# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2209227'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Munoz'
;Universitat Politenica de Valencia
Spain
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18.50 H25 B2 Cl Fe N10 S2'
_chemical_formula_weight         564.52

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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                   8.3943(3)
_cell_length_b                   16.3890(7)
_cell_length_c                   18.3407(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.121(4)
_cell_angle_gamma                90
_cell_volume                     2483.94(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3158
_cell_measurement_theta_min      3.4960
_cell_measurement_theta_max      22.8430

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.913
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21166
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.280
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6428
_reflns_number_gt                3735
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1008P)²+6.1831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6428
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.2081
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.884
_refine_ls_shift/su_max          0.006
_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
Cl Cl 0.3408(2) 0.51750(12) 0.95665(10) 0.0684(5) Uani 1 1 d . . . . .
C19 C 0.4545(13) 0.5304(7) 1.0392(6) 0.043(3) Uani 0.5 1 d . . P . .
Fe Fe 0.36088(7) 0.67975(4) 0.29083(3) 0.02295(19) Uani 1 1 d . . . . .
S1 S 0.02447(16) 0.57232(8) 0.43780(7) 0.0335(3) Uani 1 1 d . . . . .
S2 S 0.33060(18) 0.44228(8) 0.42152(8) 0.0430(4) Uani 1 1 d . . . . .
N1 N 0.1751(4) 0.6633(2) 0.3548(2) 0.0230(8) Uani 1 1 d . . . . .
N2 N 0.4192(5) 0.5650(2) 0.3462(2) 0.0264(8) Uani 1 1 d . . . . .
N3 N 0.2318(4) 0.6144(2) 0.1998(2) 0.0279(8) Uani 1 1 d . . . . .
N4 N 0.2521(5) 0.7864(2) 0.2460(2) 0.0323(9) Uani 1 1 d . . . . .
N5 N 0.5658(5) 0.6788(2) 0.2425(2) 0.0316(9) Uani 1 1 d . . . . .
N6 N 0.4981(5) 0.7441(2) 0.3777(2) 0.0281(9) Uani 1 1 d . . . . .
N7 N 0.1796(5) 0.6499(3) 0.1324(2) 0.0305(9) Uani 1 1 d . . . . .
N8 N 0.1914(5) 0.7974(2) 0.1728(2) 0.0321(9) Uani 1 1 d . . . . .
N9 N 0.6733(5) 0.7414(2) 0.2477(2) 0.0303(9) Uani 1 1 d . . . . .
N10 N 0.6167(5) 0.7971(2) 0.3690(2) 0.0293(9) Uani 1 1 d . . . . .
C1 C 0.0480(5) 0.7165(3) 0.3745(3) 0.0289(10) Uani 1 1 d . . . . .
H1A H 0.001391 0.750746 0.331608 0.035 Uiso 1 1 calc R U . . .
H1B H 0.094101 0.752851 0.415995 0.035 Uiso 1 1 calc R U . . .
C2 C -0.0830(6) 0.6626(3) 0.3972(3) 0.0392(12) Uani 1 1 d . . . . .
H2A H -0.165154 0.647741 0.353630 0.047 Uiso 1 1 calc R U . . .
H2B H -0.137327 0.690725 0.433844 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1767(6) 0.5936(3) 0.3875(2) 0.0251(9) Uani 1 1 d . . . . .
C4 C 0.3112(6) 0.5391(3) 0.3822(2) 0.0254(9) Uani 1 1 d . . . . .
C5 C 0.5290(7) 0.4333(3) 0.3959(3) 0.0436(14) Uani 1 1 d . . . . .
H5A H 0.614745 0.437792 0.440252 0.052 Uiso 1 1 calc R U . . .
H5B H 0.540061 0.380005 0.371884 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5429(6) 0.5027(3) 0.3423(3) 0.0401(12) Uani 1 1 d . . . . .
H6A H 0.651766 0.527653 0.354582 0.048 Uiso 1 1 calc R U . . .
H6B H 0.529700 0.480968 0.291190 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1780(6) 0.5375(3) 0.1941(3) 0.0317(10) Uani 1 1 d . . . . .
H7 H 0.196574 0.498759 0.233188 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0924(6) 0.5218(3) 0.1246(3) 0.0378(12) Uani 1 1 d . . . . .
H8 H 0.042376 0.472077 0.106411 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0955(6) 0.5948(3) 0.0873(3) 0.0362(12) Uani 1 1 d . . . . .
H9 H 0.045756 0.604406 0.037444 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2163(7) 0.8549(3) 0.2801(3) 0.0426(14) Uani 1 1 d . . . . .
H10 H 0.244345 0.864388 0.331822 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1333(7) 0.9097(3) 0.2300(4) 0.0538(17) Uani 1 1 d . . . . .
H11 H 0.093970 0.962189 0.239800 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1208(7) 0.8707(3) 0.1627(4) 0.0456(14) Uani 1 1 d . . . . .
H12 H 0.070182 0.892482 0.116354 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6201(7) 0.6216(3) 0.2008(3) 0.0417(13) Uani 1 1 d . . . . .
H13 H 0.568434 0.570809 0.187722 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7625(8) 0.6472(4) 0.1792(3) 0.0474(15) Uani 1 1 d . . . . .
H14 H 0.826396 0.618164 0.149979 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7909(7) 0.7234(3) 0.2095(3) 0.0383(12) Uani 1 1 d . . . . .
H15 H 0.879291 0.757832 0.204302 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4987(6) 0.7400(3) 0.4513(3) 0.0358(12) Uani 1 1 d . . . . .
H16 H 0.427620 0.707084 0.473798 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6166(7) 0.7902(4) 0.4894(3) 0.0458(14) Uani 1 1 d . . . . .
H17 H 0.642663 0.798288 0.541395 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6883(7) 0.8259(3) 0.4353(3) 0.0432(13) Uani 1 1 d . . . . .
H18 H 0.773925 0.864564 0.443491 0.052 Uiso 1 1 calc R U . . .
B1 B 0.2279(8) 0.7374(4) 0.1124(3) 0.0352(13) Uani 1 1 d . . . . .
H1B1 H 0.361(6) 0.739(3) 0.110(2) 0.028(12) Uiso 1 1 d . . . . .
H2B1 H 0.156(7) 0.755(4) 0.055(3) 0.055(17) Uiso 1 1 d . . . . .
B2 B 0.6535(7) 0.8202(4) 0.2910(3) 0.0336(12) Uani 1 1 d . . . . .
H1B2 H 0.768(6) 0.854(3) 0.300(3) 0.037(14) Uiso 1 1 d . . . . .
H2B2 H 0.560(6) 0.859(3) 0.263(3) 0.027(12) Uiso 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
Cl C19 1.656(11) . ?
Cl C19 1.879(11) 3_667 ?
C19 C19 2.01(2) 3_667 ?
Fe N1 2.127(4) . ?
Fe N2 2.152(4) . ?
Fe N3 2.116(4) . ?
Fe N4 2.074(4) . ?
Fe N5 2.069(4) . ?
Fe N6 2.081(4) . ?
S1 C3 1.738(5) . ?
S1 C2 1.822(5) . ?
S2 C4 1.739(4) . ?
S2 C5 1.814(6) . ?
N1 C3 1.289(5) . ?
N1 C1 1.471(6) . ?
N2 C4 1.284(6) . ?
N2 C6 1.467(6) . ?
N3 C7 1.336(6) . ?
N3 N7 1.367(5) . ?
N4 C10 1.344(6) . ?
N4 N8 1.361(6) . ?
N5 N9 1.359(6) . ?
N5 C13 1.339(6) . ?
N6 N10 1.351(5) . ?
N6 C16 1.351(6) . ?
N7 C9 1.338(6) . ?
N7 B1 1.551(7) . ?
N8 C12 1.338(6) . ?
N8 B1 1.552(7) . ?
N9 C15 1.339(6) . ?
N9 B2 1.541(7) . ?
N10 C18 1.343(6) . ?
N10 B2 1.562(7) . ?
C1 C2 1.524(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.457(6) . ?
C5 C6 1.521(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.373(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.382(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.388(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.378(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
B1 H1B1 1.13(5) . ?
B1 H2B1 1.16(6) . ?
B2 H1B2 1.10(5) . ?
B2 H2B2 1.07(5) . ?

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
C19 Cl C19 68.9(6) . 3_667 ?
Cl C19 Cl 111.1(6) . 3_667 ?
Cl C19 C19 60.8(6) . 3_667 ?
Cl C19 C19 50.3(5) 3_667 3_667 ?
N1 Fe N2 75.95(14) . . ?
N3 Fe N1 92.75(14) . . ?
N4 Fe N1 90.64(15) . . ?
N5 Fe N1 168.71(15) . . ?
N6 Fe N1 90.15(14) . . ?
N3 Fe N2 88.42(14) . . ?
N4 Fe N2 166.22(15) . . ?
N5 Fe N2 93.31(15) . . ?
N6 Fe N2 91.84(14) . . ?
N4 Fe N3 89.14(15) . . ?
N5 Fe N3 90.37(15) . . ?
N6 Fe N3 177.06(15) . . ?
N4 Fe N5 100.26(15) . . ?
N4 Fe N6 91.30(15) . . ?
N5 Fe N6 86.69(15) . . ?
C3 S1 C2 88.7(2) . . ?
C4 S2 C5 89.4(2) . . ?
C3 N1 C1 111.1(4) . . ?
C3 N1 Fe 114.9(3) . . ?
C1 N1 Fe 134.0(3) . . ?
C4 N2 C6 111.4(4) . . ?
C4 N2 Fe 114.1(3) . . ?
C6 N2 Fe 133.6(3) . . ?
C7 N3 N7 106.3(4) . . ?
C7 N3 Fe 131.1(3) . . ?
N7 N3 Fe 122.5(3) . . ?
C10 N4 N8 105.8(4) . . ?
C10 N4 Fe 129.7(4) . . ?
N8 N4 Fe 124.4(3) . . ?
N9 N5 C13 106.2(4) . . ?
N9 N5 Fe 123.7(3) . . ?
C13 N5 Fe 130.0(4) . . ?
N10 N6 C16 106.0(4) . . ?
N10 N6 Fe 123.7(3) . . ?
C16 N6 Fe 130.1(4) . . ?
C9 N7 N3 108.8(4) . . ?
C9 N7 B1 127.6(4) . . ?
N3 N7 B1 123.4(4) . . ?
C12 N8 N4 109.7(4) . . ?
C12 N8 B1 127.4(5) . . ?
N4 N8 B1 122.2(4) . . ?
C15 N9 N5 109.8(4) . . ?
C15 N9 B2 127.6(5) . . ?
N5 N9 B2 122.6(4) . . ?
C18 N10 N6 110.0(4) . . ?
C18 N10 B2 127.9(5) . . ?
N6 N10 B2 122.1(4) . . ?
N1 C1 C2 108.2(4) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 S1 104.7(3) . . ?
C1 C2 H2A 110.8 . . ?
S1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
S1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
N1 C3 C4 117.2(4) . . ?
N1 C3 S1 118.4(4) . . ?
C4 C3 S1 124.3(3) . . ?
N2 C4 C3 117.2(4) . . ?
N2 C4 S2 119.5(4) . . ?
C3 C4 S2 123.3(3) . . ?
C6 C5 S2 106.6(3) . . ?
C6 C5 H5A 110.4 . . ?
S2 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
S2 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
N2 C6 C5 110.7(4) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 C8 111.3(5) . . ?
N3 C7 H7 124.3 . . ?
C8 C7 H7 124.3 . . ?
C9 C8 C7 104.2(5) . . ?
C9 C8 H8 127.9 . . ?
C7 C8 H8 127.9 . . ?
N7 C9 C8 109.4(5) . . ?
N7 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
N4 C10 C11 111.2(5) . . ?
N4 C10 H10 124.4 . . ?
C11 C10 H10 124.4 . . ?
C12 C11 C10 104.1(5) . . ?
C12 C11 H11 127.9 . . ?
C10 C11 H11 127.9 . . ?
N8 C12 C11 109.2(5) . . ?
N8 C12 H12 125.4 . . ?
C11 C12 H12 125.4 . . ?
N5 C13 C14 110.4(5) . . ?
N5 C13 H13 124.8 . . ?
C14 C13 H13 124.8 . . ?
C13 C14 C15 104.9(5) . . ?
C13 C14 H14 127.6 . . ?
C15 C14 H14 127.6 . . ?
N9 C15 C14 108.7(5) . . ?
N9 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
N6 C16 C17 110.6(5) . . ?
N6 C16 H16 124.7 . . ?
C17 C16 H16 124.7 . . ?
C18 C17 C16 104.8(5) . . ?
C18 C17 H17 127.6 . . ?
C16 C17 H17 127.6 . . ?
N10 C18 C17 108.6(5) . . ?
N10 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
N8 B1 N7 109.0(4) . . ?
N8 B1 H1B1 109(2) . . ?
N7 B1 H1B1 110(2) . . ?
N8 B1 H2B1 111(3) . . ?
N7 B1 H2B1 109(3) . . ?
H1B1 B1 H2B1 109(4) . . ?
N9 B2 N10 109.0(4) . . ?
N9 B2 H1B2 109(3) . . ?
N10 B2 H1B2 107(3) . . ?
N9 B2 H2B2 113(3) . . ?
N10 B2 H2B2 110(2) . . ?
H1B2 B2 H2B2 109(4) . . ?

_refine_diff_density_max         0.822
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.099



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2209229'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Munoz'
;Universitat Politenica de Valencia
Spain
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.21 eA-3
RESPONSE: This residual density around Fe(II) is associated with low quality of crystals, but the results are perfectly meaningful
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  1.10Ang From Fe              3.16 eA-3
RESPONSE: This residual density around Fe(II) is associated with low quality of crystals, but the results are perfectly meaningful
;
# Added during the CSD deposition process: Saturday 24 September 2022 10:55 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 B2 Fe N10 S2'
_chemical_formula_weight         522.06

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'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 '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                   10.6049(11)
_cell_length_b                   11.4786(12)
_cell_length_c                   11.8227(14)
_cell_angle_alpha                80.328(9)
_cell_angle_beta                 64.876(11)
_cell_angle_gamma                65.734(10)
_cell_volume                     1187.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2798
_cell_measurement_theta_min      3.5280
_cell_measurement_theta_max      28.7640

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.839
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10018
_diffrn_reflns_av_unetI/netI     0.1193
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.513
_diffrn_reflns_theta_max         30.317
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5899
_reflns_number_gt                3625
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1451P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5899
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2435
_refine_ls_wR_factor_gt          0.2046
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.009

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.75124(6) 0.27393(5) 0.72783(5) 0.0218(2) Uani 1 1 d . . . . .
S1 S 0.57045(16) 0.64576(12) 0.52098(14) 0.0588(5) Uani 1 1 d . . . . .
S2 S 0.93138(16) 0.47776(13) 0.35472(15) 0.0680(6) Uani 1 1 d . . . . .
N3 N 0.6676(4) 0.1835(3) 0.6422(3) 0.0237(7) Uani 1 1 d . . . . .
N7 N 0.5379(4) 0.1604(3) 0.7066(4) 0.0267(8) Uani 1 1 d . . . . .
N4 N 0.5895(4) 0.2541(3) 0.9104(3) 0.0232(7) Uani 1 1 d . . . . .
N8 N 0.4802(4) 0.2122(3) 0.9281(4) 0.0302(9) Uani 1 1 d . . . . .
N5 N 0.9070(4) 0.0852(3) 0.7450(3) 0.0236(7) Uani 1 1 d . . . . .
N9 N 1.0120(4) 0.0649(3) 0.7897(4) 0.0280(8) Uani 1 1 d . . . . .
N6 N 0.8350(4) 0.3559(3) 0.8202(3) 0.0234(7) Uani 1 1 d . . . . .
N10 N 0.9623(4) 0.2896(3) 0.8426(3) 0.0253(8) Uani 1 1 d . . . . .
N1 N 0.6123(4) 0.4659(3) 0.6836(3) 0.0245(8) Uani 1 1 d . . . . .
N2 N 0.8947(4) 0.3186(3) 0.5392(3) 0.0244(8) Uani 1 1 d . . . . .
C7 C 0.7403(5) 0.1160(4) 0.5352(4) 0.0296(10) Uani 1 1 d . . . . .
H7 H 0.834405 0.113263 0.472213 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6576(5) 0.0507(4) 0.5300(5) 0.0295(10) Uani 1 1 d . . . . .
H8 H 0.683237 -0.003517 0.464659 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5308(5) 0.0814(4) 0.6395(5) 0.0314(10) Uani 1 1 d . . . . .
H9 H 0.451639 0.051633 0.663641 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4428(6) 0.1579(5) 1.0408(5) 0.0436(13) Uani 1 1 d . . . . .
H12 H 0.368722 0.121302 1.075006 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5264(6) 0.1631(5) 1.0985(5) 0.0420(13) Uani 1 1 d . . . . .
H11 H 0.523412 0.132059 1.178973 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6177(5) 0.2242(4) 1.0136(4) 0.0304(10) Uani 1 1 d . . . . .
H10 H 0.690048 0.242038 1.027205 0.037 Uiso 1 1 calc R U . . .
C13 C 0.8756(5) -0.0207(4) 0.7695(4) 0.0292(10) Uani 1 1 d . . . . .
H13 H 0.804505 -0.032718 0.748716 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9613(6) -0.1096(4) 0.8291(5) 0.0401(12) Uani 1 1 d . . . . .
H14 H 0.962005 -0.192560 0.855974 0.048 Uiso 1 1 calc R U . . .
C15 C 1.0443(6) -0.0524(4) 0.8410(5) 0.0403(12) Uani 1 1 d . . . . .
H15 H 1.114460 -0.089216 0.879418 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7633(5) 0.4644(4) 0.8872(4) 0.0292(10) Uani 1 1 d . . . . .
H16 H 0.670193 0.528727 0.890026 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8434(5) 0.4699(4) 0.9515(4) 0.0315(10) Uani 1 1 d . . . . .
H17 H 0.817584 0.536228 1.005231 0.038 Uiso 1 1 calc R U . . .
C18 C 0.9690(5) 0.3576(4) 0.9204(4) 0.0299(10) Uani 1 1 d . . . . .
H18 H 1.047383 0.332530 0.949317 0.036 Uiso 1 1 calc R U . . .
C1 C 0.4563(5) 0.5568(5) 0.7496(5) 0.0470(14) Uani 1 1 d . . . . .
H1A H 0.387421 0.510238 0.783557 0.056 Uiso 1 1 calc R U . . .
H1B H 0.450875 0.596595 0.820453 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4081(6) 0.6572(6) 0.6640(5) 0.064(2) Uani 1 1 d . . . . .
H2A H 0.363883 0.742493 0.702859 0.077 Uiso 1 1 calc R U . . .
H2B H 0.330741 0.645727 0.646160 0.077 Uiso 1 1 calc R U . . .
C3 C 0.6727(5) 0.5038(4) 0.5758(4) 0.0279(10) Uani 1 1 d . . . . .
C4 C 0.8303(5) 0.4266(4) 0.4995(4) 0.0276(9) Uani 1 1 d . . . . .
C5 C 1.0967(5) 0.3378(4) 0.3458(5) 0.0445(14) Uani 1 1 d . . . . .
H5A H 1.140143 0.291668 0.266035 0.053 Uiso 1 1 calc R U . . .
H5B H 1.173711 0.362796 0.349672 0.053 Uiso 1 1 calc R U . . .
C6 C 1.0512(5) 0.2546(5) 0.4527(5) 0.0502(16) Uani 1 1 d . . . . .
H6A H 1.062598 0.174719 0.421148 0.060 Uiso 1 1 calc R U . . .
H6B H 1.118333 0.231577 0.497758 0.060 Uiso 1 1 calc R U . . .
B1 B 0.4133(6) 0.2314(6) 0.8294(6) 0.0384(13) Uani 1 1 d . . . . .
H1BA H 0.369581 0.323724 0.812715 0.046 Uiso 1 1 calc R U . . .
H1BB H 0.331896 0.198099 0.861772 0.046 Uiso 1 1 calc R U . . .
B2 B 1.0846(5) 0.1629(5) 0.7746(6) 0.0350(12) Uani 1 1 d . . . . .
H2BA H 1.162174 0.127372 0.810085 0.042 Uiso 1 1 calc R U . . .
H2BB H 1.134130 0.179383 0.684762 0.042 Uiso 1 1 calc R U . . .


_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
Fe N1 2.213(3) . ?
Fe N2 2.220(3) . ?
Fe N3 2.182(4) . ?
Fe N4 2.160(3) . ?
Fe N5 2.159(3) . ?
Fe N6 2.173(4) . ?
S1 C3 1.744(4) . ?
S1 C2 1.805(5) . ?
S2 C4 1.745(4) . ?
S2 C5 1.803(5) . ?
N3 C7 1.344(5) . ?
N3 N7 1.372(5) . ?
N7 C9 1.345(6) . ?
N7 B1 1.549(6) . ?
N4 C10 1.334(6) . ?
N4 N8 1.356(5) . ?
N8 C12 1.341(6) . ?
N8 B1 1.550(7) . ?
N5 C13 1.344(5) . ?
N5 N9 1.349(5) . ?
N9 C15 1.349(5) . ?
N9 B2 1.554(6) . ?
N6 C16 1.340(5) . ?
N6 N10 1.365(5) . ?
N10 C18 1.343(6) . ?
N10 B2 1.549(6) . ?
N1 C3 1.254(6) . ?
N1 C1 1.481(5) . ?
N2 C4 1.266(5) . ?
N2 C6 1.466(5) . ?
C7 C8 1.391(6) . ?
C8 C9 1.376(7) . ?
C12 C11 1.351(8) . ?
C11 C10 1.390(6) . ?
C13 C14 1.380(6) . ?
C14 C15 1.355(7) . ?
C16 C17 1.383(7) . ?
C17 C18 1.379(6) . ?
C1 C2 1.475(7) . ?
C3 C4 1.471(6) . ?
C5 C6 1.482(7) . ?

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 Fe N2 74.55(13) . . ?
N3 Fe N1 90.92(13) . . ?
N4 Fe N1 98.04(12) . . ?
N5 Fe N1 172.32(13) . . ?
N6 Fe N1 91.57(13) . . ?
N3 Fe N2 89.68(13) . . ?
N4 Fe N2 172.59(12) . . ?
N5 Fe N2 97.93(13) . . ?
N6 Fe N2 92.61(13) . . ?
N4 Fe N3 90.32(13) . . ?
N5 Fe N3 87.45(13) . . ?
N6 Fe N3 176.98(12) . . ?
N5 Fe N4 89.48(13) . . ?
N4 Fe N6 87.66(13) . . ?
N5 Fe N6 90.30(13) . . ?
C3 S1 C2 88.5(2) . . ?
C4 S2 C5 89.3(2) . . ?
C7 N3 N7 106.3(3) . . ?
C7 N3 Fe 129.2(3) . . ?
N7 N3 Fe 122.8(3) . . ?
C9 N7 N3 109.6(4) . . ?
C9 N7 B1 127.1(4) . . ?
N3 N7 B1 122.9(4) . . ?
C10 N4 N8 106.2(3) . . ?
C10 N4 Fe 124.4(3) . . ?
N8 N4 Fe 123.1(3) . . ?
C12 N8 N4 109.0(4) . . ?
C12 N8 B1 128.7(4) . . ?
N4 N8 B1 122.3(4) . . ?
C13 N5 N9 106.5(3) . . ?
C13 N5 Fe 124.5(3) . . ?
N9 N5 Fe 122.6(3) . . ?
N5 N9 C15 108.8(4) . . ?
N5 N9 B2 122.8(3) . . ?
C15 N9 B2 128.3(4) . . ?
C16 N6 N10 106.3(4) . . ?
C16 N6 Fe 128.7(3) . . ?
N10 N6 Fe 123.6(2) . . ?
N6 N10 C18 109.4(3) . . ?
N6 N10 B2 123.1(4) . . ?
C18 N10 B2 127.2(4) . . ?
C3 N1 C1 111.5(3) . . ?
C3 N1 Fe 114.3(3) . . ?
C1 N1 Fe 134.0(3) . . ?
C4 N2 C6 112.2(4) . . ?
C4 N2 Fe 113.3(3) . . ?
C6 N2 Fe 134.3(3) . . ?
N3 C7 C8 110.1(4) . . ?
C9 C8 C7 105.4(4) . . ?
N7 C9 C8 108.5(4) . . ?
N8 C12 C11 109.8(4) . . ?
C12 C11 C10 104.4(5) . . ?
N4 C10 C11 110.6(4) . . ?
N5 C13 C14 110.4(4) . . ?
C15 C14 C13 104.8(4) . . ?
N9 C15 C14 109.5(4) . . ?
N6 C16 C17 110.8(4) . . ?
C18 C17 C16 104.7(4) . . ?
N10 C18 C17 108.8(4) . . ?
C2 C1 N1 110.7(4) . . ?
C1 C2 S1 108.5(3) . . ?
N1 C3 C4 118.3(4) . . ?
N1 C3 S1 119.9(3) . . ?
C4 C3 S1 121.8(3) . . ?
N2 C4 C3 119.1(4) . . ?
N2 C4 S2 118.7(3) . . ?
C3 C4 S2 122.2(3) . . ?
C6 C5 S2 108.0(3) . . ?
N2 C6 C5 111.3(4) . . ?
N8 B1 N7 110.0(4) . . ?
N10 B2 N9 110.0(4) . . ?

_refine_diff_density_max         3.214
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.153



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2209230'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Munoz'
;Universitat Politenica de Valencia
Spain
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C7 Check
RESPONSE: This is an aliphatic  CH2 group that is slightly disordered in the high spin state, but the results are perfectly meaningful
;
# Added during the CSD deposition process: Saturday 24 September 2022 10:55 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 B2 Fe N10 S2'
_chemical_formula_weight         550.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   18.9537(6)
_cell_length_b                   9.1407(3)
_cell_length_c                   15.2247(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2637.68(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    2388
_cell_measurement_theta_min      4.0800
_cell_measurement_theta_max      22.6570

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.760
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10586
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.373
_diffrn_reflns_theta_max         30.014
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.614
_diffrn_reflns_point_group_measured_fraction_full 0.733
_reflns_number_total             4738
_reflns_number_gt                3236
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.322
_reflns_Friedel_fraction_max     0.310
_reflns_Friedel_fraction_full    0.446

_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0538P)²+1.8527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 676 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4738
_refine_ls_number_parameters     332
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.008

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.94717(4) 0.88363(8) 0.79374(6) 0.03576(19) Uani 1 1 d . . . . .
S1 S 1.00211(15) 0.5795(2) 0.55173(15) 0.0817(7) Uani 1 1 d . . . . .
S2 S 0.86812(14) 0.4743(2) 0.62971(15) 0.0804(7) Uani 1 1 d . . . . .
N1 N 0.9953(3) 0.8012(5) 0.6720(3) 0.0389(11) Uani 1 1 d . . . . .
N2 N 0.8937(3) 0.6707(6) 0.7620(4) 0.0496(13) Uani 1 1 d . . . . .
N4 N 0.8564(3) 0.9757(6) 0.7254(4) 0.0472(13) Uani 1 1 d . . . . .
N3 N 0.8927(2) 0.8953(5) 0.9155(3) 0.0398(11) Uani 1 1 d . . . . .
N6 N 1.0014(2) 1.0872(4) 0.7878(4) 0.0384(11) Uani 1 1 d . . . . .
N5 N 1.0379(2) 0.7894(5) 0.8575(3) 0.0395(12) Uani 1 1 d . . . . .
N8 N 0.7985(3) 1.0285(5) 0.7679(3) 0.0403(12) Uani 1 1 d . . . . .
N7 N 0.8289(3) 0.9610(6) 0.9257(3) 0.0418(12) Uani 1 1 d . . . . .
N10 N 1.0588(3) 1.1194(5) 0.8368(3) 0.0413(12) Uani 1 1 d . . . . .
N9 N 1.0895(3) 0.8694(5) 0.8969(3) 0.0398(11) Uani 1 1 d . . . . .
C1 C 1.0591(3) 0.8695(7) 0.6370(5) 0.0529(17) Uani 1 1 d . . . . .
H1A H 1.084354 0.917048 0.685363 0.063 Uiso 1 1 calc R U . . .
H1B H 1.045267 0.945907 0.595243 0.063 Uiso 1 1 calc R U . . .
C2 C 1.1086(4) 0.7660(9) 0.5918(6) 0.070(2) Uani 1 1 d . . . . .
H2A H 1.124280 0.691377 0.633641 0.084 Uiso 1 1 calc R U . . .
H2B H 1.150218 0.819867 0.571581 0.084 Uiso 1 1 calc R U . . .
C3 C 1.0737(5) 0.6928(10) 0.5146(6) 0.082(3) Uani 1 1 d . . . . .
H3A H 1.108347 0.632801 0.483158 0.099 Uiso 1 1 calc R U . . .
H3B H 1.055819 0.767183 0.473937 0.099 Uiso 1 1 calc R U . . .
C4 C 0.9716(4) 0.6820(7) 0.6411(4) 0.0469(15) Uani 1 1 d . . . . .
C5 C 0.9093(4) 0.6165(6) 0.6871(5) 0.0484(16) Uani 1 1 d . . . . .
C6 C 0.8057(7) 0.4129(11) 0.7092(7) 0.112(4) Uani 1 1 d . . . . .
H6A H 0.765754 0.367510 0.678842 0.135 Uiso 1 1 calc R U . . .
H6B H 0.827849 0.338105 0.746178 0.135 Uiso 1 1 calc R U . . .
C7 C 0.7806(6) 0.5268(14) 0.7630(10) 0.154(6) Uani 1 1 d . . . . .
H7A H 0.749144 0.482951 0.806708 0.184 Uiso 1 1 calc R U . . .
H7B H 0.751600 0.590855 0.726135 0.184 Uiso 1 1 calc R U . . .
C8 C 0.8310(4) 0.6206(9) 0.8106(6) 0.072(2) Uani 1 1 d . . . . .
H8A H 0.847089 0.567003 0.862631 0.087 Uiso 1 1 calc R U . . .
H8B H 0.805438 0.707154 0.831393 0.087 Uiso 1 1 calc R U . . .
C14 C 0.8360(4) 0.9527(8) 0.6429(5) 0.0528(18) Uani 1 1 d . . . . .
H14 H 0.865327 0.915662 0.598369 0.063 Uiso 1 1 calc R U . . .
C13 C 0.7664(4) 0.9902(8) 0.6313(5) 0.0559(18) Uani 1 1 d . . . . .
H13 H 0.739653 0.985466 0.579407 0.067 Uiso 1 1 calc R U . . .
C12 C 0.7449(3) 1.0359(8) 0.7123(5) 0.0533(17) Uani 1 1 d . . . . .
H12 H 0.699102 1.067722 0.726376 0.064 Uiso 1 1 calc R U . . .
C11 C 0.7996(4) 0.9148(8) 0.9999(4) 0.0558(18) Uani 1 1 d . . . . .
H11 H 0.755027 0.943112 1.020907 0.067 Uiso 1 1 calc R U . . .
C10 C 0.8441(4) 0.8201(8) 1.0407(5) 0.0608(19) Uani 1 1 d . . . . .
H10 H 0.837242 0.772101 1.094669 0.073 Uiso 1 1 calc R U . . .
C9 C 0.9011(4) 0.8103(8) 0.9859(4) 0.0519(16) Uani 1 1 d . . . . .
H9 H 0.940877 0.751426 0.996512 0.062 Uiso 1 1 calc R U . . .
C20 C 0.9954(3) 1.1931(7) 0.7286(4) 0.0469(16) Uani 1 1 d . . . . .
H20 H 0.960036 1.197419 0.685294 0.056 Uiso 1 1 calc R U . . .
C19 C 1.0481(4) 1.2961(7) 0.7392(5) 0.0558(18) Uani 1 1 d . . . . .
H19 H 1.055639 1.381575 0.706228 0.067 Uiso 1 1 calc R U . . .
C18 C 1.0870(4) 1.2454(6) 0.8088(5) 0.0543(18) Uani 1 1 d . . . . .
H18 H 1.126893 1.291469 0.832964 0.065 Uiso 1 1 calc R U . . .
C17 C 1.1434(4) 0.7798(7) 0.9168(5) 0.0564(18) Uani 1 1 d . . . . .
H17 H 1.185717 0.808383 0.944015 0.068 Uiso 1 1 calc R U . . .
C16 C 1.1269(4) 0.6406(7) 0.8913(5) 0.062(2) Uani 1 1 d . . . . .
H16 H 1.154259 0.555574 0.898219 0.075 Uiso 1 1 calc R U . . .
C15 C 1.0615(4) 0.6527(7) 0.8533(5) 0.0514(17) Uani 1 1 d . . . . .
H15 H 1.036682 0.574505 0.827717 0.062 Uiso 1 1 calc R U . . .
B1 B 0.8039(4) 1.0862(9) 0.8640(5) 0.0464(17) Uani 1 1 d . . . . .
B2 B 1.0811(4) 1.0320(8) 0.9195(5) 0.0451(17) Uani 1 1 d . . . . .
H1B1 H 0.847(3) 1.182(5) 0.863(4) 0.033(14) Uiso 1 1 d . . . . .
H2B1 H 0.750(3) 1.131(6) 0.889(4) 0.052(18) Uiso 1 1 d . . . . .
H1B2 H 1.041(3) 1.039(7) 0.973(5) 0.055(19) Uiso 1 1 d . . . . .
H2B2 H 1.129(4) 1.070(7) 0.943(5) 0.058(19) Uiso 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
Fe N1 2.199(5) . ?
Fe N2 2.247(5) . ?
Fe N3 2.124(5) . ?
Fe N4 2.180(5) . ?
Fe N5 2.154(5) . ?
Fe N6 2.128(4) . ?
S1 C4 1.750(7) . ?
S1 C3 1.799(9) . ?
S2 C5 1.749(7) . ?
S2 C6 1.782(11) . ?
N1 C4 1.269(8) . ?
N1 C1 1.462(8) . ?
N2 C5 1.278(8) . ?
N2 C8 1.474(9) . ?
N4 C14 1.331(9) . ?
N4 N8 1.364(7) . ?
N3 C9 1.335(8) . ?
N3 N7 1.359(7) . ?
N6 C20 1.328(8) . ?
N6 N10 1.350(6) . ?
N5 C15 1.329(7) . ?
N5 N9 1.362(6) . ?
N8 C12 1.325(7) . ?
N8 B1 1.557(9) . ?
N7 C11 1.328(8) . ?
N7 B1 1.554(9) . ?
N10 C18 1.339(7) . ?
N10 B2 1.551(9) . ?
N9 C17 1.343(8) . ?
N9 B2 1.534(9) . ?
C1 C2 1.499(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.505(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.498(10) . ?
C6 C7 1.408(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.473(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C14 C13 1.374(10) . ?
C14 H14 0.9400 . ?
C13 C12 1.363(9) . ?
C13 H13 0.9400 . ?
C12 H12 0.9400 . ?
C11 C10 1.359(10) . ?
C11 H11 0.9400 . ?
C10 C9 1.368(9) . ?
C10 H10 0.9400 . ?
C9 H9 0.9400 . ?
C20 C19 1.383(9) . ?
C20 H20 0.9400 . ?
C19 C18 1.371(9) . ?
C19 H19 0.9400 . ?
C18 H18 0.9400 . ?
C17 C16 1.367(9) . ?
C17 H17 0.9400 . ?
C16 C15 1.372(10) . ?
C16 H16 0.9400 . ?
C15 H15 0.9400 . ?
B1 H1B1 1.20(5) . ?
B1 H2B1 1.16(6) . ?
B2 H1B2 1.12(7) . ?
B2 H2B2 1.04(7) . ?

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 Fe N2 73.1(2) . . ?
N3 Fe N1 162.61(18) . . ?
N4 Fe N1 93.3(2) . . ?
N5 Fe N1 84.94(19) . . ?
N6 Fe N1 93.6(2) . . ?
N3 Fe N2 90.7(2) . . ?
N4 Fe N2 82.9(2) . . ?
N5 Fe N2 96.34(19) . . ?
N6 Fe N2 165.1(2) . . ?
N3 Fe N4 90.8(2) . . ?
N3 Fe N5 90.86(19) . . ?
N3 Fe N6 103.2(2) . . ?
N5 Fe N4 178.2(2) . . ?
N6 Fe N4 91.33(19) . . ?
N6 Fe N5 89.04(18) . . ?
C4 S1 C3 100.7(4) . . ?
C5 S2 C6 101.0(4) . . ?
C4 N1 C1 121.6(5) . . ?
C4 N1 Fe 117.4(4) . . ?
C1 N1 Fe 120.3(4) . . ?
C5 N2 C8 120.9(6) . . ?
C5 N2 Fe 115.1(5) . . ?
C8 N2 Fe 121.7(5) . . ?
C14 N4 N8 105.7(5) . . ?
C14 N4 Fe 128.3(5) . . ?
N8 N4 Fe 123.0(4) . . ?
C9 N3 N7 105.8(5) . . ?
C9 N3 Fe 127.9(4) . . ?
N7 N3 Fe 123.7(4) . . ?
C20 N6 N10 106.6(5) . . ?
C20 N6 Fe 128.6(4) . . ?
N10 N6 Fe 123.8(4) . . ?
C15 N5 N9 106.5(5) . . ?
C15 N5 Fe 128.6(4) . . ?
N9 N5 Fe 123.9(3) . . ?
C12 N8 N4 109.3(5) . . ?
C12 N8 B1 129.3(6) . . ?
N4 N8 B1 120.9(5) . . ?
C11 N7 N3 109.2(5) . . ?
C11 N7 B1 128.4(6) . . ?
N3 N7 B1 121.9(5) . . ?
C18 N10 N6 109.5(5) . . ?
C18 N10 B2 126.3(6) . . ?
N6 N10 B2 123.8(5) . . ?
C17 N9 N5 108.6(5) . . ?
C17 N9 B2 128.3(6) . . ?
N5 N9 B2 122.9(5) . . ?
N1 C1 C2 114.5(6) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 C3 111.4(7) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 S1 110.0(6) . . ?
C2 C3 H3A 109.7 . . ?
S1 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
S1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 C5 116.7(6) . . ?
N1 C4 S1 129.1(5) . . ?
C5 C4 S1 114.2(5) . . ?
N2 C5 C4 116.4(6) . . ?
N2 C5 S2 129.1(6) . . ?
C4 C5 S2 114.5(5) . . ?
C7 C6 S2 112.7(7) . . ?
C7 C6 H6A 109.0 . . ?
S2 C6 H6A 109.0 . . ?
C7 C6 H6B 109.1 . . ?
S2 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C8 119.9(10) . . ?
C6 C7 H7A 107.4 . . ?
C8 C7 H7A 107.3 . . ?
C6 C7 H7B 107.4 . . ?
C8 C7 H7B 107.4 . . ?
H7A C7 H7B 106.9 . . ?
C7 C8 N2 117.1(8) . . ?
C7 C8 H8A 108.0 . . ?
N2 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
N2 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
N4 C14 C13 111.1(7) . . ?
N4 C14 H14 124.4 . . ?
C13 C14 H14 124.4 . . ?
C12 C13 C14 104.3(6) . . ?
C12 C13 H13 127.8 . . ?
C14 C13 H13 127.8 . . ?
N8 C12 C13 109.5(6) . . ?
N8 C12 H12 125.3 . . ?
C13 C12 H12 125.3 . . ?
N7 C11 C10 109.5(6) . . ?
N7 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
C11 C10 C9 104.6(6) . . ?
C11 C10 H10 127.7 . . ?
C9 C10 H10 127.7 . . ?
N3 C9 C10 111.0(6) . . ?
N3 C9 H9 124.5 . . ?
C10 C9 H9 124.5 . . ?
N6 C20 C19 110.7(6) . . ?
N6 C20 H20 124.6 . . ?
C19 C20 H20 124.6 . . ?
C18 C19 C20 104.4(6) . . ?
C18 C19 H19 127.8 . . ?
C20 C19 H19 127.8 . . ?
N10 C18 C19 108.7(6) . . ?
N10 C18 H18 125.6 . . ?
C19 C18 H18 125.6 . . ?
N9 C17 C16 109.3(6) . . ?
N9 C17 H17 125.4 . . ?
C16 C17 H17 125.4 . . ?
C15 C16 C17 104.5(6) . . ?
C15 C16 H16 127.7 . . ?
C17 C16 H16 127.7 . . ?
N5 C15 C16 111.1(6) . . ?
N5 C15 H15 124.5 . . ?
C16 C15 H15 124.5 . . ?
N7 B1 N8 109.8(5) . . ?
N7 B1 H1B1 110(3) . . ?
N8 B1 H1B1 106(3) . . ?
N7 B1 H2B1 109(3) . . ?
N8 B1 H2B1 112(3) . . ?
H1B1 B1 H2B1 110(4) . . ?
N9 B2 N10 110.2(5) . . ?
N9 B2 H1B2 107(3) . . ?
N10 B2 H1B2 112(3) . . ?
N9 B2 H2B2 108(4) . . ?
N10 B2 H2B2 110(4) . . ?
H1B2 B2 H2B2 108(5) . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2209228'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Munoz'
;Universitat Politenica de Valencia
Spain
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 B2 Fe N10 S2'
_chemical_formula_weight         550.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   17.5600(9)
_cell_length_b                   9.3009(3)
_cell_length_c                   15.2714(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2494.18(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3683
_cell_measurement_theta_min      4.1390
_cell_measurement_theta_max      27.6780

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.804
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11715
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.459
_diffrn_reflns_theta_max         29.941
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.631
_diffrn_reflns_point_group_measured_fraction_full 0.730
_reflns_number_total             4559
_reflns_number_gt                3920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.348
_reflns_Friedel_fraction_max     0.337
_reflns_Friedel_fraction_full    0.440

_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0814P)²+2.2229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 934 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4559
_refine_ls_number_parameters     332
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_restrained_S_all      0.786
_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
Fe Fe 0.44432(3) 0.13955(5) 0.24744(5) 0.01455(13) Uani 1 1 d . . . . .
S1 S 0.49889(8) 0.41887(13) 0.01503(9) 0.0359(3) Uani 1 1 d . . . . .
S2 S 0.36024(7) 0.53542(12) 0.10776(9) 0.0301(3) Uani 1 1 d . . . . .
N1 N 0.49278(18) 0.2020(3) 0.1387(3) 0.0170(7) Uani 1 1 d . . . . .
N2 N 0.38931(18) 0.3231(3) 0.2296(2) 0.0179(8) Uani 1 1 d . . . . .
N3 N 0.39809(19) 0.1147(3) 0.3663(2) 0.0178(7) Uani 1 1 d . . . . .
N4 N 0.35498(19) 0.0511(4) 0.1866(3) 0.0173(7) Uani 1 1 d . . . . .
N5 N 0.53342(19) 0.2245(4) 0.3073(2) 0.0166(7) Uani 1 1 d . . . . .
N6 N 0.49442(16) -0.0528(3) 0.2463(3) 0.0167(6) Uani 1 1 d . . . . .
N7 N 0.33434(19) 0.0352(4) 0.3828(3) 0.0191(7) Uani 1 1 d . . . . .
N8 N 0.29944(18) -0.0263(3) 0.2270(2) 0.0186(7) Uani 1 1 d . . . . .
N9 N 0.5839(2) 0.1511(3) 0.3584(3) 0.0181(7) Uani 1 1 d . . . . .
N10 N 0.5516(2) -0.0950(4) 0.3003(3) 0.0186(7) Uani 1 1 d . . . . .
C1 C 0.5619(2) 0.1338(4) 0.1033(4) 0.0212(9) Uani 1 1 d . . . . .
H1A H 0.546703 0.058130 0.061180 0.025 Uiso 1 1 calc R U . . .
H1B H 0.589710 0.086658 0.151789 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6151(3) 0.2375(5) 0.0578(4) 0.0299(11) Uani 1 1 d . . . . .
H2A H 0.661205 0.185378 0.038320 0.036 Uiso 1 1 calc R U . . .
H2B H 0.631059 0.312971 0.099639 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5771(3) 0.3072(6) -0.0206(4) 0.0379(13) Uani 1 1 d . . . . .
H3A H 0.558050 0.231893 -0.060880 0.045 Uiso 1 1 calc R U . . .
H3B H 0.614724 0.366426 -0.052771 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4678(2) 0.3222(4) 0.1071(3) 0.0210(8) Uani 1 1 d . . . . .
C5 C 0.4041(2) 0.3859(4) 0.1564(3) 0.0197(9) Uani 1 1 d . . . . .
C6 C 0.2868(3) 0.5743(5) 0.1861(4) 0.0402(13) Uani 1 1 d . . . . .
H6A H 0.306415 0.643759 0.229764 0.048 Uiso 1 1 calc R U . . .
H6B H 0.243098 0.619482 0.155764 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2602(3) 0.4402(5) 0.2326(4) 0.0354(13) Uani 1 1 d . . . . .
H7A H 0.239920 0.371262 0.189020 0.043 Uiso 1 1 calc R U . . .
H7B H 0.218377 0.465263 0.273327 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3245(2) 0.3698(5) 0.2834(3) 0.0254(10) Uani 1 1 d . . . . .
H8A H 0.343189 0.438673 0.327950 0.030 Uiso 1 1 calc R U . . .
H8B H 0.303912 0.285258 0.314866 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4092(2) 0.1971(4) 0.4367(3) 0.0208(9) Uani 1 1 d . . . . .
H9 H 0.450122 0.262905 0.443525 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3524(3) 0.1735(5) 0.4988(3) 0.0247(10) Uani 1 1 d . . . . .
H10 H 0.346700 0.218148 0.554400 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3065(2) 0.0710(5) 0.4614(3) 0.0234(9) Uani 1 1 d . . . . .
H11 H 0.261898 0.031664 0.487214 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2448(2) -0.0583(4) 0.1686(3) 0.0212(9) Uani 1 1 d . . . . .
H12 H 0.199625 -0.110663 0.181029 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2643(2) -0.0038(4) 0.0880(3) 0.0227(9) Uani 1 1 d . . . . .
H13 H 0.236979 -0.011227 0.034559 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3339(3) 0.0652(4) 0.1032(3) 0.0213(9) Uani 1 1 d . . . . .
H14 H 0.362335 0.115245 0.059926 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5570(2) 0.3624(4) 0.3058(3) 0.0201(9) Uani 1 1 d . . . . .
H15 H 0.532912 0.437843 0.274352 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6222(3) 0.3780(5) 0.3575(4) 0.0280(10) Uani 1 1 d . . . . .
H16 H 0.650190 0.463475 0.368520 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6368(3) 0.2414(5) 0.3889(4) 0.0263(10) Uani 1 1 d . . . . .
H17 H 0.677910 0.215750 0.426267 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5767(3) -0.2259(4) 0.2753(3) 0.0235(9) Uani 1 1 d . . . . .
H18 H 0.616007 -0.278894 0.303297 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5364(3) -0.2707(4) 0.2030(3) 0.0236(9) Uani 1 1 d . . . . .
H19 H 0.542020 -0.357930 0.171257 0.028 Uiso 1 1 calc R U . . .
C20 C 0.4855(2) -0.1590(4) 0.1871(3) 0.0196(9) Uani 1 1 d . . . . .
H20 H 0.449347 -0.157741 0.140762 0.023 Uiso 1 1 calc R U . . .
B1 B 0.3087(3) -0.0883(5) 0.3211(4) 0.0215(10) Uani 1 1 d . . . . .
H1B1 H 0.252(3) -0.128(5) 0.339(4) 0.029(14) Uiso 1 1 d . . . . .
H2B1 H 0.349(3) -0.180(6) 0.322(4) 0.040(16) Uiso 1 1 d . . . . .
B2 B 0.5750(3) -0.0114(5) 0.3835(3) 0.0201(9) Uani 1 1 d . . . . .
H1B2 H 0.530(2) -0.019(4) 0.435(3) 0.012(10) Uiso 1 1 d . . . . .
H2B2 H 0.637(3) -0.049(5) 0.400(4) 0.030(14) Uiso 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
Fe N1 1.955(4) . ?
Fe N2 1.980(3) . ?
Fe N3 2.002(4) . ?
Fe N4 2.001(3) . ?
Fe N5 1.977(3) . ?
Fe N6 1.994(3) . ?
S1 C4 1.756(5) . ?
S1 C3 1.807(6) . ?
S2 C5 1.754(4) . ?
S2 C6 1.796(6) . ?
N1 C4 1.294(5) . ?
N1 C1 1.473(5) . ?
N2 C5 1.289(6) . ?
N2 C8 1.469(5) . ?
N3 C9 1.334(6) . ?
N3 N7 1.365(5) . ?
N4 C14 1.332(6) . ?
N4 N8 1.360(5) . ?
N5 N9 1.364(5) . ?
N5 C15 1.348(5) . ?
N6 N10 1.358(5) . ?
N6 C20 1.348(5) . ?
N7 C11 1.338(6) . ?
N7 B1 1.552(6) . ?
N8 C12 1.343(5) . ?
N8 B1 1.558(7) . ?
N9 C17 1.336(5) . ?
N9 B2 1.567(6) . ?
N10 C18 1.350(5) . ?
N10 B2 1.546(6) . ?
C1 C2 1.511(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.516(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.473(6) . ?
C6 C7 1.509(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.519(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.394(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.373(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.397(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.376(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
B1 H1B1 1.10(5) . ?
B1 H2B1 1.11(5) . ?
B2 H1B2 1.11(5) . ?
B2 H2B2 1.16(5) . ?

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 Fe N2 80.75(14) . . ?
N1 Fe N3 168.92(14) . . ?
N1 Fe N4 93.95(15) . . ?
N1 Fe N5 85.98(14) . . ?
N1 Fe N6 93.84(15) . . ?
N2 Fe N3 91.51(14) . . ?
N2 Fe N4 84.72(13) . . ?
N5 Fe N2 96.04(14) . . ?
N2 Fe N6 170.95(16) . . ?
N4 Fe N3 93.21(15) . . ?
N5 Fe N3 86.98(14) . . ?
N6 Fe N3 94.80(15) . . ?
N5 Fe N4 179.21(14) . . ?
N6 Fe N4 88.44(14) . . ?
N5 Fe N6 90.78(13) . . ?
C4 S1 C3 100.6(2) . . ?
C5 S2 C6 101.1(2) . . ?
C4 N1 C1 121.0(4) . . ?
C4 N1 Fe 115.2(3) . . ?
C1 N1 Fe 122.9(3) . . ?
C5 N2 C8 120.5(4) . . ?
C5 N2 Fe 114.3(3) . . ?
C8 N2 Fe 123.8(3) . . ?
C9 N3 N7 106.4(4) . . ?
C9 N3 Fe 127.2(3) . . ?
N7 N3 Fe 124.2(3) . . ?
C14 N4 N8 106.7(3) . . ?
C14 N4 Fe 128.4(3) . . ?
N8 N4 Fe 124.7(3) . . ?
N9 N5 C15 106.6(3) . . ?
N9 N5 Fe 125.4(2) . . ?
C15 N5 Fe 128.0(3) . . ?
N10 N6 C20 106.4(3) . . ?
N10 N6 Fe 125.5(3) . . ?
C20 N6 Fe 127.7(3) . . ?
C11 N7 N3 109.3(4) . . ?
C11 N7 B1 128.5(4) . . ?
N3 N7 B1 121.8(4) . . ?
C12 N8 N4 109.2(4) . . ?
C12 N8 B1 127.2(3) . . ?
N4 N8 B1 122.7(3) . . ?
C17 N9 N5 109.7(3) . . ?
C17 N9 B2 126.1(4) . . ?
N5 N9 B2 123.9(3) . . ?
C18 N10 N6 109.3(4) . . ?
C18 N10 B2 126.9(4) . . ?
N6 N10 B2 123.4(3) . . ?
N1 C1 C2 113.8(4) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C3 111.4(4) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 S1 110.0(4) . . ?
C2 C3 H3A 109.7 . . ?
S1 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
S1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 C5 114.5(4) . . ?
N1 C4 S1 129.5(4) . . ?
C5 C4 S1 116.0(3) . . ?
N2 C5 C4 114.5(4) . . ?
N2 C5 S2 129.6(3) . . ?
C4 C5 S2 115.9(3) . . ?
C7 C6 S2 111.7(3) . . ?
C7 C6 H6A 109.3 . . ?
S2 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
S2 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 111.5(4) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 C7 114.7(4) . . ?
N2 C8 H8A 108.6 . . ?
C7 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N3 C9 C10 110.7(4) . . ?
N3 C9 H9 124.7 . . ?
C10 C9 H9 124.7 . . ?
C11 C10 C9 104.2(4) . . ?
C11 C10 H10 127.9 . . ?
C9 C10 H10 127.9 . . ?
N7 C11 C10 109.4(4) . . ?
N7 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
N8 C12 C13 109.5(4) . . ?
N8 C12 H12 125.2 . . ?
C13 C12 H12 125.2 . . ?
C12 C13 C14 103.8(4) . . ?
C12 C13 H13 128.1 . . ?
C14 C13 H13 128.1 . . ?
N4 C14 C13 110.8(4) . . ?
N4 C14 H14 124.6 . . ?
C13 C14 H14 124.6 . . ?
N5 C15 C16 109.9(4) . . ?
N5 C15 H15 125.0 . . ?
C16 C15 H15 125.0 . . ?
C17 C16 C15 104.7(4) . . ?
C17 C16 H16 127.7 . . ?
C15 C16 H16 127.7 . . ?
N9 C17 C16 109.1(4) . . ?
N9 C17 H17 125.5 . . ?
C16 C17 H17 125.5 . . ?
N10 C18 C19 109.4(4) . . ?
N10 C18 H18 125.3 . . ?
C19 C18 H18 125.3 . . ?
C18 C19 C20 104.1(4) . . ?
C18 C19 H19 127.9 . . ?
C20 C19 H19 127.9 . . ?
N6 C20 C19 110.8(4) . . ?
N6 C20 H20 124.6 . . ?
C19 C20 H20 124.6 . . ?
N7 B1 N8 108.5(3) . . ?
N7 B1 H1B1 111(3) . . ?
N8 B1 H1B1 105(3) . . ?
N7 B1 H2B1 112(3) . . ?
N8 B1 H2B1 111(3) . . ?
H1B1 B1 H2B1 109(4) . . ?
N10 B2 N9 108.1(4) . . ?
N10 B2 H1B2 111(2) . . ?
N9 B2 H1B2 108(2) . . ?
N10 B2 H2B2 106(3) . . ?
N9 B2 H2B2 104(2) . . ?
H1B2 B2 H2B2 119(4) . . ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2209233'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Munoz'
;Universitat Politenica de Valencia
Spain
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note
RESPONSE: The quality of the crystals does not allow more reflections but the results are perfectly meaningful
;
# Added during the CSD deposition process: Saturday 24 September 2022 10:55 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H54 B4 Fe2 N26'
_chemical_formula_weight         1174.13

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'
Fe Fe 0.3463 0.8444 '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'

_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                   10.7212(5)
_cell_length_b                   15.5314(5)
_cell_length_c                   17.7152(8)
_cell_angle_alpha                100.829(3)
_cell_angle_beta                 100.994(4)
_cell_angle_gamma                90.462(3)
_cell_volume                     2841.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    5369
_cell_measurement_theta_min      3.3670
_cell_measurement_theta_max      25.0720

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.572
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27959
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.904
_diffrn_reflns_theta_max         30.041
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14315
_reflns_number_gt                8320
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0758P)²+1.4299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14315
_refine_ls_number_parameters     773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_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
Fe1 Fe -0.16664(4) 0.07550(3) 0.78296(3) 0.03372(13) Uani 1 1 d . . . . .
Fe2 Fe 0.33663(4) 0.55078(3) 0.79275(3) 0.03188(13) Uani 1 1 d . . . . .
N1 N -0.2425(3) -0.05382(17) 0.77678(16) 0.0371(6) Uani 1 1 d . . . . .
N2 N -0.2599(3) 0.11685(17) 0.88278(16) 0.0401(7) Uani 1 1 d . . . . .
N3 N -0.3341(3) -0.07444(17) 0.81408(15) 0.0361(6) Uani 1 1 d . . . . .
N4 N -0.3586(3) 0.07247(18) 0.89815(16) 0.0389(7) Uani 1 1 d . . . . .
N5 N 0.0129(3) 0.05775(18) 0.85466(17) 0.0427(7) Uani 1 1 d . . . . .
N6 N -0.0896(3) 0.02536(18) 0.67857(16) 0.0408(7) Uani 1 1 d . . . . .
N7 N 0.1237(3) 0.04323(18) 0.82838(18) 0.0444(7) Uani 1 1 d . . . . .
N8 N 0.0342(3) 0.0056(2) 0.68094(18) 0.0463(7) Uani 1 1 d . . . . .
N9 N -0.1094(2) 0.21744(17) 0.79276(15) 0.0370(6) Uani 1 1 d . . . . .
N10 N -0.3177(2) 0.13055(17) 0.70368(15) 0.0359(6) Uani 1 1 d . . . . .
N11 N -0.4231(3) 0.09518(18) 0.65699(16) 0.0420(7) Uani 1 1 d . . . . .
C20 C -0.5943(4) 0.1532(3) 0.5742(2) 0.0513(10) Uani 1 1 d . . . . .
H20 H -0.638408 0.098452 0.556331 0.062 Uiso 1 1 calc R U . . .
N13 N 0.4243(3) 0.55482(19) 0.69265(17) 0.0450(7) Uani 1 1 d . . . . .
N14 N 0.5108(3) 0.60644(17) 0.86985(16) 0.0398(7) Uani 1 1 d . . . . .
N15 N 0.5497(3) 0.5732(2) 0.69880(19) 0.0517(8) Uani 1 1 d . . . . .
N16 N 0.6240(3) 0.61191(18) 0.84725(18) 0.0440(7) Uani 1 1 d . . . . .
N17 N 0.2423(2) 0.55182(17) 0.89203(15) 0.0353(6) Uani 1 1 d . . . . .
N18 N 0.2583(2) 0.67490(17) 0.78251(15) 0.0356(6) Uani 1 1 d . . . . .
N19 N 0.1412(2) 0.60111(17) 0.90469(15) 0.0350(6) Uani 1 1 d . . . . .
N20 N 0.1602(2) 0.70907(17) 0.81591(15) 0.0348(6) Uani 1 1 d . . . . .
N21 N 0.3865(2) 0.41299(16) 0.80001(14) 0.0325(6) Uani 1 1 d . . . . .
N22 N 0.1839(2) 0.46375(16) 0.70815(15) 0.0346(6) Uani 1 1 d . . . . .
N23 N 0.0798(3) 0.48030(18) 0.66089(16) 0.0425(7) Uani 1 1 d . . . . .
C43 C -0.0906(3) 0.3878(3) 0.5751(2) 0.0500(9) Uani 1 1 d . . . . .
H43 H -0.132584 0.435556 0.557862 0.060 Uiso 1 1 calc R U . . .
N100 N -0.1647(4) -0.3981(3) 0.5202(2) 0.0864(13) Uani 1 1 d . . . . .
N200 N -0.6635(5) -0.0994(4) 0.5223(3) 0.1116(17) Uani 1 1 d . . . . .
C1 C -0.1832(3) -0.1276(2) 0.7571(2) 0.0461(9) Uani 1 1 d . . . . .
H1 H -0.114776 -0.132237 0.730528 0.055 Uiso 1 1 calc R U . . .
C2 C -0.2374(4) -0.1965(2) 0.7815(2) 0.0545(10) Uani 1 1 d . . . . .
H2 H -0.214180 -0.255245 0.775041 0.065 Uiso 1 1 calc R U . . .
C3 C -0.3319(4) -0.1598(2) 0.8171(2) 0.0478(9) Uani 1 1 d . . . . .
H3 H -0.386614 -0.189756 0.839975 0.057 Uiso 1 1 calc R U . . .
C4 C -0.3872(4) 0.1119(3) 0.9665(2) 0.0504(10) Uani 1 1 d . . . . .
H4 H -0.452962 0.093778 0.989098 0.060 Uiso 1 1 calc R U . . .
C5 C -0.3047(4) 0.1830(3) 0.9980(2) 0.0578(12) Uani 1 1 d . . . . .
H5 H -0.302084 0.222702 1.045437 0.069 Uiso 1 1 calc R U . . .
C6 C -0.2264(4) 0.1833(2) 0.9446(2) 0.0511(10) Uani 1 1 d . . . . .
H6 H -0.158735 0.224441 0.950603 0.061 Uiso 1 1 calc R U . . .
C7 C 0.0387(4) 0.0561(3) 0.9309(2) 0.0560(10) Uani 1 1 d . . . . .
H7 H -0.021099 0.063452 0.963851 0.067 Uiso 1 1 calc R U . . .
C8 C 0.1665(4) 0.0419(3) 0.9548(3) 0.0678(13) Uani 1 1 d . . . . .
H8 H 0.209645 0.038855 1.005603 0.081 Uiso 1 1 calc R U . . .
C9 C 0.2158(4) 0.0335(3) 0.8882(3) 0.0598(11) Uani 1 1 d . . . . .
H9 H 0.300908 0.022546 0.885003 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0444(4) -0.0463(3) 0.6136(3) 0.0673(12) Uani 1 1 d . . . . .
H10 H 0.120541 -0.069026 0.601097 0.081 Uiso 1 1 calc R U . . .
C11 C -0.0715(4) -0.0614(3) 0.5659(3) 0.0699(13) Uani 1 1 d . . . . .
H11 H -0.091833 -0.095322 0.515002 0.084 Uiso 1 1 calc R U . . .
C12 C -0.1530(4) -0.0160(3) 0.6085(2) 0.0532(10) Uani 1 1 d . . . . .
H12 H -0.241135 -0.014240 0.590760 0.064 Uiso 1 1 calc R U . . .
C13 C -0.0031(3) 0.2586(2) 0.8381(2) 0.0437(8) Uani 1 1 d . . . . .
H13 H 0.055479 0.225011 0.865308 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0257(3) 0.3471(2) 0.8472(2) 0.0455(9) Uani 1 1 d . . . . .
H14 H 0.101114 0.373097 0.880141 0.055 Uiso 1 1 calc R U . . .
C15 C -0.0587(4) 0.3960(2) 0.8070(2) 0.0472(9) Uani 1 1 d . . . . .
H15 H -0.042437 0.456598 0.812204 0.057 Uiso 1 1 calc R U . . .
C16 C -0.1681(3) 0.3554(2) 0.7586(2) 0.0414(8) Uani 1 1 d . . . . .
H16 H -0.226209 0.387930 0.729838 0.050 Uiso 1 1 calc R U . . .
C17 C -0.1912(3) 0.2663(2) 0.75280(18) 0.0319(7) Uani 1 1 d . . . . .
C18 C -0.3045(3) 0.21714(19) 0.70411(17) 0.0318(7) Uani 1 1 d . . . . .
C19 C -0.4099(3) 0.2405(2) 0.65431(18) 0.0363(7) Uani 1 1 d . . . . .
N12 N -0.4799(3) 0.16245(18) 0.62643(15) 0.0380(6) Uani 1 1 d . . . . .
C21 C -0.4615(3) 0.3161(2) 0.6284(2) 0.0442(8) Uani 1 1 d . . . . .
H21 H -0.417622 0.371040 0.646282 0.053 Uiso 1 1 calc R U . . .
C22 C -0.5737(4) 0.3085(3) 0.5779(2) 0.0550(10) Uani 1 1 d . . . . .
H22 H -0.608438 0.358661 0.561030 0.066 Uiso 1 1 calc R U . . .
C23 C -0.6406(4) 0.2260(3) 0.5497(2) 0.0560(10) Uani 1 1 d . . . . .
H23 H -0.718064 0.221980 0.513617 0.067 Uiso 1 1 calc R U . . .
C24 C 0.3679(4) 0.5627(3) 0.6206(2) 0.0579(11) Uani 1 1 d . . . . .
H24 H 0.280091 0.553669 0.600579 0.070 Uiso 1 1 calc R U . . .
C25 C 0.4550(5) 0.5856(3) 0.5794(3) 0.0808(15) Uani 1 1 d . . . . .
H25 H 0.439846 0.595296 0.527736 0.097 Uiso 1 1 calc R U . . .
C26 C 0.5691(5) 0.5911(3) 0.6307(3) 0.0792(15) Uani 1 1 d . . . . .
H26 H 0.648461 0.605131 0.619923 0.095 Uiso 1 1 calc R U . . .
C27 C 0.7066(4) 0.6630(2) 0.9055(3) 0.0554(11) Uani 1 1 d . . . . .
H27 H 0.791769 0.676453 0.904234 0.066 Uiso 1 1 calc R U . . .
C28 C 0.6479(4) 0.6922(3) 0.9665(2) 0.0592(11) Uani 1 1 d . . . . .
H28 H 0.682925 0.728898 1.014586 0.071 Uiso 1 1 calc R U . . .
C29 C 0.5248(3) 0.6557(2) 0.9420(2) 0.0449(9) Uani 1 1 d . . . . .
H29 H 0.460446 0.664358 0.971723 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2750(3) 0.5141(2) 0.9545(2) 0.0421(8) Uani 1 1 d . . . . .
H30 H 0.342723 0.476554 0.961482 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1963(4) 0.5376(2) 1.0073(2) 0.0490(9) Uani 1 1 d . . . . .
H31 H 0.199063 0.520098 1.055526 0.059 Uiso 1 1 calc R U . . .
C32 C 0.1134(4) 0.5921(2) 0.9735(2) 0.0443(8) Uani 1 1 d . . . . .
H32 H 0.046815 0.619271 0.995289 0.053 Uiso 1 1 calc R U . . .
C33 C 0.1557(4) 0.7947(2) 0.8128(2) 0.0438(9) Uani 1 1 d . . . . .
H33 H 0.096263 0.832985 0.831682 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2506(4) 0.8175(2) 0.7782(2) 0.0523(10) Uani 1 1 d . . . . .
H34 H 0.269489 0.873172 0.768434 0.063 Uiso 1 1 calc R U . . .
C35 C 0.3130(4) 0.7413(2) 0.7604(2) 0.0471(9) Uani 1 1 d . . . . .
H35 H 0.384035 0.736613 0.736142 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4896(3) 0.3908(2) 0.8465(2) 0.0427(8) Uani 1 1 d . . . . .
H36 H 0.545729 0.435975 0.877900 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5182(3) 0.3053(2) 0.8511(2) 0.0460(9) Uani 1 1 d . . . . .
H37 H 0.592254 0.292676 0.884421 0.055 Uiso 1 1 calc R U . . .
C38 C 0.4360(4) 0.2390(2) 0.8059(2) 0.0493(9) Uani 1 1 d . . . . .
H38 H 0.452037 0.180084 0.808169 0.059 Uiso 1 1 calc R U . . .
C39 C 0.3297(3) 0.2605(2) 0.7571(2) 0.0431(8) Uani 1 1 d . . . . .
H39 H 0.273064 0.215977 0.724996 0.052 Uiso 1 1 calc R U . . .
C40 C 0.3064(3) 0.3477(2) 0.75536(17) 0.0305(7) Uani 1 1 d . . . . .
C41 C 0.1958(3) 0.37705(19) 0.70590(17) 0.0297(7) Uani 1 1 d . . . . .
C42 C 0.0908(3) 0.3330(2) 0.65392(17) 0.0334(7) Uani 1 1 d . . . . .
N24 N 0.0225(3) 0.40022(18) 0.62779(15) 0.0384(6) Uani 1 1 d . . . . .
C44 C 0.0383(3) 0.2468(2) 0.62565(19) 0.0429(8) Uani 1 1 d . . . . .
H44 H 0.080993 0.198890 0.642006 0.052 Uiso 1 1 calc R U . . .
C45 C -0.0750(4) 0.2341(3) 0.5745(2) 0.0531(10) Uani 1 1 d . . . . .
H45 H -0.110920 0.176823 0.555809 0.064 Uiso 1 1 calc R U . . .
C46 C -0.1398(4) 0.3055(3) 0.5488(2) 0.0568(11) Uani 1 1 d . . . . .
H46 H -0.217738 0.295185 0.513012 0.068 Uiso 1 1 calc R U . . .
C47 C -0.0944(4) -0.3585(3) 0.5692(2) 0.0571(10) Uani 1 1 d . . . . .
C48 C -0.0037(5) -0.3076(3) 0.6326(3) 0.0863(16) Uani 1 1 d . . . . .
H48A H -0.002238 -0.246837 0.626471 0.104 Uiso 1 1 calc R U . . .
H48B H 0.080094 -0.330440 0.632159 0.104 Uiso 1 1 calc R U . . .
H48C H -0.027901 -0.311064 0.682071 0.104 Uiso 1 1 calc R U . . .
C49 C -0.5919(4) -0.1171(3) 0.5715(3) 0.0624(11) Uani 1 1 d . . . . .
C50 C -0.5018(5) -0.1383(4) 0.6340(3) 0.0901(17) Uani 1 1 d . . . . .
H50A H -0.418096 -0.115440 0.632353 0.108 Uiso 1 1 calc R U . . .
H50B H -0.500732 -0.201568 0.629018 0.108 Uiso 1 1 calc R U . . .
H50C H -0.524760 -0.112496 0.683444 0.108 Uiso 1 1 calc R U . . .
B1 B -0.4309(4) -0.0072(3) 0.8400(3) 0.0425(9) Uani 1 1 d . . . . .
B2 B 0.1400(4) 0.0559(3) 0.7468(3) 0.0552(12) Uani 1 1 d . . . . .
B3 B 0.6489(4) 0.5564(3) 0.7694(3) 0.0575(13) Uani 1 1 d . . . . .
B4 B 0.0673(4) 0.6511(3) 0.8434(3) 0.0405(9) Uani 1 1 d . . . . .
H7B H 0.001(3) 0.695(2) 0.8706(17) 0.037(9) Uiso 1 1 d . . . . .
H1B H -0.496(4) -0.041(2) 0.869(2) 0.060(11) Uiso 1 1 d . . . . .
H8B H 0.016(3) 0.601(2) 0.7926(19) 0.046(10) Uiso 1 1 d . . . . .
H2B H -0.481(3) 0.018(2) 0.788(2) 0.056(10) Uiso 1 1 d . . . . .
H6B H 0.641(4) 0.487(3) 0.778(2) 0.062(11) Uiso 1 1 d . . . . .
H4B H 0.128(3) 0.133(2) 0.7449(19) 0.055(10) Uiso 1 1 d . . . . .
H5B H 0.741(4) 0.576(2) 0.761(2) 0.065(12) Uiso 1 1 d . . . . .
H3B H 0.234(4) 0.031(3) 0.734(2) 0.079(13) Uiso 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
Fe1 N1 2.137(3) . ?
Fe1 N2 2.190(3) . ?
Fe1 N5 2.145(3) . ?
Fe1 N6 2.182(3) . ?
Fe1 N9 2.250(3) . ?
Fe1 N10 2.221(2) . ?
Fe2 N13 2.170(3) . ?
Fe2 N14 2.158(3) . ?
Fe2 N17 2.187(3) . ?
Fe2 N18 2.134(3) . ?
Fe2 N21 2.231(3) . ?
Fe2 N22 2.241(3) . ?
N1 C1 1.337(4) . ?
N1 N3 1.351(4) . ?
N2 C6 1.347(4) . ?
N2 N4 1.356(4) . ?
N3 C3 1.336(4) . ?
N3 B1 1.548(5) . ?
N4 C4 1.342(4) . ?
N4 B1 1.548(5) . ?
N5 C7 1.332(4) . ?
N5 N7 1.362(4) . ?
N6 C12 1.337(4) . ?
N6 N8 1.359(4) . ?
N7 C9 1.336(4) . ?
N7 B2 1.536(6) . ?
N8 C10 1.333(5) . ?
N8 B2 1.548(6) . ?
N9 C13 1.341(4) . ?
N9 C17 1.349(4) . ?
N10 N11 1.313(3) . ?
N10 C18 1.350(4) . ?
N11 N12 1.361(4) . ?
C20 C23 1.351(5) . ?
C20 N12 1.376(4) . ?
C20 H20 0.9400 . ?
N13 C24 1.333(5) . ?
N13 N15 1.352(4) . ?
N14 C29 1.342(4) . ?
N14 N16 1.355(4) . ?
N15 C26 1.339(5) . ?
N15 B3 1.544(6) . ?
N16 C27 1.346(4) . ?
N16 B3 1.553(6) . ?
N17 C30 1.338(4) . ?
N17 N19 1.361(4) . ?
N18 C35 1.338(4) . ?
N18 N20 1.366(4) . ?
N19 C32 1.341(4) . ?
N19 B4 1.552(5) . ?
N20 C33 1.343(4) . ?
N20 B4 1.541(5) . ?
N21 C36 1.336(4) . ?
N21 C40 1.348(4) . ?
N22 N23 1.320(3) . ?
N22 C41 1.348(4) . ?
N23 N24 1.358(4) . ?
C43 C46 1.342(5) . ?
C43 N24 1.370(4) . ?
C43 H43 0.9400 . ?
N100 C47 1.114(5) . ?
N200 C49 1.123(6) . ?
C1 C2 1.389(5) . ?
C1 H1 0.9400 . ?
C2 C3 1.366(5) . ?
C2 H2 0.9400 . ?
C3 H3 0.9400 . ?
C4 C5 1.369(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.380(6) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.386(5) . ?
C7 H7 0.9400 . ?
C8 C9 1.368(6) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
C10 C11 1.355(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.374(5) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.368(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9400 . ?
C17 C18 1.463(4) . ?
C18 C19 1.390(4) . ?
C19 N12 1.377(4) . ?
C19 C21 1.419(4) . ?
C21 C22 1.345(5) . ?
C21 H21 0.9400 . ?
C22 C23 1.419(6) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C24 C25 1.372(6) . ?
C24 H24 0.9400 . ?
C25 C26 1.369(7) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.360(6) . ?
C27 H27 0.9400 . ?
C28 C29 1.389(5) . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?
C30 C31 1.377(5) . ?
C30 H30 0.9400 . ?
C31 C32 1.365(5) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 C34 1.361(5) . ?
C33 H33 0.9400 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C36 C37 1.379(5) . ?
C36 H36 0.9400 . ?
C37 C38 1.372(5) . ?
C37 H37 0.9400 . ?
C38 C39 1.377(5) . ?
C38 H38 0.9400 . ?
C39 C40 1.385(4) . ?
C39 H39 0.9400 . ?
C40 C41 1.464(4) . ?
C41 C42 1.392(4) . ?
C42 N24 1.380(4) . ?
C42 C44 1.411(4) . ?
C44 C45 1.358(5) . ?
C44 H44 0.9400 . ?
C45 C46 1.415(6) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 C48 1.439(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 C50 1.416(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
B1 H1B 1.13(4) . ?
B1 H2B 1.12(4) . ?
B2 H4B 1.21(4) . ?
B2 H3B 1.13(4) . ?
B3 H6B 1.11(4) . ?
B3 H5B 1.08(4) . ?
B4 H7B 1.10(3) . ?
B4 H8B 1.12(3) . ?

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 Fe1 N2 86.91(11) . . ?
N1 Fe1 N5 95.15(10) . . ?
N1 Fe1 N6 88.54(11) . . ?
N1 Fe1 N9 173.06(10) . . ?
N1 Fe1 N10 102.54(10) . . ?
N5 Fe1 N2 94.11(11) . . ?
N6 Fe1 N2 174.41(10) . . ?
N2 Fe1 N9 87.72(10) . . ?
N2 Fe1 N10 91.59(10) . . ?
N5 Fe1 N6 89.52(11) . . ?
N5 Fe1 N9 89.62(10) . . ?
N5 Fe1 N10 161.69(11) . . ?
N6 Fe1 N9 96.56(10) . . ?
N6 Fe1 N10 86.23(10) . . ?
N10 Fe1 N9 73.22(9) . . ?
N14 Fe2 N13 89.52(11) . . ?
N13 Fe2 N17 177.20(11) . . ?
N18 Fe2 N13 89.61(11) . . ?
N13 Fe2 N21 94.74(10) . . ?
N13 Fe2 N22 86.15(10) . . ?
N14 Fe2 N17 91.44(10) . . ?
N18 Fe2 N14 94.42(10) . . ?
N14 Fe2 N21 93.62(10) . . ?
N14 Fe2 N22 165.93(10) . . ?
N18 Fe2 N17 87.70(10) . . ?
N17 Fe2 N21 87.82(10) . . ?
N17 Fe2 N22 93.53(10) . . ?
N18 Fe2 N21 170.89(10) . . ?
N18 Fe2 N22 98.92(9) . . ?
N21 Fe2 N22 73.45(9) . . ?
C1 N1 N3 106.7(3) . . ?
C1 N1 Fe1 124.8(2) . . ?
N3 N1 Fe1 125.5(2) . . ?
C6 N2 N4 105.6(3) . . ?
C6 N2 Fe1 129.1(3) . . ?
N4 N2 Fe1 125.0(2) . . ?
C3 N3 N1 109.4(3) . . ?
C3 N3 B1 128.3(3) . . ?
N1 N3 B1 122.0(3) . . ?
C4 N4 N2 109.9(3) . . ?
C4 N4 B1 127.0(3) . . ?
N2 N4 B1 122.9(3) . . ?
C7 N5 N7 106.7(3) . . ?
C7 N5 Fe1 128.3(3) . . ?
N7 N5 Fe1 125.0(2) . . ?
C12 N6 N8 105.9(3) . . ?
C12 N6 Fe1 127.7(3) . . ?
N8 N6 Fe1 123.3(2) . . ?
C9 N7 N5 109.1(3) . . ?
C9 N7 B2 126.9(4) . . ?
N5 N7 B2 122.8(3) . . ?
C10 N8 N6 109.0(3) . . ?
C10 N8 B2 129.3(4) . . ?
N6 N8 B2 120.4(3) . . ?
C13 N9 C17 117.2(3) . . ?
C13 N9 Fe1 125.2(2) . . ?
C17 N9 Fe1 117.5(2) . . ?
N11 N10 C18 111.8(3) . . ?
N11 N10 Fe1 132.0(2) . . ?
C18 N10 Fe1 116.12(19) . . ?
N10 N11 N12 105.0(2) . . ?
C23 C20 N12 117.4(4) . . ?
C23 C20 H20 121.3 . . ?
N12 C20 H20 121.3 . . ?
C24 N13 N15 106.5(3) . . ?
C24 N13 Fe2 128.1(3) . . ?
N15 N13 Fe2 123.4(2) . . ?
C29 N14 N16 106.6(3) . . ?
C29 N14 Fe2 127.8(2) . . ?
N16 N14 Fe2 124.4(2) . . ?
C26 N15 N13 108.9(4) . . ?
C26 N15 B3 128.7(4) . . ?
N13 N15 B3 121.4(3) . . ?
C27 N16 N14 109.0(3) . . ?
C27 N16 B3 128.9(3) . . ?
N14 N16 B3 121.7(3) . . ?
C30 N17 N19 106.2(3) . . ?
C30 N17 Fe2 129.6(2) . . ?
N19 N17 Fe2 123.9(2) . . ?
C35 N18 N20 106.4(3) . . ?
C35 N18 Fe2 126.5(2) . . ?
N20 N18 Fe2 125.2(2) . . ?
C32 N19 N17 108.7(3) . . ?
C32 N19 B4 127.9(3) . . ?
N17 N19 B4 123.1(3) . . ?
C33 N20 N18 108.7(3) . . ?
C33 N20 B4 129.0(3) . . ?
N18 N20 B4 122.0(3) . . ?
C36 N21 C40 117.7(3) . . ?
C36 N21 Fe2 124.4(2) . . ?
C40 N21 Fe2 117.87(19) . . ?
N23 N22 C41 112.0(2) . . ?
N23 N22 Fe2 132.7(2) . . ?
C41 N22 Fe2 115.27(19) . . ?
N22 N23 N24 104.8(2) . . ?
C46 C43 N24 118.0(3) . . ?
C46 C43 H43 121.0 . . ?
N24 C43 H43 121.0 . . ?
N1 C1 C2 110.1(3) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 H1 125.0 . . ?
C3 C2 C1 104.6(3) . . ?
C3 C2 H2 127.7 . . ?
C1 C2 H2 127.7 . . ?
N3 C3 C2 109.1(3) . . ?
N3 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
N4 C4 C5 108.8(4) . . ?
N4 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
C4 C5 C6 104.7(3) . . ?
C4 C5 H5 127.7 . . ?
C6 C5 H5 127.7 . . ?
N2 C6 C5 110.9(4) . . ?
N2 C6 H6 124.5 . . ?
C5 C6 H6 124.5 . . ?
N5 C7 C8 110.3(4) . . ?
N5 C7 H7 124.8 . . ?
C8 C7 H7 124.8 . . ?
C9 C8 C7 104.8(4) . . ?
C9 C8 H8 127.6 . . ?
C7 C8 H8 127.6 . . ?
N7 C9 C8 109.1(4) . . ?
N7 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
N8 C10 C11 109.6(4) . . ?
N8 C10 H10 125.2 . . ?
C11 C10 H10 125.2 . . ?
C10 C11 C12 104.7(4) . . ?
C10 C11 H11 127.7 . . ?
C12 C11 H11 127.7 . . ?
N6 C12 C11 110.7(4) . . ?
N6 C12 H12 124.6 . . ?
C11 C12 H12 124.6 . . ?
N9 C13 C14 124.1(3) . . ?
N9 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N9 C17 C16 121.9(3) . . ?
N9 C17 C18 114.3(3) . . ?
C16 C17 C18 123.8(3) . . ?
N10 C18 C19 108.0(3) . . ?
N10 C18 C17 118.7(3) . . ?
C19 C18 C17 133.3(3) . . ?
N12 C19 C18 103.2(3) . . ?
N12 C19 C21 117.2(3) . . ?
C18 C19 C21 139.6(3) . . ?
N11 N12 C19 112.0(2) . . ?
N11 N12 C20 123.7(3) . . ?
C19 N12 C20 124.2(3) . . ?
C22 C21 C19 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C19 C21 H21 120.3 . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C20 C23 C22 120.7(3) . . ?
C20 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
N13 C24 C25 111.0(4) . . ?
N13 C24 H24 124.5 . . ?
C25 C24 H24 124.5 . . ?
C24 C25 C26 104.3(4) . . ?
C24 C25 H25 127.8 . . ?
C26 C25 H25 127.8 . . ?
N15 C26 C25 109.2(4) . . ?
N15 C26 H26 125.4 . . ?
C25 C26 H26 125.4 . . ?
N16 C27 C28 109.5(4) . . ?
N16 C27 H27 125.3 . . ?
C28 C27 H27 125.3 . . ?
C27 C28 C29 104.7(3) . . ?
C27 C28 H28 127.6 . . ?
C29 C28 H28 127.6 . . ?
N14 C29 C28 110.2(4) . . ?
N14 C29 H29 124.9 . . ?
C28 C29 H29 124.9 . . ?
N17 C30 C31 111.1(3) . . ?
N17 C30 H30 124.4 . . ?
C31 C30 H30 124.4 . . ?
C32 C31 C30 104.3(3) . . ?
C32 C31 H31 127.9 . . ?
C30 C31 H31 127.9 . . ?
N19 C32 C31 109.7(3) . . ?
N19 C32 H32 125.2 . . ?
C31 C32 H32 125.2 . . ?
N20 C33 C34 109.4(3) . . ?
N20 C33 H33 125.3 . . ?
C34 C33 H33 125.3 . . ?
C33 C34 C35 105.0(3) . . ?
C33 C34 H34 127.5 . . ?
C35 C34 H34 127.5 . . ?
N18 C35 C34 110.5(4) . . ?
N18 C35 H35 124.8 . . ?
C34 C35 H35 124.8 . . ?
N21 C36 C37 123.7(3) . . ?
N21 C36 H36 118.1 . . ?
C37 C36 H36 118.1 . . ?
C38 C37 C36 118.4(3) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C39 C38 C37 118.8(3) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
N21 C40 C39 121.5(3) . . ?
N21 C40 C41 114.6(3) . . ?
C39 C40 C41 123.9(3) . . ?
N22 C41 C42 107.9(3) . . ?
N22 C41 C40 118.8(3) . . ?
C42 C41 C40 133.3(3) . . ?
N24 C42 C41 103.1(3) . . ?
N24 C42 C44 117.3(3) . . ?
C41 C42 C44 139.5(3) . . ?
N23 N24 C42 112.2(2) . . ?
N23 N24 C43 123.8(3) . . ?
C42 N24 C43 124.0(3) . . ?
C45 C44 C42 119.0(3) . . ?
C45 C44 H44 120.5 . . ?
C42 C44 H44 120.5 . . ?
C44 C45 C46 121.1(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C43 C46 C45 120.4(3) . . ?
C43 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
N100 C47 C48 179.8(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N200 C49 C50 179.3(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 B1 N3 109.3(3) . . ?
N4 B1 H1B 110.7(18) . . ?
N3 B1 H1B 107.2(19) . . ?
N4 B1 H2B 106.7(18) . . ?
N3 B1 H2B 108.8(19) . . ?
H1B B1 H2B 114(3) . . ?
N8 B2 N7 112.1(3) . . ?
N8 B2 H4B 106.1(16) . . ?
N7 B2 H4B 107.3(17) . . ?
N8 B2 H3B 107(2) . . ?
N7 B2 H3B 111(2) . . ?
H4B B2 H3B 114(3) . . ?
N15 B3 N16 110.9(3) . . ?
N15 B3 H6B 111.8(19) . . ?
N16 B3 H6B 103.8(19) . . ?
N15 B3 H5B 108(2) . . ?
N16 B3 H5B 109(2) . . ?
H6B B3 H5B 114(3) . . ?
N20 B4 N19 110.2(3) . . ?
N20 B4 H7B 107.1(17) . . ?
N19 B4 H7B 109.5(16) . . ?
N20 B4 H8B 110.4(18) . . ?
N19 B4 H8B 107.9(17) . . ?
H7B B4 H8B 112(2) . . ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2209231'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Munoz'
;Universitat Politenica de Valencia
Spain
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: This is due to low quality of crystals, but the results are perfectly meaningful
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: This is due to low quality of crystals, but the results are perfectly meaningful
;
# Added during the CSD deposition process: Saturday 24 September 2022 10:55 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18.50 H25 B2 Cl Fe N10 S2'
_chemical_formula_weight         564.52

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'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 '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'

_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                   8.5966(3)
_cell_length_b                   16.4233(4)
_cell_length_c                   18.4914(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.100(3)
_cell_angle_gamma                90
_cell_volume                     2561.86(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    4148
_cell_measurement_theta_min      3.4660
_cell_measurement_theta_max      22.8730

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             1164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.885
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24550
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.346
_diffrn_reflns_theta_max         29.982
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6780
_reflns_number_gt                3914
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6780
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.2702
_refine_ls_wR_factor_gt          0.1973
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_restrained_S_all      0.857
_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
Fe Fe 0.12789(7) 0.17927(4) 0.21223(3) 0.0314(2) Uani 1 1 d . . . . .
S2 S 0.1573(2) -0.06102(9) 0.07801(10) 0.0664(5) Uani 1 1 d . . . . .
S1 S 0.44844(17) 0.06559(9) 0.06088(7) 0.0552(4) Uani 1 1 d . . . . .
N2 N 0.0712(5) 0.0585(2) 0.1543(2) 0.0385(8) Uani 1 1 d . . . . .
N1 N 0.3118(4) 0.1597(2) 0.14331(19) 0.0344(8) Uani 1 1 d . . . . .
N6 N -0.0125(4) 0.2450(2) 0.1216(2) 0.0389(9) Uani 1 1 d . . . . .
N5 N -0.0801(5) 0.1757(2) 0.2582(2) 0.0399(9) Uani 1 1 d . . . . .
N4 N 0.2465(4) 0.2863(2) 0.25852(19) 0.0366(8) Uani 1 1 d . . . . .
N3 N 0.2634(4) 0.1114(2) 0.30484(19) 0.0357(8) Uani 1 1 d . . . . .
N10 N -0.1344(5) 0.2936(2) 0.1303(2) 0.0423(9) Uani 1 1 d . . . . .
N9 N -0.1873(4) 0.2370(2) 0.2505(2) 0.0406(9) Uani 1 1 d . . . . .
N8 N 0.3147(4) 0.2942(2) 0.3307(2) 0.0387(8) Uani 1 1 d . . . . .
N7 N 0.3231(4) 0.1470(2) 0.3707(2) 0.0388(8) Uani 1 1 d . . . . .
C6 C -0.0501(7) -0.0040(3) 0.1570(3) 0.0559(14) Uani 1 1 d . . . . .
H6A H -0.155768 0.020186 0.142457 0.067 Uiso 1 1 calc R U . . .
H6B H -0.039505 -0.024398 0.207461 0.067 Uiso 1 1 calc R U . . .
C5 C -0.0325(7) -0.0741(3) 0.1055(3) 0.0583(14) Uani 1 1 d . . . . .
H5A H -0.118588 -0.073137 0.062263 0.070 Uiso 1 1 calc R U . . .
H5B H -0.035688 -0.126287 0.130915 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1738(5) 0.0348(3) 0.1184(2) 0.0382(10) Uani 1 1 d . . . . .
C3 C 0.3056(6) 0.0899(3) 0.1122(2) 0.0379(10) Uani 1 1 d . . . . .
C2 C 0.5576(7) 0.1548(4) 0.0975(4) 0.0611(15) Uani 1 1 d . . . . .
H2A H 0.641648 0.140424 0.139314 0.073 Uiso 1 1 calc R U . . .
H2B H 0.605672 0.181206 0.059641 0.073 Uiso 1 1 calc R U . . .
C1 C 0.4366(6) 0.2105(3) 0.1219(3) 0.0443(11) Uani 1 1 d . . . . .
H1A H 0.487702 0.243695 0.163862 0.053 Uiso 1 1 calc R U . . .
H1B H 0.390425 0.247014 0.081596 0.053 Uiso 1 1 calc R U . . .
C16 C -0.0145(6) 0.2410(3) 0.0495(2) 0.0457(11) Uani 1 1 d . . . . .
H16 H 0.057527 0.210920 0.027883 0.055 Uiso 1 1 calc R U . . .
C17 C -0.1368(8) 0.2871(4) 0.0111(3) 0.0648(16) Uani 1 1 d . . . . .
H17 H -0.163930 0.294843 -0.040187 0.078 Uiso 1 1 calc R U . . .
C18 C -0.2094(8) 0.3189(4) 0.0637(3) 0.0624(16) Uani 1 1 d . . . . .
H18 H -0.298437 0.353349 0.054842 0.075 Uiso 1 1 calc R U . . .
C13 C -0.1310(6) 0.1185(4) 0.2994(3) 0.0487(12) Uani 1 1 d . . . . .
H13 H -0.078957 0.068840 0.312844 0.058 Uiso 1 1 calc R U . . .
C14 C -0.2706(7) 0.1423(4) 0.3195(3) 0.0594(15) Uani 1 1 d . . . . .
H14 H -0.330937 0.113683 0.348443 0.071 Uiso 1 1 calc R U . . .
C15 C -0.3009(6) 0.2174(4) 0.2875(3) 0.0565(15) Uani 1 1 d . . . . .
H15 H -0.388568 0.250277 0.291152 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2851(6) 0.3535(3) 0.2249(3) 0.0455(11) Uani 1 1 d . . . . .
H10 H 0.254904 0.363840 0.174093 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3759(6) 0.4057(3) 0.2752(3) 0.0524(13) Uani 1 1 d . . . . .
H11 H 0.417118 0.456956 0.266218 0.063 Uiso 1 1 calc R U . . .
C12 C 0.3911(6) 0.3652(3) 0.3410(3) 0.0514(13) Uani 1 1 d . . . . .
H12 H 0.447112 0.384460 0.386444 0.062 Uiso 1 1 calc R U . . .
C7 C 0.3164(5) 0.0345(3) 0.3093(3) 0.0435(11) Uani 1 1 d . . . . .
H7 H 0.293806 -0.004157 0.271183 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4085(6) 0.0201(3) 0.3776(3) 0.0518(13) Uani 1 1 d . . . . .
H8 H 0.459010 -0.028743 0.395101 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4106(6) 0.0924(3) 0.4147(3) 0.0501(12) Uani 1 1 d . . . . .
H9 H 0.464596 0.102183 0.463179 0.060 Uiso 1 1 calc R U . . .
B2 B -0.1689(8) 0.3158(4) 0.2073(3) 0.0478(13) Uiso 1 1 d . . . . .
H1B2 H -0.065(6) 0.357(3) 0.238(3) 0.060(15) Uiso 1 1 d . . . . .
H2B2 H -0.290(5) 0.351(3) 0.195(2) 0.038(12) Uiso 1 1 d . . . . .
B1 B 0.2770(8) 0.2341(4) 0.3907(3) 0.0474(13) Uiso 1 1 d . . . . .
H1B1 H 0.362(5) 0.253(3) 0.444(2) 0.029(11) Uiso 1 1 d . . . . .
H2B1 H 0.163(6) 0.240(3) 0.391(2) 0.040(12) Uiso 1 1 d . . . . .
Cl Cl 0.1557(3) 0.47778(19) 0.04331(16) 0.1276(9) Uani 1 1 d . . . . .
C19 C 0.0578(18) 0.4694(10) -0.0308(9) 0.082(4) Uani 0.5 1 d . . P . .


_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
Fe N1 2.237(4) . ?
Fe N2 2.262(4) . ?
Fe N3 2.182(4) . ?
Fe N4 2.127(4) . ?
Fe N5 2.124(4) . ?
Fe N6 2.157(4) . ?
S2 C4 1.737(4) . ?
S2 C5 1.813(6) . ?
S1 C3 1.737(4) . ?
S1 C2 1.800(6) . ?
N2 C4 1.263(6) . ?
N2 C6 1.471(6) . ?
N1 C3 1.278(5) . ?
N1 C1 1.472(6) . ?
N6 C16 1.332(6) . ?
N6 N10 1.351(5) . ?
N5 C13 1.336(6) . ?
N5 N9 1.353(5) . ?
N4 C10 1.340(6) . ?
N4 N8 1.357(5) . ?
N3 C7 1.341(6) . ?
N3 N7 1.359(5) . ?
N10 C18 1.342(6) . ?
N10 B2 1.552(7) . ?
N9 C15 1.335(6) . ?
N9 B2 1.545(7) . ?
N8 C12 1.334(6) . ?
N8 B1 1.564(7) . ?
N7 C9 1.341(6) . ?
N7 B1 1.547(7) . ?
C6 C5 1.520(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C4 C3 1.471(7) . ?
C2 C1 1.518(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C16 C17 1.377(8) . ?
C16 H16 0.9400 . ?
C17 C18 1.358(9) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C13 C14 1.379(7) . ?
C13 H13 0.9400 . ?
C14 C15 1.371(9) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C10 C11 1.390(7) . ?
C10 H10 0.9400 . ?
C11 C12 1.371(8) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C7 C8 1.377(7) . ?
C7 H7 0.9400 . ?
C8 C9 1.369(8) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
B2 H1B2 1.18(5) . ?
B2 H2B2 1.18(4) . ?
B1 H1B1 1.15(4) . ?
B1 H2B1 0.98(5) . ?
Cl C19 1.470(16) . ?
Cl C19 2.003(15) 3_565 ?
C19 C19 1.93(3) 3_565 ?

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 Fe N2 73.46(14) . . ?
N3 Fe N1 92.54(13) . . ?
N4 Fe N1 90.65(13) . . ?
N5 Fe N1 165.08(15) . . ?
N6 Fe N1 88.89(14) . . ?
N3 Fe N2 87.59(13) . . ?
N4 Fe N2 163.27(14) . . ?
N5 Fe N2 92.56(15) . . ?
N6 Fe N2 91.92(13) . . ?
N4 Fe N3 87.92(14) . . ?
N5 Fe N3 92.02(14) . . ?
N6 Fe N3 178.29(14) . . ?
N5 Fe N4 103.70(14) . . ?
N4 Fe N6 93.00(14) . . ?
N5 Fe N6 86.36(15) . . ?
C4 S2 C5 89.4(2) . . ?
C3 S1 C2 88.8(2) . . ?
C4 N2 C6 112.0(4) . . ?
C4 N2 Fe 114.2(3) . . ?
C6 N2 Fe 133.3(3) . . ?
C3 N1 C1 110.9(4) . . ?
C3 N1 Fe 114.3(3) . . ?
C1 N1 Fe 134.7(3) . . ?
C16 N6 N10 106.7(4) . . ?
C16 N6 Fe 130.6(3) . . ?
N10 N6 Fe 122.3(3) . . ?
C13 N5 N9 107.0(4) . . ?
C13 N5 Fe 129.9(3) . . ?
N9 N5 Fe 123.1(3) . . ?
C10 N4 N8 106.2(4) . . ?
C10 N4 Fe 129.5(3) . . ?
N8 N4 Fe 123.9(3) . . ?
C7 N3 N7 106.6(4) . . ?
C7 N3 Fe 130.8(3) . . ?
N7 N3 Fe 122.4(3) . . ?
N6 N10 C18 108.7(4) . . ?
N6 N10 B2 122.5(4) . . ?
C18 N10 B2 128.7(5) . . ?
N5 N9 C15 108.5(4) . . ?
N5 N9 B2 122.8(4) . . ?
C15 N9 B2 128.7(5) . . ?
C12 N8 N4 109.3(4) . . ?
C12 N8 B1 127.9(4) . . ?
N4 N8 B1 121.8(4) . . ?
N3 N7 C9 109.1(4) . . ?
N3 N7 B1 122.8(4) . . ?
C9 N7 B1 127.8(4) . . ?
N2 C6 C5 110.6(5) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C6 C5 S2 106.8(4) . . ?
C6 C5 H5A 110.4 . . ?
S2 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
S2 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
N2 C4 C3 118.5(4) . . ?
N2 C4 S2 119.9(4) . . ?
C3 C4 S2 121.6(3) . . ?
N1 C3 C4 118.9(4) . . ?
N1 C3 S1 118.6(4) . . ?
C4 C3 S1 122.5(3) . . ?
C1 C2 S1 105.3(4) . . ?
C1 C2 H2A 110.7 . . ?
S1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
S1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
N1 C1 C2 108.4(4) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N6 C16 C17 110.6(5) . . ?
N6 C16 H16 124.7 . . ?
C17 C16 H16 124.7 . . ?
C18 C17 C16 104.6(5) . . ?
C18 C17 H17 127.7 . . ?
C16 C17 H17 127.7 . . ?
C17 C18 N10 109.4(5) . . ?
C17 C18 H18 125.3 . . ?
N10 C18 H18 125.3 . . ?
N5 C13 C14 110.6(5) . . ?
N5 C13 H13 124.7 . . ?
C14 C13 H13 124.7 . . ?
C15 C14 C13 104.0(5) . . ?
C15 C14 H14 128.0 . . ?
C13 C14 H14 128.0 . . ?
C14 C15 N9 109.9(5) . . ?
C14 C15 H15 125.0 . . ?
N9 C15 H15 125.0 . . ?
N4 C10 C11 110.8(5) . . ?
N4 C10 H10 124.6 . . ?
C11 C10 H10 124.6 . . ?
C10 C11 C12 103.9(5) . . ?
C10 C11 H11 128.1 . . ?
C12 C11 H11 128.1 . . ?
N8 C12 C11 109.8(4) . . ?
N8 C12 H12 125.1 . . ?
C11 C12 H12 125.1 . . ?
N3 C7 C8 110.2(5) . . ?
N3 C7 H7 124.9 . . ?
C8 C7 H7 124.9 . . ?
C9 C8 C7 105.2(4) . . ?
C9 C8 H8 127.4 . . ?
C7 C8 H8 127.4 . . ?
C8 C9 N7 108.9(4) . . ?
C8 C9 H9 125.6 . . ?
N7 C9 H9 125.6 . . ?
N9 B2 N10 109.5(4) . . ?
N9 B2 H1B2 112(3) . . ?
N10 B2 H1B2 109(3) . . ?
N9 B2 H2B2 110(2) . . ?
N10 B2 H2B2 105(2) . . ?
H1B2 B2 H2B2 112(3) . . ?
N7 B1 N8 108.5(4) . . ?
N7 B1 H1B1 108(2) . . ?
N8 B1 H1B1 105(2) . . ?
N7 B1 H2B1 113(3) . . ?
N8 B1 H2B1 106(3) . . ?
H1B1 B1 H2B1 116(3) . . ?
C19 Cl C19 65.5(8) . 3_565 ?
Cl C19 C19 70.7(10) . 3_565 ?
Cl C19 Cl 114.5(8) . 3_565 ?
C19 C19 Cl 43.8(7) 3_565 3_565 ?

_refine_diff_density_max         0.665
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2209232'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Munoz'
;Universitat Politenica de Valencia
Spain
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  2.18Ang From C15             4.35 eA-3
RESPONSE: Due to the high-to-low spin transition crystal fatigue and loss of quality is observed at 110 K, but the results are perfectly meaningful
;
_vrf_PLAT094_shelx               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.24 Report
RESPONSE: Due to the high-to-low spin transition crystal fatigue and loss of quality is observed at 110 K, but the results are perfectly meaningful
;
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.70 eA-3
RESPONSE: Due to the high-to-low spin transition crystal fatigue and loss of quality is observed at 110 K, but the results are perfectly meaningful
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note
RESPONSE: Due to the high-to-low spin transition crystal fatigue and loss of quality is observed at 110 K, but the results are perfectly meaningful
;
_vrf_PLAT971_shelx_2             
;
PROBLEM: Check Calcd Resid. Dens.  2.20Ang From C38             3.12 eA-3
RESPONSE: Due to the high-to-low spin transition crystal fatigue and loss of quality is observed at 110 K, but the results are perfectly meaningful
;
# Added during the CSD deposition process: Saturday 24 September 2022 10:55 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H54 B4 Fe2 N26'
_chemical_formula_weight         1174.13

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'
Fe Fe 0.3463 0.8444 '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'

_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                   10.5203(7)
_cell_length_b                   15.3115(12)
_cell_length_c                   17.3899(15)
_cell_angle_alpha                100.531(7)
_cell_angle_beta                 100.180(6)
_cell_angle_gamma                90.406(6)
_cell_volume                     2708.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3660
_cell_measurement_theta_min      3.4140
_cell_measurement_theta_max      25.7610

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.600
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26732
_diffrn_reflns_av_unetI/netI     0.1445
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_max         30.028
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13689
_reflns_number_gt                8291
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1571P)²+14.6219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13689
_refine_ls_number_parameters     741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.1239
_refine_ls_wR_factor_ref         0.3473
_refine_ls_wR_factor_gt          0.2999
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Fe1 Fe -0.33653(8) -0.04717(6) 0.71051(5) 0.0154(2) Uani 1 1 d . . . . .
Fe2 Fe 0.15883(9) 0.42625(6) 0.72201(6) 0.0170(2) Uani 1 1 d . . . . .
N1 N -0.2694(5) -0.1674(4) 0.7203(3) 0.0186(11) Uani 1 1 d . . . . .
N2 N -0.2511(5) -0.0468(4) 0.6140(3) 0.0177(11) Uani 1 1 d . . . . .
N3 N -0.1682(5) -0.2051(3) 0.6885(3) 0.0172(11) Uani 1 1 d . . . . .
N4 N -0.1491(5) -0.0963(3) 0.5984(3) 0.0173(11) Uani 1 1 d . . . . .
N5 N -0.4977(5) -0.1077(4) 0.6381(4) 0.0226(12) Uani 1 1 d . . . . .
N6 N -0.4133(5) -0.0513(4) 0.8080(3) 0.0186(11) Uani 1 1 d . . . . .
N7 N -0.6164(5) -0.1110(4) 0.6595(4) 0.0233(12) Uani 1 1 d . . . . .
N8 N -0.5411(6) -0.0692(4) 0.8077(4) 0.0229(12) Uani 1 1 d . . . . .
N9 N -0.3968(5) 0.0761(4) 0.6996(3) 0.0181(11) Uani 1 1 d . . . . .
N10 N -0.1909(5) 0.0271(4) 0.7825(3) 0.0195(11) Uani 1 1 d . . . . .
N11 N -0.0851(5) 0.0090(4) 0.8290(3) 0.0224(12) Uani 1 1 d . . . . .
C20 C 0.0892(7) 0.1006(5) 0.9166(4) 0.0276(16) Uani 1 1 d . . . . .
H20 H 0.133447 0.050795 0.931833 0.033 Uiso 1 1 calc R U . . .
N13 N 0.0897(5) 0.4758(4) 0.8245(4) 0.0214(12) Uani 1 1 d . . . . .
N14 N -0.0110(6) 0.4512(4) 0.6545(4) 0.0312(15) Uani 1 1 d . . . . .
N15 N -0.0354(5) 0.4977(4) 0.8270(4) 0.0268(14) Uani 1 1 d . . . . .
N16 N -0.1266(6) 0.4628(4) 0.6796(4) 0.0285(14) Uani 1 1 d . . . . .
N17 N 0.2422(5) 0.3842(4) 0.6222(3) 0.0217(12) Uani 1 1 d . . . . .
N18 N 0.2296(5) 0.5518(4) 0.7272(3) 0.0193(11) Uani 1 1 d . . . . .
N19 N 0.3445(5) 0.4259(4) 0.6043(3) 0.0204(12) Uani 1 1 d . . . . .
N20 N 0.3250(5) 0.5738(4) 0.6892(3) 0.0195(11) Uani 1 1 d . . . . .
N21 N 0.0951(5) 0.2942(4) 0.7110(3) 0.0216(12) Uani 1 1 d . . . . .
N22 N 0.3074(6) 0.3771(4) 0.7918(4) 0.0227(12) Uani 1 1 d . . . . .
N23 N 0.4154(5) 0.4136(4) 0.8376(4) 0.0262(13) Uani 1 1 d . . . . .
C43 C 0.5906(6) 0.3541(6) 0.9216(5) 0.0305(17) Uani 1 1 d . . . . .
H43 H 0.636029 0.410068 0.939088 0.037 Uiso 1 1 calc R U . . .
N100 N 0.3342(7) 0.3936(6) 1.0193(5) 0.048(2) Uani 1 1 d . . . . .
N200 N -0.1656(7) 0.1080(6) 1.0196(4) 0.0441(19) Uani 1 1 d . . . . .
C1 C -0.3277(6) -0.2330(5) 0.7434(4) 0.0246(15) Uani 1 1 d . . . . .
H1 H -0.402313 -0.226374 0.767403 0.030 Uiso 1 1 calc R U . . .
C2 C -0.2662(7) -0.3116(5) 0.7280(4) 0.0278(16) Uani 1 1 d . . . . .
H2 H -0.288503 -0.367375 0.739715 0.033 Uiso 1 1 calc R U . . .
C3 C -0.1658(7) -0.2925(4) 0.6923(4) 0.0224(14) Uani 1 1 d . . . . .
H3 H -0.105459 -0.333238 0.673532 0.027 Uiso 1 1 calc R U . . .
C4 C -0.1190(6) -0.0830(4) 0.5296(4) 0.0211(14) Uani 1 1 d . . . . .
H4 H -0.049169 -0.108737 0.506790 0.025 Uiso 1 1 calc R U . . .
C5 C -0.2036(7) -0.0270(5) 0.4972(4) 0.0243(15) Uani 1 1 d . . . . .
H5 H -0.206098 -0.006839 0.448522 0.029 Uiso 1 1 calc R U . . .
C6 C -0.2855(7) -0.0063(5) 0.5518(4) 0.0239(15) Uani 1 1 d . . . . .
H6 H -0.356410 0.031563 0.545919 0.029 Uiso 1 1 calc R U . . .
C7 C -0.5077(7) -0.1570(5) 0.5652(4) 0.0263(15) Uani 1 1 d . . . . .
H7 H -0.438662 -0.166172 0.536330 0.032 Uiso 1 1 calc R U . . .
C8 C -0.6325(8) -0.1930(5) 0.5373(4) 0.0282(16) Uani 1 1 d . . . . .
H8 H -0.665606 -0.230325 0.487720 0.034 Uiso 1 1 calc R U . . .
C9 C -0.6974(8) -0.1617(5) 0.5988(5) 0.0301(17) Uani 1 1 d . . . . .
H9 H -0.786153 -0.174065 0.598252 0.036 Uiso 1 1 calc R U . . .
C10 C -0.5558(8) -0.0852(6) 0.8791(5) 0.0348(18) Uani 1 1 d . . . . .
H10 H -0.635258 -0.099264 0.893693 0.042 Uiso 1 1 calc R U . . .
C11 C -0.4373(8) -0.0777(6) 0.9273(5) 0.0346(18) Uani 1 1 d . . . . .
H11 H -0.418269 -0.084984 0.981174 0.042 Uiso 1 1 calc R U . . .
C12 C -0.3502(7) -0.0574(5) 0.8811(4) 0.0264(15) Uani 1 1 d . . . . .
H12 H -0.259447 -0.048897 0.898504 0.032 Uiso 1 1 calc R U . . .
C13 C -0.5041(7) 0.0956(5) 0.6517(4) 0.0232(14) Uani 1 1 d . . . . .
H13 H -0.561133 0.048236 0.621792 0.028 Uiso 1 1 calc R U . . .
C14 C -0.5345(7) 0.1817(5) 0.6442(4) 0.0246(15) Uani 1 1 d . . . . .
H14 H -0.611603 0.192638 0.610322 0.029 Uiso 1 1 calc R U . . .
C15 C -0.4524(7) 0.2518(5) 0.6863(4) 0.0258(15) Uani 1 1 d . . . . .
H15 H -0.471701 0.311273 0.681435 0.031 Uiso 1 1 calc R U . . .
C16 C -0.3407(7) 0.2334(5) 0.7361(4) 0.0227(14) Uani 1 1 d . . . . .
H16 H -0.282683 0.280118 0.766167 0.027 Uiso 1 1 calc R U . . .
C17 C -0.3162(6) 0.1457(4) 0.7407(4) 0.0181(13) Uani 1 1 d . . . . .
C18 C -0.2038(6) 0.1161(4) 0.7895(4) 0.0159(12) Uani 1 1 d . . . . .
C19 C -0.0957(6) 0.1594(4) 0.8419(4) 0.0188(13) Uani 1 1 d . . . . .
N12 N -0.0267(5) 0.0893(4) 0.8646(3) 0.0215(12) Uani 1 1 d . . . . .
C21 C -0.0439(7) 0.2463(5) 0.8727(4) 0.0238(14) Uani 1 1 d . . . . .
H21 H -0.089373 0.295741 0.857822 0.029 Uiso 1 1 calc R U . . .
C22 C 0.0721(8) 0.2594(5) 0.9241(4) 0.0286(16) Uani 1 1 d . . . . .
H22 H 0.108000 0.317766 0.945148 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1386(7) 0.1834(5) 0.9455(4) 0.0291(16) Uani 1 1 d . . . . .
H23 H 0.219375 0.192014 0.980886 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1580(7) 0.5151(5) 0.8947(4) 0.0272(16) Uani 1 1 d . . . . .
H24 H 0.248884 0.511687 0.909961 0.033 Uiso 1 1 calc R U . . .
C25 C 0.0799(9) 0.5608(7) 0.9416(5) 0.042(2) Uani 1 1 d . . . . .
H25 H 0.105034 0.593905 0.994057 0.050 Uiso 1 1 calc R U . . .
C26 C -0.0424(8) 0.5489(6) 0.8970(5) 0.0374(19) Uani 1 1 d . . . . .
H26 H -0.118665 0.572804 0.913062 0.045 Uiso 1 1 calc R U . . .
C27 C -0.2196(9) 0.4720(6) 0.6167(6) 0.056(3) Uani 1 1 d . . . . .
H27 H -0.308438 0.480473 0.618480 0.067 Uiso 1 1 calc R U . . .
C28 C -0.1650(12) 0.4671(9) 0.5516(6) 0.076(4) Uani 1 1 d . . . . .
H28 H -0.207042 0.471292 0.499388 0.091 Uiso 1 1 calc R U . . .
C29 C -0.0336(11) 0.4547(7) 0.5766(5) 0.055(3) Uani 1 1 d . . . . .
H29 H 0.029908 0.449458 0.543604 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2054(7) 0.3157(5) 0.5610(4) 0.0277(16) Uani 1 1 d . . . . .
H30 H 0.135245 0.274790 0.557383 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2831(8) 0.3127(5) 0.5044(4) 0.0311(17) Uani 1 1 d . . . . .
H31 H 0.277194 0.271469 0.455814 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3711(8) 0.3830(5) 0.5342(4) 0.0287(17) Uani 1 1 d . . . . .
H32 H 0.439298 0.398728 0.509452 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3256(7) 0.6615(4) 0.6878(4) 0.0252(15) Uani 1 1 d . . . . .
H33 H 0.382582 0.692698 0.664578 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2285(7) 0.6979(5) 0.7261(5) 0.0307(18) Uani 1 1 d . . . . .
H34 H 0.206207 0.758443 0.735299 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1708(7) 0.6274(5) 0.7481(4) 0.0259(15) Uani 1 1 d . . . . .
H35 H 0.098825 0.631879 0.774625 0.031 Uiso 1 1 calc R U . . .
C36 C -0.0144(7) 0.2553(5) 0.6649(4) 0.0274(16) Uani 1 1 d . . . . .
H36 H -0.075655 0.292290 0.641104 0.033 Uiso 1 1 calc R U . . .
C37 C -0.0428(7) 0.1656(6) 0.6502(5) 0.0319(18) Uani 1 1 d . . . . .
H37 H -0.120721 0.141378 0.616225 0.038 Uiso 1 1 calc R U . . .
C38 C 0.0440(8) 0.1110(5) 0.6857(5) 0.0313(17) Uani 1 1 d . . . . .
H38 H 0.025869 0.048811 0.677541 0.038 Uiso 1 1 calc R U . . .
C39 C 0.1592(7) 0.1493(4) 0.7340(4) 0.0230(14) Uani 1 1 d . . . . .
H39 H 0.221383 0.113655 0.758731 0.028 Uiso 1 1 calc R U . . .
C40 C 0.1799(6) 0.2415(4) 0.7446(4) 0.0178(13) Uani 1 1 d . . . . .
C41 C 0.2951(6) 0.2889(4) 0.7926(4) 0.0186(13) Uani 1 1 d . . . . .
C42 C 0.4041(6) 0.2667(4) 0.8436(4) 0.0201(13) Uani 1 1 d . . . . .
N24 N 0.4743(5) 0.3460(4) 0.8698(4) 0.0233(13) Uani 1 1 d . . . . .
C44 C 0.4540(7) 0.1902(5) 0.8707(4) 0.0250(15) Uani 1 1 d . . . . .
H44 H 0.407304 0.134593 0.854494 0.030 Uiso 1 1 calc R U . . .
C45 C 0.5707(7) 0.1978(5) 0.9208(4) 0.0287(16) Uani 1 1 d . . . . .
H45 H 0.607240 0.146785 0.938530 0.034 Uiso 1 1 calc R U . . .
C46 C 0.6380(8) 0.2821(6) 0.9465(5) 0.0362(19) Uani 1 1 d . . . . .
H46 H 0.718322 0.286834 0.982192 0.043 Uiso 1 1 calc R U . . .
B1 B -0.0703(7) -0.1501(5) 0.6576(5) 0.0222(16) Uani 1 1 d . . . . .
H1A H -0.011995 -0.190210 0.630312 0.027 Uiso 1 1 calc R U . . .
H1B H -0.017143 -0.109085 0.702614 0.027 Uiso 1 1 calc R U . . .
B2 B -0.6464(8) -0.0570(5) 0.7370(5) 0.0252(17) Uani 1 1 d . . . . .
H2A H -0.731697 -0.077031 0.745513 0.030 Uiso 1 1 calc R U . . .
H2B H -0.650262 0.006676 0.733248 0.030 Uiso 1 1 calc R U . . .
B3 B -0.1478(8) 0.4504(6) 0.7633(6) 0.034(2) Uani 1 1 d . . . . .
H3A H -0.230713 0.475713 0.773789 0.041 Uiso 1 1 calc R U . . .
H3B H -0.151731 0.386257 0.765373 0.041 Uiso 1 1 calc R U . . .
B4 B 0.4231(8) 0.5054(5) 0.6601(5) 0.0221(16) Uani 1 1 d . . . . .
H4A H 0.481178 0.532769 0.631362 0.026 Uiso 1 1 calc R U . . .
H4B H 0.476512 0.485367 0.706045 0.026 Uiso 1 1 calc R U . . .
C47 C 0.4104(7) 0.3766(5) 1.0695(4) 0.0270(15) Uani 1 1 d . . . . .
C48 C 0.5081(8) 0.3567(5) 1.1325(5) 0.0342(18) Uani 1 1 d . . . . .
H48A H 0.588655 0.390014 1.134007 0.041 Uiso 1 1 calc R U . . .
H48B H 0.523125 0.292809 1.122900 0.041 Uiso 1 1 calc R U . . .
H48C H 0.479019 0.373594 1.183522 0.041 Uiso 1 1 calc R U . . .
C49 C -0.0895(7) 0.1475(5) 1.0671(4) 0.0271(16) Uani 1 1 d . . . . .
C50 C 0.0088(9) 0.1977(6) 1.1285(5) 0.037(2) Uani 1 1 d . . . . .
H50A H 0.090532 0.167217 1.129667 0.045 Uiso 1 1 calc R U . . .
H50B H -0.018121 0.202403 1.180237 0.045 Uiso 1 1 calc R U . . .
H50C H 0.020440 0.257324 1.117236 0.045 Uiso 1 1 calc R U . . .


_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 N1 2.002(5) . ?
Fe1 N2 2.040(6) . ?
Fe1 N5 2.029(6) . ?
Fe1 N6 2.014(6) . ?
Fe1 N9 2.026(6) . ?
Fe1 N10 1.997(6) . ?
Fe2 N13 2.062(6) . ?
Fe2 N14 2.036(6) . ?
Fe2 N17 2.082(6) . ?
Fe2 N18 2.038(6) . ?
Fe2 N21 2.090(6) . ?
Fe2 N22 2.041(6) . ?
N1 C1 1.331(9) . ?
N1 N3 1.368(7) . ?
N2 C6 1.340(8) . ?
N2 N4 1.356(7) . ?
N3 C3 1.352(8) . ?
N3 B1 1.551(9) . ?
N4 C4 1.340(9) . ?
N4 B1 1.565(10) . ?
N5 C7 1.338(9) . ?
N5 N7 1.368(8) . ?
N6 C12 1.344(9) . ?
N6 N8 1.369(8) . ?
N7 C9 1.348(9) . ?
N7 B2 1.531(10) . ?
N8 C10 1.344(10) . ?
N8 B2 1.542(10) . ?
N9 C13 1.350(8) . ?
N9 C17 1.364(8) . ?
N10 N11 1.318(8) . ?
N10 C18 1.355(8) . ?
N11 N12 1.360(8) . ?
C20 C23 1.340(11) . ?
C20 N12 1.373(8) . ?
C20 H20 0.9500 . ?
N13 C24 1.335(9) . ?
N13 N15 1.367(8) . ?
N14 C29 1.344(10) . ?
N14 N16 1.365(9) . ?
N15 C26 1.336(10) . ?
N15 B3 1.543(10) . ?
N16 C27 1.361(10) . ?
N16 B3 1.555(12) . ?
N17 C30 1.350(9) . ?
N17 N19 1.358(8) . ?
N18 C35 1.338(9) . ?
N18 N20 1.367(8) . ?
N19 C32 1.353(9) . ?
N19 B4 1.542(9) . ?
N20 C33 1.346(9) . ?
N20 B4 1.558(9) . ?
N21 C40 1.337(9) . ?
N21 C36 1.347(8) . ?
N22 N23 1.321(8) . ?
N22 C41 1.358(8) . ?
N23 N24 1.367(8) . ?
C43 C46 1.325(12) . ?
C43 N24 1.375(9) . ?
C43 H43 0.9500 . ?
N100 C47 1.145(10) . ?
N200 C49 1.125(10) . ?
C1 C2 1.376(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(10) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.361(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.390(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(11) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.365(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.381(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.455(9) . ?
C18 C19 1.402(9) . ?
C19 N12 1.378(8) . ?
C19 C21 1.407(9) . ?
C21 C22 1.369(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.435(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.367(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.349(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(14) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.382(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(12) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.383(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.372(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.403(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.449(9) . ?
C41 C42 1.404(9) . ?
C42 N24 1.376(8) . ?
C42 C44 1.412(10) . ?
C44 C45 1.365(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.426(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
B1 H1A 0.9900 . ?
B1 H1B 0.9900 . ?
B2 H2A 0.9900 . ?
B2 H2B 0.9900 . ?
B3 H3A 0.9900 . ?
B3 H3B 0.9900 . ?
B4 H4A 0.9900 . ?
B4 H4B 0.9900 . ?
C47 C48 1.442(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.449(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

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 Fe1 N2 90.4(2) . . ?
N1 Fe1 N5 88.7(2) . . ?
N1 Fe1 N6 87.0(2) . . ?
N1 Fe1 N9 177.5(2) . . ?
N10 Fe1 N1 98.7(2) . . ?
N5 Fe1 N2 89.9(2) . . ?
N6 Fe1 N2 177.0(2) . . ?
N9 Fe1 N2 87.7(2) . . ?
N10 Fe1 N2 91.7(2) . . ?
N6 Fe1 N5 91.6(2) . . ?
N9 Fe1 N5 93.0(2) . . ?
N10 Fe1 N5 172.4(2) . . ?
N6 Fe1 N9 94.8(2) . . ?
N10 Fe1 N6 87.1(2) . . ?
N10 Fe1 N9 79.7(2) . . ?
N14 Fe2 N13 90.6(2) . . ?
N13 Fe2 N17 175.0(2) . . ?
N18 Fe2 N13 87.0(2) . . ?
N13 Fe2 N21 97.0(2) . . ?
N22 Fe2 N13 87.5(2) . . ?
N14 Fe2 N17 92.3(2) . . ?
N14 Fe2 N18 91.3(2) . . ?
N14 Fe2 N21 89.9(2) . . ?
N14 Fe2 N22 167.5(3) . . ?
N18 Fe2 N17 88.9(2) . . ?
N17 Fe2 N21 87.1(2) . . ?
N22 Fe2 N17 90.6(2) . . ?
N18 Fe2 N21 175.9(2) . . ?
N18 Fe2 N22 101.0(2) . . ?
N22 Fe2 N21 78.1(2) . . ?
C1 N1 N3 105.5(5) . . ?
C1 N1 Fe1 127.3(5) . . ?
N3 N1 Fe1 125.9(4) . . ?
C6 N2 N4 106.1(6) . . ?
C6 N2 Fe1 129.6(5) . . ?
N4 N2 Fe1 124.1(4) . . ?
C3 N3 N1 110.1(6) . . ?
C3 N3 B1 127.5(6) . . ?
N1 N3 B1 122.4(5) . . ?
C4 N4 N2 109.2(5) . . ?
C4 N4 B1 126.2(6) . . ?
N2 N4 B1 124.1(5) . . ?
C7 N5 N7 107.3(6) . . ?
C7 N5 Fe1 128.0(5) . . ?
N7 N5 Fe1 124.5(5) . . ?
C12 N6 N8 106.1(6) . . ?
C12 N6 Fe1 127.5(5) . . ?
N8 N6 Fe1 124.9(4) . . ?
C9 N7 N5 107.9(6) . . ?
C9 N7 B2 129.0(6) . . ?
N5 N7 B2 122.9(5) . . ?
C10 N8 N6 109.7(6) . . ?
C10 N8 B2 128.6(6) . . ?
N6 N8 B2 121.2(6) . . ?
C13 N9 C17 117.0(6) . . ?
C13 N9 Fe1 126.4(5) . . ?
C17 N9 Fe1 116.5(4) . . ?
N11 N10 C18 111.1(5) . . ?
N11 N10 Fe1 133.9(4) . . ?
C18 N10 Fe1 114.9(4) . . ?
N10 N11 N12 105.4(5) . . ?
C23 C20 N12 118.5(7) . . ?
C23 C20 H20 120.8 . . ?
N12 C20 H20 120.8 . . ?
C24 N13 N15 105.5(6) . . ?
C24 N13 Fe2 127.4(5) . . ?
N15 N13 Fe2 124.6(5) . . ?
C29 N14 N16 106.6(7) . . ?
C29 N14 Fe2 127.5(7) . . ?
N16 N14 Fe2 125.8(5) . . ?
C26 N15 N13 109.9(6) . . ?
C26 N15 B3 127.8(7) . . ?
N13 N15 B3 121.0(6) . . ?
C27 N16 N14 109.0(7) . . ?
C27 N16 B3 126.8(8) . . ?
N14 N16 B3 123.5(6) . . ?
C30 N17 N19 105.9(6) . . ?
C30 N17 Fe2 129.2(5) . . ?
N19 N17 Fe2 124.9(4) . . ?
C35 N18 N20 105.8(6) . . ?
C35 N18 Fe2 126.3(5) . . ?
N20 N18 Fe2 125.5(4) . . ?
C32 N19 N17 109.6(6) . . ?
C32 N19 B4 126.2(6) . . ?
N17 N19 B4 124.0(6) . . ?
C33 N20 N18 110.2(6) . . ?
C33 N20 B4 127.4(6) . . ?
N18 N20 B4 122.2(5) . . ?
C40 N21 C36 117.4(6) . . ?
C40 N21 Fe2 115.8(4) . . ?
C36 N21 Fe2 126.1(5) . . ?
N23 N22 C41 111.9(6) . . ?
N23 N22 Fe2 133.1(5) . . ?
C41 N22 Fe2 115.0(4) . . ?
N22 N23 N24 105.1(5) . . ?
C46 C43 N24 118.5(7) . . ?
C46 C43 H43 120.7 . . ?
N24 C43 H43 120.7 . . ?
N1 C1 C2 111.4(6) . . ?
N1 C1 H1 124.3 . . ?
C2 C1 H1 124.3 . . ?
C3 C2 C1 105.4(6) . . ?
C3 C2 H2 127.3 . . ?
C1 C2 H2 127.3 . . ?
N3 C3 C2 107.6(6) . . ?
N3 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
N4 C4 C5 109.7(6) . . ?
N4 C4 H4 125.1 . . ?
C5 C4 H4 125.1 . . ?
C4 C5 C6 104.1(6) . . ?
C4 C5 H5 127.9 . . ?
C6 C5 H5 127.9 . . ?
N2 C6 C5 110.8(6) . . ?
N2 C6 H6 124.6 . . ?
C5 C6 H6 124.6 . . ?
N5 C7 C8 110.9(7) . . ?
N5 C7 H7 124.6 . . ?
C8 C7 H7 124.6 . . ?
C9 C8 C7 103.7(6) . . ?
C9 C8 H8 128.1 . . ?
C7 C8 H8 128.1 . . ?
N7 C9 C8 110.2(7) . . ?
N7 C9 H9 124.9 . . ?
C8 C9 H9 124.9 . . ?
N8 C10 C11 108.6(7) . . ?
N8 C10 H10 125.7 . . ?
C11 C10 H10 125.7 . . ?
C10 C11 C12 105.6(7) . . ?
C10 C11 H11 127.2 . . ?
C12 C11 H11 127.2 . . ?
N6 C12 C11 110.1(7) . . ?
N6 C12 H12 125.0 . . ?
C11 C12 H12 125.0 . . ?
N9 C13 C14 122.8(6) . . ?
N9 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 118.6(7) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 118.6(6) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N9 C17 C16 123.2(6) . . ?
N9 C17 C18 111.8(6) . . ?
C16 C17 C18 125.0(6) . . ?
N10 C18 C19 108.5(5) . . ?
N10 C18 C17 117.0(6) . . ?
C19 C18 C17 134.4(6) . . ?
N12 C19 C18 102.4(6) . . ?
N12 C19 C21 118.4(6) . . ?
C18 C19 C21 139.2(6) . . ?
N11 N12 C20 124.5(6) . . ?
N11 N12 C19 112.6(5) . . ?
C20 N12 C19 123.0(6) . . ?
C22 C21 C19 119.9(7) . . ?
C22 C21 H21 120.1 . . ?
C19 C21 H21 120.1 . . ?
C21 C22 C23 118.8(7) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C20 C23 C22 121.4(7) . . ?
C20 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
N13 C24 C25 111.0(7) . . ?
N13 C24 H24 124.5 . . ?
C25 C24 H24 124.5 . . ?
C24 C25 C26 105.5(8) . . ?
C24 C25 H25 127.3 . . ?
C26 C25 H25 127.3 . . ?
N15 C26 C25 108.0(7) . . ?
N15 C26 H26 126.0 . . ?
C25 C26 H26 126.0 . . ?
C28 C27 N16 108.9(9) . . ?
C28 C27 H27 125.5 . . ?
N16 C27 H27 125.5 . . ?
C27 C28 C29 105.8(8) . . ?
C27 C28 H28 127.1 . . ?
C29 C28 H28 127.1 . . ?
N14 C29 C28 109.7(10) . . ?
N14 C29 H29 125.2 . . ?
C28 C29 H29 125.2 . . ?
N17 C30 C31 111.1(7) . . ?
N17 C30 H30 124.4 . . ?
C31 C30 H30 124.4 . . ?
C32 C31 C30 104.5(6) . . ?
C32 C31 H31 127.7 . . ?
C30 C31 H31 127.7 . . ?
N19 C32 C31 108.9(7) . . ?
N19 C32 H32 125.6 . . ?
C31 C32 H32 125.6 . . ?
N20 C33 C34 107.8(7) . . ?
N20 C33 H33 126.1 . . ?
C34 C33 H33 126.1 . . ?
C33 C34 C35 105.2(6) . . ?
C33 C34 H34 127.4 . . ?
C35 C34 H34 127.4 . . ?
N18 C35 C34 111.0(7) . . ?
N18 C35 H35 124.5 . . ?
C34 C35 H35 124.5 . . ?
N21 C36 C37 123.9(7) . . ?
N21 C36 H36 118.0 . . ?
C37 C36 H36 118.0 . . ?
C36 C37 C38 118.8(7) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C39 118.8(7) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C40 C39 C38 118.1(7) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
N21 C40 C39 123.0(6) . . ?
N21 C40 C41 113.6(6) . . ?
C39 C40 C41 123.5(6) . . ?
N22 C41 C42 107.4(6) . . ?
N22 C41 C40 117.0(6) . . ?
C42 C41 C40 135.6(6) . . ?
N24 C42 C41 103.6(6) . . ?
N24 C42 C44 118.5(6) . . ?
C41 C42 C44 137.9(6) . . ?
N23 N24 C43 125.1(6) . . ?
N23 N24 C42 112.0(5) . . ?
C43 N24 C42 122.9(7) . . ?
C45 C44 C42 118.6(7) . . ?
C45 C44 H44 120.7 . . ?
C42 C44 H44 120.7 . . ?
C44 C45 C46 120.1(7) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C43 C46 C45 121.3(7) . . ?
C43 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
N3 B1 N4 107.8(5) . . ?
N3 B1 H1A 110.2 . . ?
N4 B1 H1A 110.2 . . ?
N3 B1 H1B 110.2 . . ?
N4 B1 H1B 110.2 . . ?
H1A B1 H1B 108.5 . . ?
N7 B2 N8 110.1(6) . . ?
N7 B2 H2A 109.6 . . ?
N8 B2 H2A 109.6 . . ?
N7 B2 H2B 109.6 . . ?
N8 B2 H2B 109.6 . . ?
H2A B2 H2B 108.2 . . ?
N15 B3 N16 109.4(6) . . ?
N15 B3 H3A 109.8 . . ?
N16 B3 H3A 109.8 . . ?
N15 B3 H3B 109.8 . . ?
N16 B3 H3B 109.8 . . ?
H3A B3 H3B 108.2 . . ?
N19 B4 N20 107.4(5) . . ?
N19 B4 H4A 110.2 . . ?
N20 B4 H4A 110.2 . . ?
N19 B4 H4B 110.2 . . ?
N20 B4 H4B 110.2 . . ?
H4A B4 H4B 108.5 . . ?
N100 C47 C48 178.9(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N200 C49 C50 179.5(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         4.696
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.186



