netI 0.2143 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 25.50 _reflns_number_total 8802 _reflns_number_gt 3757 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8802 _refine_ls_number_parameters 600 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.2036 _refine_ls_R_factor_gt 0.0779 _refine_ls_wR_factor_ref 0.3071 _refine_ls_wR_factor_gt 0.2018 _refine_ls_goodness_of_fit_ref 0.830 _refine_ls_restrained_S_all 0.830 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.4107(10) 0.1400(8) 0.7272(8) 0.038(3) Uani 0.70 1 d PD A 1 C2 C 0.4832(9) 0.2339(6) 0.6878(6) 0.058(3) Uani 1 1 d D . . C3 C 0.5915(8) 0.2084(6) 0.5291(6) 0.053(2) Uani 1 1 d . . . H3A D 0.6157 0.1487 0.5626 0.064 Uiso 1 1 calc R A . H3B D 0.6594 0.2480 0.5122 0.064 Uiso 1 1 calc R . . C4 C 0.5659(7) 0.1946(6) 0.4417(6) 0.047(2) Uani 1 1 d . A . C5 C 0.4923(8) 0.1259(6) 0.4465(7) 0.056(2) Uani 1 1 d . . . H5 D 0.4590 0.0890 0.5042 0.067 Uiso 1 1 calc R A . C6 C 0.4662(9) 0.1099(7) 0.3701(7) 0.064(3) Uani 1 1 d . A . H6 D 0.4178 0.0618 0.3755 0.077 Uiso 1 1 calc R . . C7 C 0.5117(10) 0.1647(8) 0.2860(8) 0.068(3) Uani 1 1 d . . . H7 D 0.4946 0.1537 0.2336 0.082 Uiso 1 1 calc R A . C8 C 0.5818(10) 0.2356(8) 0.2775(7) 0.074(3) Uani 1 1 d . A . H8 D 0.6101 0.2743 0.2201 0.089 Uiso 1 1 calc R . . C9 C 0.6110(8) 0.2495(6) 0.3554(7) 0.061(3) Uani 1 1 d . . . H9 D 0.6615 0.2964 0.3493 0.073 Uiso 1 1 calc R A . C10 C 0.4626(8) 0.3498(6) 0.5541(6) 0.048(2) Uani 1 1 d . . . H10A D 0.4807 0.3593 0.4867 0.057 Uiso 1 1 calc R A . H10B D 0.5202 0.3834 0.5682 0.057 Uiso 1 1 calc R . . C11 C 0.3318(8) 0.3907(5) 0.5945(5) 0.042(2) Uani 1 1 d . A . C12 C 0.3111(8) 0.4736(6) 0.6267(5) 0.049(2) Uani 1 1 d . . . H12 D 0.3777 0.5031 0.6279 0.059 Uiso 1 1 calc R A . C13 C 0.1928(10) 0.5134(7) 0.6572(6) 0.065(3) Uani 1 1 d . A . H13 D 0.1802 0.5702 0.6776 0.078 Uiso 1 1 calc R . . C14 C 0.0925(10) 0.4696(8) 0.6579(7) 0.072(3) Uani 1 1 d . . . H14 D 0.0124 0.4964 0.6783 0.087 Uiso 1 1 calc R A . C15 C 0.1135(9) 0.3874(8) 0.6283(7) 0.070(3) Uani 1 1 d . A . H15 D 0.0467 0.3567 0.6296 0.084 Uiso 1 1 calc R . . C16 C 0.2324(9) 0.3474(6) 0.5959(7) 0.060(2) Uani 1 1 d . . . H16 D 0.2445 0.2909 0.5751 0.072 Uiso 1 1 calc R A . C100 C 0.4238(6) -0.1291(5) 0.9925(6) 0.0315(17) Uani 1 1 d . . . C101 C 0.3617(7) -0.2084(5) 0.9827(5) 0.0328(18) Uani 1 1 d . . . C102 C 0.4116(7) -0.3011(5) 1.0027(5) 0.0358(18) Uani 1 1 d . . . C103 C 0.3499(7) -0.3726(5) 0.9946(6) 0.044(2) Uani 1 1 d . . . H103 D 0.3815 -0.4340 1.0077 0.053 Uiso 1 1 calc R . . C104 C 0.2425(8) -0.3546(5) 0.9675(6) 0.048(2) Uani 1 1 d . . . H104 D 0.2022 -0.4038 0.9634 0.057 Uiso 1 1 calc R . . C105 C 0.1951(7) -0.2639(5) 0.9466(5) 0.0409(19) Uani 1 1 d . . . H105 D 0.1234 -0.2521 0.9277 0.049 Uiso 1 1 calc R . . C106 C 0.2549(7) -0.1891(5) 0.9540(5) 0.0326(17) Uani 1 1 d . . . C107 C 0.2020(6) -0.0922(5) 0.9287(5) 0.0339(18) Uani 1 1 d . . . C108 C 0.1765(6) -0.0280(5) 0.9896(5) 0.0341(17) Uani 1 1 d . . . H108 D 0.1904 -0.0460 1.0479 0.041 Uiso 1 1 calc R . . C109 C 0.1303(6) 0.0626(5) 0.9623(6) 0.0372(19) Uani 1 1 d . . . H109 D 0.1161 0.1051 1.0023 0.045 Uiso 1 1 calc R . . C110 C 0.1050(7) 0.0911(5) 0.8774(6) 0.0389(19) Uani 1 1 d . . . C111 C 0.1275(7) 0.0256(5) 0.8196(6) 0.0404(19) Uani 1 1 d . . . H111 D 0.1090 0.0427 0.7629 0.048 Uiso 1 1 calc R . . C112 C 0.1759(7) -0.0630(5) 0.8433(5) 0.0381(19) Uani 1 1 d . . . H112 D 0.1916 -0.1044 0.8020 0.046 Uiso 1 1 calc R . . C113 C 0.0555(8) 0.1901(6) 0.8488(7) 0.056(2) Uani 1 1 d . . . H11A D 0.0640 0.2022 0.7831 0.084 Uiso 1 1 calc R . . H11B D 0.1013 0.2327 0.8626 0.084 Uiso 1 1 calc R . . H11C D -0.0303 0.1982 0.8828 0.084 Uiso 1 1 calc R . . C114 C 0.5283(7) -0.3230(5) 1.0294(5) 0.0374(19) Uani 1 1 d . . . C115 C 0.5395(8) -0.3997(5) 1.0987(6) 0.048(2) Uani 1 1 d . . . H115 D 0.4718 -0.4344 1.1307 0.057 Uiso 1 1 calc R . . C116 C 0.6503(9) -0.4244(6) 1.1200(6) 0.048(2) Uani 1 1 d . . . H116 D 0.6548 -0.4755 1.1668 0.058 Uiso 1 1 calc R . . C117 C 0.7537(8) -0.3768(6) 1.0752(6) 0.046(2) Uani 1 1 d . . . C118 C 0.7418(8) -0.2993(5) 1.0085(6) 0.044(2) Uani 1 1 d . . . H118 D 0.8092 -0.2639 0.9786 0.052 Uiso 1 1 calc R . . C119 C 0.6333(7) -0.2730(5) 0.9848(5) 0.0387(19) Uani 1 1 d . . . H119 D 0.6296 -0.2212 0.9386 0.046 Uiso 1 1 calc R . . C120 C 0.8754(9) -0.4090(7) 1.0950(7) 0.067(3) Uani 1 1 d . . . H12A D 0.8677 -0.4070 1.1588 0.101 Uiso 1 1 calc R . . H12B D 0.9375 -0.3689 1.0545 0.101 Uiso 1 1 calc R . . H12C D 0.8990 -0.4718 1.0842 0.101 Uiso 1 1 calc R . . C200 C 0.7832(6) 0.0062(5) 0.7398(5) 0.0278(16) Uani 1 1 d . A . C201 C 0.9125(6) 0.0078(5) 0.6726(5) 0.0317(17) Uani 1 1 d . . . C202 C 0.9595(7) 0.0933(5) 0.6249(5) 0.0335(17) Uani 1 1 d . . . C203 C 1.0833(7) 0.0915(6) 0.5658(5) 0.048(2) Uani 1 1 d . . . H203 D 1.1176 0.1473 0.5342 0.057 Uiso 1 1 calc R . . C204 C 1.1528(8) 0.0088(7) 0.5547(6) 0.055(2) Uani 1 1 d . . . H204 D 1.2328 0.0090 0.5146 0.066 Uiso 1 1 calc R . . C205 C 1.1054(7) -0.0740(6) 0.6023(6) 0.047(2) Uani 1 1 d . . . H205 D 1.1543 -0.1294 0.5949 0.057 Uiso 1 1 calc R . . C206 C 0.9847(7) -0.0768(5) 0.6618(5) 0.0358(18) Uani 1 1 d . . . C207 C 0.9377(7) -0.1685(5) 0.7069(5) 0.0352(18) Uani 1 1 d . . . C208 C 1.0064(8) -0.2368(6) 0.7530(6) 0.047(2) Uani 1 1 d . . . H208 D 1.0825 -0.2233 0.7557 0.056 Uiso 1 1 calc R . . C209 C 0.9655(8) -0.3226(6) 0.7940(6) 0.050(2) Uani 1 1 d . . . H209 D 1.0136 -0.3652 0.8255 0.060 Uiso 1 1 calc R . . C210 C 0.8557(9) -0.3486(6) 0.7906(6) 0.049(2) Uani 1 1 d . . . C211 C 0.7879(8) -0.2833(6) 0.7429(6) 0.047(2) Uani 1 1 d . . . H211 D 0.7142 -0.2988 0.7376 0.057 Uiso 1 1 calc R . . C212 C 0.8278(7) -0.1942(6) 0.7022(5) 0.0395(19) Uani 1 1 d . . . H212 D 0.7793 -0.1514 0.6713 0.047 Uiso 1 1 calc R . . C213 C 0.8070(10) -0.4410(6) 0.8395(7) 0.070(3) Uani 1 1 d . . . H21A D 0.8749 -0.4870 0.8414 0.105 Uiso 1 1 calc R . . H21B D 0.7571 -0.4589 0.8063 0.105 Uiso 1 1 calc R . . H21C D 0.7577 -0.4365 0.9020 0.105 Uiso 1 1 calc R . . C214 C 0.8914(7) 0.1856(5) 0.6339(5) 0.0366(18) Uani 1 1 d . . . C215 C 0.8250(8) 0.2112(5) 0.7194(6) 0.043(2) Uani 1 1 d . . . H215 D 0.8189 0.1677 0.7742 0.052 Uiso 1 1 calc R . . C216 C 0.7691(7) 0.2985(6) 0.7244(6) 0.044(2) Uani 1 1 d . . . H216 D 0.7264 0.3135 0.7825 0.053 Uiso 1 1 calc R . . C217 C 0.7743(8) 0.3655(6) 0.6449(6) 0.049(2) Uani 1 1 d . . . C218 C 0.8376(9) 0.3424(6) 0.5606(6) 0.054(2) Uani 1 1 d . . . H218 D 0.8421 0.3864 0.5064 0.064 Uiso 1 1 calc R . . C219 C 0.8964(8) 0.2527(6) 0.5545(6) 0.048(2) Uani 1 1 d . . . H219 D 0.9394 0.2381 0.4962 0.058 Uiso 1 1 calc R . . C220 C 0.7111(11) 0.4628(6) 0.6499(8) 0.077(3) Uani 1 1 d . . . H22A D 0.6443 0.4611 0.7065 0.115 Uiso 1 1 calc R . . H22B D 0.6794 0.4845 0.5972 0.115 Uiso 1 1 calc R . . H22C D 0.7697 0.5042 0.6493 0.115 Uiso 1 1 calc R . . C1P C 0.395(3) 0.1998(15) 0.7881(18) 0.103(15) Uani 0.30 1 d PD A 2 Fe1 Fe 0.57339(9) 0.02902(7) 0.84828(7) 0.0316(3) Uani 1 1 d . A . N1 N 0.4145(7) 0.1064(6) 0.8174(7) 0.079(3) Uani 1 1 d D . . N2 N 0.4824(6) 0.2511(4) 0.5894(5) 0.0441(17) Uani 1 1 d . A . O1 O 0.4805(5) -0.0797(3) 0.9180(4) 0.0410(13) Uani 1 1 d . . . O2 O 0.5865(5) 0.1191(3) 0.9268(4) 0.0439(14) Uani 1 1 d . . . O3 O 0.6912(4) 0.0364(3) 0.7106(3) 0.0353(12) Uani 1 1 d . . . O4 O 0.7705(4) -0.0217(3) 0.8255(3) 0.0359(12) 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 C1 0.032(6) 0.046(7) 0.038(7) 0.012(6) -0.019(5) -0.015(5) C2 0.059(6) 0.052(5) 0.050(6) 0.018(4) -0.013(5) -0.004(5) C3 0.035(5) 0.052(5) 0.069(6) -0.013(5) -0.008(4) -0.005(4) C4 0.028(5) 0.058(5) 0.055(6) -0.024(5) -0.002(4) -0.001(4) C5 0.044(5) 0.062(6) 0.062(6) -0.013(5) -0.014(5) -0.003(4) C6 0.054(6) 0.076(7) 0.064(7) -0.027(6) -0.007(5) -0.011(5) C7 0.060(7) 0.083(8) 0.065(7) -0.038(6) -0.009(6) 0.005(6) C8 0.070(8) 0.093(9) 0.043(6) -0.018(6) 0.004(5) 0.010(6) C9 0.045(6) 0.055(6) 0.065(7) -0.010(5) 0.009(5) 0.002(4) C10 0.046(5) 0.050(5) 0.044(5) -0.006(4) -0.012(4) 0.000(4) C11 0.049(5) 0.040(5) 0.037(5) 0.002(4) -0.019(4) -0.004(4) C12 0.057(6) 0.050(5) 0.035(5) -0.008(4) -0.009(4) 0.002(4) C13 0.067(7) 0.061(6) 0.051(6) -0.007(5) 0.000(5) 0.003(6) C14 0.065(7) 0.082(8) 0.053(6) 0.000(6) -0.013(5) 0.025(6) C15 0.047(6) 0.082(8) 0.075(7) 0.000(6) -0.018(5) -0.002(5) C16 0.061(7) 0.050(5) 0.074(7) -0.007(5) -0.030(5) -0.011(5) C100 0.026(4) 0.024(4) 0.043(5) -0.009(4) -0.008(4) 0.003(3) C101 0.028(4) 0.031(4) 0.031(4) -0.009(3) 0.011(3) -0.012(3) C102 0.034(4) 0.029(4) 0.036(4) -0.008(3) 0.006(4) -0.011(3) C103 0.043(5) 0.026(4) 0.059(6) -0.008(4) -0.008(4) -0.004(4) C104 0.054(6) 0.031(4) 0.060(6) -0.014(4) -0.006(5) -0.021(4) C105 0.032(4) 0.042(5) 0.050(5) -0.010(4) -0.007(4) -0.016(4) C106 0.027(4) 0.037(4) 0.034(4) -0.014(3) 0.001(3) -0.012(3) C107 0.017(4) 0.043(4) 0.041(5) -0.010(4) -0.002(3) -0.013(3) C108 0.021(4) 0.045(5) 0.039(4) -0.013(4) -0.008(3) -0.008(3) C109 0.023(4) 0.040(5) 0.051(5) -0.019(4) -0.005(4) -0.006(3) C110 0.025(4) 0.040(5) 0.054(5) -0.013(4) -0.012(4) -0.002(3) C111 0.033(4) 0.052(5) 0.038(5) -0.002(4) -0.012(4) -0.013(4) C112 0.039(5) 0.040(5) 0.038(5) -0.010(4) -0.011(4) -0.010(4) C113 0.041(5) 0.054(5) 0.071(6) -0.012(5) -0.017(5) 0.002(4) C114 0.046(5) 0.030(4) 0.036(4) -0.010(3) -0.008(4) -0.004(4) C115 0.056(6) 0.032(4) 0.051(5) -0.009(4) -0.005(5) -0.011(4) C116 0.071(7) 0.035(5) 0.043(5) -0.012(4) -0.023(5) 0.006(4) C117 0.048(5) 0.045(5) 0.054(5) -0.019(4) -0.019(4) -0.004(4) C118 0.044(5) 0.036(4) 0.056(5) -0.017(4) -0.018(4) 0.002(4) C119 0.042(5) 0.025(4) 0.040(5) -0.006(3) 0.001(4) -0.001(3) C120 0.067(7) 0.062(6) 0.088(8) -0.019(5) -0.045(6) 0.004(5) C200 0.029(4) 0.027(4) 0.033(4) -0.012(3) -0.010(3) -0.007(3) C201 0.026(4) 0.043(4) 0.025(4) -0.007(3) -0.004(3) -0.007(3) C202 0.031(4) 0.050(5) 0.022(4) -0.009(3) -0.003(3) -0.015(4) C203 0.038(5) 0.057(6) 0.041(5) 0.000(4) 0.002(4) -0.025(4) C204 0.041(5) 0.073(7) 0.044(5) -0.017(5) 0.008(4) -0.016(5) C205 0.031(5) 0.059(6) 0.046(5) -0.022(4) 0.005(4) -0.003(4) C206 0.031(4) 0.050(5) 0.030(4) -0.014(4) -0.008(3) -0.004(4) C207 0.035(4) 0.042(4) 0.029(4) -0.016(4) -0.004(4) 0.000(4) C208 0.038(5) 0.050(5) 0.049(5) -0.013(4) -0.006(4) -0.001(4) C209 0.059(6) 0.045(5) 0.051(5) -0.021(4) -0.019(5) 0.008(4) C210 0.064(6) 0.039(5) 0.044(5) -0.013(4) -0.008(5) -0.005(4) C211 0.044(5) 0.048(5) 0.051(5) -0.016(4) -0.005(4) -0.015(4) C212 0.030(4) 0.053(5) 0.037(5) -0.015(4) -0.007(4) -0.005(4) C213 0.095(8) 0.045(5) 0.070(7) -0.022(5) -0.015(6) -0.007(5) C214 0.036(4) 0.038(4) 0.036(5) 0.006(4) -0.013(4) -0.018(4) C215 0.052(5) 0.039(5) 0.044(5) 0.002(4) -0.023(4) -0.016(4) C216 0.048(5) 0.044(5) 0.045(5) -0.012(4) -0.015(4) -0.010(4) C217 0.060(6) 0.040(5) 0.057(6) -0.003(4) -0.030(5) -0.016(4) C218 0.071(7) 0.051(6) 0.047(6) 0.008(4) -0.033(5) -0.022(5) C219 0.056(6) 0.046(5) 0.040(5) 0.004(4) -0.011(4) -0.021(4) C220 0.109(9) 0.041(5) 0.098(8) -0.012(5) -0.061(7) 0.006(5) C1P 0.06(2) 0.08(3) 0.19(5) -0.05(3) -0.05(3) 0.00(2) Fe1 0.0236(6) 0.0316(6) 0.0383(7) -0.0092(5) -0.0028(5) -0.0069(4) N1 0.040(5) 0.060(5) 0.123(8) 0.026(5) -0.026(5) -0.011(4) N2 0.043(4) 0.038(4) 0.050(4) -0.007(3) -0.011(3) -0.005(3) O1 0.036(3) 0.033(3) 0.048(3) 0.002(3) -0.005(3) -0.012(2) O2 0.048(4) 0.039(3) 0.049(4) -0.019(3) -0.010(3) -0.006(2) O3 0.028(3) 0.045(3) 0.035(3) -0.007(2) -0.012(2) -0.004(2) O4 0.028(3) 0.052(3) 0.026(3) -0.011(2) -0.003(2) -0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 N1 1.375(12) . ? C1 C2 1.615(13) . ? C2 N2 1.474(11) . ? C2 C1P 1.58(2) . ? C3 N2 1.456(10) . ? C3 C4 1.511(12) . ? C4 C5 1.375(12) . ? C4 C9 1.380(12) . ? C5 C6 1.362(12) . ? C6 C7 1.356(13) . ? C7 C8 1.359(14) . ? C8 C9 1.392(14) . ? C10 N2 1.451(10) . ? C10 C11 1.521(11) . ? C11 C16 1.366(11) . ? C11 C12 1.375(11) . ? C12 C13 1.376(12) . ? C13 C14 1.382(14) . ? C14 C15 1.346(14) . ? C15 C16 1.386(13) . ? C100 O2 1.240(8) 2_657 ? C100 O1 1.254(8) . ? C100 C101 1.499(10) . ? C101 C106 1.391(10) . ? C101 C102 1.414(10) . ? C102 C103 1.387(10) . ? C102 C114 1.481(11) . ? C103 C104 1.384(11) . ? C104 C105 1.381(11) . ? C105 C106 1.411(10) . ? C106 C107 1.491(10) . ? C107 C112 1.394(10) . ? C107 C108 1.404(10) . ? C108 C109 1.392(10) . ? C109 C110 1.382(11) . ? C110 C111 1.388(10) . ? C110 C113 1.514(11) . ? C111 C112 1.365(10) . ? C114 C119 1.402(10) . ? C114 C115 1.397(10) . ? C115 C116 1.382(12) . ? C116 C117 1.370(12) . ? C117 C118 1.382(11) . ? C117 C120 1.502(12) . ? C118 C119 1.375(11) . ? C200 O3 1.254(8) . ? C200 O4 1.255(8) . ? C200 C201 1.516(9) . ? C201 C202 1.400(10) . ? C201 C206 1.407(10) . ? C202 C203 1.424(10) . ? C202 C214 1.481(10) . ? C203 C204 1.371(12) . ? C204 C205 1.367(11) . ? C205 C206 1.397(10) . ? C206 C207 1.469(10) . ? C207 C212 1.383(10) . ? C207 C208 1.394(10) . ? C208 C209 1.361(11) . ? C209 C210 1.376(12) . ? C210 C211 1.377(12) . ? C210 C213 1.497(12) . ? C211 C212 1.399(11) . ? C214 C219 1.385(10) . ? C214 C215 1.396(11) . ? C215 C216 1.360(11) . ? C216 C217 1.386(11) . ? C217 C218 1.359(12) . ? C217 C220 1.518(12) . ? C218 C219 1.405(12) . ? C1P N1 1.36(2) . ? Fe1 O1 1.967(5) . ? Fe1 O2 2.014(5) . ? Fe1 O3 2.111(5) . ? Fe1 N1 2.129(8) . ? Fe1 O4 2.212(5) . ? O2 C100 1.241(8) 2_657 ? 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 N1 C1 C2 108.9(8) . . ? N2 C2 C1P 139.3(16) . . ? N2 C2 C1 100.3(7) . . ? C1P C2 C1 50.8(12) . . ? N2 C3 C4 110.7(7) . . ? C5 C4 C9 117.1(9) . . ? C5 C4 C3 119.8(8) . . ? C9 C4 C3 123.0(8) . . ? C6 C5 C4 122.5(9) . . ? C5 C6 C7 119.3(10) . . ? C6 C7 C8 120.8(10) . . ? C9 C8 C7 119.4(10) . . ? C4 C9 C8 120.8(10) . . ? N2 C10 C11 113.8(7) . . ? C16 C11 C12 118.7(8) . . ? C16 C11 C10 120.3(8) . . ? C12 C11 C10 121.0(8) . . ? C11 C12 C13 120.7(9) . . ? C14 C13 C12 120.4(10) . . ? C15 C14 C13 118.5(10) . . ? C14 C15 C16 121.6(10) . . ? C15 C16 C11 120.2(9) . . ? O2 C100 O1 126.9(7) 2_657 . ? O2 C100 C101 116.8(7) 2_657 . ? O1 C100 C101 116.3(7) . . ? C106 C101 C102 121.0(7) . . ? C106 C101 C100 119.0(6) . . ? C102 C101 C100 120.0(7) . . ? C103 C102 C101 118.2(7) . . ? C103 C102 C114 119.9(7) . . ? C101 C102 C114 121.9(6) . . ? C102 C103 C104 121.5(7) . . ? C105 C104 C103 120.1(7) . . ? C104 C105 C106 120.2(7) . . ? C105 C106 C101 119.0(7) . . ? C105 C106 C107 118.4(7) . . ? C101 C106 C107 122.6(6) . . ? C112 C107 C108 118.1(7) . . ? C112 C107 C106 120.4(7) . . ? C108 C107 C106 121.5(7) . . ? C107 C108 C109 119.7(7) . . ? C110 C109 C108 121.8(7) . . ? C111 C110 C109 117.4(7) . . ? C111 C110 C113 121.7(7) . . ? C109 C110 C113 120.9(7) . . ? C112 C111 C110 122.2(7) . . ? C107 C112 C111 120.8(7) . . ? C119 C114 C115 116.7(7) . . ? C119 C114 C102 123.2(7) . . ? C115 C114 C102 119.9(7) . . ? C116 C115 C114 120.5(8) . . ? C115 C116 C117 122.7(8) . . ? C116 C117 C118 116.8(8) . . ? C116 C117 C120 121.7(8) . . ? C118 C117 C120 121.5(8) . . ? C119 C118 C117 122.1(8) . . ? C118 C119 C114 121.1(7) . . ? O3 C200 O4 120.7(6) . . ? O3 C200 C201 120.3(6) . . ? O4 C200 C201 118.9(6) . . ? C202 C201 C206 121.1(7) . . ? C202 C201 C200 119.5(6) . . ? C206 C201 C200 119.3(6) . . ? C201 C202 C203 117.6(7) . . ? C201 C202 C214 124.8(6) . . ? C203 C202 C214 117.6(7) . . ? C204 C203 C202 121.0(7) . . ? C205 C204 C203 120.5(8) . . ? C204 C205 C206 121.2(8) . . ? C201 C206 C205 118.6(7) . . ? C201 C206 C207 123.1(6) . . ? C205 C206 C207 118.2(7) . . ? C212 C207 C208 116.1(7) . . ? C212 C207 C206 122.9(7) . . ? C208 C207 C206 121.0(7) . . ? C209 C208 C207 122.0(8) . . ? C208 C209 C210 122.4(8) . . ? C209 C210 C211 116.7(8) . . ? C209 C210 C213 122.7(9) . . ? C211 C210 C213 120.5(9) . . ? C210 C211 C212 121.3(8) . . ? C207 C212 C211 121.4(8) . . ? C219 C214 C215 117.0(7) . . ? C219 C214 C202 119.5(7) . . ? C215 C214 C202 123.5(7) . . ? C216 C215 C214 121.3(7) . . ? C217 C216 C215 121.6(8) . . ? C216 C217 C218 118.3(8) . . ? C216 C217 C220 121.9(9) . . ? C218 C217 C220 119.8(8) . . ? C217 C218 C219 120.6(8) . . ? C214 C219 C218 121.1(8) . . ? N1 C1P C2 111.9(15) . . ? O1 Fe1 O2 115.0(2) . . ? O1 Fe1 O3 123.5(2) . . ? O2 Fe1 O3 119.6(2) . . ? O1 Fe1 N1 92.8(3) . . ? O2 Fe1 N1 92.2(3) . . ? O3 Fe1 N1 98.6(3) . . ? O1 Fe1 O4 105.2(2) . . ? O2 Fe1 O4 92.1(2) . . ? O3 Fe1 O4 60.53(18) . . ? N1 Fe1 O4 157.7(3) . . ? C1P N1 C1 60.0(15) . . ? C1P N1 Fe1 129.3(16) . . ? C1 N1 Fe1 122.0(7) . . ? C10 N2 C3 111.8(6) . . ? C10 N2 C2 111.6(6) . . ? C3 N2 C2 113.0(7) . . ? C100 O1 Fe1 152.1(5) . . ? C100 O2 Fe1 144.6(5) 2_657 . ? C200 O3 Fe1 91.5(4) . . ? C200 O4 Fe1 86.9(4) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.476 _refine_diff_density_min -0.379 _refine_diff_density_rms 0.105