 
data_cu_gilb271_0m_a 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C51 H58 B Fe N6 O2' 
_chemical_formula_weight          853.69 
  
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' 
 'H'  'H'   0.0000   0.0000 
 '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' 
 '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' 
 'Fe'  'Fe'  -1.1336   3.1974 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    10.4011(12) 
_cell_length_b                    14.4990(17) 
_cell_length_c                    15.8935(18) 
_cell_angle_alpha                 77.913(6) 
_cell_angle_beta                  75.424(6) 
_cell_angle_gamma                 84.359(6) 
_cell_volume                      2265.6(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9761 
_cell_measurement_theta_min       2.93 
_cell_measurement_theta_max       66.60 
  
_exptl_crystal_description        'cut-b;lock' 
_exptl_crystal_colour             'red' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.251 
_exptl_crystal_F_000              906 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.160 
_exptl_crystal_size_mid           0.140 
_exptl_crystal_size_min           0.130 
_exptl_absorpt_coefficient_mu     3.029 
_shelx_estimated_absorpt_T_min    0.643 
_shelx_estimated_absorpt_T_max    0.694 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.4948 
_exptl_absorpt_correction_T_max   0.5842 
_exptl_absorpt_process_details    SADABS 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Incoatec I\mS' 
_diffrn_measurement_device_type   'Bruker Apex II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             27378 
_diffrn_reflns_av_unetI/netI      0.0581 
_diffrn_reflns_av_R_equivalents   0.0582 
_diffrn_reflns_limit_h_min        -12 
_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          2.927 
_diffrn_reflns_theta_max          66.696 
_diffrn_reflns_theta_full         66.696 
_diffrn_measured_fraction_theta_max   0.993 
_diffrn_measured_fraction_theta_full  0.993 
_diffrn_reflns_Laue_measured_fraction_max    0.993 
_diffrn_reflns_Laue_measured_fraction_full   0.993 
_diffrn_reflns_point_group_measured_fraction_max   0.993 
_diffrn_reflns_point_group_measured_fraction_full  0.993 
_reflns_number_total              7963 
_reflns_number_gt                 6915 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0595P)²+0.4432P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          7963 
_refine_ls_number_parameters      550 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0588 
_refine_ls_R_factor_gt            0.0409 
_refine_ls_wR_factor_ref          0.1149 
_refine_ls_wR_factor_gt           0.1110 
_refine_ls_goodness_of_fit_ref    1.094 
_refine_ls_restrained_S_all       1.094 
_refine_ls_shift/su_max           0.001 
_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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Fe1 Fe 0.52428(3) 0.33889(2) 0.17709(2) 0.02363(10) Uani 1 1 d . . . . . 
O1 O 0.4011(2) 0.49871(13) 0.08726(13) 0.0651(6) Uani 1 1 d . . . . . 
O2 O 0.7748(2) 0.36351(15) 0.05579(14) 0.0682(6) Uani 1 1 d . . . . . 
N1 N 0.45746(16) 0.21257(12) 0.14522(11) 0.0250(4) Uani 1 1 d . . . . . 
N2 N 0.43413(16) 0.25569(11) 0.29704(10) 0.0222(3) Uani 1 1 d . . . . . 
N3 N 0.55296(16) 0.40756(11) 0.27719(11) 0.0241(3) Uani 1 1 d . . . . . 
N4 N 0.83658(19) 0.56605(14) 0.22575(14) 0.0398(5) Uani 1 1 d . . . . . 
N5 N 0.4319(2) 0.42771(13) 0.12958(12) 0.0361(4) Uani 1 1 d . . . . . 
N6 N 0.68139(19) 0.33924(13) 0.11257(13) 0.0358(4) Uani 1 1 d . . . . . 
B1 B 0.2394(2) 0.77319(16) 0.42882(15) 0.0240(5) Uani 1 1 d . . . . . 
C1 C 0.3313(3) 0.06643(17) 0.20397(15) 0.0413(6) Uani 1 1 d . . . . . 
H1A H 0.2839 0.0360 0.2632 0.062 Uiso 1 1 calc R U . . . 
H1B H 0.2693 0.0821 0.1652 0.062 Uiso 1 1 calc R U . . . 
H1C H 0.4030 0.0233 0.1797 0.062 Uiso 1 1 calc R U . . . 
C2 C 0.3890(2) 0.15469(14) 0.20966(13) 0.0264(4) Uani 1 1 d . . . . . 
C3 C 0.36786(19) 0.18056(13) 0.29811(13) 0.0226(4) Uani 1 1 d . . . . . 
C4 C 0.2866(2) 0.13421(14) 0.37590(13) 0.0282(4) Uani 1 1 d . . . . . 
H4A H 0.2370 0.0827 0.3756 0.034 Uiso 1 1 calc R U . . . 
C5 C 0.2796(2) 0.16475(15) 0.45370(13) 0.0303(5) Uani 1 1 d . . . . . 
H5A H 0.2249 0.1342 0.5077 0.036 Uiso 1 1 calc R U . . . 
C6 C 0.3524(2) 0.24003(15) 0.45277(14) 0.0291(4) Uani 1 1 d . . . . . 
H6B H 0.3508 0.2602 0.5062 0.035 Uiso 1 1 calc R U . . . 
C7 C 0.42803(19) 0.28554(14) 0.37240(13) 0.0229(4) Uani 1 1 d . . . . . 
C8 C 0.50382(19) 0.37149(14) 0.35862(13) 0.0245(4) Uani 1 1 d . . . . . 
C9 C 0.5136(2) 0.40896(16) 0.43788(14) 0.0331(5) Uani 1 1 d . . . . . 
H9A H 0.4674 0.3679 0.4920 0.050 Uiso 1 1 calc R U . . . 
H9B H 0.6074 0.4105 0.4384 0.050 Uiso 1 1 calc R U . . . 
H9C H 0.4725 0.4730 0.4349 0.050 Uiso 1 1 calc R U . . . 
C10 C 0.6228(2) 0.49586(14) 0.25410(15) 0.0299(5) Uani 1 1 d . . . . . 
H10A H 0.5909 0.5319 0.3024 0.036 Uiso 1 1 calc R U . . . 
H10B H 0.6018 0.5347 0.1996 0.036 Uiso 1 1 calc R U . . . 
C11 C 0.7732(2) 0.47746(16) 0.23908(17) 0.0362(5) Uani 1 1 d . . . . . 
H11A H 0.7943 0.4335 0.2910 0.043 Uiso 1 1 calc R U . . . 
H11B H 0.8073 0.4479 0.1864 0.043 Uiso 1 1 calc R U . . . 
C12 C 0.8379(3) 0.5925(2) 0.3099(2) 0.0572(8) Uani 1 1 d . . . . . 
H12A H 0.8576 0.5362 0.3530 0.069 Uiso 1 1 calc R U . . . 
H12B H 0.7505 0.6215 0.3357 0.069 Uiso 1 1 calc R U . . . 
C13 C 0.9458(3) 0.6629(2) 0.2887(3) 0.0673(10) Uani 1 1 d . . . . . 
H13A H 1.0071 0.6442 0.3287 0.081 Uiso 1 1 calc R U . . . 
H13B H 0.9069 0.7271 0.2940 0.081 Uiso 1 1 calc R U . . . 
C14 C 1.0176(3) 0.6587(2) 0.1932(3) 0.0773(12) Uani 1 1 d . . . . . 
H14A H 1.1151 0.6585 0.1850 0.093 Uiso 1 1 calc R U . . . 
H14B H 0.9890 0.7130 0.1517 0.093 Uiso 1 1 calc R U . . . 
C15 C 0.9763(3) 0.5657(2) 0.1792(2) 0.0584(8) Uani 1 1 d . . . . . 
H15A H 0.9876 0.5654 0.1155 0.070 Uiso 1 1 calc R U . . . 
H15B H 1.0274 0.5109 0.2056 0.070 Uiso 1 1 calc R U . . . 
C16 C 0.4857(2) 0.19718(15) 0.05523(13) 0.0285(5) Uani 1 1 d . . . . . 
C17 C 0.3953(2) 0.23360(16) 0.00360(14) 0.0343(5) Uani 1 1 d . . . . . 
C18 C 0.4289(3) 0.22182(19) -0.08513(15) 0.0425(6) Uani 1 1 d . . . . . 
H18A H 0.3700 0.2468 -0.1223 0.051 Uiso 1 1 calc R U . . . 
C19 C 0.5454(3) 0.17481(19) -0.11884(15) 0.0439(6) Uani 1 1 d . . . . . 
H19A H 0.5659 0.1667 -0.1787 0.053 Uiso 1 1 calc R U . . . 
C20 C 0.6324(2) 0.13942(17) -0.06650(15) 0.0399(6) Uani 1 1 d . . . . . 
H20A H 0.7124 0.1069 -0.0909 0.048 Uiso 1 1 calc R U . . . 
C21 C 0.6064(2) 0.14998(15) 0.02175(14) 0.0330(5) Uani 1 1 d . . . . . 
C22 C 0.2632(2) 0.28305(19) 0.03916(15) 0.0407(6) Uani 1 1 d . . . . . 
H22A H 0.2596 0.2896 0.1011 0.049 Uiso 1 1 calc R U . . . 
C23 C 0.2480(3) 0.3818(2) -0.01578(19) 0.0567(7) Uani 1 1 d . . . . . 
H23A H 0.1619 0.4114 0.0091 0.085 Uiso 1 1 calc R U . . . 
H23B H 0.3196 0.4203 -0.0145 0.085 Uiso 1 1 calc R U . . . 
H23C H 0.2528 0.3770 -0.0771 0.085 Uiso 1 1 calc R U . . . 
C24 C 0.1472(3) 0.2240(2) 0.04184(19) 0.0576(8) Uani 1 1 d . . . . . 
H24A H 0.0628 0.2569 0.0649 0.086 Uiso 1 1 calc R U . . . 
H24B H 0.1505 0.2150 -0.0181 0.086 Uiso 1 1 calc R U . . . 
H24C H 0.1541 0.1623 0.0804 0.086 Uiso 1 1 calc R U . . . 
C25 C 0.7031(2) 0.10741(17) 0.07783(15) 0.0378(5) Uani 1 1 d . . . . . 
H25A H 0.6780 0.1338 0.1334 0.045 Uiso 1 1 calc R U . . . 
C26 C 0.6943(3) -0.0002(2) 0.1040(2) 0.0614(8) Uani 1 1 d . . . . . 
H26A H 0.7578 -0.0260 0.1402 0.092 Uiso 1 1 calc R U . . . 
H26B H 0.6040 -0.0157 0.1380 0.092 Uiso 1 1 calc R U . . . 
H26C H 0.7156 -0.0275 0.0504 0.092 Uiso 1 1 calc R U . . . 
C27 C 0.8469(3) 0.1309(2) 0.0320(2) 0.0540(7) Uani 1 1 d . . . . . 
H27A H 0.9051 0.1017 0.0711 0.081 Uiso 1 1 calc R U . . . 
H27B H 0.8734 0.1065 -0.0232 0.081 Uiso 1 1 calc R U . . . 
H27C H 0.8545 0.1995 0.0188 0.081 Uiso 1 1 calc R U . . . 
C28 C 0.14242(18) 0.84879(13) 0.37498(13) 0.0224(4) Uani 1 1 d . . . . . 
C29 C 0.0745(2) 0.92635(14) 0.40915(13) 0.0272(4) Uani 1 1 d . . . . . 
H29A H 0.0804 0.9331 0.4662 0.033 Uiso 1 1 calc R U . . . 
C30 C -0.0013(2) 0.99385(14) 0.36394(14) 0.0300(5) Uani 1 1 d . . . . . 
H30A H -0.0450 1.0451 0.3903 0.036 Uiso 1 1 calc R U . . . 
C31 C -0.0133(2) 0.98683(14) 0.28091(14) 0.0283(4) Uani 1 1 d . . . . . 
H31A H -0.0645 1.0329 0.2495 0.034 Uiso 1 1 calc R U . . . 
C32 C 0.0509(2) 0.91130(14) 0.24491(14) 0.0294(4) Uani 1 1 d . . . . . 
H32A H 0.0432 0.9047 0.1882 0.035 Uiso 1 1 calc R U . . . 
C33 C 0.1271(2) 0.84457(14) 0.29072(14) 0.0274(4) Uani 1 1 d . . . . . 
H33A H 0.1707 0.7938 0.2636 0.033 Uiso 1 1 calc R U . . . 
C34 C 0.23961(19) 0.66645(14) 0.40631(14) 0.0267(4) Uani 1 1 d . . . . . 
C35 C 0.1811(2) 0.58908(14) 0.46842(15) 0.0311(5) Uani 1 1 d . . . . . 
H35A H 0.1478 0.5962 0.5282 0.037 Uiso 1 1 calc R U . . . 
C36 C 0.1692(2) 0.50250(16) 0.44696(18) 0.0408(6) Uani 1 1 d . . . . . 
H36A H 0.1280 0.4526 0.4915 0.049 Uiso 1 1 calc R U . . . 
C37 C 0.2177(2) 0.48930(17) 0.3603(2) 0.0457(6) Uani 1 1 d . . . . . 
H37A H 0.2073 0.4314 0.3443 0.055 Uiso 1 1 calc R U . . . 
C38 C 0.2811(2) 0.56196(17) 0.29803(18) 0.0423(6) Uani 1 1 d . . . . . 
H38A H 0.3176 0.5533 0.2389 0.051 Uiso 1 1 calc R U . . . 
C39 C 0.2923(2) 0.64778(16) 0.32067(15) 0.0337(5) Uani 1 1 d . . . . . 
H39A H 0.3378 0.6961 0.2762 0.040 Uiso 1 1 calc R U . . . 
C40 C 0.3886(2) 0.81737(15) 0.39578(13) 0.0293(5) Uani 1 1 d . . . . . 
C41 C 0.5037(2) 0.77539(18) 0.34952(14) 0.0365(5) Uani 1 1 d . . . . . 
H41A H 0.4999 0.7144 0.3374 0.044 Uiso 1 1 calc R U . . . 
C42 C 0.6250(2) 0.8202(2) 0.32033(16) 0.0510(7) Uani 1 1 d . . . . . 
H42A H 0.7002 0.7901 0.2872 0.061 Uiso 1 1 calc R U . . . 
C43 C 0.6364(3) 0.9067(2) 0.33898(18) 0.0570(8) Uani 1 1 d . . . . . 
H43A H 0.7190 0.9364 0.3195 0.068 Uiso 1 1 calc R U . . . 
C44 C 0.5267(3) 0.9496(2) 0.3862(2) 0.0526(7) Uani 1 1 d . . . . . 
H44A H 0.5333 1.0089 0.4007 0.063 Uiso 1 1 calc R U . . . 
C45 C 0.4057(2) 0.90624(16) 0.41284(17) 0.0399(6) Uani 1 1 d . . . . . 
H45A H 0.3307 0.9383 0.4442 0.048 Uiso 1 1 calc R U . . . 
C46 C 0.1809(2) 0.76945(13) 0.53622(13) 0.0263(4) Uani 1 1 d . . . . . 
C47 C 0.0487(2) 0.74658(14) 0.57709(15) 0.0335(5) Uani 1 1 d . . . . . 
H47A H -0.0069 0.7355 0.5414 0.040 Uiso 1 1 calc R U . . . 
C48 C -0.0042(3) 0.73949(16) 0.66780(16) 0.0454(6) Uani 1 1 d . . . . . 
H48A H -0.0933 0.7218 0.6930 0.054 Uiso 1 1 calc R U . . . 
C49 C 0.0723(3) 0.75799(18) 0.72125(16) 0.0518(7) Uani 1 1 d . . . . . 
H49A H 0.0362 0.7540 0.7830 0.062 Uiso 1 1 calc R U . . . 
C50 C 0.2020(3) 0.78245(17) 0.68357(16) 0.0456(6) Uani 1 1 d . . . . . 
H50A H 0.2556 0.7960 0.7194 0.055 Uiso 1 1 calc R U . . . 
C51 C 0.2547(2) 0.78738(15) 0.59309(15) 0.0336(5) Uani 1 1 d . . . . . 
H51A H 0.3447 0.8036 0.5689 0.040 Uiso 1 1 calc R U . . . 
  
  
_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 
Fe1 N5 1.6929(19) . ? 
Fe1 N6 1.6964(19) . ? 
Fe1 N2 2.0804(16) . ? 
Fe1 N3 2.1382(16) . ? 
Fe1 N1 2.2158(16) . ? 
O1 N5 1.170(3) . ? 
O2 N6 1.172(2) . ? 
N1 C2 1.285(3) . ? 
N1 C16 1.446(3) . ? 
N2 C3 1.340(2) . ? 
N2 C7 1.341(3) . ? 
N3 C8 1.283(3) . ? 
N3 C10 1.467(2) . ? 
N4 C11 1.453(3) . ? 
N4 C15 1.456(3) . ? 
N4 C12 1.471(4) . ? 
B1 C46 1.653(3) . ? 
B1 C40 1.655(3) . ? 
B1 C34 1.659(3) . ? 
B1 C28 1.666(3) . ? 
C1 C2 1.494(3) . ? 
C1 H1A 0.9800 . ? 
C1 H1B 0.9800 . ? 
C1 H1C 0.9800 . ? 
C2 C3 1.488(3) . ? 
C3 C4 1.390(3) . ? 
C4 C5 1.381(3) . ? 
C4 H4A 0.9500 . ? 
C5 C6 1.384(3) . ? 
C5 H5A 0.9500 . ? 
C6 C7 1.389(3) . ? 
C6 H6B 0.9500 . ? 
C7 C8 1.488(3) . ? 
C8 C9 1.501(3) . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
C10 C11 1.527(3) . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C11 H11A 0.9900 . ? 
C11 H11B 0.9900 . ? 
C12 C13 1.518(4) . ? 
C12 H12A 0.9900 . ? 
C12 H12B 0.9900 . ? 
C13 C14 1.524(5) . ? 
C13 H13A 0.9900 . ? 
C13 H13B 0.9900 . ? 
C14 C15 1.530(5) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 H15A 0.9900 . ? 
C15 H15B 0.9900 . ? 
C16 C17 1.395(3) . ? 
C16 C21 1.405(3) . ? 
C17 C18 1.408(3) . ? 
C17 C22 1.519(3) . ? 
C18 C19 1.372(4) . ? 
C18 H18A 0.9500 . ? 
C19 C20 1.372(4) . ? 
C19 H19A 0.9500 . ? 
C20 C21 1.398(3) . ? 
C20 H20A 0.9500 . ? 
C21 C25 1.512(3) . ? 
C22 C23 1.530(4) . ? 
C22 C24 1.534(3) . ? 
C22 H22A 1.0000 . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C24 H24A 0.9800 . ? 
C24 H24B 0.9800 . ? 
C24 H24C 0.9800 . ? 
C25 C27 1.527(3) . ? 
C25 C26 1.533(4) . ? 
C25 H25A 1.0000 . ? 
C26 H26A 0.9800 . ? 
C26 H26B 0.9800 . ? 
C26 H26C 0.9800 . ? 
C27 H27A 0.9800 . ? 
C27 H27B 0.9800 . ? 
C27 H27C 0.9800 . ? 
C28 C29 1.402(3) . ? 
C28 C33 1.402(3) . ? 
C29 C30 1.390(3) . ? 
C29 H29A 0.9500 . ? 
C30 C31 1.382(3) . ? 
C30 H30A 0.9500 . ? 
C31 C32 1.378(3) . ? 
C31 H31A 0.9500 . ? 
C32 C33 1.392(3) . ? 
C32 H32A 0.9500 . ? 
C33 H33A 0.9500 . ? 
C34 C35 1.404(3) . ? 
C34 C39 1.406(3) . ? 
C35 C36 1.392(3) . ? 
C35 H35A 0.9500 . ? 
C36 C37 1.389(4) . ? 
C36 H36A 0.9500 . ? 
C37 C38 1.377(4) . ? 
C37 H37A 0.9500 . ? 
C38 C39 1.389(3) . ? 
C38 H38A 0.9500 . ? 
C39 H39A 0.9500 . ? 
C40 C41 1.395(3) . ? 
C40 C45 1.408(3) . ? 
C41 C42 1.403(3) . ? 
C41 H41A 0.9500 . ? 
C42 C43 1.370(4) . ? 
C42 H42A 0.9500 . ? 
C43 C44 1.370(4) . ? 
C43 H43A 0.9500 . ? 
C44 C45 1.390(3) . ? 
C44 H44A 0.9500 . ? 
C45 H45A 0.9500 . ? 
C46 C51 1.400(3) . ? 
C46 C47 1.404(3) . ? 
C47 C48 1.393(3) . ? 
C47 H47A 0.9500 . ? 
C48 C49 1.380(4) . ? 
C48 H48A 0.9500 . ? 
C49 C50 1.379(4) . ? 
C49 H49A 0.9500 . ? 
C50 C51 1.393(3) . ? 
C50 H50A 0.9500 . ? 
C51 H51A 0.9500 . ? 
  
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 
N5 Fe1 N6 108.73(10) . . ? 
N5 Fe1 N2 118.40(8) . . ? 
N6 Fe1 N2 132.86(8) . . ? 
N5 Fe1 N3 96.84(8) . . ? 
N6 Fe1 N3 99.74(8) . . ? 
N2 Fe1 N3 74.51(6) . . ? 
N5 Fe1 N1 102.57(8) . . ? 
N6 Fe1 N1 98.51(7) . . ? 
N2 Fe1 N1 73.24(6) . . ? 
N3 Fe1 N1 147.38(6) . . ? 
C2 N1 C16 121.11(16) . . ? 
C2 N1 Fe1 117.32(13) . . ? 
C16 N1 Fe1 121.54(12) . . ? 
C3 N2 C7 120.39(16) . . ? 
C3 N2 Fe1 120.17(13) . . ? 
C7 N2 Fe1 118.83(12) . . ? 
C8 N3 C10 120.18(17) . . ? 
C8 N3 Fe1 118.50(13) . . ? 
C10 N3 Fe1 121.29(13) . . ? 
C11 N4 C15 115.0(2) . . ? 
C11 N4 C12 112.26(19) . . ? 
C15 N4 C12 103.3(2) . . ? 
O1 N5 Fe1 162.0(2) . . ? 
O2 N6 Fe1 160.3(2) . . ? 
C46 B1 C40 110.09(17) . . ? 
C46 B1 C34 109.80(16) . . ? 
C40 B1 C34 112.57(16) . . ? 
C46 B1 C28 108.36(16) . . ? 
C40 B1 C28 105.70(15) . . ? 
C34 B1 C28 110.17(16) . . ? 
C2 C1 H1A 109.5 . . ? 
C2 C1 H1B 109.5 . . ? 
H1A C1 H1B 109.5 . . ? 
C2 C1 H1C 109.5 . . ? 
H1A C1 H1C 109.5 . . ? 
H1B C1 H1C 109.5 . . ? 
N1 C2 C3 114.68(17) . . ? 
N1 C2 C1 126.82(19) . . ? 
C3 C2 C1 118.50(17) . . ? 
N2 C3 C4 121.36(18) . . ? 
N2 C3 C2 113.62(16) . . ? 
C4 C3 C2 125.02(17) . . ? 
C5 C4 C3 118.48(18) . . ? 
C5 C4 H4A 120.8 . . ? 
C3 C4 H4A 120.8 . . ? 
C4 C5 C6 119.87(19) . . ? 
C4 C5 H5A 120.1 . . ? 
C6 C5 H5A 120.1 . . ? 
C5 C6 C7 118.86(19) . . ? 
C5 C6 H6B 120.6 . . ? 
C7 C6 H6B 120.6 . . ? 
N2 C7 C6 120.94(18) . . ? 
N2 C7 C8 113.21(17) . . ? 
C6 C7 C8 125.80(18) . . ? 
N3 C8 C7 114.59(17) . . ? 
N3 C8 C9 126.37(18) . . ? 
C7 C8 C9 119.03(17) . . ? 
C8 C9 H9A 109.5 . . ? 
C8 C9 H9B 109.5 . . ? 
H9A C9 H9B 109.5 . . ? 
C8 C9 H9C 109.5 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
N3 C10 C11 111.69(17) . . ? 
N3 C10 H10A 109.3 . . ? 
C11 C10 H10A 109.3 . . ? 
N3 C10 H10B 109.3 . . ? 
C11 C10 H10B 109.3 . . ? 
H10A C10 H10B 107.9 . . ? 
N4 C11 C10 109.61(18) . . ? 
N4 C11 H11A 109.7 . . ? 
C10 C11 H11A 109.7 . . ? 
N4 C11 H11B 109.7 . . ? 
C10 C11 H11B 109.7 . . ? 
H11A C11 H11B 108.2 . . ? 
N4 C12 C13 106.5(3) . . ? 
N4 C12 H12A 110.4 . . ? 
C13 C12 H12A 110.4 . . ? 
N4 C12 H12B 110.4 . . ? 
C13 C12 H12B 110.4 . . ? 
H12A C12 H12B 108.6 . . ? 
C12 C13 C14 103.6(3) . . ? 
C12 C13 H13A 111.0 . . ? 
C14 C13 H13A 111.0 . . ? 
C12 C13 H13B 111.0 . . ? 
C14 C13 H13B 111.0 . . ? 
H13A C13 H13B 109.0 . . ? 
C13 C14 C15 103.8(2) . . ? 
C13 C14 H14A 111.0 . . ? 
C15 C14 H14A 111.0 . . ? 
C13 C14 H14B 111.0 . . ? 
C15 C14 H14B 111.0 . . ? 
H14A C14 H14B 109.0 . . ? 
N4 C15 C14 101.3(3) . . ? 
N4 C15 H15A 111.5 . . ? 
C14 C15 H15A 111.5 . . ? 
N4 C15 H15B 111.5 . . ? 
C14 C15 H15B 111.5 . . ? 
H15A C15 H15B 109.3 . . ? 
C17 C16 C21 122.44(19) . . ? 
C17 C16 N1 118.8(2) . . ? 
C21 C16 N1 118.64(19) . . ? 
C16 C17 C18 117.5(2) . . ? 
C16 C17 C22 123.15(19) . . ? 
C18 C17 C22 119.3(2) . . ? 
C19 C18 C17 121.0(2) . . ? 
C19 C18 H18A 119.5 . . ? 
C17 C18 H18A 119.5 . . ? 
C20 C19 C18 120.3(2) . . ? 
C20 C19 H19A 119.9 . . ? 
C18 C19 H19A 119.9 . . ? 
C19 C20 C21 121.7(2) . . ? 
C19 C20 H20A 119.1 . . ? 
C21 C20 H20A 119.1 . . ? 
C20 C21 C16 117.0(2) . . ? 
C20 C21 C25 120.0(2) . . ? 
C16 C21 C25 122.92(19) . . ? 
C17 C22 C23 111.8(2) . . ? 
C17 C22 C24 110.5(2) . . ? 
C23 C22 C24 109.9(2) . . ? 
C17 C22 H22A 108.2 . . ? 
C23 C22 H22A 108.2 . . ? 
C24 C22 H22A 108.2 . . ? 
C22 C23 H23A 109.5 . . ? 
C22 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C22 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C22 C24 H24A 109.5 . . ? 
C22 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C22 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
C21 C25 C27 112.9(2) . . ? 
C21 C25 C26 111.1(2) . . ? 
C27 C25 C26 109.0(2) . . ? 
C21 C25 H25A 107.9 . . ? 
C27 C25 H25A 107.9 . . ? 
C26 C25 H25A 107.9 . . ? 
C25 C26 H26A 109.5 . . ? 
C25 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C25 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
C25 C27 H27A 109.5 . . ? 
C25 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C25 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C29 C28 C33 114.09(18) . . ? 
C29 C28 B1 121.81(17) . . ? 
C33 C28 B1 124.00(17) . . ? 
C30 C29 C28 123.44(19) . . ? 
C30 C29 H29A 118.3 . . ? 
C28 C29 H29A 118.3 . . ? 
C31 C30 C29 120.40(19) . . ? 
C31 C30 H30A 119.8 . . ? 
C29 C30 H30A 119.8 . . ? 
C32 C31 C30 118.2(2) . . ? 
C32 C31 H31A 120.9 . . ? 
C30 C31 H31A 120.9 . . ? 
C31 C32 C33 120.7(2) . . ? 
C31 C32 H32A 119.6 . . ? 
C33 C32 H32A 119.6 . . ? 
C32 C33 C28 123.09(19) . . ? 
C32 C33 H33A 118.5 . . ? 
C28 C33 H33A 118.5 . . ? 
C35 C34 C39 114.21(19) . . ? 
C35 C34 B1 123.73(18) . . ? 
C39 C34 B1 121.96(18) . . ? 
C36 C35 C34 123.5(2) . . ? 
C36 C35 H35A 118.3 . . ? 
C34 C35 H35A 118.3 . . ? 
C37 C36 C35 119.9(2) . . ? 
C37 C36 H36A 120.1 . . ? 
C35 C36 H36A 120.1 . . ? 
C38 C37 C36 118.6(2) . . ? 
C38 C37 H37A 120.7 . . ? 
C36 C37 H37A 120.7 . . ? 
C37 C38 C39 120.7(2) . . ? 
C37 C38 H38A 119.6 . . ? 
C39 C38 H38A 119.6 . . ? 
C38 C39 C34 123.0(2) . . ? 
C38 C39 H39A 118.5 . . ? 
C34 C39 H39A 118.5 . . ? 
C41 C40 C45 114.5(2) . . ? 
C41 C40 B1 126.1(2) . . ? 
C45 C40 B1 119.42(19) . . ? 
C40 C41 C42 122.2(3) . . ? 
C40 C41 H41A 118.9 . . ? 
C42 C41 H41A 118.9 . . ? 
C43 C42 C41 120.9(3) . . ? 
C43 C42 H42A 119.5 . . ? 
C41 C42 H42A 119.5 . . ? 
C44 C43 C42 118.9(2) . . ? 
C44 C43 H43A 120.6 . . ? 
C42 C43 H43A 120.6 . . ? 
C43 C44 C45 120.1(3) . . ? 
C43 C44 H44A 120.0 . . ? 
C45 C44 H44A 120.0 . . ? 
C44 C45 C40 123.4(3) . . ? 
C44 C45 H45A 118.3 . . ? 
C40 C45 H45A 118.3 . . ? 
C51 C46 C47 114.9(2) . . ? 
C51 C46 B1 124.66(19) . . ? 
C47 C46 B1 120.40(19) . . ? 
C48 C47 C46 122.7(2) . . ? 
C48 C47 H47A 118.7 . . ? 
C46 C47 H47A 118.7 . . ? 
C49 C48 C47 120.3(2) . . ? 
C49 C48 H48A 119.8 . . ? 
C47 C48 H48A 119.8 . . ? 
C50 C49 C48 118.9(2) . . ? 
C50 C49 H49A 120.5 . . ? 
C48 C49 H49A 120.5 . . ? 
C49 C50 C51 120.2(3) . . ? 
C49 C50 H50A 119.9 . . ? 
C51 C50 H50A 119.9 . . ? 
C50 C51 C46 122.9(2) . . ? 
C50 C51 H51A 118.6 . . ? 
C46 C51 H51A 118.6 . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
N6 Fe1 N5 O1 -25.1(6) . . . . ? 
N2 Fe1 N5 O1 153.7(6) . . . . ? 
N3 Fe1 N5 O1 77.6(6) . . . . ? 
N1 Fe1 N5 O1 -128.8(6) . . . . ? 
N5 Fe1 N6 O2 7.9(6) . . . . ? 
N2 Fe1 N6 O2 -170.7(5) . . . . ? 
N3 Fe1 N6 O2 -92.8(5) . . . . ? 
N1 Fe1 N6 O2 114.3(5) . . . . ? 
C16 N1 C2 C3 -179.67(18) . . . . ? 
Fe1 N1 C2 C3 -1.7(2) . . . . ? 
C16 N1 C2 C1 0.7(3) . . . . ? 
Fe1 N1 C2 C1 178.69(19) . . . . ? 
C7 N2 C3 C4 3.0(3) . . . . ? 
Fe1 N2 C3 C4 -167.97(15) . . . . ? 
C7 N2 C3 C2 -177.91(17) . . . . ? 
Fe1 N2 C3 C2 11.1(2) . . . . ? 
N1 C2 C3 N2 -5.7(3) . . . . ? 
C1 C2 C3 N2 173.9(2) . . . . ? 
N1 C2 C3 C4 173.34(19) . . . . ? 
C1 C2 C3 C4 -7.0(3) . . . . ? 
N2 C3 C4 C5 -2.7(3) . . . . ? 
C2 C3 C4 C5 178.2(2) . . . . ? 
C3 C4 C5 C6 0.1(3) . . . . ? 
C4 C5 C6 C7 2.2(3) . . . . ? 
C3 N2 C7 C6 -0.5(3) . . . . ? 
Fe1 N2 C7 C6 170.52(15) . . . . ? 
C3 N2 C7 C8 -178.12(17) . . . . ? 
Fe1 N2 C7 C8 -7.1(2) . . . . ? 
C5 C6 C7 N2 -2.0(3) . . . . ? 
C5 C6 C7 C8 175.22(19) . . . . ? 
C10 N3 C8 C7 176.13(17) . . . . ? 
Fe1 N3 C8 C7 -1.7(2) . . . . ? 
C10 N3 C8 C9 -2.4(3) . . . . ? 
Fe1 N3 C8 C9 179.83(16) . . . . ? 
N2 C7 C8 N3 5.5(3) . . . . ? 
C6 C7 C8 N3 -171.89(19) . . . . ? 
N2 C7 C8 C9 -175.83(18) . . . . ? 
C6 C7 C8 C9 6.7(3) . . . . ? 
C8 N3 C10 C11 96.5(2) . . . . ? 
Fe1 N3 C10 C11 -85.8(2) . . . . ? 
C15 N4 C11 C10 -158.1(2) . . . . ? 
C12 N4 C11 C10 84.3(3) . . . . ? 
N3 C10 C11 N4 -174.00(18) . . . . ? 
C11 N4 C12 C13 160.1(2) . . . . ? 
C15 N4 C12 C13 35.7(3) . . . . ? 
N4 C12 C13 C14 -9.8(3) . . . . ? 
C12 C13 C14 C15 -18.1(3) . . . . ? 
C11 N4 C15 C14 -168.9(2) . . . . ? 
C12 N4 C15 C14 -46.3(3) . . . . ? 
C13 C14 C15 N4 39.9(3) . . . . ? 
C2 N1 C16 C17 88.5(2) . . . . ? 
Fe1 N1 C16 C17 -89.4(2) . . . . ? 
C2 N1 C16 C21 -94.5(2) . . . . ? 
Fe1 N1 C16 C21 87.5(2) . . . . ? 
C21 C16 C17 C18 -0.1(3) . . . . ? 
N1 C16 C17 C18 176.71(18) . . . . ? 
C21 C16 C17 C22 178.72(19) . . . . ? 
N1 C16 C17 C22 -4.4(3) . . . . ? 
C16 C17 C18 C19 1.0(3) . . . . ? 
C22 C17 C18 C19 -177.9(2) . . . . ? 
C17 C18 C19 C20 -0.9(4) . . . . ? 
C18 C19 C20 C21 -0.2(4) . . . . ? 
C19 C20 C21 C16 1.1(3) . . . . ? 
C19 C20 C21 C25 178.2(2) . . . . ? 
C17 C16 C21 C20 -0.9(3) . . . . ? 
N1 C16 C21 C20 -177.74(18) . . . . ? 
C17 C16 C21 C25 -177.93(19) . . . . ? 
N1 C16 C21 C25 5.2(3) . . . . ? 
C16 C17 C22 C23 124.7(2) . . . . ? 
C18 C17 C22 C23 -56.5(3) . . . . ? 
C16 C17 C22 C24 -112.6(2) . . . . ? 
C18 C17 C22 C24 66.3(3) . . . . ? 
C20 C21 C25 C27 48.9(3) . . . . ? 
C16 C21 C25 C27 -134.2(2) . . . . ? 
C20 C21 C25 C26 -73.9(3) . . . . ? 
C16 C21 C25 C26 103.1(3) . . . . ? 
C46 B1 C28 C29 29.5(2) . . . . ? 
C40 B1 C28 C29 -88.5(2) . . . . ? 
C34 B1 C28 C29 149.66(17) . . . . ? 
C46 B1 C28 C33 -154.28(17) . . . . ? 
C40 B1 C28 C33 87.7(2) . . . . ? 
C34 B1 C28 C33 -34.1(2) . . . . ? 
C33 C28 C29 C30 -0.3(3) . . . . ? 
B1 C28 C29 C30 176.24(18) . . . . ? 
C28 C29 C30 C31 0.2(3) . . . . ? 
C29 C30 C31 C32 0.3(3) . . . . ? 
C30 C31 C32 C33 -0.7(3) . . . . ? 
C31 C32 C33 C28 0.6(3) . . . . ? 
C29 C28 C33 C32 -0.1(3) . . . . ? 
B1 C28 C33 C32 -176.57(18) . . . . ? 
C46 B1 C34 C35 8.1(3) . . . . ? 
C40 B1 C34 C35 131.2(2) . . . . ? 
C28 B1 C34 C35 -111.1(2) . . . . ? 
C46 B1 C34 C39 -175.84(18) . . . . ? 
C40 B1 C34 C39 -52.8(3) . . . . ? 
C28 B1 C34 C39 64.9(2) . . . . ? 
C39 C34 C35 C36 -3.3(3) . . . . ? 
B1 C34 C35 C36 173.0(2) . . . . ? 
C34 C35 C36 C37 0.5(3) . . . . ? 
C35 C36 C37 C38 2.3(3) . . . . ? 
C36 C37 C38 C39 -2.2(3) . . . . ? 
C37 C38 C39 C34 -0.8(4) . . . . ? 
C35 C34 C39 C38 3.4(3) . . . . ? 
B1 C34 C39 C38 -172.9(2) . . . . ? 
C46 B1 C40 C41 126.3(2) . . . . ? 
C34 B1 C40 C41 3.5(3) . . . . ? 
C28 B1 C40 C41 -116.9(2) . . . . ? 
C46 B1 C40 C45 -55.0(2) . . . . ? 
C34 B1 C40 C45 -177.85(19) . . . . ? 
C28 B1 C40 C45 61.8(2) . . . . ? 
C45 C40 C41 C42 -1.9(3) . . . . ? 
B1 C40 C41 C42 176.8(2) . . . . ? 
C40 C41 C42 C43 2.3(4) . . . . ? 
C41 C42 C43 C44 -0.6(4) . . . . ? 
C42 C43 C44 C45 -1.3(4) . . . . ? 
C43 C44 C45 C40 1.6(4) . . . . ? 
C41 C40 C45 C44 0.0(3) . . . . ? 
B1 C40 C45 C44 -178.8(2) . . . . ? 
C40 B1 C46 C51 -9.0(3) . . . . ? 
C34 B1 C46 C51 115.5(2) . . . . ? 
C28 B1 C46 C51 -124.1(2) . . . . ? 
C40 B1 C46 C47 171.38(18) . . . . ? 
C34 B1 C46 C47 -64.1(2) . . . . ? 
C28 B1 C46 C47 56.2(2) . . . . ? 
C51 C46 C47 C48 -1.8(3) . . . . ? 
B1 C46 C47 C48 177.87(19) . . . . ? 
C46 C47 C48 C49 2.0(3) . . . . ? 
C47 C48 C49 C50 -0.8(3) . . . . ? 
C48 C49 C50 C51 -0.6(3) . . . . ? 
C49 C50 C51 C46 0.8(3) . . . . ? 
C47 C46 C51 C50 0.4(3) . . . . ? 
B1 C46 C51 C50 -179.26(19) . . . . ? 
  
_refine_diff_density_max    0.439 
_refine_diff_density_min   -0.472 
_refine_diff_density_rms    0.047 
  
  
  
#===END

 
data_cu_gilb274_0m_a
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C51 H58 B Fe N5 O' 
_chemical_formula_weight          823.68

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'
 'H'  'H'   0.0000   0.0000
 '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'
 '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'
 'Fe'  'Fe'  -1.1336   3.1974
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    11.3063(4)
_cell_length_b                    14.0433(5)
_cell_length_c                    14.6725(5)
_cell_angle_alpha                 81.601(2)
_cell_angle_beta                  85.289(2)
_cell_angle_gamma                 71.560(2)
_cell_volume                      2184.75(14)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     9892
_cell_measurement_theta_min       3.05
_cell_measurement_theta_max       66.61
 
_exptl_crystal_description        'cut-block'
_exptl_crystal_colour             'dark-blue'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.252          
_exptl_crystal_F_000              876
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.170
_exptl_crystal_size_mid           0.160
_exptl_crystal_size_min           0.110
_exptl_absorpt_coefficient_mu     3.097
_shelx_estimated_absorpt_T_min    0.621
_shelx_estimated_absorpt_T_max    0.727
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.5079
_exptl_absorpt_correction_T_max   0.5842
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Incoatec I\mS'
_diffrn_measurement_device_type   'Bruker Apex II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             26251
_diffrn_reflns_av_unetI/netI      0.0346
_diffrn_reflns_av_R_equivalents   0.0424
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          3.047
_diffrn_reflns_theta_max          66.613
_diffrn_reflns_theta_full         66.613
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              7692
_reflns_number_gt                 7221
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker APEX2'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+0.9061P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7692
_refine_ls_number_parameters      532
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0379
_refine_ls_R_factor_gt            0.0355
_refine_ls_wR_factor_ref          0.0976
_refine_ls_wR_factor_gt           0.0963
_refine_ls_goodness_of_fit_ref    1.048
_refine_ls_restrained_S_all       1.048
_refine_ls_shift/su_max           0.001
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Fe1 Fe 0.61233(2) 0.28444(2) 0.70430(2) 0.01778(9) Uani 1 1 d . . . . .
O1 O 0.66378(16) 0.45068(12) 0.60384(11) 0.0450(4) Uani 1 1 d . . . . .
N1 N 0.42690(13) 0.33588(10) 0.73703(10) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.54600(14) 0.26587(11) 0.60112(10) 0.0210(3) Uani 1 1 d . . . . .
N3 N 0.74781(14) 0.17978(11) 0.66153(10) 0.0211(3) Uani 1 1 d . . . . .
N4 N 0.70265(14) 0.23301(11) 0.82710(10) 0.0208(3) Uani 1 1 d . . . . .
N5 N 0.64827(14) 0.39063(11) 0.66515(11) 0.0245(3) Uani 1 1 d . . . . .
B1 B 0.14729(19) 0.22083(15) 0.28463(14) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.22286(18) 0.42033(15) 0.66146(14) 0.0304(4) Uani 1 1 d . . . . .
H1A H 0.1922 0.4233 0.6002 0.046 Uiso 1 1 calc R U . . .
H1B H 0.1730 0.3910 0.7083 0.046 Uiso 1 1 calc R U . . .
H1C H 0.2158 0.4888 0.6733 0.046 Uiso 1 1 calc R U . . .
C2 C 0.35639(16) 0.35617(13) 0.66537(12) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.42230(17) 0.31114(13) 0.58526(12) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.37343(19) 0.30397(15) 0.50420(13) 0.0299(4) Uani 1 1 d . . . . .
H4A H 0.2880 0.3375 0.4921 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4521(2) 0.24654(17) 0.44030(14) 0.0341(5) Uani 1 1 d . . . . .
H5B H 0.4201 0.2414 0.3840 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5764(2) 0.19705(15) 0.45846(13) 0.0308(4) Uani 1 1 d . . . . .
H6C H 0.6291 0.1568 0.4154 0.037 Uiso 1 1 calc R U . . .
C7 C 0.62369(17) 0.20656(13) 0.54023(12) 0.0232(4) Uani 1 1 d . . . . .
C8 C 0.74434(17) 0.15671(13) 0.57843(12) 0.0230(4) Uani 1 1 d . . . . .
C9 C 0.85168(19) 0.08499(14) 0.53269(14) 0.0295(4) Uani 1 1 d . . . . .
H9A H 0.8286 0.0791 0.4713 0.044 Uiso 1 1 calc R U . . .
H9B H 0.9236 0.1104 0.5268 0.044 Uiso 1 1 calc R U . . .
H9C H 0.8733 0.0184 0.5699 0.044 Uiso 1 1 calc R U . . .
C10 C 0.85537(17) 0.13300(14) 0.72019(13) 0.0243(4) Uani 1 1 d . . . . .
H10A H 0.9340 0.1306 0.6842 0.029 Uiso 1 1 calc R U . . .
H10B H 0.8584 0.0631 0.7460 0.029 Uiso 1 1 calc R U . . .
C11 C 0.83773(16) 0.19858(14) 0.79677(13) 0.0242(4) Uani 1 1 d . . . . .
H11A H 0.8885 0.1595 0.8496 0.029 Uiso 1 1 calc R U . . .
H11B H 0.8660 0.2581 0.7745 0.029 Uiso 1 1 calc R U . . .
C12 C 0.66594(17) 0.14713(13) 0.88188(12) 0.0244(4) Uani 1 1 d . . . . .
H12A H 0.7024 0.0843 0.8529 0.029 Uiso 1 1 calc R U . . .
H12B H 0.5740 0.1630 0.8859 0.029 Uiso 1 1 calc R U . . .
C13 C 0.7170(2) 0.13459(15) 0.97760(13) 0.0304(4) Uani 1 1 d . . . . .
H13A H 0.8004 0.0831 0.9819 0.036 Uiso 1 1 calc R U . . .
H13B H 0.6602 0.1139 1.0257 0.036 Uiso 1 1 calc R U . . .
C14 C 0.7252(2) 0.23936(15) 0.98866(14) 0.0339(5) Uani 1 1 d . . . . .
H14A H 0.6700 0.2675 1.0405 0.041 Uiso 1 1 calc R U . . .
H14B H 0.8119 0.2353 1.0001 0.041 Uiso 1 1 calc R U . . .
C15 C 0.68263(18) 0.30482(13) 0.89694(12) 0.0242(4) Uani 1 1 d . . . . .
H15A H 0.5934 0.3449 0.9020 0.029 Uiso 1 1 calc R U . . .
H15B H 0.7323 0.3519 0.8793 0.029 Uiso 1 1 calc R U . . .
C16 C 0.37412(15) 0.36936(13) 0.82431(12) 0.0192(3) Uani 1 1 d . . . . .
C17 C 0.33890(16) 0.29971(13) 0.89168(12) 0.0220(4) Uani 1 1 d . . . . .
C18 C 0.30194(17) 0.32852(14) 0.97893(13) 0.0262(4) Uani 1 1 d . . . . .
H18A H 0.2778 0.2829 1.0254 0.031 Uiso 1 1 calc R U . . .
C19 C 0.29953(18) 0.42218(15) 0.99953(13) 0.0283(4) Uani 1 1 d . . . . .
H19A H 0.2767 0.4396 1.0601 0.034 Uiso 1 1 calc R U . . .
C20 C 0.33054(17) 0.49025(14) 0.93152(13) 0.0270(4) Uani 1 1 d . . . . .
H20A H 0.3267 0.5550 0.9458 0.032 Uiso 1 1 calc R U . . .
C21 C 0.36742(16) 0.46630(13) 0.84234(12) 0.0212(4) Uani 1 1 d . . . . .
C22 C 0.33545(17) 0.19797(13) 0.86970(13) 0.0254(4) Uani 1 1 d . . . . .
H22A H 0.3973 0.1777 0.8178 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2065(2) 0.20695(16) 0.83774(18) 0.0423(5) Uani 1 1 d . . . . .
H23A H 0.2059 0.1409 0.8239 0.063 Uiso 1 1 calc R U . . .
H23B H 0.1436 0.2294 0.8866 0.063 Uiso 1 1 calc R U . . .
H23C H 0.1874 0.2563 0.7822 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3699(2) 0.11337(15) 0.95123(15) 0.0358(5) Uani 1 1 d . . . . .
H24A H 0.3660 0.0501 0.9329 0.054 Uiso 1 1 calc R U . . .
H24B H 0.4546 0.1043 0.9694 0.054 Uiso 1 1 calc R U . . .
H24C H 0.3110 0.1318 1.0034 0.054 Uiso 1 1 calc R U . . .
C25 C 0.39768(17) 0.54464(13) 0.76942(13) 0.0246(4) Uani 1 1 d . . . . .
H25A H 0.4216 0.5139 0.7106 0.029 Uiso 1 1 calc R U . . .
C26 C 0.2835(2) 0.63870(15) 0.75197(16) 0.0347(5) Uani 1 1 d . . . . .
H26A H 0.3054 0.6880 0.7048 0.052 Uiso 1 1 calc R U . . .
H26B H 0.2155 0.6192 0.7307 0.052 Uiso 1 1 calc R U . . .
H26C H 0.2566 0.6690 0.8093 0.052 Uiso 1 1 calc R U . . .
C27 C 0.50723(19) 0.57532(15) 0.79542(15) 0.0321(4) Uani 1 1 d . . . . .
H27A H 0.5239 0.6258 0.7469 0.048 Uiso 1 1 calc R U . . .
H27B H 0.4867 0.6042 0.8537 0.048 Uiso 1 1 calc R U . . .
H27C H 0.5814 0.5156 0.8023 0.048 Uiso 1 1 calc R U . . .
C28 C 0.06058(16) 0.16319(13) 0.24388(12) 0.0219(4) Uani 1 1 d . . . . .
C29 C 0.08406(18) 0.13524(15) 0.15465(13) 0.0286(4) Uani 1 1 d . . . . .
H29A H 0.1521 0.1489 0.1188 0.034 Uiso 1 1 calc R U . . .
C30 C 0.01225(19) 0.08842(15) 0.11626(14) 0.0307(4) Uani 1 1 d . . . . .
H30A H 0.0304 0.0722 0.0550 0.037 Uiso 1 1 calc R U . . .
C31 C -0.08600(18) 0.06533(14) 0.16755(14) 0.0302(4) Uani 1 1 d . . . . .
H31A H -0.1347 0.0322 0.1423 0.036 Uiso 1 1 calc R U . . .
C32 C -0.11182(18) 0.09136(15) 0.25579(14) 0.0302(4) Uani 1 1 d . . . . .
H32A H -0.1790 0.0763 0.2917 0.036 Uiso 1 1 calc R U . . .
C33 C -0.03986(17) 0.13969(13) 0.29242(13) 0.0244(4) Uani 1 1 d . . . . .
H33A H -0.0601 0.1574 0.3531 0.029 Uiso 1 1 calc R U . . .
C34 C 0.29451(17) 0.15846(14) 0.26348(12) 0.0222(4) Uani 1 1 d . . . . .
C35 C 0.34104(19) 0.05418(15) 0.29270(14) 0.0300(4) Uani 1 1 d . . . . .
H35A H 0.2840 0.0198 0.3194 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4662(2) -0.00109(15) 0.28442(15) 0.0354(5) Uani 1 1 d . . . . .
H36A H 0.4934 -0.0712 0.3067 0.043 Uiso 1 1 calc R U . . .
C37 C 0.55159(19) 0.04585(16) 0.24381(15) 0.0341(5) Uani 1 1 d . . . . .
H37A H 0.6377 0.0089 0.2389 0.041 Uiso 1 1 calc R U . . .
C38 C 0.50916(18) 0.14741(15) 0.21065(13) 0.0292(4) Uani 1 1 d . . . . .
H38A H 0.5663 0.1804 0.1813 0.035 Uiso 1 1 calc R U . . .
C39 C 0.38317(17) 0.20203(14) 0.21989(12) 0.0235(4) Uani 1 1 d . . . . .
H39A H 0.3565 0.2716 0.1956 0.028 Uiso 1 1 calc R U . . .
C40 C 0.11255(17) 0.33963(14) 0.23630(13) 0.0234(4) Uani 1 1 d . . . . .
C41 C 0.03185(17) 0.38279(15) 0.16372(13) 0.0272(4) Uani 1 1 d . . . . .
H41A H -0.0039 0.3408 0.1374 0.033 Uiso 1 1 calc R U . . .
C42 C 0.00184(18) 0.48455(16) 0.12850(14) 0.0331(5) Uani 1 1 d . . . . .
H42A H -0.0541 0.5108 0.0795 0.040 Uiso 1 1 calc R U . . .
C43 C 0.05282(18) 0.54776(15) 0.16433(15) 0.0330(5) Uani 1 1 d . . . . .
H43A H 0.0333 0.6172 0.1398 0.040 Uiso 1 1 calc R U . . .
C44 C 0.13271(19) 0.50844(15) 0.23645(15) 0.0310(4) Uani 1 1 d . . . . .
H44A H 0.1679 0.5511 0.2623 0.037 Uiso 1 1 calc R U . . .
C45 C 0.16143(18) 0.40675(14) 0.27115(14) 0.0277(4) Uani 1 1 d . . . . .
H45A H 0.2166 0.3814 0.3207 0.033 Uiso 1 1 calc R U . . .
C46 C 0.11842(18) 0.22449(14) 0.39695(13) 0.0248(4) Uani 1 1 d . . . . .
C47 C 0.0129(2) 0.29826(16) 0.42838(15) 0.0354(5) Uani 1 1 d . . . . .
H47A H -0.0421 0.3428 0.3840 0.042 Uiso 1 1 calc R U . . .
C48 C -0.0152(2) 0.30947(19) 0.52086(16) 0.0454(6) Uani 1 1 d . . . . .
H48A H -0.0877 0.3607 0.5385 0.054 Uiso 1 1 calc R U . . .
C49 C 0.0625(2) 0.2459(2) 0.58718(15) 0.0459(6) Uani 1 1 d . . . . .
H49A H 0.0449 0.2537 0.6506 0.055 Uiso 1 1 calc R U . . .
C50 C 0.1656(2) 0.1712(2) 0.56023(15) 0.0440(6) Uani 1 1 d . . . . .
H50A H 0.2187 0.1262 0.6055 0.053 Uiso 1 1 calc R U . . .
C51 C 0.1933(2) 0.16084(16) 0.46665(14) 0.0327(4) Uani 1 1 d . . . . .
H51A H 0.2654 0.1087 0.4499 0.039 Uiso 1 1 calc R U . . .
 
 
_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
Fe1 N5 1.6775(15) . ?
Fe1 N2 1.8298(15) . ?
Fe1 N3 1.8942(15) . ?
Fe1 N1 2.0312(14) . ?
Fe1 N4 2.0654(15) . ?
O1 N5 1.182(2) . ?
N1 C2 1.315(2) . ?
N1 C16 1.446(2) . ?
N2 C3 1.365(2) . ?
N2 C7 1.374(2) . ?
N3 C8 1.313(2) . ?
N3 C10 1.467(2) . ?
N4 C15 1.496(2) . ?
N4 C11 1.499(2) . ?
N4 C12 1.500(2) . ?
B1 C34 1.645(3) . ?
B1 C28 1.647(3) . ?
B1 C40 1.651(3) . ?
B1 C46 1.659(3) . ?
C1 C2 1.494(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.453(2) . ?
C3 C4 1.381(3) . ?
C4 C5 1.397(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5B 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6C 0.9500 . ?
C7 C8 1.439(3) . ?
C8 C9 1.493(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.517(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.536(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.534(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.402(2) . ?
C16 C17 1.411(2) . ?
C17 C18 1.390(3) . ?
C17 C22 1.523(2) . ?
C18 C19 1.384(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.396(3) . ?
C20 H20A 0.9500 . ?
C21 C25 1.519(2) . ?
C22 C23 1.529(3) . ?
C22 C24 1.537(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.526(3) . ?
C25 C26 1.534(3) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.393(3) . ?
C28 C29 1.402(3) . ?
C29 C30 1.389(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.380(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.393(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C39 1.399(3) . ?
C34 C35 1.404(3) . ?
C35 C36 1.388(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.380(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.394(3) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.398(3) . ?
C40 C45 1.404(3) . ?
C41 C42 1.390(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.381(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.383(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.388(3) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C51 1.399(3) . ?
C46 C47 1.406(3) . ?
C47 C48 1.388(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.381(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.374(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.401(3) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
 
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
N5 Fe1 N2 100.02(7) . . ?
N5 Fe1 N3 104.24(7) . . ?
N2 Fe1 N3 79.96(7) . . ?
N5 Fe1 N1 103.37(7) . . ?
N2 Fe1 N1 78.96(6) . . ?
N3 Fe1 N1 147.66(6) . . ?
N5 Fe1 N4 104.09(7) . . ?
N2 Fe1 N4 152.92(6) . . ?
N3 Fe1 N4 82.31(6) . . ?
N1 Fe1 N4 106.84(6) . . ?
C2 N1 C16 120.35(15) . . ?
C2 N1 Fe1 113.38(12) . . ?
C16 N1 Fe1 124.93(11) . . ?
C3 N2 C7 121.28(15) . . ?
C3 N2 Fe1 120.21(12) . . ?
C7 N2 Fe1 118.50(12) . . ?
C8 N3 C10 122.99(15) . . ?
C8 N3 Fe1 118.39(12) . . ?
C10 N3 Fe1 118.49(11) . . ?
C15 N4 C11 110.04(14) . . ?
C15 N4 C12 101.74(13) . . ?
C11 N4 C12 110.55(14) . . ?
C15 N4 Fe1 118.49(11) . . ?
C11 N4 Fe1 103.26(10) . . ?
C12 N4 Fe1 112.87(11) . . ?
O1 N5 Fe1 150.85(15) . . ?
C34 B1 C28 107.95(14) . . ?
C34 B1 C40 111.14(14) . . ?
C28 B1 C40 110.30(15) . . ?
C34 B1 C46 110.64(15) . . ?
C28 B1 C46 110.47(14) . . ?
C40 B1 C46 106.36(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 113.08(16) . . ?
N1 C2 C1 125.84(16) . . ?
C3 C2 C1 121.06(16) . . ?
N2 C3 C4 120.58(17) . . ?
N2 C3 C2 110.92(15) . . ?
C4 C3 C2 128.31(17) . . ?
C3 C4 C5 118.73(19) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C5 C4 120.48(18) . . ?
C6 C5 H5B 119.8 . . ?
C4 C5 H5B 119.8 . . ?
C5 C6 C7 119.63(18) . . ?
C5 C6 H6C 120.2 . . ?
C7 C6 H6C 120.2 . . ?
N2 C7 C6 119.16(17) . . ?
N2 C7 C8 110.42(15) . . ?
C6 C7 C8 130.23(17) . . ?
N3 C8 C7 111.13(16) . . ?
N3 C8 C9 123.32(17) . . ?
C7 C8 C9 125.51(17) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 106.22(14) . . ?
N3 C10 H10A 110.5 . . ?
C11 C10 H10A 110.5 . . ?
N3 C10 H10B 110.5 . . ?
C11 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
N4 C11 C10 109.67(14) . . ?
N4 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
N4 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N4 C12 C13 105.86(14) . . ?
N4 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
N4 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 C14 104.87(15) . . ?
C12 C13 H13A 110.8 . . ?
C14 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C14 C13 H13B 110.8 . . ?
H13A C13 H13B 108.8 . . ?
C15 C14 C13 104.95(15) . . ?
C15 C14 H14A 110.8 . . ?
C13 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.8 . . ?
N4 C15 C14 106.16(14) . . ?
N4 C15 H15A 110.5 . . ?
C14 C15 H15A 110.5 . . ?
N4 C15 H15B 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C21 C16 C17 121.84(16) . . ?
C21 C16 N1 119.82(15) . . ?
C17 C16 N1 118.18(15) . . ?
C18 C17 C16 117.76(16) . . ?
C18 C17 C22 120.36(16) . . ?
C16 C17 C22 121.83(16) . . ?
C19 C18 C17 121.45(17) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C20 C19 C18 119.64(17) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 121.70(17) . . ?
C19 C20 H20A 119.2 . . ?
C21 C20 H20A 119.2 . . ?
C20 C21 C16 117.51(16) . . ?
C20 C21 C25 119.69(16) . . ?
C16 C21 C25 122.80(16) . . ?
C17 C22 C23 110.54(15) . . ?
C17 C22 C24 113.34(17) . . ?
C23 C22 C24 109.11(17) . . ?
C17 C22 H22A 107.9 . . ?
C23 C22 H22A 107.9 . . ?
C24 C22 H22A 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 111.86(16) . . ?
C21 C25 C26 111.06(15) . . ?
C27 C25 C26 109.87(15) . . ?
C21 C25 H25A 108.0 . . ?
C27 C25 H25A 108.0 . . ?
C26 C25 H25A 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 115.18(17) . . ?
C33 C28 B1 124.22(16) . . ?
C29 C28 B1 120.59(16) . . ?
C30 C29 C28 122.92(18) . . ?
C30 C29 H29A 118.5 . . ?
C28 C29 H29A 118.5 . . ?
C31 C30 C29 119.92(18) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 118.87(18) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?
C31 C32 C33 120.28(18) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C32 C33 C28 122.82(18) . . ?
C32 C33 H33A 118.6 . . ?
C28 C33 H33A 118.6 . . ?
C39 C34 C35 114.76(17) . . ?
C39 C34 B1 124.90(16) . . ?
C35 C34 B1 120.29(16) . . ?
C36 C35 C34 123.18(18) . . ?
C36 C35 H35A 118.4 . . ?
C34 C35 H35A 118.4 . . ?
C37 C36 C35 120.08(19) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C38 C37 C36 118.69(19) . . ?
C38 C37 H37A 120.7 . . ?
C36 C37 H37A 120.7 . . ?
C37 C38 C39 120.55(18) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C38 C39 C34 122.63(17) . . ?
C38 C39 H39A 118.7 . . ?
C34 C39 H39A 118.7 . . ?
C41 C40 C45 115.05(17) . . ?
C41 C40 B1 125.27(16) . . ?
C45 C40 B1 119.61(16) . . ?
C42 C41 C40 122.67(19) . . ?
C42 C41 H41A 118.7 . . ?
C40 C41 H41A 118.7 . . ?
C43 C42 C41 120.38(19) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C42 C43 C44 118.94(18) . . ?
C42 C43 H43A 120.5 . . ?
C44 C43 H43A 120.5 . . ?
C43 C44 C45 120.03(19) . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C44 C45 C40 122.91(18) . . ?
C44 C45 H45A 118.5 . . ?
C40 C45 H45A 118.5 . . ?
C51 C46 C47 114.74(18) . . ?
C51 C46 B1 125.54(17) . . ?
C47 C46 B1 119.70(17) . . ?
C48 C47 C46 123.4(2) . . ?
C48 C47 H47A 118.3 . . ?
C46 C47 H47A 118.3 . . ?
C49 C48 C47 119.8(2) . . ?
C49 C48 H48A 120.1 . . ?
C47 C48 H48A 120.1 . . ?
C50 C49 C48 119.1(2) . . ?
C50 C49 H49A 120.5 . . ?
C48 C49 H49A 120.5 . . ?
C49 C50 C51 120.6(2) . . ?
C49 C50 H50A 119.7 . . ?
C51 C50 H50A 119.7 . . ?
C46 C51 C50 122.3(2) . . ?
C46 C51 H51A 118.8 . . ?
C50 C51 H51A 118.8 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N5 Fe1 N2 C3 -87.35(14) . . . . ?
N3 Fe1 N2 C3 169.79(14) . . . . ?
N1 Fe1 N2 C3 14.46(12) . . . . ?
N4 Fe1 N2 C3 119.95(16) . . . . ?
N5 Fe1 N2 C7 91.98(13) . . . . ?
N3 Fe1 N2 C7 -10.87(12) . . . . ?
N1 Fe1 N2 C7 -166.20(13) . . . . ?
N4 Fe1 N2 C7 -60.7(2) . . . . ?
N5 Fe1 N3 C8 -86.29(14) . . . . ?
N2 Fe1 N3 C8 11.61(13) . . . . ?
N1 Fe1 N3 C8 61.59(18) . . . . ?
N4 Fe1 N3 C8 171.06(14) . . . . ?
N5 Fe1 N3 C10 89.67(13) . . . . ?
N2 Fe1 N3 C10 -172.43(13) . . . . ?
N1 Fe1 N3 C10 -122.45(14) . . . . ?
N4 Fe1 N3 C10 -12.99(12) . . . . ?
N2 Fe1 N5 O1 -14.1(3) . . . . ?
N3 Fe1 N5 O1 68.0(3) . . . . ?
N1 Fe1 N5 O1 -95.0(3) . . . . ?
N4 Fe1 N5 O1 153.5(3) . . . . ?
C16 N1 C2 C3 -176.04(14) . . . . ?
Fe1 N1 C2 C3 16.51(18) . . . . ?
C16 N1 C2 C1 5.4(3) . . . . ?
Fe1 N1 C2 C1 -162.03(15) . . . . ?
C7 N2 C3 C4 -4.4(3) . . . . ?
Fe1 N2 C3 C4 174.97(14) . . . . ?
C7 N2 C3 C2 171.05(15) . . . . ?
Fe1 N2 C3 C2 -9.63(19) . . . . ?
N1 C2 C3 N2 -5.7(2) . . . . ?
C1 C2 C3 N2 172.94(16) . . . . ?
N1 C2 C3 C4 169.27(18) . . . . ?
C1 C2 C3 C4 -12.1(3) . . . . ?
N2 C3 C4 C5 2.3(3) . . . . ?
C2 C3 C4 C5 -172.25(18) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C3 N2 C7 C6 3.5(2) . . . . ?
Fe1 N2 C7 C6 -175.86(13) . . . . ?
C3 N2 C7 C8 -172.05(15) . . . . ?
Fe1 N2 C7 C8 8.62(19) . . . . ?
C5 C6 C7 N2 -0.6(3) . . . . ?
C5 C6 C7 C8 173.91(19) . . . . ?
C10 N3 C8 C7 174.46(15) . . . . ?
Fe1 N3 C8 C7 -9.77(19) . . . . ?
C10 N3 C8 C9 -3.5(3) . . . . ?
Fe1 N3 C8 C9 172.22(13) . . . . ?
N2 C7 C8 N3 0.9(2) . . . . ?
C6 C7 C8 N3 -173.97(18) . . . . ?
N2 C7 C8 C9 178.86(16) . . . . ?
C6 C7 C8 C9 4.0(3) . . . . ?
C8 N3 C10 C11 165.05(16) . . . . ?
Fe1 N3 C10 C11 -10.71(18) . . . . ?
C15 N4 C11 C10 -175.20(14) . . . . ?
C12 N4 C11 C10 73.21(17) . . . . ?
Fe1 N4 C11 C10 -47.78(15) . . . . ?
N3 C10 C11 N4 39.23(18) . . . . ?
C15 N4 C12 C13 -39.62(17) . . . . ?
C11 N4 C12 C13 77.23(17) . . . . ?
Fe1 N4 C12 C13 -167.68(12) . . . . ?
N4 C12 C13 C14 25.8(2) . . . . ?
C12 C13 C14 C15 -2.0(2) . . . . ?
C11 N4 C15 C14 -78.92(18) . . . . ?
C12 N4 C15 C14 38.31(18) . . . . ?
Fe1 N4 C15 C14 162.68(12) . . . . ?
C13 C14 C15 N4 -22.7(2) . . . . ?
C2 N1 C16 C21 -86.9(2) . . . . ?
Fe1 N1 C16 C21 79.00(18) . . . . ?
C2 N1 C16 C17 97.57(19) . . . . ?
Fe1 N1 C16 C17 -96.52(17) . . . . ?
C21 C16 C17 C18 -2.8(3) . . . . ?
N1 C16 C17 C18 172.66(15) . . . . ?
C21 C16 C17 C22 174.61(16) . . . . ?
N1 C16 C17 C22 -10.0(2) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C22 C17 C18 C19 -177.41(17) . . . . ?
C17 C18 C19 C20 2.1(3) . . . . ?
C18 C19 C20 C21 -1.5(3) . . . . ?
C19 C20 C21 C16 -1.1(3) . . . . ?
C19 C20 C21 C25 178.59(17) . . . . ?
C17 C16 C21 C20 3.3(3) . . . . ?
N1 C16 C21 C20 -172.06(16) . . . . ?
C17 C16 C21 C25 -176.39(16) . . . . ?
N1 C16 C21 C25 8.3(3) . . . . ?
C18 C17 C22 C23 86.9(2) . . . . ?
C16 C17 C22 C23 -90.4(2) . . . . ?
C18 C17 C22 C24 -35.9(2) . . . . ?
C16 C17 C22 C24 146.77(17) . . . . ?
C20 C21 C25 C27 61.6(2) . . . . ?
C16 C21 C25 C27 -118.72(19) . . . . ?
C20 C21 C25 C26 -61.5(2) . . . . ?
C16 C21 C25 C26 118.12(19) . . . . ?
C34 B1 C28 C33 133.18(17) . . . . ?
C40 B1 C28 C33 -105.22(19) . . . . ?
C46 B1 C28 C33 12.1(2) . . . . ?
C34 B1 C28 C29 -47.6(2) . . . . ?
C40 B1 C28 C29 74.0(2) . . . . ?
C46 B1 C28 C29 -168.71(16) . . . . ?
C33 C28 C29 C30 0.7(3) . . . . ?
B1 C28 C29 C30 -178.62(18) . . . . ?
C28 C29 C30 C31 -1.5(3) . . . . ?
C29 C30 C31 C32 1.2(3) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C32 C33 C28 -0.6(3) . . . . ?
C29 C28 C33 C32 0.4(3) . . . . ?
B1 C28 C33 C32 179.64(17) . . . . ?
C28 B1 C34 C39 128.17(18) . . . . ?
C40 B1 C34 C39 7.1(2) . . . . ?
C46 B1 C34 C39 -110.84(19) . . . . ?
C28 B1 C34 C35 -54.3(2) . . . . ?
C40 B1 C34 C35 -175.36(16) . . . . ?
C46 B1 C34 C35 66.7(2) . . . . ?
C39 C34 C35 C36 3.7(3) . . . . ?
B1 C34 C35 C36 -174.09(19) . . . . ?
C34 C35 C36 C37 -1.6(3) . . . . ?
C35 C36 C37 C38 -1.1(3) . . . . ?
C36 C37 C38 C39 1.5(3) . . . . ?
C37 C38 C39 C34 0.9(3) . . . . ?
C35 C34 C39 C38 -3.3(3) . . . . ?
B1 C34 C39 C38 174.33(17) . . . . ?
C34 B1 C40 C41 112.91(19) . . . . ?
C28 B1 C40 C41 -6.8(2) . . . . ?
C46 B1 C40 C41 -126.60(18) . . . . ?
C34 B1 C40 C45 -70.1(2) . . . . ?
C28 B1 C40 C45 170.22(16) . . . . ?
C46 B1 C40 C45 50.4(2) . . . . ?
C45 C40 C41 C42 -0.1(3) . . . . ?
B1 C40 C41 C42 177.07(17) . . . . ?
C40 C41 C42 C43 0.6(3) . . . . ?
C41 C42 C43 C44 -0.9(3) . . . . ?
C42 C43 C44 C45 0.6(3) . . . . ?
C43 C44 C45 C40 -0.1(3) . . . . ?
C41 C40 C45 C44 -0.2(3) . . . . ?
B1 C40 C45 C44 -177.50(17) . . . . ?
C34 B1 C46 C51 -17.8(2) . . . . ?
C28 B1 C46 C51 101.7(2) . . . . ?
C40 B1 C46 C51 -138.62(18) . . . . ?
C34 B1 C46 C47 160.21(16) . . . . ?
C28 B1 C46 C47 -80.3(2) . . . . ?
C40 B1 C46 C47 39.4(2) . . . . ?
C51 C46 C47 C48 1.1(3) . . . . ?
B1 C46 C47 C48 -177.09(19) . . . . ?
C46 C47 C48 C49 -0.2(3) . . . . ?
C47 C48 C49 C50 -1.1(3) . . . . ?
C48 C49 C50 C51 1.3(3) . . . . ?
C47 C46 C51 C50 -0.9(3) . . . . ?
B1 C46 C51 C50 177.21(18) . . . . ?
C49 C50 C51 C46 -0.3(3) . . . . ?
 
_refine_diff_density_max    0.569
_refine_diff_density_min   -0.478
_refine_diff_density_rms    0.043



#===END

 
data_cu_gilb278_0m_a
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C55 H66 B Fe N6 O4' 
_chemical_formula_weight          941.79

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'
 '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'
 'B'  'B'   0.0090   0.0039
 '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'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    10.5114(3)
_cell_length_b                    15.2880(4)
_cell_length_c                    17.6141(5)
_cell_angle_alpha                 71.067(2)
_cell_angle_beta                  76.115(2)
_cell_angle_gamma                 72.0570(10)
_cell_volume                      2516.18(13)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     9915
_cell_measurement_theta_min       2.68
_cell_measurement_theta_max       66.52
 
_exptl_crystal_description        'cut-block'
_exptl_crystal_colour             'red'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.243          
_exptl_crystal_F_000              1002
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.160
_exptl_crystal_size_mid           0.120
_exptl_crystal_size_min           0.090
_exptl_absorpt_coefficient_mu     2.805
_shelx_estimated_absorpt_T_min    0.662
_shelx_estimated_absorpt_T_max    0.786
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.5133
_exptl_absorpt_correction_T_max   0.5842
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Incoatec I\mS'
_diffrn_measurement_device_type   'Bruker Apex II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             27889
_diffrn_reflns_av_unetI/netI      0.0416
_diffrn_reflns_av_R_equivalents   0.0481
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          2.685
_diffrn_reflns_theta_max          66.643
_diffrn_reflns_theta_full         66.643
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  0.995
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   0.995
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  0.995
_reflns_number_total              8852
_reflns_number_gt                 7853
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker APEX2'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0951P)²+1.0817P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          8852
_refine_ls_number_parameters      604
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0600
_refine_ls_R_factor_gt            0.0543
_refine_ls_wR_factor_ref          0.1616
_refine_ls_wR_factor_gt           0.1567
_refine_ls_goodness_of_fit_ref    1.079
_refine_ls_restrained_S_all       1.079
_refine_ls_shift/su_max           0.001
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Fe1 Fe 0.52796(4) 0.68142(3) 0.83615(2) 0.03047(14) Uani 1 1 d . . . . .
O1 O 0.9674(2) 0.25893(18) 0.81133(16) 0.0633(6) Uani 1 1 d . . . . .
O2 O 0.2632(2) 0.6644(2) 0.90953(15) 0.0651(7) Uani 1 1 d . . . . .
O3 O 0.6481(3) 0.54588(16) 0.96843(16) 0.0734(8) Uani 1 1 d . . . . .
N1 N 0.5345(2) 0.81574(14) 0.85807(12) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.6149(2) 0.75890(16) 0.72736(13) 0.0338(5) Uani 1 1 d . . . . .
N3 N 0.5575(2) 0.59968(16) 0.75018(15) 0.0395(5) Uani 1 1 d . . . . .
N4 N 0.3623(2) 0.68426(16) 0.87114(14) 0.0372(5) Uani 1 1 d . . . . .
N5 N 0.6205(3) 0.60254(16) 0.90795(15) 0.0442(6) Uani 1 1 d . . . . .
N6 N 0.7208(2) 0.40605(16) 0.81924(14) 0.0379(5) Uani 1 1 d . . . . .
B1 B 0.3127(3) 0.7817(2) 0.44542(17) 0.0314(6) Uani 1 1 d . . . . .
C1 C 0.5919(4) 0.9721(2) 0.7945(2) 0.0577(9) Uani 1 1 d . . . . .
H1A H 0.6360 1.0019 0.7406 0.087 Uiso 1 1 calc R U . . .
H1B H 0.4999 1.0115 0.8052 0.087 Uiso 1 1 calc R U . . .
H1C H 0.6438 0.9668 0.8358 0.087 Uiso 1 1 calc R U . . .
C2 C 0.5856(3) 0.87432(19) 0.79709(16) 0.0363(6) Uani 1 1 d . . . . .
C3 C 0.6417(3) 0.8411(2) 0.72252(16) 0.0370(6) Uani 1 1 d . . . . .
C4 C 0.7146(3) 0.8885(2) 0.65383(19) 0.0495(7) Uani 1 1 d . . . . .
H4B H 0.7339 0.9461 0.6517 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7589(4) 0.8500(3) 0.5882(2) 0.0620(10) Uani 1 1 d . . . . .
H5B H 0.8114 0.8804 0.5408 0.074 Uiso 1 1 calc R U . . .
C6 C 0.7274(3) 0.7684(3) 0.59150(19) 0.0553(9) Uani 1 1 d . . . . .
H6A H 0.7546 0.7430 0.5459 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6542(3) 0.7227(2) 0.66328(17) 0.0410(6) Uani 1 1 d . . . . .
C8 C 0.6119(3) 0.6341(2) 0.67682(18) 0.0446(7) Uani 1 1 d . . . . .
C9 C 0.6373(4) 0.5944(3) 0.6052(2) 0.0659(10) Uani 1 1 d . . . . .
H9A H 0.6800 0.6357 0.5572 0.099 Uiso 1 1 calc R U . . .
H9B H 0.6974 0.5299 0.6170 0.099 Uiso 1 1 calc R U . . .
H9C H 0.5512 0.5919 0.5949 0.099 Uiso 1 1 calc R U . . .
C10 C 0.5059(3) 0.5148(2) 0.7732(2) 0.0475(7) Uani 1 1 d . . . . .
H10A H 0.5213 0.4907 0.7251 0.057 Uiso 1 1 calc R U . . .
H10B H 0.4071 0.5321 0.7919 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5738(3) 0.4362(2) 0.8402(2) 0.0450(7) Uani 1 1 d . . . . .
H11A H 0.5519 0.4589 0.8896 0.054 Uiso 1 1 calc R U . . .
H11B H 0.5360 0.3802 0.8533 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7604(3) 0.3523(2) 0.7583(2) 0.0458(7) Uani 1 1 d . . . . .
H12A H 0.7253 0.3937 0.7076 0.055 Uiso 1 1 calc R U . . .
H12B H 0.7197 0.2970 0.7784 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9116(3) 0.3176(3) 0.7404(2) 0.0587(8) Uani 1 1 d . . . . .
H13A H 0.9351 0.2809 0.6996 0.070 Uiso 1 1 calc R U . . .
H13B H 0.9516 0.3732 0.7168 0.070 Uiso 1 1 calc R U . . .
C14 C 0.9312(4) 0.3109(3) 0.8701(2) 0.0635(10) Uani 1 1 d . . . . .
H14A H 0.9708 0.3669 0.8488 0.076 Uiso 1 1 calc R U . . .
H14B H 0.9698 0.2699 0.9198 0.076 Uiso 1 1 calc R U . . .
C15 C 0.7796(3) 0.3449(2) 0.89197(19) 0.0495(7) Uani 1 1 d . . . . .
H15A H 0.7398 0.2892 0.9159 0.059 Uiso 1 1 calc R U . . .
H15B H 0.7585 0.3810 0.9329 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4829(3) 0.83885(17) 0.93459(15) 0.0316(5) Uani 1 1 d . . . . .
C17 C 0.3480(3) 0.88955(17) 0.95047(16) 0.0342(6) Uani 1 1 d . . . . .
C18 C 0.3022(3) 0.90772(19) 1.02634(18) 0.0412(6) Uani 1 1 d . . . . .
H18A H 0.2109 0.9417 1.0386 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3866(3) 0.8774(2) 1.08393(18) 0.0439(7) Uani 1 1 d . . . . .
H19A H 0.3533 0.8907 1.1352 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5188(3) 0.8279(2) 1.06731(17) 0.0423(6) Uani 1 1 d . . . . .
H20A H 0.5760 0.8075 1.1074 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5709(3) 0.80701(19) 0.99225(16) 0.0349(6) Uani 1 1 d . . . . .
C22 C 0.2515(3) 0.9263(2) 0.88836(17) 0.0406(6) Uani 1 1 d . . . . .
H22A H 0.2969 0.8993 0.8412 0.049 Uiso 1 1 calc R U . . .
C23 C 0.1194(3) 0.8960(2) 0.9228(2) 0.0515(8) Uani 1 1 d . . . . .
H23A H 0.0607 0.9211 0.8810 0.077 Uiso 1 1 calc R U . . .
H23B H 0.1386 0.8261 0.9401 0.077 Uiso 1 1 calc R U . . .
H23C H 0.0737 0.9214 0.9696 0.077 Uiso 1 1 calc R U . . .
C24 C 0.2180(5) 1.0357(3) 0.8572(3) 0.0757(12) Uani 1 1 d . . . . .
H24A H 0.3021 1.0564 0.8348 0.114 Uiso 1 1 calc R U . . .
H24B H 0.1611 1.0571 0.8147 0.114 Uiso 1 1 calc R U . . .
H24C H 0.1695 1.0635 0.9022 0.114 Uiso 1 1 calc R U . . .
C25 C 0.7178(3) 0.7557(2) 0.97427(17) 0.0412(6) Uani 1 1 d . . . . .
H25A H 0.7279 0.7302 0.9270 0.049 Uiso 1 1 calc R U . . .
C26 C 0.8093(4) 0.8247(3) 0.9497(2) 0.0626(9) Uani 1 1 d . . . . .
H26A H 0.9039 0.7898 0.9384 0.094 Uiso 1 1 calc R U . . .
H26B H 0.7839 0.8754 0.9010 0.094 Uiso 1 1 calc R U . . .
H26C H 0.7985 0.8531 0.9942 0.094 Uiso 1 1 calc R U . . .
C27 C 0.7661(3) 0.6712(2) 1.0450(2) 0.0516(8) Uani 1 1 d . . . . .
H27A H 0.8617 0.6408 1.0300 0.077 Uiso 1 1 calc R U . . .
H27B H 0.7555 0.6939 1.0928 0.077 Uiso 1 1 calc R U . . .
H27C H 0.7122 0.6247 1.0577 0.077 Uiso 1 1 calc R U . . .
C28 C 0.2076(2) 0.86727(17) 0.38835(15) 0.0300(5) Uani 1 1 d . . . . .
C29 C 0.2062(3) 0.86948(19) 0.30818(16) 0.0347(6) Uani 1 1 d . . . . .
H29A H 0.2750 0.8249 0.2842 0.042 Uiso 1 1 calc R U . . .
C30 C 0.1090(3) 0.9336(2) 0.26261(17) 0.0433(7) Uani 1 1 d . . . . .
H30A H 0.1112 0.9315 0.2090 0.052 Uiso 1 1 calc R U . . .
C31 C 0.0085(3) 1.0008(2) 0.29487(18) 0.0496(8) Uani 1 1 d . . . . .
H31A H -0.0575 1.0456 0.2635 0.059 Uiso 1 1 calc R U . . .
C32 C 0.0057(3) 1.0015(2) 0.37324(19) 0.0485(7) Uani 1 1 d . . . . .
H32A H -0.0628 1.0470 0.3964 0.058 Uiso 1 1 calc R U . . .
C33 C 0.1036(3) 0.9354(2) 0.41861(17) 0.0398(6) Uani 1 1 d . . . . .
H33A H 0.0992 0.9369 0.4727 0.048 Uiso 1 1 calc R U . . .
C34 C 0.3214(2) 0.81621(19) 0.52303(16) 0.0360(6) Uani 1 1 d . . . . .
C35 C 0.3597(3) 0.9004(2) 0.5114(2) 0.0453(7) Uani 1 1 d . . . . .
H35A H 0.3820 0.9371 0.4574 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3666(3) 0.9327(3) 0.5757(2) 0.0616(10) Uani 1 1 d . . . . .
H36A H 0.3935 0.9899 0.5653 0.074 Uiso 1 1 calc R U . . .
C37 C 0.3336(3) 0.8802(3) 0.6547(2) 0.0685(12) Uani 1 1 d . . . . .
H37A H 0.3383 0.9009 0.6990 0.082 Uiso 1 1 calc R U . . .
C38 C 0.2942(3) 0.7987(3) 0.6685(2) 0.0623(10) Uani 1 1 d . . . . .
H38A H 0.2698 0.7634 0.7227 0.075 Uiso 1 1 calc R U . . .
C39 C 0.2895(3) 0.7667(2) 0.60417(17) 0.0481(7) Uani 1 1 d . . . . .
H39A H 0.2635 0.7089 0.6158 0.058 Uiso 1 1 calc R U . . .
C40 C 0.2506(3) 0.68703(19) 0.47858(15) 0.0344(6) Uani 1 1 d . . . . .
C41 C 0.3286(3) 0.5960(2) 0.51247(16) 0.0397(6) Uani 1 1 d . . . . .
H41A H 0.4214 0.5890 0.5130 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2784(3) 0.5156(2) 0.54534(18) 0.0474(7) Uani 1 1 d . . . . .
H42A H 0.3357 0.4557 0.5684 0.057 Uiso 1 1 calc R U . . .
C43 C 0.1447(4) 0.5231(2) 0.5444(2) 0.0581(9) Uani 1 1 d . . . . .
H43A H 0.1085 0.4687 0.5674 0.070 Uiso 1 1 calc R U . . .
C44 C 0.0648(3) 0.6103(3) 0.5097(2) 0.0625(9) Uani 1 1 d . . . . .
H44A H -0.0269 0.6159 0.5074 0.075 Uiso 1 1 calc R U . . .
C45 C 0.1164(3) 0.6905(2) 0.47789(19) 0.0472(7) Uani 1 1 d . . . . .
H45A H 0.0583 0.7499 0.4548 0.057 Uiso 1 1 calc R U . . .
C46 C 0.4635(2) 0.75641(17) 0.38998(15) 0.0311(5) Uani 1 1 d . . . . .
C47 C 0.4858(3) 0.70250(19) 0.33512(16) 0.0351(6) Uani 1 1 d . . . . .
H47A H 0.4155 0.6759 0.3344 0.042 Uiso 1 1 calc R U . . .
C48 C 0.6061(3) 0.6859(2) 0.28145(17) 0.0414(6) Uani 1 1 d . . . . .
H48A H 0.6160 0.6498 0.2446 0.050 Uiso 1 1 calc R U . . .
C49 C 0.7109(3) 0.7221(2) 0.28198(18) 0.0472(7) Uani 1 1 d . . . . .
H49A H 0.7924 0.7128 0.2446 0.057 Uiso 1 1 calc R U . . .
C50 C 0.6957(3) 0.7715(2) 0.3371(2) 0.0497(7) Uani 1 1 d . . . . .
H50A H 0.7688 0.7943 0.3394 0.060 Uiso 1 1 calc R U . . .
C51 C 0.5744(3) 0.7890(2) 0.39005(17) 0.0403(6) Uani 1 1 d . . . . .
H51A H 0.5668 0.8241 0.4273 0.048 Uiso 1 1 calc R U . . .
O1S O 0.1521(4) 0.5585(5) 0.8131(3) 0.184(3) Uani 1 1 d . . . . .
C1S C 0.1237(6) 0.5426(4) 0.7491(4) 0.1007(17) Uani 1 1 d . . . . .
H1SA H 0.1151 0.4764 0.7627 0.121 Uiso 1 1 calc R U . . .
H1SB H 0.1968 0.5520 0.7022 0.121 Uiso 1 1 calc R U . . .
C2S C -0.0062(7) 0.6119(6) 0.7289(4) 0.141(3) Uani 1 1 d . . . . .
H2SA H 0.0069 0.6514 0.6721 0.169 Uiso 1 1 calc R U . . .
H2SB H -0.0749 0.5771 0.7346 0.169 Uiso 1 1 calc R U . . .
C3S C -0.0523(9) 0.6726(5) 0.7840(4) 0.150(3) Uani 1 1 d . . . . .
H3SA H -0.1513 0.6851 0.8025 0.180 Uiso 1 1 calc R U . . .
H3SB H -0.0253 0.7337 0.7603 0.180 Uiso 1 1 calc R U . . .
C4S C 0.0296(6) 0.6034(8) 0.8521(5) 0.180(4) Uani 1 1 d . . . . .
H4SA H 0.0453 0.6392 0.8854 0.216 Uiso 1 1 calc R U . . .
H4SB H -0.0200 0.5557 0.8880 0.216 Uiso 1 1 calc R U . . .
 
 
_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
Fe1 N4 1.693(2) . ?
Fe1 N5 1.697(2) . ?
Fe1 N2 2.065(2) . ?
Fe1 N3 2.171(2) . ?
Fe1 N1 2.232(2) . ?
O1 C14 1.418(5) . ?
O1 C13 1.419(4) . ?
O2 N4 1.166(3) . ?
O3 N5 1.168(3) . ?
N1 C2 1.280(3) . ?
N1 C16 1.441(3) . ?
N2 C7 1.338(3) . ?
N2 C3 1.343(4) . ?
N3 C8 1.290(4) . ?
N3 C10 1.460(4) . ?
N6 C11 1.461(4) . ?
N6 C15 1.464(4) . ?
N6 C12 1.466(4) . ?
B1 C34 1.647(4) . ?
B1 C40 1.647(4) . ?
B1 C28 1.653(3) . ?
B1 C46 1.655(4) . ?
C1 C2 1.503(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.485(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.383(5) . ?
C4 H4B 0.9500 . ?
C5 C6 1.367(5) . ?
C5 H5B 0.9500 . ?
C6 C7 1.403(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.483(5) . ?
C8 C9 1.505(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.516(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.501(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.511(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.400(4) . ?
C16 C21 1.406(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.525(4) . ?
C18 C19 1.380(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.374(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.403(4) . ?
C20 H20A 0.9500 . ?
C21 C25 1.510(4) . ?
C22 C23 1.524(4) . ?
C22 C24 1.536(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.528(4) . ?
C25 C26 1.534(4) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.394(4) . ?
C28 C29 1.405(4) . ?
C29 C30 1.384(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.377(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.397(4) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C39 1.397(4) . ?
C34 C35 1.403(4) . ?
C35 C36 1.398(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.384(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.362(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.388(5) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C45 1.399(4) . ?
C40 C41 1.399(4) . ?
C41 C42 1.384(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.379(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.372(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.389(5) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.399(4) . ?
C46 C51 1.403(4) . ?
C47 C48 1.394(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.379(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.365(5) . ?
C49 H49A 0.9500 . ?
C50 C51 1.396(4) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
O1S C1S 1.343(6) . ?
O1S C4S 1.392(7) . ?
C1S C2S 1.486(7) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.455(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.553(10) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
 
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
N4 Fe1 N5 108.57(12) . . ?
N4 Fe1 N2 128.94(10) . . ?
N5 Fe1 N2 122.48(11) . . ?
N4 Fe1 N3 96.98(10) . . ?
N5 Fe1 N3 102.15(10) . . ?
N2 Fe1 N3 74.64(9) . . ?
N4 Fe1 N1 99.56(9) . . ?
N5 Fe1 N1 98.03(9) . . ?
N2 Fe1 N1 73.84(8) . . ?
N3 Fe1 N1 148.22(9) . . ?
C14 O1 C13 109.2(3) . . ?
C2 N1 C16 120.3(2) . . ?
C2 N1 Fe1 115.90(18) . . ?
C16 N1 Fe1 123.75(15) . . ?
C7 N2 C3 120.1(2) . . ?
C7 N2 Fe1 119.3(2) . . ?
C3 N2 Fe1 120.41(18) . . ?
C8 N3 C10 122.0(2) . . ?
C8 N3 Fe1 116.9(2) . . ?
C10 N3 Fe1 120.82(19) . . ?
O2 N4 Fe1 162.1(2) . . ?
O3 N5 Fe1 160.8(3) . . ?
C11 N6 C15 109.7(2) . . ?
C11 N6 C12 111.7(2) . . ?
C15 N6 C12 108.3(2) . . ?
C34 B1 C40 109.7(2) . . ?
C34 B1 C28 109.4(2) . . ?
C40 B1 C28 107.3(2) . . ?
C34 B1 C46 111.2(2) . . ?
C40 B1 C46 109.6(2) . . ?
C28 B1 C46 109.6(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 115.7(2) . . ?
N1 C2 C1 126.1(3) . . ?
C3 C2 C1 118.2(2) . . ?
N2 C3 C4 121.8(3) . . ?
N2 C3 C2 113.6(2) . . ?
C4 C3 C2 124.6(3) . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 H4B 120.8 . . ?
C5 C4 H4B 120.8 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5B 119.9 . . ?
C4 C5 H5B 119.9 . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
N2 C7 C6 120.5(3) . . ?
N2 C7 C8 113.7(3) . . ?
C6 C7 C8 125.8(3) . . ?
N3 C8 C7 115.0(2) . . ?
N3 C8 C9 127.5(3) . . ?
C7 C8 C9 117.5(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 112.0(2) . . ?
N3 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N6 C11 C10 113.6(2) . . ?
N6 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N6 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N6 C12 C13 111.2(3) . . ?
N6 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N6 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
O1 C13 C12 111.7(3) . . ?
O1 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
O1 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
O1 C14 C15 112.2(3) . . ?
O1 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
O1 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N6 C15 C14 109.9(3) . . ?
N6 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
N6 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C21 122.0(2) . . ?
C17 C16 N1 120.1(2) . . ?
C21 C16 N1 117.9(2) . . ?
C18 C17 C16 117.8(2) . . ?
C18 C17 C22 119.3(2) . . ?
C16 C17 C22 122.9(2) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C20 C21 C16 117.5(2) . . ?
C20 C21 C25 120.3(2) . . ?
C16 C21 C25 122.2(2) . . ?
C23 C22 C17 112.3(2) . . ?
C23 C22 C24 108.4(3) . . ?
C17 C22 C24 111.2(3) . . ?
C23 C22 H22A 108.3 . . ?
C17 C22 H22A 108.3 . . ?
C24 C22 H22A 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 113.1(2) . . ?
C21 C25 C26 111.1(3) . . ?
C27 C25 C26 109.6(2) . . ?
C21 C25 H25A 107.6 . . ?
C27 C25 H25A 107.6 . . ?
C26 C25 H25A 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 114.7(2) . . ?
C33 C28 B1 122.8(2) . . ?
C29 C28 B1 122.0(2) . . ?
C30 C29 C28 123.0(2) . . ?
C30 C29 H29A 118.5 . . ?
C28 C29 H29A 118.5 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 H31A 120.5 . . ?
C30 C31 H31A 120.5 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C28 C33 C32 123.2(3) . . ?
C28 C33 H33A 118.4 . . ?
C32 C33 H33A 118.4 . . ?
C39 C34 C35 114.9(3) . . ?
C39 C34 B1 123.7(3) . . ?
C35 C34 B1 121.3(2) . . ?
C36 C35 C34 123.0(3) . . ?
C36 C35 H35A 118.5 . . ?
C34 C35 H35A 118.5 . . ?
C37 C36 C35 119.1(4) . . ?
C37 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C38 C39 C34 122.6(3) . . ?
C38 C39 H39A 118.7 . . ?
C34 C39 H39A 118.7 . . ?
C45 C40 C41 114.4(3) . . ?
C45 C40 B1 123.7(2) . . ?
C41 C40 B1 122.0(2) . . ?
C42 C41 C40 123.9(3) . . ?
C42 C41 H41A 118.1 . . ?
C40 C41 H41A 118.1 . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 H43A 120.5 . . ?
C42 C43 H43A 120.5 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C44 C45 C40 122.5(3) . . ?
C44 C45 H45A 118.7 . . ?
C40 C45 H45A 118.7 . . ?
C47 C46 C51 114.9(2) . . ?
C47 C46 B1 120.1(2) . . ?
C51 C46 B1 124.9(2) . . ?
C48 C47 C46 123.1(3) . . ?
C48 C47 H47A 118.5 . . ?
C46 C47 H47A 118.5 . . ?
C49 C48 C47 119.8(3) . . ?
C49 C48 H48A 120.1 . . ?
C47 C48 H48A 120.1 . . ?
C50 C49 C48 119.0(3) . . ?
C50 C49 H49A 120.5 . . ?
C48 C49 H49A 120.5 . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 H50A 119.5 . . ?
C51 C50 H50A 119.5 . . ?
C50 C51 C46 122.1(3) . . ?
C50 C51 H51A 119.0 . . ?
C46 C51 H51A 119.0 . . ?
C1S O1S C4S 106.4(5) . . ?
O1S C1S C2S 107.3(5) . . ?
O1S C1S H1SA 110.3 . . ?
C2S C1S H1SA 110.3 . . ?
O1S C1S H1SB 110.3 . . ?
C2S C1S H1SB 110.3 . . ?
H1SA C1S H1SB 108.5 . . ?
C3S C2S C1S 108.9(5) . . ?
C3S C2S H2SA 109.9 . . ?
C1S C2S H2SA 109.9 . . ?
C3S C2S H2SB 109.9 . . ?
C1S C2S H2SB 109.9 . . ?
H2SA C2S H2SB 108.3 . . ?
C2S C3S C4S 96.5(5) . . ?
C2S C3S H3SA 112.4 . . ?
C4S C3S H3SA 112.4 . . ?
C2S C3S H3SB 112.4 . . ?
C4S C3S H3SB 112.4 . . ?
H3SA C3S H3SB 110.0 . . ?
O1S C4S C3S 106.3(6) . . ?
O1S C4S H4SA 110.5 . . ?
C3S C4S H4SA 110.5 . . ?
O1S C4S H4SB 110.5 . . ?
C3S C4S H4SB 110.5 . . ?
H4SA C4S H4SB 108.7 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N5 Fe1 N4 O2 -15.4(8) . . . . ?
N2 Fe1 N4 O2 165.8(7) . . . . ?
N3 Fe1 N4 O2 90.0(7) . . . . ?
N1 Fe1 N4 O2 -117.3(7) . . . . ?
N4 Fe1 N5 O3 0.2(7) . . . . ?
N2 Fe1 N5 O3 179.0(6) . . . . ?
N3 Fe1 N5 O3 -101.6(7) . . . . ?
N1 Fe1 N5 O3 103.1(7) . . . . ?
C16 N1 C2 C3 177.1(2) . . . . ?
Fe1 N1 C2 C3 -4.1(3) . . . . ?
C16 N1 C2 C1 -3.6(4) . . . . ?
Fe1 N1 C2 C1 175.1(2) . . . . ?
C7 N2 C3 C4 -2.9(4) . . . . ?
Fe1 N2 C3 C4 171.8(2) . . . . ?
C7 N2 C3 C2 177.1(2) . . . . ?
Fe1 N2 C3 C2 -8.2(3) . . . . ?
N1 C2 C3 N2 7.9(3) . . . . ?
C1 C2 C3 N2 -171.4(2) . . . . ?
N1 C2 C3 C4 -172.2(3) . . . . ?
C1 C2 C3 C4 8.5(4) . . . . ?
N2 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 C5 -179.0(3) . . . . ?
C3 C4 C5 C6 1.7(5) . . . . ?
C4 C5 C6 C7 -2.4(5) . . . . ?
C3 N2 C7 C6 2.1(4) . . . . ?
Fe1 N2 C7 C6 -172.7(2) . . . . ?
C3 N2 C7 C8 -177.4(2) . . . . ?
Fe1 N2 C7 C8 7.9(3) . . . . ?
C5 C6 C7 N2 0.5(4) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C10 N3 C8 C7 177.8(2) . . . . ?
Fe1 N3 C8 C7 3.6(3) . . . . ?
C10 N3 C8 C9 -2.7(4) . . . . ?
Fe1 N3 C8 C9 -176.9(2) . . . . ?
N2 C7 C8 N3 -7.3(3) . . . . ?
C6 C7 C8 N3 173.3(3) . . . . ?
N2 C7 C8 C9 173.1(2) . . . . ?
C6 C7 C8 C9 -6.3(4) . . . . ?
C8 N3 C10 C11 121.9(3) . . . . ?
Fe1 N3 C10 C11 -64.1(3) . . . . ?
C15 N6 C11 C10 168.7(2) . . . . ?
C12 N6 C11 C10 -71.2(3) . . . . ?
N3 C10 C11 N6 -58.1(3) . . . . ?
C11 N6 C12 C13 -177.2(3) . . . . ?
C15 N6 C12 C13 -56.3(3) . . . . ?
C14 O1 C13 C12 -57.8(4) . . . . ?
N6 C12 C13 O1 58.2(4) . . . . ?
C13 O1 C14 C15 58.6(4) . . . . ?
C11 N6 C15 C14 178.2(3) . . . . ?
C12 N6 C15 C14 56.1(3) . . . . ?
O1 C14 C15 N6 -59.1(3) . . . . ?
C2 N1 C16 C17 88.4(3) . . . . ?
Fe1 N1 C16 C17 -90.2(2) . . . . ?
C2 N1 C16 C21 -93.0(3) . . . . ?
Fe1 N1 C16 C21 88.3(2) . . . . ?
C21 C16 C17 C18 -0.3(4) . . . . ?
N1 C16 C17 C18 178.2(2) . . . . ?
C21 C16 C17 C22 178.9(2) . . . . ?
N1 C16 C17 C22 -2.6(4) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C22 C17 C18 C19 -178.8(3) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C16 0.2(4) . . . . ?
C19 C20 C21 C25 177.8(3) . . . . ?
C17 C16 C21 C20 0.0(4) . . . . ?
N1 C16 C21 C20 -178.5(2) . . . . ?
C17 C16 C21 C25 -177.5(2) . . . . ?
N1 C16 C21 C25 3.9(4) . . . . ?
C18 C17 C22 C23 -52.8(3) . . . . ?
C16 C17 C22 C23 128.0(3) . . . . ?
C18 C17 C22 C24 68.9(4) . . . . ?
C16 C17 C22 C24 -110.3(3) . . . . ?
C20 C21 C25 C27 44.2(4) . . . . ?
C16 C21 C25 C27 -138.3(3) . . . . ?
C20 C21 C25 C26 -79.5(3) . . . . ?
C16 C21 C25 C26 97.9(3) . . . . ?
C34 B1 C28 C33 -25.0(3) . . . . ?
C40 B1 C28 C33 93.9(3) . . . . ?
C46 B1 C28 C33 -147.2(3) . . . . ?
C34 B1 C28 C29 163.0(2) . . . . ?
C40 B1 C28 C29 -78.0(3) . . . . ?
C46 B1 C28 C29 40.9(3) . . . . ?
C33 C28 C29 C30 -0.4(4) . . . . ?
B1 C28 C29 C30 172.1(3) . . . . ?
C28 C29 C30 C31 1.2(5) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C29 C28 C33 C32 -0.5(4) . . . . ?
B1 C28 C33 C32 -172.9(3) . . . . ?
C31 C32 C33 C28 0.6(5) . . . . ?
C40 B1 C34 C39 4.3(3) . . . . ?
C28 B1 C34 C39 121.7(3) . . . . ?
C46 B1 C34 C39 -117.1(3) . . . . ?
C40 B1 C34 C35 -174.4(2) . . . . ?
C28 B1 C34 C35 -56.9(3) . . . . ?
C46 B1 C34 C35 64.2(3) . . . . ?
C39 C34 C35 C36 0.3(4) . . . . ?
B1 C34 C35 C36 179.1(2) . . . . ?
C34 C35 C36 C37 -0.4(4) . . . . ?
C35 C36 C37 C38 -0.5(4) . . . . ?
C36 C37 C38 C39 1.3(5) . . . . ?
C37 C38 C39 C34 -1.3(4) . . . . ?
C35 C34 C39 C38 0.5(4) . . . . ?
B1 C34 C39 C38 -178.3(2) . . . . ?
C34 B1 C40 C45 101.4(3) . . . . ?
C28 B1 C40 C45 -17.3(3) . . . . ?
C46 B1 C40 C45 -136.2(3) . . . . ?
C34 B1 C40 C41 -76.5(3) . . . . ?
C28 B1 C40 C41 164.8(2) . . . . ?
C46 B1 C40 C41 45.9(3) . . . . ?
C45 C40 C41 C42 -2.0(4) . . . . ?
B1 C40 C41 C42 176.1(3) . . . . ?
C40 C41 C42 C43 1.1(5) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C42 C43 C44 C45 -1.7(6) . . . . ?
C43 C44 C45 C40 0.6(6) . . . . ?
C41 C40 C45 C44 1.2(5) . . . . ?
B1 C40 C45 C44 -176.9(3) . . . . ?
C34 B1 C46 C47 163.0(2) . . . . ?
C40 B1 C46 C47 41.5(3) . . . . ?
C28 B1 C46 C47 -76.0(3) . . . . ?
C34 B1 C46 C51 -20.2(3) . . . . ?
C40 B1 C46 C51 -141.7(2) . . . . ?
C28 B1 C46 C51 100.8(3) . . . . ?
C51 C46 C47 C48 -3.1(4) . . . . ?
B1 C46 C47 C48 174.0(2) . . . . ?
C46 C47 C48 C49 1.1(4) . . . . ?
C47 C48 C49 C50 1.8(4) . . . . ?
C48 C49 C50 C51 -2.7(5) . . . . ?
C49 C50 C51 C46 0.6(5) . . . . ?
C47 C46 C51 C50 2.2(4) . . . . ?
B1 C46 C51 C50 -174.7(2) . . . . ?
C4S O1S C1S C2S 22.8(9) . . . . ?
O1S C1S C2S C3S 1.6(9) . . . . ?
C1S C2S C3S C4S -21.9(9) . . . . ?
C1S O1S C4S C3S -38.0(10) . . . . ?
C2S C3S C4S O1S 35.9(9) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
C10 H10B O1S  0.99 2.54 3.506(5) 165.9 .
C11 H11A N5  0.99 2.65 3.340(4) 127.3 .
C15 H15B O2  0.99 2.60 3.378(4) 135.0 2_667
C15 H15B O3  0.99 2.64 3.513(4) 147.3 .
C4S H4SA O2  0.99 2.59 3.338(9) 132.5 .
 
_refine_diff_density_max    0.775
_refine_diff_density_min   -0.600
_refine_diff_density_rms    0.056



#===END

data_gilb367
_audit_creation_date              2017-12-19
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.03.02 svn.r3394 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number      '2016/6'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C29 H38 Fe N4 O2'
_chemical_formula_sum             'C29 H38 Fe N4 O2'
_chemical_formula_weight          530.48
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C29 H39 Fe N4 O2'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'

_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.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/n 1'
_space_group_name_Hall            '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                    12.7147(5)
_cell_length_b                    13.7514(5)
_cell_length_c                    16.3476(7)
_cell_angle_alpha                 90
_cell_angle_beta                  108.215(4)
_cell_angle_gamma                 90
_cell_volume                      2715.1(2)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     13829
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       28.2510
_cell_measurement_theta_min       2.4350
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.588
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.67550
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.38b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             green
_exptl_crystal_colour_primary     green
_exptl_crystal_density_diffrn     1.298
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        prism
_exptl_crystal_F_000              1128
_exptl_crystal_preparation        Loop
_exptl_crystal_size_max           0.4
_exptl_crystal_size_mid           0.31
_exptl_crystal_size_min           0.2
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0393
_diffrn_reflns_av_unetI/netI      0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_number             23324
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          27.102
_diffrn_reflns_theta_min          1.978
_diffrn_standards_number          0
_diffrn_standards_interval_count  0
_diffrn_standards_interval_time   0
_diffrn_standards_decay_%         0
_diffrn_ambient_temperature       100(2)
_diffrn_detector                  'Pilatus P200K HPC detector'
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -59.00  90.00   0.50    5.00    --    0.00   9.00 -72.00  298
  2  ω    -23.00  22.00   0.50    5.00    --    0.00  45.00-180.00   90
  3  ω    -90.00 -45.00   0.50    5.00    --    0.00 -10.00-108.00   90
;
_diffrn_measurement_device        'ROD XtaLABPRO'
_diffrn_measurement_device_type   'ROD XtaLABPRO'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       -0.0294792000
_diffrn_orient_matrix_UB_12       -0.0053058000
_diffrn_orient_matrix_UB_13       -0.0444255000
_diffrn_orient_matrix_UB_21       0.0292560000
_diffrn_orient_matrix_UB_22       0.0400835000
_diffrn_orient_matrix_UB_23       -0.0095582000
_diffrn_orient_matrix_UB_31       0.0415453000
_diffrn_orient_matrix_UB_32       -0.0320268000
_diffrn_orient_matrix_UB_33       -0.0045763000
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    '3.0 kW sealed X-ray tube'
_diffrn_source_type               'Fine-focus sealed X-ray Source (Mo)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 5060
_reflns_number_total              5963
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      27.04
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'CrysAlisPro 1.171.39.38b (Rigaku OD, 2017)'
_computing_data_collection        'CrysAlisPro 1.171.39.38b (Rigaku OD, 2017)'
_computing_data_reduction         'CrysAlisPro 1.171.39.38b (Rigaku OD, 2017)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.415
_refine_diff_density_min          -0.378
_refine_diff_density_rms          0.076
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.055
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      344
_refine_ls_number_reflns          5963
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0426
_refine_ls_R_factor_gt            0.0336
_refine_ls_restrained_S_all       1.055
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0535P)²+1.1561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0865
_refine_ls_wR_factor_ref          0.0946
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C15(H15A,H15B), C12(H12A,H12B), C13(H13A,
 H13B), C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C18(H18), C6(H6), C5(H5), C20(H20), C19(H19)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1AA,H1AB,H1AC), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C),
  C27(H27A,H27B,H27C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens    mixed
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Fe1 Fe 0.61361(2) 0.68779(2) 0.70368(2) 0.01205(8) Uani 1 1 d . . . . .
 O1 O 0.72655(10) 0.51276(9) 0.79130(8) 0.0253(3) Uani 1 1 d . . . . .
 O2 O 0.66235(11) 0.80538(9) 0.86118(8) 0.0252(3) Uani 1 1 d . . . . .
 N3 N 0.73692(11) 0.73656(9) 0.66870(8) 0.0146(3) Uani 1 1 d . . . . .
 N1 N 0.46336(10) 0.64056(9) 0.68275(8) 0.0130(2) Uani 1 1 d . . . . .
 N2 N 0.53840(11) 0.76142(9) 0.60881(8) 0.0136(2) Uani 1 1 d . . . . .
 N4 N 0.98665(11) 0.58050(10) 0.68955(9) 0.0184(3) Uani 1 1 d . . . . .
 C3 C 0.42424(12) 0.75902(11) 0.57864(10) 0.0139(3) Uani 1 1 d . . . . .
 C17 C 0.43749(12) 0.46417(11) 0.68677(10) 0.0148(3) Uani 1 1 d . . . . .
 C7 C 0.59669(13) 0.81913(10) 0.56937(10) 0.0150(3) Uani 1 1 d . . . . .
 C8 C 0.71367(13) 0.80305(11) 0.60702(10) 0.0155(3) Uani 1 1 d . . . . .
 C2 C 0.38296(13) 0.68635(10) 0.62282(10) 0.0136(3) Uani 1 1 d . . . . .
 C22 C 0.45971(13) 0.45205(11) 0.60109(10) 0.0167(3) Uani 1 1 d . . . . .
 H22 H 0.480027 0.517202 0.583391 0.020 Uiso 1 1 calc R . . . .
 C16 C 0.43688(12) 0.55612(11) 0.72499(10) 0.0136(3) Uani 1 1 d . . . . .
 C4 C 0.36656(14) 0.81863(11) 0.51027(10) 0.0170(3) Uani 1 1 d . . . . .
 H4 H 0.287908 0.818214 0.490298 0.020 Uiso 1 1 calc R . . . .
 C18 C 0.41673(13) 0.38235(11) 0.72985(11) 0.0182(3) Uani 1 1 d . . . . .
 H18 H 0.415727 0.319921 0.704733 0.022 Uiso 1 1 calc R . . . .
 C28 C 0.68098(13) 0.58027(11) 0.75537(10) 0.0170(3) Uani 1 1 d . . . . .
 C21 C 0.41548(12) 0.56563(11) 0.80409(10) 0.0157(3) Uani 1 1 d . . . . .
 C10 C 0.85275(13) 0.70425(12) 0.70669(10) 0.0169(3) Uani 1 1 d . . . . .
 H10A H 0.864929 0.681120 0.766292 0.020 Uiso 1 1 calc R . . . .
 H10B H 0.903626 0.759333 0.708707 0.020 Uiso 1 1 calc R . . . .
 C11 C 0.87647(13) 0.62188(12) 0.65190(10) 0.0188(3) Uani 1 1 d . . . . .
 H11A H 0.820477 0.570014 0.645532 0.023 Uiso 1 1 calc R . . . .
 H11B H 0.869544 0.647137 0.593734 0.023 Uiso 1 1 calc R . . . .
 C29 C 0.64182(13) 0.75819(11) 0.79967(10) 0.0169(3) Uani 1 1 d . . . . .
 C25 C 0.41026(13) 0.66424(12) 0.84491(10) 0.0182(3) Uani 1 1 d . . . . .
 H25 H 0.430007 0.715177 0.808562 0.022 Uiso 1 1 calc R . . . .
 C9 C 0.79875(14) 0.85524(12) 0.57683(11) 0.0207(3) Uani 1 1 d . . . . .
 H9A H 0.855133 0.883589 0.626447 0.031 Uiso 1 1 calc GR . . . .
 H9B H 0.762725 0.907029 0.536649 0.031 Uiso 1 1 calc GR . . . .
 H9C H 0.833806 0.809092 0.547723 0.031 Uiso 1 1 calc GR . . . .
 C6 C 0.54091(14) 0.87847(11) 0.50080(10) 0.0181(3) Uani 1 1 d . . . . .
 H6 H 0.581176 0.918693 0.473878 0.022 Uiso 1 1 calc R . . . .
 C5 C 0.42536(14) 0.87869(11) 0.47165(10) 0.0194(3) Uani 1 1 d . . . . .
 H5 H 0.386811 0.919922 0.425365 0.023 Uiso 1 1 calc R . . . .
 C1 C 0.26173(13) 0.66285(13) 0.60027(11) 0.0194(3) Uani 1 1 d . . . . .
 H1AA H 0.252625 0.599991 0.625491 0.029 Uiso 0.53(3) 1 calc GR . P A 1
 H1AB H 0.229030 0.659629 0.537519 0.029 Uiso 0.53(3) 1 calc GR . P A 1
 H1AC H 0.224530 0.713599 0.623091 0.029 Uiso 0.53(3) 1 calc GR . P A 1
 C20 C 0.39741(13) 0.48112(12) 0.84516(11) 0.0194(3) Uani 1 1 d . . . . .
 H20 H 0.384758 0.485974 0.899297 0.023 Uiso 1 1 calc R . . . .
 C15 C 1.01528(14) 0.51507(13) 0.62871(11) 0.0226(3) Uani 1 1 d . . . . .
 H15A H 1.036623 0.552413 0.584579 0.027 Uiso 1 1 calc R . . . .
 H15B H 0.952360 0.471935 0.599626 0.027 Uiso 1 1 calc R . . . .
 C23 C 0.55603(14) 0.38251(13) 0.60779(11) 0.0245(4) Uani 1 1 d . . . . .
 H23A H 0.620953 0.403153 0.655071 0.037 Uiso 1 1 calc GR . . . .
 H23B H 0.573844 0.383386 0.553643 0.037 Uiso 1 1 calc GR . . . .
 H23C H 0.534983 0.316462 0.618960 0.037 Uiso 1 1 calc GR . . . .
 C19 C 0.39757(13) 0.39026(12) 0.80840(11) 0.0203(3) Uani 1 1 d . . . . .
 H19 H 0.384572 0.333596 0.837058 0.024 Uiso 1 1 calc R . . . .
 C26 C 0.49321(15) 0.67081(14) 0.93576(11) 0.0250(4) Uani 1 1 d . . . . .
 H26A H 0.471857 0.625076 0.973749 0.038 Uiso 1 1 calc GR . . . .
 H26B H 0.493416 0.737106 0.957809 0.038 Uiso 1 1 calc GR . . . .
 H26C H 0.567421 0.654463 0.933837 0.038 Uiso 1 1 calc GR . . . .
 C27 C 0.29193(15) 0.68462(13) 0.84637(12) 0.0242(4) Uani 1 1 d . . . . .
 H27A H 0.240820 0.683653 0.787384 0.036 Uiso 1 1 calc GR . . . .
 H27B H 0.289413 0.748619 0.872054 0.036 Uiso 1 1 calc GR . . . .
 H27C H 0.270138 0.634558 0.880585 0.036 Uiso 1 1 calc GR . . . .
 C12 C 0.99400(16) 0.51841(14) 0.76450(12) 0.0278(4) Uani 1 1 d . . . . .
 H12A H 0.923901 0.482491 0.755966 0.033 Uiso 1 1 calc R . . . .
 H12B H 1.009378 0.558104 0.817468 0.033 Uiso 1 1 calc R . . . .
 C13 C 1.08940(15) 0.44778(14) 0.77118(12) 0.0279(4) Uani 1 1 d . . . . .
 H13A H 1.155546 0.465882 0.819634 0.033 Uiso 1 1 calc R . . . .
 H13B H 1.067788 0.380432 0.780157 0.033 Uiso 1 1 calc R . . . .
 C24 C 0.35576(15) 0.41703(14) 0.53125(12) 0.0269(4) Uani 1 1 d . . . . .
 H24A H 0.333197 0.353743 0.547719 0.040 Uiso 1 1 calc GR . . . .
 H24B H 0.371569 0.410716 0.476532 0.040 Uiso 1 1 calc GR . . . .
 H24C H 0.295899 0.464180 0.524733 0.040 Uiso 1 1 calc GR . . . .
 C14 C 1.11294(16) 0.45665(14) 0.68522(13) 0.0295(4) Uani 1 1 d . . . . .
 H14A H 1.183634 0.491157 0.692569 0.035 Uiso 1 1 calc R . . . .
 H14B H 1.116490 0.391732 0.660036 0.035 Uiso 1 1 calc R . . . .
 H1BD H 0.244(4) 0.663(4) 0.652(3) 0.020(12) Uiso 0.47(3) 1 d . . P A 2
 H1BE H 0.217(4) 0.706(4) 0.558(4) 0.028(13) Uiso 0.47(3) 1 d . . P A 2
 H1BF H 0.242(5) 0.606(5) 0.575(5) 0.06(2) Uiso 0.47(3) 1 d . . P A 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
 Fe1 N3 1.9481(13) . ?
 Fe1 N1 1.9442(13) . ?
 Fe1 N2 1.8487(13) . ?
 Fe1 C28 1.7836(16) . ?
 Fe1 C29 1.7823(16) . ?
 O1 C28 1.153(2) . ?
 O2 C29 1.156(2) . ?
 N3 C8 1.324(2) . ?
 N3 C10 1.477(2) . ?
 N1 C2 1.3325(19) . ?
 N1 C16 1.4436(19) . ?
 N2 C3 1.380(2) . ?
 N2 C7 1.376(2) . ?
 N4 C11 1.458(2) . ?
 N4 C15 1.469(2) . ?
 N4 C12 1.472(2) . ?
 C3 C2 1.426(2) . ?
 C3 C4 1.395(2) . ?
 C17 C22 1.522(2) . ?
 C17 C16 1.411(2) . ?
 C17 C18 1.396(2) . ?
 C7 C8 1.438(2) . ?
 C7 C6 1.389(2) . ?
 C8 C9 1.504(2) . ?
 C2 C1 1.504(2) . ?
 C22 H22 1.0000 . ?
 C22 C23 1.531(2) . ?
 C22 C24 1.529(2) . ?
 C16 C21 1.408(2) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.391(2) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.384(2) . ?
 C21 C25 1.522(2) . ?
 C21 C20 1.397(2) . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C10 C11 1.531(2) . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C25 H25 1.0000 . ?
 C25 C26 1.532(2) . ?
 C25 C27 1.538(2) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C6 H6 0.9500 . ?
 C6 C5 1.396(2) . ?
 C5 H5 0.9500 . ?
 C1 H1AA 0.9800 . ?
 C1 H1AB 0.9800 . ?
 C1 H1AC 0.9800 . ?
 C1 H1BD 0.94(5) . ?
 C1 H1BE 0.96(5) . ?
 C1 H1BF 0.89(7) . ?
 C20 H20 0.9500 . ?
 C20 C19 1.387(2) . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 C14 1.524(2) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C19 H19 0.9500 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 C13 1.531(2) . ?
 C13 H13A 0.9900 . ?
 C13 H13B 0.9900 . ?
 C13 C14 1.530(3) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C14 H14A 0.9900 . ?
 C14 H14B 0.9900 . ?

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 Fe1 N3 154.16(5) . . ?
 N2 Fe1 N3 79.51(6) . . ?
 N2 Fe1 N1 79.23(5) . . ?
 C28 Fe1 N3 96.49(6) . . ?
 C28 Fe1 N1 96.11(6) . . ?
 C28 Fe1 N2 153.81(7) . . ?
 C29 Fe1 N3 96.46(6) . . ?
 C29 Fe1 N1 104.63(6) . . ?
 C29 Fe1 N2 110.49(6) . . ?
 C29 Fe1 C28 95.65(7) . . ?
 C8 N3 Fe1 116.91(11) . . ?
 C8 N3 C10 118.94(13) . . ?
 C10 N3 Fe1 124.15(10) . . ?
 C2 N1 Fe1 117.22(10) . . ?
 C2 N1 C16 119.46(12) . . ?
 C16 N1 Fe1 123.22(10) . . ?
 C3 N2 Fe1 119.82(10) . . ?
 C7 N2 Fe1 119.73(11) . . ?
 C7 N2 C3 120.45(13) . . ?
 C11 N4 C15 111.22(13) . . ?
 C11 N4 C12 112.36(13) . . ?
 C15 N4 C12 104.10(13) . . ?
 N2 C3 C2 110.39(13) . . ?
 N2 C3 C4 120.21(14) . . ?
 C4 C3 C2 129.27(14) . . ?
 C16 C17 C22 122.26(13) . . ?
 C18 C17 C22 119.66(14) . . ?
 C18 C17 C16 118.08(14) . . ?
 N2 C7 C8 110.31(13) . . ?
 N2 C7 C6 120.22(15) . . ?
 C6 C7 C8 129.41(15) . . ?
 N3 C8 C7 112.77(13) . . ?
 N3 C8 C9 124.54(15) . . ?
 C7 C8 C9 122.67(14) . . ?
 N1 C2 C3 112.61(13) . . ?
 N1 C2 C1 124.80(14) . . ?
 C3 C2 C1 122.55(14) . . ?
 C17 C22 H22 107.9 . . ?
 C17 C22 C23 112.16(13) . . ?
 C17 C22 C24 110.85(13) . . ?
 C23 C22 H22 107.9 . . ?
 C24 C22 H22 107.9 . . ?
 C24 C22 C23 110.01(14) . . ?
 C17 C16 N1 118.32(13) . . ?
 C21 C16 N1 120.36(13) . . ?
 C21 C16 C17 121.27(14) . . ?
 C3 C4 H4 120.3 . . ?
 C5 C4 C3 119.33(15) . . ?
 C5 C4 H4 120.3 . . ?
 C17 C18 H18 119.3 . . ?
 C19 C18 C17 121.38(15) . . ?
 C19 C18 H18 119.3 . . ?
 O1 C28 Fe1 177.55(15) . . ?
 C16 C21 C25 122.19(14) . . ?
 C20 C21 C16 118.18(14) . . ?
 C20 C21 C25 119.62(14) . . ?
 N3 C10 H10A 109.8 . . ?
 N3 C10 H10B 109.8 . . ?
 N3 C10 C11 109.24(12) . . ?
 H10A C10 H10B 108.3 . . ?
 C11 C10 H10A 109.8 . . ?
 C11 C10 H10B 109.8 . . ?
 N4 C11 C10 112.37(13) . . ?
 N4 C11 H11A 109.1 . . ?
 N4 C11 H11B 109.1 . . ?
 C10 C11 H11A 109.1 . . ?
 C10 C11 H11B 109.1 . . ?
 H11A C11 H11B 107.9 . . ?
 O2 C29 Fe1 178.01(14) . . ?
 C21 C25 H25 108.1 . . ?
 C21 C25 C26 111.50(14) . . ?
 C21 C25 C27 110.25(13) . . ?
 C26 C25 H25 108.1 . . ?
 C26 C25 C27 110.77(13) . . ?
 C27 C25 H25 108.1 . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C7 C6 H6 120.2 . . ?
 C7 C6 C5 119.62(14) . . ?
 C5 C6 H6 120.2 . . ?
 C4 C5 C6 120.11(15) . . ?
 C4 C5 H5 119.9 . . ?
 C6 C5 H5 119.9 . . ?
 C2 C1 H1AA 109.5 . . ?
 C2 C1 H1AB 109.5 . . ?
 C2 C1 H1AC 109.5 . . ?
 C2 C1 H1BD 107(3) . . ?
 C2 C1 H1BE 112(3) . . ?
 C2 C1 H1BF 115(4) . . ?
 H1AA C1 H1AB 109.5 . . ?
 H1AA C1 H1AC 109.5 . . ?
 H1AB C1 H1AC 109.5 . . ?
 H1BD C1 H1BE 113(4) . . ?
 H1BD C1 H1BF 108(5) . . ?
 H1BE C1 H1BF 101(5) . . ?
 C21 C20 H20 119.4 . . ?
 C19 C20 C21 121.24(15) . . ?
 C19 C20 H20 119.4 . . ?
 N4 C15 H15A 111.0 . . ?
 N4 C15 H15B 111.0 . . ?
 N4 C15 C14 103.87(14) . . ?
 H15A C15 H15B 109.0 . . ?
 C14 C15 H15A 111.0 . . ?
 C14 C15 H15B 111.0 . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C18 C19 C20 119.83(15) . . ?
 C18 C19 H19 120.1 . . ?
 C20 C19 H19 120.1 . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C25 C27 H27A 109.5 . . ?
 C25 C27 H27B 109.5 . . ?
 C25 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 N4 C12 H12A 110.6 . . ?
 N4 C12 H12B 110.6 . . ?
 N4 C12 C13 105.67(14) . . ?
 H12A C12 H12B 108.7 . . ?
 C13 C12 H12A 110.6 . . ?
 C13 C12 H12B 110.6 . . ?
 C12 C13 H13A 110.7 . . ?
 C12 C13 H13B 110.7 . . ?
 H13A C13 H13B 108.8 . . ?
 C14 C13 C12 105.19(14) . . ?
 C14 C13 H13A 110.7 . . ?
 C14 C13 H13B 110.7 . . ?
 C22 C24 H24A 109.5 . . ?
 C22 C24 H24B 109.5 . . ?
 C22 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C15 C14 C13 104.03(14) . . ?
 C15 C14 H14A 110.9 . . ?
 C15 C14 H14B 110.9 . . ?
 C13 C14 H14A 110.9 . . ?
 C13 C14 H14B 110.9 . . ?
 H14A C14 H14B 109.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.391
_oxdiff_exptl_absorpt_empirical_full_min 0.741

#===END

data_Gilb382
_audit_creation_date              2018-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C27 H38 Fe N5 O2, C24 H20 B'
_chemical_formula_sum             'C51 H58 B Fe N5 O2'
_chemical_formula_weight          839.68
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C H Fe N O B'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'

_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.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    9.14310(10)
_cell_length_b                    12.8888(2)
_cell_length_c                    19.5058(3)
_cell_angle_alpha                 91.1090(10)
_cell_angle_beta                  97.2010(10)
_cell_angle_gamma                 101.1230(10)
_cell_volume                      2235.43(6)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     23648
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       28.2590
_cell_measurement_theta_min       3.3460
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.383
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.83223
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.4a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'blue'
_exptl_crystal_density_diffrn     1.247
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        'chunk'
_exptl_crystal_F_000              892
_exptl_crystal_size_max           0.29
_exptl_crystal_size_mid           0.27
_exptl_crystal_size_min           0.20
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0219
_diffrn_reflns_av_unetI/netI      0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_number             34528
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          26.372
_diffrn_reflns_theta_min          3.102
_diffrn_standards_number          0
_diffrn_standards_interval_count  0
_diffrn_standards_interval_time   0
_diffrn_standards_decay_%         0
_diffrn_ambient_temperature       100(2)
_diffrn_detector                  'Pilatus P200K HPC detector'
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -59.00  90.00   0.50    5.00    --    0.00   9.00 108.00  298
  2  ω    -90.00  34.00   0.50    5.00    --    0.00 -82.00 144.00  248
  3  ω    -60.00  17.00   0.50    5.00    --    0.00 -46.00 -36.00  154
  4  ω    -59.00  40.50   0.50    5.00    --    0.00   9.00-144.00  199
;
_diffrn_measurement_device        'ROD XtaLABPRO'
_diffrn_measurement_device_type   'ROD XtaLABPRO with fine-focus sealed tube'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       -0.0616038000
_diffrn_orient_matrix_UB_12       -0.0103555000
_diffrn_orient_matrix_UB_13       0.0193124000
_diffrn_orient_matrix_UB_21       0.0239617000
_diffrn_orient_matrix_UB_22       -0.0461527000
_diffrn_orient_matrix_UB_23       0.0124214000
_diffrn_orient_matrix_UB_31       0.0446311000
_diffrn_orient_matrix_UB_32       0.0302428000
_diffrn_orient_matrix_UB_33       0.0286156000
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'fine-focus sealed X-ray tube'
_diffrn_source_type               '3.0 kW Mo X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 8300
_reflns_number_total              9128
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'CrysAlisPro 1.171.40.4a (Rigaku OD, 2018)'
_computing_data_collection        'CrysAlisPro 1.171.40.4a (Rigaku OD, 2018)'
_computing_data_reduction         'CrysAlisPro 1.171.40.4a (Rigaku OD, 2018)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.362
_refine_diff_density_min          -0.325
_refine_diff_density_rms          0.042
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.045
_refine_ls_hydrogen_treatment     refall
_refine_ls_matrix_type            full
_refine_ls_number_parameters      773
_refine_ls_number_reflns          9128
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0318
_refine_ls_R_factor_gt            0.0284
_refine_ls_restrained_S_all       1.045
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0381P)²+0.9957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0739
_refine_ls_wR_factor_ref          0.0759
_refine_special_details           ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens    difmap
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Fe1 Fe 0.40173(2) 0.72810(2) 0.73940(2) 0.01201(6) Uani 1 1 d . . . . .
 O2 O 0.32388(10) 0.40364(7) 0.85902(5) 0.02017(19) Uani 1 1 d . . . . .
 O1 O 0.17499(11) 0.84002(8) 0.69846(5) 0.0242(2) Uani 1 1 d . . . . .
 N2 N 0.55686(11) 0.81584(8) 0.70554(5) 0.0140(2) Uani 1 1 d . . . . .
 N3 N 0.39062(11) 0.66144(8) 0.65101(5) 0.0150(2) Uani 1 1 d . . . . .
 N1 N 0.51967(11) 0.80100(8) 0.82849(5) 0.0127(2) Uani 1 1 d . . . . .
 N4 N 0.31735(11) 0.57340(8) 0.76282(5) 0.0136(2) Uani 1 1 d . . . . .
 N5 N 0.25016(12) 0.78446(8) 0.72671(5) 0.0156(2) Uani 1 1 d . . . . .
 C7 C 0.57345(14) 0.80364(10) 0.63696(6) 0.0162(2) Uani 1 1 d . . . . .
 C2 C 0.62611(13) 0.88155(9) 0.81873(6) 0.0141(2) Uani 1 1 d . . . . .
 C8 C 0.47258(14) 0.70997(10) 0.60616(6) 0.0165(2) Uani 1 1 d . . . . .
 C21 C 0.35984(14) 0.83411(10) 0.91592(6) 0.0154(2) Uani 1 1 d . . . . .
 C3 C 0.65614(13) 0.89000(9) 0.74779(6) 0.0143(2) Uani 1 1 d . . . . .
 C10 C 0.28734(14) 0.55947(10) 0.63511(6) 0.0175(2) Uani 1 1 d . . . . .
 H10A H 0.3459(18) 0.5070(13) 0.6239(8) 0.023(4) Uiso 1 1 d . . . . .
 H10B H 0.2144(19) 0.5645(13) 0.5952(9) 0.025(4) Uiso 1 1 d . . . . .
 C47 C 0.82622(13) 0.48764(10) 0.75575(7) 0.0167(2) Uani 1 1 d . . . . .
 H47 H 0.8396(17) 0.4452(12) 0.7943(8) 0.017(4) Uiso 1 1 d . . . . .
 C16 C 0.47677(13) 0.78657(9) 0.89726(6) 0.0134(2) Uani 1 1 d . . . . .
 C32 C 1.07902(14) 0.18286(10) 0.77690(7) 0.0164(2) Uani 1 1 d . . . . .
 H32 H 1.1721(19) 0.1624(13) 0.7685(8) 0.022(4) Uiso 1 1 d . . . . .
 C28 C 0.85878(13) 0.25783(9) 0.73323(6) 0.0142(2) Uani 1 1 d . . . . .
 C17 C 0.54791(13) 0.72274(10) 0.94294(6) 0.0147(2) Uani 1 1 d . . . . .
 C14 C 0.19344(14) 0.44970(10) 0.84576(7) 0.0179(3) Uani 1 1 d . . . . .
 H14A H 0.1488(17) 0.4488(12) 0.8889(8) 0.020(4) Uiso 1 1 d . . . . .
 H14B H 0.1231(17) 0.4071(12) 0.8110(8) 0.015(4) Uiso 1 1 d . . . . .
 C33 C 0.99227(13) 0.22359(9) 0.72370(6) 0.0142(2) Uani 1 1 d . . . . .
 H33 H 1.0238(16) 0.2267(11) 0.6797(8) 0.010(3) Uiso 1 1 d . . . . .
 C25 C 0.29527(14) 0.91493(10) 0.87191(7) 0.0171(2) Uani 1 1 d . . . . .
 H25 H 0.3363(16) 0.9195(11) 0.8294(8) 0.011(3) Uiso 1 1 d . . . . .
 C4 C 0.77022(14) 0.95883(10) 0.72169(7) 0.0178(2) Uani 1 1 d . . . . .
 H4 H 0.8385(19) 1.0085(14) 0.7507(9) 0.024(4) Uiso 1 1 d . . . . .
 C40 C 0.58124(14) 0.25580(10) 0.66524(6) 0.0166(2) Uani 1 1 d . . . . .
 C11 C 0.20995(14) 0.53227(10) 0.69903(6) 0.0161(2) Uani 1 1 d . . . . .
 H11A H 0.1266(17) 0.5674(12) 0.6995(8) 0.015(3) Uiso 1 1 d . . . . .
 H11B H 0.1743(17) 0.4568(13) 0.6985(8) 0.015(4) Uiso 1 1 d . . . . .
 C12 C 0.44358(14) 0.51389(10) 0.77365(7) 0.0157(2) Uani 1 1 d . . . . .
 H12A H 0.5175(17) 0.5525(12) 0.8089(8) 0.015(4) Uiso 1 1 d . . . . .
 H12B H 0.4896(17) 0.5119(12) 0.7313(8) 0.016(4) Uiso 1 1 d . . . . .
 C46 C 0.78523(13) 0.43984(10) 0.68891(6) 0.0150(2) Uani 1 1 d . . . . .
 C5 C 0.78340(15) 0.95037(11) 0.65124(7) 0.0212(3) Uani 1 1 d . . . . .
 H5 H 0.8605(18) 0.9964(13) 0.6333(8) 0.021(4) Uiso 1 1 d . . . . .
 C15 C 0.23739(14) 0.56365(10) 0.82540(6) 0.0156(2) Uani 1 1 d . . . . .
 H15A H 0.1518(18) 0.5941(12) 0.8158(8) 0.016(4) Uiso 1 1 d . . . . .
 H15B H 0.3049(17) 0.6035(12) 0.8624(8) 0.013(3) Uiso 1 1 d . . . . .
 C18 C 0.49541(15) 0.70338(10) 1.00651(7) 0.0187(3) Uani 1 1 d . . . . .
 H18 H 0.5431(18) 0.6616(13) 1.0381(8) 0.021(4) Uiso 1 1 d . . . . .
 C19 C 0.37459(16) 0.74431(11) 1.02399(7) 0.0220(3) Uani 1 1 d . . . . .
 H19 H 0.3378(19) 0.7287(13) 1.0665(9) 0.028(4) Uiso 1 1 d . . . . .
 C6 C 0.68592(15) 0.87234(11) 0.60891(7) 0.0201(3) Uani 1 1 d . . . . .
 H6 H 0.6946(19) 0.8656(14) 0.5619(9) 0.027(4) Uiso 1 1 d . . . . .
 C35 C 0.93226(14) 0.35647(11) 0.56936(7) 0.0182(3) Uani 1 1 d . . . . .
 H35 H 0.9745(17) 0.4224(13) 0.5929(8) 0.015(4) Uiso 1 1 d . . . . .
 C45 C 0.46891(14) 0.30512(11) 0.63279(6) 0.0184(3) Uani 1 1 d . . . . .
 H45 H 0.4970(18) 0.3770(14) 0.6188(8) 0.022(4) Uiso 1 1 d . . . . .
 C29 C 0.81787(14) 0.24761(10) 0.80032(7) 0.0169(2) Uani 1 1 d . . . . .
 H29 H 0.7256(19) 0.2650(13) 0.8084(8) 0.022(4) Uiso 1 1 d . . . . .
 C1 C 0.70944(15) 0.96184(11) 0.87352(7) 0.0200(3) Uani 1 1 d . . . . .
 H1A H 0.688(2) 1.0285(16) 0.8624(10) 0.036(5) Uiso 1 1 d . . . . .
 H1B H 0.819(2) 0.9697(14) 0.8730(9) 0.033(5) Uiso 1 1 d . . . . .
 H1C H 0.6816(19) 0.9442(13) 0.9197(9) 0.026(4) Uiso 1 1 d . . . . .
 C30 C 0.90556(15) 0.21060(10) 0.85447(7) 0.0181(2) Uani 1 1 d . . . . .
 H30 H 0.8773(18) 0.2078(13) 0.9006(9) 0.022(4) Uiso 1 1 d . . . . .
 C22 C 0.68272(14) 0.67766(10) 0.92664(6) 0.0165(2) Uani 1 1 d . . . . .
 H22 H 0.6899(17) 0.6849(12) 0.8784(8) 0.018(4) Uiso 1 1 d . . . . .
 C24 C 0.66798(16) 0.56028(11) 0.94298(7) 0.0206(3) Uani 1 1 d . . . . .
 H24A H 0.6778(19) 0.5513(13) 0.9919(9) 0.025(4) Uiso 1 1 d . . . . .
 H24B H 0.749(2) 0.5312(14) 0.9253(9) 0.030(4) Uiso 1 1 d . . . . .
 H24C H 0.573(2) 0.5185(14) 0.9223(9) 0.026(4) Uiso 1 1 d . . . . .
 C31 C 1.03668(15) 0.17721(10) 0.84268(7) 0.0178(2) Uani 1 1 d . . . . .
 H31 H 1.0967(17) 0.1512(12) 0.8801(8) 0.019(4) Uiso 1 1 d . . . . .
 C49 C 0.83490(14) 0.66445(11) 0.71502(8) 0.0209(3) Uani 1 1 d . . . . .
 H49 H 0.8539(19) 0.7386(14) 0.7224(9) 0.026(4) Uiso 1 1 d . . . . .
 C48 C 0.84979(14) 0.59695(11) 0.76890(7) 0.0193(3) Uani 1 1 d . . . . .
 H48 H 0.8791(19) 0.6239(13) 0.8147(9) 0.026(4) Uiso 1 1 d . . . . .
 C34 C 0.81908(14) 0.28669(10) 0.59718(6) 0.0159(2) Uani 1 1 d . . . . .
 C51 C 0.76655(14) 0.51124(10) 0.63606(7) 0.0180(3) Uani 1 1 d . . . . .
 H51 H 0.7395(17) 0.4837(12) 0.5896(8) 0.019(4) Uiso 1 1 d . . . . .
 C20 C 0.30928(15) 0.80988(11) 0.97937(7) 0.0203(3) Uani 1 1 d . . . . .
 H20 H 0.2279(19) 0.8410(13) 0.9927(8) 0.023(4) Uiso 1 1 d . . . . .
 C36 C 0.98325(15) 0.33451(12) 0.50708(7) 0.0234(3) Uani 1 1 d . . . . .
 H36 H 1.063(2) 0.3844(14) 0.4916(9) 0.032(5) Uiso 1 1 d . . . . .
 C50 C 0.79230(15) 0.62050(11) 0.64822(7) 0.0209(3) Uani 1 1 d . . . . .
 H50 H 0.7831(18) 0.6660(13) 0.6101(9) 0.024(4) Uiso 1 1 d . . . . .
 C13 C 0.39396(15) 0.40227(10) 0.79759(7) 0.0191(3) Uani 1 1 d . . . . .
 H13A H 0.3266(18) 0.3582(13) 0.7624(8) 0.021(4) Uiso 1 1 d . . . . .
 H13B H 0.4817(19) 0.3703(13) 0.8092(8) 0.025(4) Uiso 1 1 d . . . . .
 C39 C 0.76290(16) 0.19094(11) 0.55867(7) 0.0221(3) Uani 1 1 d . . . . .
 H39 H 0.6844(19) 0.1415(14) 0.5732(9) 0.025(4) Uiso 1 1 d . . . . .
 C9 C 0.46842(17) 0.66727(12) 0.53416(7) 0.0224(3) Uani 1 1 d . . . . .
 H9A H 0.500(2) 0.6024(16) 0.5348(10) 0.037(5) Uiso 1 1 d . . . . .
 H9B H 0.529(2) 0.7148(16) 0.5074(10) 0.037(5) Uiso 1 1 d . . . . .
 H9C H 0.369(2) 0.6548(15) 0.5108(10) 0.035(5) Uiso 1 1 d . . . . .
 C27 C 0.12342(15) 0.88660(12) 0.85614(8) 0.0236(3) Uani 1 1 d . . . . .
 H27A H 0.0904(19) 0.8169(15) 0.8368(9) 0.028(4) Uiso 1 1 d . . . . .
 H27B H 0.0866(19) 0.9355(14) 0.8227(9) 0.028(4) Uiso 1 1 d . . . . .
 H27C H 0.0783(19) 0.8911(14) 0.8987(9) 0.028(4) Uiso 1 1 d . . . . .
 C44 C 0.31944(15) 0.25314(13) 0.61654(7) 0.0245(3) Uani 1 1 d . . . . .
 H44 H 0.247(2) 0.2908(14) 0.5944(9) 0.034(5) Uiso 1 1 d . . . . .
 C43 C 0.27645(16) 0.14830(13) 0.63272(8) 0.0293(3) Uani 1 1 d . . . . .
 H43 H 0.174(2) 0.1116(16) 0.6196(10) 0.041(5) Uiso 1 1 d . . . . .
 C26 C 0.34506(17) 1.02586(11) 0.90780(8) 0.0256(3) Uani 1 1 d . . . . .
 H26A H 0.294(2) 1.0284(15) 0.9488(10) 0.035(5) Uiso 1 1 d . . . . .
 H26B H 0.318(2) 1.0813(14) 0.8753(9) 0.031(4) Uiso 1 1 d . . . . .
 H26C H 0.455(2) 1.0441(15) 0.9226(9) 0.034(5) Uiso 1 1 d . . . . .
 C41 C 0.53165(16) 0.15126(11) 0.68319(8) 0.0269(3) Uani 1 1 d . . . . .
 H41 H 0.602(2) 0.1142(15) 0.7072(9) 0.035(5) Uiso 1 1 d . . . . .
 C38 C 0.81336(18) 0.16733(13) 0.49670(8) 0.0286(3) Uani 1 1 d . . . . .
 H38 H 0.772(2) 0.1023(15) 0.4735(10) 0.034(5) Uiso 1 1 d . . . . .
 C37 C 0.92362(17) 0.23939(13) 0.47035(7) 0.0282(3) Uani 1 1 d . . . . .
 H37 H 0.957(2) 0.2239(14) 0.4292(10) 0.033(5) Uiso 1 1 d . . . . .
 C23 C 0.82851(16) 0.74028(12) 0.96745(8) 0.0260(3) Uani 1 1 d . . . . .
 H23A H 0.843(2) 0.8154(16) 0.9601(9) 0.035(5) Uiso 1 1 d . . . . .
 H23B H 0.914(2) 0.7113(15) 0.9545(9) 0.035(5) Uiso 1 1 d . . . . .
 H23C H 0.825(2) 0.7339(15) 1.0177(10) 0.038(5) Uiso 1 1 d . . . . .
 C42 C 0.38282(17) 0.09783(13) 0.66705(9) 0.0329(3) Uani 1 1 d . . . . .
 H42 H 0.359(2) 0.0285(17) 0.6800(10) 0.042(5) Uiso 1 1 d . . . . .
 B1 B 0.76104(15) 0.31080(11) 0.67197(7) 0.0141(3) Uani 1 1 d . . . . .


_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
 Fe1 N2 1.8363(10) . ?
 Fe1 N3 1.8937(10) . ?
 Fe1 N1 2.0351(10) . ?
 Fe1 N4 2.0760(10) . ?
 Fe1 N5 1.6789(11) . ?
 O2 C14 1.4295(15) . ?
 O2 C13 1.4293(16) . ?
 O1 N5 1.1828(14) . ?
 N2 C7 1.3745(16) . ?
 N2 C3 1.3654(16) . ?
 N3 C8 1.3125(16) . ?
 N3 C10 1.4654(16) . ?
 N1 C2 1.3136(16) . ?
 N1 C16 1.4495(15) . ?
 N4 C11 1.5036(15) . ?
 N4 C12 1.5005(15) . ?
 N4 C15 1.4948(15) . ?
 C7 C8 1.4396(19) . ?
 C7 C6 1.3962(18) . ?
 C2 C3 1.4462(17) . ?
 C2 C1 1.4974(18) . ?
 C8 C9 1.4918(17) . ?
 C21 C16 1.4117(17) . ?
 C21 C25 1.5216(17) . ?
 C21 C20 1.3948(18) . ?
 C3 C4 1.3885(18) . ?
 C10 H10A 0.977(17) . ?
 C10 H10B 0.971(17) . ?
 C10 C11 1.5233(18) . ?
 C47 H47 0.947(16) . ?
 C47 C46 1.4061(18) . ?
 C47 C48 1.3971(18) . ?
 C16 C17 1.4084(17) . ?
 C32 H32 0.970(17) . ?
 C32 C33 1.3989(17) . ?
 C32 C31 1.3853(18) . ?
 C28 C33 1.4073(17) . ?
 C28 C29 1.4071(17) . ?
 C28 B1 1.6407(17) . ?
 C17 C18 1.3946(17) . ?
 C17 C22 1.5249(17) . ?
 C14 H14A 0.979(16) . ?
 C14 H14B 0.957(16) . ?
 C14 C15 1.5202(17) . ?
 C33 H33 0.939(15) . ?
 C25 H25 0.950(15) . ?
 C25 C27 1.5330(18) . ?
 C25 C26 1.5401(18) . ?
 C4 H4 0.930(18) . ?
 C4 C5 1.3984(19) . ?
 C40 C45 1.4015(18) . ?
 C40 C41 1.4021(19) . ?
 C40 B1 1.6477(18) . ?
 C11 H11A 0.960(15) . ?
 C11 H11B 0.964(16) . ?
 C12 H12A 0.957(16) . ?
 C12 H12B 0.975(16) . ?
 C12 C13 1.5234(18) . ?
 C46 C51 1.4114(17) . ?
 C46 B1 1.6561(18) . ?
 C5 H5 0.938(17) . ?
 C5 C6 1.387(2) . ?
 C15 H15A 0.942(16) . ?
 C15 H15B 0.958(15) . ?
 C18 H18 0.947(17) . ?
 C18 C19 1.3882(19) . ?
 C19 H19 0.945(18) . ?
 C19 C20 1.3859(19) . ?
 C6 H6 0.933(18) . ?
 C35 H35 0.946(16) . ?
 C35 C34 1.4052(18) . ?
 C35 C36 1.3975(18) . ?
 C45 H45 0.966(17) . ?
 C45 C44 1.3953(19) . ?
 C29 H29 0.944(17) . ?
 C29 C30 1.3932(18) . ?
 C1 H1A 0.94(2) . ?
 C1 H1B 0.988(19) . ?
 C1 H1C 0.985(17) . ?
 C30 H30 0.966(16) . ?
 C30 C31 1.3926(18) . ?
 C22 H22 0.957(16) . ?
 C22 C24 1.5360(18) . ?
 C22 C23 1.5349(18) . ?
 C24 H24A 0.958(17) . ?
 C24 H24B 0.987(18) . ?
 C24 H24C 0.966(18) . ?
 C31 H31 0.962(16) . ?
 C49 H49 0.943(18) . ?
 C49 C48 1.388(2) . ?
 C49 C50 1.389(2) . ?
 C48 H48 0.939(18) . ?
 C34 C39 1.4049(19) . ?
 C34 B1 1.6573(18) . ?
 C51 H51 0.951(16) . ?
 C51 C50 1.3928(19) . ?
 C20 H20 0.971(17) . ?
 C36 H36 0.961(19) . ?
 C36 C37 1.387(2) . ?
 C50 H50 0.961(17) . ?
 C13 H13A 0.958(17) . ?
 C13 H13B 0.975(17) . ?
 C39 H39 0.940(18) . ?
 C39 C38 1.395(2) . ?
 C9 H9A 0.94(2) . ?
 C9 H9B 0.95(2) . ?
 C9 H9C 0.95(2) . ?
 C27 H27A 0.946(19) . ?
 C27 H27B 0.990(18) . ?
 C27 H27C 0.977(18) . ?
 C44 H44 0.957(19) . ?
 C44 C43 1.387(2) . ?
 C43 H43 0.96(2) . ?
 C43 C42 1.384(2) . ?
 C26 H26A 0.978(19) . ?
 C26 H26B 1.009(18) . ?
 C26 H26C 0.990(19) . ?
 C41 H41 0.953(19) . ?
 C41 C42 1.396(2) . ?
 C38 H38 0.933(19) . ?
 C38 C37 1.389(2) . ?
 C37 H37 0.927(19) . ?
 C23 H23A 0.97(2) . ?
 C23 H23B 0.989(19) . ?
 C23 H23C 0.99(2) . ?
 C42 H42 0.93(2) . ?

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
 N2 Fe1 N3 79.97(5) . . ?
 N2 Fe1 N1 79.11(4) . . ?
 N2 Fe1 N4 144.87(4) . . ?
 N3 Fe1 N1 151.92(4) . . ?
 N3 Fe1 N4 80.97(4) . . ?
 N1 Fe1 N4 106.38(4) . . ?
 N5 Fe1 N2 107.62(5) . . ?
 N5 Fe1 N3 100.04(5) . . ?
 N5 Fe1 N1 104.00(4) . . ?
 N5 Fe1 N4 104.59(5) . . ?
 C13 O2 C14 109.64(9) . . ?
 C7 N2 Fe1 118.61(9) . . ?
 C3 N2 Fe1 120.89(8) . . ?
 C3 N2 C7 120.48(11) . . ?
 C8 N3 Fe1 118.57(9) . . ?
 C8 N3 C10 122.99(11) . . ?
 C10 N3 Fe1 118.42(8) . . ?
 C2 N1 Fe1 113.92(8) . . ?
 C2 N1 C16 118.80(10) . . ?
 C16 N1 Fe1 125.88(8) . . ?
 C11 N4 Fe1 102.62(7) . . ?
 C12 N4 Fe1 109.40(7) . . ?
 C12 N4 C11 111.51(9) . . ?
 C15 N4 Fe1 114.37(7) . . ?
 C15 N4 C11 110.50(9) . . ?
 C15 N4 C12 108.41(9) . . ?
 O1 N5 Fe1 154.41(10) . . ?
 N2 C7 C8 110.24(11) . . ?
 N2 C7 C6 119.94(12) . . ?
 C6 C7 C8 129.56(12) . . ?
 N1 C2 C3 113.97(11) . . ?
 N1 C2 C1 125.27(11) . . ?
 C3 C2 C1 120.74(11) . . ?
 N3 C8 C7 111.51(11) . . ?
 N3 C8 C9 123.32(12) . . ?
 C7 C8 C9 125.00(12) . . ?
 C16 C21 C25 122.57(11) . . ?
 C20 C21 C16 117.79(11) . . ?
 C20 C21 C25 119.53(11) . . ?
 N2 C3 C2 110.88(10) . . ?
 N2 C3 C4 120.88(11) . . ?
 C4 C3 C2 128.21(12) . . ?
 N3 C10 H10A 108.2(10) . . ?
 N3 C10 H10B 110.2(10) . . ?
 N3 C10 C11 106.89(10) . . ?
 H10A C10 H10B 108.4(14) . . ?
 C11 C10 H10A 112.1(10) . . ?
 C11 C10 H10B 111.0(10) . . ?
 C46 C47 H47 119.9(9) . . ?
 C48 C47 H47 117.1(9) . . ?
 C48 C47 C46 123.00(12) . . ?
 C21 C16 N1 118.77(10) . . ?
 C17 C16 N1 119.76(10) . . ?
 C17 C16 C21 121.43(11) . . ?
 C33 C32 H32 120.1(9) . . ?
 C31 C32 H32 119.7(9) . . ?
 C31 C32 C33 120.10(11) . . ?
 C33 C28 B1 122.85(11) . . ?
 C29 C28 C33 115.12(11) . . ?
 C29 C28 B1 121.98(11) . . ?
 C16 C17 C22 122.63(11) . . ?
 C18 C17 C16 118.25(11) . . ?
 C18 C17 C22 119.08(11) . . ?
 O2 C14 H14A 107.0(9) . . ?
 O2 C14 H14B 109.1(9) . . ?
 O2 C14 C15 110.27(10) . . ?
 H14A C14 H14B 109.0(13) . . ?
 C15 C14 H14A 109.0(9) . . ?
 C15 C14 H14B 112.4(9) . . ?
 C32 C33 C28 122.74(11) . . ?
 C32 C33 H33 118.3(9) . . ?
 C28 C33 H33 119.0(9) . . ?
 C21 C25 H25 109.4(9) . . ?
 C21 C25 C27 112.53(11) . . ?
 C21 C25 C26 110.00(11) . . ?
 C27 C25 H25 108.7(9) . . ?
 C27 C25 C26 110.28(11) . . ?
 C26 C25 H25 105.8(9) . . ?
 C3 C4 H4 120.7(10) . . ?
 C3 C4 C5 118.95(12) . . ?
 C5 C4 H4 120.4(10) . . ?
 C45 C40 C41 115.16(12) . . ?
 C45 C40 B1 122.11(11) . . ?
 C41 C40 B1 122.21(11) . . ?
 N4 C11 C10 109.43(10) . . ?
 N4 C11 H11A 106.0(9) . . ?
 N4 C11 H11B 112.6(9) . . ?
 C10 C11 H11A 110.5(9) . . ?
 C10 C11 H11B 109.0(9) . . ?
 H11A C11 H11B 109.4(13) . . ?
 N4 C12 H12A 107.1(9) . . ?
 N4 C12 H12B 109.8(9) . . ?
 N4 C12 C13 112.89(10) . . ?
 H12A C12 H12B 108.2(13) . . ?
 C13 C12 H12A 108.2(9) . . ?
 C13 C12 H12B 110.4(9) . . ?
 C47 C46 C51 114.46(11) . . ?
 C47 C46 B1 123.77(11) . . ?
 C51 C46 B1 121.77(11) . . ?
 C4 C5 H5 119.4(10) . . ?
 C6 C5 C4 120.07(12) . . ?
 C6 C5 H5 120.5(10) . . ?
 N4 C15 C14 112.77(10) . . ?
 N4 C15 H15A 107.6(9) . . ?
 N4 C15 H15B 106.8(9) . . ?
 C14 C15 H15A 110.7(9) . . ?
 C14 C15 H15B 109.2(9) . . ?
 H15A C15 H15B 109.7(12) . . ?
 C17 C18 H18 119.2(10) . . ?
 C19 C18 C17 121.03(12) . . ?
 C19 C18 H18 119.7(10) . . ?
 C18 C19 H19 120.3(10) . . ?
 C20 C19 C18 119.86(12) . . ?
 C20 C19 H19 119.9(11) . . ?
 C7 C6 H6 119.8(11) . . ?
 C5 C6 C7 119.53(12) . . ?
 C5 C6 H6 120.6(11) . . ?
 C34 C35 H35 119.0(9) . . ?
 C36 C35 H35 118.0(9) . . ?
 C36 C35 C34 123.02(13) . . ?
 C40 C45 H45 118.7(10) . . ?
 C44 C45 C40 122.81(13) . . ?
 C44 C45 H45 118.4(10) . . ?
 C28 C29 H29 118.2(10) . . ?
 C30 C29 C28 122.87(12) . . ?
 C30 C29 H29 118.9(10) . . ?
 C2 C1 H1A 108.9(12) . . ?
 C2 C1 H1B 110.1(11) . . ?
 C2 C1 H1C 112.0(10) . . ?
 H1A C1 H1B 104.9(16) . . ?
 H1A C1 H1C 109.5(15) . . ?
 H1B C1 H1C 111.2(14) . . ?
 C29 C30 H30 121.1(10) . . ?
 C31 C30 C29 120.05(12) . . ?
 C31 C30 H30 118.9(10) . . ?
 C17 C22 H22 107.9(9) . . ?
 C17 C22 C24 112.48(11) . . ?
 C17 C22 C23 110.57(11) . . ?
 C24 C22 H22 108.9(9) . . ?
 C23 C22 H22 108.1(10) . . ?
 C23 C22 C24 108.76(11) . . ?
 C22 C24 H24A 111.2(10) . . ?
 C22 C24 H24B 110.1(10) . . ?
 C22 C24 H24C 112.0(10) . . ?
 H24A C24 H24B 106.8(14) . . ?
 H24A C24 H24C 108.5(14) . . ?
 H24B C24 H24C 108.1(14) . . ?
 C32 C31 C30 119.05(12) . . ?
 C32 C31 H31 121.0(9) . . ?
 C30 C31 H31 119.9(9) . . ?
 C48 C49 H49 122.1(10) . . ?
 C48 C49 C50 118.41(12) . . ?
 C50 C49 H49 119.5(10) . . ?
 C47 C48 H48 118.7(10) . . ?
 C49 C48 C47 120.53(12) . . ?
 C49 C48 H48 120.7(10) . . ?
 C35 C34 B1 123.30(11) . . ?
 C39 C34 C35 115.05(12) . . ?
 C39 C34 B1 121.57(11) . . ?
 C46 C51 H51 118.4(10) . . ?
 C50 C51 C46 123.15(12) . . ?
 C50 C51 H51 118.4(10) . . ?
 C21 C20 H20 118.9(10) . . ?
 C19 C20 C21 121.46(12) . . ?
 C19 C20 H20 119.7(10) . . ?
 C35 C36 H36 119.1(11) . . ?
 C37 C36 C35 120.02(13) . . ?
 C37 C36 H36 120.8(11) . . ?
 C49 C50 C51 120.40(12) . . ?
 C49 C50 H50 119.7(10) . . ?
 C51 C50 H50 119.9(10) . . ?
 O2 C13 C12 111.19(10) . . ?
 O2 C13 H13A 109.4(10) . . ?
 O2 C13 H13B 106.6(10) . . ?
 C12 C13 H13A 111.6(10) . . ?
 C12 C13 H13B 109.6(10) . . ?
 H13A C13 H13B 108.3(14) . . ?
 C34 C39 H39 119.8(10) . . ?
 C38 C39 C34 122.69(14) . . ?
 C38 C39 H39 117.4(10) . . ?
 C8 C9 H9A 110.3(12) . . ?
 C8 C9 H9B 112.5(12) . . ?
 C8 C9 H9C 110.3(11) . . ?
 H9A C9 H9B 109.0(16) . . ?
 H9A C9 H9C 107.4(16) . . ?
 H9B C9 H9C 107.2(16) . . ?
 C25 C27 H27A 111.5(11) . . ?
 C25 C27 H27B 110.2(10) . . ?
 C25 C27 H27C 110.1(10) . . ?
 H27A C27 H27B 107.9(14) . . ?
 H27A C27 H27C 107.7(15) . . ?
 H27B C27 H27C 109.4(14) . . ?
 C45 C44 H44 119.2(11) . . ?
 C43 C44 C45 120.07(13) . . ?
 C43 C44 H44 120.7(11) . . ?
 C44 C43 H43 120.0(12) . . ?
 C42 C43 C44 118.93(13) . . ?
 C42 C43 H43 121.1(12) . . ?
 C25 C26 H26A 109.1(11) . . ?
 C25 C26 H26B 110.2(10) . . ?
 C25 C26 H26C 112.4(11) . . ?
 H26A C26 H26B 109.2(15) . . ?
 H26A C26 H26C 108.3(15) . . ?
 H26B C26 H26C 107.6(15) . . ?
 C40 C41 H41 119.4(11) . . ?
 C42 C41 C40 122.77(14) . . ?
 C42 C41 H41 117.9(11) . . ?
 C39 C38 H38 118.6(11) . . ?
 C37 C38 C39 120.42(14) . . ?
 C37 C38 H38 120.9(11) . . ?
 C36 C37 C38 118.79(13) . . ?
 C36 C37 H37 120.6(11) . . ?
 C38 C37 H37 120.6(11) . . ?
 C22 C23 H23A 112.6(11) . . ?
 C22 C23 H23B 108.8(11) . . ?
 C22 C23 H23C 110.1(11) . . ?
 H23A C23 H23B 110.7(15) . . ?
 H23A C23 H23C 105.2(15) . . ?
 H23B C23 H23C 109.4(15) . . ?
 C43 C42 C41 120.16(15) . . ?
 C43 C42 H42 122.2(13) . . ?
 C41 C42 H42 117.6(13) . . ?
 C28 B1 C40 110.81(10) . . ?
 C28 B1 C46 109.45(10) . . ?
 C28 B1 C34 108.47(9) . . ?
 C40 B1 C46 110.33(10) . . ?
 C40 B1 C34 107.02(10) . . ?
 C46 B1 C34 110.72(10) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.861

#===END

 
data_mo_gilb106_0m
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C29 H38 Fe N4 O3' 
_chemical_formula_weight          546.48

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    16.165(2)
_cell_length_b                    9.9467(14)
_cell_length_c                    17.475(3)
_cell_angle_alpha                 90
_cell_angle_beta                  95.499(3)
_cell_angle_gamma                 90
_cell_volume                      2796.8(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     9927 
_cell_measurement_theta_min       2.34 
_cell_measurement_theta_max       28.29 

 
_exptl_crystal_description        'cut-block'
_exptl_crystal_colour             'dark-blue'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.298          
_exptl_crystal_F_000              1160
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.230
_exptl_crystal_size_mid           0.170
_exptl_crystal_size_min           0.080
_exptl_absorpt_coefficient_mu     0.575
_shelx_estimated_absorpt_T_min    0.879
_shelx_estimated_absorpt_T_max    0.955
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.8790 
_exptl_absorpt_correction_T_max   0.9554 
_exptl_absorpt_process_details    SADABS 
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'sealed tube'
_diffrn_measurement_device_type   'Bruker Apex II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             56758
_diffrn_reflns_av_unetI/netI      0.0161
_diffrn_reflns_av_R_equivalents   0.0289
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          1.266
_diffrn_reflns_theta_max          28.000
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              6744
_reflns_number_gt                 5937
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker APEX2'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0508P)²+1.4641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6744
_refine_ls_number_parameters      486
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0418
_refine_ls_R_factor_gt            0.0354
_refine_ls_wR_factor_ref          0.0977
_refine_ls_wR_factor_gt           0.0914
_refine_ls_goodness_of_fit_ref    1.040
_refine_ls_restrained_S_all       1.040
_refine_ls_shift/su_max           0.001
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Fe1 Fe 0.24897(2) 0.52559(2) 0.24457(2) 0.02371(8) Uani 1 1 d . . . . .
O1 O 0.14668(11) 0.5058(2) 0.37367(10) 0.0724(6) Uani 1 1 d . . . . .
O2 O 0.30689(11) 0.24743(14) 0.24410(13) 0.0728(6) Uani 1 1 d . . . . .
O3 O 0.59320(9) 0.18707(15) 0.46570(7) 0.0439(3) Uani 1 1 d . . . . .
N1 N 0.17089(8) 0.50902(12) 0.15250(7) 0.0231(3) Uani 1 1 d . . . . .
N2 N 0.24060(8) 0.70337(12) 0.21355(7) 0.0233(2) Uani 1 1 d . . . . .
N3 N 0.34572(8) 0.60283(13) 0.30433(7) 0.0245(3) Uani 1 1 d . . . . .
N4 N 0.52896(9) 0.36730(15) 0.34892(7) 0.0305(3) Uani 1 1 d . . . . .
C1 C 0.07647(12) 0.63232(18) 0.05435(11) 0.0330(4) Uani 1 1 d . . . . .
C2 C 0.14165(9) 0.62350(15) 0.12097(8) 0.0243(3) Uani 1 1 d . . . . .
C3 C 0.18069(9) 0.73918(15) 0.15610(8) 0.0244(3) Uani 1 1 d . . . . .
C4 C 0.16866(11) 0.87434(16) 0.13702(9) 0.0305(3) Uani 1 1 d . . . . .
C5 C 0.21848(12) 0.97125(16) 0.17520(10) 0.0339(4) Uani 1 1 d . . . . .
C6 C 0.28170(11) 0.93299(16) 0.23101(9) 0.0305(3) Uani 1 1 d . . . . .
C7 C 0.29262(10) 0.79783(15) 0.24930(8) 0.0253(3) Uani 1 1 d . . . . .
C8 C 0.35490(10) 0.73487(16) 0.30133(8) 0.0257(3) Uani 1 1 d . . . . .
C9 C 0.42296(12) 0.81300(18) 0.34534(9) 0.0320(3) Uani 1 1 d . . . . .
C10 C 0.40513(11) 0.52404(17) 0.35523(8) 0.0278(3) Uani 1 1 d . . . . .
C11 C 0.47488(11) 0.46826(17) 0.30986(9) 0.0290(3) Uani 1 1 d . . . . .
C12 C 0.57661(12) 0.4158(2) 0.41827(10) 0.0376(4) Uani 1 1 d . . . . .
C13 C 0.63652(12) 0.3068(2) 0.45001(11) 0.0417(4) Uani 1 1 d . . . . .
C14 C 0.54962(14) 0.1387(2) 0.39665(12) 0.0462(5) Uani 1 1 d . . . . .
C15 C 0.48649(12) 0.24176(19) 0.36393(11) 0.0383(4) Uani 1 1 d . . . . .
C16 C 0.14409(9) 0.38551(15) 0.11463(9) 0.0260(3) Uani 1 1 d . . . . .
C17 C 0.07434(9) 0.31579(17) 0.13619(11) 0.0332(4) Uani 1 1 d . . . . .
C18 C 0.04938(11) 0.19963(18) 0.09460(13) 0.0409(5) Uani 1 1 d . . . . .
C19 C 0.09011(11) 0.15575(17) 0.03408(13) 0.0402(4) Uani 1 1 d . . . . .
C20 C 0.15971(11) 0.22349(17) 0.01455(12) 0.0357(4) Uani 1 1 d . . . . .
C21 C 0.18865(9) 0.33870(15) 0.05468(10) 0.0281(3) Uani 1 1 d . . . . .
C22 C 0.02713(11) 0.3631(2) 0.20188(12) 0.0427(5) Uani 1 1 d . . . . .
C23 C -0.06467(12) 0.3904(3) 0.17528(16) 0.0566(6) Uani 1 1 d . . . . .
C24 C 0.03479(16) 0.2603(4) 0.26766(18) 0.0692(9) Uani 1 1 d . . . . .
C25 C 0.26637(10) 0.40791(18) 0.03167(10) 0.0326(4) Uani 1 1 d . . . . .
C26 C 0.25478(16) 0.4613(3) -0.04999(14) 0.0569(6) Uani 1 1 d . . . . .
C27 C 0.34150(13) 0.3130(3) 0.04209(19) 0.0581(7) Uani 1 1 d . . . . .
C28 C 0.18597(12) 0.5095(2) 0.32219(11) 0.0421(4) Uani 1 1 d . . . . .
C29 C 0.28447(11) 0.35747(17) 0.24354(12) 0.0405(4) Uani 1 1 d . . . . .
H1A H 0.0226(19) 0.648(3) 0.0701(17) 0.081(9) Uiso 1 1 d . . . . .
H1B H 0.0834(18) 0.703(3) 0.0215(17) 0.080(9) Uiso 1 1 d . . . . .
H1C H 0.0718(18) 0.555(3) 0.0234(17) 0.076(9) Uiso 1 1 d . . . . .
H4 H 0.1262(13) 0.903(2) 0.0967(12) 0.038(5) Uiso 1 1 d . . . . .
H5 H 0.2100(12) 1.064(2) 0.1620(11) 0.036(5) Uiso 1 1 d . . . . .
H6 H 0.3184(12) 0.995(2) 0.2539(11) 0.028(5) Uiso 1 1 d . . . . .
H9A H 0.4172(13) 0.812(2) 0.3982(13) 0.044(6) Uiso 1 1 d . . . . .
H9B H 0.4761(14) 0.777(2) 0.3372(12) 0.044(6) Uiso 1 1 d . . . . .
H9C H 0.4229(14) 0.904(2) 0.3293(13) 0.048(6) Uiso 1 1 d . . . . .
H10A H 0.3732(12) 0.4497(19) 0.3752(11) 0.027(5) Uiso 1 1 d . . . . .
H10B H 0.4273(11) 0.578(2) 0.3974(11) 0.027(4) Uiso 1 1 d . . . . .
H11A H 0.5099(13) 0.546(2) 0.2960(11) 0.034(5) Uiso 1 1 d . . . . .
H11B H 0.4492(11) 0.429(2) 0.2619(11) 0.027(4) Uiso 1 1 d . . . . .
H12A H 0.5394(13) 0.439(2) 0.4598(12) 0.039(5) Uiso 1 1 d . . . . .
H12B H 0.6081(14) 0.492(2) 0.4069(13) 0.039(6) Uiso 1 1 d . . . . .
H13A H 0.6663(13) 0.335(2) 0.4965(13) 0.043(6) Uiso 1 1 d . . . . .
H13B H 0.6782(13) 0.290(2) 0.4140(12) 0.037(5) Uiso 1 1 d . . . . .
H14A H 0.5205(14) 0.057(2) 0.4113(13) 0.045(6) Uiso 1 1 d . . . . .
H14B H 0.5881(14) 0.116(2) 0.3586(13) 0.045(6) Uiso 1 1 d . . . . .
H15A H 0.4575(14) 0.213(2) 0.3154(14) 0.048(6) Uiso 1 1 d . . . . .
H15B H 0.4444(13) 0.252(2) 0.4001(13) 0.040(5) Uiso 1 1 d . . . . .
H18 H 0.0055(16) 0.153(3) 0.1110(15) 0.061(7) Uiso 1 1 d . . . . .
H19 H 0.0690(14) 0.077(3) 0.0046(13) 0.051(6) Uiso 1 1 d . . . . .
H20 H 0.1876(14) 0.192(2) -0.0282(13) 0.046(6) Uiso 1 1 d . . . . .
H22 H 0.0485(11) 0.445(2) 0.2194(10) 0.022(4) Uiso 1 1 d . . . . .
H23A H -0.097(2) 0.309(3) 0.1584(19) 0.088(10) Uiso 1 1 d . . . . .
H23B H -0.0879(16) 0.429(3) 0.2172(15) 0.058(7) Uiso 1 1 d . . . . .
H23C H -0.0712(15) 0.457(2) 0.1328(14) 0.049(6) Uiso 1 1 d . . . . .
H24A H 0.001(2) 0.181(4) 0.257(2) 0.101(11) Uiso 1 1 d . . . . .
H24B H 0.0922(19) 0.241(3) 0.2864(16) 0.070(8) Uiso 1 1 d . . . . .
H24C H 0.0151(15) 0.305(2) 0.3093(14) 0.044(6) Uiso 1 1 d . . . . .
H25 H 0.2774(12) 0.482(2) 0.0627(12) 0.032(5) Uiso 1 1 d . . . . .
H26A H 0.2402(17) 0.389(3) -0.0872(16) 0.070(8) Uiso 1 1 d . . . . .
H26B H 0.3046(19) 0.506(3) -0.0620(16) 0.069(8) Uiso 1 1 d . . . . .
H26C H 0.2112(17) 0.522(3) -0.0567(14) 0.052(7) Uiso 1 1 d . . . . .
H27A H 0.348(2) 0.278(4) 0.098(2) 0.109(13) Uiso 1 1 d . . . . .
H27B H 0.3304(17) 0.239(3) 0.0110(17) 0.070(8) Uiso 1 1 d . . . . .
H27C H 0.3894(15) 0.360(2) 0.0279(13) 0.049(6) Uiso 1 1 d . . . . .
 
 
_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
Fe1 C29 1.7687(18) . ?
Fe1 C28 1.7796(18) . ?
Fe1 N2 1.8507(12) . ?
Fe1 N3 1.9529(14) . ?
Fe1 N1 1.9545(14) . ?
O1 C28 1.151(2) . ?
O2 C29 1.153(2) . ?
O3 C14 1.422(3) . ?
O3 C13 1.422(3) . ?
N1 C2 1.3318(18) . ?
N1 C16 1.442(2) . ?
N2 C7 1.371(2) . ?
N2 C3 1.3735(19) . ?
N3 C8 1.323(2) . ?
N3 C10 1.4710(19) . ?
N4 C12 1.455(2) . ?
N4 C11 1.4574(19) . ?
N4 C15 1.461(3) . ?
C1 C2 1.496(2) . ?
C1 H1A 0.95(3) . ?
C1 H1B 0.92(3) . ?
C1 H1C 0.94(3) . ?
C2 C3 1.423(2) . ?
C3 C4 1.394(2) . ?
C4 C5 1.386(2) . ?
C4 H4 0.98(2) . ?
C5 C6 1.396(2) . ?
C5 H5 0.96(2) . ?
C6 C7 1.389(2) . ?
C6 H6 0.92(2) . ?
C7 C8 1.434(2) . ?
C8 C9 1.498(2) . ?
C9 H9A 0.94(2) . ?
C9 H9B 0.95(2) . ?
C9 H9C 0.95(2) . ?
C10 C11 1.542(2) . ?
C10 H10A 0.984(19) . ?
C10 H10B 0.95(2) . ?
C11 H11A 1.00(2) . ?
C11 H11B 0.982(19) . ?
C12 C13 1.522(2) . ?
C12 H12A 1.01(2) . ?
C12 H12B 0.94(2) . ?
C13 H13A 0.95(2) . ?
C13 H13B 0.98(2) . ?
C14 C15 1.519(2) . ?
C14 H14A 0.98(2) . ?
C14 H14B 0.98(2) . ?
C15 H15A 0.97(2) . ?
C15 H15B 0.98(2) . ?
C16 C17 1.406(2) . ?
C16 C21 1.406(2) . ?
C17 C18 1.403(3) . ?
C17 C22 1.513(3) . ?
C18 C19 1.370(3) . ?
C18 H18 0.92(3) . ?
C19 C20 1.382(3) . ?
C19 H19 0.98(2) . ?
C20 C21 1.400(2) . ?
C20 H20 0.96(2) . ?
C21 C25 1.520(2) . ?
C22 C23 1.536(3) . ?
C22 C24 1.535(3) . ?
C22 H22 0.92(2) . ?
C23 H23A 0.99(3) . ?
C23 H23B 0.94(3) . ?
C23 H23C 0.99(3) . ?
C24 H24A 0.97(4) . ?
C24 H24B 0.97(3) . ?
C24 H24C 0.94(2) . ?
C25 C26 1.517(3) . ?
C25 C27 1.535(3) . ?
C25 H25 0.92(2) . ?
C26 H26A 0.98(3) . ?
C26 H26B 0.96(3) . ?
C26 H26C 0.93(3) . ?
C27 H27A 1.03(4) . ?
C27 H27B 0.92(3) . ?
C27 H27C 0.96(2) . ?
 
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
C29 Fe1 C28 97.62(10) . . ?
C29 Fe1 N2 156.22(8) . . ?
C28 Fe1 N2 106.15(8) . . ?
C29 Fe1 N3 97.67(7) . . ?
C28 Fe1 N3 96.62(8) . . ?
N2 Fe1 N3 79.23(6) . . ?
C29 Fe1 N1 95.53(7) . . ?
C28 Fe1 N1 104.37(7) . . ?
N2 Fe1 N1 79.41(5) . . ?
N3 Fe1 N1 153.42(5) . . ?
C14 O3 C13 109.44(15) . . ?
C2 N1 C16 117.36(13) . . ?
C2 N1 Fe1 116.35(11) . . ?
C16 N1 Fe1 126.26(9) . . ?
C7 N2 C3 120.94(12) . . ?
C7 N2 Fe1 119.80(10) . . ?
C3 N2 Fe1 119.25(10) . . ?
C8 N3 C10 118.92(14) . . ?
C8 N3 Fe1 117.15(10) . . ?
C10 N3 Fe1 123.83(11) . . ?
C12 N4 C11 114.05(14) . . ?
C12 N4 C15 110.75(14) . . ?
C11 N4 C15 113.70(14) . . ?
C2 C1 H1A 112.4(18) . . ?
C2 C1 H1B 114.3(19) . . ?
H1A C1 H1B 103(2) . . ?
C2 C1 H1C 114.4(18) . . ?
H1A C1 H1C 106(2) . . ?
H1B C1 H1C 106(3) . . ?
N1 C2 C3 112.83(13) . . ?
N1 C2 C1 124.58(14) . . ?
C3 C2 C1 122.58(13) . . ?
N2 C3 C4 119.82(14) . . ?
N2 C3 C2 110.98(12) . . ?
C4 C3 C2 129.10(14) . . ?
C5 C4 C3 119.62(15) . . ?
C5 C4 H4 118.7(12) . . ?
C3 C4 H4 121.7(13) . . ?
C4 C5 C6 119.97(15) . . ?
C4 C5 H5 119.4(12) . . ?
C6 C5 H5 120.6(12) . . ?
C7 C6 C5 119.53(16) . . ?
C7 C6 H6 119.2(12) . . ?
C5 C6 H6 121.2(12) . . ?
N2 C7 C6 119.97(14) . . ?
N2 C7 C8 110.63(13) . . ?
C6 C7 C8 129.38(16) . . ?
N3 C8 C7 112.58(14) . . ?
N3 C8 C9 125.04(14) . . ?
C7 C8 C9 122.37(14) . . ?
C8 C9 H9A 111.3(14) . . ?
C8 C9 H9B 111.0(13) . . ?
H9A C9 H9B 108.6(18) . . ?
C8 C9 H9C 111.4(14) . . ?
H9A C9 H9C 107.6(19) . . ?
H9B C9 H9C 106.7(19) . . ?
N3 C10 C11 110.36(12) . . ?
N3 C10 H10A 106.3(11) . . ?
C11 C10 H10A 110.2(11) . . ?
N3 C10 H10B 110.1(11) . . ?
C11 C10 H10B 111.1(11) . . ?
H10A C10 H10B 108.6(16) . . ?
N4 C11 C10 116.26(12) . . ?
N4 C11 H11A 108.5(12) . . ?
C10 C11 H11A 107.8(12) . . ?
N4 C11 H11B 107.9(11) . . ?
C10 C11 H11B 108.3(11) . . ?
H11A C11 H11B 107.8(16) . . ?
N4 C12 C13 109.57(15) . . ?
N4 C12 H12A 111.7(12) . . ?
C13 C12 H12A 107.6(12) . . ?
N4 C12 H12B 110.1(14) . . ?
C13 C12 H12B 108.1(14) . . ?
H12A C12 H12B 109.7(18) . . ?
O3 C13 C12 111.04(16) . . ?
O3 C13 H13A 107.8(13) . . ?
C12 C13 H13A 110.6(13) . . ?
O3 C13 H13B 111.3(12) . . ?
C12 C13 H13B 109.9(12) . . ?
H13A C13 H13B 106.1(17) . . ?
O3 C14 C15 110.59(16) . . ?
O3 C14 H14A 105.5(13) . . ?
C15 C14 H14A 109.5(14) . . ?
O3 C14 H14B 110.9(13) . . ?
C15 C14 H14B 110.2(13) . . ?
H14A C14 H14B 110.0(18) . . ?
N4 C15 C14 109.52(17) . . ?
N4 C15 H15A 106.8(14) . . ?
C14 C15 H15A 112.5(14) . . ?
N4 C15 H15B 113.2(13) . . ?
C14 C15 H15B 108.2(13) . . ?
H15A C15 H15B 106.6(18) . . ?
C17 C16 C21 121.17(15) . . ?
C17 C16 N1 120.71(15) . . ?
C21 C16 N1 118.11(13) . . ?
C18 C17 C16 117.75(17) . . ?
C18 C17 C22 120.54(16) . . ?
C16 C17 C22 121.71(17) . . ?
C19 C18 C17 121.78(16) . . ?
C19 C18 H18 121.7(16) . . ?
C17 C18 H18 116.5(17) . . ?
C18 C19 C20 119.88(17) . . ?
C18 C19 H19 119.5(14) . . ?
C20 C19 H19 120.6(14) . . ?
C19 C20 C21 121.08(18) . . ?
C19 C20 H20 119.0(14) . . ?
C21 C20 H20 119.9(14) . . ?
C20 C21 C16 118.27(15) . . ?
C20 C21 C25 118.89(15) . . ?
C16 C21 C25 122.85(14) . . ?
C17 C22 C23 111.60(18) . . ?
C17 C22 C24 110.5(2) . . ?
C23 C22 C24 110.51(17) . . ?
C17 C22 H22 109.0(12) . . ?
C23 C22 H22 105.4(12) . . ?
C24 C22 H22 109.7(12) . . ?
C22 C23 H23A 114.5(19) . . ?
C22 C23 H23B 106.5(16) . . ?
H23A C23 H23B 109(2) . . ?
C22 C23 H23C 111.9(14) . . ?
H23A C23 H23C 108(2) . . ?
H23B C23 H23C 107(2) . . ?
C22 C24 H24A 113(2) . . ?
C22 C24 H24B 112.8(16) . . ?
H24A C24 H24B 114(3) . . ?
C22 C24 H24C 104.7(15) . . ?
H24A C24 H24C 108(3) . . ?
H24B C24 H24C 102(2) . . ?
C26 C25 C21 112.13(15) . . ?
C26 C25 C27 110.6(2) . . ?
C21 C25 C27 110.77(17) . . ?
C26 C25 H25 105.8(13) . . ?
C21 C25 H25 108.9(12) . . ?
C27 C25 H25 108.4(13) . . ?
C25 C26 H26A 111.5(16) . . ?
C25 C26 H26B 109.7(17) . . ?
H26A C26 H26B 110(2) . . ?
C25 C26 H26C 111.8(16) . . ?
H26A C26 H26C 105(2) . . ?
H26B C26 H26C 108(2) . . ?
C25 C27 H27A 109(2) . . ?
C25 C27 H27B 108.2(18) . . ?
H27A C27 H27B 107(3) . . ?
C25 C27 H27C 108.8(14) . . ?
H27A C27 H27C 114(2) . . ?
H27B C27 H27C 111(2) . . ?
O1 C28 Fe1 176.3(2) . . ?
O2 C29 Fe1 178.7(2) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C29 Fe1 N2 C7 -92.0(2) . . . . ?
C28 Fe1 N2 C7 86.35(13) . . . . ?
N3 Fe1 N2 C7 -7.50(11) . . . . ?
N1 Fe1 N2 C7 -171.60(12) . . . . ?
C29 Fe1 N2 C3 89.6(2) . . . . ?
C28 Fe1 N2 C3 -92.02(13) . . . . ?
N3 Fe1 N2 C3 174.13(11) . . . . ?
N1 Fe1 N2 C3 10.03(11) . . . . ?
C16 N1 C2 C3 -171.59(12) . . . . ?
Fe1 N1 C2 C3 6.70(16) . . . . ?
C16 N1 C2 C1 6.8(2) . . . . ?
Fe1 N1 C2 C1 -174.90(12) . . . . ?
C7 N2 C3 C4 -4.2(2) . . . . ?
Fe1 N2 C3 C4 174.12(11) . . . . ?
C7 N2 C3 C2 172.49(13) . . . . ?
Fe1 N2 C3 C2 -9.16(16) . . . . ?
N1 C2 C3 N2 1.12(18) . . . . ?
C1 C2 C3 N2 -177.32(14) . . . . ?
N1 C2 C3 C4 177.46(15) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
N2 C3 C4 C5 1.3(2) . . . . ?
C2 C3 C4 C5 -174.75(16) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C3 N2 C7 C6 4.1(2) . . . . ?
Fe1 N2 C7 C6 -174.21(11) . . . . ?
C3 N2 C7 C8 -174.11(13) . . . . ?
Fe1 N2 C7 C8 7.55(16) . . . . ?
C5 C6 C7 N2 -1.1(2) . . . . ?
C5 C6 C7 C8 176.76(16) . . . . ?
C10 N3 C8 C7 179.91(12) . . . . ?
Fe1 N3 C8 C7 -3.64(16) . . . . ?
C10 N3 C8 C9 1.1(2) . . . . ?
Fe1 N3 C8 C9 177.51(12) . . . . ?
N2 C7 C8 N3 -2.13(17) . . . . ?
C6 C7 C8 N3 179.85(15) . . . . ?
N2 C7 C8 C9 176.75(13) . . . . ?
C6 C7 C8 C9 -1.3(2) . . . . ?
C8 N3 C10 C11 -95.47(17) . . . . ?
Fe1 N3 C10 C11 88.33(15) . . . . ?
C12 N4 C11 C10 -62.9(2) . . . . ?
C15 N4 C11 C10 65.40(19) . . . . ?
N3 C10 C11 N4 -168.48(14) . . . . ?
C11 N4 C12 C13 -174.74(15) . . . . ?
C15 N4 C12 C13 55.5(2) . . . . ?
C14 O3 C13 C12 60.45(19) . . . . ?
N4 C12 C13 O3 -57.8(2) . . . . ?
C13 O3 C14 C15 -60.9(2) . . . . ?
C12 N4 C15 C14 -56.12(19) . . . . ?
C11 N4 C15 C14 173.90(14) . . . . ?
O3 C14 C15 N4 58.8(2) . . . . ?
C2 N1 C16 C17 -92.71(17) . . . . ?
Fe1 N1 C16 C17 89.20(16) . . . . ?
C2 N1 C16 C21 85.99(17) . . . . ?
Fe1 N1 C16 C21 -92.10(16) . . . . ?
C21 C16 C17 C18 -1.5(2) . . . . ?
N1 C16 C17 C18 177.11(13) . . . . ?
C21 C16 C17 C22 178.45(14) . . . . ?
N1 C16 C17 C22 -2.9(2) . . . . ?
C16 C17 C18 C19 -1.1(2) . . . . ?
C22 C17 C18 C19 178.89(16) . . . . ?
C17 C18 C19 C20 2.6(3) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C19 C20 C21 C16 -1.2(2) . . . . ?
C19 C20 C21 C25 178.96(16) . . . . ?
C17 C16 C21 C20 2.7(2) . . . . ?
N1 C16 C21 C20 -176.02(14) . . . . ?
C17 C16 C21 C25 -177.50(15) . . . . ?
N1 C16 C21 C25 3.8(2) . . . . ?
C18 C17 C22 C23 -58.4(2) . . . . ?
C16 C17 C22 C23 121.6(2) . . . . ?
C18 C17 C22 C24 65.0(2) . . . . ?
C16 C17 C22 C24 -115.0(2) . . . . ?
C20 C21 C25 C26 62.7(2) . . . . ?
C16 C21 C25 C26 -117.1(2) . . . . ?
C20 C21 C25 C27 -61.3(2) . . . . ?
C16 C21 C25 C27 118.83(19) . . . . ?
 
_refine_diff_density_max    0.421
_refine_diff_density_min   -0.288
_refine_diff_density_rms    0.050



#===END

