 
data_46
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C36 H33 Fe N6 O9' 
_chemical_formula_sum 
 'C36 H33 Fe N6 O9' 
_chemical_formula_weight          749.53 
  
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' 
  
_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                    12.1885(9) 
_cell_length_b                    12.9190(10) 
_cell_length_c                    12.9573(8) 
_cell_angle_alpha                 61.574(7) 
_cell_angle_beta                  80.293(6) 
_cell_angle_gamma                 78.169(6) 
_cell_volume                      1750.2(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     2072 
_cell_measurement_theta_min       3.0700 
_cell_measurement_theta_max       26.3220 
  
_exptl_crystal_description        blocks 
_exptl_crystal_colour             Black 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.422 
_exptl_crystal_F_000              778 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.350 
_exptl_crystal_size_mid           0.094 
_exptl_crystal_size_min           0.089 
_exptl_absorpt_coefficient_mu     0.495 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.892 
_exptl_absorpt_correction_T_max   0.968 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    'Enhance (Mo) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur 3 E' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  16.0382 
_diffrn_reflns_number             10151 
_diffrn_reflns_av_unetI/netI      0.0751 
_diffrn_reflns_av_R_equivalents   0.0275 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          2.667 
_diffrn_reflns_theta_max          28.186 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.799 
_diffrn_measured_fraction_theta_full  0.985 
_diffrn_reflns_Laue_measured_fraction_max    0.799 
_diffrn_reflns_Laue_measured_fraction_full   0.985 
_diffrn_reflns_point_group_measured_fraction_max   0.799 
_diffrn_reflns_point_group_measured_fraction_full  0.985 
_reflns_number_total              6885 
_reflns_number_gt                 4815 
_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        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_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)+(0.0331P)²] 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          6885 
_refine_ls_number_parameters      482 
_refine_ls_number_restraints      28 
_refine_ls_R_factor_all           0.0808 
_refine_ls_R_factor_gt            0.0473 
_refine_ls_wR_factor_ref          0.0982 
_refine_ls_wR_factor_gt           0.0848 
_refine_ls_goodness_of_fit_ref    1.002 
_refine_ls_restrained_S_all       1.007 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_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 0.22380(3) 0.22960(3) 0.43920(3) 0.02626(12) Uani 1 1 d . . . . . 
N1 N 0.5870(2) 0.4111(2) 0.26886(19) 0.0372(6) Uani 1 1 d . . . . . 
N2 N 0.47864(19) 0.42874(18) 0.23708(17) 0.0298(5) Uani 1 1 d . . . . . 
C3 C 0.4220(2) 0.3350(2) 0.3136(2) 0.0269(6) Uani 1 1 d . . . . . 
O3 O 0.32094(15) 0.32820(14) 0.30330(14) 0.0305(4) Uani 1 1 d . . . . . 
C4 C 0.4957(2) 0.2556(2) 0.3986(2) 0.0267(6) Uani 1 1 d . . . . . 
C5 C 0.5963(2) 0.3085(2) 0.3647(2) 0.0333(7) Uani 1 1 d . . . . . 
H5A H 0.662042 0.273839 0.406428 0.040 Uiso 1 1 calc R U . . . 
C6 C 0.4433(2) 0.5316(2) 0.1329(2) 0.0296(6) Uani 1 1 d . . . . . 
C7 C 0.5246(3) 0.5975(2) 0.0534(2) 0.0388(7) Uani 1 1 d . . . . . 
H7A H 0.601270 0.575791 0.070079 0.047 Uiso 1 1 calc R U . . . 
C8 C 0.4922(3) 0.6953(3) -0.0506(2) 0.0464(8) Uani 1 1 d . . . . . 
H8A H 0.547402 0.740945 -0.104822 0.056 Uiso 1 1 calc R U . . . 
C9 C 0.3818(3) 0.7276(3) -0.0767(2) 0.0454(8) Uani 1 1 d . . . . . 
H9A H 0.361341 0.793356 -0.149428 0.054 Uiso 1 1 calc R U . . . 
C10 C 0.3010(3) 0.6637(2) 0.0035(2) 0.0432(8) Uani 1 1 d . . . . . 
H10A H 0.224274 0.686884 -0.013207 0.052 Uiso 1 1 calc R U . . . 
C11 C 0.3313(3) 0.5654(2) 0.1089(2) 0.0373(7) Uani 1 1 d . . . . . 
H11A H 0.275417 0.521684 0.164128 0.045 Uiso 1 1 calc R U . . . 
C12 C 0.4646(2) 0.1513(2) 0.4966(2) 0.0268(6) Uani 1 1 d . . . . . 
O12 O 0.36845(15) 0.12148(14) 0.51748(14) 0.0276(4) Uani 1 1 d . . . . . 
O13 O 0.54509(15) 0.08339(15) 0.56804(14) 0.0325(5) Uani 1 1 d . . . . . 
C14 C 0.5114(2) -0.0142(2) 0.6792(2) 0.0330(7) Uani 1 1 d . . . . . 
H14A H 0.578162 -0.073655 0.711696 0.040 Uiso 1 1 calc R U . . . 
H14B H 0.457574 -0.053770 0.665988 0.040 Uiso 1 1 calc R U . . . 
C15 C 0.4577(3) 0.0315(2) 0.7653(2) 0.0437(8) Uani 1 1 d . . . . . 
H15A H 0.386928 0.083177 0.737203 0.066 Uiso 1 1 calc R U . . . 
H15B H 0.508537 0.076928 0.772728 0.066 Uiso 1 1 calc R U . . . 
H15C H 0.442496 -0.035594 0.842193 0.066 Uiso 1 1 calc R U . . . 
N21 N 0.0202(2) 0.6523(2) 0.2993(2) 0.0450(7) Uani 1 1 d . . . . . 
N22 N 0.01986(19) 0.55100(19) 0.28606(19) 0.0351(6) Uani 1 1 d . . . . . 
C23 C 0.0851(2) 0.4544(2) 0.3624(2) 0.0305(6) Uani 1 1 d . U . . . 
O23 O 0.09677(15) 0.34973(14) 0.36749(14) 0.0308(4) Uani 1 1 d . U . . . 
C24 C 0.1322(2) 0.4942(2) 0.4270(2) 0.0322(7) Uani 1 1 d . . . . . 
C25 C 0.0856(3) 0.6156(2) 0.3838(3) 0.0424(8) Uani 1 1 d . . . . . 
H25A H 0.100538 0.665498 0.413373 0.051 Uiso 1 1 calc R U . . . 
C26 C -0.0348(2) 0.5616(2) 0.1921(2) 0.0389(7) Uani 1 1 d . . . . . 
C27 C -0.0261(3) 0.6605(3) 0.0832(3) 0.0546(9) Uani 1 1 d . . . . . 
H27A H 0.014669 0.720757 0.072262 0.065 Uiso 1 1 calc R U . . . 
C28 C -0.0775(3) 0.6708(3) -0.0096(3) 0.0681(11) Uani 1 1 d . . . . . 
H28A H -0.071132 0.737720 -0.084838 0.082 Uiso 1 1 calc R U . . . 
C29 C -0.1380(3) 0.5838(4) 0.0073(3) 0.0689(11) Uani 1 1 d . . . . . 
H29A H -0.173620 0.591095 -0.056077 0.083 Uiso 1 1 calc R U . . . 
C30 C -0.1469(3) 0.4862(3) 0.1165(3) 0.0571(9) Uani 1 1 d . . . . . 
H30A H -0.189081 0.426880 0.127772 0.069 Uiso 1 1 calc R U . . . 
C31 C -0.0952(3) 0.4739(3) 0.2092(3) 0.0435(8) Uani 1 1 d . . . . . 
H31A H -0.100812 0.406181 0.283834 0.052 Uiso 1 1 calc R U . . . 
C32 C 0.2097(2) 0.4202(3) 0.5117(2) 0.0337(7) Uani 1 1 d . . . . . 
O32 O 0.24776(15) 0.31528(15) 0.53204(14) 0.0330(5) Uani 1 1 d . . . . . 
O33 O 0.24296(18) 0.46890(17) 0.56927(17) 0.0459(5) Uani 1 1 d D . . . . 
C34 C 0.3133(6) 0.3922(7) 0.6666(7) 0.063(2) Uani 0.640(7) 1 d D U P A 1 
H34A H 0.295754 0.309771 0.705209 0.075 Uiso 0.640(7) 1 calc R U P A 1 
H34B H 0.301343 0.421824 0.726014 0.075 Uiso 0.640(7) 1 calc R U P A 1 
C35 C 0.4321(6) 0.3966(6) 0.6121(6) 0.087(2) Uani 0.640(7) 1 d D U P A 1 
H35A H 0.444029 0.479717 0.563266 0.131 Uiso 0.640(7) 1 calc R U P A 1 
H35B H 0.445732 0.355600 0.563106 0.131 Uiso 0.640(7) 1 calc R U P A 1 
H35C H 0.484076 0.357453 0.674343 0.131 Uiso 0.640(7) 1 calc R U P A 1 
C34' C 0.3464(10) 0.4005(12) 0.6361(9) 0.038(3) Uiso 0.360(7) 1 d D U P A 2 
H34C H 0.388137 0.456379 0.640243 0.046 Uiso 0.360(7) 1 calc R U P A 2 
H34D H 0.396702 0.359681 0.593934 0.046 Uiso 0.360(7) 1 calc R U P A 2 
C35' C 0.3119(8) 0.3083(8) 0.7612(7) 0.048(3) Uiso 0.360(7) 1 d D U P A 2 
H35D H 0.271693 0.252311 0.756837 0.072 Uiso 0.360(7) 1 calc R U P A 2 
H35E H 0.262706 0.348970 0.802968 0.072 Uiso 0.360(7) 1 calc R U P A 2 
H35F H 0.379265 0.264895 0.803569 0.072 Uiso 0.360(7) 1 calc R U P A 2 
N41 N 0.13877(19) -0.16888(18) 0.49796(19) 0.0337(6) Uani 1 1 d . . . . . 
N42 N 0.18362(18) -0.06864(18) 0.41072(17) 0.0282(5) Uani 1 1 d . . . . . 
C43 C 0.1765(2) 0.0165(2) 0.4465(2) 0.0245(6) Uani 1 1 d . . . . . 
O43 O 0.20998(14) 0.11931(14) 0.38022(13) 0.0266(4) Uani 1 1 d . . . . . 
C44 C 0.1260(2) -0.0306(2) 0.5613(2) 0.0245(6) Uani 1 1 d . . . . . 
C45 C 0.1041(2) -0.1439(2) 0.5862(2) 0.0316(7) Uani 1 1 d . . . . . 
H45A H 0.068314 -0.195994 0.658517 0.038 Uiso 1 1 calc R U . . . 
C46 C 0.2321(2) -0.0694(2) 0.3032(2) 0.0311(7) Uani 1 1 d . . . . . 
C47 C 0.2717(2) -0.1775(3) 0.3023(3) 0.0440(8) Uani 1 1 d . . . . . 
H47A H 0.269814 -0.249618 0.373433 0.053 Uiso 1 1 calc R U . . . 
C48 C 0.3140(3) -0.1798(3) 0.1974(3) 0.0590(10) Uani 1 1 d . . . . . 
H48A H 0.340273 -0.253793 0.196420 0.071 Uiso 1 1 calc R U . . . 
C49 C 0.3184(3) -0.0760(4) 0.0951(3) 0.0628(11) Uani 1 1 d . . . . . 
H49A H 0.346558 -0.078413 0.023163 0.075 Uiso 1 1 calc R U . . . 
C50 C 0.2821(3) 0.0318(3) 0.0958(3) 0.0568(10) Uani 1 1 d . . . . . 
H50A H 0.287462 0.103615 0.024827 0.068 Uiso 1 1 calc R U . . . 
C51 C 0.2374(2) 0.0357(3) 0.2008(2) 0.0403(7) Uani 1 1 d . . . . . 
H51A H 0.210993 0.109890 0.201558 0.048 Uiso 1 1 calc R U . . . 
C52 C 0.1040(2) 0.0325(2) 0.6287(2) 0.0265(6) Uani 1 1 d . . . . . 
O52 O 0.13281(15) 0.13269(14) 0.59252(13) 0.0292(4) Uani 1 1 d . . . . . 
O53 O 0.04942(15) -0.02019(15) 0.73419(13) 0.0318(5) Uani 1 1 d . . . . . 
C54 C 0.0253(2) 0.0432(2) 0.8052(2) 0.0361(7) Uani 1 1 d . . . . . 
H54A H -0.041948 0.017558 0.860345 0.043 Uiso 1 1 calc R U . . . 
H54B H 0.008511 0.129668 0.753137 0.043 Uiso 1 1 calc R U . . . 
C55 C 0.1225(3) 0.0196(3) 0.8731(3) 0.0583(9) Uani 1 1 d . . . . . 
H55A H 0.187420 0.050606 0.818340 0.087 Uiso 1 1 calc R U . . . 
H55B H 0.141333 -0.066342 0.921796 0.087 Uiso 1 1 calc R U . . . 
H55C H 0.102624 0.058871 0.923702 0.087 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 O23 1.9484(18) . ? 
Fe1 O43 1.9548(16) . ? 
Fe1 O3 1.9761(15) . ? 
Fe1 O52 2.0500(15) . ? 
Fe1 O32 2.0679(17) . ? 
Fe1 O12 2.0815(18) . ? 
N1 C5 1.315(3) . ? 
N1 N2 1.392(3) . ? 
N2 C3 1.377(3) . ? 
N2 C6 1.424(3) . ? 
C3 O3 1.286(3) . ? 
C3 C4 1.397(3) . ? 
C4 C12 1.411(3) . ? 
C4 C5 1.428(3) . ? 
C6 C11 1.386(4) . ? 
C6 C7 1.391(3) . ? 
C7 C8 1.386(4) . ? 
C8 C9 1.374(4) . ? 
C9 C10 1.380(4) . ? 
C10 C11 1.393(4) . ? 
C12 O12 1.254(3) . ? 
C12 O13 1.330(3) . ? 
O13 C14 1.455(3) . ? 
C14 C15 1.498(3) . ? 
N21 C25 1.306(4) . ? 
N21 N22 1.399(3) . ? 
N22 C23 1.361(3) . ? 
N22 C26 1.422(3) . ? 
C23 O23 1.300(3) . ? 
C23 C24 1.411(4) . ? 
C24 C32 1.411(4) . ? 
C24 C25 1.414(4) . ? 
C26 C31 1.387(4) . ? 
C26 C27 1.387(4) . ? 
C27 C28 1.388(5) . ? 
C28 C29 1.380(5) . ? 
C29 C30 1.382(4) . ? 
C30 C31 1.377(4) . ? 
C32 O32 1.252(3) . ? 
C32 O33 1.330(3) . ? 
O33 C34 1.461(6) . ? 
O33 C34' 1.518(11) . ? 
C34 C35 1.499(8) . ? 
C34' C35' 1.536(12) . ? 
N41 C45 1.312(3) . ? 
N41 N42 1.393(3) . ? 
N42 C43 1.365(3) . ? 
N42 C46 1.422(3) . ? 
C43 O43 1.299(3) . ? 
C43 C44 1.395(3) . ? 
C44 C45 1.415(3) . ? 
C44 C52 1.417(3) . ? 
C46 C51 1.379(3) . ? 
C46 C47 1.386(4) . ? 
C47 C48 1.382(4) . ? 
C48 C49 1.368(4) . ? 
C49 C50 1.376(5) . ? 
C50 C51 1.399(4) . ? 
C52 O52 1.254(3) . ? 
C52 O53 1.329(3) . ? 
O53 C54 1.459(3) . ? 
C54 C55 1.489(4) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O23 Fe1 O43 98.31(7) . . ? 
O23 Fe1 O3 87.58(7) . . ? 
O43 Fe1 O3 96.39(7) . . ? 
O23 Fe1 O52 95.04(7) . . ? 
O43 Fe1 O52 89.80(6) . . ? 
O3 Fe1 O52 172.87(7) . . ? 
O23 Fe1 O32 91.01(7) . . ? 
O43 Fe1 O32 168.39(7) . . ? 
O3 Fe1 O32 90.87(7) . . ? 
O52 Fe1 O32 82.46(6) . . ? 
O23 Fe1 O12 171.35(7) . . ? 
O43 Fe1 O12 89.79(7) . . ? 
O3 Fe1 O12 88.49(7) . . ? 
O52 Fe1 O12 88.00(7) . . ? 
O32 Fe1 O12 81.35(7) . . ? 
C5 N1 N2 105.5(2) . . ? 
C3 N2 N1 111.3(2) . . ? 
C3 N2 C6 129.3(2) . . ? 
N1 N2 C6 119.3(2) . . ? 
O3 C3 N2 123.9(2) . . ? 
O3 C3 C4 129.8(2) . . ? 
N2 C3 C4 106.2(2) . . ? 
C3 O3 Fe1 122.00(16) . . ? 
C3 C4 C12 122.7(2) . . ? 
C3 C4 C5 105.1(2) . . ? 
C12 C4 C5 132.1(3) . . ? 
N1 C5 C4 111.8(2) . . ? 
C11 C6 C7 120.1(3) . . ? 
C11 C6 N2 121.6(2) . . ? 
C7 C6 N2 118.4(3) . . ? 
C8 C7 C6 119.1(3) . . ? 
C9 C8 C7 121.3(3) . . ? 
C8 C9 C10 119.5(3) . . ? 
C9 C10 C11 120.3(3) . . ? 
C6 C11 C10 119.7(3) . . ? 
O12 C12 O13 120.6(2) . . ? 
O12 C12 C4 123.9(3) . . ? 
O13 C12 C4 115.5(2) . . ? 
C12 O12 Fe1 126.21(17) . . ? 
C12 O13 C14 116.9(2) . . ? 
O13 C14 C15 110.1(2) . . ? 
C25 N21 N22 104.3(2) . . ? 
C23 N22 N21 111.9(2) . . ? 
C23 N22 C26 128.2(2) . . ? 
N21 N22 C26 119.5(2) . . ? 
O23 C23 N22 123.1(2) . . ? 
O23 C23 C24 130.8(3) . . ? 
N22 C23 C24 106.1(2) . . ? 
C23 O23 Fe1 120.83(17) . . ? 
C32 C24 C23 123.0(2) . . ? 
C32 C24 C25 132.8(3) . . ? 
C23 C24 C25 104.2(3) . . ? 
N21 C25 C24 113.4(3) . . ? 
C31 C26 C27 120.6(3) . . ? 
C31 C26 N22 120.4(3) . . ? 
C27 C26 N22 119.0(3) . . ? 
C26 C27 C28 119.5(3) . . ? 
C29 C28 C27 119.9(3) . . ? 
C28 C29 C30 120.1(3) . . ? 
C31 C30 C29 120.7(3) . . ? 
C30 C31 C26 119.2(3) . . ? 
O32 C32 O33 120.6(3) . . ? 
O32 C32 C24 123.3(3) . . ? 
O33 C32 C24 116.1(3) . . ? 
C32 O32 Fe1 126.92(19) . . ? 
C32 O33 C34 118.0(4) . . ? 
C32 O33 C34' 115.0(6) . . ? 
O33 C34 C35 105.4(6) . . ? 
O33 C34' C35' 110.2(9) . . ? 
C45 N41 N42 104.74(19) . . ? 
C43 N42 N41 111.79(18) . . ? 
C43 N42 C46 129.6(2) . . ? 
N41 N42 C46 118.5(2) . . ? 
O43 C43 N42 123.7(2) . . ? 
O43 C43 C44 130.4(2) . . ? 
N42 C43 C44 105.9(2) . . ? 
C43 O43 Fe1 123.47(14) . . ? 
C43 C44 C45 105.3(2) . . ? 
C43 C44 C52 122.7(2) . . ? 
C45 C44 C52 132.0(2) . . ? 
N41 C45 C44 112.2(2) . . ? 
C51 C46 C47 120.4(2) . . ? 
C51 C46 N42 120.6(2) . . ? 
C47 C46 N42 119.0(2) . . ? 
C48 C47 C46 119.7(3) . . ? 
C49 C48 C47 120.4(3) . . ? 
C48 C49 C50 120.3(3) . . ? 
C49 C50 C51 120.1(3) . . ? 
C46 C51 C50 119.1(3) . . ? 
O52 C52 O53 120.8(2) . . ? 
O52 C52 C44 123.0(2) . . ? 
O53 C52 C44 116.2(2) . . ? 
C52 O52 Fe1 128.99(16) . . ? 
C52 O53 C54 117.28(18) . . ? 
O53 C54 C55 110.9(2) . . ? 
  
_refine_diff_density_max    0.382 
_refine_diff_density_min   -0.419 
_refine_diff_density_rms    0.057 
  
  
  
#===END

