data_ad2102
_audit_creation_date               2021-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_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. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C20 H24 Fe N6 O4, C24 H20 B'
_chemical_formula_sum              'C44 H44 B Fe N6 O4'
_chemical_formula_weight           787.51
_chemical_melting_point            ?
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'
 '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'
 'Fe' 'Fe' 0.3463 0.8444 '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        'orthorhombic'
_space_group_IT_number             60
_space_group_name_H-M_alt          'P b c n'
_space_group_name_Hall             '-P 2n 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z+1/2'
 '-x, y, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z-1/2'
 'x, -y, z-1/2'
 '-x-1/2, y-1/2, z'

_cell_length_a                     17.0583(7)
_cell_length_b                     15.3458(6)
_cell_length_c                     14.6767(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3842.0(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      7326
_cell_measurement_temperature      65(2)
_cell_measurement_theta_max        23.61
_cell_measurement_theta_min        2.26
_shelx_estimated_absorpt_T_max     0.965
_shelx_estimated_absorpt_T_min     0.856
_exptl_absorpt_coefficient_mu      0.445
_exptl_absorpt_correction_T_max    0.7458
_exptl_absorpt_correction_T_min    0.6096
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1106 before and 0.0811 after correction.
The Ratio of minimum to maximum transmission is 0.8174.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_density_diffrn      1.361
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         column
_exptl_crystal_F_000               1652
_exptl_crystal_size_max            0.36
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1980
_diffrn_reflns_av_unetI/netI       0.1150
_diffrn_reflns_Laue_measured_fraction_full  0.993
_diffrn_reflns_Laue_measured_fraction_max  0.989
_diffrn_reflns_limit_h_max         21
_diffrn_reflns_limit_h_min         -21
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              54808
_diffrn_reflns_point_group_measured_fraction_full  0.993
_diffrn_reflns_point_group_measured_fraction_max  0.989
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           26.022
_diffrn_reflns_theta_min           1.785
_diffrn_ambient_temperature        65(2)
_diffrn_measured_fraction_theta_full  0.993
_diffrn_measured_fraction_theta_max  0.989
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   'curved graphite' 
_diffrn_measurement_device_type   'Bruker Smart APEX II'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  83.33 
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2011
_reflns_number_total               3742
_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_data_collection        'Bruker APEX3'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement   'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics     'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max           0.734
_refine_diff_density_min           -0.689
_refine_diff_density_rms           0.087
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.119
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       259
_refine_ls_number_reflns           3742
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1652
_refine_ls_R_factor_gt             0.0689
_refine_ls_restrained_S_all        1.119
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0235P)²+7.1417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1047
_refine_ls_wR_factor_ref           0.1314
_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, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       ?
_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 0.500000 0.69384(6) 0.250000 0.0231(2) Uani 1 2 d S T P . .
 O1 O 0.42926(17) 0.60491(18) 0.21480(17) 0.0238(7) Uani 1 1 d . . . . .
 O2 O 0.24237(18) 0.62885(19) 0.45076(19) 0.0290(8) Uani 1 1 d . . . . .
 N1 N 0.5722(2) 0.7774(2) 0.3023(2) 0.0231(9) Uani 1 1 d . . . . .
 N2 N 0.6281(2) 0.8290(2) 0.4255(3) 0.0256(10) Uani 1 1 d . . . . .
 H2 H 0.644(3) 0.838(3) 0.482(3) 0.038 Uiso 1 1 d R . . . .
 N3 N 0.4543(2) 0.6984(2) 0.3689(2) 0.0206(8) Uani 1 1 d . . . . .
 C1 C 0.5669(3) 0.7837(3) 0.3930(3) 0.0242(11) Uani 1 1 d . . . . .
 C2 C 0.6401(3) 0.8207(3) 0.2778(3) 0.0283(12) Uani 1 1 d . . . . .
 H2A H 0.659143 0.827064 0.217358 0.034 Uiso 1 1 calc R . . . .
 C3 C 0.6750(3) 0.8526(3) 0.3535(3) 0.0293(12) Uani 1 1 d . . . . .
 H3 H 0.722456 0.884930 0.356393 0.035 Uiso 1 1 calc R . . . .
 C4 C 0.5019(3) 0.7398(3) 0.4415(3) 0.0244(10) Uani 1 1 d . . . . .
 H4A H 0.470262 0.782496 0.476118 0.029 Uiso 1 1 calc R . . . .
 H4B H 0.522408 0.695379 0.484232 0.029 Uiso 1 1 calc R . . . .
 C5 C 0.3857(3) 0.6683(3) 0.3899(3) 0.0248(11) Uani 1 1 d . . . . .
 H5 H 0.367316 0.680680 0.449582 0.030 Uiso 1 1 calc R . . . .
 C6 C 0.3345(3) 0.6184(3) 0.3329(3) 0.0231(11) Uani 1 1 d . . . . .
 C7 C 0.3637(2) 0.5823(3) 0.2495(3) 0.0227(10) Uani 1 1 d . . . . .
 C8 C 0.2590(3) 0.5988(3) 0.3741(3) 0.0243(11) Uani 1 1 d . . . . .
 C9 C 0.1954(3) 0.5462(3) 0.3287(3) 0.0282(12) Uani 1 1 d . . . . .
 H9A H 0.148469 0.546229 0.367138 0.042 Uiso 1 1 calc GR . . . .
 H9B H 0.213603 0.486126 0.320135 0.042 Uiso 1 1 calc GR . . . .
 H9C H 0.182951 0.571886 0.269344 0.042 Uiso 1 1 calc GR . . . .
 C10 C 0.3243(3) 0.5109(3) 0.1977(3) 0.0262(11) Uani 1 1 d . . . . .
 H10A H 0.356278 0.495142 0.144747 0.039 Uiso 1 1 calc GR . . . .
 H10B H 0.272628 0.530809 0.177092 0.039 Uiso 1 1 calc GR . . . .
 H10C H 0.317979 0.459906 0.237217 0.039 Uiso 1 1 calc GR . . . .
 B1 B 0.500000 0.7453(4) 0.750000 0.0229(15) Uani 1 2 d S T P . .
 C11 C 0.5541(3) 0.8048(3) 0.8189(3) 0.0230(10) Uani 1 1 d . . . . .
 C12 C 0.5298(3) 0.8858(3) 0.8530(3) 0.0263(11) Uani 1 1 d . . . . .
 H12 H 0.481118 0.909077 0.833063 0.032 Uiso 1 1 calc R . . . .
 C13 C 0.5744(3) 0.9334(3) 0.9149(3) 0.0311(12) Uani 1 1 d . . . . .
 H13 H 0.555551 0.987847 0.936450 0.037 Uiso 1 1 calc R . . . .
 C14 C 0.6455(3) 0.9023(3) 0.9451(3) 0.0311(12) Uani 1 1 d . . . . .
 H14 H 0.676432 0.935279 0.986492 0.037 Uiso 1 1 calc R . . . .
 C15 C 0.6711(3) 0.8221(3) 0.9142(3) 0.0274(11) Uani 1 1 d . . . . .
 H15 H 0.719803 0.799310 0.934708 0.033 Uiso 1 1 calc R . . . .
 C16 C 0.6258(3) 0.7747(3) 0.8532(3) 0.0274(11) Uani 1 1 d . . . . .
 H16 H 0.644283 0.719312 0.833809 0.033 Uiso 1 1 calc R . . . .
 C17 C 0.5542(3) 0.6855(3) 0.6821(3) 0.0213(10) Uani 1 1 d . . . . .
 C18 C 0.6270(3) 0.7133(3) 0.6501(3) 0.0266(11) Uani 1 1 d . . . . .
 H18 H 0.647018 0.767471 0.671130 0.032 Uiso 1 1 calc R . . . .
 C19 C 0.6720(3) 0.6649(3) 0.5885(3) 0.0283(11) Uani 1 1 d . . . . .
 H19 H 0.721622 0.685822 0.569005 0.034 Uiso 1 1 calc R . . . .
 C20 C 0.6438(3) 0.5867(3) 0.5561(3) 0.0268(11) Uani 1 1 d . . . . .
 H20 H 0.674229 0.553385 0.514584 0.032 Uiso 1 1 calc R . . . .
 C21 C 0.5715(3) 0.5567(3) 0.5841(3) 0.0279(11) Uani 1 1 d . . . . .
 H21 H 0.551310 0.503411 0.560908 0.033 Uiso 1 1 calc R . . . .
 C22 C 0.5282(3) 0.6057(3) 0.6469(3) 0.0251(11) Uani 1 1 d . . . . .
 H22 H 0.478926 0.583764 0.666669 0.030 Uiso 1 1 calc R . . . .


_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 O1 1.893(3) . ?
 Fe1 O1 1.893(3) 3_655 ?
 Fe1 N1 1.937(4) . ?
 Fe1 N1 1.937(4) 3_655 ?
 Fe1 N3 1.912(3) . ?
 Fe1 N3 1.912(3) 3_655 ?
 O1 C7 1.277(5) . ?
 O2 C8 1.249(5) . ?
 N1 C1 1.338(5) . ?
 N1 C2 1.382(5) . ?
 N2 H2 0.88(4) . ?
 N2 C1 1.341(5) . ?
 N2 C3 1.374(5) . ?
 N3 C4 1.483(5) . ?
 N3 C5 1.296(5) . ?
 C1 C4 1.479(6) . ?
 C2 H2A 0.9500 . ?
 C2 C3 1.353(6) . ?
 C3 H3 0.9500 . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C5 H5 0.9500 . ?
 C5 C6 1.431(6) . ?
 C6 C7 1.432(6) . ?
 C6 C8 1.454(6) . ?
 C7 C10 1.494(6) . ?
 C8 C9 1.508(6) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 B1 C11 1.644(6) . ?
 B1 C11 1.644(6) 3_656 ?
 B1 C17 1.641(6) . ?
 B1 C17 1.641(6) 3_656 ?
 C11 C12 1.403(6) . ?
 C11 C16 1.402(6) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.391(6) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.378(6) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.382(6) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.388(6) . ?
 C16 H16 0.9500 . ?
 C17 C18 1.395(6) . ?
 C17 C22 1.401(6) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.400(6) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.376(6) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.379(6) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.401(6) . ?
 C22 H22 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
 O1 Fe1 O1 87.77(17) . 3_655 ?
 O1 Fe1 N1 87.94(13) . 3_655 ?
 O1 Fe1 N1 172.18(13) 3_655 3_655 ?
 O1 Fe1 N1 172.18(13) . . ?
 O1 Fe1 N1 87.94(13) 3_655 . ?
 O1 Fe1 N3 92.12(13) . 3_655 ?
 O1 Fe1 N3 90.90(13) . . ?
 O1 Fe1 N3 90.90(13) 3_655 3_655 ?
 O1 Fe1 N3 92.12(13) 3_655 . ?
 N1 Fe1 N1 97.0(2) . 3_655 ?
 N3 Fe1 N1 94.48(14) . 3_655 ?
 N3 Fe1 N1 94.48(14) 3_655 . ?
 N3 Fe1 N1 82.74(15) . . ?
 N3 Fe1 N1 82.74(15) 3_655 3_655 ?
 N3 Fe1 N3 175.8(2) 3_655 . ?
 C7 O1 Fe1 130.2(3) . . ?
 C1 N1 Fe1 113.5(3) . . ?
 C1 N1 C2 106.3(4) . . ?
 C2 N1 Fe1 138.4(3) . . ?
 C1 N2 H2 131(3) . . ?
 C1 N2 C3 108.5(4) . . ?
 C3 N2 H2 120(3) . . ?
 C4 N3 Fe1 116.6(3) . . ?
 C5 N3 Fe1 124.9(3) . . ?
 C5 N3 C4 118.5(3) . . ?
 N1 C1 N2 109.8(4) . . ?
 N1 C1 C4 119.8(4) . . ?
 N2 C1 C4 130.4(4) . . ?
 N1 C2 H2A 125.4 . . ?
 C3 C2 N1 109.2(4) . . ?
 C3 C2 H2A 125.4 . . ?
 N2 C3 H3 126.9 . . ?
 C2 C3 N2 106.2(4) . . ?
 C2 C3 H3 126.9 . . ?
 N3 C4 H4A 110.7 . . ?
 N3 C4 H4B 110.7 . . ?
 C1 C4 N3 105.1(3) . . ?
 C1 C4 H4A 110.7 . . ?
 C1 C4 H4B 110.7 . . ?
 H4A C4 H4B 108.8 . . ?
 N3 C5 H5 116.5 . . ?
 N3 C5 C6 127.1(4) . . ?
 C6 C5 H5 116.5 . . ?
 C5 C6 C7 119.6(4) . . ?
 C5 C6 C8 114.0(4) . . ?
 C7 C6 C8 125.7(4) . . ?
 O1 C7 C6 122.7(4) . . ?
 O1 C7 C10 113.0(4) . . ?
 C6 C7 C10 124.2(4) . . ?
 O2 C8 C6 120.0(4) . . ?
 O2 C8 C9 115.6(4) . . ?
 C6 C8 C9 124.3(4) . . ?
 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 C10 H10A 109.5 . . ?
 C7 C10 H10B 109.5 . . ?
 C7 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C11 B1 C11 112.6(5) . 3_656 ?
 C17 B1 C11 104.66(19) . 3_656 ?
 C17 B1 C11 111.6(2) 3_656 3_656 ?
 C17 B1 C11 111.6(2) . . ?
 C17 B1 C11 104.66(19) 3_656 . ?
 C17 B1 C17 111.9(5) . 3_656 ?
 C12 C11 B1 123.1(4) . . ?
 C16 C11 B1 121.9(4) . . ?
 C16 C11 C12 114.9(4) . . ?
 C11 C12 H12 118.8 . . ?
 C13 C12 C11 122.5(4) . . ?
 C13 C12 H12 118.8 . . ?
 C12 C13 H13 119.7 . . ?
 C14 C13 C12 120.7(5) . . ?
 C14 C13 H13 119.7 . . ?
 C13 C14 H14 120.7 . . ?
 C13 C14 C15 118.7(4) . . ?
 C15 C14 H14 120.7 . . ?
 C14 C15 H15 119.9 . . ?
 C14 C15 C16 120.2(4) . . ?
 C16 C15 H15 119.9 . . ?
 C11 C16 H16 118.5 . . ?
 C15 C16 C11 123.0(4) . . ?
 C15 C16 H16 118.5 . . ?
 C18 C17 B1 122.3(4) . . ?
 C18 C17 C22 115.2(4) . . ?
 C22 C17 B1 122.3(4) . . ?
 C17 C18 H18 118.6 . . ?
 C17 C18 C19 122.9(4) . . ?
 C19 C18 H18 118.6 . . ?
 C18 C19 H19 120.2 . . ?
 C20 C19 C18 119.6(4) . . ?
 C20 C19 H19 120.2 . . ?
 C19 C20 H20 120.0 . . ?
 C19 C20 C21 120.1(4) . . ?
 C21 C20 H20 120.0 . . ?
 C20 C21 H21 120.4 . . ?
 C20 C21 C22 119.2(4) . . ?
 C22 C21 H21 120.4 . . ?
 C17 C22 C21 123.0(4) . . ?
 C17 C22 H22 118.5 . . ?
 C21 C22 H22 118.5 . . ?

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
  _geom_hbond_publ_flag
 N2 H2 O2 0.88(4) 2.02(5) 2.742(5) 139(4) 4_566 yes

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
 Fe1 O1 C7 C6 -6.6(6) . . . . ?
 Fe1 O1 C7 C10 177.2(3) . . . . ?
 Fe1 N1 C1 N2 167.9(3) . . . . ?
 Fe1 N1 C1 C4 -9.3(5) . . . . ?
 Fe1 N1 C2 C3 -162.9(3) . . . . ?
 Fe1 N3 C4 C1 12.1(4) . . . . ?
 Fe1 N3 C5 C6 7.1(6) . . . . ?
 O1 Fe1 O1 C7 111.4(4) 3_655 . . . ?
 N1 Fe1 O1 C7 -75.2(4) 3_655 . . . ?
 N1 C1 C4 N3 -1.5(5) . . . . ?
 N1 C2 C3 N2 -0.2(5) . . . . ?
 N2 C1 C4 N3 -178.0(4) . . . . ?
 N3 Fe1 O1 C7 19.3(4) . . . . ?
 N3 Fe1 O1 C7 -157.8(4) 3_655 . . . ?
 N3 C5 C6 C7 12.5(7) . . . . ?
 N3 C5 C6 C8 -176.3(4) . . . . ?
 C1 N1 C2 C3 0.0(5) . . . . ?
 C1 N2 C3 C2 0.3(5) . . . . ?
 C2 N1 C1 N2 0.2(5) . . . . ?
 C2 N1 C1 C4 -177.0(4) . . . . ?
 C3 N2 C1 N1 -0.3(5) . . . . ?
 C3 N2 C1 C4 176.5(4) . . . . ?
 C4 N3 C5 C6 -172.9(4) . . . . ?
 C5 N3 C4 C1 -167.8(4) . . . . ?
 C5 C6 C7 O1 -12.9(6) . . . . ?
 C5 C6 C7 C10 162.8(4) . . . . ?
 C5 C6 C8 O2 3.6(6) . . . . ?
 C5 C6 C8 C9 -179.0(4) . . . . ?
 C7 C6 C8 O2 174.2(4) . . . . ?
 C7 C6 C8 C9 -8.4(7) . . . . ?
 C8 C6 C7 O1 177.0(4) . . . . ?
 C8 C6 C7 C10 -7.3(7) . . . . ?
 B1 C11 C12 C13 176.6(4) . . . . ?
 B1 C11 C16 C15 -177.4(3) . . . . ?
 B1 C17 C18 C19 -176.6(3) . . . . ?
 B1 C17 C22 C21 175.5(3) . . . . ?
 C11 B1 C11 C12 33.2(3) 3_656 . . . ?
 C11 B1 C11 C16 -151.7(4) 3_656 . . . ?
 C11 B1 C17 C18 -32.9(5) . . . . ?
 C11 B1 C17 C18 89.1(4) 3_656 . . . ?
 C11 B1 C17 C22 -86.2(5) 3_656 . . . ?
 C11 B1 C17 C22 151.7(4) . . . . ?
 C11 C12 C13 C14 0.4(7) . . . . ?
 C12 C11 C16 C15 -1.9(6) . . . . ?
 C12 C13 C14 C15 -1.2(7) . . . . ?
 C13 C14 C15 C16 0.5(7) . . . . ?
 C14 C15 C16 C11 1.1(7) . . . . ?
 C16 C11 C12 C13 1.2(6) . . . . ?
 C17 B1 C11 C12 -88.2(5) 3_656 . . . ?
 C17 B1 C11 C12 150.5(4) . . . . ?
 C17 B1 C11 C16 -34.3(5) . . . . ?
 C17 B1 C11 C16 86.9(4) 3_656 . . . ?
 C17 B1 C17 C18 -149.8(4) 3_656 . . . ?
 C17 B1 C17 C22 34.8(3) 3_656 . . . ?
 C17 C18 C19 C20 0.8(6) . . . . ?
 C18 C17 C22 C21 -0.1(6) . . . . ?
 C18 C19 C20 C21 0.4(6) . . . . ?
 C19 C20 C21 C22 -1.4(6) . . . . ?
 C20 C21 C22 C17 1.3(6) . . . . ?
 C22 C17 C18 C19 -0.9(6) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_ad2102
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The observed high Rint is attributed to the structural changes that 
the crystal structure underwent when cooling from 120 K down to 65 K.
This structural change included a thermally induced excited spin state trapping
(TIEEST) accompanied by a slight elongation of the crystallographic a axis while 
the crystallographic b and c axes shortened in the expected range for this 
temperature change.
;
# end Validation Reply Form

