#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:06:57 +0200 (Mon 05 de Aug de 2024) $
#$Revision: 293862 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/65/7716579.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716579
loop_
_publ_author_name
'Trapali, Adelais'
'Muppal, Mukil'
'Pandey, Satakshi'
'Boillot, Marie-Laure'
'Repain, Vincent'
'Dappe, Yannick J.'
'Dayen, Jean-François'
'Rivière, Eric'
'Guillot, Régis'
'Arrio, Marie-Anne'
'Otero, Edwige'
'Bellec, Amandine'
'Mallah, Talal'
_publ_section_title
;
 Investigation of the spin crossover behaviour of a sublimable Fe(II)-qsal
 complex: from the bulk to a submonolayer on graphene/SiO₂.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12519
_journal_page_last               12526
_journal_paper_doi               10.1039/d4dt01417k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C40 H40 Fe N6 O2), 3(C H4 O) '
_chemical_formula_sum            'C83 H92 Fe2 N12 O7'
_chemical_formula_weight         1481.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.565(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2330(14)
_cell_length_b                   12.8503(18)
_cell_length_c                   25.106(3)
_cell_measurement_reflns_used    2712
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.41
_cell_volume                     3622.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker VENTURE PHOTONIII c7'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1724
_diffrn_reflns_av_unetI/netI     0.1839
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44026
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         1.967
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX4'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       plate
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2623
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          1.592
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1452P)²+0.9146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2350
_refine_ls_wR_factor_ref         0.3161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2644
_reflns_number_total             7289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01417k2.cif
_cod_data_source_block           Fe_qsal-Et2_2_T90K
_cod_depositor_comments
'Adding full bibliography for 7716579--7716580.cif.'
_cod_original_cell_volume        3622.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716579
_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.
;
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.995
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'
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
Fe Fe 0.19395(8) 0.50229(8) 0.34165(4) 0.0656(4) Uani 1 1 d . . . . .
O2 O 0.2301(4) 0.3736(4) 0.37809(17) 0.0669(14) Uani 1 1 d . . . . .
O1 O 0.3538(4) 0.5302(4) 0.32172(18) 0.0722(14) Uani 1 1 d . . . . .
C1 C 0.1101(7) 0.6113(6) 0.4386(3) 0.068(2) Uani 1 1 d . . . . .
C9 C 0.0077(7) 0.5609(6) 0.4184(3) 0.071(2) Uani 1 1 d . . . . .
C36 C 0.2027(6) 0.2761(6) 0.3687(3) 0.0601(19) Uani 1 1 d . . . . .
C29 C 0.0943(6) 0.5810(8) 0.2375(3) 0.070(2) Uani 1 1 d . . . . .
C21 C 0.0920(6) 0.4712(7) 0.2305(4) 0.076(2) Uani 1 1 d . . . . .
C12 C 0.4359(7) 0.5940(7) 0.3426(3) 0.073(2) Uani 1 1 d . . . . .
C31 C 0.1491(6) 0.2447(6) 0.3189(3) 0.067(2) Uani 1 1 d . . . . .
C25 C 0.0554(6) 0.6482(9) 0.1953(4) 0.085(3) Uani 1 1 d . . . . .
C35 C 0.2288(6) 0.2014(6) 0.4062(3) 0.069(2) Uani 1 1 d . . . . .
H00G H 0.265994 0.222581 0.438886 0.083 Uiso 1 1 calc R U . . .
C11 C 0.4172(7) 0.6498(6) 0.3900(3) 0.072(2) Uani 1 1 d . . . . .
C34 C 0.2037(7) 0.0961(7) 0.3990(3) 0.078(2) Uani 1 1 d . . . . .
C2 C 0.1068(8) 0.6654(6) 0.4864(3) 0.090(3) Uani 1 1 d . . . . .
H2 H 0.176650 0.698118 0.500524 0.108 Uiso 1 1 calc R U . . .
C13 C 0.5426(6) 0.6013(7) 0.3165(3) 0.076(2) Uani 1 1 d . . . . .
H13 H 0.553577 0.560740 0.285369 0.092 Uiso 1 1 calc R U . . .
C30 C 0.1189(6) 0.3135(8) 0.2764(3) 0.071(2) Uani 1 1 d . . . . .
H30 H 0.085968 0.283193 0.244827 0.085 Uiso 1 1 calc R U . . .
C32 C 0.1282(7) 0.1365(7) 0.3112(4) 0.083(3) Uani 1 1 d . . . . .
H32 H 0.095990 0.113262 0.277871 0.100 Uiso 1 1 calc R U . . .
C28 C 0.1404(6) 0.7234(8) 0.2931(3) 0.078(2) Uani 1 1 d . . . . .
H28 H 0.170167 0.748421 0.326509 0.094 Uiso 1 1 calc R U . . .
C22 C 0.0545(7) 0.4302(8) 0.1820(4) 0.086(3) Uani 1 1 d . . . . .
H22 H 0.054256 0.357032 0.176426 0.103 Uiso 1 1 calc R U . . .
C5 C -0.1036(8) 0.5671(7) 0.4456(4) 0.083(3) Uani 1 1 d . . . . .
C14 C 0.6342(8) 0.6663(8) 0.3346(4) 0.092(3) Uani 1 1 d . . . . .
C26 C 0.0613(7) 0.7567(9) 0.2060(4) 0.093(3) Uani 1 1 d . . . . .
H26 H 0.034430 0.803895 0.179183 0.112 Uiso 1 1 calc R U . . .
C16 C 0.5133(8) 0.7110(7) 0.4093(4) 0.094(3) Uani 1 1 d . . . . .
H16 H 0.505530 0.746714 0.442123 0.112 Uiso 1 1 calc R U . . .
C33 C 0.1530(8) 0.0647(7) 0.3502(4) 0.087(3) Uani 1 1 d . . . . .
H33 H 0.135740 -0.006705 0.344036 0.104 Uiso 1 1 calc R U . . .
C8 C -0.0808(7) 0.4545(7) 0.3550(3) 0.086(3) Uani 1 1 d . . . . .
H8 H -0.073720 0.413765 0.323672 0.103 Uiso 1 1 calc R U . . .
C10 C 0.3110(7) 0.6485(6) 0.4199(3) 0.080(2) Uani 1 1 d . . . . .
H10 H 0.312494 0.685616 0.452624 0.096 Uiso 1 1 calc R U . . .
C27 C 0.1042(7) 0.7960(7) 0.2537(4) 0.088(3) Uani 1 1 d . . . . .
H27 H 0.109321 0.868830 0.259918 0.106 Uiso 1 1 calc R U . . .
C4 C -0.1021(10) 0.6250(7) 0.4935(4) 0.103(3) Uani 1 1 d . . . . .
H4 H -0.173746 0.632022 0.512414 0.124 Uiso 1 1 calc R U . . .
C3 C 0.0003(11) 0.6716(7) 0.5137(4) 0.103(3) Uani 1 1 d . . . . .
H3 H -0.001772 0.708325 0.546467 0.124 Uiso 1 1 calc R U . . .
C6 C -0.2030(8) 0.5133(8) 0.4238(4) 0.103(3) Uani 1 1 d . . . . .
H6 H -0.277820 0.517419 0.440382 0.124 Uiso 1 1 calc R U . . .
C24 C 0.0152(8) 0.6012(11) 0.1479(4) 0.104(3) Uani 1 1 d . . . . .
H24 H -0.014421 0.643634 0.119493 0.124 Uiso 1 1 calc R U . . .
C7 C -0.1915(7) 0.4567(8) 0.3797(4) 0.104(3) Uani 1 1 d . . . . .
H7 H -0.257131 0.418496 0.365255 0.125 Uiso 1 1 calc R U . . .
C15 C 0.6166(8) 0.7211(8) 0.3826(5) 0.108(3) Uani 1 1 d . . . . .
H15 H 0.677678 0.765368 0.396469 0.130 Uiso 1 1 calc R U . . .
C23 C 0.0175(8) 0.4970(10) 0.1416(4) 0.103(3) Uani 1 1 d . . . . .
H23 H -0.007365 0.468350 0.108266 0.123 Uiso 1 1 calc R U . . .
C19 C 0.7623(8) 0.6123(10) 0.2591(5) 0.135(4) Uani 1 1 d . . . . .
H19A H 0.848803 0.600128 0.255755 0.162 Uiso 1 1 calc R U . . .
H19B H 0.722520 0.543880 0.261779 0.162 Uiso 1 1 calc R U . . .
C37 C 0.1890(10) -0.0854(7) 0.4297(4) 0.113(3) Uani 1 1 d . . . . .
H37A H 0.232147 -0.129313 0.456309 0.136 Uiso 1 1 calc R U . . .
H37B H 0.209378 -0.110872 0.393891 0.136 Uiso 1 1 calc R U . . .
C38 C 0.0593(10) -0.0983(8) 0.4367(4) 0.132(4) Uani 1 1 d . . . . .
H38A H 0.035819 -0.169391 0.426970 0.198 Uiso 1 1 calc R U . . .
H38C H 0.015910 -0.048748 0.413659 0.198 Uiso 1 1 calc R U . . .
H38B H 0.040296 -0.085157 0.473931 0.198 Uiso 1 1 calc R U . . .
N2 N 0.0140(5) 0.5058(5) 0.3729(2) 0.0713(17) Uani 1 1 d . . . . .
N1 N 0.2109(5) 0.6006(5) 0.4063(2) 0.0659(16) Uani 1 1 d . . . . .
C17 C 0.8354(8) 0.7449(9) 0.3289(5) 0.141(5) Uani 1 1 d . . . . .
H17A H 0.912574 0.720850 0.315235 0.169 Uiso 1 1 calc R U . . .
H17B H 0.840286 0.741986 0.368279 0.169 Uiso 1 1 calc R U . . .
C20 C 0.7158(8) 0.6679(10) 0.2115(5) 0.151(5) Uani 1 1 d . . . . .
H20B H 0.735511 0.628651 0.179466 0.227 Uiso 1 1 calc R U . . .
H20C H 0.751931 0.737217 0.210021 0.227 Uiso 1 1 calc R U . . .
H20A H 0.629162 0.674702 0.213453 0.227 Uiso 1 1 calc R U . . .
C18 C 0.8134(10) 0.8556(9) 0.3113(6) 0.168(6) Uani 1 1 d . . . . .
H18B H 0.877426 0.900316 0.325582 0.251 Uiso 1 1 calc R U . . .
H18A H 0.736925 0.879492 0.324698 0.251 Uiso 1 1 calc R U . . .
H18C H 0.811588 0.859102 0.272328 0.251 Uiso 1 1 calc R U . . .
N4 N 0.1344(5) 0.6205(6) 0.2852(3) 0.0722(18) Uani 1 1 d . . . . .
N3 N 0.1319(4) 0.4148(6) 0.2766(2) 0.0648(16) Uani 1 1 d . . . . .
N6 N 0.2307(8) 0.0232(6) 0.4356(3) 0.105(3) Uani 1 1 d D . . . .
N5 N 0.7405(6) 0.6757(7) 0.3094(4) 0.119(3) Uani 1 1 d . . . . .
C40 C 0.2420(12) 0.0698(11) 0.5187(7) 0.200(7) Uani 1 1 d D . . . .
H40A H 0.206065 0.136918 0.509106 0.301 Uiso 1 1 calc R U . . .
H40B H 0.276983 0.073800 0.554843 0.301 Uiso 1 1 calc R U . . .
H40C H 0.180615 0.015538 0.517386 0.301 Uiso 1 1 calc R U . . .
C42 C 0.558(3) 0.315(2) 0.4225(12) 0.214(6) Uani 0.5 1 d D . P A 2
H42A H 0.609077 0.376994 0.422278 0.321 Uiso 0.5 1 calc R U P A 2
H42B H 0.479393 0.333653 0.435075 0.321 Uiso 0.5 1 calc R U P A 2
H42C H 0.550794 0.286587 0.386319 0.321 Uiso 0.5 1 calc R U P A 2
O4 O 0.612(3) 0.2370(19) 0.4579(9) 0.214(6) Uani 0.5 1 d D . P A 2
H400 H 0.616921 0.260822 0.488999 0.321 Uiso 0.5 1 calc R U P A 2
O5 O 0.654(5) 0.200(4) 0.4688(18) 0.214(6) Uani 0.25 1 d D . P B 3
H5A H 0.615626 0.252644 0.459175 0.321 Uiso 0.25 1 calc R U P B 3
C43 C 0.738(5) 0.175(4) 0.430(2) 0.214(6) Uani 0.25 1 d D . P B 3
H43A H 0.725049 0.219750 0.398908 0.321 Uiso 0.25 1 calc R U P B 3
H43B H 0.728075 0.101877 0.419472 0.321 Uiso 0.25 1 calc R U P B 3
H43C H 0.818494 0.185602 0.444893 0.321 Uiso 0.25 1 calc R U P B 3
C44 C 0.511(7) 0.364(5) 0.418(3) 0.214(6) Uani 0.25 1 d D . P C 4
H44A H 0.545061 0.297835 0.430217 0.321 Uiso 0.25 1 calc R U P C 4
H44B H 0.573841 0.416120 0.415337 0.321 Uiso 0.25 1 calc R U P C 4
H44C H 0.472018 0.354083 0.382773 0.321 Uiso 0.25 1 calc R U P C 4
O6 O 0.425(6) 0.399(5) 0.455(2) 0.214(6) Uani 0.25 1 d D . P C 4
H6A H 0.400127 0.347488 0.472225 0.321 Uiso 0.25 1 calc R U P C 4
C39 C 0.3276(13) 0.0464(9) 0.4841(5) 0.157(6) Uani 1 1 d D . . . .
H39A H 0.374877 -0.015658 0.494635 0.188 Uiso 1 1 calc R U . . .
H39B H 0.380754 0.105861 0.476694 0.188 Uiso 1 1 calc R U . . .
O3 O 0.560(2) 0.4405(16) 0.4866(7) 0.214(6) Uani 0.5 1 d D . P D 1
H3A H 0.570484 0.408053 0.515352 0.321 Uiso 0.5 1 calc R U P D 1
C41 C 0.450(3) 0.408(4) 0.4612(16) 0.214(6) Uani 0.5 1 d D . P D 1
H41A H 0.422349 0.343464 0.477988 0.321 Uiso 0.5 1 calc R U P D 1
H41B H 0.462501 0.394847 0.423262 0.321 Uiso 0.5 1 calc R U P D 1
H41C H 0.389679 0.462155 0.464980 0.321 Uiso 0.5 1 calc R U P D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Fe O2 95.6(2) . . ?
O1 Fe N1 91.4(2) . . ?
O2 Fe N1 97.9(2) . . ?
O1 Fe N3 101.1(2) . . ?
O2 Fe N3 88.3(2) . . ?
N1 Fe N3 165.5(2) . . ?
O1 Fe N4 88.4(2) . . ?
O2 Fe N4 165.3(3) . . ?
N1 Fe N4 96.1(3) . . ?
N3 Fe N4 77.0(3) . . ?
O1 Fe N2 166.8(2) . . ?
O2 Fe N2 91.8(2) . . ?
N1 Fe N2 76.8(2) . . ?
N3 Fe N2 89.9(2) . . ?
N4 Fe N2 87.1(2) . . ?
C36 O2 Fe 133.6(5) . . ?
C12 O1 Fe 131.1(4) . . ?
C2 C1 C9 120.1(7) . . ?
C2 C1 N1 125.7(8) . . ?
C9 C1 N1 114.1(7) . . ?
N2 C9 C1 119.1(6) . . ?
N2 C9 C5 119.8(8) . . ?
C1 C9 C5 121.0(8) . . ?
O2 C36 C35 120.1(7) . . ?
O2 C36 C31 121.2(8) . . ?
C35 C36 C31 118.7(7) . . ?
N4 C29 C21 118.8(8) . . ?
N4 C29 C25 121.0(9) . . ?
C21 C29 C25 120.3(9) . . ?
C22 C21 C29 119.4(8) . . ?
C22 C21 N3 127.1(9) . . ?
C29 C21 N3 113.5(8) . . ?
O1 C12 C13 117.0(7) . . ?
O1 C12 C11 121.9(6) . . ?
C13 C12 C11 121.1(8) . . ?
C30 C31 C32 118.1(8) . . ?
C30 C31 C36 124.6(7) . . ?
C32 C31 C36 117.3(8) . . ?
C24 C25 C26 126.7(11) . . ?
C24 C25 C29 117.2(10) . . ?
C26 C25 C29 116.1(10) . . ?
C36 C35 C34 123.5(8) . . ?
C12 C11 C16 116.3(7) . . ?
C12 C11 C10 125.7(8) . . ?
C16 C11 C10 118.0(8) . . ?
N6 C34 C35 123.2(9) . . ?
N6 C34 C33 118.7(9) . . ?
C35 C34 C33 118.1(8) . . ?
C1 C2 C3 119.7(9) . . ?
C12 C13 C14 121.8(8) . . ?
N3 C30 C31 126.3(8) . . ?
C33 C32 C31 122.1(8) . . ?
N4 C28 C27 122.4(8) . . ?
C21 C22 C23 119.1(10) . . ?
C6 C5 C4 125.4(8) . . ?
C6 C5 C9 118.3(8) . . ?
C4 C5 C9 116.2(9) . . ?
N5 C14 C13 123.2(10) . . ?
N5 C14 C15 119.5(10) . . ?
C13 C14 C15 117.2(8) . . ?
C27 C26 C25 122.6(9) . . ?
C15 C16 C11 122.6(9) . . ?
C32 C33 C34 120.3(8) . . ?
N2 C8 C7 123.7(8) . . ?
N1 C10 C11 126.0(8) . . ?
C26 C27 C28 117.0(9) . . ?
C3 C4 C5 122.1(8) . . ?
C4 C3 C2 120.8(9) . . ?
C7 C6 C5 119.8(8) . . ?
C23 C24 C25 121.4(10) . . ?
C6 C7 C8 119.0(9) . . ?
C16 C15 C14 120.8(9) . . ?
C24 C23 C22 122.5(10) . . ?
C20 C19 N5 110.5(10) . . ?
N6 C37 C38 113.8(9) . . ?
C8 N2 C9 119.3(6) . . ?
C8 N2 Fe 127.8(5) . . ?
C9 N2 Fe 112.6(5) . . ?
C10 N1 C1 119.7(7) . . ?
C10 N1 Fe 123.4(5) . . ?
C1 N1 Fe 116.9(5) . . ?
N5 C17 C18 111.3(9) . . ?
C28 N4 C29 120.8(8) . . ?
C28 N4 Fe 125.5(6) . . ?
C29 N4 Fe 113.7(6) . . ?
C30 N3 C21 117.9(7) . . ?
C30 N3 Fe 125.0(6) . . ?
C21 N3 Fe 116.8(6) . . ?
C34 N6 C37 121.7(8) . . ?
C34 N6 C39 121.1(8) . . ?
C37 N6 C39 116.6(8) . . ?
C14 N5 C17 122.3(10) . . ?
C14 N5 C19 119.7(9) . . ?
C17 N5 C19 118.0(8) . . ?
C40 C39 N6 92.7(12) . . ?
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
Fe O1 1.911(5) . ?
Fe O2 1.927(5) . ?
Fe N1 2.061(6) . ?
Fe N3 2.086(6) . ?
Fe N4 2.170(7) . ?
Fe N2 2.188(5) . ?
O2 C36 1.310(8) . ?
O1 C12 1.331(8) . ?
C1 C2 1.390(10) . ?
C1 C9 1.403(10) . ?
C1 N1 1.417(8) . ?
C9 N2 1.348(9) . ?
C9 C5 1.444(10) . ?
C36 C35 1.370(10) . ?
C36 C31 1.431(10) . ?
C29 N4 1.365(9) . ?
C29 C21 1.423(11) . ?
C29 C25 1.427(11) . ?
C21 C22 1.382(11) . ?
C21 N3 1.428(10) . ?
C12 C13 1.385(9) . ?
C12 C11 1.409(10) . ?
C31 C30 1.419(11) . ?
C31 C32 1.423(11) . ?
C25 C24 1.398(13) . ?
C25 C26 1.421(13) . ?
C35 C34 1.394(11) . ?
C11 C16 1.410(11) . ?
C11 C10 1.427(10) . ?
C34 N6 1.342(10) . ?
C34 C33 1.396(11) . ?
C2 C3 1.397(11) . ?
C13 C14 1.392(11) . ?
C30 N3 1.309(10) . ?
C32 C33 1.368(11) . ?
C28 N4 1.339(10) . ?
C28 C27 1.412(11) . ?
C22 C23 1.383(13) . ?
C5 C6 1.411(13) . ?
C5 C4 1.413(12) . ?
C14 N5 1.372(10) . ?
C14 C15 1.415(12) . ?
C26 C27 1.376(12) . ?
C16 C15 1.362(12) . ?
C8 N2 1.320(10) . ?
C8 C7 1.405(10) . ?
C10 N1 1.319(9) . ?
C4 C3 1.380(13) . ?
C6 C7 1.333(13) . ?
C24 C23 1.349(13) . ?
C19 C20 1.475(13) . ?
C19 N5 1.527(13) . ?
C37 N6 1.479(11) . ?
C37 C38 1.482(13) . ?
C17 N5 1.463(13) . ?
C17 C18 1.508(13) . ?
N6 C39 1.637(13) . ?
C40 C39 1.349(12) . ?
C42 O4 1.457(18) . ?
O5 C43 1.41(2) . ?
C44 O6 1.43(2) . ?
O3 C41 1.440(19) . ?
