# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dpndi-fe
_database_code_depnum_ccdc_archive 'CCDC 1945154'
loop_
_audit_author_name
_audit_author_address
'Li menghua'
;Fuzhou University
China
;
_audit_update_record             
;
2019-08-03 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_audit_creation_date             2019-08-03
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.31 svn.r3643 for OlexSys, GUI svn.r5859)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C3 Fe0.5 N3), 2(C12 H7 N2 O2), C3 H7 N O'
_chemical_formula_sum            'C33 H21 Fe N11 O5'
_chemical_formula_weight         707.46
_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'
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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.8757(7)
_cell_length_b                   13.7673(6)
_cell_length_c                   13.9810(6)
_cell_angle_alpha                112.203(4)
_cell_angle_beta                 112.169(5)
_cell_angle_gamma                101.951(4)
_cell_volume                     1940.19(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             724
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.1203
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26813
_diffrn_reflns_theta_full        29.53
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         2.73
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4380
_reflns_number_total             9042
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0004(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         9042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      0.871
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0832P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1669
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N9(H9A), C26(H26), C2(H2), N2(H2A), C30(H30), C1(H1), C21(H21), C20(H20),
 C12(H12), C11(H11), C19(H19), C9(H9), C23(H23), C10(H10), C33(H33)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.5000 0.5000 1.0000 0.03348(19) Uani 1 2 d S . .
Fe1 Fe 1.0000 1.0000 1.0000 0.0558(2) Uani 1 2 d S . .
O2 O 0.5471(2) 0.2727(2) 0.3034(2) 0.0672(7) Uani 1 1 d . . .
O4 O -0.1267(2) 0.6789(2) 0.4713(2) 0.0685(7) Uani 1 1 d . . .
N10 N 0.0697(2) 0.8098(2) 0.5974(2) 0.0481(7) Uani 1 1 d . . .
N1 N 0.4802(3) 0.0873(2) 0.2602(2) 0.0482(7) Uani 1 1 d . . .
O1 O 0.4310(3) -0.0932(2) 0.2300(2) 0.0748(8) Uani 1 1 d . . .
O5 O 0.2686(2) 0.9339(2) 0.7179(2) 0.0804(8) Uani 1 1 d . . .
C4 C 0.4965(3) 0.0173(3) 0.0529(2) 0.0387(7) Uani 1 1 d . . .
C28 C 0.0137(3) 0.9616(2) 0.5197(2) 0.0396(7) Uani 1 1 d . . .
N4 N 0.2585(3) 0.4885(2) 0.8273(3) 0.0622(8) Uani 1 1 d . . .
C5 C 0.4618(3) -0.0650(3) 0.0835(2) 0.0438(7) Uani 1 1 d . . .
C27 C 0.1344(3) 0.9967(3) 0.6105(3) 0.0461(8) Uani 1 1 d . . .
C29 C -0.0789(3) 0.8515(2) 0.4661(3) 0.0430(7) Uani 1 1 d . . .
C14 C 0.3499(3) 0.4927(2) 0.8918(3) 0.0410(7) Uani 1 1 d . . .
N9 N 0.1555(3) 0.5868(3) 0.7120(3) 0.0672(9) Uani 1 1 d . . .
H9A H 0.1721 0.5395 0.7353 0.081 Uiso 1 1 calc R . .
N5 N 0.6404(3) 0.6907(3) 0.9811(3) 0.0688(9) Uani 1 1 d . . .
C3 C 0.4754(3) -0.1345(3) -0.1238(2) 0.0428(7) Uani 1 1 d . . .
C26 C 0.2213(3) 1.1048(3) 0.6633(3) 0.0542(9) Uani 1 1 d . . .
H26 H 0.2995 1.1278 0.7250 0.065 Uiso 1 1 calc R . .
C2 C 0.4427(3) -0.2124(3) -0.0911(3) 0.0470(8) Uani 1 1 d . . .
H2 H 0.4248 -0.2891 -0.1388 0.056 Uiso 1 1 calc R . .
C15 C 0.5875(3) 0.6184(3) 0.9895(3) 0.0434(7) Uani 1 1 d . . .
N3 N 0.5046(3) 0.3228(3) 0.7903(3) 0.0656(8) Uani 1 1 d . . .
C13 C 0.5026(3) 0.3887(3) 0.8687(3) 0.0443(7) Uani 1 1 d . . .
N2 N 0.4733(4) 0.2026(3) 0.5748(3) 0.0796(10) Uani 1 1 d . . .
H2A H 0.4723 0.2282 0.6407 0.095 Uiso 1 1 calc R . .
C24 C -0.0511(3) 0.7725(3) 0.5091(3) 0.0503(8) Uani 1 1 d . . .
C25 C 0.1651(3) 0.9140(3) 0.6476(3) 0.0532(8) Uani 1 1 d . . .
C30 C -0.1930(3) 0.8188(3) 0.3751(3) 0.0510(8) Uani 1 1 d . . .
H30 H -0.2524 0.7451 0.3383 0.061 Uiso 1 1 calc R . .
C7 C 0.5192(3) 0.1741(3) 0.2356(3) 0.0502(8) Uani 1 1 d . . .
C6 C 0.4557(3) -0.0285(3) 0.1948(3) 0.0509(8) Uani 1 1 d . . .
C1 C 0.4357(3) -0.1781(3) 0.0131(3) 0.0490(8) Uani 1 1 d . . .
H1 H 0.4135 -0.2318 0.0347 0.059 Uiso 1 1 calc R . .
C22 C 0.0992(3) 0.7312(3) 0.6363(3) 0.0519(8) Uani 1 1 d . . .
N8 N 1.0862(4) 1.1128(4) 1.2702(4) 0.0971(12) Uani 1 1 d . . .
C8 C 0.4768(3) 0.1244(3) 0.3690(3) 0.0523(9) Uani 1 1 d . . .
C21 C 0.1362(3) 0.6550(3) 0.5796(3) 0.0621(10) Uani 1 1 d . . .
H21 H 0.1421 0.6517 0.5143 0.074 Uiso 1 1 calc R . .
N7 N 0.8847(4) 1.1695(4) 0.9784(4) 0.1055(13) Uani 1 1 d . . .
C18 C 0.9270(4) 1.1049(4) 0.9864(4) 0.0707(11) Uani 1 1 d . . .
C17 C 1.0546(4) 1.0711(4) 1.1695(4) 0.0696(10) Uani 1 1 d . . .
C20 C 0.1652(4) 0.5815(3) 0.6206(4) 0.0673(10) Uani 1 1 d . . .
H20 H 0.1915 0.5287 0.5832 0.081 Uiso 1 1 calc R . .
N6 N 0.7583(4) 0.8415(4) 0.9497(4) 0.1088(14) Uani 1 1 d . . .
C16 C 0.8482(4) 0.9008(4) 0.9684(4) 0.0730(11) Uani 1 1 d . . .
N11 N 0.0453(4) 0.7908(4) 0.2626(4) 0.0982(12) Uani 1 1 d . . .
C12 C 0.3809(4) 0.1463(4) 0.3729(3) 0.0830(13) Uani 1 1 d . . .
H12 H 0.3157 0.1347 0.3047 0.100 Uiso 1 1 calc R . .
C11 C 0.3804(4) 0.1861(4) 0.4791(4) 0.0889(14) Uani 1 1 d . . .
H11 H 0.3145 0.2011 0.4830 0.107 Uiso 1 1 calc R . .
C19 C 0.1219(5) 0.6602(4) 0.7688(4) 0.0938(15) Uani 1 1 d . . .
H19 H 0.1179 0.6622 0.8345 0.113 Uiso 1 1 calc R . .
C9 C 0.5717(4) 0.1417(4) 0.4683(3) 0.0928(15) Uani 1 1 d . . .
H9 H 0.6385 0.1271 0.4665 0.111 Uiso 1 1 calc R . .
C23 C 0.0919(5) 0.7360(4) 0.7322(4) 0.0915(15) Uani 1 1 d . . .
H23 H 0.0673 0.7888 0.7724 0.110 Uiso 1 1 calc R . .
C10 C 0.5668(5) 0.1818(5) 0.5735(4) 0.1021(17) Uani 1 1 d . . .
H10 H 0.6305 0.1937 0.6428 0.123 Uiso 1 1 calc R . .
O3 O 0.1354(5) 0.7397(5) 0.3918(5) 0.181(2) Uani 1 1 d . . .
C32 C -0.0650(5) 0.7662(7) 0.1604(6) 0.164(3) Uani 1 1 d . . .
H32A H -0.0607 0.7291 0.0893 0.246 Uiso 1 1 calc R . .
H32B H -0.0730 0.8366 0.1700 0.246 Uiso 1 1 calc R . .
H32C H -0.1349 0.7165 0.1538 0.246 Uiso 1 1 calc R . .
C33 C 0.0474(6) 0.7176(6) 0.3006(6) 0.124(2) Uani 1 1 d . . .
H33 H -0.0196 0.6473 0.2570 0.149 Uiso 1 1 calc R . .
C31 C 0.1520(6) 0.8983(5) 0.3240(6) 0.129(2) Uani 1 1 d . . .
H31A H 0.1952 0.8915 0.2806 0.194 Uiso 1 1 calc R . .
H31B H 0.2054 0.9146 0.4032 0.194 Uiso 1 1 calc R . .
H31C H 0.1257 0.9594 0.3288 0.194 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
Fe2 C14 1.906(3) 2_667 ?
Fe2 C14 1.906(3) . ?
Fe2 C15 1.870(3) 2_667 ?
Fe2 C15 1.870(3) . ?
Fe2 C13 1.913(3) 2_667 ?
Fe2 C13 1.913(3) . ?
Fe1 C18 1.908(5) 2_777 ?
Fe1 C18 1.908(5) . ?
Fe1 C17 1.943(5) 2_777 ?
Fe1 C17 1.943(5) . ?
Fe1 C16 1.915(4) 2_777 ?
Fe1 C16 1.915(4) . ?
O2 C7 1.200(4) . ?
O4 C24 1.211(4) . ?
N10 C24 1.395(4) . ?
N10 C25 1.385(4) . ?
N10 C22 1.439(4) . ?
N1 C7 1.411(4) . ?
N1 C6 1.396(4) . ?
N1 C8 1.431(4) . ?
O1 C6 1.212(4) . ?
O5 C25 1.214(4) . ?
C4 C4 1.416(5) 2_655 ?
C4 C5 1.404(4) . ?
C4 C3 1.413(4) 2_655 ?
C28 C28 1.413(5) 2_576 ?
C28 C27 1.413(4) . ?
C28 C29 1.414(4) . ?
N4 C14 1.154(4) . ?
C5 C6 1.482(4) . ?
C5 C1 1.372(4) . ?
C27 C26 1.367(4) . ?
C27 C25 1.483(4) . ?
C29 C24 1.471(4) . ?
C29 C30 1.364(4) . ?
N9 H9A 0.8600 . ?
N9 C20 1.306(5) . ?
N9 C19 1.294(5) . ?
N5 C15 1.155(4) . ?
C3 C4 1.413(4) 2_655 ?
C3 C2 1.365(4) . ?
C3 C7 1.483(4) 2_655 ?
C26 H26 0.9300 . ?
C26 C30 1.403(4) 2_576 ?
C2 H2 0.9300 . ?
C2 C1 1.397(4) . ?
N3 C13 1.142(4) . ?
N2 H2A 0.8600 . ?
N2 C11 1.312(5) . ?
N2 C10 1.299(5) . ?
C30 C26 1.403(4) 2_576 ?
C30 H30 0.9300 . ?
C7 C3 1.483(4) 2_655 ?
C1 H1 0.9300 . ?
C22 C21 1.349(5) . ?
C22 C23 1.358(5) . ?
N8 C17 1.156(5) . ?
C8 C12 1.346(5) . ?
C8 C9 1.353(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.388(5) . ?
N7 C18 1.152(5) . ?
C20 H20 0.9300 . ?
N6 C16 1.137(5) . ?
N11 C32 1.441(6) . ?
N11 C33 1.305(6) . ?
N11 C31 1.456(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(5) . ?
C11 H11 0.9300 . ?
C19 H19 0.9300 . ?
C19 C23 1.386(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(5) . ?
C23 H23 0.9300 . ?
C10 H10 0.9300 . ?
O3 C33 1.215(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C14 Fe2 C14 180.000(1) . 2_667 ?
C14 Fe2 C13 89.79(13) . 2_667 ?
C14 Fe2 C13 90.21(13) 2_667 2_667 ?
C14 Fe2 C13 90.21(13) . . ?
C14 Fe2 C13 89.79(13) 2_667 . ?
C15 Fe2 C14 89.69(12) . . ?
C15 Fe2 C14 90.31(12) . 2_667 ?
C15 Fe2 C14 89.69(12) 2_667 2_667 ?
C15 Fe2 C14 90.31(12) 2_667 . ?
C15 Fe2 C15 180.000(1) . 2_667 ?
C15 Fe2 C13 89.74(13) 2_667 . ?
C15 Fe2 C13 90.26(13) 2_667 2_667 ?
C15 Fe2 C13 90.26(13) . . ?
C15 Fe2 C13 89.74(13) . 2_667 ?
C13 Fe2 C13 180.000(1) 2_667 . ?
C18 Fe1 C18 180.000(3) 2_777 . ?
C18 Fe1 C17 90.78(16) 2_777 2_777 ?
C18 Fe1 C17 89.22(16) . 2_777 ?
C18 Fe1 C17 89.22(16) 2_777 . ?
C18 Fe1 C17 90.78(16) . . ?
C18 Fe1 C16 88.25(17) 2_777 2_777 ?
C18 Fe1 C16 91.75(17) 2_777 . ?
C18 Fe1 C16 91.75(17) . 2_777 ?
C18 Fe1 C16 88.25(17) . . ?
C17 Fe1 C17 180.000(1) . 2_777 ?
C16 Fe1 C17 88.65(17) 2_777 2_777 ?
C16 Fe1 C17 91.35(17) . 2_777 ?
C16 Fe1 C17 91.35(17) 2_777 . ?
C16 Fe1 C17 88.65(17) . . ?
C16 Fe1 C16 180.000(1) 2_777 . ?
C24 N10 C22 117.2(3) . . ?
C25 N10 C24 125.9(2) . . ?
C25 N10 C22 116.9(3) . . ?
C7 N1 C8 116.2(3) . . ?
C6 N1 C7 126.3(2) . . ?
C6 N1 C8 117.2(3) . . ?
C5 C4 C4 119.4(3) . 2_655 ?
C5 C4 C3 122.3(3) . 2_655 ?
C3 C4 C4 118.3(3) 2_655 2_655 ?
C28 C28 C27 118.6(3) 2_576 . ?
C28 C28 C29 119.5(3) 2_576 . ?
C27 C28 C29 121.9(3) . . ?
C4 C5 C6 119.4(3) . . ?
C1 C5 C4 120.9(3) . . ?
C1 C5 C6 119.7(3) . . ?
C28 C27 C25 118.7(3) . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 C25 120.5(3) . . ?
C28 C29 C24 119.4(3) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 C24 120.4(3) . . ?
N4 C14 Fe2 179.2(3) . . ?
C20 N9 H9A 118.7 . . ?
C19 N9 H9A 118.7 . . ?
C19 N9 C20 122.6(3) . . ?
C4 C3 C7 119.8(3) 2_655 2_655 ?
C2 C3 C4 120.9(3) . 2_655 ?
C2 C3 C7 119.3(3) . 2_655 ?
C27 C26 H26 119.9 . . ?
C27 C26 C30 120.3(3) . 2_576 ?
C30 C26 H26 119.9 2_576 . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
N5 C15 Fe2 179.0(3) . . ?
N3 C13 Fe2 179.5(3) . . ?
C11 N2 H2A 118.8 . . ?
C10 N2 H2A 118.8 . . ?
C10 N2 C11 122.4(3) . . ?
O4 C24 N10 119.9(3) . . ?
O4 C24 C29 123.3(3) . . ?
N10 C24 C29 116.8(3) . . ?
N10 C25 C27 117.1(3) . . ?
O5 C25 N10 120.0(3) . . ?
O5 C25 C27 122.9(3) . . ?
C29 C30 C26 120.6(3) . 2_576 ?
C29 C30 H30 119.7 . . ?
C26 C30 H30 119.7 2_576 . ?
O2 C7 N1 120.6(3) . . ?
O2 C7 C3 123.9(3) . 2_655 ?
N1 C7 C3 115.5(3) . 2_655 ?
N1 C6 C5 116.5(3) . . ?
O1 C6 N1 120.0(3) . . ?
O1 C6 C5 123.6(3) . . ?
C5 C1 C2 119.7(3) . . ?
C5 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C21 C22 N10 120.4(3) . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 N10 119.4(3) . . ?
C12 C8 N1 119.6(3) . . ?
C12 C8 C9 120.3(3) . . ?
C9 C8 N1 120.0(3) . . ?
C22 C21 H21 120.6 . . ?
C22 C21 C20 118.7(3) . . ?
C20 C21 H21 120.6 . . ?
N7 C18 Fe1 178.9(4) . . ?
N8 C17 Fe1 179.4(5) . . ?
N9 C20 C21 119.8(3) . . ?
N9 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
N6 C16 Fe1 179.7(4) . . ?
C32 N11 C31 119.7(5) . . ?
C33 N11 C32 119.5(5) . . ?
C33 N11 C31 120.8(5) . . ?
C8 C12 H12 120.4 . . ?
C8 C12 C11 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
N2 C11 C12 119.7(4) . . ?
N2 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N9 C19 H19 119.8 . . ?
N9 C19 C23 120.3(4) . . ?
C23 C19 H19 119.8 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(4) . . ?
C10 C9 H9 120.9 . . ?
C22 C23 C19 118.4(4) . . ?
C22 C23 H23 120.8 . . ?
C19 C23 H23 120.8 . . ?
N2 C10 C9 120.1(4) . . ?
N2 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N11 C32 H32A 109.5 . . ?
N11 C32 H32B 109.5 . . ?
N11 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 H33 119.4 . . ?
O3 C33 N11 121.2(6) . . ?
O3 C33 H33 119.4 . . ?
N11 C31 H31A 109.5 . . ?
N11 C31 H31B 109.5 . . ?
N11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
