# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ldskk170703
_database_code_depnum_ccdc_archive 'CCDC 1560719'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 Fe N10 O4, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H29 B2 F8 Fe N11 O4'
_chemical_formula_weight         837.11

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'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6227(2)
_cell_length_b                   23.8289(5)
_cell_length_c                   16.4258(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.5080(10)
_cell_angle_gamma                90
_cell_volume                     3618.49(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8163
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      66.71

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.190
_shelx_estimated_absorpt_T_min   0.421
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'Cu-ImuS microfocus tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35870
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.605
_diffrn_reflns_theta_max         66.789
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             6342
_reflns_number_gt                5023
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0642P)²+6.1915P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6342
_refine_ls_number_parameters     520
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_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
C1 C 0.6081(4) 0.91200(15) 0.1455(3) 0.0353(9) Uani 1 1 d . . . . .
H1 H 0.5127 0.9106 0.0937 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7162(4) 0.94881(16) 0.1534(3) 0.0406(9) Uani 1 1 d . . . . .
H2 H 0.7079 0.9764 0.1092 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8352(4) 0.93728(15) 0.2368(3) 0.0372(9) Uani 1 1 d . . . . .
H3 H 0.9265 0.9554 0.2625 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8753(4) 0.86692(14) 0.3622(2) 0.0266(7) Uani 1 1 d . . . . .
C5 C 1.0131(4) 0.87905(15) 0.4320(2) 0.0291(8) Uani 1 1 d . . . . .
H5 H 1.0686 0.9081 0.4255 0.035 Uiso 1 1 calc R U . . .
C6 C 1.0671(4) 0.84658(14) 0.5126(2) 0.0279(8) Uani 1 1 d . . . . .
C7 C 0.9839(4) 0.80464(14) 0.5225(2) 0.0265(7) Uani 1 1 d . . . . .
H7 H 1.0204 0.7827 0.5778 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8471(4) 0.79652(13) 0.4489(2) 0.0242(7) Uani 1 1 d . . . . .
C9 C 0.7465(4) 0.71749(14) 0.5027(3) 0.0322(8) Uani 1 1 d . . . . .
H9 H 0.8264 0.7081 0.5619 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6143(4) 0.69200(16) 0.4596(3) 0.0373(9) Uani 1 1 d . . . . .
H10 H 0.5841 0.6613 0.4828 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5317(4) 0.72018(15) 0.3743(3) 0.0331(8) Uani 1 1 d . . . . .
H11 H 0.4343 0.7114 0.3298 0.040 Uiso 1 1 calc R U . . .
C12 C 1.2158(4) 0.85689(16) 0.5932(3) 0.0327(8) Uani 1 1 d . . . . .
C13 C 1.4102(4) 0.9228(2) 0.6531(3) 0.0553(12) Uani 1 1 d . . . . .
H13A H 1.4709 0.9387 0.6285 0.066 Uiso 1 1 calc R U . . .
H13B H 1.4644 0.8919 0.6967 0.066 Uiso 1 1 calc R U . . .
C14 C 1.3757(7) 0.9667(3) 0.7026(5) 0.093(2) Uani 1 1 d . . . . .
H14A H 1.4656 0.9815 0.7545 0.139 Uiso 1 1 calc R U . . .
H14B H 1.3161 0.9506 0.7271 0.139 Uiso 1 1 calc R U . . .
H14C H 1.3225 0.9972 0.6591 0.139 Uiso 1 1 calc R U . . .
C15 C 0.6751(4) 0.72206(15) 0.1812(3) 0.0344(8) Uani 1 1 d . . . . .
H15 H 0.7736 0.7150 0.2254 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5936(5) 0.69138(16) 0.0980(3) 0.0394(9) Uani 1 1 d . . . . .
H16 H 0.6259 0.6604 0.0769 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4603(4) 0.71484(15) 0.0543(3) 0.0330(8) Uani 1 1 d . . . . .
H17 H 0.3812 0.7036 -0.0040 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3515(4) 0.79265(13) 0.1045(2) 0.0253(7) Uani 1 1 d . . . . .
C19 C 0.2140(4) 0.79942(14) 0.0304(2) 0.0268(7) Uani 1 1 d . . . . .
H19 H 0.1792 0.7772 -0.0245 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1275(4) 0.84034(14) 0.0395(2) 0.0282(7) Uani 1 1 d . . . . .
C21 C 0.1766(4) 0.87129(14) 0.1212(2) 0.0281(7) Uani 1 1 d . . . . .
H21 H 0.1175 0.8988 0.1279 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3151(4) 0.86036(14) 0.1922(2) 0.0254(7) Uani 1 1 d . . . . .
C23 C 0.3412(4) 0.92361(15) 0.3233(3) 0.0348(8) Uani 1 1 d . . . . .
H23 H 0.2464 0.9383 0.2997 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4579(4) 0.93437(16) 0.4082(3) 0.0380(9) Uani 1 1 d . . . . .
H24 H 0.4610 0.9582 0.4555 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5726(4) 0.90337(15) 0.4121(2) 0.0326(8) Uani 1 1 d . . . . .
H25 H 0.6681 0.9030 0.4639 0.039 Uiso 1 1 calc R U . . .
C26 C -0.0174(4) 0.85212(16) -0.0432(3) 0.0335(8) Uani 1 1 d . . . . .
C27 C -0.2028(5) 0.92078(19) -0.1148(3) 0.0563(12) Uani 1 1 d D . . . .
H27A H -0.2800 0.8923 -0.1336 0.068 Uiso 0.5 1 calc R U P A 1
H27B H -0.1888 0.9291 -0.1689 0.068 Uiso 0.5 1 calc R U P A 1
H27C H -0.2872 0.9047 -0.1129 0.068 Uiso 0.5 1 calc R U P B 2
H27D H -0.2072 0.9093 -0.1741 0.068 Uiso 0.5 1 calc R U P B 2
C28 C -0.2409(18) 0.9751(6) -0.0788(12) 0.074(4) Uani 0.5 1 d D . P C 1
H28A H -0.2616 0.9654 -0.0286 0.112 Uiso 0.5 1 calc R U P C 1
H28B H -0.3261 0.9928 -0.1303 0.112 Uiso 0.5 1 calc R U P C 1
H28C H -0.1590 1.0011 -0.0548 0.112 Uiso 0.5 1 calc R U P C 1
C28B C -0.2027(18) 0.9828(5) -0.1078(12) 0.074(4) Uani 0.5 1 d D . P C 2
H28D H -0.2025 0.9934 -0.0501 0.112 Uiso 0.5 1 calc R U P C 2
H28E H -0.2893 0.9980 -0.1618 0.112 Uiso 0.5 1 calc R U P C 2
H28F H -0.1162 0.9979 -0.1069 0.112 Uiso 0.5 1 calc R U P C 2
C29 C 0.8711(5) 0.1442(2) 0.2072(3) 0.0495(11) Uani 1 1 d . . . . .
H29A H 0.9474 0.1571 0.1945 0.074 Uiso 1 1 calc R U . . .
H29B H 0.9134 0.1201 0.2627 0.074 Uiso 1 1 calc R U . . .
H29C H 0.8251 0.1768 0.2183 0.074 Uiso 1 1 calc R U . . .
C30 C 0.7653(6) 0.1133(2) 0.1286(4) 0.0570(12) Uani 1 1 d . . . . .
N1 N 0.6576(3) 0.87924(12) 0.2206(2) 0.0282(6) Uani 1 1 d . . . . .
N2 N 0.7988(3) 0.89501(12) 0.2764(2) 0.0298(7) Uani 1 1 d . . . . .
N3 N 0.7951(3) 0.82628(11) 0.37005(19) 0.0251(6) Uani 1 1 d . . . . .
N4 N 0.7417(3) 0.75895(11) 0.44438(19) 0.0261(6) Uani 1 1 d . . . . .
N5 N 0.6085(3) 0.76059(11) 0.36445(19) 0.0260(6) Uani 1 1 d . . . . .
N6 N 0.5953(3) 0.76206(12) 0.1891(2) 0.0288(6) Uani 1 1 d . . . . .
N7 N 0.4607(3) 0.75753(11) 0.10940(19) 0.0278(6) Uani 1 1 d . . . . .
N8 N 0.4008(3) 0.82256(11) 0.18408(19) 0.0238(6) Uani 1 1 d . . . . .
N9 N 0.3865(3) 0.88776(12) 0.27873(19) 0.0271(6) Uani 1 1 d . . . . .
N10 N 0.5300(3) 0.87471(11) 0.33409(19) 0.0266(6) Uani 1 1 d . . . . .
N11 N 0.6815(6) 0.0893(2) 0.0657(4) 0.102(2) Uani 1 1 d . . . . .
O1 O 1.2721(3) 0.82809(12) 0.66201(19) 0.0436(7) Uani 1 1 d . . . . .
O2 O 1.2755(3) 0.90170(12) 0.5767(2) 0.0469(7) Uani 1 1 d . . . . .
O3 O -0.0783(3) 0.82124(12) -0.10909(18) 0.0436(7) Uani 1 1 d . . . . .
O4 O -0.0679(3) 0.90148(11) -0.03464(19) 0.0444(7) Uani 1 1 d . . . . .
B1 B 0.0916(4) 0.79781(18) 0.2760(3) 0.0295(9) Uani 1 1 d . . . . .
B2 B 0.8373(5) 0.54218(19) 0.1388(3) 0.0426(11) Uani 1 1 d . . . . .
F1 F 0.0297(6) 0.77089(18) 0.1939(3) 0.0739(12) Uani 0.65 1 d . . P D 1
F2 F 0.2387(4) 0.78786(18) 0.3194(4) 0.0726(12) Uani 0.65 1 d . . P D 1
F3 F 0.0435(6) 0.77585(16) 0.3344(3) 0.0670(11) Uani 0.65 1 d . . P D 1
F1B F -0.0450(10) 0.7769(3) 0.2495(5) 0.0739(12) Uani 0.35 1 d . . P D 2
F2B F 0.1368(9) 0.7734(3) 0.2171(7) 0.0726(12) Uani 0.35 1 d . . P D 2
F3B F 0.1782(11) 0.7852(3) 0.3627(6) 0.0670(11) Uani 0.35 1 d . . P D 2
F4 F 0.0689(3) 0.85453(9) 0.26234(18) 0.0526(6) Uani 1 1 d . . . . .
F5 F 0.8838(3) 0.58518(13) 0.1064(2) 0.0853(11) Uani 1 1 d . . . . .
F6 F 0.9296(3) 0.53064(13) 0.23181(18) 0.0663(8) Uani 1 1 d . . . . .
F7 F 0.7046(3) 0.55757(12) 0.1298(2) 0.0736(8) Uani 1 1 d . . . . .
F8 F 0.8144(4) 0.49444(12) 0.0873(2) 0.0781(9) Uani 1 1 d . . . . .
Fe1 Fe 0.59786(5) 0.81949(2) 0.27656(4) 0.02354(16) Uani 1 1 d . . . . .


_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
C1 N1 1.330(4) . ?
C1 C2 1.399(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.355(4) . ?
C3 H3 0.9500 . ?
C4 N3 1.337(4) . ?
C4 C5 1.373(5) . ?
C4 N2 1.402(4) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(5) . ?
C6 C12 1.500(5) . ?
C7 C8 1.372(5) . ?
C7 H7 0.9500 . ?
C8 N3 1.334(4) . ?
C8 N4 1.407(4) . ?
C9 N4 1.359(4) . ?
C9 C10 1.365(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(5) . ?
C10 H10 0.9500 . ?
C11 N5 1.322(4) . ?
C11 H11 0.9500 . ?
C12 O1 1.200(4) . ?
C12 O2 1.336(5) . ?
C13 O2 1.452(5) . ?
C13 C14 1.477(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N6 1.324(4) . ?
C15 C16 1.409(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.353(5) . ?
C16 H16 0.9500 . ?
C17 N7 1.360(4) . ?
C17 H17 0.9500 . ?
C18 N8 1.347(4) . ?
C18 C19 1.375(5) . ?
C18 N7 1.400(4) . ?
C19 C20 1.397(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 C26 1.495(5) . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 N8 1.334(4) . ?
C22 N9 1.400(4) . ?
C23 N9 1.358(4) . ?
C23 C24 1.358(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(5) . ?
C24 H24 0.9500 . ?
C25 N10 1.320(4) . ?
C25 H25 0.9500 . ?
C26 O3 1.200(4) . ?
C26 O4 1.329(5) . ?
C27 O4 1.463(5) . ?
C27 C28B 1.482(13) . ?
C27 C28 1.557(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C30 1.431(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N11 1.131(6) . ?
N1 N2 1.370(4) . ?
N1 Fe1 1.962(3) . ?
N3 Fe1 1.899(3) . ?
N4 N5 1.377(4) . ?
N5 Fe1 1.976(3) . ?
N6 N7 1.388(4) . ?
N6 Fe1 1.975(3) . ?
N8 Fe1 1.887(3) . ?
N9 N10 1.372(4) . ?
N10 Fe1 1.953(3) . ?
B1 F3B 1.294(10) . ?
B1 F1 1.338(6) . ?
B1 F4 1.372(5) . ?
B1 F2 1.381(6) . ?
B1 F1B 1.387(10) . ?
B1 F3 1.392(5) . ?
B1 F2B 1.401(11) . ?
B2 F5 1.355(5) . ?
B2 F8 1.366(6) . ?
B2 F6 1.377(5) . ?
B2 F7 1.393(6) . ?

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
N1 C1 C2 110.5(3) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C3 C2 C1 106.3(3) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
N2 C3 C2 106.9(3) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N3 C4 C5 122.7(3) . . ?
N3 C4 N2 111.2(3) . . ?
C5 C4 N2 126.2(3) . . ?
C4 C5 C6 116.6(3) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 H5 121.7 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 C12 120.7(3) . . ?
C7 C6 C12 117.8(3) . . ?
C8 C7 C6 117.1(3) . . ?
C8 C7 H7 121.5 . . ?
C6 C7 H7 121.5 . . ?
N3 C8 C7 122.2(3) . . ?
N3 C8 N4 110.5(3) . . ?
C7 C8 N4 127.3(3) . . ?
N4 C9 C10 106.6(3) . . ?
N4 C9 H9 126.7 . . ?
C10 C9 H9 126.7 . . ?
C9 C10 C11 106.4(3) . . ?
C9 C10 H10 126.8 . . ?
C11 C10 H10 126.8 . . ?
N5 C11 C10 110.5(3) . . ?
N5 C11 H11 124.8 . . ?
C10 C11 H11 124.8 . . ?
O1 C12 O2 125.6(3) . . ?
O1 C12 C6 123.9(3) . . ?
O2 C12 C6 110.5(3) . . ?
O2 C13 C14 108.4(4) . . ?
O2 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O2 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 C16 110.6(3) . . ?
N6 C15 H15 124.7 . . ?
C16 C15 H15 124.7 . . ?
C17 C16 C15 106.4(3) . . ?
C17 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?
C16 C17 N7 107.2(3) . . ?
C16 C17 H17 126.4 . . ?
N7 C17 H17 126.4 . . ?
N8 C18 C19 122.2(3) . . ?
N8 C18 N7 110.2(3) . . ?
C19 C18 N7 127.6(3) . . ?
C18 C19 C20 117.1(3) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 C26 120.5(3) . . ?
C19 C20 C26 118.1(3) . . ?
C22 C21 C20 117.0(3) . . ?
C22 C21 H21 121.5 . . ?
C20 C21 H21 121.5 . . ?
N8 C22 C21 122.6(3) . . ?
N8 C22 N9 111.2(3) . . ?
C21 C22 N9 126.1(3) . . ?
N9 C23 C24 106.6(3) . . ?
N9 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
C23 C24 C25 106.3(3) . . ?
C23 C24 H24 126.8 . . ?
C25 C24 H24 126.8 . . ?
N10 C25 C24 110.8(3) . . ?
N10 C25 H25 124.6 . . ?
C24 C25 H25 124.6 . . ?
O3 C26 O4 124.9(3) . . ?
O3 C26 C20 124.1(4) . . ?
O4 C26 C20 111.0(3) . . ?
O4 C27 C28B 106.3(8) . . ?
O4 C27 C28 104.0(7) . . ?
O4 C27 H27A 111.0 . . ?
C28 C27 H27A 111.0 . . ?
O4 C27 H27B 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
O4 C27 H27C 110.5 . . ?
C28B C27 H27C 110.5 . . ?
O4 C27 H27D 110.5 . . ?
C28B C27 H27D 110.5 . . ?
H27C C27 H27D 108.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C30 C29 179.1(5) . . ?
C1 N1 N2 105.2(3) . . ?
C1 N1 Fe1 142.1(3) . . ?
N2 N1 Fe1 112.7(2) . . ?
C3 N2 N1 111.1(3) . . ?
C3 N2 C4 132.6(3) . . ?
N1 N2 C4 116.3(3) . . ?
C8 N3 C4 120.0(3) . . ?
C8 N3 Fe1 120.2(2) . . ?
C4 N3 Fe1 119.0(2) . . ?
C9 N4 N5 110.9(3) . . ?
C9 N4 C8 132.3(3) . . ?
N5 N4 C8 116.7(3) . . ?
C11 N5 N4 105.6(3) . . ?
C11 N5 Fe1 142.1(3) . . ?
N4 N5 Fe1 112.26(19) . . ?
C15 N6 N7 105.3(3) . . ?
C15 N6 Fe1 142.2(3) . . ?
N7 N6 Fe1 112.3(2) . . ?
C17 N7 N6 110.5(3) . . ?
C17 N7 C18 132.7(3) . . ?
N6 N7 C18 116.5(3) . . ?
C22 N8 C18 119.7(3) . . ?
C22 N8 Fe1 119.1(2) . . ?
C18 N8 Fe1 120.5(2) . . ?
C23 N9 N10 111.0(3) . . ?
C23 N9 C22 133.0(3) . . ?
N10 N9 C22 115.9(3) . . ?
C25 N10 N9 105.3(3) . . ?
C25 N10 Fe1 141.9(3) . . ?
N9 N10 Fe1 112.7(2) . . ?
C12 O2 C13 117.8(3) . . ?
C26 O4 C27 116.8(3) . . ?
F3B B1 F4 112.4(5) . . ?
F1 B1 F4 110.4(4) . . ?
F1 B1 F2 107.9(4) . . ?
F4 B1 F2 108.5(3) . . ?
F3B B1 F1B 109.2(6) . . ?
F4 B1 F1B 103.3(4) . . ?
F1 B1 F3 110.5(4) . . ?
F4 B1 F3 112.9(3) . . ?
F2 B1 F3 106.6(4) . . ?
F3B B1 F2B 111.4(6) . . ?
F4 B1 F2B 112.9(4) . . ?
F1B B1 F2B 107.2(6) . . ?
F5 B2 F8 112.0(4) . . ?
F5 B2 F6 112.9(4) . . ?
F8 B2 F6 109.5(4) . . ?
F5 B2 F7 107.8(4) . . ?
F8 B2 F7 106.9(4) . . ?
F6 B2 F7 107.5(4) . . ?
N8 Fe1 N3 172.87(12) . . ?
N8 Fe1 N10 80.56(11) . . ?
N3 Fe1 N10 94.27(12) . . ?
N8 Fe1 N1 94.67(12) . . ?
N3 Fe1 N1 80.45(12) . . ?
N10 Fe1 N1 91.11(12) . . ?
N8 Fe1 N6 80.16(12) . . ?
N3 Fe1 N6 105.17(12) . . ?
N10 Fe1 N6 160.53(12) . . ?
N1 Fe1 N6 93.08(12) . . ?
N8 Fe1 N5 104.90(11) . . ?
N3 Fe1 N5 80.01(11) . . ?
N10 Fe1 N5 91.54(11) . . ?
N1 Fe1 N5 160.43(12) . . ?
N6 Fe1 N5 90.84(11) . . ?

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
N1 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 N2 0.3(4) . . . . ?
N3 C4 C5 C6 0.2(5) . . . . ?
N2 C4 C5 C6 178.5(3) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C4 C5 C6 C12 -179.4(3) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C12 C6 C7 C8 178.7(3) . . . . ?
C6 C7 C8 N3 1.3(5) . . . . ?
C6 C7 C8 N4 -176.7(3) . . . . ?
N4 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 N5 0.5(4) . . . . ?
C5 C6 C12 O1 -174.9(3) . . . . ?
C7 C6 C12 O1 7.0(5) . . . . ?
C5 C6 C12 O2 4.4(5) . . . . ?
C7 C6 C12 O2 -173.7(3) . . . . ?
N6 C15 C16 C17 0.8(4) . . . . ?
C15 C16 C17 N7 -0.7(4) . . . . ?
N8 C18 C19 C20 2.1(5) . . . . ?
N7 C18 C19 C20 -175.1(3) . . . . ?
C18 C19 C20 C21 -2.4(5) . . . . ?
C18 C19 C20 C26 174.5(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C26 C20 C21 C22 -175.9(3) . . . . ?
C20 C21 C22 N8 0.9(5) . . . . ?
C20 C21 C22 N9 178.1(3) . . . . ?
N9 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 N10 -0.1(4) . . . . ?
C21 C20 C26 O3 -165.7(3) . . . . ?
C19 C20 C26 O3 17.3(5) . . . . ?
C21 C20 C26 O4 15.4(4) . . . . ?
C19 C20 C26 O4 -161.6(3) . . . . ?
C2 C1 N1 N2 -0.5(4) . . . . ?
C2 C1 N1 Fe1 178.1(3) . . . . ?
C2 C3 N2 N1 -0.7(4) . . . . ?
C2 C3 N2 C4 -178.3(4) . . . . ?
C1 N1 N2 C3 0.7(4) . . . . ?
Fe1 N1 N2 C3 -178.4(2) . . . . ?
C1 N1 N2 C4 178.8(3) . . . . ?
Fe1 N1 N2 C4 -0.3(3) . . . . ?
N3 C4 N2 C3 -178.2(4) . . . . ?
C5 C4 N2 C3 3.4(6) . . . . ?
N3 C4 N2 N1 4.3(4) . . . . ?
C5 C4 N2 N1 -174.2(3) . . . . ?
C7 C8 N3 C4 -2.4(5) . . . . ?
N4 C8 N3 C4 175.9(3) . . . . ?
C7 C8 N3 Fe1 -172.5(2) . . . . ?
N4 C8 N3 Fe1 5.8(4) . . . . ?
C5 C4 N3 C8 1.6(5) . . . . ?
N2 C4 N3 C8 -176.9(3) . . . . ?
C5 C4 N3 Fe1 171.9(3) . . . . ?
N2 C4 N3 Fe1 -6.6(4) . . . . ?
C10 C9 N4 N5 0.0(4) . . . . ?
C10 C9 N4 C8 -175.8(3) . . . . ?
N3 C8 N4 C9 173.8(3) . . . . ?
C7 C8 N4 C9 -8.0(6) . . . . ?
N3 C8 N4 N5 -1.8(4) . . . . ?
C7 C8 N4 N5 176.4(3) . . . . ?
C10 C11 N5 N4 -0.5(4) . . . . ?
C10 C11 N5 Fe1 178.4(3) . . . . ?
C9 N4 N5 C11 0.3(4) . . . . ?
C8 N4 N5 C11 176.8(3) . . . . ?
C9 N4 N5 Fe1 -179.0(2) . . . . ?
C8 N4 N5 Fe1 -2.5(3) . . . . ?
C16 C15 N6 N7 -0.6(4) . . . . ?
C16 C15 N6 Fe1 172.8(3) . . . . ?
C16 C17 N7 N6 0.4(4) . . . . ?
C16 C17 N7 C18 -173.1(3) . . . . ?
C15 N6 N7 C17 0.1(4) . . . . ?
Fe1 N6 N7 C17 -175.5(2) . . . . ?
C15 N6 N7 C18 174.8(3) . . . . ?
Fe1 N6 N7 C18 -0.8(3) . . . . ?
N8 C18 N7 C17 169.8(3) . . . . ?
C19 C18 N7 C17 -12.7(6) . . . . ?
N8 C18 N7 N6 -3.4(4) . . . . ?
C19 C18 N7 N6 174.2(3) . . . . ?
C21 C22 N8 C18 -1.2(5) . . . . ?
N9 C22 N8 C18 -178.8(3) . . . . ?
C21 C22 N8 Fe1 169.6(2) . . . . ?
N9 C22 N8 Fe1 -7.9(4) . . . . ?
C19 C18 N8 C22 -0.4(5) . . . . ?
N7 C18 N8 C22 177.3(3) . . . . ?
C19 C18 N8 Fe1 -171.1(2) . . . . ?
N7 C18 N8 Fe1 6.6(4) . . . . ?
C24 C23 N9 N10 0.8(4) . . . . ?
C24 C23 N9 C22 176.9(4) . . . . ?
N8 C22 N9 C23 -170.8(4) . . . . ?
C21 C22 N9 C23 11.7(6) . . . . ?
N8 C22 N9 N10 5.2(4) . . . . ?
C21 C22 N9 N10 -172.3(3) . . . . ?
C24 C25 N10 N9 0.6(4) . . . . ?
C24 C25 N10 Fe1 -175.2(3) . . . . ?
C23 N9 N10 C25 -0.8(4) . . . . ?
C22 N9 N10 C25 -177.7(3) . . . . ?
C23 N9 N10 Fe1 176.3(2) . . . . ?
C22 N9 N10 Fe1 -0.5(3) . . . . ?
O1 C12 O2 C13 -9.9(6) . . . . ?
C6 C12 O2 C13 170.8(3) . . . . ?
C14 C13 O2 C12 -92.5(5) . . . . ?
O3 C26 O4 C27 -4.6(5) . . . . ?
C20 C26 O4 C27 174.3(3) . . . . ?
C28B C27 O4 C26 -155.5(7) . . . . ?
C28 C27 O4 C26 173.7(6) . . . . ?
C22 N8 Fe1 N10 6.2(2) . . . . ?
C18 N8 Fe1 N10 177.0(3) . . . . ?
C22 N8 Fe1 N1 -84.2(3) . . . . ?
C18 N8 Fe1 N1 86.6(2) . . . . ?
C22 N8 Fe1 N6 -176.5(3) . . . . ?
C18 N8 Fe1 N6 -5.7(2) . . . . ?
C22 N8 Fe1 N5 95.3(3) . . . . ?
C18 N8 Fe1 N5 -94.0(2) . . . . ?
C8 N3 Fe1 N10 85.1(3) . . . . ?
C4 N3 Fe1 N10 -85.2(3) . . . . ?
C8 N3 Fe1 N1 175.5(3) . . . . ?
C4 N3 Fe1 N1 5.2(2) . . . . ?
C8 N3 Fe1 N6 -93.9(3) . . . . ?
C4 N3 Fe1 N6 95.8(3) . . . . ?
C8 N3 Fe1 N5 -5.8(2) . . . . ?
C4 N3 Fe1 N5 -176.0(3) . . . . ?

_refine_diff_density_max         0.893
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mrskk190819_02
_database_code_depnum_ccdc_archive 'CCDC 1953349'
loop_
_audit_author_name
_audit_author_address
'Corinne Bailly'
;University of Strasbourg
France
;
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 Fe N10 O4, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C30 H29 Cl2 Fe N11 O12'
_chemical_formula_weight         862.39

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1197(8)
_cell_length_b                   22.2405(14)
_cell_length_c                   14.4958(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.076(4)
_cell_angle_gamma                90
_cell_volume                     3584.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9434
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.60

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.649
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53445
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.677
_diffrn_reflns_theta_max         27.942
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8594
_reflns_number_gt                5004
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick 2014)'

_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)+(0.0812P)²+5.3123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8594
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1845
_refine_ls_wR_factor_gt          0.1510
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
C1 C 0.5890(4) 0.19243(19) 0.7961(3) 0.0347(10) Uani 1 1 d . . . . .
H1 H 0.5345 0.1619 0.8139 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7055(4) 0.1996(2) 0.8336(3) 0.0371(10) Uani 1 1 d . . . . .
H2 H 0.7435 0.1756 0.8798 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7528(4) 0.24831(19) 0.7898(3) 0.0342(10) Uani 1 1 d . . . . .
H3 H 0.8308 0.2648 0.7998 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6666(4) 0.31640(17) 0.6646(3) 0.0260(8) Uani 1 1 d . . . . .
C5 C 0.7585(4) 0.35585(18) 0.6476(3) 0.0290(9) Uani 1 1 d . . . . .
H5 H 0.8317 0.3540 0.6823 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7418(4) 0.39847(18) 0.5786(3) 0.0288(9) Uani 1 1 d . . . . .
C7 C 0.6318(4) 0.40172(18) 0.5306(3) 0.0290(9) Uani 1 1 d . . . . .
H7 H 0.6178 0.4308 0.4837 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5444(4) 0.36069(18) 0.5544(3) 0.0277(9) Uani 1 1 d . . . . .
C9 C 0.3624(4) 0.3927(2) 0.4566(3) 0.0356(10) Uani 1 1 d . . . . .
H9 H 0.3895 0.4286 0.4282 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2516(4) 0.3674(2) 0.4465(3) 0.0398(11) Uani 1 1 d . . . . .
H10 H 0.1864 0.3819 0.4095 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2529(4) 0.3153(2) 0.5018(3) 0.0342(10) Uani 1 1 d . . . . .
H11 H 0.1866 0.2887 0.5080 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8463(4) 0.4391(2) 0.5570(3) 0.0353(10) Uani 1 1 d . . . . .
H12A H 0.8794 0.4561 0.6153 0.042 Uiso 1 1 calc R U . . .
H12B H 0.9105 0.4150 0.5283 0.042 Uiso 1 1 calc R U . . .
C13 C 0.8355(5) 0.4813(2) 0.4056(3) 0.0426(12) Uani 1 1 d . . . . .
C14 C 0.8005(5) 0.5359(2) 0.3524(3) 0.0481(13) Uani 1 1 d . . . . .
H14A H 0.8336 0.5335 0.2903 0.072 Uiso 1 1 calc R U . . .
H14B H 0.8323 0.5717 0.3839 0.072 Uiso 1 1 calc R U . . .
H14C H 0.7126 0.5385 0.3480 0.072 Uiso 1 1 calc R U . . .
C15 C 0.5840(4) 0.1907(2) 0.4885(3) 0.0348(10) Uani 1 1 d . . . . .
H15 H 0.6464 0.2184 0.4755 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5706(4) 0.1346(2) 0.4465(3) 0.0348(10) Uani 1 1 d . . . . .
H16 H 0.6207 0.1177 0.4009 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4709(4) 0.10869(19) 0.4839(3) 0.0309(9) Uani 1 1 d . . . . .
H17 H 0.4384 0.0702 0.4695 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3283(4) 0.14729(17) 0.6044(3) 0.0248(8) Uani 1 1 d . . . . .
C19 C 0.2468(4) 0.10095(17) 0.6121(3) 0.0279(9) Uani 1 1 d . . . . .
H19 H 0.2525 0.0656 0.5756 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1553(4) 0.10819(19) 0.6760(3) 0.0298(9) Uani 1 1 d . . . . .
C21 C 0.1467(4) 0.16126(18) 0.7272(3) 0.0290(9) Uani 1 1 d . . . . .
H21 H 0.0831 0.1674 0.7691 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2334(4) 0.20406(18) 0.7146(3) 0.0276(9) Uani 1 1 d . . . . .
C23 C 0.1736(4) 0.2867(2) 0.8250(3) 0.0326(10) Uani 1 1 d . . . . .
H23 H 0.1036 0.2705 0.8522 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2248(4) 0.3414(2) 0.8435(3) 0.0371(11) Uani 1 1 d . . . . .
H24 H 0.1977 0.3706 0.8861 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3249(4) 0.34550(18) 0.7871(3) 0.0327(10) Uani 1 1 d . . . . .
H25 H 0.3773 0.3792 0.7856 0.039 Uiso 1 1 calc R U . . .
C26 C 0.0667(4) 0.0588(2) 0.6946(3) 0.0402(11) Uani 1 1 d . . . . .
H26A H 0.0839 0.0409 0.7559 0.048 Uiso 1 1 calc R U . . .
H26B H -0.0159 0.0754 0.6947 0.048 Uiso 1 1 calc R U . . .
C27 C 0.0630(4) -0.0442(2) 0.6515(3) 0.0371(10) Uani 1 1 d . . . . .
C28 C 0.0764(6) -0.0861(2) 0.5715(4) 0.0539(14) Uani 1 1 d . . . . .
H28A H 0.0637 -0.1276 0.5921 0.081 Uiso 1 1 calc R U . . .
H28B H 0.1575 -0.0822 0.5469 0.081 Uiso 1 1 calc R U . . .
H28C H 0.0169 -0.0760 0.5233 0.081 Uiso 1 1 calc R U . . .
C29 C 0.2576(4) 0.5312(2) 0.8824(3) 0.0367(10) Uani 1 1 d . . . . .
C30 C 0.2771(5) 0.5894(2) 0.8394(4) 0.0469(12) Uani 1 1 d . . . . .
H30A H 0.2510 0.5877 0.7745 0.070 Uiso 1 1 calc R U . . .
H30B H 0.3628 0.5996 0.8433 0.070 Uiso 1 1 calc R U . . .
H30C H 0.2305 0.6201 0.8715 0.070 Uiso 1 1 calc R U . . .
N1 N 0.5650(3) 0.23400(15) 0.7323(2) 0.0285(7) Uani 1 1 d . . . . .
N2 N 0.6678(3) 0.26865(14) 0.7294(2) 0.0273(7) Uani 1 1 d . . . . .
N3 N 0.5603(3) 0.31873(14) 0.6196(2) 0.0250(7) Uani 1 1 d . . . . .
N4 N 0.4276(3) 0.35660(15) 0.5155(2) 0.0288(8) Uani 1 1 d . . . . .
N5 N 0.3589(3) 0.30814(15) 0.5439(2) 0.0281(8) Uani 1 1 d . . . . .
N6 N 0.4983(3) 0.20019(15) 0.5491(2) 0.0285(8) Uani 1 1 d . . . . .
N7 N 0.4276(3) 0.14867(15) 0.5455(2) 0.0267(7) Uani 1 1 d . . . . .
N8 N 0.3233(3) 0.19796(14) 0.6546(2) 0.0256(7) Uani 1 1 d . . . . .
N9 N 0.2426(3) 0.25985(15) 0.7599(2) 0.0274(7) Uani 1 1 d . . . . .
N10 N 0.3379(3) 0.29653(15) 0.7359(2) 0.0295(8) Uani 1 1 d . . . . .
N11 N 0.2406(4) 0.48598(19) 0.9154(3) 0.0507(11) Uani 1 1 d . . . . .
O1 O 0.8132(3) 0.48754(14) 0.4961(2) 0.0384(7) Uani 1 1 d . . . . .
O2 O 0.8729(5) 0.43527(19) 0.3740(3) 0.0766(14) Uani 1 1 d . . . . .
O3 O 0.0751(3) 0.01348(13) 0.6248(2) 0.0377(7) Uani 1 1 d . . . . .
O4 O 0.0444(3) -0.05871(15) 0.7297(2) 0.0456(8) Uani 1 1 d . . . . .
O5 O 0.9952(4) 0.27695(19) 0.6319(3) 0.0694(13) Uani 1 1 d . . . . .
O6 O 0.9421(5) 0.2887(3) 0.4767(4) 0.1078(19) Uani 1 1 d . . . . .
O7 O 1.0482(3) 0.20459(15) 0.5235(2) 0.0433(8) Uani 1 1 d . . . . .
O8 O 0.8469(4) 0.2179(3) 0.5635(5) 0.117(2) Uani 1 1 d . . . . .
O9 O 0.6801(3) 0.51009(17) 0.7139(3) 0.0537(9) Uani 1 1 d . . . . .
O10 O 0.4768(5) 0.5326(3) 0.6855(4) 0.113(2) Uani 1 1 d . . . . .
O11 O 0.5311(5) 0.43822(19) 0.7345(4) 0.0889(16) Uani 1 1 d . . . . .
O12 O 0.5418(4) 0.5154(3) 0.8378(3) 0.0890(16) Uani 1 1 d . . . . .
Cl1 Cl 0.95638(10) 0.24509(5) 0.55095(9) 0.0425(3) Uani 1 1 d . . . . .
Cl2 Cl 0.55834(10) 0.50025(5) 0.74223(8) 0.0371(3) Uani 1 1 d . . . . .
Fe1 Fe 0.44019(5) 0.25951(3) 0.64008(4) 0.02573(16) Uani 1 1 d . . . . .


_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
C1 N1 1.331(5) . ?
C1 C2 1.404(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.366(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.355(5) . ?
C3 H3 0.9500 . ?
C4 N3 1.340(5) . ?
C4 C5 1.373(6) . ?
C4 N2 1.418(5) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(6) . ?
C6 C12 1.510(6) . ?
C7 C8 1.382(6) . ?
C7 H7 0.9500 . ?
C8 N3 1.337(5) . ?
C8 N4 1.410(5) . ?
C9 C10 1.360(6) . ?
C9 N4 1.369(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.409(6) . ?
C10 H10 0.9500 . ?
C11 N5 1.326(5) . ?
C11 H11 0.9500 . ?
C12 O1 1.436(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O2 1.198(6) . ?
C13 O1 1.348(5) . ?
C13 C14 1.486(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N6 1.325(5) . ?
C15 C16 1.396(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(6) . ?
C16 H16 0.9500 . ?
C17 N7 1.355(5) . ?
C17 H17 0.9500 . ?
C18 N8 1.343(5) . ?
C18 C19 1.378(5) . ?
C18 N7 1.408(5) . ?
C19 C20 1.398(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(6) . ?
C20 C26 1.504(6) . ?
C21 C22 1.370(6) . ?
C21 H21 0.9500 . ?
C22 N8 1.344(5) . ?
C22 N9 1.407(5) . ?
C23 N9 1.364(5) . ?
C23 C24 1.368(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(6) . ?
C24 H24 0.9500 . ?
C25 N10 1.328(5) . ?
C25 H25 0.9500 . ?
C26 O3 1.432(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O4 1.201(5) . ?
C27 O3 1.347(5) . ?
C27 C28 1.497(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N11 1.131(6) . ?
C29 C30 1.456(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 N2 1.380(5) . ?
N1 Fe1 1.991(4) . ?
N3 Fe1 1.903(3) . ?
N4 N5 1.388(5) . ?
N5 Fe1 1.971(3) . ?
N6 N7 1.390(4) . ?
N6 Fe1 1.982(3) . ?
N8 Fe1 1.902(3) . ?
N9 N10 1.387(5) . ?
N10 Fe1 1.990(3) . ?
O5 Cl1 1.431(4) . ?
O6 Cl1 1.455(5) . ?
O7 Cl1 1.424(3) . ?
O8 Cl1 1.374(5) . ?
O9 Cl2 1.439(4) . ?
O10 Cl2 1.409(5) . ?
O11 Cl2 1.417(4) . ?
O12 Cl2 1.440(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
N1 C1 C2 111.2(4) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C3 C2 C1 105.7(4) . . ?
C3 C2 H2 127.1 . . ?
C1 C2 H2 127.1 . . ?
N2 C3 C2 107.1(4) . . ?
N2 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
N3 C4 C5 122.8(4) . . ?
N3 C4 N2 110.4(3) . . ?
C5 C4 N2 126.8(4) . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 C12 117.7(4) . . ?
C7 C6 C12 122.4(4) . . ?
C8 C7 C6 117.0(4) . . ?
C8 C7 H7 121.5 . . ?
C6 C7 H7 121.5 . . ?
N3 C8 C7 123.6(4) . . ?
N3 C8 N4 110.3(3) . . ?
C7 C8 N4 126.2(4) . . ?
C10 C9 N4 107.0(4) . . ?
C10 C9 H9 126.5 . . ?
N4 C9 H9 126.5 . . ?
C9 C10 C11 106.2(4) . . ?
C9 C10 H10 126.9 . . ?
C11 C10 H10 126.9 . . ?
N5 C11 C10 111.1(4) . . ?
N5 C11 H11 124.5 . . ?
C10 C11 H11 124.5 . . ?
O1 C12 C6 112.7(4) . . ?
O1 C12 H12A 109.0 . . ?
C6 C12 H12A 109.0 . . ?
O1 C12 H12B 109.0 . . ?
C6 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O2 C13 O1 122.2(5) . . ?
O2 C13 C14 126.1(5) . . ?
O1 C13 C14 111.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 C16 111.1(4) . . ?
N6 C15 H15 124.4 . . ?
C16 C15 H15 124.4 . . ?
C17 C16 C15 106.4(4) . . ?
C17 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?
N7 C17 C16 106.6(4) . . ?
N7 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
N8 C18 C19 123.3(4) . . ?
N8 C18 N7 110.5(3) . . ?
C19 C18 N7 126.2(4) . . ?
C18 C19 C20 117.1(4) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 H19 121.4 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 C26 121.5(4) . . ?
C21 C20 C26 118.0(4) . . ?
C22 C21 C20 117.4(4) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
N8 C22 C21 123.4(4) . . ?
N8 C22 N9 110.1(3) . . ?
C21 C22 N9 126.6(4) . . ?
N9 C23 C24 106.7(4) . . ?
N9 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
C23 C24 C25 106.1(4) . . ?
C23 C24 H24 127.0 . . ?
C25 C24 H24 127.0 . . ?
N10 C25 C24 111.7(4) . . ?
N10 C25 H25 124.2 . . ?
C24 C25 H25 124.2 . . ?
O3 C26 C20 109.6(4) . . ?
O3 C26 H26A 109.7 . . ?
C20 C26 H26A 109.7 . . ?
O3 C26 H26B 109.7 . . ?
C20 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O4 C27 O3 123.2(4) . . ?
O4 C27 C28 125.8(4) . . ?
O3 C27 C28 111.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N11 C29 C30 178.9(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 N1 N2 104.7(4) . . ?
C1 N1 Fe1 142.4(3) . . ?
N2 N1 Fe1 112.8(2) . . ?
C3 N2 N1 111.3(3) . . ?
C3 N2 C4 132.5(4) . . ?
N1 N2 C4 116.2(3) . . ?
C8 N3 C4 118.3(4) . . ?
C8 N3 Fe1 120.6(3) . . ?
C4 N3 Fe1 120.8(3) . . ?
C9 N4 N5 110.6(4) . . ?
C9 N4 C8 133.2(4) . . ?
N5 N4 C8 116.1(3) . . ?
C11 N5 N4 105.1(3) . . ?
C11 N5 Fe1 141.5(3) . . ?
N4 N5 Fe1 112.8(3) . . ?
C15 N6 N7 104.9(3) . . ?
C15 N6 Fe1 142.6(3) . . ?
N7 N6 Fe1 112.5(2) . . ?
C17 N7 N6 111.0(3) . . ?
C17 N7 C18 132.6(3) . . ?
N6 N7 C18 116.4(3) . . ?
C18 N8 C22 118.3(3) . . ?
C18 N8 Fe1 120.6(3) . . ?
C22 N8 Fe1 121.1(3) . . ?
C23 N9 N10 111.0(3) . . ?
C23 N9 C22 132.2(4) . . ?
N10 N9 C22 116.8(3) . . ?
C25 N10 N9 104.5(3) . . ?
C25 N10 Fe1 143.1(3) . . ?
N9 N10 Fe1 112.4(2) . . ?
C13 O1 C12 118.1(4) . . ?
C27 O3 C26 117.3(4) . . ?
O8 Cl1 O7 113.6(3) . . ?
O8 Cl1 O5 111.4(3) . . ?
O7 Cl1 O5 109.6(2) . . ?
O8 Cl1 O6 107.8(4) . . ?
O7 Cl1 O6 106.5(3) . . ?
O5 Cl1 O6 107.7(3) . . ?
O10 Cl2 O11 108.4(4) . . ?
O10 Cl2 O9 110.7(3) . . ?
O11 Cl2 O9 109.1(3) . . ?
O10 Cl2 O12 110.4(4) . . ?
O11 Cl2 O12 105.8(3) . . ?
O9 Cl2 O12 112.2(2) . . ?
N8 Fe1 N3 176.75(14) . . ?
N8 Fe1 N5 99.66(14) . . ?
N3 Fe1 N5 79.85(14) . . ?
N8 Fe1 N6 80.00(14) . . ?
N3 Fe1 N6 96.80(14) . . ?
N5 Fe1 N6 92.60(14) . . ?
N8 Fe1 N10 79.62(14) . . ?
N3 Fe1 N10 103.57(14) . . ?
N5 Fe1 N10 90.34(14) . . ?
N6 Fe1 N10 159.62(14) . . ?
N8 Fe1 N1 100.95(14) . . ?
N3 Fe1 N1 79.61(14) . . ?
N5 Fe1 N1 159.39(14) . . ?
N6 Fe1 N1 91.45(14) . . ?
N10 Fe1 N1 92.87(14) . . ?

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
N1 C1 C2 C3 0.3(5) . . . . ?
C1 C2 C3 N2 0.0(5) . . . . ?
N3 C4 C5 C6 -2.4(6) . . . . ?
N2 C4 C5 C6 177.6(4) . . . . ?
C4 C5 C6 C7 2.2(6) . . . . ?
C4 C5 C6 C12 -176.5(4) . . . . ?
C5 C6 C7 C8 -0.9(6) . . . . ?
C12 C6 C7 C8 177.7(4) . . . . ?
C6 C7 C8 N3 -0.4(6) . . . . ?
C6 C7 C8 N4 179.3(4) . . . . ?
N4 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 N5 -0.3(5) . . . . ?
C5 C6 C12 O1 -170.2(3) . . . . ?
C7 C6 C12 O1 11.2(6) . . . . ?
N6 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 N7 0.2(5) . . . . ?
N8 C18 C19 C20 0.0(6) . . . . ?
N7 C18 C19 C20 179.0(4) . . . . ?
C18 C19 C20 C21 1.7(6) . . . . ?
C18 C19 C20 C26 -175.9(4) . . . . ?
C19 C20 C21 C22 -2.5(6) . . . . ?
C26 C20 C21 C22 175.2(4) . . . . ?
C20 C21 C22 N8 1.6(6) . . . . ?
C20 C21 C22 N9 -179.0(4) . . . . ?
N9 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 N10 -0.3(5) . . . . ?
C19 C20 C26 O3 -13.1(6) . . . . ?
C21 C20 C26 O3 169.2(4) . . . . ?
C2 C1 N1 N2 -0.4(5) . . . . ?
C2 C1 N1 Fe1 175.7(3) . . . . ?
C2 C3 N2 N1 -0.2(5) . . . . ?
C2 C3 N2 C4 -178.4(4) . . . . ?
C1 N1 N2 C3 0.4(4) . . . . ?
Fe1 N1 N2 C3 -177.0(3) . . . . ?
C1 N1 N2 C4 178.9(3) . . . . ?
Fe1 N1 N2 C4 1.5(4) . . . . ?
N3 C4 N2 C3 179.7(4) . . . . ?
C5 C4 N2 C3 -0.3(7) . . . . ?
N3 C4 N2 N1 1.6(5) . . . . ?
C5 C4 N2 N1 -178.4(4) . . . . ?
C7 C8 N3 C4 0.3(6) . . . . ?
N4 C8 N3 C4 -179.5(3) . . . . ?
C7 C8 N3 Fe1 -174.3(3) . . . . ?
N4 C8 N3 Fe1 6.0(4) . . . . ?
C5 C4 N3 C8 1.2(6) . . . . ?
N2 C4 N3 C8 -178.8(3) . . . . ?
C5 C4 N3 Fe1 175.7(3) . . . . ?
N2 C4 N3 Fe1 -4.3(4) . . . . ?
C10 C9 N4 N5 -0.3(5) . . . . ?
C10 C9 N4 C8 -177.0(4) . . . . ?
N3 C8 N4 C9 170.2(4) . . . . ?
C7 C8 N4 C9 -9.5(7) . . . . ?
N3 C8 N4 N5 -6.3(5) . . . . ?
C7 C8 N4 N5 173.9(4) . . . . ?
C10 C11 N5 N4 0.1(5) . . . . ?
C10 C11 N5 Fe1 170.2(4) . . . . ?
C9 N4 N5 C11 0.1(4) . . . . ?
C8 N4 N5 C11 177.4(3) . . . . ?
C9 N4 N5 Fe1 -173.2(3) . . . . ?
C8 N4 N5 Fe1 4.1(4) . . . . ?
C16 C15 N6 N7 -0.2(5) . . . . ?
C16 C15 N6 Fe1 178.7(4) . . . . ?
C16 C17 N7 N6 -0.3(5) . . . . ?
C16 C17 N7 C18 179.9(4) . . . . ?
C15 N6 N7 C17 0.3(4) . . . . ?
Fe1 N6 N7 C17 -179.0(3) . . . . ?
C15 N6 N7 C18 -179.9(3) . . . . ?
Fe1 N6 N7 C18 0.8(4) . . . . ?
N8 C18 N7 C17 178.9(4) . . . . ?
C19 C18 N7 C17 -0.2(7) . . . . ?
N8 C18 N7 N6 -0.8(5) . . . . ?
C19 C18 N7 N6 -179.9(4) . . . . ?
C19 C18 N8 C22 -0.9(6) . . . . ?
N7 C18 N8 C22 180.0(3) . . . . ?
C19 C18 N8 Fe1 179.6(3) . . . . ?
N7 C18 N8 Fe1 0.4(4) . . . . ?
C21 C22 N8 C18 0.0(6) . . . . ?
N9 C22 N8 C18 -179.5(3) . . . . ?
C21 C22 N8 Fe1 179.6(3) . . . . ?
N9 C22 N8 Fe1 0.1(4) . . . . ?
C24 C23 N9 N10 -0.1(5) . . . . ?
C24 C23 N9 C22 -179.5(4) . . . . ?
N8 C22 N9 C23 179.3(4) . . . . ?
C21 C22 N9 C23 -0.2(7) . . . . ?
N8 C22 N9 N10 -0.1(5) . . . . ?
C21 C22 N9 N10 -179.6(4) . . . . ?
C24 C25 N10 N9 0.2(5) . . . . ?
C24 C25 N10 Fe1 179.2(4) . . . . ?
C23 N9 N10 C25 -0.1(4) . . . . ?
C22 N9 N10 C25 179.4(3) . . . . ?
C23 N9 N10 Fe1 -179.4(3) . . . . ?
C22 N9 N10 Fe1 0.1(4) . . . . ?
O2 C13 O1 C12 6.0(7) . . . . ?
C14 C13 O1 C12 -177.8(4) . . . . ?
C6 C12 O1 C13 -98.1(5) . . . . ?
O4 C27 O3 C26 0.9(7) . . . . ?
C28 C27 O3 C26 -178.8(4) . . . . ?
C20 C26 O3 C27 142.3(4) . . . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_mrskk190910
_database_code_depnum_ccdc_archive 'CCDC 1953350'
loop_
_audit_author_name
_audit_author_address
'Corinne Bailly'
;University of Strasbourg
France
;
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Fe N10 O4, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C30 H31 Cl2 Fe N11 O12'
_chemical_formula_weight         864.41

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8422(8)
_cell_length_b                   32.9222(18)
_cell_length_c                   8.2333(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.514(2)
_cell_angle_gamma                90
_cell_volume                     3689.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9026
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.01

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49368
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         28.042
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8913
_reflns_number_gt                6415
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+25.0798P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8913
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0984
_refine_ls_wR_factor_ref         0.2106
_refine_ls_wR_factor_gt          0.1966
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_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
C1 C 0.7112(4) 0.35154(18) 0.1918(7) 0.0321(12) Uani 1 1 d . . . . .
H1 H 0.6535 0.3365 0.1501 0.039 Uiso 1 1 calc R U . . .
C2 C 0.7916(4) 0.35542(19) 0.1116(7) 0.0340(13) Uani 1 1 d . . . . .
H2 H 0.7985 0.3438 0.0087 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8581(4) 0.37933(19) 0.2110(7) 0.0324(12) Uani 1 1 d . . . . .
H3 H 0.9206 0.3875 0.1908 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8532(4) 0.41122(17) 0.4881(6) 0.0257(11) Uani 1 1 d . . . . .
C5 C 0.9443(4) 0.42955(18) 0.5294(7) 0.0305(12) Uani 1 1 d . . . . .
H5 H 0.9902 0.4289 0.4566 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9663(4) 0.44912(17) 0.6834(7) 0.0309(12) Uani 1 1 d . . . . .
C7 C 0.8973(4) 0.45059(18) 0.7852(7) 0.0328(13) Uani 1 1 d . . . . .
H7 H 0.9107 0.4640 0.8889 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8080(4) 0.43177(17) 0.7304(6) 0.0274(11) Uani 1 1 d . . . . .
C9 C 0.7091(5) 0.44880(19) 0.9527(7) 0.0358(14) Uani 1 1 d . . . . .
H9 H 0.7510 0.4673 1.0208 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6194(5) 0.43650(19) 0.9740(7) 0.0383(14) Uani 1 1 d . . . . .
H10 H 0.5859 0.4445 1.0597 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5854(4) 0.40937(18) 0.8435(7) 0.0341(13) Uani 1 1 d . . . . .
H11 H 0.5237 0.3959 0.8276 0.041 Uiso 1 1 calc R U . . .
C12 C 1.0640(4) 0.46927(19) 0.7350(8) 0.0376(14) Uani 1 1 d . . . . .
H12A H 1.0679 0.4941 0.6684 0.045 Uiso 1 1 calc R U . . .
H12B H 1.0736 0.4771 0.8529 0.045 Uiso 1 1 calc R U . . .
C13 C 1.2286(4) 0.4563(2) 0.7216(7) 0.0379(14) Uani 1 1 d . . . . .
C14 C 1.3019(5) 0.4248(2) 0.6970(9) 0.0495(18) Uani 1 1 d . . . . .
H14A H 1.3544 0.4374 0.6490 0.074 Uiso 1 1 calc R U . . .
H14B H 1.2695 0.4037 0.6222 0.074 Uiso 1 1 calc R U . . .
H14C H 1.3300 0.4125 0.8037 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5768(4) 0.46377(17) 0.3742(7) 0.0300(12) Uani 1 1 d . . . . .
H15 H 0.6327 0.4811 0.3893 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4818(5) 0.4756(2) 0.2997(8) 0.0386(14) Uani 1 1 d . . . . .
H16 H 0.4620 0.5017 0.2574 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4234(5) 0.4423(2) 0.2995(7) 0.0370(14) Uani 1 1 d . . . . .
H17 H 0.3551 0.4406 0.2556 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4641(4) 0.37137(18) 0.4135(7) 0.0305(12) Uani 1 1 d . . . . .
C19 C 0.3739(4) 0.3522(2) 0.3890(8) 0.0376(14) Uani 1 1 d . . . . .
H19 H 0.3154 0.3660 0.3409 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3726(4) 0.3116(2) 0.4382(8) 0.0378(14) Uani 1 1 d . . . . .
C21 C 0.4580(4) 0.29233(19) 0.5127(7) 0.0334(13) Uani 1 1 d . . . . .
H21 H 0.4574 0.2649 0.5486 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5441(4) 0.31449(17) 0.5328(7) 0.0280(11) Uani 1 1 d . . . . .
C23 C 0.6705(5) 0.26432(19) 0.6686(8) 0.0406(15) Uani 1 1 d . . . . .
H23 H 0.6325 0.2404 0.6718 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7695(5) 0.2684(2) 0.7247(9) 0.0480(17) Uani 1 1 d . . . . .
H24 H 0.8138 0.2478 0.7727 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7923(4) 0.30916(19) 0.6970(7) 0.0359(13) Uani 1 1 d . . . . .
H25 H 0.8559 0.3208 0.7260 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2802(5) 0.2869(2) 0.4083(12) 0.058(2) Uani 1 1 d . . . . .
H26A H 0.2640 0.2788 0.2906 0.070 Uiso 1 1 calc R U . A 1
H26B H 0.2892 0.2620 0.4766 0.070 Uiso 1 1 calc R U . A 1
H26C H 0.2980 0.2593 0.3765 0.070 Uiso 1 1 calc R U . B 2
H26D H 0.2578 0.2843 0.5153 0.070 Uiso 1 1 calc R U . B 2
C27 C 0.1119(6) 0.2939(3) 0.4140(16) 0.063(3) Uani 0.8 1 d . . P C 1
C28 C 0.0341(7) 0.3188(4) 0.4903(18) 0.086(4) Uani 0.8 1 d . . P C 1
H28A H 0.0049 0.3398 0.4119 0.129 Uiso 0.8 1 calc R U P C 1
H28B H 0.0664 0.3317 0.5933 0.129 Uiso 0.8 1 calc R U P C 1
H28C H -0.0176 0.3005 0.5132 0.129 Uiso 0.8 1 calc R U P C 1
C27B C 0.118(3) 0.2762(13) 0.238(7) 0.063(3) Uani 0.2 1 d . . P D 2
C28B C 0.035(3) 0.2940(15) 0.138(7) 0.086(4) Uani 0.2 1 d . . P D 2
H28D H 0.0448 0.3234 0.1303 0.129 Uiso 0.2 1 calc R U P D 2
H28E H 0.0244 0.2821 0.0273 0.129 Uiso 0.2 1 calc R U P D 2
H28F H -0.0235 0.2890 0.1879 0.129 Uiso 0.2 1 calc R U P D 2
C29 C 1.0607(6) 0.3523(3) 0.9236(13) 0.072(3) Uani 1 1 d . . . . .
C30 C 1.1673(7) 0.3433(4) 0.940(2) 0.136(6) Uani 1 1 d . . . . .
H30A H 1.1842 0.3411 0.8294 0.204 Uiso 1 1 calc R U . . .
H30B H 1.1823 0.3175 0.9988 0.204 Uiso 1 1 calc R U . . .
H30C H 1.2056 0.3652 1.0012 0.204 Uiso 1 1 calc R U . . .
N1 N 0.7261(3) 0.37158(13) 0.3333(5) 0.0241(9) Uani 1 1 d . . . . .
N2 N 0.8178(3) 0.38925(14) 0.3442(5) 0.0267(10) Uani 1 1 d . . . . .
N3 N 0.7866(3) 0.41203(14) 0.5886(5) 0.0251(9) Uani 1 1 d . . . . .
N4 N 0.7285(3) 0.42982(14) 0.8156(5) 0.0295(10) Uani 1 1 d . . . . .
N5 N 0.6508(3) 0.40536(14) 0.7468(5) 0.0289(10) Uani 1 1 d . . . . .
N6 N 0.5783(3) 0.42518(14) 0.4208(5) 0.0272(10) Uani 1 1 d . . . . .
N7 N 0.4825(3) 0.41186(15) 0.3753(6) 0.0309(10) Uani 1 1 d . . . . .
N8 N 0.5473(3) 0.35322(14) 0.4847(5) 0.0251(9) Uani 1 1 d . . . . .
N9 N 0.6373(4) 0.30104(14) 0.6077(6) 0.0326(11) Uani 1 1 d . . . . .
N10 N 0.7127(3) 0.32898(15) 0.6247(6) 0.0294(10) Uani 1 1 d . . . . .
N11 N 0.9784(5) 0.3597(2) 0.8986(11) 0.074(2) Uani 1 1 d . . . . .
O1 O 1.1379(3) 0.44063(13) 0.7089(5) 0.0337(9) Uani 1 1 d . . . . .
O2 O 1.2468(3) 0.49196(15) 0.7508(6) 0.0442(11) Uani 1 1 d . . . . .
O3 O 0.2012(4) 0.31140(17) 0.4517(8) 0.0486(15) Uani 0.8 1 d . . P C 1
O4 O 0.0984(6) 0.2620(3) 0.3440(15) 0.101(3) Uani 0.8 1 d . . P C 1
O3B O 0.1986(15) 0.2996(7) 0.290(3) 0.0486(15) Uani 0.2 1 d . . P D 2
O4B O 0.123(2) 0.2388(12) 0.267(6) 0.101(3) Uani 0.2 1 d . . P D 2
O5 O 0.1935(4) 0.4460(3) 0.0999(7) 0.096(3) Uani 1 1 d . . . . .
O6 O 0.0395(3) 0.45217(15) 0.1732(6) 0.0455(11) Uani 1 1 d . . . . .
O7 O 0.1440(5) 0.40004(17) 0.2887(8) 0.087(2) Uani 1 1 d . . . . .
O8 O 0.1835(4) 0.46681(17) 0.3638(6) 0.0593(14) Uani 1 1 d . . . . .
O9 O 0.4260(6) 0.3646(3) 1.0091(10) 0.0506(9) Uani 0.7 1 d . . P E 1
O10 O 0.3687(5) 0.3017(2) 0.8854(9) 0.0506(9) Uani 0.7 1 d . . P E 1
O11 O 0.4867(5) 0.3026(2) 1.1357(9) 0.0506(9) Uani 0.7 1 d . . P E 1
O12 O 0.5304(5) 0.3201(2) 0.8864(10) 0.0506(9) Uani 0.7 1 d . . P E 1
O9B O 0.4491(15) 0.3652(7) 1.061(2) 0.0506(9) Uani 0.3 1 d . . P E 2
O10B O 0.3729(12) 0.3006(5) 1.063(2) 0.0506(9) Uani 0.3 1 d . . P E 2
O11B O 0.3765(12) 0.3320(5) 0.817(2) 0.0506(9) Uani 0.3 1 d . . P E 2
O12B O 0.5264(13) 0.3071(5) 0.961(2) 0.0506(9) Uani 0.3 1 d . . P E 2
Cl1 Cl 0.13991(11) 0.44108(5) 0.23037(19) 0.0416(4) Uani 1 1 d . . . . .
Cl2 Cl 0.44530(13) 0.32353(5) 0.9787(2) 0.0439(4) Uani 1 1 d . . . . .
Fe1 Fe 0.66705(6) 0.38282(2) 0.53142(9) 0.02580(19) Uani 1 1 d . . . . .


_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
C1 N1 1.322(7) . ?
C1 C2 1.400(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.364(8) . ?
C2 H2 0.9500 . ?
C3 N2 1.357(7) . ?
C3 H3 0.9500 . ?
C4 N3 1.346(7) . ?
C4 C5 1.383(7) . ?
C4 N2 1.398(7) . ?
C5 C6 1.405(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(8) . ?
C6 C12 1.497(8) . ?
C7 C8 1.382(8) . ?
C7 H7 0.9500 . ?
C8 N3 1.322(7) . ?
C8 N4 1.410(7) . ?
C9 C10 1.347(9) . ?
C9 N4 1.359(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.410(9) . ?
C10 H10 0.9500 . ?
C11 N5 1.318(7) . ?
C11 H11 0.9500 . ?
C12 O1 1.435(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O2 1.215(8) . ?
C13 O1 1.344(7) . ?
C13 C14 1.491(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N6 1.326(7) . ?
C15 C16 1.401(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(9) . ?
C16 H16 0.9500 . ?
C17 N7 1.370(7) . ?
C17 H17 0.9500 . ?
C18 N8 1.334(7) . ?
C18 C19 1.380(8) . ?
C18 N7 1.404(7) . ?
C19 C20 1.397(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(8) . ?
C20 C26 1.499(9) . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 N8 1.338(7) . ?
C22 N9 1.397(7) . ?
C23 N9 1.357(7) . ?
C23 C24 1.370(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(9) . ?
C24 H24 0.9500 . ?
C25 N10 1.325(7) . ?
C25 H25 0.9500 . ?
C26 O3B 1.41(2) . ?
C26 O3 1.456(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C27 O4 1.197(14) . ?
C27 O3 1.346(10) . ?
C27 C28 1.573(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27B O4B 1.25(6) . ?
C27B O3B 1.36(5) . ?
C27B C28B 1.42(6) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 N11 1.146(10) . ?
C29 C30 1.487(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 N2 1.385(6) . ?
N1 Fe1 1.988(4) . ?
N3 Fe1 1.898(5) . ?
N4 N5 1.380(6) . ?
N5 Fe1 1.973(5) . ?
N6 N7 1.381(6) . ?
N6 Fe1 1.969(5) . ?
N8 Fe1 1.901(4) . ?
N9 N10 1.379(7) . ?
N10 Fe1 1.988(5) . ?
O5 Cl1 1.422(6) . ?
O6 Cl1 1.431(4) . ?
O7 Cl1 1.432(6) . ?
O8 Cl1 1.430(5) . ?
O9 Cl2 1.409(9) . ?
O10 Cl2 1.390(7) . ?
O11 Cl2 1.485(7) . ?
O12 Cl2 1.518(8) . ?
O9B Cl2 1.53(2) . ?
O10B Cl2 1.521(17) . ?
O11B Cl2 1.517(16) . ?
O12B Cl2 1.280(18) . ?

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
N1 C1 C2 111.1(5) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C3 C2 C1 106.1(5) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
N2 C3 C2 107.0(5) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N3 C4 C5 122.4(5) . . ?
N3 C4 N2 111.0(4) . . ?
C5 C4 N2 126.6(5) . . ?
C4 C5 C6 117.3(5) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 C12 120.1(5) . . ?
C5 C6 C12 119.6(5) . . ?
C6 C7 C8 117.5(5) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
N3 C8 C7 123.4(5) . . ?
N3 C8 N4 110.3(5) . . ?
C7 C8 N4 126.2(5) . . ?
C10 C9 N4 107.3(5) . . ?
C10 C9 H9 126.4 . . ?
N4 C9 H9 126.4 . . ?
C9 C10 C11 106.2(5) . . ?
C9 C10 H10 126.9 . . ?
C11 C10 H10 126.9 . . ?
N5 C11 C10 110.6(6) . . ?
N5 C11 H11 124.7 . . ?
C10 C11 H11 124.7 . . ?
O1 C12 C6 107.4(5) . . ?
O1 C12 H12A 110.2 . . ?
C6 C12 H12A 110.2 . . ?
O1 C12 H12B 110.2 . . ?
C6 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O2 C13 O1 122.9(6) . . ?
O2 C13 C14 125.3(6) . . ?
O1 C13 C14 111.8(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 C16 110.8(5) . . ?
N6 C15 H15 124.6 . . ?
C16 C15 H15 124.6 . . ?
C17 C16 C15 106.7(5) . . ?
C17 C16 H16 126.6 . . ?
C15 C16 H16 126.6 . . ?
C16 C17 N7 106.4(5) . . ?
C16 C17 H17 126.8 . . ?
N7 C17 H17 126.8 . . ?
N8 C18 C19 123.0(6) . . ?
N8 C18 N7 110.3(5) . . ?
C19 C18 N7 126.7(5) . . ?
C18 C19 C20 117.0(5) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 C26 117.2(6) . . ?
C19 C20 C26 121.9(6) . . ?
C22 C21 C20 117.3(6) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
N8 C22 C21 122.8(5) . . ?
N8 C22 N9 110.8(5) . . ?
C21 C22 N9 126.4(5) . . ?
N9 C23 C24 106.7(6) . . ?
N9 C23 H23 126.6 . . ?
C24 C23 H23 126.6 . . ?
C23 C24 C25 106.2(6) . . ?
C23 C24 H24 126.9 . . ?
C25 C24 H24 126.9 . . ?
N10 C25 C24 110.5(6) . . ?
N10 C25 H25 124.8 . . ?
C24 C25 H25 124.8 . . ?
O3B C26 C20 120.3(11) . . ?
O3 C26 C20 108.4(6) . . ?
O3 C26 H26A 110.0 . . ?
C20 C26 H26A 110.0 . . ?
O3 C26 H26B 110.0 . . ?
C20 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
O3B C26 H26C 107.3 . . ?
C20 C26 H26C 107.3 . . ?
O3B C26 H26D 107.3 . . ?
C20 C26 H26D 107.3 . . ?
H26C C26 H26D 106.9 . . ?
O4 C27 O3 122.8(10) . . ?
O4 C27 C28 126.3(9) . . ?
O3 C27 C28 110.6(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4B C27B O3B 119(3) . . ?
O4B C27B C28B 122(4) . . ?
O3B C27B C28B 119(4) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N11 C29 C30 174.8(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 N1 N2 105.1(4) . . ?
C1 N1 Fe1 142.6(4) . . ?
N2 N1 Fe1 112.2(3) . . ?
C3 N2 N1 110.7(4) . . ?
C3 N2 C4 132.6(5) . . ?
N1 N2 C4 116.6(4) . . ?
C8 N3 C4 119.0(5) . . ?
C8 N3 Fe1 120.9(4) . . ?
C4 N3 Fe1 120.1(4) . . ?
C9 N4 N5 110.6(5) . . ?
C9 N4 C8 133.1(5) . . ?
N5 N4 C8 116.3(4) . . ?
C11 N5 N4 105.3(5) . . ?
C11 N5 Fe1 141.7(4) . . ?
N4 N5 Fe1 112.4(3) . . ?
C15 N6 N7 105.2(5) . . ?
C15 N6 Fe1 142.0(4) . . ?
N7 N6 Fe1 112.8(3) . . ?
C17 N7 N6 110.8(5) . . ?
C17 N7 C18 132.7(5) . . ?
N6 N7 C18 116.4(4) . . ?
C18 N8 C22 119.0(5) . . ?
C18 N8 Fe1 120.7(4) . . ?
C22 N8 Fe1 120.2(4) . . ?
C23 N9 N10 111.0(5) . . ?
C23 N9 C22 132.0(5) . . ?
N10 N9 C22 117.0(5) . . ?
C25 N10 N9 105.6(5) . . ?
C25 N10 Fe1 142.4(4) . . ?
N9 N10 Fe1 112.0(3) . . ?
C13 O1 C12 114.7(5) . . ?
C27 O3 C26 113.9(7) . . ?
C27B O3B C26 124(3) . . ?
O5 Cl1 O8 107.9(4) . . ?
O5 Cl1 O6 109.4(3) . . ?
O8 Cl1 O6 110.5(3) . . ?
O5 Cl1 O7 111.6(5) . . ?
O8 Cl1 O7 108.4(3) . . ?
O6 Cl1 O7 109.1(4) . . ?
O10 Cl2 O9 116.3(4) . . ?
O10 Cl2 O11 112.0(4) . . ?
O9 Cl2 O11 110.3(4) . . ?
O12B Cl2 O11B 113.5(11) . . ?
O10 Cl2 O12 105.6(4) . . ?
O9 Cl2 O12 110.4(5) . . ?
O11 Cl2 O12 101.0(4) . . ?
O12B Cl2 O10B 120.5(10) . . ?
O11B Cl2 O10B 97.6(9) . . ?
O12B Cl2 O9B 118.2(11) . . ?
O11B Cl2 O9B 101.0(9) . . ?
O10B Cl2 O9B 102.5(11) . . ?
N3 Fe1 N8 177.37(19) . . ?
N3 Fe1 N6 101.4(2) . . ?
N8 Fe1 N6 79.74(19) . . ?
N3 Fe1 N5 79.83(19) . . ?
N8 Fe1 N5 97.87(19) . . ?
N6 Fe1 N5 89.16(19) . . ?
N3 Fe1 N1 80.06(18) . . ?
N8 Fe1 N1 102.26(18) . . ?
N6 Fe1 N1 93.89(18) . . ?
N5 Fe1 N1 159.87(19) . . ?
N3 Fe1 N10 98.90(19) . . ?
N8 Fe1 N10 79.92(19) . . ?
N6 Fe1 N10 159.7(2) . . ?
N5 Fe1 N10 93.93(19) . . ?
N1 Fe1 N10 90.10(19) . . ?

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
N1 C1 C2 C3 -0.3(7) . . . . ?
C1 C2 C3 N2 -0.3(7) . . . . ?
N3 C4 C5 C6 0.7(9) . . . . ?
N2 C4 C5 C6 -178.0(5) . . . . ?
C4 C5 C6 C7 -1.8(9) . . . . ?
C4 C5 C6 C12 179.6(5) . . . . ?
C5 C6 C7 C8 0.9(9) . . . . ?
C12 C6 C7 C8 179.4(5) . . . . ?
C6 C7 C8 N3 1.3(9) . . . . ?
C6 C7 C8 N4 179.9(5) . . . . ?
N4 C9 C10 C11 -0.2(7) . . . . ?
C9 C10 C11 N5 -0.2(7) . . . . ?
C7 C6 C12 O1 132.2(6) . . . . ?
C5 C6 C12 O1 -49.3(7) . . . . ?
N6 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 N7 1.1(7) . . . . ?
N8 C18 C19 C20 -1.8(9) . . . . ?
N7 C18 C19 C20 -179.3(6) . . . . ?
C18 C19 C20 C21 2.0(10) . . . . ?
C18 C19 C20 C26 -176.1(6) . . . . ?
C19 C20 C21 C22 -1.4(9) . . . . ?
C26 C20 C21 C22 176.8(6) . . . . ?
C20 C21 C22 N8 0.5(9) . . . . ?
C20 C21 C22 N9 178.6(6) . . . . ?
N9 C23 C24 C25 1.1(8) . . . . ?
C23 C24 C25 N10 -1.3(8) . . . . ?
C21 C20 C26 O3B -160.1(14) . . . . ?
C19 C20 C26 O3B 18.0(16) . . . . ?
C21 C20 C26 O3 137.4(7) . . . . ?
C19 C20 C26 O3 -44.4(10) . . . . ?
C2 C1 N1 N2 0.7(6) . . . . ?
C2 C1 N1 Fe1 -176.0(5) . . . . ?
C2 C3 N2 N1 0.7(7) . . . . ?
C2 C3 N2 C4 176.7(6) . . . . ?
C1 N1 N2 C3 -0.9(6) . . . . ?
Fe1 N1 N2 C3 177.0(4) . . . . ?
C1 N1 N2 C4 -177.5(5) . . . . ?
Fe1 N1 N2 C4 0.3(5) . . . . ?
N3 C4 N2 C3 -178.1(6) . . . . ?
C5 C4 N2 C3 0.7(10) . . . . ?
N3 C4 N2 N1 -2.4(7) . . . . ?
C5 C4 N2 N1 176.4(5) . . . . ?
C7 C8 N3 C4 -2.5(8) . . . . ?
N4 C8 N3 C4 178.7(5) . . . . ?
C7 C8 N3 Fe1 174.2(4) . . . . ?
N4 C8 N3 Fe1 -4.5(6) . . . . ?
C5 C4 N3 C8 1.5(8) . . . . ?
N2 C4 N3 C8 -179.7(5) . . . . ?
C5 C4 N3 Fe1 -175.3(4) . . . . ?
N2 C4 N3 Fe1 3.6(6) . . . . ?
C10 C9 N4 N5 0.5(6) . . . . ?
C10 C9 N4 C8 177.4(6) . . . . ?
N3 C8 N4 C9 -170.6(6) . . . . ?
C7 C8 N4 C9 10.8(10) . . . . ?
N3 C8 N4 N5 6.2(6) . . . . ?
C7 C8 N4 N5 -172.5(5) . . . . ?
C10 C11 N5 N4 0.5(6) . . . . ?
C10 C11 N5 Fe1 -168.9(5) . . . . ?
C9 N4 N5 C11 -0.6(6) . . . . ?
C8 N4 N5 C11 -178.1(5) . . . . ?
C9 N4 N5 Fe1 172.3(4) . . . . ?
C8 N4 N5 Fe1 -5.1(6) . . . . ?
C16 C15 N6 N7 0.1(6) . . . . ?
C16 C15 N6 Fe1 -178.6(5) . . . . ?
C16 C17 N7 N6 -1.1(7) . . . . ?
C16 C17 N7 C18 178.7(6) . . . . ?
C15 N6 N7 C17 0.6(6) . . . . ?
Fe1 N6 N7 C17 179.7(4) . . . . ?
C15 N6 N7 C18 -179.2(5) . . . . ?
Fe1 N6 N7 C18 -0.1(6) . . . . ?
N8 C18 N7 C17 178.3(6) . . . . ?
C19 C18 N7 C17 -3.9(10) . . . . ?
N8 C18 N7 N6 -1.9(7) . . . . ?
C19 C18 N7 N6 175.9(6) . . . . ?
C19 C18 N8 C22 0.9(8) . . . . ?
N7 C18 N8 C22 178.8(5) . . . . ?
C19 C18 N8 Fe1 -174.6(5) . . . . ?
N7 C18 N8 Fe1 3.3(6) . . . . ?
C21 C22 N8 C18 -0.2(8) . . . . ?
N9 C22 N8 C18 -178.6(5) . . . . ?
C21 C22 N8 Fe1 175.3(4) . . . . ?
N9 C22 N8 Fe1 -3.0(6) . . . . ?
C24 C23 N9 N10 -0.6(7) . . . . ?
C24 C23 N9 C22 178.7(6) . . . . ?
N8 C22 N9 C23 -176.9(6) . . . . ?
C21 C22 N9 C23 4.8(10) . . . . ?
N8 C22 N9 N10 2.4(7) . . . . ?
C21 C22 N9 N10 -175.9(5) . . . . ?
C24 C25 N10 N9 0.9(7) . . . . ?
C24 C25 N10 Fe1 -177.2(5) . . . . ?
C23 N9 N10 C25 -0.2(7) . . . . ?
C22 N9 N10 C25 -179.6(5) . . . . ?
C23 N9 N10 Fe1 178.6(4) . . . . ?
C22 N9 N10 Fe1 -0.9(6) . . . . ?
O2 C13 O1 C12 -0.9(8) . . . . ?
C14 C13 O1 C12 178.7(5) . . . . ?
C6 C12 O1 C13 168.8(5) . . . . ?
O4 C27 O3 C26 -3.4(16) . . . . ?
C28 C27 O3 C26 170.8(8) . . . . ?
C20 C26 O3 C27 173.5(8) . . . . ?
O4B C27B O3B C26 -16(7) . . . . ?
C28B C27B O3B C26 171(4) . . . . ?
C20 C26 O3B C27B 170(3) . . . . ?
C8 N3 Fe1 N6 88.6(4) . . . . ?
C4 N3 Fe1 N6 -94.7(4) . . . . ?
C8 N3 Fe1 N5 1.5(4) . . . . ?
C4 N3 Fe1 N5 178.2(4) . . . . ?
C8 N3 Fe1 N1 -179.5(4) . . . . ?
C4 N3 Fe1 N1 -2.7(4) . . . . ?
C8 N3 Fe1 N10 -90.9(4) . . . . ?
C4 N3 Fe1 N10 85.8(4) . . . . ?

_refine_diff_density_max         1.013
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_mrskk190228
_database_code_depnum_ccdc_archive 'CCDC 1913041'
loop_
_audit_author_name
_audit_author_address
'Corinne Bailly'
;University of Strasbourg
France
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 Fe N10 O4, 2(B F4)'
_chemical_formula_sum            'C28 H26 B2 F8 Fe N10 O4'
_chemical_formula_weight         796.06

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   8.6936(4)
_cell_length_b                   9.6057(4)
_cell_length_c                   20.1864(8)
_cell_angle_alpha                94.0810(10)
_cell_angle_beta                 91.459(2)
_cell_angle_gamma                102.237(2)
_cell_volume                     1641.83(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9352
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      29.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.558
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89967
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.399
_diffrn_reflns_theta_max         30.083
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9578
_reflns_number_gt                8670
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0435P)²+0.9573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9578
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_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
C1 C 0.45267(18) 0.68187(16) 0.69452(7) 0.0294(3) Uani 1 1 d . . . . .
H1 H 0.4346 0.6577 0.6481 0.035 Uiso 1 1 calc R U . . .
C2 C 0.55950(19) 0.80335(17) 0.72259(7) 0.0337(3) Uani 1 1 d . . . . .
H2 H 0.6251 0.8748 0.6997 0.040 Uiso 1 1 calc R U . . .
C3 C 0.54939(18) 0.79745(16) 0.78992(7) 0.0314(3) Uani 1 1 d . . . . .
H3 H 0.6073 0.8644 0.8232 0.038 Uiso 1 1 calc R U . . .
C4 C 0.38371(15) 0.62162(13) 0.85927(6) 0.0202(2) Uani 1 1 d . . . . .
C5 C 0.43721(15) 0.68379(13) 0.92205(6) 0.0217(2) Uani 1 1 d . . . . .
H5 H 0.5183 0.7678 0.9280 0.026 Uiso 1 1 calc R U . . .
C6 C 0.36652(15) 0.61731(13) 0.97599(6) 0.0207(2) Uani 1 1 d . . . . .
C7 C 0.24960(15) 0.49330(13) 0.96606(6) 0.0211(2) Uani 1 1 d . . . . .
H7 H 0.2004 0.4466 1.0024 0.025 Uiso 1 1 calc R U . . .
C8 C 0.20810(14) 0.44091(12) 0.90104(6) 0.0192(2) Uani 1 1 d . . . . .
C9 C -0.00203(16) 0.22879(14) 0.92237(6) 0.0244(2) Uani 1 1 d . . . . .
H9 H -0.0124 0.2444 0.9689 0.029 Uiso 1 1 calc R U . . .
C10 C -0.08251(16) 0.11493(15) 0.88160(7) 0.0265(3) Uani 1 1 d . . . . .
H10 H -0.1596 0.0362 0.8939 0.032 Uiso 1 1 calc R U . . .
C11 C -0.02676(15) 0.13937(14) 0.81801(6) 0.0244(2) Uani 1 1 d . . . . .
H11 H -0.0612 0.0769 0.7794 0.029 Uiso 1 1 calc R U . . .
C12 C 0.41148(18) 0.67571(14) 1.04671(6) 0.0274(3) Uani 1 1 d . . . . .
H12A H 0.3306 0.7261 1.0637 0.033 Uiso 1 1 calc R U . . .
H12B H 0.4136 0.5954 1.0746 0.033 Uiso 1 1 calc R U . . .
C13 C 0.56470(17) 0.91222(14) 1.06695(7) 0.0278(3) Uani 1 1 d . . . . .
C14 C 0.72984(19) 0.99795(18) 1.07162(11) 0.0433(4) Uani 1 1 d . . . . .
H14A H 0.7287 1.0994 1.0698 0.065 Uiso 1 1 calc R U . . .
H14B H 0.7882 0.9671 1.0344 0.065 Uiso 1 1 calc R U . . .
H14C H 0.7809 0.9836 1.1137 0.065 Uiso 1 1 calc R U . . .
C15 C -0.1001(2) 0.53262(18) 0.71094(8) 0.0363(3) Uani 1 1 d . . . . .
H15 H -0.1161 0.5772 0.7530 0.044 Uiso 1 1 calc R U . . .
C16 C -0.1898(2) 0.53755(18) 0.65303(9) 0.0375(3) Uani 1 1 d . . . . .
H16 H -0.2748 0.5846 0.6484 0.045 Uiso 1 1 calc R U . . .
C17 C -0.12971(17) 0.46057(16) 0.60442(8) 0.0302(3) Uani 1 1 d . . . . .
H17 H -0.1648 0.4436 0.5590 0.036 Uiso 1 1 calc R U . . .
C18 C 0.09008(14) 0.32902(13) 0.60609(6) 0.0202(2) Uani 1 1 d . . . . .
C19 C 0.07207(15) 0.26780(14) 0.54119(6) 0.0224(2) Uani 1 1 d . . . . .
H19 H -0.0080 0.2831 0.5114 0.027 Uiso 1 1 calc R U . . .
C20 C 0.17699(15) 0.18302(14) 0.52191(6) 0.0216(2) Uani 1 1 d . . . . .
C21 C 0.29521(15) 0.16372(14) 0.56641(6) 0.0227(2) Uani 1 1 d . . . . .
H21 H 0.3666 0.1049 0.5542 0.027 Uiso 1 1 calc R U . . .
C22 C 0.30357(14) 0.23373(13) 0.62870(6) 0.0201(2) Uani 1 1 d . . . . .
C23 C 0.55208(17) 0.17443(17) 0.67213(7) 0.0305(3) Uani 1 1 d . . . . .
H23 H 0.5829 0.1253 0.6339 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6319(2) 0.2049(2) 0.73246(8) 0.0400(4) Uani 1 1 d . . . . .
H24 H 0.7287 0.1810 0.7449 0.048 Uiso 1 1 calc R U . . .
C25 C 0.5413(2) 0.2783(2) 0.77190(8) 0.0410(4) Uani 1 1 d . . . . .
H25 H 0.5687 0.3136 0.8167 0.049 Uiso 1 1 calc R U . . .
C26 C 0.17046(16) 0.10809(17) 0.45371(6) 0.0276(3) Uani 1 1 d . . . . .
H26A H 0.2698 0.1430 0.4314 0.033 Uiso 1 1 calc R U . . .
H26B H 0.1576 0.0040 0.4571 0.033 Uiso 1 1 calc R U . . .
C27 C 0.01395(16) 0.06755(16) 0.35504(6) 0.0273(3) Uani 1 1 d . . . . .
C28 C -0.1180(2) 0.1087(2) 0.31718(7) 0.0380(3) Uani 1 1 d . . . . .
H28A H -0.0745 0.1794 0.2862 0.057 Uiso 1 1 calc R U . . .
H28B H -0.1841 0.1497 0.3483 0.057 Uiso 1 1 calc R U . . .
H28C H -0.1818 0.0237 0.2923 0.057 Uiso 1 1 calc R U . . .
N1 N 0.38011(14) 0.60507(12) 0.74115(5) 0.0252(2) Uani 1 1 d . . . . .
N2 N 0.44072(14) 0.67760(12) 0.80007(5) 0.0235(2) Uani 1 1 d . . . . .
N3 N 0.27287(13) 0.50253(11) 0.84851(5) 0.02024(19) Uani 1 1 d . . . . .
N4 N 0.09520(13) 0.31477(11) 0.88360(5) 0.0209(2) Uani 1 1 d . . . . .
N5 N 0.08050(14) 0.26110(12) 0.81847(5) 0.0234(2) Uani 1 1 d . . . . .
N6 N 0.01026(14) 0.45773(13) 0.69988(6) 0.0273(2) Uani 1 1 d . . . . .
N7 N -0.01020(13) 0.41313(12) 0.63352(5) 0.0229(2) Uani 1 1 d . . . . .
N8 N 0.20281(12) 0.31364(11) 0.64910(5) 0.01997(19) Uani 1 1 d . . . . .
N9 N 0.42033(13) 0.22806(12) 0.67755(5) 0.0223(2) Uani 1 1 d . . . . .
N10 N 0.41166(15) 0.29319(14) 0.73921(5) 0.0290(2) Uani 1 1 d . . . . .
O1 O 0.56193(12) 0.77203(10) 1.05237(5) 0.0276(2) Uani 1 1 d . . . . .
O2 O 0.44775(14) 0.95790(12) 1.07483(8) 0.0446(3) Uani 1 1 d . . . . .
O3 O 0.03981(12) 0.13609(12) 0.41578(5) 0.0301(2) Uani 1 1 d . . . . .
O4 O 0.09099(15) -0.01564(15) 0.33482(5) 0.0428(3) Uani 1 1 d . . . . .
B1 B 0.8850(2) 0.70749(18) 0.88462(8) 0.0308(3) Uani 1 1 d . . . . .
B2 B 0.6378(2) 0.2373(2) 0.46635(9) 0.0320(3) Uani 1 1 d . . . . .
F1 F 0.93633(17) 0.78239(12) 0.83095(5) 0.0550(3) Uani 1 1 d . . . . .
F2 F 1.00792(16) 0.66879(17) 0.91785(7) 0.0652(4) Uani 1 1 d . . . . .
F3 F 0.81812(14) 0.79157(12) 0.92950(5) 0.0458(2) Uani 1 1 d . . . . .
F4 F 0.77134(17) 0.58667(13) 0.86395(6) 0.0611(4) Uani 1 1 d . . . . .
F5 F 0.77516(11) 0.32180(12) 0.44461(5) 0.0403(2) Uani 1 1 d . . . . .
F6 F 0.67372(14) 0.17705(14) 0.52402(5) 0.0507(3) Uani 1 1 d . . . . .
F7 F 0.52901(15) 0.32004(14) 0.47618(8) 0.0633(4) Uani 1 1 d . . . . .
F8 F 0.57577(15) 0.12729(12) 0.41861(6) 0.0506(3) Uani 1 1 d . . . . .
Fe1 Fe 0.21321(2) 0.40340(2) 0.74954(2) 0.02354(6) Uani 1 1 d . . . . .


_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
C1 N1 1.3266(17) . ?
C1 C2 1.402(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(2) . ?
C2 H2 0.9500 . ?
C3 N2 1.3573(17) . ?
C3 H3 0.9500 . ?
C4 N3 1.3308(16) . ?
C4 C5 1.3869(16) . ?
C4 N2 1.4042(15) . ?
C5 C6 1.3920(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.3909(17) . ?
C6 C12 1.5068(17) . ?
C7 C8 1.3822(16) . ?
C7 H7 0.9500 . ?
C8 N3 1.3306(15) . ?
C8 N4 1.4047(15) . ?
C9 N4 1.3561(16) . ?
C9 C10 1.3716(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.4015(19) . ?
C10 H10 0.9500 . ?
C11 N5 1.3314(17) . ?
C11 H11 0.9500 . ?
C12 O1 1.4297(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O2 1.1996(18) . ?
C13 O1 1.3528(16) . ?
C13 C14 1.493(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N6 1.3302(19) . ?
C15 C16 1.398(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(2) . ?
C16 H16 0.9500 . ?
C17 N7 1.3564(18) . ?
C17 H17 0.9500 . ?
C18 N8 1.3315(16) . ?
C18 C19 1.3884(16) . ?
C18 N7 1.4066(16) . ?
C19 C20 1.3909(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.3982(17) . ?
C20 C26 1.5014(17) . ?
C21 C22 1.3758(16) . ?
C21 H21 0.9500 . ?
C22 N8 1.3358(16) . ?
C22 N9 1.4092(15) . ?
C23 N9 1.3556(18) . ?
C23 C24 1.368(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(2) . ?
C24 H24 0.9500 . ?
C25 N10 1.330(2) . ?
C25 H25 0.9500 . ?
C26 O3 1.4363(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O4 1.2034(19) . ?
C27 O3 1.3401(15) . ?
C27 C28 1.499(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N1 N2 1.3682(15) . ?
N1 Fe1 2.1804(12) . ?
N3 Fe1 2.1527(10) . ?
N4 N5 1.3702(14) . ?
N5 Fe1 2.1954(11) . ?
N6 N7 1.3724(15) . ?
N6 Fe1 2.1829(13) . ?
N8 Fe1 2.1380(10) . ?
N9 N10 1.3640(15) . ?
N10 Fe1 2.2141(13) . ?
B1 F1 1.3749(19) . ?
B1 F2 1.378(2) . ?
B1 F4 1.386(2) . ?
B1 F3 1.3903(19) . ?
B2 F7 1.367(2) . ?
B2 F8 1.387(2) . ?
B2 F6 1.3937(19) . ?
B2 F5 1.394(2) . ?

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
N1 C1 C2 111.24(12) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C3 C2 C1 105.53(13) . . ?
C3 C2 H2 127.2 . . ?
C1 C2 H2 127.2 . . ?
N2 C3 C2 106.88(13) . . ?
N2 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
N3 C4 C5 123.77(11) . . ?
N3 C4 N2 112.61(10) . . ?
C5 C4 N2 123.62(11) . . ?
C4 C5 C6 116.84(11) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
C7 C6 C5 120.49(11) . . ?
C7 C6 C12 117.39(11) . . ?
C5 C6 C12 122.11(11) . . ?
C8 C7 C6 117.09(11) . . ?
C8 C7 H7 121.5 . . ?
C6 C7 H7 121.5 . . ?
N3 C8 C7 123.78(11) . . ?
N3 C8 N4 112.88(10) . . ?
C7 C8 N4 123.33(11) . . ?
N4 C9 C10 106.91(11) . . ?
N4 C9 H9 126.5 . . ?
C10 C9 H9 126.5 . . ?
C9 C10 C11 105.35(12) . . ?
C9 C10 H10 127.3 . . ?
C11 C10 H10 127.3 . . ?
N5 C11 C10 111.54(11) . . ?
N5 C11 H11 124.2 . . ?
C10 C11 H11 124.2 . . ?
O1 C12 C6 112.19(11) . . ?
O1 C12 H12A 109.2 . . ?
C6 C12 H12A 109.2 . . ?
O1 C12 H12B 109.2 . . ?
C6 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O2 C13 O1 123.02(13) . . ?
O2 C13 C14 126.09(14) . . ?
O1 C13 C14 110.89(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 C16 111.61(13) . . ?
N6 C15 H15 124.2 . . ?
C16 C15 H15 124.2 . . ?
C17 C16 C15 105.63(14) . . ?
C17 C16 H16 127.2 . . ?
C15 C16 H16 127.2 . . ?
N7 C17 C16 106.74(13) . . ?
N7 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
N8 C18 C19 123.79(11) . . ?
N8 C18 N7 112.83(10) . . ?
C19 C18 N7 123.37(11) . . ?
C18 C19 C20 116.75(11) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
C19 C20 C21 120.54(11) . . ?
C19 C20 C26 122.80(11) . . ?
C21 C20 C26 116.66(11) . . ?
C22 C21 C20 117.05(11) . . ?
C22 C21 H21 121.5 . . ?
C20 C21 H21 121.5 . . ?
N8 C22 C21 123.80(11) . . ?
N8 C22 N9 113.18(10) . . ?
C21 C22 N9 123.02(11) . . ?
N9 C23 C24 106.59(13) . . ?
N9 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
C23 C24 C25 105.41(14) . . ?
C23 C24 H24 127.3 . . ?
C25 C24 H24 127.3 . . ?
N10 C25 C24 111.89(13) . . ?
N10 C25 H25 124.1 . . ?
C24 C25 H25 124.1 . . ?
O3 C26 C20 108.97(11) . . ?
O3 C26 H26A 109.9 . . ?
C20 C26 H26A 109.9 . . ?
O3 C26 H26B 109.9 . . ?
C20 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O4 C27 O3 122.27(13) . . ?
O4 C27 C28 125.73(13) . . ?
O3 C27 C28 111.99(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 N1 N2 105.04(11) . . ?
C1 N1 Fe1 139.33(10) . . ?
N2 N1 Fe1 115.51(8) . . ?
C3 N2 N1 111.31(11) . . ?
C3 N2 C4 130.61(11) . . ?
N1 N2 C4 118.07(10) . . ?
C8 N3 C4 118.02(10) . . ?
C8 N3 Fe1 120.85(8) . . ?
C4 N3 Fe1 120.96(8) . . ?
C9 N4 N5 111.60(10) . . ?
C9 N4 C8 130.01(11) . . ?
N5 N4 C8 118.31(10) . . ?
C11 N5 N4 104.59(10) . . ?
C11 N5 Fe1 140.42(9) . . ?
N4 N5 Fe1 114.58(8) . . ?
C15 N6 N7 104.37(12) . . ?
C15 N6 Fe1 140.76(10) . . ?
N7 N6 Fe1 114.60(8) . . ?
C17 N7 N6 111.64(11) . . ?
C17 N7 C18 130.07(11) . . ?
N6 N7 C18 118.28(11) . . ?
C18 N8 C22 118.00(10) . . ?
C18 N8 Fe1 120.87(8) . . ?
C22 N8 Fe1 121.01(8) . . ?
C23 N9 N10 111.94(11) . . ?
C23 N9 C22 129.56(11) . . ?
N10 N9 C22 118.33(11) . . ?
C25 N10 N9 104.18(12) . . ?
C25 N10 Fe1 140.96(10) . . ?
N9 N10 Fe1 114.44(8) . . ?
C13 O1 C12 117.49(11) . . ?
C27 O3 C26 115.19(11) . . ?
F1 B1 F2 111.24(15) . . ?
F1 B1 F4 110.07(13) . . ?
F2 B1 F4 109.81(15) . . ?
F1 B1 F3 110.14(14) . . ?
F2 B1 F3 107.37(13) . . ?
F4 B1 F3 108.12(14) . . ?
F7 B2 F8 108.25(14) . . ?
F7 B2 F6 112.34(15) . . ?
F8 B2 F6 108.18(14) . . ?
F7 B2 F5 108.77(14) . . ?
F8 B2 F5 110.34(14) . . ?
F6 B2 F5 108.96(13) . . ?
N8 Fe1 N3 168.75(4) . . ?
N8 Fe1 N1 100.03(4) . . ?
N3 Fe1 N1 72.42(4) . . ?
N8 Fe1 N6 73.19(4) . . ?
N3 Fe1 N6 115.54(4) . . ?
N1 Fe1 N6 97.74(5) . . ?
N8 Fe1 N5 114.46(4) . . ?
N3 Fe1 N5 72.73(4) . . ?
N1 Fe1 N5 145.15(4) . . ?
N6 Fe1 N5 96.86(5) . . ?
N8 Fe1 N10 72.83(4) . . ?
N3 Fe1 N10 98.22(4) . . ?
N1 Fe1 N10 88.38(5) . . ?
N6 Fe1 N10 146.01(4) . . ?
N5 Fe1 N10 96.80(5) . . ?

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
N1 C1 C2 C3 0.14(19) . . . . ?
C1 C2 C3 N2 -0.18(18) . . . . ?
N3 C4 C5 C6 -1.43(19) . . . . ?
N2 C4 C5 C6 178.58(12) . . . . ?
C4 C5 C6 C7 0.90(19) . . . . ?
C4 C5 C6 C12 -178.71(12) . . . . ?
C5 C6 C7 C8 -0.11(19) . . . . ?
C12 C6 C7 C8 179.53(12) . . . . ?
C6 C7 C8 N3 -0.29(19) . . . . ?
C6 C7 C8 N4 178.20(12) . . . . ?
N4 C9 C10 C11 0.17(15) . . . . ?
C9 C10 C11 N5 -0.58(16) . . . . ?
C7 C6 C12 O1 161.11(11) . . . . ?
C5 C6 C12 O1 -19.27(18) . . . . ?
N6 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 N7 0.12(19) . . . . ?
N8 C18 C19 C20 1.7(2) . . . . ?
N7 C18 C19 C20 -177.70(12) . . . . ?
C18 C19 C20 C21 -0.86(19) . . . . ?
C18 C19 C20 C26 179.03(13) . . . . ?
C19 C20 C21 C22 -1.05(19) . . . . ?
C26 C20 C21 C22 179.05(12) . . . . ?
C20 C21 C22 N8 2.4(2) . . . . ?
C20 C21 C22 N9 -177.57(12) . . . . ?
N9 C23 C24 C25 -0.4(2) . . . . ?
C23 C24 C25 N10 0.4(2) . . . . ?
C19 C20 C26 O3 -1.72(19) . . . . ?
C21 C20 C26 O3 178.18(12) . . . . ?
C2 C1 N1 N2 -0.04(17) . . . . ?
C2 C1 N1 Fe1 -175.59(12) . . . . ?
C2 C3 N2 N1 0.17(18) . . . . ?
C2 C3 N2 C4 -179.06(14) . . . . ?
C1 N1 N2 C3 -0.08(16) . . . . ?
Fe1 N1 N2 C3 176.71(10) . . . . ?
C1 N1 N2 C4 179.25(12) . . . . ?
Fe1 N1 N2 C4 -3.96(15) . . . . ?
N3 C4 N2 C3 178.18(14) . . . . ?
C5 C4 N2 C3 -1.8(2) . . . . ?
N3 C4 N2 N1 -0.99(17) . . . . ?
C5 C4 N2 N1 179.00(12) . . . . ?
C7 C8 N3 C4 -0.16(19) . . . . ?
N4 C8 N3 C4 -178.80(11) . . . . ?
C7 C8 N3 Fe1 175.08(10) . . . . ?
N4 C8 N3 Fe1 -3.56(14) . . . . ?
C5 C4 N3 C8 1.06(19) . . . . ?
N2 C4 N3 C8 -178.94(11) . . . . ?
C5 C4 N3 Fe1 -174.17(10) . . . . ?
N2 C4 N3 Fe1 5.82(15) . . . . ?
C10 C9 N4 N5 0.28(15) . . . . ?
C10 C9 N4 C8 -176.42(13) . . . . ?
N3 C8 N4 C9 -175.01(13) . . . . ?
C7 C8 N4 C9 6.3(2) . . . . ?
N3 C8 N4 N5 8.48(16) . . . . ?
C7 C8 N4 N5 -170.16(12) . . . . ?
C10 C11 N5 N4 0.73(15) . . . . ?
C10 C11 N5 Fe1 -170.95(11) . . . . ?
C9 N4 N5 C11 -0.62(14) . . . . ?
C8 N4 N5 C11 176.50(11) . . . . ?
C9 N4 N5 Fe1 173.56(9) . . . . ?
C8 N4 N5 Fe1 -9.32(14) . . . . ?
C16 C15 N6 N7 -0.39(18) . . . . ?
C16 C15 N6 Fe1 172.76(13) . . . . ?
C16 C17 N7 N6 -0.37(17) . . . . ?
C16 C17 N7 C18 179.71(14) . . . . ?
C15 N6 N7 C17 0.47(16) . . . . ?
Fe1 N6 N7 C17 -174.77(10) . . . . ?
C15 N6 N7 C18 -179.60(13) . . . . ?
Fe1 N6 N7 C18 5.16(15) . . . . ?
N8 C18 N7 C17 174.77(14) . . . . ?
C19 C18 N7 C17 -5.7(2) . . . . ?
N8 C18 N7 N6 -5.14(17) . . . . ?
C19 C18 N7 N6 174.35(12) . . . . ?
C19 C18 N8 C22 -0.54(19) . . . . ?
N7 C18 N8 C22 178.95(11) . . . . ?
C19 C18 N8 Fe1 -176.80(10) . . . . ?
N7 C18 N8 Fe1 2.69(15) . . . . ?
C21 C22 N8 C18 -1.64(19) . . . . ?
N9 C22 N8 C18 178.33(11) . . . . ?
C21 C22 N8 Fe1 174.61(10) . . . . ?
N9 C22 N8 Fe1 -5.41(15) . . . . ?
C24 C23 N9 N10 0.33(18) . . . . ?
C24 C23 N9 C22 175.41(14) . . . . ?
N8 C22 N9 C23 -170.32(14) . . . . ?
C21 C22 N9 C23 9.7(2) . . . . ?
N8 C22 N9 N10 4.50(17) . . . . ?
C21 C22 N9 N10 -175.53(12) . . . . ?
C24 C25 N10 N9 -0.2(2) . . . . ?
C24 C25 N10 Fe1 -171.63(14) . . . . ?
C23 N9 N10 C25 -0.10(17) . . . . ?
C22 N9 N10 C25 -175.79(13) . . . . ?
C23 N9 N10 Fe1 174.00(10) . . . . ?
C22 N9 N10 Fe1 -1.70(15) . . . . ?
O2 C13 O1 C12 -0.4(2) . . . . ?
C14 C13 O1 C12 179.54(13) . . . . ?
C6 C12 O1 C13 109.65(13) . . . . ?
O4 C27 O3 C26 2.7(2) . . . . ?
C28 C27 O3 C26 -176.70(13) . . . . ?
C20 C26 O3 C27 -175.78(12) . . . . ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_skr369_345k
_database_code_depnum_ccdc_archive 'CCDC 2330939'
loop_
_audit_author_name
_audit_author_address
'Asato Mizuno'
'Department of Life and Coordination Complex Molecular Science, Institute for Molecular Science'
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;
_audit_creation_date             2024-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Fe N10 O4, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H29 B2 F8 Fe N11 O4'
_chemical_formula_weight         837.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe B F'
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'
F F 0.0171 0.0103 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   9.7530(5)
_cell_length_b                   25.3452(12)
_cell_length_c                   15.2139(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.943(4)
_cell_angle_gamma                90
_cell_volume                     3733.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6469
_cell_measurement_temperature    345
_cell_measurement_theta_max      24.3360
_cell_measurement_theta_min      2.1230
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.570
_diffrn_ambient_temperature      345
_diffrn_detector                 'imaging plate (34 cm diameter)'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00  90.00   1.00  300.60    --    0.00 180.00 160.00  180
  2  ω      5.00  50.00   1.00  300.60    --    0.00 180.00  48.00   45
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0364768000
_diffrn_orient_matrix_UB_12      0.0197258000
_diffrn_orient_matrix_UB_13      -0.0207055000
_diffrn_orient_matrix_UB_21      -0.0394601000
_diffrn_orient_matrix_UB_22      0.0197977000
_diffrn_orient_matrix_UB_23      0.0182838000
_diffrn_orient_matrix_UB_31      0.0498465000
_diffrn_orient_matrix_UB_32      0.0012073000
_diffrn_orient_matrix_UB_33      0.0379848000
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3580
_reflns_number_total             6589
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         6589
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0851
_refine_ls_restrained_S_all      1.045
_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)+(0.1619P)²+1.0152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2869
_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
2. Restrained distances
 B1-F1F = B1-F1E = B1-F1G = B1-F1H
 1.43 with sigma of 0.02
 C27B-C28A = C28C-C27C
 1.54 with sigma of 0.01
 F2E-B2B \\sim B2A-F2D
 with sigma of 0.02
 F1F-F1E \\sim F1F-F1G \\sim F1F-F1H \\sim F1E-F1G \\sim F1E-F1H \\sim F1G-F1H
 with sigma of 0.02
 B2B-F2E \\sim B2B-F2F \\sim B2B-F2G \\sim B2B-F2H
 with sigma of 0.02
 C27B-C28B \\sim C28C-C27C \\sim C28A-C27A
 with sigma of 0.02
 F2E-F2F \\sim F2E-F2G \\sim F2E-F2H \\sim F2F-F2G \\sim F2F-F2H \\sim F2G-F2H
 with sigma of 0.02
 O4A-C26 \\sim O4C-C26 \\sim O4B-C26
 with sigma of 0.02
 O4A-C27A \\sim C27B-O4B \\sim C27C-O4C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C28C \\sim C28A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C28C \\sim C28B \\sim C28A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
F2F \\sim F2C \\sim F2B \\sim F2H \\sim F2D \\sim F2E \\sim F2G \\sim F2A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
B1 \\sim F1E \\sim F1F \\sim F1G \\sim F1H \\sim F1A \\sim F1B \\sim F1C \\sim
F1D: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(B2B) = Uanis(B2A)
Uanis(C28A) = Uanis(C28B) = Uanis(C28C)
Uanis(O4A) = Uanis(O4B) = Uanis(O4C)
Uanis(C27C) = Uanis(C27A) = Uanis(C27B)
4. Others
 1*[Sof(C28C)+Sof(H28A)+Sof(H28B)+Sof(H28C)+Sof(C27C)+Sof(H27D)+Sof(H27C)+
 Sof(O4C)]+1*[Sof(O4A)+Sof(C28A)+Sof(H28D)+Sof(H28E)+Sof(H28F)+Sof(C27A)+
 Sof(H27E)+Sof(H27F)]+1*[Sof(C27B)+Sof(H27A)+Sof(H27B)+Sof(C28B)+Sof(H28G)+
 Sof(H28H)+Sof(H28I)+Sof(O4B)]=1 with esd of 0.001
 Sof(C28C)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C27C)=Sof(H27D)=Sof(H27C)=
 Sof(O4C)=FVAR(1)
 Sof(O4A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C27A)=Sof(H27E)=
 Sof(H27F)=FVAR(2)
 Sof(C27B)=Sof(H27A)=Sof(H27B)=Sof(C28B)=Sof(H28G)=Sof(H28H)=Sof(H28I)=
 Sof(O4B)=FVAR(3)
 Sof(F2E)=Sof(B2B)=Sof(F2F)=Sof(F2G)=Sof(F2H)=1-FVAR(4)
 Sof(F2A)=Sof(F2B)=Sof(F2C)=Sof(F2D)=Sof(B2A)=FVAR(4)
 Sof(F1A)=Sof(F1B)=Sof(F1C)=Sof(F1D)=1-FVAR(5)
 Sof(F1E)=Sof(F1F)=Sof(F1G)=Sof(F1H)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C27B(H27A,H27B), C27C(H27D,H27C), C27A(H27E,H27F)
5.b Me refined with riding coordinates:
 C28C(H28A,H28B,H28C), C28A(H28D,H28E,H28F), C28B(H28G,H28H,H28I)
5.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C1(H1), C21(H21), C7(H7), C9(H9), C5(H5), C23(H23), C17(H17),
 C25(H25), C3(H3), C2(H2), C11(H11), C16(H16), C15(H15), C10(H10), C24(H24)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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_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 0.23795(9) 0.68776(3) 0.57945(5) 0.0752(4) Uani 1 1 d . . . . .
F2A F 0.6626(9) 0.4483(4) 0.7581(8) 0.127(4) Uani 0.840(13) 1 d . U P A 1
N3 N 0.3586(5) 0.67008(19) 0.4749(3) 0.0706(12) Uani 1 1 d . . . . .
O2 O 0.6553(6) 0.5872(2) 0.2784(3) 0.1111(16) Uani 1 1 d . . . . .
N7 N 0.0113(5) 0.60987(19) 0.6061(3) 0.0746(12) Uani 1 1 d . . . . .
N10 N 0.3058(5) 0.7472(2) 0.6771(3) 0.0813(14) Uani 1 1 d . . . . .
N9 N 0.2538(5) 0.74308(19) 0.7553(3) 0.0764(13) Uani 1 1 d . . . . .
N8 N 0.1254(5) 0.67529(19) 0.6904(3) 0.0681(12) Uani 1 1 d . . . . .
N2 N 0.4609(5) 0.6066(2) 0.5666(3) 0.0776(13) Uani 1 1 d . . . . .
N4 N 0.2388(5) 0.7360(2) 0.3989(3) 0.0758(13) Uani 1 1 d . . . . .
O3 O -0.0573(5) 0.6672(2) 0.9829(3) 0.1180(18) Uani 1 1 d . . . . .
N6 N 0.0827(5) 0.6273(2) 0.5401(3) 0.0795(13) Uani 1 1 d . . . . .
O1 O 0.5598(5) 0.6502(2) 0.1897(3) 0.1120(16) Uani 1 1 d . . . . .
F2B F 0.8493(7) 0.4973(3) 0.7493(6) 0.142(3) Uani 0.840(13) 1 d . U P A 1
N1 N 0.3846(5) 0.6261(2) 0.6279(3) 0.0835(14) Uani 1 1 d . . . . .
F2C F 0.8574(12) 0.4098(4) 0.7271(8) 0.131(4) Uani 0.840(13) 1 d . U P A 1
O4A O -0.145(3) 0.5972(7) 0.9005(8) 0.116(4) Uani 0.646(16) 1 d D . P B 1
N5 N 0.1801(5) 0.7436(2) 0.4752(3) 0.0838(14) Uani 1 1 d . . . . .
F2D F 0.7362(7) 0.4641(3) 0.6277(4) 0.128(2) Uani 0.840(13) 1 d D U P A 1
C19 C -0.0328(6) 0.6232(2) 0.7596(4) 0.0773(16) Uani 1 1 d . . . . .
H19 H -0.095039 0.595236 0.757184 0.093 Uiso 1 1 calc R U . . .
C18 C 0.0333(6) 0.6368(2) 0.6883(4) 0.0717(14) Uani 1 1 d . . . . .
C4 C 0.4495(6) 0.6311(2) 0.4826(4) 0.0726(15) Uani 1 1 d . . . . .
C20 C -0.0020(6) 0.6532(3) 0.8356(4) 0.0780(16) Uani 1 1 d . . . . .
C8 C 0.3378(6) 0.6969(2) 0.3984(4) 0.0684(14) Uani 1 1 d . . . . .
C26 C -0.0663(7) 0.6403(3) 0.9190(5) 0.0927(19) Uani 1 1 d D . . . .
C22 C 0.1537(6) 0.7042(2) 0.7642(4) 0.0681(14) Uani 1 1 d . . . . .
C12 C 0.5752(7) 0.6280(3) 0.2595(5) 0.0900(19) Uani 1 1 d . . . . .
C1 C 0.4167(7) 0.5955(3) 0.6983(5) 0.095(2) Uani 1 1 d . . . . .
H1 H 0.380037 0.599496 0.751582 0.114 Uiso 1 1 calc R U . . .
C21 C 0.0887(6) 0.6944(2) 0.8388(4) 0.0759(16) Uani 1 1 d . . . . .
H21 H 0.106289 0.715226 0.889253 0.091 Uiso 1 1 calc R U . . .
C6 C 0.5020(7) 0.6435(3) 0.3381(4) 0.0797(16) Uani 1 1 d . . . . .
C7 C 0.4075(7) 0.6842(3) 0.3269(4) 0.0798(17) Uani 1 1 d . . . . .
H7 H 0.391205 0.702356 0.273568 0.096 Uiso 1 1 calc R U . . .
C9 C 0.1919(8) 0.7718(3) 0.3358(5) 0.0936(19) Uani 1 1 d . . . . .
H9 H 0.216637 0.774116 0.278788 0.112 Uiso 1 1 calc R U . . .
C5 C 0.5266(6) 0.6164(3) 0.4165(4) 0.0815(17) Uani 1 1 d . . . . .
H5 H 0.591849 0.589534 0.424596 0.098 Uiso 1 1 calc R U . . .
C23 C 0.3134(7) 0.7797(3) 0.8141(4) 0.0883(19) Uani 1 1 d . . . . .
H23 H 0.294389 0.784063 0.872065 0.106 Uiso 1 1 calc R U . . .
C17 C -0.0775(7) 0.5716(3) 0.5782(4) 0.0907(19) Uani 1 1 d . . . . .
H17 H -0.136625 0.554085 0.612038 0.109 Uiso 1 1 calc R U . . .
C25 C 0.3946(7) 0.7866(3) 0.6887(5) 0.096(2) Uani 1 1 d . . . . .
H25 H 0.446098 0.798855 0.645358 0.115 Uiso 1 1 calc R U . . .
C3 C 0.5383(8) 0.5649(3) 0.5984(5) 0.099(2) Uani 1 1 d . . . . .
H3 H 0.598596 0.545380 0.568355 0.119 Uiso 1 1 calc R U . . .
C2 C 0.5103(8) 0.5573(3) 0.6830(5) 0.111(2) Uani 1 1 d . . . . .
H2 H 0.547191 0.531505 0.722389 0.133 Uiso 1 1 calc R U . . .
C11 C 0.0969(8) 0.7843(3) 0.4581(5) 0.100(2) Uani 1 1 d . . . . .
H11 H 0.041794 0.798593 0.497914 0.120 Uiso 1 1 calc R U . . .
B2A B 0.7764(12) 0.4543(5) 0.7155(8) 0.090(3) Uani 0.840(13) 1 d D . P A 1
C16 C -0.0657(8) 0.5631(3) 0.4923(5) 0.098(2) Uani 1 1 d . . . . .
H16 H -0.114675 0.538831 0.454876 0.118 Uiso 1 1 calc R U . . .
C15 C 0.0344(8) 0.5977(3) 0.4712(4) 0.0920(19) Uani 1 1 d . . . . .
H15 H 0.064318 0.600114 0.415616 0.110 Uiso 1 1 calc R U . . .
C10 C 0.1024(9) 0.8033(3) 0.3722(6) 0.108(2) Uani 1 1 d . . . . .
H10 H 0.054114 0.831849 0.345487 0.129 Uiso 1 1 calc R U . . .
C24 C 0.4022(8) 0.8077(3) 0.7747(5) 0.097(2) Uani 1 1 d . . . . .
H24 H 0.457654 0.835271 0.798488 0.116 Uiso 1 1 calc R U . . .
F1E F 0.8558(16) 0.7336(7) 0.6392(13) 0.158(9) Uani 0.414(14) 1 d D U P C 1
F1F F 0.7555(17) 0.6661(6) 0.5635(18) 0.196(11) Uani 0.414(14) 1 d D U P C 1
C13 C 0.7231(12) 0.5652(5) 0.2046(6) 0.150(4) Uani 1 1 d . . . . .
H13A H 0.653881 0.556004 0.155780 0.180 Uiso 1 1 calc R U . . .
H13B H 0.784295 0.591352 0.183837 0.180 Uiso 1 1 calc R U . . .
B1 B 0.7458(10) 0.7179(4) 0.5806(6) 0.100(3) Uani 1 1 d D U . . .
C29 C 0.3074(12) 0.6116(5) 0.9818(7) 0.137(3) Uani 1 1 d . . . . .
C14 C 0.7999(13) 0.5194(5) 0.2346(8) 0.177(5) Uani 1 1 d . . . . .
H14A H 0.799011 0.494671 0.186792 0.266 Uiso 1 1 calc R U . . .
H14B H 0.759050 0.503542 0.282450 0.266 Uiso 1 1 calc R U . . .
H14C H 0.893532 0.529287 0.254733 0.266 Uiso 1 1 calc R U . . .
C30 C 0.2637(11) 0.6244(5) 1.0655(7) 0.158(4) Uani 1 1 d . . . . .
H30A H 0.198583 0.652983 1.058176 0.237 Uiso 1 1 calc R U . . .
H30B H 0.342228 0.634797 1.105970 0.237 Uiso 1 1 calc R U . . .
H30C H 0.220768 0.594176 1.088544 0.237 Uiso 1 1 calc R U . . .
N11 N 0.3395(14) 0.6021(5) 0.9161(8) 0.206(5) Uani 1 1 d . . . . .
F1G F 0.6246(14) 0.7305(8) 0.6059(14) 0.186(8) Uani 0.414(14) 1 d D U P C 1
F1H F 0.760(3) 0.7449(10) 0.5033(9) 0.228(10) Uani 0.414(14) 1 d D U P C 1
F1A F 0.773(3) 0.7521(7) 0.6408(9) 0.224(9) Uani 0.586(14) 1 d . U P C 2
F1B F 0.6482(15) 0.7355(5) 0.5220(10) 0.175(6) Uani 0.586(14) 1 d . U P C 2
F1C F 0.846(2) 0.7111(9) 0.5330(12) 0.242(8) Uani 0.586(14) 1 d . U P C 2
F1D F 0.7167(14) 0.6739(5) 0.6248(7) 0.142(5) Uani 0.586(14) 1 d . U P C 2
C27B C -0.248(9) 0.581(2) 0.982(6) 0.134(8) Uani 0.236(15) 1 d D . P B 2
H27A H -0.341661 0.583882 0.952780 0.161 Uiso 0.236(15) 1 calc R U P B 2
H27B H -0.237625 0.598833 1.039093 0.161 Uiso 0.236(15) 1 calc R U P B 2
C28C C -0.052(9) 0.507(3) 1.033(5) 0.154(7) Uani 0.117(12) 1 d D U P B 3
H28A H -0.097268 0.491516 1.078893 0.230 Uiso 0.117(12) 1 calc R U P B 3
H28B H -0.056294 0.484031 0.983163 0.230 Uiso 0.117(12) 1 calc R U P B 3
H28C H 0.043362 0.513961 1.054993 0.230 Uiso 0.117(12) 1 calc R U P B 3
C27C C -0.123(11) 0.560(3) 1.005(6) 0.134(8) Uani 0.117(12) 1 d D . P B 3
H27D H -0.219408 0.553036 0.983827 0.161 Uiso 0.117(12) 1 calc R U P B 3
H27C H -0.119793 0.582954 1.055627 0.161 Uiso 0.117(12) 1 calc R U P B 3
C28A C -0.306(2) 0.5365(7) 0.9523(11) 0.154(7) Uani 0.646(16) 1 d D U P B 1
H28D H -0.346390 0.523199 1.002536 0.230 Uiso 0.646(16) 1 calc R U P B 1
H28E H -0.377808 0.551156 0.910386 0.230 Uiso 0.646(16) 1 calc R U P B 1
H28F H -0.261597 0.508213 0.924947 0.230 Uiso 0.646(16) 1 calc R U P B 1
O4C O -0.059(7) 0.5875(8) 0.933(3) 0.116(4) Uani 0.117(12) 1 d D . P B 3
C28B C -0.184(7) 0.5258(19) 0.982(3) 0.154(7) Uani 0.236(15) 1 d D U P B 2
H28G H -0.233859 0.502710 1.017234 0.230 Uiso 0.236(15) 1 calc R U P B 2
H28H H -0.190830 0.512723 0.922641 0.230 Uiso 0.236(15) 1 calc R U P B 2
H28I H -0.089201 0.527328 1.006957 0.230 Uiso 0.236(15) 1 calc R U P B 2
F2E F 0.901(3) 0.4543(19) 0.811(2) 0.189(18) Uani 0.160(13) 1 d D U P A 2
B2B B 0.802(3) 0.4473(12) 0.742(2) 0.090(3) Uani 0.160(13) 1 d D . P A 2
F2F F 0.811(4) 0.3982(15) 0.709(3) 0.084(11) Uani 0.160(13) 1 d D U P A 2
F2G F 0.677(4) 0.4547(18) 0.769(3) 0.13(2) Uani 0.160(13) 1 d D U P A 2
F2H F 0.820(5) 0.4825(14) 0.678(3) 0.168(16) Uani 0.160(13) 1 d D U P A 2
C27A C -0.200(3) 0.5795(8) 0.9827(18) 0.134(8) Uani 0.646(16) 1 d D . P B 1
H27E H -0.243559 0.608616 1.010127 0.161 Uiso 0.646(16) 1 calc R U P B 1
H27F H -0.126606 0.565399 1.024782 0.161 Uiso 0.646(16) 1 calc R U P B 1
O4B O -0.140(8) 0.5955(19) 0.925(3) 0.116(4) Uani 0.236(15) 1 d D . P B 2


_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 N3 2.138(4) . ?
Fe1 N10 2.163(5) . ?
Fe1 N8 2.145(4) . ?
Fe1 N6 2.186(5) . ?
Fe1 N1 2.185(5) . ?
Fe1 N5 2.149(5) . ?
F2A B2A 1.360(12) . ?
N3 C4 1.323(7) . ?
N3 C8 1.341(7) . ?
O2 C12 1.306(9) . ?
O2 C13 1.478(8) . ?
N7 N6 1.362(6) . ?
N7 C18 1.418(7) . ?
N7 C17 1.335(8) . ?
N10 N9 1.354(6) . ?
N10 C25 1.319(8) . ?
N9 C22 1.405(7) . ?
N9 C23 1.367(8) . ?
N8 C18 1.324(7) . ?
N8 C22 1.343(7) . ?
N2 N1 1.355(6) . ?
N2 C4 1.412(7) . ?
N2 C3 1.353(8) . ?
N4 N5 1.368(6) . ?
N4 C8 1.384(7) . ?
N4 C9 1.359(8) . ?
O3 C26 1.182(8) . ?
N6 C15 1.327(8) . ?
O1 C12 1.195(8) . ?
F2B B2A 1.369(13) . ?
N1 C1 1.329(8) . ?
F2C B2A 1.375(14) . ?
O4A C26 1.346(10) . ?
O4A C27A 1.487(16) . ?
N5 C11 1.320(8) . ?
F2D B2A 1.369(12) . ?
C19 H19 0.9300 . ?
C19 C18 1.372(7) . ?
C19 C20 1.387(8) . ?
C4 C5 1.378(8) . ?
C20 C26 1.518(8) . ?
C20 C21 1.365(8) . ?
C8 C7 1.389(8) . ?
C26 O4C 1.356(19) . ?
C26 O4B 1.350(18) . ?
C22 C21 1.387(8) . ?
C12 C6 1.517(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.368(10) . ?
C21 H21 0.9300 . ?
C6 C7 1.380(9) . ?
C6 C5 1.371(9) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.350(10) . ?
C5 H5 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.319(10) . ?
C17 H17 0.9300 . ?
C17 C16 1.343(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.407(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.363(9) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.400(10) . ?
C16 H16 0.9300 . ?
C16 C15 1.379(9) . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C24 H24 0.9300 . ?
F1E B1 1.368(14) . ?
F1F B1 1.344(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.426(14) . ?
B1 F1G 1.326(13) . ?
B1 F1H 1.382(14) . ?
B1 F1A 1.267(16) . ?
B1 F1B 1.302(13) . ?
B1 F1C 1.294(14) . ?
B1 F1D 1.350(14) . ?
C29 C30 1.428(13) . ?
C29 N11 1.109(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27B H27A 0.9700 . ?
C27B H27B 0.9700 . ?
C27B C28B 1.54(2) . ?
C27B O4B 1.49(2) . ?
C28C H28A 0.9600 . ?
C28C H28B 0.9600 . ?
C28C H28C 0.9600 . ?
C28C C27C 1.540(10) . ?
C27C H27D 0.9700 . ?
C27C H27C 0.9700 . ?
C27C O4C 1.49(2) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C28A C27A 1.54(2) . ?
C28B H28G 0.9600 . ?
C28B H28H 0.9600 . ?
C28B H28I 0.9600 . ?
F2E B2B 1.34(2) . ?
B2B F2F 1.35(2) . ?
B2B F2G 1.35(2) . ?
B2B F2H 1.35(2) . ?
C27A H27E 0.9700 . ?
C27A H27F 0.9700 . ?

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
N3 Fe1 N10 120.47(18) . . ?
N3 Fe1 N8 159.21(19) . . ?
N3 Fe1 N6 94.28(17) . . ?
N3 Fe1 N1 72.83(18) . . ?
N3 Fe1 N5 73.00(19) . . ?
N10 Fe1 N6 145.14(18) . . ?
N10 Fe1 N1 97.6(2) . . ?
N8 Fe1 N10 72.88(18) . . ?
N8 Fe1 N6 73.05(18) . . ?
N8 Fe1 N1 90.32(17) . . ?
N8 Fe1 N5 124.32(18) . . ?
N1 Fe1 N6 89.7(2) . . ?
N5 Fe1 N10 94.6(2) . . ?
N5 Fe1 N6 98.5(2) . . ?
N5 Fe1 N1 145.32(19) . . ?
C4 N3 Fe1 120.9(4) . . ?
C4 N3 C8 119.0(5) . . ?
C8 N3 Fe1 120.0(4) . . ?
C12 O2 C13 116.3(7) . . ?
N6 N7 C18 117.2(5) . . ?
C17 N7 N6 111.9(5) . . ?
C17 N7 C18 130.7(5) . . ?
N9 N10 Fe1 115.7(4) . . ?
C25 N10 Fe1 139.5(4) . . ?
C25 N10 N9 104.5(5) . . ?
N10 N9 C22 118.6(5) . . ?
N10 N9 C23 110.3(5) . . ?
C23 N9 C22 131.1(5) . . ?
C18 N8 Fe1 120.0(4) . . ?
C18 N8 C22 119.6(5) . . ?
C22 N8 Fe1 120.3(4) . . ?
N1 N2 C4 118.2(5) . . ?
C3 N2 N1 111.6(5) . . ?
C3 N2 C4 130.2(5) . . ?
N5 N4 C8 117.9(5) . . ?
C9 N4 N5 111.5(5) . . ?
C9 N4 C8 130.5(5) . . ?
N7 N6 Fe1 115.1(4) . . ?
C15 N6 Fe1 141.2(4) . . ?
C15 N6 N7 103.5(5) . . ?
N2 N1 Fe1 114.8(4) . . ?
C1 N1 Fe1 140.4(5) . . ?
C1 N1 N2 104.3(5) . . ?
C26 O4A C27A 108.9(12) . . ?
N4 N5 Fe1 115.7(4) . . ?
C11 N5 Fe1 139.5(5) . . ?
C11 N5 N4 104.7(5) . . ?
C18 C19 H19 121.8 . . ?
C18 C19 C20 116.5(6) . . ?
C20 C19 H19 121.8 . . ?
N8 C18 N7 113.9(5) . . ?
N8 C18 C19 123.2(5) . . ?
C19 C18 N7 122.8(6) . . ?
N3 C4 N2 112.8(5) . . ?
N3 C4 C5 123.8(6) . . ?
C5 C4 N2 123.4(6) . . ?
C19 C20 C26 120.5(6) . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 C26 117.8(6) . . ?
N3 C8 N4 113.0(5) . . ?
N3 C8 C7 121.6(6) . . ?
N4 C8 C7 125.3(5) . . ?
O3 C26 O4A 128.6(8) . . ?
O3 C26 C20 124.5(8) . . ?
O3 C26 O4C 116(2) . . ?
O3 C26 O4B 115(2) . . ?
O4A C26 C20 106.5(8) . . ?
O4C C26 C20 109(2) . . ?
O4B C26 C20 121(2) . . ?
N8 C22 N9 112.2(5) . . ?
N8 C22 C21 121.2(6) . . ?
C21 C22 N9 126.6(5) . . ?
O2 C12 C6 110.9(6) . . ?
O1 C12 O2 125.1(6) . . ?
O1 C12 C6 123.9(8) . . ?
N1 C1 H1 124.1 . . ?
N1 C1 C2 111.9(6) . . ?
C2 C1 H1 124.1 . . ?
C20 C21 C22 117.8(5) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
C7 C6 C12 117.8(6) . . ?
C5 C6 C12 120.5(7) . . ?
C5 C6 C7 121.7(6) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 C8 117.4(6) . . ?
C6 C7 H7 121.3 . . ?
N4 C9 H9 126.7 . . ?
C10 C9 N4 106.5(7) . . ?
C10 C9 H9 126.7 . . ?
C4 C5 H5 121.8 . . ?
C6 C5 C4 116.5(6) . . ?
C6 C5 H5 121.8 . . ?
N9 C23 H23 125.7 . . ?
C24 C23 N9 108.6(6) . . ?
C24 C23 H23 125.7 . . ?
N7 C17 H17 126.4 . . ?
N7 C17 C16 107.2(6) . . ?
C16 C17 H17 126.4 . . ?
N10 C25 H25 124.1 . . ?
N10 C25 C24 111.9(6) . . ?
C24 C25 H25 124.1 . . ?
N2 C3 H3 126.8 . . ?
N2 C3 C2 106.3(6) . . ?
C2 C3 H3 126.8 . . ?
C1 C2 H2 127.0 . . ?
C3 C2 C1 106.0(7) . . ?
C3 C2 H2 127.0 . . ?
N5 C11 H11 124.4 . . ?
N5 C11 C10 111.1(7) . . ?
C10 C11 H11 124.4 . . ?
F2A B2A F2B 109.0(9) . . ?
F2A B2A F2C 109.8(9) . . ?
F2A B2A F2D 109.3(10) . . ?
F2B B2A F2C 110.0(11) . . ?
F2B B2A F2D 107.2(9) . . ?
F2D B2A F2C 111.5(9) . . ?
C17 C16 H16 127.2 . . ?
C17 C16 C15 105.7(6) . . ?
C15 C16 H16 127.2 . . ?
N6 C15 C16 111.7(6) . . ?
N6 C15 H15 124.2 . . ?
C16 C15 H15 124.2 . . ?
C9 C10 C11 106.2(7) . . ?
C9 C10 H10 126.9 . . ?
C11 C10 H10 126.9 . . ?
C23 C24 C25 104.7(6) . . ?
C23 C24 H24 127.7 . . ?
C25 C24 H24 127.7 . . ?
O2 C13 H13A 109.8 . . ?
O2 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 O2 109.3(9) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
F1E B1 F1H 105.1(11) . . ?
F1F B1 F1E 109.9(10) . . ?
F1F B1 F1H 107.7(11) . . ?
F1G B1 F1E 113.4(11) . . ?
F1G B1 F1F 112.2(12) . . ?
F1G B1 F1H 108.1(11) . . ?
F1A B1 F1B 109.4(16) . . ?
F1A B1 F1C 112.8(16) . . ?
F1A B1 F1D 104.2(10) . . ?
F1B B1 F1D 116.4(11) . . ?
F1C B1 F1B 101.6(12) . . ?
F1C B1 F1D 112.7(12) . . ?
N11 C29 C30 178.8(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H27A C27B H27B 111.6 . . ?
C28B C27B H27A 114.5 . . ?
C28B C27B H27B 114.5 . . ?
O4B C27B H27A 114.5 . . ?
O4B C27B H27B 114.5 . . ?
O4B C27B C28B 85(3) . . ?
H28A C28C H28B 109.5 . . ?
H28A C28C H28C 109.5 . . ?
H28B C28C H28C 109.5 . . ?
C27C C28C H28A 109.5 . . ?
C27C C28C H28B 109.5 . . ?
C27C C28C H28C 109.5 . . ?
C28C C27C H27D 108.9 . . ?
C28C C27C H27C 108.9 . . ?
H27D C27C H27C 107.8 . . ?
O4C C27C C28C 113(5) . . ?
O4C C27C H27D 108.9 . . ?
O4C C27C H27C 108.9 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
C26 O4C C27C 124(5) . . ?
C27B C28B H28G 109.5 . . ?
C27B C28B H28H 109.5 . . ?
C27B C28B H28I 109.5 . . ?
H28G C28B H28H 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
F2E B2B F2F 109.7(13) . . ?
F2E B2B F2G 109.3(13) . . ?
F2E B2B F2H 109.4(13) . . ?
F2F B2B F2G 110.2(13) . . ?
F2F B2B F2H 108.9(13) . . ?
F2G B2B F2H 109.3(13) . . ?
O4A C27A C28A 105.0(18) . . ?
O4A C27A H27E 110.7 . . ?
O4A C27A H27F 110.7 . . ?
C28A C27A H27E 110.7 . . ?
C28A C27A H27F 110.7 . . ?
H27E C27A H27F 108.8 . . ?
C26 O4B C27B 131(5) . . ?

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 N3 C4 N2 -3.5(6) . . . . ?
Fe1 N3 C4 C5 177.4(5) . . . . ?
Fe1 N3 C8 N4 2.3(6) . . . . ?
Fe1 N3 C8 C7 -175.6(4) . . . . ?
Fe1 N10 N9 C22 -5.2(6) . . . . ?
Fe1 N10 N9 C23 174.5(4) . . . . ?
Fe1 N10 C25 C24 -172.7(5) . . . . ?
Fe1 N8 C18 N7 -5.1(6) . . . . ?
Fe1 N8 C18 C19 173.5(4) . . . . ?
Fe1 N8 C22 N9 3.8(6) . . . . ?
Fe1 N8 C22 C21 -175.6(4) . . . . ?
Fe1 N6 C15 C16 176.3(5) . . . . ?
Fe1 N1 C1 C2 170.3(6) . . . . ?
Fe1 N5 C11 C10 -177.1(5) . . . . ?
N3 C4 C5 C6 -2.0(9) . . . . ?
N3 C8 C7 C6 -1.6(8) . . . . ?
O2 C12 C6 C7 -176.5(6) . . . . ?
O2 C12 C6 C5 1.5(9) . . . . ?
N7 N6 C15 C16 0.7(7) . . . . ?
N7 C17 C16 C15 0.3(8) . . . . ?
N10 N9 C22 N8 1.0(7) . . . . ?
N10 N9 C22 C21 -179.6(5) . . . . ?
N10 N9 C23 C24 0.5(7) . . . . ?
N10 C25 C24 C23 -0.5(9) . . . . ?
N9 N10 C25 C24 0.8(8) . . . . ?
N9 C22 C21 C20 -177.3(5) . . . . ?
N9 C23 C24 C25 0.0(8) . . . . ?
N8 C22 C21 C20 2.0(9) . . . . ?
N2 N1 C1 C2 -0.2(8) . . . . ?
N2 C4 C5 C6 179.0(5) . . . . ?
N2 C3 C2 C1 -0.3(9) . . . . ?
N4 N5 C11 C10 -0.5(8) . . . . ?
N4 C8 C7 C6 -179.2(5) . . . . ?
N4 C9 C10 C11 -0.8(8) . . . . ?
O3 C26 O4C C27C 39(8) . . . . ?
O3 C26 O4B C27B 23(10) . . . . ?
N6 N7 C18 N8 -1.6(7) . . . . ?
N6 N7 C18 C19 179.7(5) . . . . ?
N6 N7 C17 C16 0.1(8) . . . . ?
O1 C12 C6 C7 2.9(10) . . . . ?
O1 C12 C6 C5 -179.1(6) . . . . ?
N1 N2 C4 N3 -2.3(8) . . . . ?
N1 N2 C4 C5 176.8(6) . . . . ?
N1 N2 C3 C2 0.2(8) . . . . ?
N1 C1 C2 C3 0.3(10) . . . . ?
N5 N4 C8 N3 2.3(7) . . . . ?
N5 N4 C8 C7 -179.9(5) . . . . ?
N5 N4 C9 C10 0.5(8) . . . . ?
N5 C11 C10 C9 0.9(9) . . . . ?
C19 C20 C26 O3 -171.3(7) . . . . ?
C19 C20 C26 O4A 1.6(15) . . . . ?
C19 C20 C26 O4C 45(3) . . . . ?
C19 C20 C26 O4B 9(4) . . . . ?
C19 C20 C21 C22 -2.4(9) . . . . ?
C18 N7 N6 Fe1 7.3(6) . . . . ?
C18 N7 N6 C15 -175.7(5) . . . . ?
C18 N7 C17 C16 174.5(6) . . . . ?
C18 N8 C22 N9 179.7(5) . . . . ?
C18 N8 C22 C21 0.2(8) . . . . ?
C18 C19 C20 C26 -178.0(6) . . . . ?
C18 C19 C20 C21 0.4(9) . . . . ?
C4 N3 C8 N4 179.1(5) . . . . ?
C4 N3 C8 C7 1.2(8) . . . . ?
C4 N2 N1 Fe1 6.6(7) . . . . ?
C4 N2 N1 C1 179.9(5) . . . . ?
C4 N2 C3 C2 -179.7(6) . . . . ?
C20 C19 C18 N7 -179.5(5) . . . . ?
C20 C19 C18 N8 2.0(9) . . . . ?
C20 C26 O4C C27C -174(6) . . . . ?
C20 C26 O4B C27B -157(7) . . . . ?
C8 N3 C4 N2 179.7(5) . . . . ?
C8 N3 C4 C5 0.6(9) . . . . ?
C8 N4 N5 Fe1 -5.7(6) . . . . ?
C8 N4 N5 C11 176.7(5) . . . . ?
C8 N4 C9 C10 -175.6(6) . . . . ?
C26 O4A C27A C28A 171.0(18) . . . . ?
C26 C20 C21 C22 176.2(5) . . . . ?
C22 N9 C23 C24 -179.9(6) . . . . ?
C22 N8 C18 N7 179.0(5) . . . . ?
C22 N8 C18 C19 -2.4(9) . . . . ?
C12 O2 C13 C14 -176.7(9) . . . . ?
C12 C6 C7 C8 178.0(5) . . . . ?
C12 C6 C5 C4 -176.3(6) . . . . ?
C21 C20 C26 O3 10.1(10) . . . . ?
C21 C20 C26 O4A -177.0(14) . . . . ?
C21 C20 C26 O4C -133(3) . . . . ?
C21 C20 C26 O4B -170(4) . . . . ?
C7 C6 C5 C4 1.6(9) . . . . ?
C9 N4 N5 Fe1 177.5(4) . . . . ?
C9 N4 N5 C11 0.0(7) . . . . ?
C9 N4 C8 N3 178.3(6) . . . . ?
C9 N4 C8 C7 -3.9(10) . . . . ?
C5 C6 C7 C8 0.1(9) . . . . ?
C23 N9 C22 N8 -178.6(6) . . . . ?
C23 N9 C22 C21 0.8(10) . . . . ?
C17 N7 N6 Fe1 -177.5(4) . . . . ?
C17 N7 N6 C15 -0.5(7) . . . . ?
C17 N7 C18 N8 -175.8(6) . . . . ?
C17 N7 C18 C19 5.5(10) . . . . ?
C17 C16 C15 N6 -0.7(9) . . . . ?
C25 N10 N9 C22 179.6(5) . . . . ?
C25 N10 N9 C23 -0.8(7) . . . . ?
C3 N2 N1 Fe1 -173.3(4) . . . . ?
C3 N2 N1 C1 0.0(7) . . . . ?
C3 N2 C4 N3 177.6(6) . . . . ?
C3 N2 C4 C5 -3.2(10) . . . . ?
C13 O2 C12 O1 -4.7(11) . . . . ?
C13 O2 C12 C6 174.7(7) . . . . ?
C28C C27C O4C C26 -155(7) . . . . ?
C28B C27B O4B C26 -145(8) . . . . ?
C27A O4A C26 O3 -13(3) . . . . ?
C27A O4A C26 C20 174.6(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.921
_oxdiff_exptl_absorpt_empirical_full_min 0.523
####################################################################### 
# 
# 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_skr369
_database_code_depnum_ccdc_archive 'CCDC 2330938'
loop_
_audit_author_name
_audit_author_address
'Asato Mizuno'
'Department of Life and Coordination Complex Molecular Science, Institute for Molecular Science'
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;
_audit_creation_date             2024-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Fe N10 O4, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H29 B2 F8 Fe N11 O4'
_chemical_formula_weight         837.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O B F'
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'
F F 0.0171 0.0103 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   10.7191(2)
_cell_length_b                   24.0393(3)
_cell_length_c                   14.5992(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.3980(10)
_cell_angle_gamma                90
_cell_volume                     3711.42(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27707
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.0560
_cell_measurement_theta_min      1.7670
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            58355
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.104
_diffrn_ambient_temperature      300
_diffrn_detector                 'imaging plate (34 cm diameter)'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00  90.00   1.00  300.60    --    0.00 180.00 120.00  180
  2  ω    -90.00  90.00   1.00  300.60    --    0.00 180.00 298.00  180
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0324150000
_diffrn_orient_matrix_UB_12      0.0205631000
_diffrn_orient_matrix_UB_13      0.0218397000
_diffrn_orient_matrix_UB_21      0.0341093000
_diffrn_orient_matrix_UB_22      0.0211343000
_diffrn_orient_matrix_UB_23      -0.0191638000
_diffrn_orient_matrix_UB_31      -0.0477864000
_diffrn_orient_matrix_UB_32      0.0011196000
_diffrn_orient_matrix_UB_33      -0.0397580000
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6534
_reflns_number_total             8179
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+1.5487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1400
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F2G-B2B
 1.44 with sigma of 0.02
 C27-C28A = C27-C28B
 1.54 with sigma of 0.02
 B2B-F2G \\sim B2B-F2F \\sim B2B-F2H \\sim B2B-F2E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1J \\sim F1E \\sim F1B \\sim F1F \\sim F1K \\sim F1D \\sim F1H \\sim F1I \\sim
F1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F2C \\sim F2G: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F2H \\sim F2D: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C28A) = Uanis(C28B)
Uanis(F2B) = Uanis(F2F)
Uanis(F2A) = Uanis(F2E)
Uanis(B2B) = Uanis(B2A)
Uanis(F2C) = Uanis(F2G)
4. Others
 1*[Sof(F1D)+Sof(F1A)+Sof(F1B)]+1*[Sof(F1H)+Sof(F1E)+Sof(F1F)]+1*[Sof(F1I)+
 Sof(F1J)+Sof(F1K)]=1 with esd of 0.0001
 Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(F1D)=Sof(F1A)=Sof(F1B)=FVAR(2)
 Sof(F2G)=Sof(F2F)=Sof(F2H)=Sof(F2E)=Sof(B2B)=1-FVAR(3)
 Sof(F2D)=Sof(F2A)=Sof(F2C)=Sof(F2B)=Sof(B2A)=FVAR(3)
 Sof(F1H)=Sof(F1E)=Sof(F1F)=FVAR(4)
 Sof(F1I)=Sof(F1J)=Sof(F1K)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C27(H27C,H27D), C13(H13A,H13B)
5.b Me refined with riding coordinates:
 C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F)
5.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C5(H5), C7(H7), C25(H25), C9(H9), C15(H15), C11(H11),
 C23(H23), C10(H10), C1(H1), C24(H24), C16(H16), C2(H2), C3(H3), C17(H17)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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_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 0.31409(3) 0.68145(2) 0.71923(2) 0.03788(11) Uani 1 1 d . . . . .
N8 N 0.20933(16) 0.67806(7) 0.81208(11) 0.0388(4) Uani 1 1 d . . . . .
N3 N 0.41757(16) 0.67419(7) 0.62603(11) 0.0399(4) Uani 1 1 d . . . . .
N9 N 0.34150(17) 0.74252(7) 0.88599(11) 0.0425(4) Uani 1 1 d . . . . .
N6 N 0.18998(17) 0.62670(7) 0.66276(11) 0.0448(4) Uani 1 1 d . . . . .
N4 N 0.29130(17) 0.74064(7) 0.55126(11) 0.0431(4) Uani 1 1 d . . . . .
N5 N 0.23772(17) 0.73943(7) 0.63117(12) 0.0437(4) Uani 1 1 d . . . . .
N7 N 0.10235(17) 0.61333(7) 0.71871(12) 0.0457(4) Uani 1 1 d . . . . .
O4 O -0.0394(2) 0.59921(8) 1.03083(13) 0.0785(6) Uani 1 1 d . . . . .
N1 N 0.42942(18) 0.62237(7) 0.77492(12) 0.0468(4) Uani 1 1 d . . . . .
O3 O 0.0228(2) 0.67846(9) 1.10396(13) 0.0726(5) Uani 1 1 d . . . . .
F1L F 0.80038(19) 0.64850(9) 0.73593(17) 0.1109(7) Uani 1 1 d . . . . .
N10 N 0.39630(17) 0.73852(7) 0.80665(12) 0.0441(4) Uani 1 1 d . . . . .
O1 O 0.6028(2) 0.67103(9) 0.33447(13) 0.0759(6) Uani 1 1 d . . . . .
N2 N 0.51426(18) 0.60638(8) 0.71859(12) 0.0481(4) Uani 1 1 d . . . . .
F2D F 0.8053(7) 0.4751(3) 0.7237(5) 0.128(3) Uani 0.765(3) 1 d . U P A 1
C22 C 0.23858(19) 0.70735(8) 0.89109(13) 0.0392(4) Uani 1 1 d . . . . .
C18 C 0.11675(19) 0.64027(8) 0.80445(13) 0.0406(4) Uani 1 1 d . . . . .
C4 C 0.5050(2) 0.63403(9) 0.63300(14) 0.0425(4) Uani 1 1 d . . . . .
C20 C 0.0818(2) 0.65966(9) 0.95659(14) 0.0440(5) Uani 1 1 d . . . . .
C19 C 0.0502(2) 0.62884(9) 0.87539(14) 0.0448(5) Uani 1 1 d . . . . .
H19 H -0.012726 0.601851 0.869324 0.054 Uiso 1 1 calc R U . . .
O2 O 0.6860(2) 0.59747(9) 0.41734(15) 0.0859(7) Uani 1 1 d . . . . .
C6 C 0.5453(2) 0.65324(9) 0.48255(14) 0.0460(5) Uani 1 1 d . . . . .
C8 C 0.39117(19) 0.70328(8) 0.54681(13) 0.0396(4) Uani 1 1 d . . . . .
C26 C 0.0188(2) 0.64791(10) 1.03917(16) 0.0523(5) Uani 1 1 d . . . . .
C21 C 0.1757(2) 0.70036(9) 0.96551(14) 0.0438(5) Uani 1 1 d . . . . .
H21 H 0.195042 0.721747 1.019034 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5722(2) 0.62142(9) 0.56312(15) 0.0480(5) Uani 1 1 d . . . . .
H5 H 0.632239 0.593175 0.569305 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4536(2) 0.69489(9) 0.47280(14) 0.0447(5) Uani 1 1 d . . . . .
H7 H 0.435524 0.715980 0.418866 0.054 Uiso 1 1 calc R U . . .
F2A F 0.7692(4) 0.50499(16) 0.5836(3) 0.1220(13) Uani 0.765(3) 1 d . . P A 1
C25 C 0.4832(2) 0.77811(10) 0.81445(16) 0.0534(5) Uani 1 1 d . . . . .
H25 H 0.535950 0.785118 0.771130 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2373(2) 0.78144(10) 0.49293(16) 0.0539(5) Uani 1 1 d . . . . .
H9 H 0.257073 0.790329 0.434996 0.065 Uiso 1 1 calc R U . . .
C12 C 0.6129(2) 0.64222(11) 0.40196(17) 0.0558(6) Uani 1 1 d . . . . .
C15 C 0.1544(3) 0.59818(10) 0.58474(16) 0.0580(6) Uani 1 1 d . . . . .
H15 H 0.196607 0.598528 0.533904 0.070 Uiso 1 1 calc R U . . .
C11 C 0.1514(2) 0.77919(10) 0.62098(17) 0.0544(5) Uani 1 1 d . . . . .
H11 H 0.099544 0.787804 0.664231 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3955(2) 0.78479(10) 0.94123(16) 0.0537(5) Uani 1 1 d . . . . .
H23 H 0.375078 0.795586 0.998141 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1488(3) 0.80662(11) 0.53579(19) 0.0622(6) Uani 1 1 d . . . . .
H10 H 0.096894 0.836195 0.513111 0.075 Uiso 1 1 calc R U . . .
C1 C 0.4555(3) 0.59033(10) 0.84962(16) 0.0601(6) Uani 1 1 d . . . . .
H1 H 0.412945 0.591603 0.900208 0.072 Uiso 1 1 calc R U . . .
F2C F 0.7244(4) 0.41457(18) 0.6081(2) 0.1319(16) Uani 0.765(3) 1 d . U P A 1
C24 C 0.4847(3) 0.80801(11) 0.89704(18) 0.0608(6) Uani 1 1 d . . . . .
H24 H 0.536786 0.837956 0.917596 0.073 Uiso 1 1 calc R U . . .
C16 C 0.0452(3) 0.56772(12) 0.58985(19) 0.0694(7) Uani 1 1 d . . . . .
H16 H 0.002282 0.544790 0.543896 0.083 Uiso 1 1 calc R U . . .
C2 C 0.5553(3) 0.55458(12) 0.84188(19) 0.0725(8) Uani 1 1 d . . . . .
H2 H 0.590673 0.528348 0.885309 0.087 Uiso 1 1 calc R U . . .
C3 C 0.5911(3) 0.56544(11) 0.75834(19) 0.0632(6) Uani 1 1 d . . . . .
H3 H 0.655706 0.548120 0.733556 0.076 Uiso 1 1 calc R U . . .
F2B F 0.9207(3) 0.44299(14) 0.6308(2) 0.1238(11) Uani 0.765(3) 1 d . . P A 1
C17 C 0.0133(3) 0.57782(10) 0.67459(18) 0.0593(6) Uani 1 1 d . . . . .
H17 H -0.055683 0.563357 0.697847 0.071 Uiso 1 1 calc R U . . .
C27 C -0.0970(4) 0.58036(15) 1.1097(3) 0.0957(11) Uani 1 1 d D . . . .
H27A H -0.175370 0.600121 1.111786 0.115 Uiso 0.731(15) 1 calc R U P B 1
H27B H -0.040091 0.586594 1.167593 0.115 Uiso 0.731(15) 1 calc R U P B 1
H27C H -0.131904 0.611557 1.139204 0.115 Uiso 0.269(15) 1 calc R U P B 2
H27D H -0.034961 0.561771 1.155303 0.115 Uiso 0.269(15) 1 calc R U P B 2
C13 C 0.7473(4) 0.57651(16) 0.3423(3) 0.1006(12) Uani 1 1 d . . . . .
H13A H 0.746140 0.604753 0.294748 0.121 Uiso 1 1 calc R U . . .
H13B H 0.834629 0.567125 0.365882 0.121 Uiso 1 1 calc R U . . .
F1D F 0.8063(18) 0.7334(6) 0.7973(6) 0.122(4) Uani 0.412(3) 1 d . U P C 1
B1A B 0.8090(3) 0.70445(13) 0.72074(18) 0.0560(7) Uani 1 1 d . . . . .
F1A F 0.7098(13) 0.7243(4) 0.6538(9) 0.092(4) Uani 0.412(3) 1 d . U P C 1
B2A B 0.8014(6) 0.4577(3) 0.6375(4) 0.0744(12) Uani 0.765(3) 1 d . . P A 1
C29 C 0.3628(4) 0.61006(18) 0.1226(3) 0.1018(12) Uani 1 1 d . . . . .
C30 C 0.3304(4) 0.64002(18) 0.2001(3) 0.1012(11) Uani 1 1 d . . . . .
H30A H 0.240065 0.642671 0.194175 0.152 Uiso 1 1 calc R U . . .
H30B H 0.366080 0.676701 0.201651 0.152 Uiso 1 1 calc R U . . .
H30C H 0.363287 0.620788 0.256542 0.152 Uiso 1 1 calc R U . . .
F1B F 0.9223(10) 0.7145(3) 0.6875(12) 0.103(3) Uani 0.412(3) 1 d . U P C 1
N11 N 0.3860(7) 0.5872(2) 0.0614(3) 0.192(3) Uani 1 1 d . . . . .
C14 C 0.6812(6) 0.5287(2) 0.3044(4) 0.171(3) Uani 1 1 d . . . . .
H14A H 0.612784 0.539638 0.256982 0.256 Uiso 1 1 calc R U . . .
H14B H 0.648270 0.509052 0.352523 0.256 Uiso 1 1 calc R U . . .
H14C H 0.737876 0.504838 0.278006 0.256 Uiso 1 1 calc R U . . .
C28A C -0.1213(14) 0.5199(3) 1.0943(7) 0.163(5) Uani 0.731(15) 1 d D . P B 1
H28A H -0.159363 0.505061 1.144273 0.245 Uiso 0.731(15) 1 calc R U P B 1
H28B H -0.177390 0.514456 1.036657 0.245 Uiso 0.731(15) 1 calc R U P B 1
H28C H -0.042897 0.501007 1.092140 0.245 Uiso 0.731(15) 1 calc R U P B 1
C28B C -0.200(3) 0.5408(10) 1.0695(16) 0.163(5) Uani 0.269(15) 1 d D . P B 2
H28D H -0.241378 0.526808 1.118118 0.245 Uiso 0.269(15) 1 calc R U P B 2
H28E H -0.259719 0.559828 1.024279 0.245 Uiso 0.269(15) 1 calc R U P B 2
H28F H -0.163364 0.510344 1.040281 0.245 Uiso 0.269(15) 1 calc R U P B 2
F2G F 0.6438(12) 0.4518(5) 0.6304(7) 0.1319(16) Uani 0.235(3) 1 d D U P A 2
F1H F 0.713(2) 0.7255(8) 0.7605(13) 0.139(6) Uani 0.287(3) 1 d . U P C 2
F1E F 0.790(2) 0.7169(5) 0.6339(7) 0.103(4) Uani 0.287(3) 1 d . U P C 2
F1F F 0.9259(14) 0.7273(5) 0.7673(16) 0.094(5) Uani 0.287(3) 1 d . U P C 2
F2F F 0.8172(14) 0.4092(6) 0.6304(9) 0.1238(11) Uani 0.235(3) 1 d D . P A 2
F2H F 0.790(2) 0.4746(8) 0.7373(14) 0.096(5) Uani 0.235(3) 1 d D U P A 2
F2E F 0.8181(14) 0.4888(6) 0.5709(14) 0.1220(13) Uani 0.235(3) 1 d D . P A 2
B2B B 0.7733(15) 0.4628(8) 0.6435(13) 0.0744(12) Uani 0.235(3) 1 d D . P A 2
F1I F 0.6917(14) 0.7254(6) 0.702(2) 0.135(8) Uani 0.300(3) 1 d . U P C 3
F1J F 0.863(3) 0.7072(10) 0.6502(13) 0.166(9) Uani 0.300(3) 1 d . U P C 3
F1K F 0.8726(19) 0.7285(5) 0.7951(9) 0.082(4) Uani 0.300(3) 1 d . U P C 3


_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 N8 1.8979(16) . ?
Fe1 N3 1.8988(17) . ?
Fe1 N6 1.9555(18) . ?
Fe1 N5 1.9805(18) . ?
Fe1 N1 1.9694(18) . ?
Fe1 N10 1.9799(18) . ?
N8 C22 1.344(2) . ?
N8 C18 1.337(3) . ?
N3 C4 1.338(3) . ?
N3 C8 1.341(2) . ?
N9 N10 1.385(2) . ?
N9 C22 1.402(3) . ?
N9 C23 1.366(3) . ?
N6 N7 1.380(2) . ?
N6 C15 1.331(3) . ?
N4 N5 1.382(2) . ?
N4 C8 1.407(3) . ?
N4 C9 1.364(3) . ?
N5 C11 1.322(3) . ?
N7 C18 1.395(2) . ?
N7 C17 1.362(3) . ?
O4 C26 1.323(3) . ?
O4 C27 1.464(3) . ?
N1 N2 1.377(2) . ?
N1 C1 1.327(3) . ?
O3 C26 1.193(3) . ?
F1L B1A 1.369(4) . ?
N10 C25 1.324(3) . ?
O1 C12 1.195(3) . ?
N2 C4 1.404(3) . ?
N2 C3 1.352(3) . ?
F2D B2A 1.320(7) . ?
C22 C21 1.379(3) . ?
C18 C19 1.377(3) . ?
C4 C5 1.375(3) . ?
C20 C19 1.392(3) . ?
C20 C26 1.502(3) . ?
C20 C21 1.394(3) . ?
C19 H19 0.9300 . ?
O2 C12 1.328(3) . ?
O2 C13 1.456(3) . ?
C6 C5 1.393(3) . ?
C6 C7 1.394(3) . ?
C6 C12 1.503(3) . ?
C8 C7 1.376(3) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
F2A B2A 1.393(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.401(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.404(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.358(4) . ?
C10 H10 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.391(4) . ?
F2C B2A 1.351(7) . ?
C24 H24 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.358(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(4) . ?
C3 H3 0.9300 . ?
F2B B2A 1.346(6) . ?
C17 H17 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C27 C28A 1.488(7) . ?
C27 C28B 1.500(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.415(6) . ?
F1D B1A 1.321(10) . ?
B1A F1A 1.405(10) . ?
B1A F1B 1.401(8) . ?
B1A F1H 1.360(11) . ?
B1A F1E 1.285(10) . ?
B1A F1F 1.435(12) . ?
B1A F1I 1.340(12) . ?
B1A F1J 1.264(14) . ?
B1A F1K 1.318(11) . ?
C29 C30 1.431(5) . ?
C29 N11 1.111(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
F2G B2B 1.396(13) . ?
F2F B2B 1.396(16) . ?
F2H B2B 1.380(15) . ?
F2E B2B 1.383(15) . ?

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
N8 Fe1 N3 172.26(7) . . ?
N8 Fe1 N6 80.27(7) . . ?
N8 Fe1 N5 105.29(7) . . ?
N8 Fe1 N1 94.53(7) . . ?
N8 Fe1 N10 79.77(7) . . ?
N3 Fe1 N6 94.18(7) . . ?
N3 Fe1 N5 80.06(7) . . ?
N3 Fe1 N1 80.14(7) . . ?
N3 Fe1 N10 105.96(7) . . ?
N6 Fe1 N5 91.11(7) . . ?
N6 Fe1 N1 91.52(8) . . ?
N6 Fe1 N10 159.84(7) . . ?
N1 Fe1 N5 160.16(7) . . ?
N1 Fe1 N10 92.89(8) . . ?
N10 Fe1 N5 91.38(8) . . ?
C22 N8 Fe1 120.54(14) . . ?
C18 N8 Fe1 119.18(13) . . ?
C18 N8 C22 119.57(17) . . ?
C4 N3 Fe1 119.72(13) . . ?
C4 N3 C8 119.23(17) . . ?
C8 N3 Fe1 120.28(14) . . ?
N10 N9 C22 116.58(16) . . ?
C23 N9 N10 110.42(18) . . ?
C23 N9 C22 132.75(18) . . ?
N7 N6 Fe1 112.91(12) . . ?
C15 N6 Fe1 141.97(17) . . ?
C15 N6 N7 105.02(18) . . ?
N5 N4 C8 116.72(16) . . ?
C9 N4 N5 110.44(18) . . ?
C9 N4 C8 132.75(18) . . ?
N4 N5 Fe1 112.21(12) . . ?
C11 N5 Fe1 142.14(16) . . ?
C11 N5 N4 105.64(18) . . ?
N6 N7 C18 115.89(16) . . ?
C17 N7 N6 111.00(18) . . ?
C17 N7 C18 132.98(19) . . ?
C26 O4 C27 117.0(2) . . ?
N2 N1 Fe1 112.71(12) . . ?
C1 N1 Fe1 142.35(17) . . ?
C1 N1 N2 104.93(19) . . ?
N9 N10 Fe1 112.48(12) . . ?
C25 N10 Fe1 141.87(16) . . ?
C25 N10 N9 105.47(18) . . ?
N1 N2 C4 116.23(17) . . ?
C3 N2 N1 111.26(19) . . ?
C3 N2 C4 132.5(2) . . ?
N8 C22 N9 110.23(17) . . ?
N8 C22 C21 122.48(19) . . ?
C21 C22 N9 127.25(18) . . ?
N8 C18 N7 111.23(17) . . ?
N8 C18 C19 122.77(18) . . ?
C19 C18 N7 125.94(19) . . ?
N3 C4 N2 110.85(17) . . ?
N3 C4 C5 123.22(19) . . ?
C5 C4 N2 125.90(19) . . ?
C19 C20 C26 120.3(2) . . ?
C19 C20 C21 121.63(19) . . ?
C21 C20 C26 118.00(19) . . ?
C18 C19 C20 116.8(2) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
C12 O2 C13 118.6(3) . . ?
C5 C6 C7 121.70(19) . . ?
C5 C6 C12 120.3(2) . . ?
C7 C6 C12 118.0(2) . . ?
N3 C8 N4 110.37(17) . . ?
N3 C8 C7 122.64(19) . . ?
C7 C8 N4 126.97(18) . . ?
O4 C26 C20 111.1(2) . . ?
O3 C26 O4 125.0(2) . . ?
O3 C26 C20 123.9(2) . . ?
C22 C21 C20 116.73(18) . . ?
C22 C21 H21 121.6 . . ?
C20 C21 H21 121.6 . . ?
C4 C5 C6 116.4(2) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C6 C7 H7 121.6 . . ?
C8 C7 C6 116.79(19) . . ?
C8 C7 H7 121.6 . . ?
N10 C25 H25 124.7 . . ?
N10 C25 C24 110.6(2) . . ?
C24 C25 H25 124.7 . . ?
N4 C9 H9 126.6 . . ?
C10 C9 N4 106.8(2) . . ?
C10 C9 H9 126.6 . . ?
O1 C12 O2 125.5(2) . . ?
O1 C12 C6 123.6(2) . . ?
O2 C12 C6 110.9(2) . . ?
N6 C15 H15 124.7 . . ?
N6 C15 C16 110.5(2) . . ?
C16 C15 H15 124.7 . . ?
N5 C11 H11 124.7 . . ?
N5 C11 C10 110.6(2) . . ?
C10 C11 H11 124.7 . . ?
N9 C23 H23 126.6 . . ?
C24 C23 N9 106.8(2) . . ?
C24 C23 H23 126.6 . . ?
C9 C10 C11 106.5(2) . . ?
C9 C10 H10 126.7 . . ?
C11 C10 H10 126.7 . . ?
N1 C1 H1 124.6 . . ?
N1 C1 C2 110.7(2) . . ?
C2 C1 H1 124.6 . . ?
C25 C24 H24 126.6 . . ?
C23 C24 C25 106.7(2) . . ?
C23 C24 H24 126.6 . . ?
C15 C16 H16 126.5 . . ?
C17 C16 C15 107.1(2) . . ?
C17 C16 H16 126.5 . . ?
C1 C2 H2 126.7 . . ?
C3 C2 C1 106.7(2) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 C2 106.4(2) . . ?
N2 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
N7 C17 H17 126.8 . . ?
C16 C17 N7 106.4(2) . . ?
C16 C17 H17 126.8 . . ?
O4 C27 H27A 110.6 . . ?
O4 C27 H27B 110.6 . . ?
O4 C27 H27C 110.7 . . ?
O4 C27 H27D 110.7 . . ?
O4 C27 C28A 105.7(4) . . ?
O4 C27 C28B 105.4(9) . . ?
H27A C27 H27B 108.7 . . ?
H27C C27 H27D 108.8 . . ?
C28A C27 H27A 110.6 . . ?
C28A C27 H27B 110.6 . . ?
C28B C27 H27C 110.7 . . ?
C28B C27 H27D 110.7 . . ?
O2 C13 H13A 110.0 . . ?
O2 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 O2 108.5(3) . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
F1L B1A F1A 112.5(4) . . ?
F1L B1A F1B 108.1(4) . . ?
F1L B1A F1F 112.1(5) . . ?
F1D B1A F1L 111.7(6) . . ?
F1D B1A F1A 106.9(7) . . ?
F1D B1A F1B 110.0(6) . . ?
F1B B1A F1A 107.5(6) . . ?
F1H B1A F1L 102.8(9) . . ?
F1H B1A F1F 108.6(9) . . ?
F1E B1A F1L 112.6(7) . . ?
F1E B1A F1H 109.1(9) . . ?
F1E B1A F1F 111.2(9) . . ?
F1I B1A F1L 108.5(9) . . ?
F1J B1A F1L 103.6(11) . . ?
F1J B1A F1I 110.8(11) . . ?
F1J B1A F1K 113.8(11) . . ?
F1K B1A F1L 109.7(6) . . ?
F1K B1A F1I 110.2(8) . . ?
F2D B2A F2A 104.3(6) . . ?
F2D B2A F2C 117.9(6) . . ?
F2D B2A F2B 105.6(6) . . ?
F2C B2A F2A 111.4(6) . . ?
F2B B2A F2A 108.9(5) . . ?
F2B B2A F2C 108.3(4) . . ?
N11 C29 C30 178.6(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
F2G B2B F2F 98.9(14) . . ?
F2H B2B F2G 98.0(15) . . ?
F2H B2B F2F 109.5(15) . . ?
F2H B2B F2E 132(2) . . ?
F2E B2B F2G 116.3(15) . . ?
F2E B2B F2F 98.3(14) . . ?

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 N8 C22 N9 7.0(2) . . . . ?
Fe1 N8 C22 C21 -170.80(15) . . . . ?
Fe1 N8 C18 N7 -8.2(2) . . . . ?
Fe1 N8 C18 C19 169.09(16) . . . . ?
Fe1 N3 C4 N2 -6.7(2) . . . . ?
Fe1 N3 C4 C5 171.31(17) . . . . ?
Fe1 N3 C8 N4 6.1(2) . . . . ?
Fe1 N3 C8 C7 -172.23(16) . . . . ?
Fe1 N6 N7 C18 -0.3(2) . . . . ?
Fe1 N6 N7 C17 176.21(16) . . . . ?
Fe1 N6 C15 C16 -175.1(2) . . . . ?
Fe1 N5 C11 C10 178.79(19) . . . . ?
Fe1 N1 N2 C4 0.0(2) . . . . ?
Fe1 N1 N2 C3 -179.38(17) . . . . ?
Fe1 N1 C1 C2 178.9(2) . . . . ?
Fe1 N10 C25 C24 173.72(19) . . . . ?
N8 C22 C21 C20 2.1(3) . . . . ?
N8 C18 C19 C20 1.4(3) . . . . ?
N3 C4 C5 C6 0.4(3) . . . . ?
N3 C8 C7 C6 1.5(3) . . . . ?
N9 N10 C25 C24 -0.6(3) . . . . ?
N9 C22 C21 C20 -175.23(19) . . . . ?
N9 C23 C24 C25 -0.5(3) . . . . ?
N6 Fe1 N8 C22 176.81(16) . . . . ?
N6 Fe1 N8 C18 6.51(15) . . . . ?
N6 Fe1 N3 C4 -85.38(16) . . . . ?
N6 Fe1 N3 C8 84.50(16) . . . . ?
N6 N7 C18 N8 5.2(3) . . . . ?
N6 N7 C18 C19 -172.0(2) . . . . ?
N6 N7 C17 C16 0.8(3) . . . . ?
N6 C15 C16 C17 -0.4(3) . . . . ?
N4 N5 C11 C10 -0.5(3) . . . . ?
N4 C8 C7 C6 -176.51(19) . . . . ?
N4 C9 C10 C11 -0.5(3) . . . . ?
N5 Fe1 N8 C22 -94.72(16) . . . . ?
N5 Fe1 N8 C18 94.98(16) . . . . ?
N5 Fe1 N3 C4 -175.78(17) . . . . ?
N5 Fe1 N3 C8 -5.90(15) . . . . ?
N5 N4 C8 N3 -2.1(2) . . . . ?
N5 N4 C8 C7 176.06(19) . . . . ?
N5 N4 C9 C10 0.2(3) . . . . ?
N5 C11 C10 C9 0.6(3) . . . . ?
N7 N6 C15 C16 0.8(3) . . . . ?
N7 C18 C19 C20 178.22(19) . . . . ?
N1 Fe1 N8 C22 86.03(16) . . . . ?
N1 Fe1 N8 C18 -84.27(16) . . . . ?
N1 Fe1 N3 C4 5.44(16) . . . . ?
N1 Fe1 N3 C8 175.32(16) . . . . ?
N1 N2 C4 N3 4.1(3) . . . . ?
N1 N2 C4 C5 -173.9(2) . . . . ?
N1 N2 C3 C2 0.2(3) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
N10 Fe1 N8 C22 -6.09(15) . . . . ?
N10 Fe1 N8 C18 -176.39(16) . . . . ?
N10 Fe1 N3 C4 95.64(16) . . . . ?
N10 Fe1 N3 C8 -94.48(16) . . . . ?
N10 N9 C22 N8 -3.5(2) . . . . ?
N10 N9 C22 C21 174.13(19) . . . . ?
N10 N9 C23 C24 0.2(3) . . . . ?
N10 C25 C24 C23 0.7(3) . . . . ?
N2 N1 C1 C2 0.2(3) . . . . ?
N2 C4 C5 C6 178.1(2) . . . . ?
C22 N8 C18 N7 -178.58(17) . . . . ?
C22 N8 C18 C19 -1.3(3) . . . . ?
C22 N9 N10 Fe1 -1.0(2) . . . . ?
C22 N9 N10 C25 175.23(18) . . . . ?
C22 N9 C23 C24 -173.7(2) . . . . ?
C18 N8 C22 N9 177.23(17) . . . . ?
C18 N8 C22 C21 -0.5(3) . . . . ?
C18 N7 C17 C16 176.5(2) . . . . ?
C4 N3 C8 N4 175.99(17) . . . . ?
C4 N3 C8 C7 -2.3(3) . . . . ?
C4 N2 C3 C2 -179.1(2) . . . . ?
C19 C20 C26 O4 15.4(3) . . . . ?
C19 C20 C26 O3 -165.5(2) . . . . ?
C19 C20 C21 C22 -2.0(3) . . . . ?
C8 N3 C4 N2 -176.69(18) . . . . ?
C8 N3 C4 C5 1.3(3) . . . . ?
C8 N4 N5 Fe1 -2.2(2) . . . . ?
C8 N4 N5 C11 177.30(18) . . . . ?
C8 N4 C9 C10 -176.3(2) . . . . ?
C26 O4 C27 C28A -164.0(7) . . . . ?
C26 O4 C27 C28B 155.6(13) . . . . ?
C26 C20 C19 C18 -176.83(19) . . . . ?
C26 C20 C21 C22 175.24(19) . . . . ?
C21 C20 C19 C18 0.4(3) . . . . ?
C21 C20 C26 O4 -161.9(2) . . . . ?
C21 C20 C26 O3 17.2(3) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C5 C6 C12 O1 -173.0(2) . . . . ?
C5 C6 C12 O2 5.7(3) . . . . ?
C7 C6 C5 C4 -1.2(3) . . . . ?
C7 C6 C12 O1 8.7(4) . . . . ?
C7 C6 C12 O2 -172.6(2) . . . . ?
C9 N4 N5 Fe1 -179.32(14) . . . . ?
C9 N4 N5 C11 0.2(2) . . . . ?
C9 N4 C8 N3 174.1(2) . . . . ?
C9 N4 C8 C7 -7.7(4) . . . . ?
C12 O2 C13 C14 -103.7(4) . . . . ?
C12 C6 C5 C4 -179.4(2) . . . . ?
C12 C6 C7 C8 178.58(19) . . . . ?
C15 N6 N7 C18 -177.50(19) . . . . ?
C15 N6 N7 C17 -1.0(3) . . . . ?
C15 C16 C17 N7 -0.3(3) . . . . ?
C23 N9 N10 Fe1 -175.95(14) . . . . ?
C23 N9 N10 C25 0.2(2) . . . . ?
C23 N9 C22 N8 170.1(2) . . . . ?
C23 N9 C22 C21 -12.3(4) . . . . ?
C1 N1 N2 C4 179.2(2) . . . . ?
C1 N1 N2 C3 -0.2(3) . . . . ?
C1 C2 C3 N2 0.0(3) . . . . ?
C3 N2 C4 N3 -176.7(2) . . . . ?
C3 N2 C4 C5 5.3(4) . . . . ?
C17 N7 C18 N8 -170.3(2) . . . . ?
C17 N7 C18 C19 12.5(4) . . . . ?
C27 O4 C26 O3 -3.6(4) . . . . ?
C27 O4 C26 C20 175.5(3) . . . . ?
C13 O2 C12 O1 -8.5(4) . . . . ?
C13 O2 C12 C6 172.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.248
_oxdiff_exptl_absorpt_empirical_full_min 0.817
####################################################################### 
# 
# 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_mrskk200302
_database_code_depnum_ccdc_archive 'CCDC 1988543'
loop_
_audit_author_name
_audit_author_address
'Lydia Karmazin'
;University of Strasbourg
France
;
_audit_update_record             
;
2020-03-05 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H13 N5 O2'
_chemical_formula_sum            'C14 H13 N5 O2'
_chemical_formula_weight         283.29

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8023(6)
_cell_length_b                   19.2239(8)
_cell_length_c                   10.1384(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.037(2)
_cell_angle_gamma                90
_cell_volume                     2689.62(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      29.15

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7195
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88924
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.271
_diffrn_reflns_theta_max         29.162
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7257
_reflns_number_gt                6320
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0508P)²+1.0357P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7257
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_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
C1 C 0.98109(7) 0.35498(6) 0.50884(10) 0.0218(2) Uani 1 1 d . . . . .
H1 H 1.0163 0.3953 0.5350 0.026 Uiso 1 1 calc R U . . .
C2 C 1.00668(8) 0.30780(6) 0.41427(10) 0.0239(2) Uani 1 1 d . . . . .
H2 H 1.0626 0.3085 0.3610 0.029 Uiso 1 1 calc R U . . .
C3 C 0.93172(8) 0.25798(6) 0.41354(11) 0.0250(2) Uani 1 1 d . . . . .
H3 H 0.9301 0.2184 0.3573 0.030 Uiso 1 1 calc R U . . .
C4 C 0.84172(7) 0.36284(5) 0.66087(9) 0.01657(18) Uani 1 1 d . . . . .
C5 C 0.75450(7) 0.33353(5) 0.69898(9) 0.01726(18) Uani 1 1 d . . . . .
H5 H 0.7271 0.2947 0.6539 0.021 Uiso 1 1 calc R U . . .
C6 C 0.70926(7) 0.36374(5) 0.80625(9) 0.01652(18) Uani 1 1 d . . . . .
C7 C 0.74977(7) 0.42175(5) 0.86842(9) 0.01744(18) Uani 1 1 d . . . . .
H7 H 0.7200 0.4430 0.9419 0.021 Uiso 1 1 calc R U . . .
C8 C 0.83606(7) 0.44707(5) 0.81779(9) 0.01659(18) Uani 1 1 d . . . . .
C9 C 0.90039(8) 0.59338(6) 0.99816(11) 0.0242(2) Uani 1 1 d . . . . .
H9 H 0.8908 0.6274 1.0647 0.029 Uiso 1 1 calc R U . . .
C10 C 0.98074(8) 0.59245(6) 0.91463(11) 0.0244(2) Uani 1 1 d . . . . .
H10 H 1.0334 0.6243 0.9138 0.029 Uiso 1 1 calc R U . . .
C11 C 0.96660(7) 0.53582(6) 0.83486(10) 0.0219(2) Uani 1 1 d . . . . .
H11 H 1.0079 0.5202 0.7670 0.026 Uiso 1 1 calc R U . . .
C12 C 0.61697(7) 0.33399(5) 0.85883(9) 0.01702(18) Uani 1 1 d . . . . .
C13 C 0.50524(7) 0.24021(6) 0.83419(10) 0.0215(2) Uani 1 1 d . . . . .
H13A H 0.4786 0.2123 0.7599 0.026 Uiso 1 1 calc R U . . .
H13B H 0.4553 0.2744 0.8599 0.026 Uiso 1 1 calc R U . . .
C14 C 0.52791(9) 0.19318(6) 0.94892(12) 0.0298(2) Uani 1 1 d . . . . .
H14A H 0.5804 0.1614 0.9256 0.045 Uiso 1 1 calc R U . . .
H14B H 0.4701 0.1662 0.9707 0.045 Uiso 1 1 calc R U . . .
H14C H 0.5480 0.2212 1.0254 0.045 Uiso 1 1 calc R U . . .
C15 C 0.43995(7) 0.50045(5) 0.84341(10) 0.01972(19) Uani 1 1 d . . . . .
H15 H 0.4495 0.5389 0.9011 0.024 Uiso 1 1 calc R U . . .
C16 C 0.36699(7) 0.45251(5) 0.84790(10) 0.0219(2) Uani 1 1 d . . . . .
H16 H 0.3154 0.4506 0.9086 0.026 Uiso 1 1 calc R U . . .
C17 C 0.38500(8) 0.40652(5) 0.74260(10) 0.0219(2) Uani 1 1 d . . . . .
H17 H 0.3454 0.3675 0.7214 0.026 Uiso 1 1 calc R U . . .
C18 C 0.58096(7) 0.51551(5) 0.69636(9) 0.01628(18) Uani 1 1 d . . . . .
C19 C 0.63089(7) 0.48996(5) 0.58835(9) 0.01705(18) Uani 1 1 d . . . . .
H19 H 0.6086 0.4505 0.5402 0.020 Uiso 1 1 calc R U . . .
C20 C 0.71485(7) 0.52499(5) 0.55456(9) 0.01692(18) Uani 1 1 d . . . . .
C21 C 0.74549(7) 0.58298(5) 0.62620(9) 0.01775(18) Uani 1 1 d . . . . .
H21 H 0.8029 0.6074 0.6047 0.021 Uiso 1 1 calc R U . . .
C22 C 0.68816(7) 0.60344(5) 0.73073(9) 0.01660(18) Uani 1 1 d . . . . .
C23 C 0.79262(8) 0.75121(6) 0.86774(11) 0.0250(2) Uani 1 1 d . . . . .
H23 H 0.8388 0.7879 0.8709 0.030 Uiso 1 1 calc R U . . .
C24 C 0.72040(8) 0.74134(6) 0.96245(11) 0.0250(2) Uani 1 1 d . . . . .
H24 H 0.7091 0.7687 1.0386 0.030 Uiso 1 1 calc R U . . .
C25 C 0.67012(8) 0.68376(5) 0.92104(10) 0.0209(2) Uani 1 1 d . . . . .
H25 H 0.6163 0.6630 0.9628 0.025 Uiso 1 1 calc R U . . .
C26 C 0.77594(7) 0.50197(5) 0.44144(9) 0.01843(18) Uani 1 1 d . . . . .
C27 C 0.79612(7) 0.41904(5) 0.27212(9) 0.01885(19) Uani 1 1 d . . . . .
H27A H 0.8628 0.4062 0.3001 0.023 Uiso 1 1 calc R U . . .
H27B H 0.7998 0.4556 0.2037 0.023 Uiso 1 1 calc R U . . .
C28 C 0.74312(8) 0.35636(5) 0.21866(10) 0.0229(2) Uani 1 1 d . . . . .
H28A H 0.7377 0.3213 0.2884 0.034 Uiso 1 1 calc R U . . .
H28B H 0.7790 0.3368 0.1448 0.034 Uiso 1 1 calc R U . . .
H28C H 0.6782 0.3702 0.1880 0.034 Uiso 1 1 calc R U . . .
N1 N 0.89513(6) 0.33266(4) 0.55806(8) 0.01819(17) Uani 1 1 d . . . . .
N2 N 0.86358(7) 0.27251(5) 0.50024(9) 0.02381(19) Uani 1 1 d . . . . .
N3 N 0.88262(6) 0.41849(4) 0.71682(8) 0.01739(16) Uani 1 1 d . . . . .
N4 N 0.88134(6) 0.50626(4) 0.87207(8) 0.01746(16) Uani 1 1 d . . . . .
N5 N 0.83967(6) 0.54136(5) 0.97328(9) 0.02130(18) Uani 1 1 d . . . . .
N6 N 0.49650(6) 0.48222(4) 0.73968(8) 0.01725(16) Uani 1 1 d . . . . .
N7 N 0.46354(7) 0.42396(5) 0.67649(9) 0.02082(17) Uani 1 1 d . . . . .
N8 N 0.60743(6) 0.57103(4) 0.76682(8) 0.01707(16) Uani 1 1 d . . . . .
N9 N 0.71277(6) 0.66215(4) 0.80771(8) 0.01729(16) Uani 1 1 d . . . . .
N10 N 0.78861(6) 0.70330(5) 0.77360(9) 0.02176(18) Uani 1 1 d . . . . .
O1 O 0.57354(5) 0.35838(4) 0.95015(7) 0.02245(16) Uani 1 1 d . . . . .
O2 O 0.59133(5) 0.27697(4) 0.79166(7) 0.01911(15) Uani 1 1 d . . . . .
O3 O 0.84758(6) 0.53247(5) 0.40688(8) 0.02970(19) Uani 1 1 d . . . . .
O4 O 0.74172(5) 0.44422(4) 0.38487(7) 0.01892(15) Uani 1 1 d . . . . .


_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
C1 N1 1.3647(13) . ?
C1 C2 1.3708(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.4098(15) . ?
C2 H2 0.9500 . ?
C3 N2 1.3285(14) . ?
C3 H3 0.9500 . ?
C4 N3 1.3316(13) . ?
C4 C5 1.3903(13) . ?
C4 N1 1.4123(12) . ?
C5 C6 1.3909(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.3931(13) . ?
C6 C12 1.5029(13) . ?
C7 C8 1.3931(13) . ?
C7 H7 0.9500 . ?
C8 N3 1.3366(12) . ?
C8 N4 1.4056(12) . ?
C9 N5 1.3262(14) . ?
C9 C10 1.4076(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.3680(15) . ?
C10 H10 0.9500 . ?
C11 N4 1.3662(13) . ?
C11 H11 0.9500 . ?
C12 O1 1.2069(12) . ?
C12 O2 1.3348(12) . ?
C13 O2 1.4547(11) . ?
C13 C14 1.5017(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3663(14) . ?
C15 N6 1.3666(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.4117(15) . ?
C16 H16 0.9500 . ?
C17 N7 1.3277(13) . ?
C17 H17 0.9500 . ?
C18 N8 1.3317(12) . ?
C18 C19 1.3938(13) . ?
C18 N6 1.4071(12) . ?
C19 C20 1.3885(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.3922(13) . ?
C20 C26 1.5024(13) . ?
C21 C22 1.3908(13) . ?
C21 H21 0.9500 . ?
C22 N8 1.3336(13) . ?
C22 N9 1.4101(12) . ?
C23 N10 1.3268(13) . ?
C23 C24 1.4094(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.3684(15) . ?
C24 H24 0.9500 . ?
C25 N9 1.3653(12) . ?
C25 H25 0.9500 . ?
C26 O3 1.2070(13) . ?
C26 O4 1.3321(12) . ?
C27 O4 1.4615(11) . ?
C27 C28 1.5054(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N1 N2 1.3642(12) . ?
N4 N5 1.3639(11) . ?
N6 N7 1.3643(11) . ?
N9 N10 1.3618(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
N1 C1 C2 106.52(9) . . ?
N1 C1 H1 126.7 . . ?
C2 C1 H1 126.7 . . ?
C1 C2 C3 104.76(9) . . ?
C1 C2 H2 127.6 . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 112.46(10) . . ?
N2 C3 H3 123.8 . . ?
C2 C3 H3 123.8 . . ?
N3 C4 C5 124.74(9) . . ?
N3 C4 N1 114.93(8) . . ?
C5 C4 N1 120.31(9) . . ?
C4 C5 C6 116.82(9) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
C5 C6 C7 120.39(9) . . ?
C5 C6 C12 120.92(9) . . ?
C7 C6 C12 118.68(8) . . ?
C6 C7 C8 116.85(9) . . ?
C6 C7 H7 121.6 . . ?
C8 C7 H7 121.6 . . ?
N3 C8 C7 124.38(9) . . ?
N3 C8 N4 114.59(8) . . ?
C7 C8 N4 121.04(9) . . ?
N5 C9 C10 112.21(9) . . ?
N5 C9 H9 123.9 . . ?
C10 C9 H9 123.9 . . ?
C11 C10 C9 105.09(9) . . ?
C11 C10 H10 127.5 . . ?
C9 C10 H10 127.5 . . ?
N4 C11 C10 106.39(9) . . ?
N4 C11 H11 126.8 . . ?
C10 C11 H11 126.8 . . ?
O1 C12 O2 125.43(9) . . ?
O1 C12 C6 124.07(9) . . ?
O2 C12 C6 110.50(8) . . ?
O2 C13 C14 111.24(9) . . ?
O2 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
O2 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N6 106.51(9) . . ?
C16 C15 H15 126.7 . . ?
N6 C15 H15 126.7 . . ?
C15 C16 C17 104.90(9) . . ?
C15 C16 H16 127.5 . . ?
C17 C16 H16 127.5 . . ?
N7 C17 C16 112.34(9) . . ?
N7 C17 H17 123.8 . . ?
C16 C17 H17 123.8 . . ?
N8 C18 C19 124.68(9) . . ?
N8 C18 N6 114.70(8) . . ?
C19 C18 N6 120.61(9) . . ?
C20 C19 C18 116.73(9) . . ?
C20 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
C19 C20 C21 120.44(9) . . ?
C19 C20 C26 121.86(9) . . ?
C21 C20 C26 117.70(9) . . ?
C22 C21 C20 116.89(9) . . ?
C22 C21 H21 121.6 . . ?
C20 C21 H21 121.6 . . ?
N8 C22 C21 124.52(9) . . ?
N8 C22 N9 114.59(8) . . ?
C21 C22 N9 120.89(9) . . ?
N10 C23 C24 112.08(10) . . ?
N10 C23 H23 124.0 . . ?
C24 C23 H23 124.0 . . ?
C25 C24 C23 105.12(9) . . ?
C25 C24 H24 127.4 . . ?
C23 C24 H24 127.4 . . ?
N9 C25 C24 106.28(9) . . ?
N9 C25 H25 126.9 . . ?
C24 C25 H25 126.9 . . ?
O3 C26 O4 124.46(9) . . ?
O3 C26 C20 123.54(9) . . ?
O4 C26 C20 112.00(8) . . ?
O4 C27 C28 107.07(8) . . ?
O4 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O4 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 N1 C1 112.48(8) . . ?
N2 N1 C4 119.91(8) . . ?
C1 N1 C4 127.56(9) . . ?
C3 N2 N1 103.78(9) . . ?
C4 N3 C8 116.77(8) . . ?
N5 N4 C11 112.27(8) . . ?
N5 N4 C8 120.30(8) . . ?
C11 N4 C8 127.43(8) . . ?
C9 N5 N4 104.04(8) . . ?
N7 N6 C15 112.44(8) . . ?
N7 N6 C18 119.86(8) . . ?
C15 N6 C18 127.70(9) . . ?
C17 N7 N6 103.80(8) . . ?
C18 N8 C22 116.73(8) . . ?
N10 N9 C25 112.46(8) . . ?
N10 N9 C22 120.20(8) . . ?
C25 N9 C22 127.31(9) . . ?
C23 N10 N9 104.05(8) . . ?
C12 O2 C13 117.27(8) . . ?
C26 O4 C27 115.44(7) . . ?

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
N1 C1 C2 C3 -0.41(12) . . . . ?
C1 C2 C3 N2 0.32(13) . . . . ?
N3 C4 C5 C6 -2.24(14) . . . . ?
N1 C4 C5 C6 176.15(8) . . . . ?
C4 C5 C6 C7 1.67(14) . . . . ?
C4 C5 C6 C12 -177.30(8) . . . . ?
C5 C6 C7 C8 0.09(14) . . . . ?
C12 C6 C7 C8 179.09(8) . . . . ?
C6 C7 C8 N3 -1.62(14) . . . . ?
C6 C7 C8 N4 178.62(8) . . . . ?
N5 C9 C10 C11 -0.09(13) . . . . ?
C9 C10 C11 N4 0.18(12) . . . . ?
C5 C6 C12 O1 -178.84(9) . . . . ?
C7 C6 C12 O1 2.17(14) . . . . ?
C5 C6 C12 O2 1.97(12) . . . . ?
C7 C6 C12 O2 -177.02(8) . . . . ?
N6 C15 C16 C17 0.12(11) . . . . ?
C15 C16 C17 N7 0.08(12) . . . . ?
N8 C18 C19 C20 1.01(14) . . . . ?
N6 C18 C19 C20 -178.39(8) . . . . ?
C18 C19 C20 C21 -0.50(14) . . . . ?
C18 C19 C20 C26 179.07(9) . . . . ?
C19 C20 C21 C22 -0.28(14) . . . . ?
C26 C20 C21 C22 -179.86(8) . . . . ?
C20 C21 C22 N8 0.69(14) . . . . ?
C20 C21 C22 N9 -179.13(8) . . . . ?
N10 C23 C24 C25 -0.22(13) . . . . ?
C23 C24 C25 N9 0.17(12) . . . . ?
C19 C20 C26 O3 177.59(10) . . . . ?
C21 C20 C26 O3 -2.83(15) . . . . ?
C19 C20 C26 O4 -2.58(13) . . . . ?
C21 C20 C26 O4 177.00(8) . . . . ?
C2 C1 N1 N2 0.39(12) . . . . ?
C2 C1 N1 C4 177.58(9) . . . . ?
N3 C4 N1 N2 175.24(8) . . . . ?
C5 C4 N1 N2 -3.29(14) . . . . ?
N3 C4 N1 C1 -1.76(14) . . . . ?
C5 C4 N1 C1 179.70(9) . . . . ?
C2 C3 N2 N1 -0.08(13) . . . . ?
C1 N1 N2 C3 -0.19(12) . . . . ?
C4 N1 N2 C3 -177.62(9) . . . . ?
C5 C4 N3 C8 0.85(14) . . . . ?
N1 C4 N3 C8 -177.62(8) . . . . ?
C7 C8 N3 C4 1.18(14) . . . . ?
N4 C8 N3 C4 -179.05(8) . . . . ?
C10 C11 N4 N5 -0.21(12) . . . . ?
C10 C11 N4 C8 179.40(9) . . . . ?
N3 C8 N4 N5 178.19(8) . . . . ?
C7 C8 N4 N5 -2.03(14) . . . . ?
N3 C8 N4 C11 -1.40(14) . . . . ?
C7 C8 N4 C11 178.38(10) . . . . ?
C10 C9 N5 N4 -0.03(12) . . . . ?
C11 N4 N5 C9 0.15(12) . . . . ?
C8 N4 N5 C9 -179.49(9) . . . . ?
C16 C15 N6 N7 -0.28(11) . . . . ?
C16 C15 N6 C18 -179.36(9) . . . . ?
N8 C18 N6 N7 -178.76(8) . . . . ?
C19 C18 N6 N7 0.70(14) . . . . ?
N8 C18 N6 C15 0.25(14) . . . . ?
C19 C18 N6 C15 179.71(9) . . . . ?
C16 C17 N7 N6 -0.24(11) . . . . ?
C15 N6 N7 C17 0.32(11) . . . . ?
C18 N6 N7 C17 179.48(9) . . . . ?
C19 C18 N8 C22 -0.65(14) . . . . ?
N6 C18 N8 C22 178.78(8) . . . . ?
C21 C22 N8 C18 -0.24(14) . . . . ?
N9 C22 N8 C18 179.59(8) . . . . ?
C24 C25 N9 N10 -0.07(12) . . . . ?
C24 C25 N9 C22 177.93(9) . . . . ?
N8 C22 N9 N10 -174.11(8) . . . . ?
C21 C22 N9 N10 5.73(14) . . . . ?
N8 C22 N9 C25 8.02(14) . . . . ?
C21 C22 N9 C25 -172.14(9) . . . . ?
C24 C23 N10 N9 0.17(12) . . . . ?
C25 N9 N10 C23 -0.06(11) . . . . ?
C22 N9 N10 C23 -178.23(9) . . . . ?
O1 C12 O2 C13 -1.64(14) . . . . ?
C6 C12 O2 C13 177.54(8) . . . . ?
C14 C13 O2 C12 -81.92(11) . . . . ?
O3 C26 O4 C27 -1.28(15) . . . . ?
C20 C26 O4 C27 178.89(8) . . . . ?
C28 C27 O4 C26 -177.02(8) . . . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_skr405
_database_code_depnum_ccdc_archive 'CCDC 2340087'
loop_
_audit_author_name
_audit_author_address
'Asato Mizuno'
;Osaka University
Japan
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_skr405              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: No diffraction spots were observed at high-angle regions (2theta > 46.5 degree) at 300 K. Thus, the data below 2theta of 46.5 degree were used for this structural analysis.
;
# Added during the CSD deposition process: Monday 08 April 2024 10:19 AM
# end Validation Reply Form

_audit_creation_date             2020-08-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Fe N10 O4, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C30 H29 Cl2 Fe N11 O12'
_chemical_formula_weight         862.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe Cl'
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'
Cl Cl 0.1484 0.1585 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0964(11)
_cell_length_b                   33.9875(14)
_cell_length_c                   8.3387(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.291(7)
_cell_angle_gamma                90
_cell_volume                     3930.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2366
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.0090
_cell_measurement_theta_min      2.7320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14651
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        23.255
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_min         2.716
_diffrn_ambient_temperature      300
_diffrn_detector                 'imaging plate (34 cm diameter)'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  90.00   1.00  600.60    --    0.00 180.00 278.00  131
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0510453000
_diffrn_orient_matrix_UB_12      0.0002564000
_diffrn_orient_matrix_UB_13      -0.0151037000
_diffrn_orient_matrix_UB_21      0.0005084000
_diffrn_orient_matrix_UB_22      0.0208796000
_diffrn_orient_matrix_UB_23      -0.0020079000
_diffrn_orient_matrix_UB_31      -0.0001259000
_diffrn_orient_matrix_UB_32      -0.0005299000
_diffrn_orient_matrix_UB_33      -0.0851501000
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2570
_reflns_number_total             5599
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         5599
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.0874
_refine_ls_restrained_S_all      0.987
_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)+(0.1232P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2722
_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
2. Shared sites
{C26B, C26A, C26C}
3. Restrained distances
 C27B-C28B = C27A-C28A = C27C-C28C
 1.52 with sigma of 0.01
 C26A-O3A = C26B-O3B = C26C-O3C
 1.43 with sigma of 0.01
 O4B-C27B = O4A-C27A = O4C-C27C
 1.23 with sigma of 0.01
 O3A-C27A = O3B-C27B = O3C-C27C
 1.32 with sigma of 0.01
 C20-C26B \\sim C20-C26A \\sim C20-C26C
 with sigma of 0.02
 C28A-O4A \\sim C28B-O4B \\sim C28C-O4C
 with sigma of 0.02
 O3A-O4A \\sim O3B-O4B \\sim O3C-O4C
 with sigma of 0.02
 Cl2-O11 \\sim Cl2-O12 \\sim Cl2-O10 \\sim Cl2-O9
 with sigma of 0.02
 O9-O10 \\sim O10-O11 \\sim O11-O12
 with sigma of 0.02
 Cl2-O13 \\sim Cl2-O15 \\sim Cl2-O14 \\sim Cl2-O21
 with sigma of 0.02
 O13-O14 \\sim O14-O15 \\sim O15-O21 \\sim O21-O13
 with sigma of 0.02
4. Restrained planarity
 O3A, C27A, C28A, O4A
 with sigma of 0.1
 O3B, O4B, C27B, C28B
 with sigma of 0.1
 O3C, C27C, O4C, C28C
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
O11 \\sim O15: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O12 \\sim O21: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O10 \\sim O14: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O9 \\sim O13: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(C28B) = Uanis(C28A) = Uanis(C28C)
Uanis(C26B) = Uanis(C26A) = Uanis(C26C)
Uanis(O4B) = Uanis(O4A) = Uanis(O4C)
Uanis(C27B) = Uanis(C27A) = Uanis(C27C)
Uanis(O3B) = Uanis(O3A) = Uanis(O3C)
6. Rigid body (RIGU) restrains
 C27B, C28B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27A, C28A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27A, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3B, C27B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4B, C27B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3C, C27C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27C, C28C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27C, O4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 1*[Sof(O3A)+Sof(C27A)+Sof(C28A)+Sof(H28D)+Sof(H28E)+Sof(H28F)+Sof(O4A)+
 Sof(C26A)+Sof(H26C)+Sof(H26D)]+1*[Sof(O3B)+Sof(C26B)+Sof(H26A)+Sof(H26B)+
 Sof(O4B)+Sof(C27B)+Sof(C28B)+Sof(H28A)+Sof(H28B)+Sof(H28C)]+1*[Sof(C26C)+
 Sof(H26E)+Sof(H26F)+Sof(O3C)+Sof(C27C)+Sof(O4C)+Sof(C28C)+Sof(H28G)+Sof(H28H)+
 Sof(H28I)]=1 with esd of 0.001
 Sof(O13)=Sof(O15)=Sof(O14)=Sof(O21)=1-FVAR(1)
 Sof(O11)=Sof(O12)=Sof(O10)=Sof(O9)=FVAR(1)
 Sof(O3A)=Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(O4A)=Sof(C26A)=
 Sof(H26C)=Sof(H26D)=FVAR(2)
 Sof(O3B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(O4B)=Sof(C27B)=Sof(C28B)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=FVAR(3)
 Sof(C26C)=Sof(H26E)=Sof(H26F)=Sof(O3C)=Sof(C27C)=Sof(O4C)=Sof(C28C)=Sof(H28G)=
 Sof(H28H)=Sof(H28I)=FVAR(4)
8.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C26B(H26A,H26B), C26A(H26C,H26D), C26C(H26E,H26F)
8.b Me refined with riding coordinates:
 C28B(H28A,H28B,H28C), C28A(H28D,H28E,H28F), C28C(H28G,H28H,H28I)
8.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C7(H7), C2(H2), C21(H21), C3(H3), C19(H19), C9(H9), C25(H25),
 C10(H10), C15(H15), C11(H11), C23(H23), C17(H17), C24(H24), C16(H16)
8.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C01I(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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_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 0.66870(9) 0.61936(3) 0.52705(16) 0.0718(5) Uani 1 1 d . . . . .
Cl1 Cl 1.1331(2) 0.55894(8) 0.1920(4) 0.0973(9) Uani 1 1 d . . . . .
Cl2 Cl 0.4485(2) 0.67086(8) 0.9530(4) 0.0982(9) Uani 1 1 d D . . . .
O1 O 1.1499(5) 0.55666(16) 0.6806(8) 0.0813(18) Uani 1 1 d . . . . .
N3 N 0.8000(5) 0.58759(17) 0.5759(9) 0.0643(18) Uani 1 1 d . . . . .
N7 N 0.6271(6) 0.7047(2) 0.5922(9) 0.077(2) Uani 1 1 d . . . . .
N8 N 0.5393(5) 0.65198(19) 0.4752(9) 0.0683(19) Uani 1 1 d . . . . .
N10 N 0.5586(6) 0.5786(2) 0.4101(9) 0.076(2) Uani 1 1 d . . . . .
N2 N 0.8311(5) 0.61184(19) 0.3345(9) 0.0696(19) Uani 1 1 d . . . . .
N1 N 0.7397(5) 0.6290(2) 0.3185(9) 0.073(2) Uani 1 1 d . . . . .
N5 N 0.6714(6) 0.58982(19) 0.7589(9) 0.076(2) Uani 1 1 d . . . . .
N4 N 0.7525(6) 0.56687(19) 0.8113(9) 0.075(2) Uani 1 1 d . . . . .
N9 N 0.4690(6) 0.5948(2) 0.3629(9) 0.074(2) Uani 1 1 d . . . . .
N6 N 0.7045(7) 0.6793(2) 0.6173(10) 0.085(2) Uani 1 1 d . . . . .
O2 O 1.2513(5) 0.5048(2) 0.7108(10) 0.114(3) Uani 1 1 d . . . . .
C4 C 0.8644(7) 0.5899(2) 0.4758(10) 0.063(2) Uani 1 1 d . . . . .
O6 O 1.0351(6) 0.5468(2) 0.1491(10) 0.126(3) Uani 1 1 d . . . . .
C5 C 0.9550(6) 0.5722(2) 0.5107(11) 0.071(2) Uani 1 1 d . . . . .
H5 H 0.998264 0.574490 0.438947 0.086 Uiso 1 1 calc R U . . .
O3B O 0.1972(11) 0.6983(6) 0.393(5) 0.117(5) Uani 0.555(19) 1 d D . P A 2
C22 C 0.4582(7) 0.6351(2) 0.4062(10) 0.065(2) Uani 1 1 d . . . . .
C8 C 0.8272(7) 0.5676(2) 0.7134(11) 0.066(2) Uani 1 1 d . . . . .
C18 C 0.5366(8) 0.6903(2) 0.5181(11) 0.071(3) Uani 1 1 d . . . . .
C6 C 0.9790(7) 0.5515(2) 0.6533(11) 0.069(2) Uani 1 1 d . . . . .
C1 C 0.7261(8) 0.6470(2) 0.1763(13) 0.087(3) Uani 1 1 d . . . . .
H1 H 0.670771 0.660996 0.132890 0.105 Uiso 1 1 calc R U . . .
C7 C 0.9138(7) 0.5486(2) 0.7594(11) 0.073(2) Uani 1 1 d . . . . .
H7 H 0.928048 0.534603 0.856490 0.088 Uiso 1 1 calc R U . . .
C2 C 0.8078(8) 0.6422(3) 0.0972(14) 0.099(3) Uani 1 1 d . . . . .
H2 H 0.815568 0.652198 -0.003431 0.119 Uiso 1 1 calc R U . . .
C12 C 1.0743(7) 0.5302(2) 0.6957(13) 0.087(3) Uani 1 1 d . . . . .
H12A H 1.082551 0.520312 0.806411 0.105 Uiso 1 1 calc R U . . .
H12B H 1.075474 0.508031 0.622863 0.105 Uiso 1 1 calc R U . . .
C21 C 0.3695(7) 0.6542(3) 0.3723(12) 0.082(3) Uani 1 1 d . . . . .
H21 H 0.313685 0.641325 0.322950 0.099 Uiso 1 1 calc R U . . .
C3 C 0.8711(7) 0.6199(3) 0.2004(12) 0.087(3) Uani 1 1 d . . . . .
H3 H 0.931270 0.611497 0.182983 0.104 Uiso 1 1 calc R U . . .
C19 C 0.4544(8) 0.7124(3) 0.4872(13) 0.090(3) Uani 1 1 d . . . . .
H19 H 0.455264 0.739045 0.512614 0.108 Uiso 1 1 calc R U . . .
C9 C 0.7449(9) 0.5461(3) 0.9492(12) 0.094(3) Uani 1 1 d . . . . .
H9 H 0.790611 0.529042 1.005605 0.113 Uiso 1 1 calc R U . . .
O5 O 1.1825(7) 0.5540(3) 0.0616(11) 0.172(4) Uani 1 1 d . . . . .
O8 O 1.1799(7) 0.5333(3) 0.3218(12) 0.160(4) Uani 1 1 d . . . . .
C25 C 0.5485(9) 0.5408(2) 0.3569(13) 0.087(3) Uani 1 1 d . . . . .
H25 H 0.598066 0.522417 0.369518 0.105 Uiso 1 1 calc R U . . .
C13 C 1.2380(8) 0.5400(4) 0.6935(12) 0.087(3) Uani 1 1 d . . . . .
O11 O 0.4244(16) 0.6319(3) 0.987(2) 0.143(9) Uani 0.652(17) 1 d D U P B 1
C10 C 0.6578(9) 0.5553(3) 0.9878(14) 0.104(4) Uani 1 1 d . . . . .
H10 H 0.631615 0.545490 1.074480 0.125 Uiso 1 1 calc R U . . .
O7 O 1.1422(7) 0.5964(2) 0.2548(14) 0.179(4) Uani 1 1 d . . . . .
C20 C 0.3693(8) 0.6938(3) 0.4167(14) 0.091(3) Uani 1 1 d D . . . .
C15 C 0.7771(9) 0.7009(3) 0.6897(14) 0.103(3) Uani 1 1 d . . . . .
H15 H 0.839753 0.691719 0.722739 0.124 Uiso 1 1 calc R U . . .
C11 C 0.6159(8) 0.5823(3) 0.8714(14) 0.092(3) Uani 1 1 d . . . . .
H11 H 0.556150 0.593864 0.871078 0.111 Uiso 1 1 calc R U . . .
C23 C 0.4060(8) 0.5687(3) 0.2829(14) 0.101(3) Uani 1 1 d . . . . .
H23 H 0.341871 0.573321 0.236929 0.122 Uiso 1 1 calc R U . . .
C17 C 0.6531(10) 0.7409(3) 0.6521(16) 0.113(4) Uani 1 1 d . . . . .
H17 H 0.612918 0.762586 0.652401 0.136 Uiso 1 1 calc R U . . .
C24 C 0.4562(9) 0.5335(3) 0.2828(15) 0.109(4) Uani 1 1 d . . . . .
H24 H 0.431503 0.509521 0.240286 0.131 Uiso 1 1 calc R U . . .
O12 O 0.4943(12) 0.6891(4) 1.1020(15) 0.129(6) Uani 0.652(17) 1 d D U P B 1
C16 C 0.7472(12) 0.7395(3) 0.7102(18) 0.129(4) Uani 1 1 d . . . . .
H16 H 0.785867 0.760257 0.755859 0.155 Uiso 1 1 calc R U . . .
C14 C 1.3130(8) 0.5702(3) 0.6831(18) 0.140(5) Uani 1 1 d . . . . .
H14A H 1.291006 0.587407 0.592717 0.210 Uiso 1 1 calc R U . . .
H14B H 1.371478 0.557493 0.667650 0.210 Uiso 1 1 calc R U . . .
H14C H 1.324800 0.585241 0.782106 0.210 Uiso 1 1 calc R U . . .
O10 O 0.5218(14) 0.6703(6) 0.856(2) 0.181(11) Uani 0.652(17) 1 d D U P B 1
C26B C 0.2822(8) 0.7201(3) 0.389(2) 0.153(6) Uani 0.555(19) 1 d D . P A 2
H26A H 0.289312 0.740333 0.471814 0.183 Uiso 0.555(19) 1 calc R U P A 2
H26B H 0.277081 0.732844 0.283460 0.183 Uiso 0.555(19) 1 calc R U P A 2
C01E C 1.0586(17) 0.6525(5) 0.848(3) 0.188(8) Uani 1 1 d . . . . .
N11 N 0.9768(14) 0.6485(5) 0.825(3) 0.230(9) Uani 1 1 d . . . . .
C01I C 1.1606(11) 0.6544(5) 0.872(3) 0.232(11) Uani 1 1 d . . . . .
H01A H 1.180424 0.662996 0.773729 0.349 Uiso 1 1 calc R U . . .
H01B H 1.186955 0.628798 0.901389 0.349 Uiso 1 1 calc R U . . .
H01C H 1.183397 0.672642 0.958403 0.349 Uiso 1 1 calc R U . . .
O9 O 0.3723(9) 0.6936(4) 0.871(3) 0.148(7) Uani 0.652(17) 1 d D U P B 1
O4B O 0.1009(17) 0.7480(6) 0.307(5) 0.193(12) Uani 0.555(19) 1 d D . P A 2
C27B C 0.1108(14) 0.7137(6) 0.348(4) 0.152(10) Uani 0.555(19) 1 d D . P A 2
C28B C 0.0229(17) 0.6887(8) 0.354(6) 0.21(3) Uani 0.555(19) 1 d D . P A 2
H28A H 0.042698 0.662597 0.388466 0.321 Uiso 0.555(19) 1 calc R U P A 2
H28B H -0.013392 0.700037 0.429441 0.321 Uiso 0.555(19) 1 calc R U P A 2
H28C H -0.016520 0.687704 0.247415 0.321 Uiso 0.555(19) 1 calc R U P A 2
O13 O 0.403(2) 0.6584(11) 0.797(2) 0.185(17) Uani 0.348(17) 1 d D U P B 2
O15 O 0.469(3) 0.6377(9) 1.055(5) 0.18(2) Uani 0.348(17) 1 d D U P B 2
O14 O 0.5354(17) 0.6897(9) 0.939(4) 0.166(16) Uani 0.348(17) 1 d D U P B 2
O21 O 0.383(2) 0.6957(6) 1.019(4) 0.129(13) Uani 0.348(17) 1 d D U P B 2
O3A O 0.207(2) 0.6976(11) 0.296(6) 0.117(5) Uani 0.207(18) 1 d D . P A 1
C27A C 0.128(3) 0.7178(13) 0.238(7) 0.152(10) Uani 0.207(18) 1 d D . P A 1
C28A C 0.030(3) 0.698(2) 0.201(14) 0.21(3) Uani 0.207(18) 1 d D . P A 1
H28D H 0.036278 0.670876 0.228873 0.321 Uiso 0.207(18) 1 calc R U P A 1
H28E H -0.012633 0.710667 0.263321 0.321 Uiso 0.207(18) 1 calc R U P A 1
H28F H 0.004121 0.700884 0.086783 0.321 Uiso 0.207(18) 1 calc R U P A 1
O4A O 0.134(4) 0.7530(13) 0.210(11) 0.193(12) Uani 0.207(18) 1 d D . P A 1
C26A C 0.2822(8) 0.7201(3) 0.389(2) 0.153(6) Uani 0.207(18) 1 d D . P A 1
H26C H 0.265234 0.727963 0.491716 0.183 Uiso 0.207(18) 1 calc R U P A 1
H26D H 0.294568 0.743491 0.329282 0.183 Uiso 0.207(18) 1 calc R U P A 1
C26C C 0.2822(8) 0.7201(3) 0.389(2) 0.153(6) Uani 0.239(17) 1 d D . P A 3
H26E H 0.286186 0.738771 0.477447 0.183 Uiso 0.239(17) 1 calc R U P A 3
H26F H 0.280153 0.734695 0.288236 0.183 Uiso 0.239(17) 1 calc R U P A 3
O3C O 0.197(2) 0.6972(12) 0.379(10) 0.117(5) Uani 0.239(17) 1 d D . P A 3
C27C C 0.122(2) 0.7105(13) 0.438(7) 0.152(10) Uani 0.239(17) 1 d D . P A 3
O4C O 0.116(4) 0.7456(12) 0.467(9) 0.193(12) Uani 0.239(17) 1 d D . P A 3
C28C C 0.043(5) 0.683(2) 0.474(14) 0.21(3) Uani 0.239(17) 1 d D . P A 3
H28G H 0.056622 0.656796 0.444699 0.321 Uiso 0.239(17) 1 calc R U P A 3
H28H H 0.039855 0.684418 0.587591 0.321 Uiso 0.239(17) 1 calc R U P A 3
H28I H -0.017913 0.691363 0.411052 0.321 Uiso 0.239(17) 1 calc R U P A 3


_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 N3 2.118(7) . ?
Fe1 N8 2.112(7) . ?
Fe1 N10 2.178(8) . ?
Fe1 N1 2.180(7) . ?
Fe1 N5 2.172(7) . ?
Fe1 N6 2.198(8) . ?
Cl1 O6 1.426(7) . ?
Cl1 O5 1.402(7) . ?
Cl1 O8 1.452(9) . ?
Cl1 O7 1.375(8) . ?
Cl2 O11 1.408(11) . ?
Cl2 O12 1.436(11) . ?
Cl2 O10 1.424(12) . ?
Cl2 O9 1.399(12) . ?
Cl2 O13 1.408(18) . ?
Cl2 O15 1.41(2) . ?
Cl2 O14 1.406(18) . ?
Cl2 O21 1.430(16) . ?
O1 C12 1.418(9) . ?
O1 C13 1.351(11) . ?
N3 C4 1.341(9) . ?
N3 C8 1.329(10) . ?
N7 N6 1.378(10) . ?
N7 C18 1.401(12) . ?
N7 C17 1.355(11) . ?
N8 C22 1.316(10) . ?
N8 C18 1.353(10) . ?
N10 N9 1.371(9) . ?
N10 C25 1.356(10) . ?
N2 N1 1.400(9) . ?
N2 C4 1.403(10) . ?
N2 C3 1.367(10) . ?
N1 C1 1.317(11) . ?
N5 N4 1.388(9) . ?
N5 C11 1.349(10) . ?
N4 C8 1.444(10) . ?
N4 C9 1.369(10) . ?
N9 C22 1.430(10) . ?
N9 C23 1.345(11) . ?
N6 C15 1.316(12) . ?
O2 C13 1.215(11) . ?
C4 C5 1.394(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(11) . ?
O3B C26B 1.414(9) . ?
O3B C27B 1.317(10) . ?
C22 C21 1.392(12) . ?
C8 C7 1.374(11) . ?
C18 C19 1.367(12) . ?
C6 C7 1.388(11) . ?
C6 C12 1.510(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.435(12) . ?
C7 H7 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.356(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C20 1.396(12) . ?
C3 H3 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.390(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(13) . ?
C25 H25 0.9300 . ?
C25 C24 1.360(14) . ?
C13 C14 1.488(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(14) . ?
C20 C26B 1.503(14) . ?
C20 C26A 1.503(14) . ?
C20 C26C 1.503(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(14) . ?
C11 H11 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.392(13) . ?
C17 H17 0.9300 . ?
C17 C16 1.330(15) . ?
C24 H24 0.9300 . ?
C16 H16 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C26B H26A 0.9700 . ?
C26B H26B 0.9700 . ?
C01E N11 1.143(19) . ?
C01E C01I 1.42(2) . ?
C01I H01A 0.9600 . ?
C01I H01B 0.9600 . ?
C01I H01C 0.9600 . ?
O4B C27B 1.216(10) . ?
C27B C28B 1.510(10) . ?
C28B H28A 0.9600 . ?
C28B H28B 0.9600 . ?
C28B H28C 0.9600 . ?
O3A C27A 1.318(10) . ?
O3A C26A 1.421(10) . ?
C27A C28A 1.514(11) . ?
C27A O4A 1.226(10) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26C H26E 0.9700 . ?
C26C H26F 0.9700 . ?
C26C O3C 1.426(10) . ?
O3C C27C 1.319(10) . ?
C27C O4C 1.226(10) . ?
C27C C28C 1.519(11) . ?
C28C H28G 0.9600 . ?
C28C H28H 0.9600 . ?
C28C H28I 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
N3 Fe1 N10 106.8(3) . . ?
N3 Fe1 N1 73.8(3) . . ?
N3 Fe1 N5 73.6(3) . . ?
N3 Fe1 N6 105.5(3) . . ?
N8 Fe1 N3 178.7(3) . . ?
N8 Fe1 N10 73.9(3) . . ?
N8 Fe1 N1 105.1(3) . . ?
N8 Fe1 N5 107.6(3) . . ?
N8 Fe1 N6 73.8(3) . . ?
N10 Fe1 N1 97.5(3) . . ?
N10 Fe1 N6 147.7(3) . . ?
N1 Fe1 N6 91.3(3) . . ?
N5 Fe1 N10 90.1(3) . . ?
N5 Fe1 N1 147.3(3) . . ?
N5 Fe1 N6 99.0(3) . . ?
O6 Cl1 O8 107.7(5) . . ?
O5 Cl1 O6 111.4(6) . . ?
O5 Cl1 O8 106.5(6) . . ?
O7 Cl1 O6 112.6(6) . . ?
O7 Cl1 O5 112.4(6) . . ?
O7 Cl1 O8 105.8(7) . . ?
O11 Cl2 O12 108.6(8) . . ?
O11 Cl2 O10 109.2(9) . . ?
O10 Cl2 O12 103.8(12) . . ?
O9 Cl2 O11 115.2(12) . . ?
O9 Cl2 O12 111.8(9) . . ?
O9 Cl2 O10 107.4(10) . . ?
O13 Cl2 O15 109(2) . . ?
O13 Cl2 O21 108.7(13) . . ?
O15 Cl2 O21 108.3(12) . . ?
O14 Cl2 O13 108.5(12) . . ?
O14 Cl2 O15 109.3(13) . . ?
O14 Cl2 O21 113.0(18) . . ?
C13 O1 C12 114.9(7) . . ?
C4 N3 Fe1 121.1(6) . . ?
C8 N3 Fe1 122.3(5) . . ?
C8 N3 C4 116.3(7) . . ?
N6 N7 C18 118.9(8) . . ?
C17 N7 N6 111.0(9) . . ?
C17 N7 C18 130.1(10) . . ?
C22 N8 Fe1 120.7(6) . . ?
C22 N8 C18 118.2(8) . . ?
C18 N8 Fe1 121.0(7) . . ?
N9 N10 Fe1 114.7(5) . . ?
C25 N10 Fe1 140.7(8) . . ?
C25 N10 N9 104.4(8) . . ?
N1 N2 C4 117.8(7) . . ?
C3 N2 N1 110.2(7) . . ?
C3 N2 C4 131.9(8) . . ?
N2 N1 Fe1 114.0(5) . . ?
C1 N1 Fe1 140.7(7) . . ?
C1 N1 N2 105.2(7) . . ?
N4 N5 Fe1 115.0(5) . . ?
C11 N5 Fe1 141.9(8) . . ?
C11 N5 N4 102.7(8) . . ?
N5 N4 C8 117.0(7) . . ?
C9 N4 N5 111.8(8) . . ?
C9 N4 C8 131.1(9) . . ?
N10 N9 C22 116.6(8) . . ?
C23 N9 N10 111.7(7) . . ?
C23 N9 C22 131.7(9) . . ?
N7 N6 Fe1 113.6(6) . . ?
C15 N6 Fe1 141.9(8) . . ?
C15 N6 N7 104.5(8) . . ?
N3 C4 N2 113.0(8) . . ?
N3 C4 C5 122.9(8) . . ?
C5 C4 N2 124.1(8) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.5(8) . . ?
C6 C5 H5 120.8 . . ?
C27B O3B C26B 121.9(18) . . ?
N8 C22 N9 113.9(8) . . ?
N8 C22 C21 124.3(8) . . ?
C21 C22 N9 121.8(9) . . ?
N3 C8 N4 111.7(8) . . ?
N3 C8 C7 125.9(8) . . ?
C7 C8 N4 122.4(8) . . ?
N8 C18 N7 112.7(9) . . ?
N8 C18 C19 122.8(10) . . ?
C19 C18 N7 124.5(9) . . ?
C5 C6 C7 120.0(9) . . ?
C5 C6 C12 121.3(8) . . ?
C7 C6 C12 118.6(9) . . ?
N1 C1 H1 124.4 . . ?
N1 C1 C2 111.2(9) . . ?
C2 C1 H1 124.4 . . ?
C8 C7 C6 116.5(8) . . ?
C8 C7 H7 121.8 . . ?
C6 C7 H7 121.8 . . ?
C1 C2 H2 127.4 . . ?
C3 C2 C1 105.3(9) . . ?
C3 C2 H2 127.4 . . ?
O1 C12 C6 109.1(7) . . ?
O1 C12 H12A 109.9 . . ?
O1 C12 H12B 109.9 . . ?
C6 C12 H12A 109.9 . . ?
C6 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C22 C21 H21 121.9 . . ?
C22 C21 C20 116.1(9) . . ?
C20 C21 H21 121.9 . . ?
N2 C3 H3 126.0 . . ?
C2 C3 N2 108.1(9) . . ?
C2 C3 H3 126.0 . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.0(9) . . ?
C20 C19 H19 121.0 . . ?
N4 C9 H9 126.6 . . ?
C10 C9 N4 106.8(9) . . ?
C10 C9 H9 126.6 . . ?
N10 C25 H25 124.5 . . ?
N10 C25 C24 111.1(9) . . ?
C24 C25 H25 124.5 . . ?
O1 C13 C14 111.0(10) . . ?
O2 C13 O1 122.9(10) . . ?
O2 C13 C14 126.1(11) . . ?
C9 C10 H10 127.0 . . ?
C9 C10 C11 106.0(9) . . ?
C11 C10 H10 127.0 . . ?
C21 C20 C26B 124.9(11) . . ?
C21 C20 C26A 124.9(11) . . ?
C21 C20 C26C 124.9(11) . . ?
C19 C20 C21 120.5(9) . . ?
C19 C20 C26B 114.5(9) . . ?
C19 C20 C26A 114.5(9) . . ?
C19 C20 C26C 114.5(9) . . ?
N6 C15 H15 124.7 . . ?
N6 C15 C16 110.7(11) . . ?
C16 C15 H15 124.7 . . ?
N5 C11 C10 112.7(9) . . ?
N5 C11 H11 123.7 . . ?
C10 C11 H11 123.7 . . ?
N9 C23 H23 127.0 . . ?
N9 C23 C24 106.1(10) . . ?
C24 C23 H23 126.9 . . ?
N7 C17 H17 126.6 . . ?
C16 C17 N7 106.8(11) . . ?
C16 C17 H17 126.6 . . ?
C25 C24 C23 106.6(9) . . ?
C25 C24 H24 126.7 . . ?
C23 C24 H24 126.7 . . ?
C15 C16 H16 126.5 . . ?
C17 C16 C15 107.0(12) . . ?
C17 C16 H16 126.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3B C26B C20 110.9(12) . . ?
O3B C26B H26A 109.5 . . ?
O3B C26B H26B 109.5 . . ?
C20 C26B H26A 109.5 . . ?
C20 C26B H26B 109.5 . . ?
H26A C26B H26B 108.0 . . ?
N11 C01E C01I 175(2) . . ?
C01E C01I H01A 109.5 . . ?
C01E C01I H01B 109.5 . . ?
C01E C01I H01C 109.5 . . ?
H01A C01I H01B 109.5 . . ?
H01A C01I H01C 109.5 . . ?
H01B C01I H01C 109.5 . . ?
O3B C27B C28B 119.3(16) . . ?
O4B C27B O3B 121.1(18) . . ?
O4B C27B C28B 119.6(18) . . ?
C27B C28B H28A 109.5 . . ?
C27B C28B H28B 109.5 . . ?
C27B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C27A O3A C26A 115(3) . . ?
O3A C27A C28A 122(3) . . ?
O4A C27A O3A 120(2) . . ?
O4A C27A C28A 119(2) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C20 C26A H26C 110.5 . . ?
C20 C26A H26D 110.5 . . ?
O3A C26A C20 106.2(18) . . ?
O3A C26A H26C 110.5 . . ?
O3A C26A H26D 110.5 . . ?
H26C C26A H26D 108.7 . . ?
C20 C26C H26E 109.6 . . ?
C20 C26C H26F 109.6 . . ?
H26E C26C H26F 108.1 . . ?
O3C C26C C20 110(2) . . ?
O3C C26C H26E 109.6 . . ?
O3C C26C H26F 109.6 . . ?
C27C O3C C26C 121(3) . . ?
O3C C27C C28C 122(3) . . ?
O4C C27C O3C 120(2) . . ?
O4C C27C C28C 118(2) . . ?
C27C C28C H28G 109.5 . . ?
C27C C28C H28H 109.5 . . ?
C27C C28C H28I 109.5 . . ?
H28G C28C H28H 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?

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 N3 C4 N2 -5.4(9) . . . . ?
Fe1 N3 C4 C5 174.2(6) . . . . ?
Fe1 N3 C8 N4 6.7(9) . . . . ?
Fe1 N3 C8 C7 -175.2(7) . . . . ?
Fe1 N8 C22 N9 -3.8(9) . . . . ?
Fe1 N8 C22 C21 178.1(6) . . . . ?
Fe1 N8 C18 N7 1.9(9) . . . . ?
Fe1 N8 C18 C19 -179.8(7) . . . . ?
Fe1 N10 N9 C22 -4.2(8) . . . . ?
Fe1 N10 N9 C23 176.2(6) . . . . ?
Fe1 N10 C25 C24 -176.6(7) . . . . ?
Fe1 N1 C1 C2 178.1(7) . . . . ?
Fe1 N5 N4 C8 4.3(9) . . . . ?
Fe1 N5 N4 C9 -173.9(6) . . . . ?
Fe1 N5 C11 C10 170.6(7) . . . . ?
Fe1 N6 C15 C16 179.2(9) . . . . ?
N3 C4 C5 C6 0.4(13) . . . . ?
N3 C8 C7 C6 1.5(13) . . . . ?
N7 N6 C15 C16 -0.3(12) . . . . ?
N7 C18 C19 C20 -178.4(8) . . . . ?
N7 C17 C16 C15 -2.2(15) . . . . ?
N8 C22 C21 C20 -0.2(13) . . . . ?
N8 C18 C19 C20 3.6(14) . . . . ?
N10 N9 C22 N8 5.1(10) . . . . ?
N10 N9 C22 C21 -176.6(7) . . . . ?
N10 N9 C23 C24 2.0(11) . . . . ?
N10 C25 C24 C23 2.5(12) . . . . ?
N2 N1 C1 C2 -0.2(10) . . . . ?
N2 C4 C5 C6 180.0(7) . . . . ?
N1 N2 C4 N3 1.9(10) . . . . ?
N1 N2 C4 C5 -177.8(7) . . . . ?
N1 N2 C3 C2 0.3(11) . . . . ?
N1 C1 C2 C3 0.4(11) . . . . ?
N5 N4 C8 N3 -7.0(10) . . . . ?
N5 N4 C8 C7 174.8(8) . . . . ?
N5 N4 C9 C10 0.3(11) . . . . ?
N4 N5 C11 C10 -1.3(11) . . . . ?
N4 C8 C7 C6 179.5(7) . . . . ?
N4 C9 C10 C11 -1.1(12) . . . . ?
N9 N10 C25 C24 -1.2(10) . . . . ?
N9 C22 C21 C20 -178.3(8) . . . . ?
N9 C23 C24 C25 -2.7(12) . . . . ?
N6 N7 C18 N8 -2.1(11) . . . . ?
N6 N7 C18 C19 179.7(8) . . . . ?
N6 N7 C17 C16 2.2(13) . . . . ?
N6 C15 C16 C17 1.6(15) . . . . ?
C4 N3 C8 N4 -179.7(6) . . . . ?
C4 N3 C8 C7 -1.6(12) . . . . ?
C4 N2 N1 Fe1 2.2(9) . . . . ?
C4 N2 N1 C1 -179.0(7) . . . . ?
C4 N2 C3 C2 179.1(8) . . . . ?
C4 C5 C6 C7 -0.4(13) . . . . ?
C4 C5 C6 C12 177.4(8) . . . . ?
C5 C6 C7 C8 -0.4(13) . . . . ?
C5 C6 C12 O1 51.7(11) . . . . ?
C22 N8 C18 N7 179.2(7) . . . . ?
C22 N8 C18 C19 -2.5(12) . . . . ?
C22 N9 C23 C24 -177.5(8) . . . . ?
C22 C21 C20 C19 1.3(14) . . . . ?
C22 C21 C20 C26B 178.8(10) . . . . ?
C22 C21 C20 C26A 178.8(10) . . . . ?
C22 C21 C20 C26C 178.8(10) . . . . ?
C8 N3 C4 N2 -179.1(7) . . . . ?
C8 N3 C4 C5 0.6(12) . . . . ?
C8 N4 C9 C10 -177.6(9) . . . . ?
C18 N7 N6 Fe1 1.3(9) . . . . ?
C18 N7 N6 C15 -179.0(8) . . . . ?
C18 N7 C17 C16 179.8(10) . . . . ?
C18 N8 C22 N9 179.0(6) . . . . ?
C18 N8 C22 C21 0.8(12) . . . . ?
C18 C19 C20 C21 -2.9(15) . . . . ?
C18 C19 C20 C26B 179.3(10) . . . . ?
C18 C19 C20 C26A 179.3(10) . . . . ?
C18 C19 C20 C26C 179.3(10) . . . . ?
C1 C2 C3 N2 -0.4(11) . . . . ?
C7 C6 C12 O1 -130.5(8) . . . . ?
C12 O1 C13 O2 2.5(13) . . . . ?
C12 O1 C13 C14 -177.6(9) . . . . ?
C12 C6 C7 C8 -178.3(8) . . . . ?
C21 C20 C26B O3B 31(2) . . . . ?
C21 C20 C26A O3A -6(3) . . . . ?
C21 C20 C26C O3C 25(4) . . . . ?
C3 N2 N1 Fe1 -178.9(6) . . . . ?
C3 N2 N1 C1 0.0(10) . . . . ?
C3 N2 C4 N3 -176.8(8) . . . . ?
C3 N2 C4 C5 3.6(14) . . . . ?
C19 C20 C26B O3B -152(2) . . . . ?
C19 C20 C26A O3A 172(3) . . . . ?
C19 C20 C26C O3C -157(4) . . . . ?
C9 N4 C8 N3 170.9(9) . . . . ?
C9 N4 C8 C7 -7.3(14) . . . . ?
C9 C10 C11 N5 1.5(12) . . . . ?
C25 N10 N9 C22 179.1(6) . . . . ?
C25 N10 N9 C23 -0.5(10) . . . . ?
C13 O1 C12 C6 -171.3(8) . . . . ?
C20 C26C O3C C27C 144(5) . . . . ?
C11 N5 N4 C8 178.9(7) . . . . ?
C11 N5 N4 C9 0.6(10) . . . . ?
C23 N9 C22 N8 -175.3(9) . . . . ?
C23 N9 C22 C21 2.9(13) . . . . ?
C17 N7 N6 Fe1 179.2(7) . . . . ?
C17 N7 N6 C15 -1.1(11) . . . . ?
C17 N7 C18 N8 -179.5(9) . . . . ?
C17 N7 C18 C19 2.3(15) . . . . ?
C26B O3B C27B O4B -3(4) . . . . ?
C26B O3B C27B C28B 179(3) . . . . ?
C27B O3B C26B C20 -170(2) . . . . ?
C27A O3A C26A C20 -170(3) . . . . ?
C26A O3A C27A C28A -154(5) . . . . ?
C26A O3A C27A O4A 27(5) . . . . ?
C26C O3C C27C O4C 17(7) . . . . ?
C26C O3C C27C C28C -162(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.087
_oxdiff_exptl_absorpt_empirical_full_min 0.558
_exptl_crystal_preparation       'Magnetic properties'
