data_01
_audit_creation_date               2024-10-28
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C84 H52 Fe2 N12 O'
_chemical_formula_sum              'C84 H52 Fe2 N12 O'
_chemical_formula_weight           1357.07
_chemical_absolute_configuration   ?
_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' 0.0181 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'
 'Fe' 'Fe' -1.1336 3.1974
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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             41
_space_group_name_H-M_alt          'A e a 2'
_space_group_name_Hall             'A 2 -2ac'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 'x, y+1/2, z+1/2'
 '-x, -y+1/2, z+1/2'
 'x+1/2, -y+1, z+1/2'
 '-x+1/2, y+1, z+1/2'

_cell_length_a                     18.0793(11)
_cell_length_b                     24.9505(17)
_cell_length_c                     14.9940(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       6763.6(8)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      4471
_cell_measurement_temperature      302(2)
_cell_measurement_theta_max        68.05
_cell_measurement_theta_min        3.54
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      3.901
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.6435
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1146 before and 0.0863 after correction.
The Ratio of minimum to maximum transmission is 0.8545.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              black
_exptl_crystal_density_diffrn      1.333
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2800
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.14
_exptl_crystal_size_min            0.13
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0823
_diffrn_reflns_av_unetI/netI       0.0786
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         21
_diffrn_reflns_limit_h_min         -21
_diffrn_reflns_limit_k_max         30
_diffrn_reflns_limit_k_min         -30
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              30492
_diffrn_reflns_point_group_measured_fraction_full  0.982
_diffrn_reflns_point_group_measured_fraction_max  0.979
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.573
_diffrn_reflns_theta_min           3.543
_diffrn_ambient_temperature        302.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.882
_reflns_Friedel_fraction_full      0.963
_reflns_Friedel_fraction_max       0.959
_reflns_number_gt                  4428
_reflns_number_total               6105
_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         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_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           0.218
_refine_diff_density_min           -0.546
_refine_diff_density_rms           0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 1592 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.035(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.983
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       447
_refine_ls_number_reflns           6105
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0660
_refine_ls_R_factor_gt             0.0447
_refine_ls_restrained_S_all        0.982
_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)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1020
_refine_ls_wR_factor_ref           0.1141
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C4(H4), C18(H18), C19(H19), C37(H37), C3(H3), C36(H36), C13(H13),
 C8(H8), C35(H35), C9(H9), C34(H34), C26(H26), C42(H42), C28(H28), C39(H39),
 C41(H41), C25(H25), C40(H40), C30(H30), C24(H24), C22(H22), C29(H29), C23(H23),
  C32(H32), C31(H31)
;
_atom_sites_solution_hydrogens     geom
_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 0.40304(3) 0.50512(2) 0.50096(7) 0.04128(19) Uani 1 1 d . . . . .
 O1 O 0.500000 0.500000 0.4984(5) 0.0495(9) Uani 1 2 d S T P . .
 N4 N 0.3686(2) 0.46880(16) 0.3832(3) 0.0459(10) Uani 1 1 d . . . . .
 N3 N 0.3854(3) 0.57824(16) 0.4368(3) 0.0480(10) Uani 1 1 d . . . . .
 N1 N 0.3645(3) 0.43721(17) 0.5654(3) 0.0478(10) Uani 1 1 d . . . . .
 N2 N 0.3850(2) 0.54567(17) 0.6206(3) 0.0486(10) Uani 1 1 d . . . . .
 C38 C 0.3709(3) 0.5635(2) 0.1864(4) 0.0522(14) Uani 1 1 d . . . . .
 C17 C 0.3684(3) 0.4918(2) 0.2997(3) 0.0496(13) Uani 1 1 d . . . . .
 C15 C 0.3838(3) 0.5859(2) 0.3458(3) 0.0514(13) Uani 1 1 d . . . . .
 C20 C 0.3582(3) 0.4149(2) 0.3699(3) 0.0501(13) Uani 1 1 d . . . . .
 C2 C 0.3484(3) 0.3880(2) 0.5284(4) 0.0519(13) Uani 1 1 d . . . . .
 N5 N 0.3606(4) 0.4140(3) 0.9943(4) 0.0904(17) Uani 1 1 d . . . . .
 C21 C 0.4186(4) 0.6945(2) 0.5934(4) 0.0645(16) Uani 1 1 d . . . . .
 C12 C 0.3983(3) 0.6276(2) 0.4745(3) 0.0521(13) Uani 1 1 d . . . . .
 C16 C 0.3742(3) 0.5464(2) 0.2821(3) 0.0491(13) Uani 1 1 d . . . . .
 C11 C 0.4038(3) 0.6380(2) 0.5656(4) 0.0534(13) Uani 1 1 d . . . . .
 C10 C 0.3975(3) 0.5991(2) 0.6328(4) 0.0523(13) Uani 1 1 d . . . . .
 C33 C 0.3648(3) 0.4512(3) 0.8174(4) 0.0579(15) Uani 1 1 d . . . . .
 C5 C 0.3563(3) 0.4297(2) 0.6570(3) 0.0512(13) Uani 1 1 d . . . . .
 C14 C 0.3955(4) 0.6417(2) 0.3272(4) 0.0656(16) Uani 1 1 d . . . . .
 H14 H 0.396260 0.657573 0.271100 0.079 Uiso 1 1 calc R . . . .
 C4 C 0.3338(4) 0.3755(2) 0.6744(4) 0.0621(15) Uani 1 1 d . . . . .
 H4 H 0.324087 0.360750 0.730160 0.075 Uiso 1 1 calc R . . . .
 C27 C 0.3350(4) 0.3198(2) 0.4099(4) 0.0608(15) Uani 1 1 d . . . . .
 C18 C 0.3588(4) 0.4510(2) 0.2332(4) 0.0625(16) Uani 1 1 d . . . . .
 H18 H 0.356792 0.456184 0.171816 0.075 Uiso 1 1 calc R . . . .
 C19 C 0.3531(4) 0.4036(2) 0.2769(4) 0.0655(17) Uani 1 1 d . . . . .
 H19 H 0.346961 0.370024 0.251016 0.079 Uiso 1 1 calc R . . . .
 C37 C 0.3165(3) 0.4714(3) 0.8777(3) 0.0637(15) Uani 1 1 d . . . . .
 H37 H 0.282848 0.497628 0.860287 0.076 Uiso 1 1 calc R . . . .
 C1 C 0.3490(3) 0.3766(2) 0.4371(4) 0.0520(13) Uani 1 1 d . . . . .
 C3 C 0.3292(3) 0.3499(2) 0.5957(4) 0.0606(14) Uani 1 1 d . . . . .
 H3 H 0.316042 0.314237 0.586762 0.073 Uiso 1 1 calc R . . . .
 C36 C 0.3169(4) 0.4531(3) 0.9667(4) 0.0734(17) Uani 1 1 d . . . . .
 H36 H 0.285135 0.469120 1.007527 0.088 Uiso 1 1 calc R . . . .
 C13 C 0.4052(4) 0.6669(2) 0.4053(4) 0.0658(16) Uani 1 1 d . . . . .
 H13 H 0.414650 0.703235 0.413103 0.079 Uiso 1 1 calc R . . . .
 C6 C 0.3675(3) 0.4693(2) 0.7226(4) 0.0534(14) Uani 1 1 d . . . . .
 C8 C 0.3915(4) 0.5646(3) 0.7703(4) 0.0656(18) Uani 1 1 d . . . . .
 H8 H 0.391922 0.560125 0.831906 0.079 Uiso 1 1 calc R . . . .
 C35 C 0.4067(5) 0.3927(3) 0.9343(5) 0.087(2) Uani 1 1 d . . . . .
 H35 H 0.437088 0.364664 0.952292 0.104 Uiso 1 1 calc R . . . .
 C9 C 0.4014(4) 0.6109(2) 0.7265(4) 0.0647(16) Uani 1 1 d . . . . .
 H9 H 0.409202 0.644441 0.751962 0.078 Uiso 1 1 calc R . . . .
 N6 N 0.3630(5) 0.5928(3) 0.0055(5) 0.102(2) Uani 1 1 d . . . . .
 C34 C 0.4119(4) 0.4103(3) 0.8468(4) 0.0719(17) Uani 1 1 d . . . . .
 H34 H 0.446132 0.395060 0.808072 0.086 Uiso 1 1 calc R . . . .
 C7 C 0.3803(3) 0.5231(3) 0.7048(3) 0.0508(13) Uani 1 1 d . . . . .
 C26 C 0.3650(5) 0.7333(3) 0.5865(6) 0.090(2) Uani 1 1 d . . . . .
 H26 H 0.317907 0.724171 0.566781 0.108 Uiso 1 1 calc R . . . .
 C42 C 0.3075(4) 0.5817(4) 0.1488(4) 0.092(2) Uani 1 1 d . . . . .
 H42 H 0.264735 0.584455 0.183013 0.111 Uiso 1 1 calc R . . . .
 C28 C 0.2660(5) 0.3046(3) 0.3804(5) 0.088(2) Uani 1 1 d . . . . .
 H28 H 0.228272 0.329802 0.376091 0.106 Uiso 1 1 calc R . . . .
 C39 C 0.4309(4) 0.5593(4) 0.1307(4) 0.090(2) Uani 1 1 d . . . . .
 H39 H 0.475795 0.546589 0.152254 0.109 Uiso 1 1 calc R . . . .
 C41 C 0.3060(5) 0.5961(4) 0.0595(5) 0.108(3) Uani 1 1 d . . . . .
 H41 H 0.261734 0.609008 0.036347 0.129 Uiso 1 1 calc R . . . .
 C25 C 0.3808(6) 0.7863(3) 0.6090(7) 0.114(3) Uani 1 1 d . . . . .
 H25 H 0.344217 0.812266 0.603257 0.136 Uiso 1 1 calc R . . . .
 C40 C 0.4238(6) 0.5744(4) 0.0413(5) 0.110(3) Uani 1 1 d . . . . .
 H40 H 0.465180 0.571172 0.004823 0.132 Uiso 1 1 calc R . . . .
 C30 C 0.3046(7) 0.2143(3) 0.3648(7) 0.119(3) Uani 1 1 d . . . . .
 H30 H 0.295195 0.179088 0.347922 0.142 Uiso 1 1 calc R . . . .
 C24 C 0.4474(7) 0.8000(3) 0.6384(7) 0.112(3) Uani 1 1 d . . . . .
 H24 H 0.456756 0.835295 0.655014 0.135 Uiso 1 1 calc R . . . .
 C22 C 0.4869(5) 0.7096(3) 0.6225(7) 0.104(3) Uani 1 1 d . . . . .
 H22 H 0.524246 0.684105 0.627951 0.125 Uiso 1 1 calc R . . . .
 C29 C 0.2529(7) 0.2516(3) 0.3570(7) 0.118(3) Uani 1 1 d . . . . .
 H29 H 0.206583 0.242038 0.335354 0.142 Uiso 1 1 calc R . . . .
 C23 C 0.5013(7) 0.7630(4) 0.6443(8) 0.136(4) Uani 1 1 d . . . . .
 H23 H 0.548310 0.773112 0.662957 0.163 Uiso 1 1 calc R . . . .
 C32 C 0.3883(5) 0.2817(3) 0.4177(7) 0.119(4) Uani 1 1 d . . . . .
 H32 H 0.435689 0.290959 0.436179 0.142 Uiso 1 1 calc R . . . .
 C31 C 0.3709(8) 0.2284(4) 0.3974(10) 0.153(5) Uani 1 1 d . . . . .
 H31 H 0.406372 0.202027 0.406837 0.184 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 1.7580(7) . ?
 Fe1 N4 2.080(4) . ?
 Fe1 N3 2.087(4) . ?
 Fe1 N1 2.071(4) . ?
 Fe1 N2 2.085(4) . ?
 N4 C17 1.377(7) . ?
 N4 C20 1.373(6) . ?
 N3 C15 1.380(7) . ?
 N3 C12 1.374(6) . ?
 N1 C2 1.378(6) . ?
 N1 C5 1.393(7) . ?
 N2 C10 1.366(7) . ?
 N2 C7 1.385(7) . ?
 C38 C16 1.499(8) . ?
 C38 C42 1.356(9) . ?
 C38 C39 1.372(9) . ?
 C17 C16 1.393(7) . ?
 C17 C18 1.434(8) . ?
 C15 C16 1.383(7) . ?
 C15 C14 1.435(8) . ?
 C20 C19 1.426(8) . ?
 C20 C1 1.399(7) . ?
 C2 C1 1.399(8) . ?
 C2 C3 1.430(7) . ?
 N5 C36 1.322(9) . ?
 N5 C35 1.336(10) . ?
 C21 C11 1.495(8) . ?
 C21 C26 1.374(9) . ?
 C21 C22 1.362(10) . ?
 C12 C11 1.394(8) . ?
 C12 C13 1.433(8) . ?
 C11 C10 1.404(8) . ?
 C10 C9 1.437(8) . ?
 C33 C37 1.354(8) . ?
 C33 C6 1.492(8) . ?
 C33 C34 1.400(9) . ?
 C5 C4 1.437(8) . ?
 C5 C6 1.409(8) . ?
 C14 C13 1.339(8) . ?
 C4 C3 1.345(8) . ?
 C27 C1 1.495(7) . ?
 C27 C28 1.377(10) . ?
 C27 C32 1.357(10) . ?
 C18 C19 1.357(8) . ?
 C37 C36 1.411(9) . ?
 C6 C7 1.388(8) . ?
 C8 C9 1.341(9) . ?
 C8 C7 1.443(8) . ?
 C35 C34 1.387(9) . ?
 N6 C41 1.312(11) . ?
 N6 C40 1.307(11) . ?
 C26 C25 1.392(10) . ?
 C42 C41 1.387(10) . ?
 C28 C29 1.388(9) . ?
 C39 C40 1.399(10) . ?
 C25 C24 1.328(13) . ?
 C30 C29 1.324(13) . ?
 C30 C31 1.342(15) . ?
 C24 C23 1.345(15) . ?
 C22 C23 1.398(11) . ?
 C32 C31 1.400(12) . ?

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 N4 104.4(2) . . ?
 O1 Fe1 N3 101.89(17) . . ?
 O1 Fe1 N1 106.59(17) . . ?
 O1 Fe1 N2 102.1(2) . . ?
 N4 Fe1 N3 86.80(17) . . ?
 N4 Fe1 N2 153.49(17) . . ?
 N1 Fe1 N4 86.52(17) . . ?
 N1 Fe1 N3 151.52(19) . . ?
 N1 Fe1 N2 86.72(17) . . ?
 N2 Fe1 N3 87.03(16) . . ?
 Fe1 O1 Fe1 177.5(5) . 2_665 ?
 C17 N4 Fe1 126.3(3) . . ?
 C20 N4 Fe1 126.3(3) . . ?
 C20 N4 C17 106.0(4) . . ?
 C15 N3 Fe1 125.5(3) . . ?
 C12 N3 Fe1 124.6(3) . . ?
 C12 N3 C15 106.6(4) . . ?
 C2 N1 Fe1 127.7(4) . . ?
 C2 N1 C5 104.8(4) . . ?
 C5 N1 Fe1 127.3(4) . . ?
 C10 N2 Fe1 124.3(3) . . ?
 C10 N2 C7 106.5(4) . . ?
 C7 N2 Fe1 126.6(4) . . ?
 C42 C38 C16 121.8(6) . . ?
 C42 C38 C39 116.2(6) . . ?
 C39 C38 C16 121.9(6) . . ?
 N4 C17 C16 125.4(5) . . ?
 N4 C17 C18 109.8(5) . . ?
 C16 C17 C18 124.8(5) . . ?
 N3 C15 C16 125.9(5) . . ?
 N3 C15 C14 108.9(5) . . ?
 C16 C15 C14 125.2(5) . . ?
 N4 C20 C19 110.2(5) . . ?
 N4 C20 C1 125.6(5) . . ?
 C1 C20 C19 124.1(5) . . ?
 N1 C2 C1 125.1(5) . . ?
 N1 C2 C3 111.1(5) . . ?
 C1 C2 C3 123.8(5) . . ?
 C36 N5 C35 117.1(6) . . ?
 C26 C21 C11 121.1(6) . . ?
 C22 C21 C11 120.8(6) . . ?
 C22 C21 C26 118.1(6) . . ?
 N3 C12 C11 125.6(5) . . ?
 N3 C12 C13 109.3(5) . . ?
 C11 C12 C13 125.1(5) . . ?
 C17 C16 C38 117.2(5) . . ?
 C15 C16 C38 117.6(5) . . ?
 C15 C16 C17 125.2(5) . . ?
 C12 C11 C21 117.5(5) . . ?
 C12 C11 C10 124.7(5) . . ?
 C10 C11 C21 117.8(5) . . ?
 N2 C10 C11 126.3(5) . . ?
 N2 C10 C9 109.8(5) . . ?
 C11 C10 C9 123.8(5) . . ?
 C37 C33 C6 123.0(6) . . ?
 C37 C33 C34 117.0(6) . . ?
 C34 C33 C6 120.0(6) . . ?
 N1 C5 C4 109.6(5) . . ?
 N1 C5 C6 125.4(5) . . ?
 C6 C5 C4 125.0(5) . . ?
 C13 C14 C15 107.8(5) . . ?
 C3 C4 C5 107.8(5) . . ?
 C28 C27 C1 120.1(6) . . ?
 C32 C27 C1 121.3(6) . . ?
 C32 C27 C28 118.5(6) . . ?
 C19 C18 C17 106.9(5) . . ?
 C18 C19 C20 107.2(5) . . ?
 C33 C37 C36 120.5(6) . . ?
 C20 C1 C2 124.4(5) . . ?
 C20 C1 C27 118.2(5) . . ?
 C2 C1 C27 117.3(5) . . ?
 C4 C3 C2 106.7(5) . . ?
 N5 C36 C37 122.6(6) . . ?
 C14 C13 C12 107.5(5) . . ?
 C5 C6 C33 116.6(5) . . ?
 C7 C6 C33 118.8(5) . . ?
 C7 C6 C5 124.5(5) . . ?
 C9 C8 C7 107.6(5) . . ?
 N5 C35 C34 123.6(7) . . ?
 C8 C9 C10 107.3(5) . . ?
 C40 N6 C41 115.4(7) . . ?
 C35 C34 C33 119.1(7) . . ?
 N2 C7 C6 125.4(5) . . ?
 N2 C7 C8 108.7(5) . . ?
 C6 C7 C8 125.9(5) . . ?
 C21 C26 C25 120.4(8) . . ?
 C38 C42 C41 120.3(7) . . ?
 C27 C28 C29 119.8(8) . . ?
 C38 C39 C40 119.4(8) . . ?
 N6 C41 C42 124.4(8) . . ?
 C24 C25 C26 120.8(8) . . ?
 N6 C40 C39 124.4(8) . . ?
 C29 C30 C31 118.5(8) . . ?
 C25 C24 C23 120.1(8) . . ?
 C21 C22 C23 120.3(9) . . ?
 C30 C29 C28 121.8(10) . . ?
 C24 C23 C22 120.4(10) . . ?
 C27 C32 C31 119.2(9) . . ?
 C30 C31 C32 121.9(10) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
