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

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

data_agrmor01_1a_auto
_database_code_depnum_ccdc_archive 'CCDC 2343602'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O Se2'
_chemical_formula_sum            'C23 H26 Fe N6 O Se2'
_chemical_formula_weight         616.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.7881(4)
_cell_length_b                   14.4060(5)
_cell_length_c                   9.8793(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.194(4)
_cell_angle_gamma                90
_cell_volume                     1237.96(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2912
_cell_measurement_temperature    119.90(14)
_cell_measurement_theta_max      23.8360
_cell_measurement_theta_min      3.2230
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    3.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11745
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.461
_diffrn_reflns_theta_min         2.828
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.90(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00   4.00   1.00   15.00    --  -22.55 -77.00 120.00   44
  2  ω    -41.00   1.00   1.00   15.00    --  -22.55 -77.00-180.00   42
  3  ω   -101.00 -59.00   1.00   15.00    --  -22.55 178.00  60.00   42
  4  ω    -66.00  -6.00   1.00   15.00    --  -22.55  19.00   0.00   60
  5  ω    -48.00  94.00   1.00   15.00    --   23.49   0.00  30.00  142
  6  ω     -4.00  40.00   1.00   15.00    --   23.49  77.00  60.00   44
  7  ω    -24.00  35.00   1.00   15.00    --   23.49 -57.00  60.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0674727000
_diffrn_orient_matrix_UB_12      -0.0133498000
_diffrn_orient_matrix_UB_13      0.0439564000
_diffrn_orient_matrix_UB_21      -0.0447972000
_diffrn_orient_matrix_UB_22      -0.0285108000
_diffrn_orient_matrix_UB_23      0.0375049000
_diffrn_orient_matrix_UB_31      0.0100290000
_diffrn_orient_matrix_UB_32      -0.0378626000
_diffrn_orient_matrix_UB_33      -0.0437567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.852
_reflns_number_gt                4831
_reflns_number_total             6663
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 1581 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6663
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N005(H005), C00H(H00H), C00N(H00N), C00T(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00F(H00C,H00E), C00Q(H00F,H00G), C00U(H00K,H00Q), C00W(H00R,
 H00U)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00O(H00O),
 C00P(H00P), C00S(H00S), C00V(H00V)
2.d Idealised Me refined as rotating group:
 C00X(H00W,H00X,H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.77075(10) 0.42449(6) 0.72940(8) 0.0367(2) Uani 1 1 d . . . . .
Se02 Se 0.31193(11) 0.18660(5) 0.24780(9) 0.0413(2) Uani 1 1 d . . . . .
Fe03 Fe 0.43755(12) 0.51896(7) 0.31142(10) 0.0246(2) Uani 1 1 d . . . . .
O004 O 0.8825(7) 0.4300(5) 0.1499(7) 0.0568(18) Uani 1 1 d . . . . .
N005 N 0.6218(7) 0.5388(4) 0.2089(6) 0.0227(13) Uani 1 1 d . . . . .
H005 H 0.714427 0.506410 0.257581 0.027 Uiso 1 1 calc R . . . .
N006 N 0.3318(8) 0.5372(4) 0.1211(6) 0.0272(14) Uani 1 1 d . . . . .
N007 N 0.4712(7) 0.6448(4) 0.3612(6) 0.0269(14) Uani 1 1 d . . . . .
N008 N 0.2549(8) 0.5391(5) 0.4011(6) 0.0346(17) Uani 1 1 d . . . . .
N009 N 0.5663(7) 0.4845(4) 0.4817(7) 0.0268(14) Uani 1 1 d . . . . .
N00A N 0.3946(8) 0.3861(5) 0.2820(7) 0.0325(16) Uani 1 1 d . . . . .
C00B C 0.6434(9) 0.4616(5) 0.5787(8) 0.0255(17) Uani 1 1 d . . . . .
C00C C 0.8123(9) 0.6676(5) 0.1745(8) 0.0297(18) Uani 1 1 d . . . . .
H00A H 0.827320 0.643840 0.083239 0.036 Uiso 1 1 calc R . . . .
H00B H 0.890760 0.638715 0.243613 0.036 Uiso 1 1 calc R . . . .
C00D C 0.1071(12) 0.5480(5) -0.0471(9) 0.037(2) Uani 1 1 d . . . . .
H00D H -0.001219 0.554681 -0.068122 0.044 Uiso 1 1 calc R . . . .
C00E C 0.2450(9) 0.6280(6) 0.4489(8) 0.0321(19) Uani 1 1 d . . . . .
C00F C 0.6230(9) 0.3990(5) 0.0587(8) 0.0291(18) Uani 1 1 d . . . . .
H00C H 0.561920 0.364335 0.118733 0.035 Uiso 1 1 calc R . . . .
H00E H 0.590815 0.377247 -0.036181 0.035 Uiso 1 1 calc R . . . .
C00G C 0.4178(9) 0.5224(5) 0.0215(8) 0.0273(16) Uani 1 1 d . . . . .
C00H C 0.6204(8) 0.6820(6) 0.3408(7) 0.0246(16) Uani 1 1 d . . . . .
H00H H 0.699001 0.655503 0.413724 0.030 Uiso 1 1 calc R . . . .
C00I C 0.1979(11) 0.5360(5) -0.1483(9) 0.042(2) Uani 1 1 d . . . . .
H00I H 0.152436 0.536426 -0.241544 0.050 Uiso 1 1 calc R . . . .
C00J C 0.1397(10) 0.4807(7) 0.4119(9) 0.041(2) Uani 1 1 d . . . . .
H00J H 0.143613 0.420009 0.374856 0.049 Uiso 1 1 calc R . . . .
C00K C 0.7910(11) 0.3756(6) 0.0996(9) 0.039(2) Uani 1 1 d . . . . .
C00L C 0.3555(10) 0.5232(6) -0.1152(8) 0.037(2) Uani 1 1 d . . . . .
H00L H 0.418841 0.515188 -0.184661 0.044 Uiso 1 1 calc R . . . .
C00M C 0.1793(10) 0.5499(5) 0.0855(9) 0.0317(19) Uani 1 1 d . . . . .
H00M H 0.118584 0.560679 0.156136 0.038 Uiso 1 1 calc R . . . .
C00N C 0.6509(9) 0.6422(5) 0.2043(7) 0.0234(16) Uani 1 1 d . . . . .
H00N H 0.574257 0.669545 0.130552 0.028 Uiso 1 1 calc R . . . .
C00O C 0.3735(10) 0.6836(6) 0.4276(8) 0.0365(19) Uani 1 1 d . . . . .
H00O H 0.386025 0.745438 0.460526 0.044 Uiso 1 1 calc R . . . .
C00P C 0.0132(11) 0.5054(8) 0.4757(10) 0.054(3) Uani 1 1 d . . . . .
H00P H -0.066556 0.462028 0.483538 0.064 Uiso 1 1 calc R . . . .
C00Q C 0.8307(10) 0.7735(6) 0.1784(9) 0.039(2) Uani 1 1 d . . . . .
H00F H 0.936340 0.789946 0.163393 0.047 Uiso 1 1 calc R . . . .
H00G H 0.758065 0.801473 0.103757 0.047 Uiso 1 1 calc R . . . .
C00R C 0.3610(10) 0.3090(6) 0.2671(8) 0.036(2) Uani 1 1 d . . . . .
C00S C 0.0072(11) 0.5941(8) 0.5270(10) 0.053(3) Uani 1 1 d . . . . .
H00S H -0.077340 0.612333 0.571002 0.064 Uiso 1 1 calc R . . . .
C00T C 0.5847(9) 0.5027(5) 0.0664(8) 0.0283(17) Uani 1 1 d . . . . .
H00T H 0.646684 0.537895 0.006080 0.034 Uiso 1 1 calc R . . . .
C00U C 0.8004(10) 0.8123(5) 0.3132(9) 0.037(2) Uani 1 1 d . . . . .
H00K H 0.811393 0.880717 0.311991 0.045 Uiso 1 1 calc R . . . .
H00Q H 0.877766 0.787673 0.387121 0.045 Uiso 1 1 calc R . . . .
C00V C 0.1236(10) 0.6565(7) 0.5147(9) 0.051(3) Uani 1 1 d . . . . .
H00V H 0.120740 0.717598 0.550467 0.061 Uiso 1 1 calc R . . . .
C00W C 0.6404(10) 0.7876(5) 0.3428(8) 0.0335(19) Uani 1 1 d . . . . .
H00R H 0.562316 0.816153 0.273145 0.040 Uiso 1 1 calc R . . . .
H00U H 0.625385 0.812136 0.433575 0.040 Uiso 1 1 calc R . . . .
C00X C 0.8325(13) 0.2782(7) 0.0723(12) 0.068(3) Uani 1 1 d . . . . .
H00W H 0.815837 0.266886 -0.026494 0.102 Uiso 1 1 calc GR . . . .
H00X H 0.768090 0.235900 0.117224 0.102 Uiso 1 1 calc GR . . . .
H00Y H 0.940876 0.267611 0.108182 0.102 Uiso 1 1 calc GR . . . .


_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
Se01 C00B 1.811(8) . ?
Se02 C00R 1.819(9) . ?
Fe03 N005 2.048(6) . ?
Fe03 N006 1.993(6) . ?
Fe03 N007 1.890(6) . ?
Fe03 N008 1.963(7) . ?
Fe03 N009 1.953(7) . ?
Fe03 N00A 1.964(7) . ?
O004 C00K 1.181(10) . ?
N005 H005 1.0000 . ?
N005 C00N 1.513(8) . ?
N005 C00T 1.493(9) . ?
N006 C00G 1.340(10) . ?
N006 C00M 1.348(10) . ?
N007 C00H 1.457(9) . ?
N007 C00O 1.280(10) . ?
N008 C00E 1.372(10) . ?
N008 C00J 1.332(11) . ?
N009 C00B 1.141(9) . ?
N00A C00R 1.153(9) . ?
C00C H00A 0.9900 . ?
C00C H00B 0.9900 . ?
C00C C00N 1.534(10) . ?
C00C C00Q 1.534(10) . ?
C00D H00D 0.9500 . ?
C00D C00I 1.377(13) . ?
C00D C00M 1.372(11) . ?
C00E C00O 1.425(12) . ?
C00E C00V 1.388(11) . ?
C00F H00C 0.9900 . ?
C00F H00E 0.9900 . ?
C00F C00K 1.512(12) . ?
C00F C00T 1.537(10) . ?
C00G C00L 1.383(10) . ?
C00G C00T 1.498(10) . ?
C00H H00H 1.0000 . ?
C00H C00N 1.524(10) . ?
C00H C00W 1.531(11) . ?
C00I H00I 0.9500 . ?
C00I C00L 1.389(12) . ?
C00J H00J 0.9500 . ?
C00J C00P 1.400(12) . ?
C00K C00X 1.483(12) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 1.0000 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00S 1.379(14) . ?
C00Q H00F 0.9900 . ?
C00Q H00G 0.9900 . ?
C00Q C00U 1.502(11) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.380(14) . ?
C00T H00T 1.0000 . ?
C00U H00K 0.9900 . ?
C00U H00Q 0.9900 . ?
C00U C00W 1.519(11) . ?
C00V H00V 0.9500 . ?
C00W H00R 0.9900 . ?
C00W H00U 0.9900 . ?
C00X H00W 0.9800 . ?
C00X H00X 0.9800 . ?
C00X H00Y 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
N006 Fe03 N005 79.1(3) . . ?
N007 Fe03 N005 83.7(2) . . ?
N007 Fe03 N006 98.8(3) . . ?
N007 Fe03 N008 81.3(3) . . ?
N007 Fe03 N009 88.2(2) . . ?
N007 Fe03 N00A 172.9(3) . . ?
N008 Fe03 N005 163.3(2) . . ?
N008 Fe03 N006 96.0(3) . . ?
N008 Fe03 N00A 93.3(3) . . ?
N009 Fe03 N005 93.4(3) . . ?
N009 Fe03 N006 169.0(3) . . ?
N009 Fe03 N008 93.4(3) . . ?
N009 Fe03 N00A 87.5(3) . . ?
N00A Fe03 N005 102.2(3) . . ?
N00A Fe03 N006 86.3(3) . . ?
Fe03 N005 H005 110.1 . . ?
C00N N005 Fe03 107.5(4) . . ?
C00N N005 H005 110.1 . . ?
C00T N005 Fe03 109.7(4) . . ?
C00T N005 H005 110.1 . . ?
C00T N005 C00N 109.2(5) . . ?
C00G N006 Fe03 115.8(5) . . ?
C00G N006 C00M 118.3(7) . . ?
C00M N006 Fe03 125.2(6) . . ?
C00H N007 Fe03 115.3(5) . . ?
C00O N007 Fe03 117.4(6) . . ?
C00O N007 C00H 126.4(7) . . ?
C00E N008 Fe03 112.9(6) . . ?
C00J N008 Fe03 128.5(6) . . ?
C00J N008 C00E 118.4(8) . . ?
C00B N009 Fe03 177.4(6) . . ?
C00R N00A Fe03 176.0(7) . . ?
N009 C00B Se01 178.1(7) . . ?
H00A C00C H00B 108.3 . . ?
C00N C00C H00A 109.8 . . ?
C00N C00C H00B 109.8 . . ?
C00N C00C C00Q 109.2(6) . . ?
C00Q C00C H00A 109.8 . . ?
C00Q C00C H00B 109.8 . . ?
C00I C00D H00D 121.3 . . ?
C00M C00D H00D 121.3 . . ?
C00M C00D C00I 117.3(9) . . ?
N008 C00E C00O 112.5(7) . . ?
N008 C00E C00V 121.9(9) . . ?
C00V C00E C00O 125.6(8) . . ?
H00C C00F H00E 107.6 . . ?
C00K C00F H00C 108.6 . . ?
C00K C00F H00E 108.6 . . ?
C00K C00F C00T 114.6(6) . . ?
C00T C00F H00C 108.6 . . ?
C00T C00F H00E 108.6 . . ?
N006 C00G C00L 122.0(7) . . ?
N006 C00G C00T 116.4(7) . . ?
C00L C00G C00T 121.7(7) . . ?
N007 C00H H00H 107.6 . . ?
N007 C00H C00N 105.0(6) . . ?
N007 C00H C00W 117.9(7) . . ?
C00N C00H H00H 107.6 . . ?
C00N C00H C00W 110.6(6) . . ?
C00W C00H H00H 107.6 . . ?
C00D C00I H00I 119.8 . . ?
C00D C00I C00L 120.5(8) . . ?
C00L C00I H00I 119.8 . . ?
N008 C00J H00J 118.8 . . ?
N008 C00J C00P 122.4(9) . . ?
C00P C00J H00J 118.8 . . ?
O004 C00K C00F 123.0(8) . . ?
O004 C00K C00X 122.3(9) . . ?
C00X C00K C00F 114.7(8) . . ?
C00G C00L C00I 118.3(8) . . ?
C00G C00L H00L 120.9 . . ?
C00I C00L H00L 120.9 . . ?
N006 C00M C00D 123.6(9) . . ?
N006 C00M H00M 118.2 . . ?
C00D C00M H00M 118.2 . . ?
N005 C00N C00C 113.9(6) . . ?
N005 C00N C00H 107.0(6) . . ?
N005 C00N H00N 108.1 . . ?
C00C C00N H00N 108.1 . . ?
C00H C00N C00C 111.4(6) . . ?
C00H C00N H00N 108.1 . . ?
N007 C00O C00E 115.8(8) . . ?
N007 C00O H00O 122.1 . . ?
C00E C00O H00O 122.1 . . ?
C00J C00P H00P 120.8 . . ?
C00S C00P C00J 118.4(9) . . ?
C00S C00P H00P 120.8 . . ?
C00C C00Q H00F 109.4 . . ?
C00C C00Q H00G 109.4 . . ?
H00F C00Q H00G 108.0 . . ?
C00U C00Q C00C 111.2(7) . . ?
C00U C00Q H00F 109.4 . . ?
C00U C00Q H00G 109.4 . . ?
N00A C00R Se02 178.4(8) . . ?
C00P C00S H00S 119.9 . . ?
C00P C00S C00V 120.3(9) . . ?
C00V C00S H00S 119.9 . . ?
N005 C00T C00F 111.4(6) . . ?
N005 C00T C00G 106.6(6) . . ?
N005 C00T H00T 108.8 . . ?
C00F C00T H00T 108.8 . . ?
C00G C00T C00F 112.4(6) . . ?
C00G C00T H00T 108.8 . . ?
C00Q C00U H00K 109.3 . . ?
C00Q C00U H00Q 109.3 . . ?
C00Q C00U C00W 111.6(7) . . ?
H00K C00U H00Q 108.0 . . ?
C00W C00U H00K 109.3 . . ?
C00W C00U H00Q 109.3 . . ?
C00E C00V H00V 120.8 . . ?
C00S C00V C00E 118.5(10) . . ?
C00S C00V H00V 120.8 . . ?
C00H C00W H00R 109.7 . . ?
C00H C00W H00U 109.7 . . ?
C00U C00W C00H 109.8(6) . . ?
C00U C00W H00R 109.7 . . ?
C00U C00W H00U 109.7 . . ?
H00R C00W H00U 108.2 . . ?
C00K C00X H00W 109.5 . . ?
C00K C00X H00X 109.5 . . ?
C00K C00X H00Y 109.5 . . ?
H00W C00X H00X 109.5 . . ?
H00W C00X H00Y 109.5 . . ?
H00X C00X H00Y 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.174
_oxdiff_exptl_absorpt_empirical_full_min 0.867
####################################################################### 
# 
# 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_agrmor01_1a_vt_1_160_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343603'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O Se2'
_chemical_formula_sum            'C23 H26 Fe N6 O Se2'
_chemical_formula_weight         616.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8057(4)
_cell_length_b                   14.4435(5)
_cell_length_c                   9.8922(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.118(5)
_cell_angle_gamma                90
_cell_volume                     1245.53(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1623
_cell_measurement_temperature    159.90(14)
_cell_measurement_theta_max      19.0970
_cell_measurement_theta_min      3.2190
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.552
_exptl_absorpt_coefficient_mu    3.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.815
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5620
_diffrn_reflns_point_group_measured_fraction_full 0.709
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_theta_full        24.460
_diffrn_reflns_theta_max         24.460
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.90(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.815
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  24.00   1.00    5.00    --   -7.73 -77.00   0.00   44
  2  ω    -17.00  71.00   1.00    5.00    --    8.59  38.00 -60.00   88
  3  ω      0.00  44.00   1.00    5.00    --    8.59 -99.00   0.00   44
  4  ω    -64.00  36.00   1.00    5.00    --    8.59 -38.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0662859000
_diffrn_orient_matrix_UB_12      -0.0135807000
_diffrn_orient_matrix_UB_13      -0.0449237000
_diffrn_orient_matrix_UB_21      0.0460889000
_diffrn_orient_matrix_UB_22      -0.0279545000
_diffrn_orient_matrix_UB_23      -0.0369176000
_diffrn_orient_matrix_UB_31      -0.0102995000
_diffrn_orient_matrix_UB_32      -0.0380175000
_diffrn_orient_matrix_UB_33      0.0431598000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    0.593
_reflns_Friedel_fraction_max     0.593
_reflns_number_gt                2334
_reflns_number_total             2934
_reflns_odcompleteness_completeness 81.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.41
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 758 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N004(H004), C00D(H00D), C00H(H00H), C00O(H00O)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00F(H00C,H00F), C00R(H00G,H00J), C00U(H00L,H00R), C00W(H00U,
 H00V)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T)
2.d Idealised Me refined as rotating group:
 C00X(H00W,H00X,H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.77062(17) 0.42492(9) 0.72890(14) 0.0491(5) Uani 1 1 d . . . . .
Se02 Se 0.31142(19) 0.18799(9) 0.24799(14) 0.0545(5) Uani 1 1 d . . . . .
Fe03 Fe 0.4377(2) 0.51954(12) 0.31194(17) 0.0326(5) Uani 1 1 d . . . . .
N004 N 0.6226(11) 0.5394(6) 0.2092(9) 0.028(3) Uani 1 1 d . . . . .
H004 H 0.715134 0.506617 0.256552 0.033 Uiso 1 1 calc R . . . .
N005 N 0.3328(13) 0.5381(6) 0.1218(10) 0.031(3) Uani 1 1 d . . . . .
O006 O 0.8815(12) 0.4296(8) 0.1511(12) 0.077(3) Uani 1 1 d . . . . .
N007 N 0.2560(14) 0.5400(9) 0.3988(11) 0.045(3) Uani 1 1 d . . . . .
N008 N 0.4707(12) 0.6448(7) 0.3586(10) 0.036(3) Uani 1 1 d . . . . .
N009 N 0.3944(13) 0.3865(8) 0.2834(10) 0.043(3) Uani 1 1 d . . . . .
N00A N 0.5666(12) 0.4847(6) 0.4823(12) 0.036(3) Uani 1 1 d . . . . .
C00B C 0.4167(14) 0.5242(8) 0.0201(13) 0.029(3) Uani 1 1 d . . . . .
C00C C 0.8130(14) 0.6685(8) 0.1740(12) 0.035(3) Uani 1 1 d . . . . .
H00A H 0.890339 0.639454 0.243499 0.043 Uiso 1 1 calc R . . . .
H00B H 0.829089 0.644915 0.083135 0.043 Uiso 1 1 calc R . . . .
C00D C 0.6197(14) 0.6833(9) 0.3388(12) 0.033(3) Uani 1 1 d . . . . .
H00D H 0.697677 0.656668 0.411779 0.040 Uiso 1 1 calc R . . . .
C00E C 0.1121(19) 0.5479(8) -0.0481(15) 0.047(4) Uani 1 1 d . . . . .
H00E H 0.003934 0.553876 -0.069394 0.056 Uiso 1 1 calc R . . . .
C00F C 0.6248(15) 0.4000(8) 0.0608(13) 0.036(3) Uani 1 1 d . . . . .
H00C H 0.564373 0.365742 0.121585 0.043 Uiso 1 1 calc R . . . .
H00F H 0.591587 0.377760 -0.033439 0.043 Uiso 1 1 calc R . . . .
C00G C 0.2443(17) 0.6275(12) 0.4480(13) 0.048(4) Uani 1 1 d . . . . .
C00H C 0.6530(14) 0.6433(7) 0.2018(12) 0.031(3) Uani 1 1 d . . . . .
H00H H 0.577218 0.670128 0.127324 0.037 Uiso 1 1 calc R . . . .
C00I C 0.1393(19) 0.4818(10) 0.4159(14) 0.056(5) Uani 1 1 d . . . . .
H00I H 0.143431 0.420198 0.383130 0.067 Uiso 1 1 calc R . . . .
C00J C 0.6456(16) 0.4627(8) 0.5802(15) 0.033(3) Uani 1 1 d . . . . .
C00K C 0.1818(18) 0.5513(8) 0.0835(14) 0.040(4) Uani 1 1 d . . . . .
H00K H 0.119899 0.563808 0.152663 0.048 Uiso 1 1 calc R . . . .
C00L C 0.789(2) 0.3752(11) 0.0994(16) 0.058(5) Uani 1 1 d . . . . .
C00M C 0.201(2) 0.5355(9) -0.1490(15) 0.052(4) Uani 1 1 d . . . . .
H00M H 0.156627 0.534071 -0.242139 0.062 Uiso 1 1 calc R . . . .
C00N C 0.3750(16) 0.6848(10) 0.4273(13) 0.047(4) Uani 1 1 d . . . . .
H00N H 0.388739 0.746134 0.461359 0.056 Uiso 1 1 calc R . . . .
C00O C 0.5827(14) 0.5048(8) 0.0668(12) 0.034(3) Uani 1 1 d . . . . .
H00O H 0.644942 0.539811 0.006833 0.041 Uiso 1 1 calc R . . . .
C00P C 0.3569(19) 0.5253(9) -0.1135(15) 0.050(4) Uani 1 1 d . . . . .
H00P H 0.421688 0.519084 -0.182008 0.060 Uiso 1 1 calc R . . . .
C00Q C 0.0139(18) 0.5072(13) 0.4787(16) 0.068(5) Uani 1 1 d . . . . .
H00Q H -0.065574 0.464004 0.487399 0.081 Uiso 1 1 calc R . . . .
C00R C 0.8329(17) 0.7733(9) 0.1783(13) 0.049(4) Uani 1 1 d . . . . .
H00G H 0.939242 0.788975 0.165129 0.059 Uiso 1 1 calc R . . . .
H00J H 0.762541 0.801493 0.102558 0.059 Uiso 1 1 calc R . . . .
C00S C 0.007(2) 0.5970(15) 0.5284(17) 0.071(5) Uani 1 1 d . . . . .
H00S H -0.077198 0.615792 0.572336 0.086 Uiso 1 1 calc R . . . .
C00T C 0.124(2) 0.6586(12) 0.5135(15) 0.070(5) Uani 1 1 d . . . . .
H00T H 0.121591 0.720218 0.546760 0.084 Uiso 1 1 calc R . . . .
C00U C 0.6414(17) 0.7883(8) 0.3421(13) 0.045(4) Uani 1 1 d . . . . .
H00L H 0.562705 0.817642 0.274123 0.054 Uiso 1 1 calc R . . . .
H00R H 0.628680 0.812301 0.433566 0.054 Uiso 1 1 calc R . . . .
C00V C 0.3589(17) 0.3088(11) 0.2687(13) 0.046(4) Uani 1 1 d . . . . .
C00W C 0.8006(17) 0.8123(8) 0.3100(14) 0.047(4) Uani 1 1 d . . . . .
H00U H 0.810989 0.880527 0.307246 0.056 Uiso 1 1 calc R . . . .
H00V H 0.877986 0.788796 0.384336 0.056 Uiso 1 1 calc R . . . .
C00X C 0.8337(19) 0.2791(9) 0.0739(17) 0.085(6) Uani 1 1 d . . . . .
H00W H 0.945688 0.273558 0.090231 0.128 Uiso 1 1 calc GR . . . .
H00X H 0.796176 0.262437 -0.021021 0.128 Uiso 1 1 calc GR . . . .
H00Y H 0.788658 0.237301 0.135454 0.128 Uiso 1 1 calc GR . . . .


_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
Se01 C00J 1.794(15) . ?
Se02 C00V 1.799(16) . ?
Fe03 N004 2.058(9) . ?
Fe03 N005 1.993(10) . ?
Fe03 N007 1.942(12) . ?
Fe03 N008 1.880(10) . ?
Fe03 N009 1.971(12) . ?
Fe03 N00A 1.961(13) . ?
N004 H004 1.0000 . ?
N004 C00H 1.527(13) . ?
N004 C00O 1.489(13) . ?
N005 C00B 1.345(14) . ?
N005 C00K 1.344(16) . ?
O006 C00L 1.192(17) . ?
N007 C00G 1.364(17) . ?
N007 C00I 1.357(17) . ?
N008 C00D 1.463(15) . ?
N008 C00N 1.291(15) . ?
N009 C00V 1.169(14) . ?
N00A C00J 1.154(14) . ?
C00B C00O 1.496(16) . ?
C00B C00P 1.352(16) . ?
C00C H00A 0.9900 . ?
C00C H00B 0.9900 . ?
C00C C00H 1.518(15) . ?
C00C C00R 1.523(16) . ?
C00D H00D 1.0000 . ?
C00D C00H 1.539(16) . ?
C00D C00U 1.529(17) . ?
C00E H00E 0.9500 . ?
C00E C00K 1.359(16) . ?
C00E C00M 1.367(18) . ?
C00F H00C 0.9900 . ?
C00F H00F 0.9900 . ?
C00F C00L 1.49(2) . ?
C00F C00O 1.561(16) . ?
C00G C00N 1.455(18) . ?
C00G C00T 1.394(18) . ?
C00H H00H 1.0000 . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.390(18) . ?
C00K H00K 0.9500 . ?
C00L C00X 1.474(18) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.372(18) . ?
C00N H00N 0.9500 . ?
C00O H00O 1.0000 . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.39(2) . ?
C00R H00G 0.9900 . ?
C00R H00J 0.9900 . ?
C00R C00W 1.483(16) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.38(2) . ?
C00T H00T 0.9500 . ?
C00U H00L 0.9900 . ?
C00U H00R 0.9900 . ?
C00U C00W 1.521(17) . ?
C00W H00U 0.9900 . ?
C00W H00V 0.9900 . ?
C00X H00W 0.9800 . ?
C00X H00X 0.9800 . ?
C00X H00Y 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
N005 Fe03 N004 79.0(4) . . ?
N007 Fe03 N004 162.9(4) . . ?
N007 Fe03 N005 95.5(4) . . ?
N007 Fe03 N009 93.3(5) . . ?
N007 Fe03 N00A 94.1(4) . . ?
N008 Fe03 N004 83.2(4) . . ?
N008 Fe03 N005 97.9(4) . . ?
N008 Fe03 N007 81.6(5) . . ?
N008 Fe03 N009 173.4(4) . . ?
N008 Fe03 N00A 89.1(4) . . ?
N009 Fe03 N004 102.5(4) . . ?
N009 Fe03 N005 86.6(4) . . ?
N00A Fe03 N004 93.3(4) . . ?
N00A Fe03 N005 168.8(4) . . ?
N00A Fe03 N009 87.1(4) . . ?
Fe03 N004 H004 110.6 . . ?
C00H N004 Fe03 108.5(7) . . ?
C00H N004 H004 110.6 . . ?
C00O N004 Fe03 108.8(7) . . ?
C00O N004 H004 110.6 . . ?
C00O N004 C00H 107.7(8) . . ?
C00B N005 Fe03 117.1(9) . . ?
C00B N005 C00K 115.9(11) . . ?
C00K N005 Fe03 126.4(10) . . ?
C00G N007 Fe03 114.0(10) . . ?
C00I N007 Fe03 130.3(11) . . ?
C00I N007 C00G 115.6(13) . . ?
C00D N008 Fe03 116.3(8) . . ?
C00N N008 Fe03 118.0(10) . . ?
C00N N008 C00D 124.4(12) . . ?
C00V N009 Fe03 175.4(11) . . ?
C00J N00A Fe03 177.8(10) . . ?
N005 C00B C00O 114.4(11) . . ?
N005 C00B C00P 123.4(12) . . ?
C00P C00B C00O 122.2(12) . . ?
H00A C00C H00B 108.2 . . ?
C00H C00C H00A 109.7 . . ?
C00H C00C H00B 109.7 . . ?
C00R C00C H00A 109.7 . . ?
C00R C00C H00B 109.7 . . ?
C00R C00C C00H 109.8(10) . . ?
N008 C00D H00D 107.2 . . ?
N008 C00D C00H 105.2(10) . . ?
N008 C00D C00U 119.0(11) . . ?
C00H C00D H00D 107.2 . . ?
C00U C00D H00D 107.2 . . ?
C00U C00D C00H 110.6(10) . . ?
C00K C00E H00E 120.8 . . ?
C00K C00E C00M 118.4(15) . . ?
C00M C00E H00E 120.8 . . ?
H00C C00F H00F 107.3 . . ?
C00L C00F H00C 108.1 . . ?
C00L C00F H00F 108.1 . . ?
C00L C00F C00O 116.8(11) . . ?
C00O C00F H00C 108.1 . . ?
C00O C00F H00F 108.1 . . ?
N007 C00G C00N 112.0(13) . . ?
N007 C00G C00T 124.4(15) . . ?
C00T C00G C00N 123.6(16) . . ?
N004 C00H C00D 105.7(9) . . ?
N004 C00H H00H 108.2 . . ?
C00C C00H N004 114.7(10) . . ?
C00C C00H C00D 111.5(10) . . ?
C00C C00H H00H 108.2 . . ?
C00D C00H H00H 108.2 . . ?
N007 C00I H00I 118.1 . . ?
N007 C00I C00Q 123.8(15) . . ?
C00Q C00I H00I 118.1 . . ?
N00A C00J Se01 177.9(12) . . ?
N005 C00K C00E 124.0(14) . . ?
N005 C00K H00K 118.0 . . ?
C00E C00K H00K 118.0 . . ?
O006 C00L C00F 122.1(14) . . ?
O006 C00L C00X 120.9(16) . . ?
C00X C00L C00F 117.0(15) . . ?
C00E C00M H00M 120.6 . . ?
C00E C00M C00P 118.9(14) . . ?
C00P C00M H00M 120.6 . . ?
N008 C00N C00G 114.1(13) . . ?
N008 C00N H00N 122.9 . . ?
C00G C00N H00N 122.9 . . ?
N004 C00O C00B 108.6(10) . . ?
N004 C00O C00F 109.7(10) . . ?
N004 C00O H00O 108.4 . . ?
C00B C00O C00F 113.4(10) . . ?
C00B C00O H00O 108.4 . . ?
C00F C00O H00O 108.4 . . ?
C00B C00P C00M 119.2(14) . . ?
C00B C00P H00P 120.4 . . ?
C00M C00P H00P 120.4 . . ?
C00I C00Q H00Q 120.6 . . ?
C00I C00Q C00S 118.7(15) . . ?
C00S C00Q H00Q 120.6 . . ?
C00C C00R H00G 109.3 . . ?
C00C C00R H00J 109.3 . . ?
H00G C00R H00J 108.0 . . ?
C00W C00R C00C 111.5(10) . . ?
C00W C00R H00G 109.3 . . ?
C00W C00R H00J 109.3 . . ?
C00Q C00S H00S 120.3 . . ?
C00T C00S C00Q 119.5(16) . . ?
C00T C00S H00S 120.3 . . ?
C00G C00T H00T 121.0 . . ?
C00S C00T C00G 118.0(17) . . ?
C00S C00T H00T 121.0 . . ?
C00D C00U H00L 109.7 . . ?
C00D C00U H00R 109.7 . . ?
H00L C00U H00R 108.2 . . ?
C00W C00U C00D 109.8(11) . . ?
C00W C00U H00L 109.7 . . ?
C00W C00U H00R 109.7 . . ?
N009 C00V Se02 178.0(13) . . ?
C00R C00W C00U 113.2(12) . . ?
C00R C00W H00U 108.9 . . ?
C00R C00W H00V 108.9 . . ?
C00U C00W H00U 108.9 . . ?
C00U C00W H00V 108.9 . . ?
H00U C00W H00V 107.8 . . ?
C00L C00X H00W 109.5 . . ?
C00L C00X H00X 109.5 . . ?
C00L C00X H00Y 109.5 . . ?
H00W C00X H00X 109.5 . . ?
H00W C00X H00Y 109.5 . . ?
H00X C00X H00Y 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.884
####################################################################### 
# 
# 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_agrmor01_1a_vt_2_200_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343604'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O Se2'
_chemical_formula_sum            'C23 H26 Fe N6 O Se2'
_chemical_formula_weight         616.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8390(6)
_cell_length_b                   14.5072(8)
_cell_length_c                   9.9010(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.031(6)
_cell_angle_gamma                90
_cell_volume                     1257.15(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4252
_cell_measurement_temperature    199.95(10)
_cell_measurement_theta_max      22.3970
_cell_measurement_theta_min      3.2040
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.554
_exptl_absorpt_coefficient_mu    3.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21103
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.568
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00   6.00   1.00   15.00    --  -22.71 -77.00 -60.00   43
  2  ω      4.00  42.00   1.00   15.00    --  -22.71  77.00  30.00   38
  3  ω      3.00  33.00   1.00   15.00    --  -22.71  77.00-180.00   30
  4  ω    -91.00  -8.00   1.00   15.00    --  -22.71 -38.00 120.00   83
  5  ω    -44.00  46.00   1.00   15.00    --  -22.71  57.00 150.00   90
  6  ω    -34.00   9.00   1.00   15.00    --  -22.71 -77.00  60.00   43
  7  ω    -41.00   9.00   1.00   15.00    --  -22.71 -77.00-180.00   50
  8  ω     17.00  67.00   1.00   15.00    --   23.49 -99.00-150.00   50
  9  ω      2.00  90.00   1.00   15.00    --   23.49  57.00 -60.00   88
 10  ω    -15.00  67.00   1.00   15.00    --   23.49 -99.00  30.00   82
 11  ω    -45.00  37.00   1.00   15.00    --   23.49 -57.00 -90.00   82
 12  ω      2.00  93.00   1.00   15.00    --   23.49  57.00  60.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0639747000
_diffrn_orient_matrix_UB_12      -0.0147003000
_diffrn_orient_matrix_UB_13      0.0462167000
_diffrn_orient_matrix_UB_21      -0.0486658000
_diffrn_orient_matrix_UB_22      -0.0271991000
_diffrn_orient_matrix_UB_23      0.0351102000
_diffrn_orient_matrix_UB_31      0.0101116000
_diffrn_orient_matrix_UB_32      -0.0378860000
_diffrn_orient_matrix_UB_33      -0.0431922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                4240
_reflns_number_total             6964
_reflns_odcompleteness_completeness 93.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 1433 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6964
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N005(H005), C00C(H00C), C00N(H00N), C00O(H00O)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00I(H00E,H00F), C00P(H00G,H00H), C00T(H00I,H00P), C00V(H00R,
 H00T)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00Q(H00Q),
 C00S(H00S), C00U(H00U), C00W(H00W)
2.d Idealised Me refined as rotating group:
 C00X(H00V,H00X,H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.77223(10) 0.42251(6) 0.72861(8) 0.0567(3) Uani 1 1 d . . . . .
Se02 Se 0.31057(12) 0.18702(6) 0.24883(10) 0.0641(3) Uani 1 1 d . . . . .
Fe03 Fe 0.43855(11) 0.51719(7) 0.31237(10) 0.0350(2) Uani 1 1 d . . . . .
N004 N 0.3343(7) 0.5357(4) 0.1187(6) 0.0364(14) Uani 1 1 d . . . . .
N005 N 0.6241(7) 0.5396(4) 0.2082(6) 0.0350(14) Uani 1 1 d . . . . .
H005 H 0.716433 0.507841 0.256679 0.042 Uiso 1 1 calc R . . . .
N006 N 0.4727(7) 0.6443(5) 0.3602(6) 0.0411(15) Uani 1 1 d . . . . .
O007 O 0.8812(7) 0.4293(5) 0.1499(8) 0.086(2) Uani 1 1 d . . . . .
N008 N 0.2556(8) 0.5405(5) 0.4013(7) 0.053(2) Uani 1 1 d . . . . .
N009 N 0.5692(7) 0.4821(4) 0.4821(7) 0.0415(15) Uani 1 1 d . . . . .
N00A N 0.3920(9) 0.3847(5) 0.2830(7) 0.0548(18) Uani 1 1 d . . . . .
C00B C 0.4231(8) 0.5224(5) 0.0205(7) 0.0386(16) Uani 1 1 d . . . . .
C00C C 0.6214(8) 0.6823(5) 0.3388(7) 0.0368(16) Uani 1 1 d . . . . .
H00C H 0.699371 0.656365 0.411813 0.044 Uiso 1 1 calc R . . . .
C00D C 0.1152(12) 0.5474(6) -0.0509(10) 0.060(3) Uani 1 1 d . . . . .
H00D H 0.007826 0.554523 -0.073198 0.072 Uiso 1 1 calc R . . . .
C00E C 0.6462(9) 0.4598(5) 0.5788(8) 0.0401(18) Uani 1 1 d . . . . .
C00F C 0.2478(10) 0.6290(8) 0.4480(8) 0.058(3) Uani 1 1 d . . . . .
C00G C 0.8113(9) 0.6679(6) 0.1730(8) 0.048(2) Uani 1 1 d . . . . .
H00A H 0.825938 0.644727 0.081698 0.058 Uiso 1 1 calc R . . . .
H00B H 0.889755 0.639148 0.241144 0.058 Uiso 1 1 calc R . . . .
C00H C 0.7907(11) 0.3748(6) 0.1028(10) 0.059(2) Uani 1 1 d . . . . .
C00I C 0.6236(9) 0.3997(5) 0.0594(8) 0.0445(19) Uani 1 1 d . . . . .
H00E H 0.560423 0.366339 0.118536 0.053 Uiso 1 1 calc R . . . .
H00F H 0.592647 0.378209 -0.035382 0.053 Uiso 1 1 calc R . . . .
C00J C 0.3627(11) 0.5240(6) -0.1166(8) 0.054(2) Uani 1 1 d . . . . .
H00J H 0.426711 0.516926 -0.185433 0.065 Uiso 1 1 calc R . . . .
C00K C 0.2061(12) 0.5362(5) -0.1506(9) 0.061(3) Uani 1 1 d . . . . .
H00K H 0.161839 0.536750 -0.243733 0.073 Uiso 1 1 calc R . . . .
C00L C 0.1831(10) 0.5479(5) 0.0815(9) 0.050(2) Uani 1 1 d . . . . .
H00L H 0.120726 0.557418 0.150975 0.060 Uiso 1 1 calc R . . . .
C00M C 0.1389(10) 0.4829(8) 0.4155(9) 0.069(3) Uani 1 1 d . . . . .
H00M H 0.141053 0.421926 0.380900 0.083 Uiso 1 1 calc R . . . .
C00N C 0.6534(8) 0.6411(5) 0.2032(7) 0.0370(17) Uani 1 1 d . . . . .
H00N H 0.577123 0.667685 0.129346 0.044 Uiso 1 1 calc R . . . .
C00O C 0.5896(8) 0.5035(5) 0.0665(7) 0.0383(17) Uani 1 1 d . . . . .
H00O H 0.652303 0.537646 0.006264 0.046 Uiso 1 1 calc R . . . .
C00P C 0.8310(11) 0.7724(6) 0.1772(9) 0.060(2) Uani 1 1 d . . . . .
H00G H 0.936807 0.788077 0.163610 0.072 Uiso 1 1 calc R . . . .
H00H H 0.760581 0.800511 0.101943 0.072 Uiso 1 1 calc R . . . .
C00Q C 0.3784(10) 0.6849(7) 0.4269(8) 0.057(2) Uani 1 1 d . . . . .
H00Q H 0.392703 0.746209 0.459832 0.069 Uiso 1 1 calc R . . . .
C00R C 0.3589(10) 0.3079(7) 0.2683(8) 0.052(2) Uani 1 1 d . . . . .
C00S C 0.0090(11) 0.5986(11) 0.5291(11) 0.088(4) Uani 1 1 d . . . . .
H00S H -0.074460 0.617525 0.573417 0.106 Uiso 1 1 calc R . . . .
C00T C 0.7990(11) 0.8111(6) 0.3103(9) 0.056(2) Uani 1 1 d . . . . .
H00I H 0.809156 0.879068 0.308077 0.067 Uiso 1 1 calc R . . . .
H00P H 0.876234 0.787527 0.384283 0.067 Uiso 1 1 calc R . . . .
C00U C 0.0174(11) 0.5098(11) 0.4783(11) 0.093(4) Uani 1 1 d . . . . .
H00U H -0.062211 0.467177 0.487130 0.112 Uiso 1 1 calc R . . . .
C00V C 0.6411(10) 0.7868(6) 0.3420(8) 0.051(2) Uani 1 1 d . . . . .
H00R H 0.562638 0.815582 0.273864 0.061 Uiso 1 1 calc R . . . .
H00T H 0.627749 0.810603 0.433270 0.061 Uiso 1 1 calc R . . . .
C00W C 0.1260(12) 0.6580(9) 0.5129(10) 0.086(4) Uani 1 1 d . . . . .
H00W H 0.123992 0.719359 0.546138 0.104 Uiso 1 1 calc R . . . .
C00X C 0.8330(14) 0.2780(7) 0.0760(13) 0.099(4) Uani 1 1 d . . . . .
H00V H 0.943039 0.269561 0.103492 0.149 Uiso 1 1 calc GR . . . .
H00X H 0.807284 0.264640 -0.021478 0.149 Uiso 1 1 calc GR . . . .
H00Y H 0.776693 0.236030 0.128450 0.149 Uiso 1 1 calc GR . . . .


_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
Se01 C00E 1.809(9) . ?
Se02 C00R 1.809(10) . ?
Fe03 N004 2.026(6) . ?
Fe03 N005 2.082(6) . ?
Fe03 N006 1.917(7) . ?
Fe03 N008 1.976(7) . ?
Fe03 N009 1.968(7) . ?
Fe03 N00A 1.978(8) . ?
N004 C00B 1.346(9) . ?
N004 C00L 1.348(10) . ?
N005 H005 1.0000 . ?
N005 C00N 1.496(9) . ?
N005 C00O 1.489(8) . ?
N006 C00C 1.468(9) . ?
N006 C00Q 1.278(10) . ?
O007 C00H 1.174(10) . ?
N008 C00F 1.369(12) . ?
N008 C00M 1.350(11) . ?
N009 C00E 1.142(9) . ?
N00A C00R 1.156(10) . ?
C00B C00J 1.388(10) . ?
C00B C00O 1.504(10) . ?
C00C H00C 1.0000 . ?
C00C C00N 1.532(10) . ?
C00C C00V 1.525(11) . ?
C00D H00D 0.9500 . ?
C00D C00K 1.366(13) . ?
C00D C00L 1.363(11) . ?
C00F C00Q 1.449(13) . ?
C00F C00W 1.393(12) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C00G C00N 1.518(10) . ?
C00G C00P 1.525(12) . ?
C00H C00I 1.524(12) . ?
C00H C00X 1.486(13) . ?
C00I H00E 0.9900 . ?
C00I H00F 0.9900 . ?
C00I C00O 1.539(10) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.390(12) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00U 1.371(14) . ?
C00N H00N 1.0000 . ?
C00O H00O 1.0000 . ?
C00P H00G 0.9900 . ?
C00P H00H 0.9900 . ?
C00P C00T 1.496(11) . ?
C00Q H00Q 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00U 1.388(18) . ?
C00S C00W 1.373(16) . ?
C00T H00I 0.9900 . ?
C00T H00P 0.9900 . ?
C00T C00V 1.515(11) . ?
C00U H00U 0.9500 . ?
C00V H00R 0.9900 . ?
C00V H00T 0.9900 . ?
C00W H00W 0.9500 . ?
C00X H00V 0.9800 . ?
C00X H00X 0.9800 . ?
C00X H00Y 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
N004 Fe03 N005 78.2(2) . . ?
N006 Fe03 N004 98.1(3) . . ?
N006 Fe03 N005 82.2(2) . . ?
N006 Fe03 N008 80.5(3) . . ?
N006 Fe03 N009 89.1(2) . . ?
N006 Fe03 N00A 173.2(3) . . ?
N008 Fe03 N004 96.1(3) . . ?
N008 Fe03 N005 160.9(3) . . ?
N008 Fe03 N00A 93.8(3) . . ?
N009 Fe03 N004 167.8(3) . . ?
N009 Fe03 N005 93.1(2) . . ?
N009 Fe03 N008 94.8(3) . . ?
N009 Fe03 N00A 87.7(3) . . ?
N00A Fe03 N004 86.1(3) . . ?
N00A Fe03 N005 104.0(3) . . ?
C00B N004 Fe03 115.5(5) . . ?
C00B N004 C00L 118.5(6) . . ?
C00L N004 Fe03 125.4(6) . . ?
Fe03 N005 H005 109.6 . . ?
C00N N005 Fe03 108.8(4) . . ?
C00N N005 H005 109.6 . . ?
C00O N005 Fe03 109.9(4) . . ?
C00O N005 H005 109.6 . . ?
C00O N005 C00N 109.2(5) . . ?
C00C N006 Fe03 116.1(5) . . ?
C00Q N006 Fe03 118.7(6) . . ?
C00Q N006 C00C 124.3(8) . . ?
C00F N008 Fe03 113.2(6) . . ?
C00M N008 Fe03 128.7(7) . . ?
C00M N008 C00F 118.0(8) . . ?
C00E N009 Fe03 178.2(6) . . ?
C00R N00A Fe03 176.9(7) . . ?
N004 C00B C00J 121.4(7) . . ?
N004 C00B C00O 116.9(6) . . ?
C00J C00B C00O 121.7(7) . . ?
N006 C00C H00C 107.1 . . ?
N006 C00C C00N 105.0(6) . . ?
N006 C00C C00V 118.2(7) . . ?
C00N C00C H00C 107.1 . . ?
C00V C00C H00C 107.1 . . ?
C00V C00C C00N 111.8(6) . . ?
C00K C00D H00D 120.9 . . ?
C00L C00D H00D 120.9 . . ?
C00L C00D C00K 118.1(9) . . ?
N009 C00E Se01 178.1(7) . . ?
N008 C00F C00Q 113.4(8) . . ?
N008 C00F C00W 121.1(10) . . ?
C00W C00F C00Q 125.4(11) . . ?
H00A C00G H00B 108.1 . . ?
C00N C00G H00A 109.5 . . ?
C00N C00G H00B 109.5 . . ?
C00N C00G C00P 110.8(7) . . ?
C00P C00G H00A 109.5 . . ?
C00P C00G H00B 109.5 . . ?
O007 C00H C00I 122.2(8) . . ?
O007 C00H C00X 122.2(10) . . ?
C00X C00H C00I 115.6(9) . . ?
C00H C00I H00E 108.8 . . ?
C00H C00I H00F 108.8 . . ?
C00H C00I C00O 114.0(7) . . ?
H00E C00I H00F 107.6 . . ?
C00O C00I H00E 108.8 . . ?
C00O C00I H00F 108.8 . . ?
C00B C00J H00J 120.9 . . ?
C00B C00J C00K 118.2(8) . . ?
C00K C00J H00J 120.9 . . ?
C00D C00K C00J 120.4(8) . . ?
C00D C00K H00K 119.8 . . ?
C00J C00K H00K 119.8 . . ?
N004 C00L C00D 123.3(9) . . ?
N004 C00L H00L 118.4 . . ?
C00D C00L H00L 118.4 . . ?
N008 C00M H00M 119.0 . . ?
N008 C00M C00U 122.0(11) . . ?
C00U C00M H00M 119.0 . . ?
N005 C00N C00C 107.5(6) . . ?
N005 C00N C00G 115.3(6) . . ?
N005 C00N H00N 107.6 . . ?
C00C C00N H00N 107.6 . . ?
C00G C00N C00C 111.1(6) . . ?
C00G C00N H00N 107.6 . . ?
N005 C00O C00B 106.5(5) . . ?
N005 C00O C00I 111.8(6) . . ?
N005 C00O H00O 109.2 . . ?
C00B C00O C00I 110.7(6) . . ?
C00B C00O H00O 109.2 . . ?
C00I C00O H00O 109.2 . . ?
C00G C00P H00G 109.4 . . ?
C00G C00P H00H 109.4 . . ?
H00G C00P H00H 108.0 . . ?
C00T C00P C00G 111.3(7) . . ?
C00T C00P H00G 109.4 . . ?
C00T C00P H00H 109.4 . . ?
N006 C00Q C00F 114.0(9) . . ?
N006 C00Q H00Q 123.0 . . ?
C00F C00Q H00Q 123.0 . . ?
N00A C00R Se02 178.6(8) . . ?
C00U C00S H00S 121.3 . . ?
C00W C00S H00S 121.3 . . ?
C00W C00S C00U 117.4(10) . . ?
C00P C00T H00I 109.0 . . ?
C00P C00T H00P 109.0 . . ?
C00P C00T C00V 112.8(7) . . ?
H00I C00T H00P 107.8 . . ?
C00V C00T H00I 109.0 . . ?
C00V C00T H00P 109.0 . . ?
C00M C00U C00S 120.9(11) . . ?
C00M C00U H00U 119.6 . . ?
C00S C00U H00U 119.6 . . ?
C00C C00V H00R 109.8 . . ?
C00C C00V H00T 109.8 . . ?
C00T C00V C00C 109.5(7) . . ?
C00T C00V H00R 109.8 . . ?
C00T C00V H00T 109.8 . . ?
H00R C00V H00T 108.2 . . ?
C00F C00W H00W 119.7 . . ?
C00S C00W C00F 120.5(12) . . ?
C00S C00W H00W 119.7 . . ?
C00H C00X H00V 109.5 . . ?
C00H C00X H00X 109.5 . . ?
C00H C00X H00Y 109.5 . . ?
H00V C00X H00X 109.5 . . ?
H00V C00X H00Y 109.5 . . ?
H00X C00X H00Y 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.838
####################################################################### 
# 
# 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_agrmos1_8a_vt_4_400_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343608'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O Se2'
_chemical_formula_sum            'C23 H26 Fe N6 O Se2'
_chemical_formula_weight         616.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0416(18)
_cell_length_b                   14.803(3)
_cell_length_c                   10.017(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.447(18)
_cell_angle_gamma                90
_cell_volume                     1329.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    761
_cell_measurement_temperature    400.6(8)
_cell_measurement_theta_max      16.0530
_cell_measurement_theta_min      3.1500
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.515
_exptl_absorpt_coefficient_mu    3.331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1739
_diffrn_reflns_av_unetI/netI     0.5612
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10855
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.638
_diffrn_reflns_theta_min         3.171
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      400.6(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  46.00   1.00   15.00    --  -22.71  57.00 120.00   84
  2  ω    -80.00  -9.00   1.00   15.00    --  -22.71 124.00-117.00   71
  3  ω      2.00  92.00   1.00   15.00    --   23.49  57.00   0.00   90
  4  ω     -4.00  96.00   1.00   15.00    --   23.49  38.00 -90.00  100
  5  ω     -8.00  17.00   1.00   15.00    --   23.49  77.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0217309000
_diffrn_orient_matrix_UB_12      0.0435776000
_diffrn_orient_matrix_UB_13      -0.0188824000
_diffrn_orient_matrix_UB_21      -0.0521783000
_diffrn_orient_matrix_UB_22      0.0196652000
_diffrn_orient_matrix_UB_23      0.0385138000
_diffrn_orient_matrix_UB_31      0.0553156000
_diffrn_orient_matrix_UB_32      0.0012116000
_diffrn_orient_matrix_UB_33      0.0573389000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.777
_reflns_number_gt                1033
_reflns_number_total             6842
_reflns_odcompleteness_completeness 89.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.57
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 219 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.4421
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      0.866
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.3070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N008(H008), C00B(H00B), C00I(H00I), C00N(H00N)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00C), C00K(H00D,H00F), C00M(H00G,H00H), C00P(H00J,H00K), C00R(H00M,
 H00P)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00L(H00L), C00O(H00O), C1(H1), C3(H3), C6(H6), C19(H19),
 C1AA(H1AA), C0AA(H0AA)
2.d Idealised Me refined as rotating group:
 C00S(H00Q,H00R,H00S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.2136(4) 0.5852(3) 0.2721(4) 0.1394(17) Uani 1 1 d . . . . .
Fe02 Fe 0.5537(5) 0.4919(3) 0.6858(5) 0.0980(15) Uani 1 1 d . . . . .
Se03 Se 0.7051(5) 0.8144(3) 0.7453(5) 0.1545(19) Uani 1 1 d . . . . .
N004 N 0.517(3) 0.3552(16) 0.641(3) 0.084(7) Uani 1 1 d . . . . .
N005 N 0.751(3) 0.4482(19) 0.593(3) 0.107(9) Uiso 1 1 d . . . . .
N006 N 0.655(3) 0.4704(16) 0.896(3) 0.093(8) Uani 1 1 d . . . . .
C007 C 0.345(4) 0.551(2) 0.411(3) 0.090(10) Uani 1 1 d . . . . .
N008 N 0.365(2) 0.4562(17) 0.795(2) 0.088(7) Uani 1 1 d . . . . .
H008 H 0.272701 0.482396 0.748713 0.106 Uiso 1 1 calc R . . . .
C009 C 0.746(4) 0.362(2) 0.555(3) 0.091(9) Uiso 1 1 d . . . . .
N00A N 0.403(3) 0.5275(15) 0.517(3) 0.113(10) Uani 1 1 d . . . . .
C00B C 0.377(4) 0.320(2) 0.661(3) 0.088(9) Uani 1 1 d . . . . .
H00B H 0.300817 0.345754 0.593391 0.105 Uiso 1 1 calc R . . . .
O00C O 0.119(3) 0.570(2) 0.850(4) 0.178(13) Uani 1 1 d . . . . .
C00D C 0.663(4) 0.700(2) 0.721(4) 0.105(11) Uani 1 1 d . . . . .
C00E C 0.761(5) 0.451(3) 1.150(6) 0.22(4) Uani 1 1 d . . . . .
H00E H 0.789531 0.429054 1.236147 0.266 Uiso 1 1 calc R . . . .
N00G N 0.631(3) 0.622(2) 0.703(3) 0.162(16) Uani 1 1 d . . . . .
C00H C 0.189(3) 0.325(2) 0.837(3) 0.110(11) Uani 1 1 d . . . . .
H00A H 0.175225 0.344802 0.926700 0.132 Uiso 1 1 calc R . . . .
H00C H 0.111808 0.351351 0.772899 0.132 Uiso 1 1 calc R . . . .
C00I C 0.349(3) 0.353(2) 0.803(3) 0.098(10) Uani 1 1 d . . . . .
H00I H 0.425900 0.328654 0.871500 0.117 Uiso 1 1 calc R . . . .
C00K C 0.182(4) 0.219(2) 0.828(3) 0.118(11) Uiso 1 1 d . . . . .
H00D H 0.255833 0.194066 0.897123 0.141 Uiso 1 1 calc R . . . .
H00F H 0.084476 0.199387 0.847374 0.141 Uiso 1 1 calc R . . . .
C00L C 0.801(4) 0.464(2) 0.934(4) 0.139(16) Uani 1 1 d . . . . .
H00L H 0.866880 0.463799 0.869496 0.167 Uiso 1 1 calc R . . . .
C00M C 0.368(4) 0.595(3) 0.937(4) 0.126(13) Uani 1 1 d . . . . .
H00G H 0.397722 0.619415 1.026433 0.151 Uiso 1 1 calc R . . . .
H00H H 0.434792 0.620320 0.878445 0.151 Uiso 1 1 calc R . . . .
C00N C 0.393(4) 0.491(3) 0.943(3) 0.117(11) Uani 1 1 d . . . . .
H00N H 0.326736 0.461693 1.000375 0.141 Uiso 1 1 calc R . . . .
C00O C 0.857(4) 0.317(3) 0.490(4) 0.143(13) Uiso 1 1 d . . . . .
H00O H 0.852764 0.256742 0.463600 0.172 Uiso 1 1 calc R . . . .
C00P C 0.357(4) 0.215(3) 0.660(4) 0.130(13) Uani 1 1 d . . . . .
H00J H 0.368158 0.192590 0.570882 0.156 Uiso 1 1 calc R . . . .
H00K H 0.435824 0.188809 0.722779 0.156 Uiso 1 1 calc R . . . .
C00R C 0.208(4) 0.184(2) 0.697(4) 0.128(12) Uiso 1 1 d . . . . .
H00M H 0.128830 0.203960 0.628627 0.154 Uiso 1 1 calc R . . . .
H00P H 0.205944 0.118268 0.698918 0.154 Uiso 1 1 calc R . . . .
C00S C 0.165(6) 0.719(3) 0.913(6) 0.28(4) Uani 1 1 d . . . . .
H00Q H 0.236486 0.760868 0.883925 0.417 Uiso 1 1 calc GR . . . .
H00R H 0.161572 0.727274 1.007570 0.417 Uiso 1 1 calc GR . . . .
H00S H 0.068764 0.730920 0.864185 0.417 Uiso 1 1 calc GR . . . .
C1 C 0.610(4) 0.312(3) 0.577(3) 0.110(11) Uani 1 1 d . . . . .
H1 H 0.593221 0.252467 0.546977 0.132 Uiso 1 1 calc R . . . .
C2 C 0.557(4) 0.473(2) 0.993(4) 0.104(12) Uani 1 1 d . . . . .
C3 C 0.869(4) 0.501(3) 0.579(4) 0.132(12) Uiso 1 1 d . . . . .
H3 H 0.877845 0.559747 0.610359 0.159 Uiso 1 1 calc R . . . .
C4 C 0.209(5) 0.629(4) 0.888(6) 0.17(2) Uani 1 1 d . . . . .
C6 C 0.973(5) 0.378(3) 0.472(4) 0.139(14) Uiso 1 1 d . . . . .
H6 H 1.050829 0.357495 0.427978 0.166 Uiso 1 1 calc R . . . .
C19 C 0.979(5) 0.457(3) 0.512(4) 0.143(14) Uiso 1 1 d . . . . .
H19 H 1.061247 0.491076 0.496063 0.172 Uiso 1 1 calc R . . . .
C1AA C 0.613(4) 0.469(2) 1.125(3) 0.121(13) Uani 1 1 d . . . . .
H1AA H 0.554173 0.477657 1.193037 0.145 Uiso 1 1 calc R . . . .
C0AA C 0.861(4) 0.457(3) 1.086(6) 0.16(2) Uani 1 1 d . . . . .
H0AA H 0.960966 0.458320 1.122064 0.197 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 C007 1.79(3) . ?
Fe02 N004 2.09(3) . ?
Fe02 N005 2.21(3) . ?
Fe02 N006 2.21(2) . ?
Fe02 N008 2.21(2) . ?
Fe02 N00A 2.10(2) . ?
Fe02 N00G 2.05(3) . ?
Se03 C00D 1.74(4) . ?
N004 C00B 1.41(3) . ?
N004 C1 1.29(4) . ?
N005 C009 1.33(3) . ?
N005 C3 1.34(4) . ?
N006 C00L 1.33(3) . ?
N006 C2 1.39(4) . ?
C007 N00A 1.17(3) . ?
N008 H008 0.9800 . ?
N008 C00I 1.54(3) . ?
N008 C00N 1.57(3) . ?
C009 C00O 1.43(4) . ?
C009 C1 1.48(4) . ?
C00B H00B 0.9800 . ?
C00B C00I 1.56(4) . ?
C00B C00P 1.56(4) . ?
O00C C4 1.22(4) . ?
C00D N00G 1.19(3) . ?
C00E H00E 0.9300 . ?
C00E C1AA 1.35(5) . ?
C00E C0AA 1.17(9) . ?
C00H H00A 0.9700 . ?
C00H H00C 0.9700 . ?
C00H C00I 1.58(3) . ?
C00H C00K 1.56(4) . ?
C00I H00I 0.9800 . ?
C00K H00D 0.9700 . ?
C00K H00F 0.9700 . ?
C00K C00R 1.47(4) . ?
C00L H00L 0.9300 . ?
C00L C0AA 1.56(6) . ?
C00M H00G 0.9700 . ?
C00M H00H 0.9700 . ?
C00M C00N 1.55(5) . ?
C00M C4 1.54(5) . ?
C00N H00N 0.9800 . ?
C00N C2 1.53(4) . ?
C00O H00O 0.9300 . ?
C00O C6 1.42(5) . ?
C00P H00J 0.9700 . ?
C00P H00K 0.9700 . ?
C00P C00R 1.51(4) . ?
C00R H00M 0.9700 . ?
C00R H00P 0.9700 . ?
C00S H00Q 0.9600 . ?
C00S H00R 0.9600 . ?
C00S H00S 0.9600 . ?
C00S C4 1.42(6) . ?
C1 H1 0.9300 . ?
C2 C1AA 1.36(4) . ?
C3 H3 0.9300 . ?
C3 C19 1.43(5) . ?
C6 H6 0.9300 . ?
C6 C19 1.23(5) . ?
C19 H19 0.9300 . ?
C1AA H1AA 0.9300 . ?
C0AA H0AA 0.9300 . ?

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
N004 Fe02 N005 74.8(10) . . ?
N004 Fe02 N006 95.8(9) . . ?
N004 Fe02 N008 76.4(9) . . ?
N004 Fe02 N00A 90.1(9) . . ?
N005 Fe02 N006 95.8(10) . . ?
N008 Fe02 N005 148.8(10) . . ?
N008 Fe02 N006 75.2(10) . . ?
N00A Fe02 N005 102.0(11) . . ?
N00A Fe02 N006 162.1(12) . . ?
N00A Fe02 N008 89.8(10) . . ?
N00G Fe02 N004 166.0(14) . . ?
N00G Fe02 N005 91.4(14) . . ?
N00G Fe02 N006 87.8(10) . . ?
N00G Fe02 N008 117.5(13) . . ?
N00G Fe02 N00A 90.6(11) . . ?
C00B N004 Fe02 117(2) . . ?
C1 N004 Fe02 120(2) . . ?
C1 N004 C00B 122(3) . . ?
C009 N005 Fe02 114(2) . . ?
C009 N005 C3 121(3) . . ?
C3 N005 Fe02 125(2) . . ?
C00L N006 Fe02 124(3) . . ?
C00L N006 C2 120(3) . . ?
C2 N006 Fe02 115.8(19) . . ?
N00A C007 Se01 165(3) . . ?
Fe02 N008 H008 109.7 . . ?
C00I N008 Fe02 110.4(17) . . ?
C00I N008 H008 109.7 . . ?
C00I N008 C00N 106(3) . . ?
C00N N008 Fe02 110.7(17) . . ?
C00N N008 H008 109.7 . . ?
N005 C009 C00O 126(4) . . ?
N005 C009 C1 116(3) . . ?
C00O C009 C1 118(3) . . ?
C007 N00A Fe02 166(3) . . ?
N004 C00B H00B 108.6 . . ?
N004 C00B C00I 106(2) . . ?
N004 C00B C00P 119(3) . . ?
C00I C00B H00B 108.6 . . ?
C00P C00B H00B 108.6 . . ?
C00P C00B C00I 107(3) . . ?
N00G C00D Se03 178(4) . . ?
C1AA C00E H00E 113.0 . . ?
C0AA C00E H00E 113.0 . . ?
C0AA C00E C1AA 134(6) . . ?
C00D N00G Fe02 173(4) . . ?
H00A C00H H00C 108.6 . . ?
C00I C00H H00A 110.4 . . ?
C00I C00H H00C 110.4 . . ?
C00K C00H H00A 110.4 . . ?
C00K C00H H00C 110.4 . . ?
C00K C00H C00I 107(3) . . ?
N008 C00I C00B 104(2) . . ?
N008 C00I C00H 112(3) . . ?
N008 C00I H00I 109.7 . . ?
C00B C00I C00H 112(2) . . ?
C00B C00I H00I 109.7 . . ?
C00H C00I H00I 109.7 . . ?
C00H C00K H00D 108.9 . . ?
C00H C00K H00F 108.9 . . ?
H00D C00K H00F 107.7 . . ?
C00R C00K C00H 113(3) . . ?
C00R C00K H00D 108.9 . . ?
C00R C00K H00F 108.9 . . ?
N006 C00L H00L 120.5 . . ?
N006 C00L C0AA 119(4) . . ?
C0AA C00L H00L 120.5 . . ?
H00G C00M H00H 107.2 . . ?
C00N C00M H00G 107.9 . . ?
C00N C00M H00H 107.9 . . ?
C4 C00M H00G 107.9 . . ?
C4 C00M H00H 107.9 . . ?
C4 C00M C00N 117(3) . . ?
N008 C00N H00N 111.8 . . ?
C00M C00N N008 107(3) . . ?
C00M C00N H00N 111.8 . . ?
C2 C00N N008 106(3) . . ?
C2 C00N C00M 109(3) . . ?
C2 C00N H00N 111.8 . . ?
C009 C00O H00O 125.4 . . ?
C6 C00O C009 109(4) . . ?
C6 C00O H00O 125.4 . . ?
C00B C00P H00J 108.7 . . ?
C00B C00P H00K 108.7 . . ?
H00J C00P H00K 107.6 . . ?
C00R C00P C00B 114(3) . . ?
C00R C00P H00J 108.7 . . ?
C00R C00P H00K 108.7 . . ?
C00K C00R C00P 111(3) . . ?
C00K C00R H00M 109.4 . . ?
C00K C00R H00P 109.4 . . ?
C00P C00R H00M 109.4 . . ?
C00P C00R H00P 109.4 . . ?
H00M C00R H00P 108.0 . . ?
H00Q C00S H00R 109.5 . . ?
H00Q C00S H00S 109.5 . . ?
H00R C00S H00S 109.5 . . ?
C4 C00S H00Q 109.5 . . ?
C4 C00S H00R 109.5 . . ?
C4 C00S H00S 109.5 . . ?
N004 C1 C009 115(3) . . ?
N004 C1 H1 122.5 . . ?
C009 C1 H1 122.5 . . ?
N006 C2 C00N 117(3) . . ?
C1AA C2 N006 119(3) . . ?
C1AA C2 C00N 123(4) . . ?
N005 C3 H3 123.2 . . ?
N005 C3 C19 114(4) . . ?
C19 C3 H3 123.2 . . ?
O00C C4 C00M 115(4) . . ?
O00C C4 C00S 122(5) . . ?
C00S C4 C00M 121(5) . . ?
C00O C6 H6 117.8 . . ?
C19 C6 C00O 124(5) . . ?
C19 C6 H6 117.8 . . ?
C3 C19 H19 117.3 . . ?
C6 C19 C3 125(5) . . ?
C6 C19 H19 117.3 . . ?
C00E C1AA C2 115(5) . . ?
C00E C1AA H1AA 122.5 . . ?
C2 C1AA H1AA 122.5 . . ?
C00E C0AA C00L 110(4) . . ?
C00E C0AA H0AA 124.9 . . ?
C00L C0AA H0AA 124.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.938
_oxdiff_exptl_absorpt_empirical_full_min 0.375
####################################################################### 
# 
# 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_agrmor01_1a_vt_5_300_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343605'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O Se2'
_chemical_formula_sum            'C23 H26 Fe N6 O Se2'
_chemical_formula_weight         616.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9654(5)
_cell_length_b                   14.6855(7)
_cell_length_c                   9.9205(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.425(5)
_cell_angle_gamma                90
_cell_volume                     1295.19(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3161
_cell_measurement_temperature    299.95(10)
_cell_measurement_theta_max      19.2750
_cell_measurement_theta_min      3.1850
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.563
_exptl_absorpt_coefficient_mu    3.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21667
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.531
_diffrn_reflns_theta_min         2.774
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00   6.00   1.00   15.00    --  -22.71 -77.00 -60.00   43
  2  ω      4.00  42.00   1.00   15.00    --  -22.71  77.00  30.00   38
  3  ω      3.00  33.00   1.00   15.00    --  -22.71  77.00-180.00   30
  4  ω    -91.00  -8.00   1.00   15.00    --  -22.71 -38.00 120.00   83
  5  ω    -44.00  46.00   1.00   15.00    --  -22.71  57.00 150.00   90
  6  ω    -34.00   9.00   1.00   15.00    --  -22.71 -77.00  60.00   43
  7  ω    -41.00   9.00   1.00   15.00    --  -22.71 -77.00-180.00   50
  8  ω     17.00  67.00   1.00   15.00    --   23.49 -99.00-150.00   50
  9  ω      2.00  90.00   1.00   15.00    --   23.49  57.00 -60.00   88
 10  ω    -15.00  67.00   1.00   15.00    --   23.49 -99.00  30.00   82
 11  ω    -45.00  37.00   1.00   15.00    --   23.49 -57.00 -90.00   82
 12  ω      2.00  93.00   1.00   15.00    --   23.49  57.00  60.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0639440000
_diffrn_orient_matrix_UB_12      -0.0140381000
_diffrn_orient_matrix_UB_13      -0.0447269000
_diffrn_orient_matrix_UB_21      0.0465485000
_diffrn_orient_matrix_UB_22      -0.0272810000
_diffrn_orient_matrix_UB_23      -0.0363147000
_diffrn_orient_matrix_UB_31      -0.0100042000
_diffrn_orient_matrix_UB_32      -0.0373110000
_diffrn_orient_matrix_UB_33      0.0434099000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.870
_reflns_number_gt                3080
_reflns_number_total             7197
_reflns_odcompleteness_completeness 93.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.46
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1339
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N006-C1 = N006-C00S
 1.29 with sigma of 0.02
 N1-C7 = N007-C00J = N007-C00P = N1-C4
 1.34 with sigma of 0.02
 N006-C00S = N006-C1
 1.29 with sigma of 0.02
3. Others
 Fixed Sof: N007(0.5) C00J(0.5) C00L(0.5) H00L(0.5) C00P(0.5) H00P(0.5)
 C00S(0.5) H00S(0.5) C00W(0.5) H00X(0.5) C00X(0.5) H00Y(0.5) N1(0.5) C4(0.5)
 H4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) C8(0.5) H8(0.5) C1(0.5) H1(0.5)
4.a Ternary CH refined with riding coordinates:
 N005(H005), C00D(H00D), C00F(H00F), C00M(H00M)
4.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00K(H00C,H00E), C00N(H00H,H00J), C00O(H00K,H00N), C00V(H00V,
 H00W)
4.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00L(H00L), C00P(H00P), C00R(H00R), C00S(H00S),
 C00T(H00T), C00W(H00X), C00X(H00Y), C4(H4), C5(H5), C6(H6), C8(H8), C1(H1)
4.d Idealised Me refined as rotating group:
 C00U(H00O,H00Q,H00U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.21483(13) 0.41656(8) 0.27048(12) 0.0904(4) Uani 1 1 d . . . . .
Fe02 Fe 0.55612(14) 0.51195(10) 0.68582(13) 0.0602(4) Uani 1 1 d . . . . .
Se03 Se 0.70197(17) 0.18550(8) 0.74718(13) 0.0998(5) Uani 1 1 d . . . . .
N004 N 0.6558(9) 0.5332(5) 0.8950(8) 0.063(2) Uani 1 1 d . . . . .
N005 N 0.3656(8) 0.5460(5) 0.7982(7) 0.0513(18) Uani 1 1 d . . . . .
H005 H 0.273424 0.517950 0.752544 0.062 Uiso 1 1 calc R . . . .
N006 N 0.5161(9) 0.6476(6) 0.6389(8) 0.062(2) Uani 1 1 d D . . . .
N007 N 0.743(2) 0.5354(15) 0.608(2) 0.071(8) Uiso 0.5 1 d D . P A 1
C008 C 0.2031(17) 0.3770(9) 0.8936(14) 0.095(4) Uani 1 1 d . . . . .
O009 O 0.1151(11) 0.4323(8) 0.8474(12) 0.138(4) Uani 1 1 d . . . . .
N00A N 0.4159(10) 0.4747(6) 0.5115(9) 0.077(3) Uani 1 1 d . . . . .
C00B C 0.5609(11) 0.5254(6) 0.9885(9) 0.060(2) Uani 1 1 d . . . . .
C00C C 0.3379(12) 0.4524(7) 0.4174(11) 0.062(3) Uani 1 1 d . . . . .
C00D C 0.3715(10) 0.6858(7) 0.6652(9) 0.057(2) Uani 1 1 d . . . . .
H00D H 0.293779 0.660662 0.596824 0.068 Uiso 1 1 calc R . . . .
N00E N 0.6258(13) 0.3791(7) 0.7097(10) 0.100(3) Uani 1 1 d . . . . .
C00F C 0.3450(10) 0.6468(6) 0.8030(8) 0.055(2) Uani 1 1 d . . . . .
H00F H 0.421893 0.671588 0.872487 0.065 Uiso 1 1 calc R . . . .
C00G C 0.8017(13) 0.5427(8) 0.9372(12) 0.082(3) Uani 1 1 d . . . . .
H00G H 0.868441 0.546291 0.873007 0.098 Uiso 1 1 calc R . . . .
C00H C 0.1909(10) 0.6765(7) 0.8370(10) 0.070(3) Uani 1 1 d . . . . .
H00A H 0.113177 0.649634 0.771974 0.084 Uiso 1 1 calc R . . . .
H00B H 0.177342 0.654178 0.926602 0.084 Uiso 1 1 calc R . . . .
C00I C 0.8563(17) 0.5472(8) 1.0711(16) 0.099(4) Uani 1 1 d . . . . .
H00I H 0.959189 0.553688 1.096771 0.118 Uiso 1 1 calc R . . . .
C00J C 0.753(6) 0.624(2) 0.568(4) 0.064(11) Uani 0.5 1 d D . P A 1
C00K C 0.3689(12) 0.4063(7) 0.9372(11) 0.076(3) Uani 1 1 d . . . . .
H00C H 0.400170 0.383092 1.027978 0.091 Uiso 1 1 calc R . . . .
H00E H 0.431180 0.377118 0.876753 0.091 Uiso 1 1 calc R . . . .
C00L C 0.982(3) 0.507(2) 0.527(3) 0.098(9) Uiso 0.5 1 d . . P A 1
H00L H 1.058211 0.466264 0.515750 0.117 Uiso 0.5 1 calc R . P A 1
C00M C 0.4002(10) 0.5077(7) 0.9373(8) 0.059(2) Uani 1 1 d . . . . .
H00M H 0.336896 0.537917 0.997253 0.071 Uiso 1 1 calc R . . . .
C00N C 0.1735(14) 0.7791(8) 0.8341(12) 0.092(4) Uani 1 1 d . . . . .
H00H H 0.072874 0.795342 0.851633 0.110 Uiso 1 1 calc R . . . .
H00J H 0.244818 0.806153 0.904653 0.110 Uiso 1 1 calc R . . . .
C00O C 0.2004(13) 0.8152(7) 0.6986(12) 0.084(3) Uani 1 1 d . . . . .
H00K H 0.191378 0.880985 0.698831 0.100 Uiso 1 1 calc R . . . .
H00N H 0.123696 0.791554 0.629461 0.100 Uiso 1 1 calc R . . . .
C00P C 0.860(3) 0.4803(18) 0.592(2) 0.080(7) Uiso 0.5 1 d D . P A 1
H00P H 0.859233 0.421285 0.626025 0.096 Uiso 0.5 1 calc R . P A 1
C00Q C 0.6567(13) 0.3036(9) 0.7256(10) 0.075(3) Uani 1 1 d . . . . .
C00R C 0.6092(16) 0.5308(7) 1.1251(11) 0.087(4) Uani 1 1 d . . . . .
H00R H 0.542068 0.526833 1.189003 0.105 Uiso 1 1 calc R . . . .
C00S C 0.594(4) 0.701(3) 0.573(6) 0.049(9) Uani 0.5 1 d D . P A 2
H00S H 0.565846 0.760437 0.548020 0.059 Uiso 0.5 1 calc R . P A 2
C00T C 0.766(2) 0.5425(8) 1.1651(13) 0.102(5) Uani 1 1 d . . . . .
H00T H 0.803551 0.546936 1.256592 0.122 Uiso 1 1 calc R . . . .
C00U C 0.1637(17) 0.2815(9) 0.9152(16) 0.144(6) Uani 1 1 d . . . . .
H00O H 0.057115 0.273493 0.892275 0.217 Uiso 1 1 calc GR . . . .
H00Q H 0.192359 0.265595 1.008796 0.217 Uiso 1 1 calc GR . . . .
H00U H 0.215688 0.242947 0.858516 0.217 Uiso 1 1 calc GR . . . .
C00V C 0.3532(13) 0.7896(7) 0.6628(10) 0.073(3) Uani 1 1 d . . . . .
H00V H 0.430676 0.816987 0.727508 0.088 Uiso 1 1 calc R . . . .
H00W H 0.364597 0.812555 0.573062 0.088 Uiso 1 1 calc R . . . .
C00W C 0.987(2) 0.600(2) 0.478(2) 0.057(6) Uiso 0.5 1 d . . P A 1
H00X H 1.064416 0.621218 0.432635 0.068 Uiso 0.5 1 calc R . P A 1
C00X C 0.874(3) 0.6536(19) 0.502(3) 0.081(7) Uiso 0.5 1 d . . P A 1
H00Y H 0.874473 0.713971 0.474010 0.098 Uiso 0.5 1 calc R . P A 1
N1 N 0.752(2) 0.5685(15) 0.584(2) 0.042(5) Uiso 0.5 1 d D . P A 2
C4 C 0.874(2) 0.5228(16) 0.563(2) 0.062(6) Uiso 0.5 1 d D . P A 2
H4 H 0.880496 0.462612 0.592218 0.075 Uiso 0.5 1 calc R . P A 2
C5 C 0.969(3) 0.6498(17) 0.456(2) 0.071(7) Uiso 0.5 1 d . . P A 2
H5 H 1.043034 0.676551 0.411360 0.085 Uiso 0.5 1 calc R . P A 2
C6 C 0.989(3) 0.555(2) 0.502(2) 0.054(6) Uiso 0.5 1 d . . P A 2
H6 H 1.073102 0.521015 0.491146 0.064 Uiso 0.5 1 calc R . P A 2
C7 C 0.740(6) 0.656(2) 0.539(3) 0.049(8) Uani 0.5 1 d D . P A 2
C8 C 0.841(2) 0.7015(16) 0.478(2) 0.065(6) Uiso 0.5 1 d . . P A 2
H8 H 0.828169 0.762076 0.451201 0.078 Uiso 0.5 1 calc R . P A 2
C1 C 0.629(4) 0.678(3) 0.586(7) 0.079(16) Uani 0.5 1 d D . P A 1
H1 H 0.628944 0.738219 0.557449 0.095 Uiso 0.5 1 calc R . P A 1


_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
Se01 C00C 1.790(12) . ?
Fe02 N004 2.173(7) . ?
Fe02 N005 2.214(7) . ?
Fe02 N006 2.066(9) . ?
Fe02 N007 1.961(19) . ?
Fe02 N00A 2.075(10) . ?
Fe02 N00E 2.053(11) . ?
Fe02 N1 2.29(2) . ?
Se03 C00Q 1.788(13) . ?
N004 C00B 1.343(12) . ?
N004 C00G 1.328(12) . ?
N005 H005 0.9800 . ?
N005 C00F 1.493(10) . ?
N005 C00M 1.486(10) . ?
N006 C00D 1.467(11) . ?
N006 C00S 1.289(17) . ?
N006 C1 1.283(18) . ?
N007 C00J 1.36(2) . ?
N007 C00P 1.35(2) . ?
C008 O009 1.182(15) . ?
C008 C00K 1.553(17) . ?
C008 C00U 1.470(17) . ?
N00A C00C 1.140(11) . ?
C00B C00M 1.487(12) . ?
C00B C00R 1.371(13) . ?
C00D H00D 0.9800 . ?
C00D C00F 1.529(12) . ?
C00D C00V 1.533(13) . ?
N00E C00Q 1.149(12) . ?
C00F H00F 0.9800 . ?
C00F C00H 1.528(12) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.356(16) . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00H C00N 1.515(15) . ?
C00I H00I 0.9300 . ?
C00I C00T 1.316(18) . ?
C00J C00X 1.41(5) . ?
C00J C1 1.39(6) . ?
C00K H00C 0.9700 . ?
C00K H00E 0.9700 . ?
C00K C00M 1.515(14) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.39(3) . ?
C00L C00W 1.46(4) . ?
C00M H00M 0.9800 . ?
C00N H00H 0.9700 . ?
C00N H00J 0.9700 . ?
C00N C00O 1.493(14) . ?
C00O H00K 0.9700 . ?
C00O H00N 0.9700 . ?
C00O C00V 1.507(14) . ?
C00P H00P 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00T 1.417(17) . ?
C00S H00S 0.9300 . ?
C00S C7 1.54(6) . ?
C00T H00T 0.9300 . ?
C00U H00O 0.9600 . ?
C00U H00Q 0.9600 . ?
C00U H00U 0.9600 . ?
C00V H00V 0.9700 . ?
C00V H00W 0.9700 . ?
C00W H00X 0.9300 . ?
C00W C00X 1.33(3) . ?
C00X H00Y 0.9300 . ?
N1 C4 1.324(19) . ?
N1 C7 1.36(2) . ?
C4 H4 0.9300 . ?
C4 C6 1.35(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.46(4) . ?
C5 C8 1.42(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.33(5) . ?
C8 H8 0.9300 . ?
C1 H1 0.9300 . ?

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
N004 Fe02 N005 74.7(3) . . ?
N004 Fe02 N1 97.1(5) . . ?
N005 Fe02 N1 145.5(5) . . ?
N006 Fe02 N004 96.6(3) . . ?
N006 Fe02 N005 76.9(3) . . ?
N006 Fe02 N00A 89.9(3) . . ?
N006 Fe02 N1 70.8(6) . . ?
N007 Fe02 N004 94.7(6) . . ?
N007 Fe02 N005 155.6(6) . . ?
N007 Fe02 N006 82.8(7) . . ?
N007 Fe02 N00A 100.1(6) . . ?
N007 Fe02 N00E 87.1(7) . . ?
N00A Fe02 N004 164.5(4) . . ?
N00A Fe02 N005 93.2(3) . . ?
N00A Fe02 N1 98.3(5) . . ?
N00E Fe02 N004 86.9(3) . . ?
N00E Fe02 N005 113.6(4) . . ?
N00E Fe02 N006 169.6(4) . . ?
N00E Fe02 N00A 89.3(4) . . ?
N00E Fe02 N1 99.0(6) . . ?
C00B N004 Fe02 115.3(6) . . ?
C00G N004 Fe02 125.7(8) . . ?
C00G N004 C00B 118.6(8) . . ?
Fe02 N005 H005 109.4 . . ?
C00F N005 Fe02 110.3(5) . . ?
C00F N005 H005 109.4 . . ?
C00M N005 Fe02 107.4(5) . . ?
C00M N005 H005 109.4 . . ?
C00M N005 C00F 111.0(7) . . ?
C00D N006 Fe02 117.4(6) . . ?
C00S N006 Fe02 127.9(19) . . ?
C00S N006 C00D 114.1(19) . . ?
C1 N006 Fe02 108(2) . . ?
C1 N006 C00D 135(2) . . ?
C00J N007 Fe02 112(3) . . ?
C00P N007 Fe02 131.1(19) . . ?
C00P N007 C00J 117(3) . . ?
O009 C008 C00K 119.0(11) . . ?
O009 C008 C00U 123.4(14) . . ?
C00U C008 C00K 117.6(13) . . ?
C00C N00A Fe02 178.3(9) . . ?
N004 C00B C00M 116.9(7) . . ?
N004 C00B C00R 122.0(10) . . ?
C00R C00B C00M 121.1(10) . . ?
N00A C00C Se01 179.5(11) . . ?
N006 C00D H00D 107.4 . . ?
N006 C00D C00F 105.0(8) . . ?
N006 C00D C00V 118.3(8) . . ?
C00F C00D H00D 107.4 . . ?
C00F C00D C00V 111.0(7) . . ?
C00V C00D H00D 107.4 . . ?
C00Q N00E Fe02 175.9(11) . . ?
N005 C00F C00D 108.0(7) . . ?
N005 C00F H00F 108.2 . . ?
N005 C00F C00H 114.2(8) . . ?
C00D C00F H00F 108.2 . . ?
C00H C00F C00D 109.9(7) . . ?
C00H C00F H00F 108.2 . . ?
N004 C00G H00G 119.0 . . ?
N004 C00G C00I 122.0(12) . . ?
C00I C00G H00G 119.0 . . ?
C00F C00H H00A 109.2 . . ?
C00F C00H H00B 109.2 . . ?
H00A C00H H00B 107.9 . . ?
C00N C00H C00F 112.0(8) . . ?
C00N C00H H00A 109.2 . . ?
C00N C00H H00B 109.2 . . ?
C00G C00I H00I 119.6 . . ?
C00T C00I C00G 120.9(14) . . ?
C00T C00I H00I 119.6 . . ?
N007 C00J C00X 121(4) . . ?
N007 C00J C1 115(4) . . ?
C1 C00J C00X 123(3) . . ?
C008 C00K H00C 108.2 . . ?
C008 C00K H00E 108.2 . . ?
H00C C00K H00E 107.4 . . ?
C00M C00K C008 116.2(9) . . ?
C00M C00K H00C 108.2 . . ?
C00M C00K H00E 108.2 . . ?
C00P C00L H00L 120.6 . . ?
C00P C00L C00W 119(2) . . ?
C00W C00L H00L 120.6 . . ?
N005 C00M C00B 109.1(7) . . ?
N005 C00M C00K 110.8(8) . . ?
N005 C00M H00M 108.9 . . ?
C00B C00M C00K 110.1(8) . . ?
C00B C00M H00M 108.9 . . ?
C00K C00M H00M 108.9 . . ?
C00H C00N H00H 109.7 . . ?
C00H C00N H00J 109.7 . . ?
H00H C00N H00J 108.2 . . ?
C00O C00N C00H 110.0(8) . . ?
C00O C00N H00H 109.7 . . ?
C00O C00N H00J 109.7 . . ?
C00N C00O H00K 109.1 . . ?
C00N C00O H00N 109.1 . . ?
C00N C00O C00V 112.4(9) . . ?
H00K C00O H00N 107.9 . . ?
C00V C00O H00K 109.1 . . ?
C00V C00O H00N 109.1 . . ?
N007 C00P C00L 124(3) . . ?
N007 C00P H00P 118.2 . . ?
C00L C00P H00P 118.2 . . ?
N00E C00Q Se03 178.8(11) . . ?
C00B C00R H00R 121.4 . . ?
C00B C00R C00T 117.2(12) . . ?
C00T C00R H00R 121.4 . . ?
N006 C00S H00S 123.9 . . ?
N006 C00S C7 112(3) . . ?
C7 C00S H00S 123.9 . . ?
C00I C00T C00R 119.2(12) . . ?
C00I C00T H00T 120.4 . . ?
C00R C00T H00T 120.4 . . ?
C008 C00U H00O 109.5 . . ?
C008 C00U H00Q 109.5 . . ?
C008 C00U H00U 109.5 . . ?
H00O C00U H00Q 109.5 . . ?
H00O C00U H00U 109.5 . . ?
H00Q C00U H00U 109.5 . . ?
C00D C00V H00V 109.6 . . ?
C00D C00V H00W 109.6 . . ?
C00O C00V C00D 110.1(8) . . ?
C00O C00V H00V 109.6 . . ?
C00O C00V H00W 109.6 . . ?
H00V C00V H00W 108.2 . . ?
C00L C00W H00X 122.0 . . ?
C00X C00W C00L 116(2) . . ?
C00X C00W H00X 122.0 . . ?
C00J C00X H00Y 118.3 . . ?
C00W C00X C00J 123(3) . . ?
C00W C00X H00Y 118.3 . . ?
C4 N1 Fe02 125.6(18) . . ?
C4 N1 C7 117(3) . . ?
C7 N1 Fe02 117(2) . . ?
N1 C4 H4 117.0 . . ?
N1 C4 C6 126(2) . . ?
C6 C4 H4 117.0 . . ?
C6 C5 H5 119.2 . . ?
C8 C5 H5 119.2 . . ?
C8 C5 C6 122(2) . . ?
C4 C6 C5 114(2) . . ?
C4 C6 H6 122.9 . . ?
C5 C6 H6 122.9 . . ?
N1 C7 C00S 112(3) . . ?
C8 C7 C00S 122(2) . . ?
C8 C7 N1 126(4) . . ?
C5 C8 H8 122.8 . . ?
C7 C8 C5 114(2) . . ?
C7 C8 H8 122.8 . . ?
N006 C1 C00J 122(3) . . ?
N006 C1 H1 118.8 . . ?
C00J C1 H1 118.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.234
_oxdiff_exptl_absorpt_empirical_full_min 0.808
####################################################################### 
# 
# 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_agrmos1_8a_auto
_database_code_depnum_ccdc_archive 'CCDC 2343607'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O Se2'
_chemical_formula_sum            'C23 H26 Fe N6 O Se2'
_chemical_formula_weight         616.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.7851(6)
_cell_length_b                   14.3976(10)
_cell_length_c                   9.8896(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.260(7)
_cell_angle_gamma                90
_cell_volume                     1237.90(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1843
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      20.6610
_cell_measurement_theta_min      3.2150
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.493
_exptl_absorpt_coefficient_mu    3.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.1748
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11793
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.830
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00 -11.00   1.00   15.00    --  -22.55 -77.00 -60.00   27
  2  ω    -54.00  42.00   1.00   15.00    --  -22.55  77.00-150.00   96
  3  ω    -36.00  47.00   1.00   15.00    --  -22.55  57.00  60.00   83
  4  ω     -8.00  37.00   1.00   15.00    --   23.49  77.00-180.00   45
  5  ω     25.00  93.00   1.00   15.00    --   23.49  57.00  90.00   68
  6  ω      5.00  30.00   1.00   15.00    --   23.49  77.00-120.00   25
  7  ω    -46.00  45.00   1.00   15.00    --   23.49 -57.00 -60.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0243081000
_diffrn_orient_matrix_UB_12      0.0437978000
_diffrn_orient_matrix_UB_13      0.0217537000
_diffrn_orient_matrix_UB_21      0.0577474000
_diffrn_orient_matrix_UB_22      0.0221233000
_diffrn_orient_matrix_UB_23      -0.0318078000
_diffrn_orient_matrix_UB_31      -0.0522789000
_diffrn_orient_matrix_UB_32      0.0040599000
_diffrn_orient_matrix_UB_33      -0.0614029000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.844
_reflns_number_gt                3533
_reflns_number_total             6661
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Flack x determined using 973 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6661
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N005(H005), C00H(H00H), C00N(H00N), C00S(H00S)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00F(H00C,H00D), C00Q(H00E,H00F), C00V(H00J,H00Q), C00W(H00T,
 H00V)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O),
 C00P(H00P), C00R(H00R), C00U(H00U)
2.d Idealised Me refined as rotating group:
 C00X(H00W,H00X,H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.77044(13) 0.57418(9) 0.72918(12) 0.0411(4) Uani 1 1 d . . . . .
Se02 Se 0.31136(15) 0.81224(9) 0.24774(13) 0.0456(4) Uani 1 1 d . . . . .
Fe03 Fe 0.43764(17) 0.47999(12) 0.31094(15) 0.0287(4) Uani 1 1 d . . . . .
O004 O 0.8823(9) 0.5690(8) 0.1493(10) 0.065(3) Uani 1 1 d . . . . .
N005 N 0.6215(9) 0.4600(6) 0.2085(8) 0.025(2) Uani 1 1 d . . . . .
H005 H 0.714220 0.492769 0.256424 0.031 Uiso 1 1 calc R . . . .
N006 N 0.3321(10) 0.4608(6) 0.1220(9) 0.029(2) Uani 1 1 d . . . . .
N007 N 0.3960(10) 0.6127(7) 0.2811(9) 0.033(2) Uani 1 1 d . . . . .
N008 N 0.4704(10) 0.3542(7) 0.3594(9) 0.032(2) Uani 1 1 d . . . . .
N009 N 0.2555(11) 0.4593(8) 0.3995(9) 0.035(3) Uani 1 1 d . . . . .
N00A N 0.5661(10) 0.5153(6) 0.4807(10) 0.030(2) Uani 1 1 d . . . . .
C00B C 0.4160(12) 0.4754(8) 0.0207(11) 0.028(3) Uani 1 1 d . . . . .
C00C C 0.8110(12) 0.3302(8) 0.1748(11) 0.032(3) Uani 1 1 d . . . . .
H00A H 0.825323 0.354196 0.083639 0.038 Uiso 1 1 calc R . . . .
H00B H 0.889828 0.359130 0.243549 0.038 Uiso 1 1 calc R . . . .
C00D C 0.2428(14) 0.3711(10) 0.4484(12) 0.043(4) Uani 1 1 d . . . . .
C00E C 0.6451(13) 0.5386(8) 0.5790(12) 0.032(3) Uani 1 1 d . . . . .
C00F C 0.6218(12) 0.5985(8) 0.0583(11) 0.032(3) Uani 1 1 d . . . . .
H00C H 0.560069 0.632329 0.118587 0.038 Uiso 1 1 calc R . . . .
H00D H 0.588400 0.620204 -0.036307 0.038 Uiso 1 1 calc R . . . .
C00G C 0.1105(16) 0.4512(9) -0.0483(13) 0.046(4) Uani 1 1 d . . . . .
H00G H 0.002058 0.444783 -0.069790 0.055 Uiso 1 1 calc R . . . .
C00H C 0.6216(12) 0.3167(9) 0.3399(11) 0.029(3) Uani 1 1 d . . . . .
H00H H 0.700107 0.343271 0.412902 0.035 Uiso 1 1 calc R . . . .
C00I C 0.3547(14) 0.4750(8) -0.1142(11) 0.036(3) Uani 1 1 d . . . . .
H00I H 0.418699 0.483229 -0.182982 0.043 Uiso 1 1 calc R . . . .
C00J C 0.7927(15) 0.6247(9) 0.0994(14) 0.044(3) Uani 1 1 d . . . . .
C00K C 0.1403(14) 0.5185(10) 0.4127(12) 0.050(4) Uani 1 1 d . . . . .
H00K H 0.143817 0.579597 0.377112 0.060 Uiso 1 1 calc R . . . .
C00L C 0.1806(13) 0.4491(8) 0.0845(12) 0.037(3) Uani 1 1 d . . . . .
H00L H 0.118320 0.438659 0.154029 0.044 Uiso 1 1 calc R . . . .
C00M C 0.3730(13) 0.3148(10) 0.4288(11) 0.037(3) Uani 1 1 d . . . . .
H00M H 0.386913 0.253397 0.463695 0.045 Uiso 1 1 calc R . . . .
C00N C 0.6510(12) 0.3561(7) 0.2052(11) 0.028(3) Uani 1 1 d . . . . .
H00N H 0.573951 0.328471 0.131921 0.034 Uiso 1 1 calc R . . . .
C00O C 0.1993(16) 0.4627(9) -0.1489(13) 0.047(4) Uani 1 1 d . . . . .
H00O H 0.154138 0.462203 -0.242145 0.056 Uiso 1 1 calc R . . . .
C00P C 0.0145(15) 0.4923(12) 0.4779(14) 0.062(5) Uani 1 1 d . . . . .
H00P H -0.063589 0.536267 0.488183 0.074 Uiso 1 1 calc R . . . .
C00Q C 0.8312(14) 0.2272(8) 0.1778(12) 0.042(3) Uani 1 1 d . . . . .
H00E H 0.937619 0.211625 0.164008 0.051 Uiso 1 1 calc R . . . .
H00F H 0.759966 0.198877 0.102368 0.051 Uiso 1 1 calc R . . . .
C00R C 0.0039(16) 0.4034(12) 0.5266(14) 0.057(4) Uani 1 1 d . . . . .
H00R H -0.082164 0.384207 0.567807 0.068 Uiso 1 1 calc R . . . .
C00S C 0.5848(12) 0.4940(8) 0.0654(11) 0.033(3) Uani 1 1 d . . . . .
H00S H 0.646953 0.458635 0.005556 0.040 Uiso 1 1 calc R . . . .
C00T C 0.3620(13) 0.6909(9) 0.2661(11) 0.037(3) Uani 1 1 d . . . . .
C00U C 0.1236(15) 0.3431(11) 0.5134(12) 0.059(5) Uani 1 1 d . . . . .
H00U H 0.122760 0.282004 0.549640 0.071 Uiso 1 1 calc R . . . .
C00V C 0.7998(14) 0.1878(8) 0.3118(13) 0.046(4) Uani 1 1 d . . . . .
H00J H 0.877131 0.212223 0.385937 0.055 Uiso 1 1 calc R . . . .
H00Q H 0.811195 0.119470 0.309864 0.055 Uiso 1 1 calc R . . . .
C00W C 0.6400(14) 0.2115(8) 0.3430(12) 0.040(3) Uani 1 1 d . . . . .
H00T H 0.626409 0.187286 0.434156 0.048 Uiso 1 1 calc R . . . .
H00V H 0.561146 0.182669 0.274108 0.048 Uiso 1 1 calc R . . . .
C00X C 0.8303(16) 0.7226(9) 0.0725(15) 0.071(5) Uani 1 1 d . . . . .
H00W H 0.761852 0.763869 0.114713 0.106 Uiso 1 1 calc GR . . . .
H00X H 0.816636 0.733535 -0.026335 0.106 Uiso 1 1 calc GR . . . .
H00Y H 0.937299 0.735314 0.111241 0.106 Uiso 1 1 calc GR . . . .


_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
Se01 C00E 1.792(12) . ?
Se02 C00T 1.805(13) . ?
Fe03 N005 2.047(9) . ?
Fe03 N006 1.982(8) . ?
Fe03 N007 1.960(10) . ?
Fe03 N008 1.884(10) . ?
Fe03 N009 1.955(11) . ?
Fe03 N00A 1.951(9) . ?
O004 C00J 1.182(14) . ?
N005 H005 1.0000 . ?
N005 C00N 1.519(13) . ?
N005 C00S 1.488(12) . ?
N006 C00B 1.343(13) . ?
N006 C00L 1.340(13) . ?
N007 C00T 1.168(13) . ?
N008 C00H 1.472(14) . ?
N008 C00M 1.301(13) . ?
N009 C00D 1.370(16) . ?
N009 C00K 1.343(15) . ?
N00A C00E 1.160(12) . ?
C00B C00I 1.365(13) . ?
C00B C00S 1.510(13) . ?
C00C H00A 0.9900 . ?
C00C H00B 0.9900 . ?
C00C C00N 1.526(14) . ?
C00C C00Q 1.493(15) . ?
C00D C00M 1.438(16) . ?
C00D C00U 1.366(16) . ?
C00F H00C 0.9900 . ?
C00F H00D 0.9900 . ?
C00F C00J 1.545(16) . ?
C00F C00S 1.542(15) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.369(14) . ?
C00G C00O 1.360(17) . ?
C00H H00H 1.0000 . ?
C00H C00N 1.505(14) . ?
C00H C00W 1.523(16) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.370(15) . ?
C00J C00X 1.481(17) . ?
C00K H00K 0.9500 . ?
C00K C00P 1.409(17) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 1.0000 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00R 1.375(19) . ?
C00Q H00E 0.9900 . ?
C00Q H00F 0.9900 . ?
C00Q C00V 1.502(15) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.385(18) . ?
C00S H00S 1.0000 . ?
C00U H00U 0.9500 . ?
C00V H00J 0.9900 . ?
C00V H00Q 0.9900 . ?
C00V C00W 1.519(16) . ?
C00W H00T 0.9900 . ?
C00W H00V 0.9900 . ?
C00X H00W 0.9800 . ?
C00X H00X 0.9800 . ?
C00X H00Y 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
N006 Fe03 N005 79.0(4) . . ?
N007 Fe03 N005 101.9(4) . . ?
N007 Fe03 N006 86.7(4) . . ?
N008 Fe03 N005 83.6(4) . . ?
N008 Fe03 N006 98.1(4) . . ?
N008 Fe03 N007 173.4(4) . . ?
N008 Fe03 N009 81.1(4) . . ?
N008 Fe03 N00A 89.0(4) . . ?
N009 Fe03 N005 162.9(4) . . ?
N009 Fe03 N006 95.7(4) . . ?
N009 Fe03 N007 93.9(4) . . ?
N00A Fe03 N005 93.6(3) . . ?
N00A Fe03 N006 169.1(4) . . ?
N00A Fe03 N007 87.0(4) . . ?
N00A Fe03 N009 93.6(4) . . ?
Fe03 N005 H005 110.2 . . ?
C00N N005 Fe03 107.4(6) . . ?
C00N N005 H005 110.2 . . ?
C00S N005 Fe03 110.2(6) . . ?
C00S N005 H005 110.2 . . ?
C00S N005 C00N 108.5(8) . . ?
C00B N006 Fe03 116.7(7) . . ?
C00L N006 Fe03 126.2(9) . . ?
C00L N006 C00B 116.3(9) . . ?
C00T N007 Fe03 175.6(10) . . ?
C00H N008 Fe03 115.3(8) . . ?
C00M N008 Fe03 117.8(9) . . ?
C00M N008 C00H 125.6(11) . . ?
C00D N009 Fe03 114.4(9) . . ?
C00K N009 Fe03 128.6(10) . . ?
C00K N009 C00D 117.0(12) . . ?
C00E N00A Fe03 177.6(9) . . ?
N006 C00B C00I 123.2(10) . . ?
N006 C00B C00S 115.5(9) . . ?
C00I C00B C00S 121.3(11) . . ?
H00A C00C H00B 108.1 . . ?
C00N C00C H00A 109.6 . . ?
C00N C00C H00B 109.6 . . ?
C00Q C00C H00A 109.6 . . ?
C00Q C00C H00B 109.6 . . ?
C00Q C00C C00N 110.4(10) . . ?
N009 C00D C00M 111.7(12) . . ?
C00U C00D N009 123.1(13) . . ?
C00U C00D C00M 125.2(15) . . ?
N00A C00E Se01 178.9(10) . . ?
H00C C00F H00D 107.5 . . ?
C00J C00F H00C 108.4 . . ?
C00J C00F H00D 108.4 . . ?
C00S C00F H00C 108.4 . . ?
C00S C00F H00D 108.4 . . ?
C00S C00F C00J 115.4(9) . . ?
C00L C00G H00G 120.7 . . ?
C00O C00G H00G 120.7 . . ?
C00O C00G C00L 118.6(13) . . ?
N008 C00H H00H 107.8 . . ?
N008 C00H C00N 104.5(9) . . ?
N008 C00H C00W 117.3(10) . . ?
C00N C00H H00H 107.8 . . ?
C00N C00H C00W 111.2(10) . . ?
C00W C00H H00H 107.8 . . ?
C00B C00I H00I 120.5 . . ?
C00B C00I C00O 118.9(12) . . ?
C00O C00I H00I 120.5 . . ?
O004 C00J C00F 120.5(12) . . ?
O004 C00J C00X 124.7(13) . . ?
C00X C00J C00F 114.8(11) . . ?
N009 C00K H00K 119.1 . . ?
N009 C00K C00P 121.7(14) . . ?
C00P C00K H00K 119.1 . . ?
N006 C00L C00G 123.7(13) . . ?
N006 C00L H00L 118.1 . . ?
C00G C00L H00L 118.1 . . ?
N008 C00M C00D 114.9(12) . . ?
N008 C00M H00M 122.6 . . ?
C00D C00M H00M 122.6 . . ?
N005 C00N C00C 114.2(9) . . ?
N005 C00N H00N 107.9 . . ?
C00C C00N H00N 107.9 . . ?
C00H C00N N005 107.5(9) . . ?
C00H C00N C00C 111.3(9) . . ?
C00H C00N H00N 107.9 . . ?
C00G C00O C00I 119.2(12) . . ?
C00G C00O H00O 120.4 . . ?
C00I C00O H00O 120.4 . . ?
C00K C00P H00P 119.8 . . ?
C00R C00P C00K 120.5(14) . . ?
C00R C00P H00P 119.8 . . ?
C00C C00Q H00E 109.5 . . ?
C00C C00Q H00F 109.5 . . ?
C00C C00Q C00V 110.9(10) . . ?
H00E C00Q H00F 108.1 . . ?
C00V C00Q H00E 109.5 . . ?
C00V C00Q H00F 109.5 . . ?
C00P C00R H00R 121.3 . . ?
C00P C00R C00U 117.4(15) . . ?
C00U C00R H00R 121.3 . . ?
N005 C00S C00B 106.8(9) . . ?
N005 C00S C00F 110.3(9) . . ?
N005 C00S H00S 109.5 . . ?
C00B C00S C00F 111.3(9) . . ?
C00B C00S H00S 109.5 . . ?
C00F C00S H00S 109.5 . . ?
N007 C00T Se02 178.4(10) . . ?
C00D C00U C00R 120.2(16) . . ?
C00D C00U H00U 119.9 . . ?
C00R C00U H00U 119.9 . . ?
C00Q C00V H00J 109.0 . . ?
C00Q C00V H00Q 109.0 . . ?
C00Q C00V C00W 112.8(10) . . ?
H00J C00V H00Q 107.8 . . ?
C00W C00V H00J 109.0 . . ?
C00W C00V H00Q 109.0 . . ?
C00H C00W H00T 110.0 . . ?
C00H C00W H00V 110.0 . . ?
C00V C00W C00H 108.5(10) . . ?
C00V C00W H00T 110.0 . . ?
C00V C00W H00V 110.0 . . ?
H00T C00W H00V 108.4 . . ?
C00J C00X H00W 109.5 . . ?
C00J C00X H00X 109.5 . . ?
C00J C00X H00Y 109.5 . . ?
H00W C00X H00X 109.5 . . ?
H00W C00X H00Y 109.5 . . ?
H00X C00X H00Y 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# 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_agrmos_01sa_vt_3_200_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343611'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2022-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O S2'
_chemical_formula_sum            'C23 H26 Fe N6 O S2'
_chemical_formula_weight         522.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9560(5)
_cell_length_b                   14.5794(8)
_cell_length_c                   9.6812(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.444(5)
_cell_angle_gamma                90
_cell_volume                     1256.12(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    199.90(14)
_cell_measurement_theta_max      22.2370
_cell_measurement_theta_min      3.2390
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12244
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.795
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.90(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  28.00   1.00    5.00    --  -21.11 -19.00 -60.00  123
  2  ω    -53.00  21.00   1.00    5.00    --  -21.11  77.00 -30.00   74
  3  ω    -24.00  46.00   1.00    5.00    --  -21.11  57.00 120.00   70
  4  ω    -10.00  42.00   1.00    5.00    --   21.90  77.00-150.00   52
  5  ω     14.00  79.00   1.00    5.00    --   21.90  57.00 120.00   65
  6  ω    -10.00  42.00   1.00    5.00    --   21.90  77.00 -30.00   52
  7  ω    -10.00  16.00   1.00    5.00    --   21.90  77.00 150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0789061000
_diffrn_orient_matrix_UB_12      0.0057318000
_diffrn_orient_matrix_UB_13      0.0031687000
_diffrn_orient_matrix_UB_21      -0.0095394000
_diffrn_orient_matrix_UB_22      0.0482840000
_diffrn_orient_matrix_UB_23      -0.0033557000
_diffrn_orient_matrix_UB_31      0.0051143000
_diffrn_orient_matrix_UB_32      0.0019831000
_diffrn_orient_matrix_UB_33      0.0736198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.852
_reflns_number_gt                4121
_reflns_number_total             6340
_reflns_odcompleteness_completeness 90.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.73
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1370 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6340
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N007(0.5) C00K(0.5) H00K(0.5) C00Q(0.5) C00R(0.5) H00R(0.5)
 C00U(0.5) H00U(0.5) C00V(0.5) H00V(0.5) C00X(0.5) H00Y(0.5) C1(0.5) H1(0.5)
 N2(0.5) C3(0.5) H3(0.5) C4(0.5) C6(0.5) H6(0.5) C10(0.5) H10(0.5) C0AA(0.5)
 H0AA(0.5)
3.a Ternary CH refined with riding coordinates:
 N006(H006), C00B(H00B), C00G(H00G), C00J(H00J)
3.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00C), C00H(H00D,H00E), C00I(H00F,H00H), C00O(H00I,H00L), C00P(H00O,
 H00P)
3.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00N(H00N), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00X(H00Y), C1(H1), C3(H3), C6(H6), C10(H10),
 C0AA(H0AA)
3.d Idealised Me refined as rotating group:
 C00W(H00Q,H00W,H00X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.45131(8) 0.50208(6) 0.31400(7) 0.0448(2) Uani 1 1 d . . . . .
S002 S 0.78523(19) 0.40846(13) 0.72194(15) 0.0664(5) Uani 1 1 d . . . . .
S003 S 0.2924(2) 0.18593(13) 0.25200(19) 0.0783(6) Uani 1 1 d . . . . .
N004 N 0.3558(5) 0.5233(3) 0.0965(4) 0.0457(11) Uani 1 1 d . . . . .
N005 N 0.4881(5) 0.6433(3) 0.3620(4) 0.0446(11) Uani 1 1 d . . . . .
N006 N 0.6449(4) 0.5404(3) 0.1976(4) 0.0369(9) Uani 1 1 d . . . . .
H006 H 0.738995 0.512907 0.245672 0.044 Uiso 1 1 calc R . . . .
N007 N 0.2487(10) 0.5633(9) 0.4127(10) 0.032(2) Uiso 0.5 1 d . . P A 1
O008 O 0.8982(6) 0.4255(4) 0.1462(6) 0.0969(17) Uani 1 1 d . . . . .
N009 N 0.5942(5) 0.4673(3) 0.4927(5) 0.0534(12) Uani 1 1 d . . . . .
C00A C 0.8074(8) 0.3702(5) 0.1032(7) 0.0635(17) Uani 1 1 d . . . . .
C00B C 0.6625(5) 0.6425(3) 0.1933(5) 0.0368(11) Uani 1 1 d . . . . .
H00B H 0.584390 0.667392 0.121131 0.044 Uiso 1 1 calc R . . . .
N00C N 0.3776(7) 0.3681(4) 0.2893(5) 0.0699(16) Uani 1 1 d . . . . .
C00D C 0.6448(6) 0.3984(4) 0.0588(5) 0.0513(14) Uani 1 1 d . . . . .
H00A H 0.613934 0.373012 -0.034940 0.062 Uiso 1 1 calc R . . . .
H00C H 0.580071 0.370108 0.123462 0.062 Uiso 1 1 calc R . . . .
C00E C 0.4536(6) 0.5195(4) 0.0012(5) 0.0447(13) Uani 1 1 d . . . . .
C00F C 0.6723(6) 0.4429(4) 0.5898(6) 0.0457(13) Uani 1 1 d . . . . .
C00G C 0.6328(6) 0.6810(4) 0.3343(5) 0.0422(12) Uani 1 1 d . . . . .
H00G H 0.710893 0.654957 0.405483 0.051 Uiso 1 1 calc R . . . .
C00H C 0.8333(8) 0.7769(5) 0.1641(6) 0.0646(17) Uani 1 1 d . . . . .
H00D H 0.936340 0.794206 0.146398 0.077 Uiso 1 1 calc R . . . .
H00E H 0.761838 0.805464 0.091177 0.077 Uiso 1 1 calc R . . . .
C00I C 0.8034(7) 0.8121(4) 0.3041(6) 0.0606(16) Uani 1 1 d . . . . .
H00F H 0.811801 0.879764 0.305280 0.073 Uiso 1 1 calc R . . . .
H00H H 0.880298 0.787403 0.375969 0.073 Uiso 1 1 calc R . . . .
C00J C 0.6163(5) 0.5013(4) 0.0550(4) 0.0407(10) Uani 1 1 d . . . . .
H00J H 0.683549 0.531469 -0.007230 0.049 Uiso 1 1 calc R . . . .
C00K C 0.4030(17) 0.6974(11) 0.4268(15) 0.044(4) Uiso 0.5 1 d . . P A 1
H00K H 0.428591 0.758635 0.453530 0.052 Uiso 0.5 1 calc R . P A 1
C00L C 0.3417(7) 0.2922(5) 0.2721(6) 0.0547(15) Uani 1 1 d . . . . .
C00M C 0.4084(7) 0.5269(4) -0.1392(5) 0.0556(15) Uani 1 1 d . . . . .
H00M H 0.480014 0.526253 -0.204535 0.067 Uiso 1 1 calc R . . . .
C00N C 0.2589(8) 0.5353(4) -0.1826(6) 0.0671(19) Uani 1 1 d . . . . .
H00N H 0.225431 0.540318 -0.278975 0.081 Uiso 1 1 calc R . . . .
C00O C 0.6500(7) 0.7850(4) 0.3386(6) 0.0520(14) Uani 1 1 d . . . . .
H00I H 0.572374 0.813300 0.271024 0.062 Uiso 1 1 calc R . . . .
H00L H 0.635300 0.807755 0.432488 0.062 Uiso 1 1 calc R . . . .
C00P C 0.8167(7) 0.6727(4) 0.1566(6) 0.0539(15) Uani 1 1 d . . . . .
H00O H 0.896087 0.643936 0.221920 0.065 Uiso 1 1 calc R . . . .
H00P H 0.829988 0.651589 0.061576 0.065 Uiso 1 1 calc R . . . .
C00Q C 0.2645(13) 0.6523(8) 0.4530(11) 0.033(3) Uiso 0.5 1 d . . P A 1
C00R C 0.1274(11) 0.5139(8) 0.4320(10) 0.032(2) Uiso 0.5 1 d . . P A 1
H00R H 0.121726 0.451780 0.402334 0.038 Uiso 0.5 1 calc R . P A 1
C00S C 0.2095(7) 0.5310(4) 0.0519(6) 0.0610(17) Uani 1 1 d . . . . .
H00S H 0.139280 0.532761 0.118422 0.073 Uiso 1 1 calc R . . . .
C00T C 0.1569(8) 0.5364(4) -0.0875(7) 0.0671(19) Uani 1 1 d . . . . .
H00T H 0.052291 0.540783 -0.116625 0.081 Uiso 1 1 calc R . . . .
C00U C 0.0099(12) 0.5512(11) 0.4941(11) 0.032(2) Uiso 0.5 1 d . . P A 1
H00U H -0.077341 0.516235 0.505513 0.039 Uiso 0.5 1 calc R . P A 1
C00V C 0.1548(15) 0.6950(10) 0.5200(13) 0.051(3) Uiso 0.5 1 d . . P A 1
H00V H 0.166790 0.756611 0.551225 0.062 Uiso 0.5 1 calc R . P A 1
C00W C 0.8423(10) 0.2725(5) 0.0853(9) 0.101(3) Uani 1 1 d . . . . .
H00Q H 0.834452 0.257838 -0.014051 0.152 Uiso 1 1 calc GR . . . .
H00W H 0.771094 0.234723 0.130106 0.152 Uiso 1 1 calc GR . . . .
H00X H 0.944754 0.259857 0.127920 0.152 Uiso 1 1 calc GR . . . .
C00X C 0.0239(13) 0.6443(9) 0.5409(11) 0.045(3) Uiso 0.5 1 d . . P A 1
H00Y H -0.053933 0.671949 0.585576 0.053 Uiso 0.5 1 calc R . P A 1
C1 C 0.0133(15) 0.5074(14) 0.4710(13) 0.069(4) Uiso 0.5 1 d . . P A 2
H1 H -0.068379 0.467431 0.481944 0.082 Uiso 0.5 1 calc R . P A 2
N2 N 0.2545(11) 0.5314(7) 0.3936(10) 0.042(3) Uiso 0.5 1 d . . P A 2
C3 C 0.0099(14) 0.5995(12) 0.5193(13) 0.046(3) Uiso 0.5 1 d . . P A 2
H3 H -0.071889 0.620863 0.565052 0.055 Uiso 0.5 1 calc R . P A 2
C4 C 0.2457(14) 0.6201(12) 0.4364(13) 0.041(3) Uiso 0.5 1 d . . P A 2
C6 C 0.1360(17) 0.4753(10) 0.4077(14) 0.057(4) Uiso 0.5 1 d . . P A 2
H6 H 0.136537 0.414046 0.374292 0.069 Uiso 0.5 1 calc R . P A 2
C10 C 0.1286(17) 0.6577(11) 0.4983(14) 0.059(4) Uiso 0.5 1 d . . P A 2
H10 H 0.128872 0.720356 0.525384 0.071 Uiso 0.5 1 calc R . P A 2
C0AA C 0.3794(19) 0.6764(11) 0.4166(16) 0.050(5) Uiso 0.5 1 d . . P A 2
H0AA H 0.382957 0.738707 0.445695 0.060 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N004 2.204(4) . ?
Fe01 N005 2.128(5) . ?
Fe01 N006 2.242(4) . ?
Fe01 N007 2.322(11) . ?
Fe01 N009 2.096(5) . ?
Fe01 N00C 2.067(6) . ?
Fe01 N2 2.046(10) . ?
S002 C00F 1.619(6) . ?
S003 C00L 1.616(7) . ?
N004 C00E 1.343(6) . ?
N004 C00S 1.337(7) . ?
N005 C00G 1.459(6) . ?
N005 C00K 1.306(15) . ?
N005 C0AA 1.255(16) . ?
N006 C00B 1.497(6) . ?
N006 C00J 1.490(5) . ?
N007 C00Q 1.357(16) . ?
N007 C00R 1.334(14) . ?
O008 C00A 1.187(8) . ?
N009 C00F 1.162(7) . ?
C00A C00D 1.527(8) . ?
C00A C00W 1.473(9) . ?
C00B C00G 1.527(6) . ?
C00B C00P 1.529(7) . ?
N00C C00L 1.160(7) . ?
C00D C00J 1.522(8) . ?
C00E C00J 1.514(7) . ?
C00E C00M 1.379(7) . ?
C00G C00O 1.524(8) . ?
C00H C00I 1.501(8) . ?
C00H C00P 1.527(8) . ?
C00I C00O 1.502(8) . ?
C00K C00Q 1.45(2) . ?
C00M C00N 1.363(8) . ?
C00N C00T 1.368(9) . ?
C00Q C00V 1.385(16) . ?
C00R C00U 1.381(16) . ?
C00S C00T 1.380(8) . ?
C00U C00X 1.432(17) . ?
C00V C00X 1.419(18) . ?
C1 C3 1.42(2) . ?
C1 C6 1.40(2) . ?
N2 C4 1.363(18) . ?
N2 C6 1.359(16) . ?
C3 C10 1.39(2) . ?
C4 C10 1.378(19) . ?
C4 C0AA 1.48(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 Fe01 N006 73.98(15) . . ?
N004 Fe01 N007 95.8(3) . . ?
N005 Fe01 N004 96.13(16) . . ?
N005 Fe01 N006 76.04(15) . . ?
N005 Fe01 N007 69.3(3) . . ?
N006 Fe01 N007 142.6(3) . . ?
N009 Fe01 N004 163.42(18) . . ?
N009 Fe01 N005 89.37(17) . . ?
N009 Fe01 N006 92.31(16) . . ?
N009 Fe01 N007 100.7(3) . . ?
N00C Fe01 N004 86.40(18) . . ?
N00C Fe01 N005 168.3(2) . . ?
N00C Fe01 N006 115.63(19) . . ?
N00C Fe01 N007 99.0(4) . . ?
N00C Fe01 N009 91.38(19) . . ?
N2 Fe01 N004 94.1(3) . . ?
N2 Fe01 N005 80.5(3) . . ?
N2 Fe01 N006 152.2(3) . . ?
N2 Fe01 N009 102.2(3) . . ?
N2 Fe01 N00C 87.9(3) . . ?
C00E N004 Fe01 115.9(3) . . ?
C00S N004 Fe01 125.6(4) . . ?
C00S N004 C00E 118.2(4) . . ?
C00G N005 Fe01 116.3(3) . . ?
C00K N005 Fe01 127.2(8) . . ?
C00K N005 C00G 116.0(8) . . ?
C0AA N005 Fe01 110.8(8) . . ?
C0AA N005 C00G 132.7(9) . . ?
C00B N006 Fe01 110.6(3) . . ?
C00J N006 Fe01 108.0(3) . . ?
C00J N006 C00B 111.2(4) . . ?
C00Q N007 Fe01 115.2(7) . . ?
C00R N007 Fe01 122.4(9) . . ?
C00R N007 C00Q 122.4(11) . . ?
C00F N009 Fe01 176.2(5) . . ?
O008 C00A C00D 120.7(6) . . ?
O008 C00A C00W 123.5(7) . . ?
C00W C00A C00D 115.8(7) . . ?
N006 C00B C00G 108.1(4) . . ?
N006 C00B C00P 113.2(4) . . ?
C00G C00B C00P 110.8(4) . . ?
C00L N00C Fe01 176.9(6) . . ?
C00J C00D C00A 115.1(5) . . ?
N004 C00E C00J 116.6(4) . . ?
N004 C00E C00M 122.1(5) . . ?
C00M C00E C00J 121.2(5) . . ?
N009 C00F S002 178.2(5) . . ?
N005 C00G C00B 105.9(4) . . ?
N005 C00G C00O 117.3(5) . . ?
C00O C00G C00B 111.3(4) . . ?
C00I C00H C00P 110.9(5) . . ?
C00H C00I C00O 111.8(5) . . ?
N006 C00J C00D 110.1(4) . . ?
N006 C00J C00E 108.1(4) . . ?
C00E C00J C00D 109.5(4) . . ?
N005 C00K C00Q 111.5(12) . . ?
N00C C00L S003 178.6(6) . . ?
C00N C00M C00E 118.7(6) . . ?
C00M C00N C00T 120.0(5) . . ?
C00I C00O C00G 110.3(5) . . ?
C00H C00P C00B 111.2(5) . . ?
N007 C00Q C00K 116.5(11) . . ?
N007 C00Q C00V 120.5(12) . . ?
C00V C00Q C00K 122.9(12) . . ?
N007 C00R C00U 121.4(11) . . ?
N004 C00S C00T 122.4(6) . . ?
C00N C00T C00S 118.5(6) . . ?
C00R C00U C00X 117.9(10) . . ?
C00Q C00V C00X 118.3(13) . . ?
C00V C00X C00U 119.5(11) . . ?
C6 C1 C3 120.4(14) . . ?
C4 N2 Fe01 113.3(8) . . ?
C6 N2 Fe01 128.9(9) . . ?
C6 N2 C4 117.9(11) . . ?
C10 C3 C1 118.8(13) . . ?
N2 C4 C10 125.6(14) . . ?
N2 C4 C0AA 114.2(12) . . ?
C10 C4 C0AA 120.1(16) . . ?
N2 C6 C1 120.3(14) . . ?
C4 C10 C3 116.8(15) . . ?
N005 C0AA C4 121.2(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.301
_oxdiff_exptl_absorpt_empirical_full_min 0.554
####################################################################### 
# 
# 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_agrmos01sc_vt_1_130_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343615'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O S2'
_chemical_formula_sum            'C23 H0.50 Fe N6 O S2'
_chemical_formula_weight         496.76
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9004(4)
_cell_length_b                   14.5127(8)
_cell_length_c                   9.6200(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.242(4)
_cell_angle_gamma                90
_cell_volume                     1235.24(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2389
_cell_measurement_temperature    132(4)
_cell_measurement_theta_max      21.9970
_cell_measurement_theta_min      3.2650
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             493
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10926
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.864
_diffrn_reflns_theta_min         2.807
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      132(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  48.00   1.00   25.00    --  -21.11  57.00 -60.00   77
  2  ω    -10.00  42.00   1.00   25.00    --   21.90  77.00  30.00   52
  3  ω      0.00  81.00   1.00   25.00    --   21.90  57.00  90.00   81
  4  ω     -9.00  65.00   1.00   25.00    --   21.90 -99.00-120.00   74
  5  ω      1.00  91.00   1.00   25.00    --   21.90  57.00-180.00   90
  6  ω      7.00  53.00   1.00   25.00    --   21.90 -77.00 -30.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0329224000
_diffrn_orient_matrix_UB_12      -0.0432425000
_diffrn_orient_matrix_UB_13      0.0194331000
_diffrn_orient_matrix_UB_21      -0.0599834000
_diffrn_orient_matrix_UB_22      -0.0093120000
_diffrn_orient_matrix_UB_23      0.0408471000
_diffrn_orient_matrix_UB_31      -0.0418231000
_diffrn_orient_matrix_UB_32      -0.0207459000
_diffrn_orient_matrix_UB_33      -0.0587880000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.827
_reflns_number_gt                3786
_reflns_number_total             6147
_reflns_odcompleteness_completeness 89.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.80
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 1153 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00N-N006 = N006-C19
 1.29 with sigma of 0.02
 N009-C00M = N5-C6 = N009-C00U = N5-C10
 1.24 with sigma of 0.02
 N006-C19 = N006-C00N
 1.29 with sigma of 0.02
3. Others
 Fixed Sof: N009(0.5) C00M(0.5) C00N(0.5) H00N(0.5) C00T(0.5) H00T(0.5)
 C00U(0.5) H00U(0.5) C00W(0.5) H00X(0.5) C00X(0.5) H00Y(0.5) C3(0.5) H3(0.5)
 C4(0.5) H4(0.5) N5(0.5) C6(0.5) C10(0.5) H10(0.5) C13(0.5) H13(0.5) C19(0.5)
 H19(0.5)
4.a Ternary CH refined with riding coordinates:
 N007(H007), C00D(H00D), C00H(H00H), C00J(H00J)
4.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00I(H00C,H00E), C00L(H00G,H00I), C00P(H00L,H00M), C00R(H00P,
 H00Q)
4.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00K(H00K), C00N(H00N), C00O(H00O), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00X), C00X(H00Y), C3(H3), C4(H4), C10(H10), C13(H13),
 C19(H19)
4.d Idealised Me refined as rotating group:
 C00V(H00R,H00V,H00W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.55226(9) 0.49449(7) 0.68688(8) 0.0381(2) Uani 1 1 d . . . . .
S002 S 0.2199(2) 0.59047(16) 0.27898(18) 0.0591(6) Uani 1 1 d . . . . .
S003 S 0.7005(3) 0.81294(15) 0.7497(2) 0.0686(6) Uani 1 1 d . . . . .
O004 O 0.1016(6) 0.5757(4) 0.8531(6) 0.0771(18) Uani 1 1 d . . . . .
N005 N 0.6481(5) 0.4745(4) 0.8998(5) 0.0388(13) Uani 1 1 d . . . . .
N006 N 0.5172(6) 0.3575(4) 0.6385(5) 0.0415(14) Uani 1 1 d D . . . .
N007 N 0.3588(5) 0.4619(3) 0.8001(4) 0.0339(12) Uani 1 1 d . . . . .
H007 H 0.265686 0.490774 0.751138 0.041 Uiso 1 1 calc R . . . .
N008 N 0.4140(6) 0.5302(4) 0.5087(6) 0.0471(15) Uani 1 1 d . . . . .
N009 N 0.752(3) 0.4406(13) 0.591(4) 0.033(5) Uani 0.5 1 d D . P A 2
C00A C 0.1927(9) 0.6313(6) 0.8979(8) 0.053(2) Uani 1 1 d . . . . .
C00B C 0.5507(7) 0.4814(4) 0.9963(6) 0.0366(14) Uani 1 1 d . . . . .
N00C N 0.6198(8) 0.6283(4) 0.7117(6) 0.0623(19) Uani 1 1 d . . . . .
C00D C 0.3377(7) 0.3590(4) 0.8055(6) 0.0352(15) Uani 1 1 d . . . . .
H00D H 0.414710 0.333748 0.879074 0.042 Uiso 1 1 calc R . . . .
C00E C 0.3335(8) 0.5547(5) 0.4117(8) 0.0448(18) Uani 1 1 d . . . . .
C00F C 0.5984(8) 0.4755(5) 1.1383(6) 0.0474(18) Uani 1 1 d . . . . .
H00F H 0.527149 0.477854 1.204889 0.057 Uiso 1 1 calc R . . . .
C00G C 0.1631(9) 0.2252(5) 0.8352(7) 0.059(2) Uani 1 1 d . . . . .
H00A H 0.233939 0.196486 0.909214 0.070 Uiso 1 1 calc R . . . .
H00B H 0.058956 0.208517 0.852556 0.070 Uiso 1 1 calc R . . . .
C00H C 0.3695(7) 0.3190(5) 0.6643(6) 0.0381(15) Uani 1 1 d . . . . .
H00H H 0.292289 0.345114 0.591702 0.046 Uiso 1 1 calc R . . . .
C00I C 0.3565(8) 0.6040(5) 0.9420(6) 0.0486(18) Uani 1 1 d . . . . .
H00C H 0.386804 0.629004 1.036665 0.058 Uiso 1 1 calc R . . . .
H00E H 0.421267 0.633474 0.877341 0.058 Uiso 1 1 calc R . . . .
C00J C 0.3876(6) 0.5002(5) 0.9442(5) 0.0372(14) Uani 1 1 d . . . . .
H00J H 0.320402 0.469011 1.006536 0.045 Uiso 1 1 calc R . . . .
C00K C 0.7965(7) 0.4669(5) 0.9433(7) 0.0499(19) Uani 1 1 d . . . . .
H00K H 0.866141 0.463570 0.875290 0.060 Uiso 1 1 calc R . . . .
C00L C 0.3504(8) 0.2147(5) 0.6613(7) 0.0473(18) Uani 1 1 d . . . . .
H00G H 0.366437 0.191072 0.567491 0.057 Uiso 1 1 calc R . . . .
H00I H 0.426890 0.186191 0.730489 0.057 Uiso 1 1 calc R . . . .
C00M C 0.7430(15) 0.3528(9) 0.5458(13) 0.021(3) Uiso 0.5 1 d D . P A 2
C00N C 0.596(3) 0.306(2) 0.566(2) 0.033(6) Uani 0.5 1 d D . P A 2
H00N H 0.566003 0.247141 0.529575 0.040 Uiso 0.5 1 calc R . P A 2
C00O C 0.7493(9) 0.4663(5) 1.1813(7) 0.059(2) Uani 1 1 d . . . . .
H00O H 0.783500 0.461538 1.278071 0.070 Uiso 1 1 calc R . . . .
C00P C 0.1943(8) 0.1888(5) 0.6946(7) 0.055(2) Uani 1 1 d . . . . .
H00L H 0.118446 0.213912 0.621505 0.066 Uiso 1 1 calc R . . . .
H00M H 0.184443 0.120849 0.693849 0.066 Uiso 1 1 calc R . . . .
C00Q C 0.6524(9) 0.7057(6) 0.7286(7) 0.053(2) Uani 1 1 d . . . . .
C00R C 0.1814(8) 0.3295(5) 0.8411(7) 0.0478(19) Uani 1 1 d . . . . .
H00P H 0.166614 0.351502 0.936047 0.057 Uiso 1 1 calc R . . . .
H00Q H 0.102847 0.358319 0.774158 0.057 Uiso 1 1 calc R . . . .
C00S C 0.8514(9) 0.4638(5) 1.0835(8) 0.059(2) Uani 1 1 d . . . . .
H00S H 0.956851 0.460094 1.111649 0.071 Uiso 1 1 calc R . . . .
C00T C 0.9941(17) 0.4533(14) 0.5055(14) 0.032(3) Uiso 0.5 1 d . . P A 2
H00T H 1.081502 0.488942 0.494197 0.039 Uiso 0.5 1 calc R . P A 2
C00U C 0.8749(13) 0.4890(11) 0.5697(12) 0.031(3) Uiso 0.5 1 d D . P A 2
H00U H 0.880975 0.551270 0.600518 0.038 Uiso 0.5 1 calc R . P A 2
C00V C 0.1577(10) 0.7299(6) 0.9168(9) 0.081(3) Uani 1 1 d . . . . .
H00R H 0.228549 0.767891 0.870616 0.122 Uiso 1 1 calc GR . . . .
H00V H 0.167029 0.744521 1.016840 0.122 Uiso 1 1 calc GR . . . .
H00W H 0.054194 0.742592 0.875504 0.122 Uiso 1 1 calc GR . . . .
C00W C 0.8501(16) 0.3081(12) 0.4780(15) 0.045(4) Uiso 0.5 1 d . . P A 2
H00X H 0.837663 0.246064 0.447322 0.054 Uiso 0.5 1 calc R . P A 2
C00X C 0.9795(16) 0.3600(11) 0.4567(13) 0.040(3) Uiso 0.5 1 d . . P A 2
H00Y H 1.057255 0.333103 0.409896 0.049 Uiso 0.5 1 calc R . P A 2
C3 C 0.9870(18) 0.5017(15) 0.5307(16) 0.060(4) Uiso 0.5 1 d . . P A 1
H3 H 1.066788 0.544035 0.521460 0.071 Uiso 0.5 1 calc R . P A 1
C4 C 0.9965(17) 0.4097(14) 0.4808(16) 0.039(4) Uiso 0.5 1 d . . P A 1
H4 H 1.081417 0.390069 0.436742 0.047 Uiso 0.5 1 calc R . P A 1
N5 N 0.745(3) 0.4721(14) 0.603(4) 0.046(7) Uani 0.5 1 d D . P A 1
C6 C 0.757(2) 0.3863(15) 0.566(2) 0.049(5) Uiso 0.5 1 d D . P A 1
C10 C 0.8595(19) 0.5297(13) 0.5935(17) 0.055(4) Uiso 0.5 1 d D . P A 1
H10 H 0.854734 0.590450 0.629345 0.066 Uiso 0.5 1 calc R . P A 1
C13 C 0.8789(19) 0.3492(13) 0.4980(16) 0.052(4) Uiso 0.5 1 d . . P A 1
H13 H 0.879527 0.287095 0.466810 0.062 Uiso 0.5 1 calc R . P A 1
C19 C 0.631(2) 0.323(2) 0.586(3) 0.049(9) Uani 0.5 1 d D . P A 1
H19 H 0.634185 0.259319 0.562394 0.059 Uiso 0.5 1 calc R . P A 1


_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
Fe01 N005 2.151(4) . ?
Fe01 N006 2.058(6) . ?
Fe01 N007 2.187(5) . ?
Fe01 N008 2.065(6) . ?
Fe01 N009 2.24(2) . ?
Fe01 N00C 2.039(7) . ?
Fe01 N5 2.00(3) . ?
S002 C00E 1.625(8) . ?
S003 C00Q 1.621(9) . ?
O004 C00A 1.191(9) . ?
N005 C00B 1.341(7) . ?
N005 C00K 1.346(7) . ?
N006 C00H 1.474(8) . ?
N006 C00N 1.283(15) . ?
N006 C19 1.279(16) . ?
N007 H007 1.0000 . ?
N007 C00D 1.506(7) . ?
N007 C00J 1.490(7) . ?
N008 C00E 1.168(8) . ?
N009 C00M 1.345(19) . ?
N009 C00U 1.331(19) . ?
C00A C00I 1.525(10) . ?
C00A C00V 1.480(10) . ?
C00B C00F 1.388(7) . ?
C00B C00J 1.508(8) . ?
N00C C00Q 1.167(9) . ?
C00D H00D 1.0000 . ?
C00D C00H 1.532(8) . ?
C00D C00R 1.529(8) . ?
C00F H00F 0.9500 . ?
C00F C00O 1.368(9) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C00G C00P 1.505(9) . ?
C00G C00R 1.523(10) . ?
C00H H00H 1.0000 . ?
C00H C00L 1.523(9) . ?
C00I H00C 0.9900 . ?
C00I H00E 0.9900 . ?
C00I C00J 1.531(10) . ?
C00J H00J 1.0000 . ?
C00K H00K 0.9500 . ?
C00K C00S 1.385(9) . ?
C00L H00G 0.9900 . ?
C00L H00I 0.9900 . ?
C00L C00P 1.506(9) . ?
C00M C00N 1.50(3) . ?
C00M C00W 1.375(19) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00S 1.377(11) . ?
C00P H00L 0.9900 . ?
C00P H00M 0.9900 . ?
C00R H00P 0.9900 . ?
C00R H00Q 0.9900 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00U 1.39(2) . ?
C00T C00X 1.43(2) . ?
C00U H00U 0.9500 . ?
C00V H00R 0.9800 . ?
C00V H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00W H00X 0.9500 . ?
C00W C00X 1.41(2) . ?
C00X H00Y 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.43(2) . ?
C3 C10 1.40(2) . ?
C4 H4 0.9500 . ?
C4 C13 1.39(2) . ?
N5 C6 1.30(2) . ?
N5 C10 1.33(2) . ?
C6 C13 1.43(2) . ?
C6 C19 1.48(4) . ?
C10 H10 0.9500 . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?

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
N005 Fe01 N007 75.43(18) . . ?
N005 Fe01 N009 95.5(10) . . ?
N006 Fe01 N005 96.9(2) . . ?
N006 Fe01 N007 78.20(19) . . ?
N006 Fe01 N008 89.6(2) . . ?
N006 Fe01 N009 71.1(5) . . ?
N007 Fe01 N009 146.8(5) . . ?
N008 Fe01 N005 164.4(2) . . ?
N008 Fe01 N007 92.15(19) . . ?
N008 Fe01 N009 100.0(10) . . ?
N00C Fe01 N005 86.3(2) . . ?
N00C Fe01 N006 169.1(3) . . ?
N00C Fe01 N007 112.7(2) . . ?
N00C Fe01 N008 90.0(2) . . ?
N00C Fe01 N009 98.3(5) . . ?
N5 Fe01 N005 95.3(11) . . ?
N5 Fe01 N006 82.4(6) . . ?
N5 Fe01 N007 157.2(7) . . ?
N5 Fe01 N008 99.7(11) . . ?
N5 Fe01 N00C 86.9(6) . . ?
C00B N005 Fe01 115.5(4) . . ?
C00B N005 C00K 118.5(5) . . ?
C00K N005 Fe01 125.5(4) . . ?
C00H N006 Fe01 116.4(4) . . ?
C00N N006 Fe01 127.4(14) . . ?
C00N N006 C00H 115.0(14) . . ?
C19 N006 Fe01 111.3(14) . . ?
C19 N006 C00H 132.3(15) . . ?
Fe01 N007 H007 109.4 . . ?
C00D N007 Fe01 109.9(4) . . ?
C00D N007 H007 109.4 . . ?
C00J N007 Fe01 108.5(3) . . ?
C00J N007 H007 109.4 . . ?
C00J N007 C00D 110.3(5) . . ?
C00E N008 Fe01 176.3(6) . . ?
C00M N009 Fe01 116.0(12) . . ?
C00U N009 Fe01 125.5(13) . . ?
C00U N009 C00M 118.4(18) . . ?
O004 C00A C00I 121.1(7) . . ?
O004 C00A C00V 123.7(8) . . ?
C00V C00A C00I 115.2(8) . . ?
N005 C00B C00F 121.6(6) . . ?
N005 C00B C00J 117.0(5) . . ?
C00F C00B C00J 121.3(6) . . ?
C00Q N00C Fe01 176.9(7) . . ?
N007 C00D H00D 108.0 . . ?
N007 C00D C00H 108.0(5) . . ?
N007 C00D C00R 113.9(5) . . ?
C00H C00D H00D 108.0 . . ?
C00R C00D H00D 108.0 . . ?
C00R C00D C00H 110.6(5) . . ?
N008 C00E S002 178.7(7) . . ?
C00B C00F H00F 120.4 . . ?
C00O C00F C00B 119.3(6) . . ?
C00O C00F H00F 120.4 . . ?
H00A C00G H00B 108.1 . . ?
C00P C00G H00A 109.5 . . ?
C00P C00G H00B 109.5 . . ?
C00P C00G C00R 110.7(6) . . ?
C00R C00G H00A 109.5 . . ?
C00R C00G H00B 109.5 . . ?
N006 C00H C00D 105.1(5) . . ?
N006 C00H H00H 107.2 . . ?
N006 C00H C00L 118.2(5) . . ?
C00D C00H H00H 107.2 . . ?
C00L C00H C00D 111.3(5) . . ?
C00L C00H H00H 107.2 . . ?
C00A C00I H00C 108.5 . . ?
C00A C00I H00E 108.5 . . ?
C00A C00I C00J 115.2(6) . . ?
H00C C00I H00E 107.5 . . ?
C00J C00I H00C 108.5 . . ?
C00J C00I H00E 108.5 . . ?
N007 C00J C00B 107.7(5) . . ?
N007 C00J C00I 110.0(5) . . ?
N007 C00J H00J 109.6 . . ?
C00B C00J C00I 110.4(5) . . ?
C00B C00J H00J 109.6 . . ?
C00I C00J H00J 109.6 . . ?
N005 C00K H00K 118.8 . . ?
N005 C00K C00S 122.4(7) . . ?
C00S C00K H00K 118.8 . . ?
C00H C00L H00G 109.6 . . ?
C00H C00L H00I 109.6 . . ?
H00G C00L H00I 108.1 . . ?
C00P C00L C00H 110.4(6) . . ?
C00P C00L H00G 109.6 . . ?
C00P C00L H00I 109.6 . . ?
N009 C00M C00N 114.3(14) . . ?
N009 C00M C00W 125.2(16) . . ?
C00W C00M C00N 120.3(14) . . ?
N006 C00N C00M 110(2) . . ?
N006 C00N H00N 125.0 . . ?
C00M C00N H00N 125.0 . . ?
C00F C00O H00O 120.2 . . ?
C00F C00O C00S 119.7(6) . . ?
C00S C00O H00O 120.2 . . ?
C00G C00P C00L 111.6(6) . . ?
C00G C00P H00L 109.3 . . ?
C00G C00P H00M 109.3 . . ?
C00L C00P H00L 109.3 . . ?
C00L C00P H00M 109.3 . . ?
H00L C00P H00M 108.0 . . ?
N00C C00Q S003 178.7(8) . . ?
C00D C00R H00P 109.3 . . ?
C00D C00R H00Q 109.3 . . ?
C00G C00R C00D 111.5(6) . . ?
C00G C00R H00P 109.3 . . ?
C00G C00R H00Q 109.3 . . ?
H00P C00R H00Q 108.0 . . ?
C00K C00S H00S 120.8 . . ?
C00O C00S C00K 118.4(7) . . ?
C00O C00S H00S 120.8 . . ?
C00U C00T H00T 121.5 . . ?
C00U C00T C00X 116.9(14) . . ?
C00X C00T H00T 121.5 . . ?
N009 C00U C00T 123.3(17) . . ?
N009 C00U H00U 118.4 . . ?
C00T C00U H00U 118.4 . . ?
C00A C00V H00R 109.5 . . ?
C00A C00V H00V 109.5 . . ?
C00A C00V H00W 109.5 . . ?
H00R C00V H00V 109.5 . . ?
H00R C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?
C00M C00W H00X 122.1 . . ?
C00M C00W C00X 115.9(15) . . ?
C00X C00W H00X 122.1 . . ?
C00T C00X H00Y 119.9 . . ?
C00W C00X C00T 120.3(14) . . ?
C00W C00X H00Y 119.9 . . ?
C4 C3 H3 120.1 . . ?
C10 C3 H3 120.1 . . ?
C10 C3 C4 119.7(16) . . ?
C3 C4 H4 120.7 . . ?
C13 C4 C3 118.7(15) . . ?
C13 C4 H4 120.7 . . ?
C6 N5 Fe01 111.3(18) . . ?
C6 N5 C10 120(3) . . ?
C10 N5 Fe01 128.6(17) . . ?
N5 C6 C13 125(2) . . ?
N5 C6 C19 118(2) . . ?
C13 C6 C19 116.8(18) . . ?
C3 C10 H10 119.7 . . ?
N5 C10 C3 120.7(19) . . ?
N5 C10 H10 119.7 . . ?
C4 C13 C6 115.8(18) . . ?
C4 C13 H13 122.1 . . ?
C6 C13 H13 122.1 . . ?
N006 C19 C6 117(2) . . ?
N006 C19 H19 121.6 . . ?
C6 C19 H19 121.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.236
_oxdiff_exptl_absorpt_empirical_full_min 0.772
####################################################################### 
# 
# 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_agrmos01sc_auto
_database_code_depnum_ccdc_archive 'CCDC 2343614'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O S2'
_chemical_formula_sum            'C23 H26 Fe N6 O S2'
_chemical_formula_weight         522.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8517(3)
_cell_length_b                   14.4554(5)
_cell_length_c                   9.5844(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.324(3)
_cell_angle_gamma                90
_cell_volume                     1218.91(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2368
_cell_measurement_temperature    92(3)
_cell_measurement_theta_max      22.0790
_cell_measurement_theta_min      3.2790
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8677
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.734
_diffrn_reflns_theta_min         2.974
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      92(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00   7.00   1.00   20.00    --  -15.98 -77.00-120.00   49
  2  ω    -90.00 -33.00   1.00   20.00    --  -15.98 -19.00   0.00   57
  3  ω    -37.00  64.00   1.00   20.00    --   16.91 -19.00  30.00  101
  4  ω     -2.00  86.00   1.00   20.00    --   16.91  57.00-150.00   88
  5  ω    -13.00  42.00   1.00   20.00    --   16.91  77.00  90.00   55
  6  ω    -42.00 -11.00   1.00   20.00    --   16.91 -77.00  60.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0343434000
_diffrn_orient_matrix_UB_12      -0.0432748000
_diffrn_orient_matrix_UB_13      0.0184434000
_diffrn_orient_matrix_UB_21      -0.0594582000
_diffrn_orient_matrix_UB_22      -0.0103572000
_diffrn_orient_matrix_UB_23      0.0414549000
_diffrn_orient_matrix_UB_31      -0.0421963000
_diffrn_orient_matrix_UB_32      -0.0207256000
_diffrn_orient_matrix_UB_33      -0.0590329000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.798
_reflns_number_gt                3446
_reflns_number_total             4813
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 1064 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N00A(0.5) C00M(0.5) H00M(0.5) C00R(0.5) H00R(0.5) C00S(0.5)
 C1(0.5) H1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) C0AA(0.5) H0AA(0.5) C2AA(0.5)
 H2AA(0.5) C1AA(0.5) H1AA(0.5) N5(0.5) C6(0.5) C9(0.5) H9(0.5) C18(0.5) H18(0.5)
3.a Ternary CH refined with riding coordinates:
 N008(H008), C00B(H00B), C00F(H00F), C00N(H00N)
3.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00C), C00G(H00D,H00E), C00J(H00G,H00H), C00K(H00J,H00K), C00O(H00L,
 H00O)
3.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C1(H1), C2(H2), C3(H3), C0AA(H0AA), C2AA(H2AA), C1AA(H1AA), C9(H9), C18(H18)
3.d Idealised Me refined as rotating group:
 C00V(H00S,H00U,H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.55487(10) 0.49118(8) 0.68774(9) 0.0341(3) Uani 1 1 d . . . . .
S002 S 0.2256(2) 0.58717(16) 0.28034(19) 0.0538(6) Uani 1 1 d . . . . .
S003 S 0.6958(3) 0.81071(15) 0.7502(2) 0.0605(6) Uani 1 1 d . . . . .
O004 O 0.1032(6) 0.5750(4) 0.8540(6) 0.0663(17) Uani 1 1 d . . . . .
N005 N 0.6512(6) 0.4727(4) 0.8954(5) 0.0341(14) Uani 1 1 d . . . . .
N006 N 0.5217(7) 0.3573(4) 0.6399(6) 0.0389(16) Uani 1 1 d . . . . .
N007 N 0.4220(7) 0.5259(4) 0.5100(6) 0.0402(16) Uani 1 1 d . . . . .
N008 N 0.3626(6) 0.4629(4) 0.7982(5) 0.0324(14) Uani 1 1 d . . . . .
H008 H 0.270104 0.492864 0.748364 0.039 Uiso 1 1 calc R . . . .
C009 C 0.1950(11) 0.6313(6) 0.9006(8) 0.049(2) Uani 1 1 d . . . . .
N00A N 0.7449(15) 0.4759(12) 0.6102(13) 0.039(5) Uiso 0.5 1 d . . P A 1
C00B C 0.3390(7) 0.3604(5) 0.8034(6) 0.0350(17) Uani 1 1 d . . . . .
H00B H 0.415240 0.334795 0.878198 0.042 Uiso 1 1 calc R . . . .
C00C C 0.5547(7) 0.4814(5) 0.9944(6) 0.0354(16) Uani 1 1 d . . . . .
N00D N 0.6132(9) 0.6246(5) 0.7142(6) 0.057(2) Uani 1 1 d . . . . .
C00E C 0.3601(8) 0.6039(5) 0.9443(7) 0.0428(19) Uani 1 1 d . . . . .
H00A H 0.425314 0.635113 0.881039 0.051 Uiso 1 1 calc R . . . .
H00C H 0.390217 0.627067 1.040543 0.051 Uiso 1 1 calc R . . . .
C00F C 0.3727(8) 0.3197(5) 0.6637(6) 0.0350(17) Uani 1 1 d . . . . .
H00F H 0.296558 0.346098 0.589538 0.042 Uiso 1 1 calc R . . . .
C00G C 0.1622(9) 0.2270(6) 0.8326(8) 0.054(2) Uani 1 1 d . . . . .
H00D H 0.232161 0.198247 0.907965 0.065 Uiso 1 1 calc R . . . .
H00E H 0.056888 0.210738 0.848673 0.065 Uiso 1 1 calc R . . . .
C00H C 0.3410(9) 0.5507(5) 0.4131(8) 0.043(2) Uani 1 1 d . . . . .
C00I C 0.6030(8) 0.4765(6) 1.1343(7) 0.0448(19) Uani 1 1 d . . . . .
H00I H 0.532039 0.479371 1.201638 0.054 Uiso 1 1 calc R . . . .
C00J C 0.1814(8) 0.3319(5) 0.8382(7) 0.042(2) Uani 1 1 d . . . . .
H00G H 0.166173 0.354301 0.933200 0.051 Uiso 1 1 calc R . . . .
H00H H 0.103114 0.360950 0.770310 0.051 Uiso 1 1 calc R . . . .
C00K C 0.1955(9) 0.1898(5) 0.6919(7) 0.050(2) Uani 1 1 d . . . . .
H00J H 0.119922 0.214783 0.617596 0.060 Uiso 1 1 calc R . . . .
H00K H 0.185222 0.121597 0.691742 0.060 Uiso 1 1 calc R . . . .
C00L C 0.6469(9) 0.7020(6) 0.7305(7) 0.047(2) Uani 1 1 d . . . . .
C00M C 0.603(2) 0.3043(13) 0.5702(18) 0.029(5) Uiso 0.5 1 d . . P A 2
H00M H 0.576066 0.243301 0.540093 0.035 Uiso 0.5 1 calc R . P A 2
C00N C 0.3909(7) 0.5001(5) 0.9413(6) 0.0349(16) Uani 1 1 d . . . . .
H00N H 0.323693 0.467820 1.003043 0.042 Uiso 1 1 calc R . . . .
C00O C 0.3535(9) 0.2153(5) 0.6593(7) 0.0434(19) Uani 1 1 d . . . . .
H00L H 0.369822 0.191964 0.564968 0.052 Uiso 1 1 calc R . . . .
H00O H 0.430023 0.186216 0.728791 0.052 Uiso 1 1 calc R . . . .
C00P C 0.7993(8) 0.4633(5) 0.9373(7) 0.048(2) Uani 1 1 d . . . . .
H00P H 0.867571 0.457159 0.867954 0.057 Uiso 1 1 calc R . . . .
C00Q C 0.7569(10) 0.4673(5) 1.1770(7) 0.057(3) Uani 1 1 d . . . . .
H00Q H 0.792689 0.464459 1.274087 0.069 Uiso 1 1 calc R . . . .
C00R C 0.855(2) 0.5332(12) 0.5934(17) 0.041(4) Uiso 0.5 1 d . . P A 1
H00R H 0.846205 0.595184 0.624413 0.050 Uiso 0.5 1 calc R . P A 1
C00S C 0.7632(17) 0.3872(15) 0.5640(16) 0.028(4) Uiso 0.5 1 d . . P A 1
C00T C 0.8579(9) 0.4622(6) 1.0774(8) 0.056(2) Uani 1 1 d . . . . .
H00T H 0.964228 0.458000 1.104047 0.067 Uiso 1 1 calc R . . . .
C00V C 0.1577(11) 0.7303(6) 0.9185(9) 0.077(3) Uani 1 1 d . . . . .
H00S H 0.227838 0.768741 0.871384 0.116 Uiso 1 1 calc GR . . . .
H00U H 0.167240 0.745488 1.018698 0.116 Uiso 1 1 calc GR . . . .
H00V H 0.053174 0.742044 0.877134 0.116 Uiso 1 1 calc GR . . . .
C1 C 0.9851(19) 0.5086(13) 0.5324(16) 0.041(4) Uiso 0.5 1 d . . P A 1
H1 H 1.063798 0.552442 0.524936 0.049 Uiso 0.5 1 calc R . P A 1
C2 C 0.9984(16) 0.4137(13) 0.4798(15) 0.025(3) Uiso 0.5 1 d . . P A 1
H2 H 1.083518 0.394935 0.434391 0.030 Uiso 0.5 1 calc R . P A 1
C3 C 0.8841(19) 0.3543(12) 0.4988(16) 0.040(4) Uiso 0.5 1 d . . P A 1
H3 H 0.887007 0.291824 0.468304 0.048 Uiso 0.5 1 calc R . P A 1
C0AA C 0.8766(16) 0.4953(14) 0.5721(14) 0.036(4) Uiso 0.5 1 d . . P A 2
H0AA H 0.882878 0.557049 0.606215 0.043 Uiso 0.5 1 calc R . P A 2
C2AA C 0.983(2) 0.3637(13) 0.4572(16) 0.048(5) Uiso 0.5 1 d . . P A 2
H2AA H 1.061829 0.337595 0.410612 0.058 Uiso 0.5 1 calc R . P A 2
C1AA C 0.997(2) 0.4593(16) 0.5068(17) 0.035(4) Uiso 0.5 1 d . . P A 2
H1AA H 1.084953 0.495269 0.495146 0.042 Uiso 0.5 1 calc R . P A 2
N5 N 0.7506(15) 0.4448(12) 0.5883(15) 0.027(4) Uiso 0.5 1 d . . P A 2
C6 C 0.7425(17) 0.3523(11) 0.5444(14) 0.023(4) Uiso 0.5 1 d . . P A 2
C9 C 0.8566(19) 0.3098(14) 0.4761(17) 0.050(4) Uiso 0.5 1 d . . P A 2
H9 H 0.848005 0.247536 0.444455 0.059 Uiso 0.5 1 calc R . P A 2
C18 C 0.634(2) 0.3258(14) 0.582(2) 0.039(6) Uiso 0.5 1 d . . P A 1
H18 H 0.634357 0.263466 0.550763 0.047 Uiso 0.5 1 calc R . P A 1


_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
Fe01 N005 2.094(5) . ?
Fe01 N006 2.003(6) . ?
Fe01 N007 2.024(6) . ?
Fe01 N008 2.141(5) . ?
Fe01 N00A 1.925(13) . ?
Fe01 N00D 2.005(7) . ?
Fe01 N5 2.173(15) . ?
S002 C00H 1.629(9) . ?
S003 C00L 1.635(9) . ?
O004 C009 1.201(9) . ?
N005 C00C 1.351(8) . ?
N005 C00P 1.335(8) . ?
N006 C00F 1.467(8) . ?
N006 C00M 1.286(19) . ?
N006 C18 1.27(2) . ?
N007 C00H 1.166(8) . ?
N008 C00B 1.498(8) . ?
N008 C00N 1.469(7) . ?
C009 C00E 1.527(11) . ?
C009 C00V 1.482(11) . ?
N00A C00R 1.30(2) . ?
N00A C00S 1.37(2) . ?
C00B C00F 1.523(8) . ?
C00B C00J 1.526(9) . ?
C00C C00I 1.363(8) . ?
C00C C00N 1.507(8) . ?
N00D C00L 1.164(9) . ?
C00E C00N 1.526(10) . ?
C00F C00O 1.518(10) . ?
C00G C00J 1.525(10) . ?
C00G C00K 1.511(9) . ?
C00I C00Q 1.385(10) . ?
C00K C00O 1.512(9) . ?
C00M C6 1.46(2) . ?
C00P C00T 1.385(9) . ?
C00Q C00T 1.380(10) . ?
C00R C1 1.39(2) . ?
C00S C3 1.38(2) . ?
C00S C18 1.47(2) . ?
C1 C2 1.47(2) . ?
C2 C3 1.36(2) . ?
C0AA C1AA 1.40(2) . ?
C0AA N5 1.36(2) . ?
C2AA C1AA 1.46(2) . ?
C2AA C9 1.39(2) . ?
N5 C6 1.40(2) . ?
C6 C9 1.40(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N005 Fe01 N008 76.6(2) . . ?
N005 Fe01 N5 96.7(4) . . ?
N006 Fe01 N005 97.4(2) . . ?
N006 Fe01 N007 89.4(2) . . ?
N006 Fe01 N008 79.9(2) . . ?
N006 Fe01 N00D 170.9(3) . . ?
N006 Fe01 N5 72.8(5) . . ?
N007 Fe01 N005 165.9(2) . . ?
N007 Fe01 N008 92.5(2) . . ?
N007 Fe01 N5 97.2(4) . . ?
N008 Fe01 N5 150.9(4) . . ?
N00A Fe01 N005 94.0(4) . . ?
N00A Fe01 N006 85.0(5) . . ?
N00A Fe01 N007 98.9(4) . . ?
N00A Fe01 N008 160.9(5) . . ?
N00A Fe01 N00D 86.3(5) . . ?
N00D Fe01 N005 86.0(2) . . ?
N00D Fe01 N007 89.2(2) . . ?
N00D Fe01 N008 109.2(3) . . ?
N00D Fe01 N5 98.4(5) . . ?
C00C N005 Fe01 115.7(4) . . ?
C00P N005 Fe01 125.6(5) . . ?
C00P N005 C00C 118.3(5) . . ?
C00F N006 Fe01 115.7(4) . . ?
C00M N006 Fe01 128.2(10) . . ?
C00M N006 C00F 115.0(10) . . ?
C18 N006 Fe01 110.1(10) . . ?
C18 N006 C00F 133.8(11) . . ?
C00H N007 Fe01 175.2(6) . . ?
C00B N008 Fe01 109.1(4) . . ?
C00N N008 Fe01 109.2(4) . . ?
C00N N008 C00B 110.0(5) . . ?
O004 C009 C00E 120.9(8) . . ?
O004 C009 C00V 123.1(9) . . ?
C00V C009 C00E 115.9(8) . . ?
C00R N00A Fe01 132.2(14) . . ?
C00R N00A C00S 116.0(14) . . ?
C00S N00A Fe01 111.8(11) . . ?
N008 C00B C00F 108.2(5) . . ?
N008 C00B C00J 114.1(6) . . ?
C00F C00B C00J 111.1(5) . . ?
N005 C00C C00I 122.1(6) . . ?
N005 C00C C00N 116.0(5) . . ?
C00I C00C C00N 121.8(6) . . ?
C00L N00D Fe01 179.5(7) . . ?
C00N C00E C009 114.7(7) . . ?
N006 C00F C00B 105.1(5) . . ?
N006 C00F C00O 117.6(6) . . ?
C00O C00F C00B 112.1(6) . . ?
C00K C00G C00J 110.7(6) . . ?
N007 C00H S002 178.4(7) . . ?
C00C C00I C00Q 119.2(7) . . ?
C00G C00J C00B 111.2(6) . . ?
C00G C00K C00O 111.9(6) . . ?
N00D C00L S003 178.8(8) . . ?
N006 C00M C6 109.6(15) . . ?
N008 C00N C00C 108.0(5) . . ?
N008 C00N C00E 111.4(5) . . ?
C00C C00N C00E 109.7(6) . . ?
C00K C00O C00F 109.9(6) . . ?
N005 C00P C00T 122.9(7) . . ?
C00T C00Q C00I 119.4(7) . . ?
N00A C00R C1 123.6(17) . . ?
N00A C00S C3 126.4(16) . . ?
N00A C00S C18 113.9(15) . . ?
C3 C00S C18 120(2) . . ?
C00Q C00T C00P 118.0(7) . . ?
C00R C1 C2 118.9(15) . . ?
C3 C2 C1 117.1(14) . . ?
C2 C3 C00S 118.0(17) . . ?
N5 C0AA C1AA 122.0(19) . . ?
C9 C2AA C1AA 122.1(17) . . ?
C0AA C1AA C2AA 116.9(17) . . ?
C0AA N5 Fe01 126.1(14) . . ?
C0AA N5 C6 119.7(16) . . ?
C6 N5 Fe01 114.2(9) . . ?
N5 C6 C00M 114.7(13) . . ?
N5 C6 C9 122.8(15) . . ?
C9 C6 C00M 122.4(15) . . ?
C2AA C9 C6 116.4(18) . . ?
N006 C18 C00S 119.3(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.525
_oxdiff_exptl_absorpt_empirical_full_min 0.790
####################################################################### 
# 
# 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_agrmos01sc_vt_4_400_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343617'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2022-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O S2'
_chemical_formula_sum            'C23 H26 Fe N6 O S2'
_chemical_formula_weight         522.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0250(4)
_cell_length_b                   14.7281(8)
_cell_length_c                   9.7940(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.401(4)
_cell_angle_gamma                90
_cell_volume                     1293.71(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1864
_cell_measurement_temperature    401(1)
_cell_measurement_theta_max      18.3550
_cell_measurement_theta_min      3.2230
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.1371
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11534
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.895
_diffrn_reflns_theta_min         2.766
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      401(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  48.00   1.00   25.00    --  -21.11  57.00 -60.00   77
  2  ω    -10.00  42.00   1.00   25.00    --   21.90  77.00  30.00   52
  3  ω      0.00  81.00   1.00   25.00    --   21.90  57.00  90.00   81
  4  ω     -9.00  65.00   1.00   25.00    --   21.90 -99.00-120.00   74
  5  ω      1.00  91.00   1.00   25.00    --   21.90  57.00-180.00   90
  6  ω      7.00  53.00   1.00   25.00    --   21.90 -77.00 -30.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0341627000
_diffrn_orient_matrix_UB_12      -0.0417112000
_diffrn_orient_matrix_UB_13      -0.0213050000
_diffrn_orient_matrix_UB_21      0.0580108000
_diffrn_orient_matrix_UB_22      -0.0086925000
_diffrn_orient_matrix_UB_23      -0.0414147000
_diffrn_orient_matrix_UB_31      0.0413011000
_diffrn_orient_matrix_UB_32      -0.0224679000
_diffrn_orient_matrix_UB_33      0.0561537000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                2210
_reflns_number_total             6472
_reflns_odcompleteness_completeness 89.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.83
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 602 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6472
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.1407
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N006(H006), C00D(H00D), C00G(H00G), C00J(H00J)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00M(H00C,H00F), C00O(H00H,H00I), C00Q(H00M,H00O), C00R(H00P,
 H00Q)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00K(H00K), C00L(H00L), C00N(H00N), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00X), C00X(H00Y)
2.d Idealised Me refined as rotating group:
 C00V(H00R,H00V,H00W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.45155(14) 0.49764(12) 0.31539(13) 0.0834(5) Uani 1 1 d . . . . .
S002 S 0.7817(3) 0.5885(3) 0.7176(3) 0.1241(13) Uani 1 1 d . . . . .
S003 S 0.2929(5) 0.8079(3) 0.2542(4) 0.1519(16) Uani 1 1 d . . . . .
N004 N 0.3560(9) 0.4756(6) 0.0978(8) 0.082(2) Uani 1 1 d . . . . .
N005 N 0.2511(10) 0.4519(8) 0.4026(9) 0.100(3) Uani 1 1 d . . . . .
N006 N 0.6434(7) 0.4578(5) 0.1970(7) 0.070(2) Uani 1 1 d . . . . .
H006 H 0.735596 0.484457 0.242298 0.084 Uiso 1 1 calc R . . . .
N007 N 0.4871(9) 0.3566(6) 0.3613(8) 0.080(2) Uani 1 1 d . . . . .
C008 C 0.8030(19) 0.6266(10) 0.1035(15) 0.118(5) Uani 1 1 d . . . . .
O009 O 0.8919(11) 0.5721(9) 0.1477(14) 0.194(6) Uani 1 1 d . . . . .
N00A N 0.5950(10) 0.5327(6) 0.4909(9) 0.108(4) Uani 1 1 d . . . . .
C00B C 0.6704(11) 0.5547(8) 0.5853(12) 0.088(3) Uani 1 1 d . . . . .
C00C C 0.4531(11) 0.4788(8) 0.0035(9) 0.082(3) Uani 1 1 d . . . . .
C00D C 0.6604(10) 0.3569(6) 0.1942(9) 0.072(3) Uani 1 1 d . . . . .
H00D H 0.584615 0.332682 0.124146 0.086 Uiso 1 1 calc R . . . .
C00E C 0.021(3) 0.462(2) 0.489(2) 0.194(16) Uani 1 1 d . . . . .
H00E H -0.059981 0.498321 0.501932 0.233 Uiso 1 1 calc R . . . .
C00F C 0.8301(14) 0.2246(9) 0.1642(12) 0.125(5) Uani 1 1 d . . . . .
H00A H 0.761743 0.197032 0.092651 0.150 Uiso 1 1 calc R . . . .
H00B H 0.930799 0.208350 0.147811 0.150 Uiso 1 1 calc R . . . .
C00G C 0.6307(10) 0.3182(7) 0.3327(9) 0.079(3) Uani 1 1 d . . . . .
H00G H 0.707199 0.342769 0.401684 0.095 Uiso 1 1 calc R . . . .
C00H C 0.3435(14) 0.7036(9) 0.2752(12) 0.098(4) Uani 1 1 d . . . . .
N00I N 0.3780(12) 0.6296(7) 0.2912(10) 0.117(4) Uani 1 1 d . . . . .
C00J C 0.6142(9) 0.4958(8) 0.0569(8) 0.079(2) Uani 1 1 d . . . . .
H00J H 0.679229 0.466387 -0.003502 0.095 Uiso 1 1 calc R . . . .
C00K C 0.4075(14) 0.4704(7) -0.1343(10) 0.104(4) Uani 1 1 d . . . . .
H00K H 0.475354 0.471073 -0.199147 0.125 Uiso 1 1 calc R . . . .
C00L C 0.2101(11) 0.4666(8) 0.0542(11) 0.104(4) Uani 1 1 d . . . . .
H00L H 0.142338 0.464391 0.118970 0.125 Uiso 1 1 calc R . . . .
C00M C 0.7992(13) 0.1886(8) 0.3016(12) 0.114(4) Uani 1 1 d . . . . .
H00C H 0.807899 0.122962 0.301547 0.137 Uiso 1 1 calc R . . . .
H00F H 0.873266 0.212167 0.372046 0.137 Uiso 1 1 calc R . . . .
C00N C 0.3905(13) 0.3119(9) 0.4181(11) 0.106(4) Uani 1 1 d . . . . .
H00N H 0.403147 0.250976 0.441455 0.127 Uiso 1 1 calc R . . . .
C00O C 0.6475(13) 0.2142(7) 0.3352(10) 0.100(3) Uani 1 1 d . . . . .
H00H H 0.632729 0.191360 0.425601 0.120 Uiso 1 1 calc R . . . .
H00I H 0.572542 0.187225 0.268876 0.120 Uiso 1 1 calc R . . . .
C00P C 0.2563(14) 0.3640(12) 0.4445(11) 0.112(5) Uani 1 1 d . . . . .
C00Q C 0.6435(12) 0.5980(8) 0.0603(11) 0.098(3) Uani 1 1 d . . . . .
H00M H 0.613306 0.622367 -0.030516 0.118 Uiso 1 1 calc R . . . .
H00O H 0.580412 0.625576 0.122805 0.118 Uiso 1 1 calc R . . . .
C00R C 0.8129(11) 0.3273(9) 0.1576(11) 0.102(4) Uani 1 1 d . . . . .
H00P H 0.825576 0.348075 0.065619 0.123 Uiso 1 1 calc R . . . .
H00Q H 0.890033 0.355189 0.220821 0.123 Uiso 1 1 calc R . . . .
C00S C 0.1585(15) 0.4607(10) -0.0804(15) 0.123(5) Uani 1 1 d . . . . .
H00S H 0.056711 0.456567 -0.107655 0.148 Uiso 1 1 calc R . . . .
C00T C 0.1331(12) 0.5027(13) 0.4259(10) 0.134(5) Uani 1 1 d . . . . .
H00T H 0.126908 0.563519 0.400593 0.161 Uiso 1 1 calc R . . . .
C00U C 0.2543(18) 0.4609(9) -0.1727(13) 0.127(5) Uani 1 1 d . . . . .
H00U H 0.219338 0.454614 -0.265155 0.152 Uiso 1 1 calc R . . . .
C00V C 0.8377(18) 0.7211(11) 0.0863(17) 0.203(8) Uani 1 1 d . . . . .
H00R H 0.772579 0.757814 0.134509 0.304 Uiso 1 1 calc GR . . . .
H00V H 0.824212 0.736274 -0.009638 0.304 Uiso 1 1 calc GR . . . .
H00W H 0.939274 0.732302 0.122527 0.304 Uiso 1 1 calc GR . . . .
C00W C 0.013(3) 0.380(2) 0.531(3) 0.212(18) Uani 1 1 d . . . . .
H00X H -0.066988 0.358135 0.572886 0.254 Uiso 1 1 calc R . . . .
C00X C 0.1408(15) 0.3259(13) 0.5086(12) 0.157(7) Uani 1 1 d . . . . .
H00Y H 0.146031 0.265601 0.536758 0.188 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N004 2.232(7) . ?
Fe01 N005 2.191(10) . ?
Fe01 N006 2.266(7) . ?
Fe01 N007 2.142(9) . ?
Fe01 N00A 2.098(9) . ?
Fe01 N00I 2.059(11) . ?
S002 C00B 1.626(12) . ?
S003 C00H 1.609(13) . ?
N004 C00C 1.342(11) . ?
N004 C00L 1.345(10) . ?
N005 C00P 1.358(15) . ?
N005 C00T 1.342(14) . ?
N006 H006 0.9800 . ?
N006 C00D 1.495(10) . ?
N006 C00J 1.478(9) . ?
N007 C00G 1.469(11) . ?
N007 C00N 1.269(12) . ?
C008 O009 1.183(15) . ?
C008 C00Q 1.514(16) . ?
C008 C00V 1.441(17) . ?
N00A C00B 1.132(10) . ?
C00C C00J 1.510(11) . ?
C00C C00K 1.372(11) . ?
C00D H00D 0.9800 . ?
C00D C00G 1.522(11) . ?
C00D C00R 1.524(12) . ?
C00E H00E 0.9300 . ?
C00E C00T 1.38(2) . ?
C00E C00W 1.27(4) . ?
C00F H00A 0.9700 . ?
C00F H00B 0.9700 . ?
C00F C00M 1.501(14) . ?
C00F C00R 1.520(15) . ?
C00G H00G 0.9800 . ?
C00G C00O 1.539(13) . ?
C00H N00I 1.139(13) . ?
C00J H00J 0.9800 . ?
C00J C00Q 1.527(15) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.399(15) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.351(14) . ?
C00M H00C 0.9700 . ?
C00M H00F 0.9700 . ?
C00M C00O 1.492(13) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.480(16) . ?
C00O H00H 0.9700 . ?
C00O H00I 0.9700 . ?
C00P C00X 1.393(16) . ?
C00Q H00M 0.9700 . ?
C00Q H00O 0.9700 . ?
C00R H00P 0.9700 . ?
C00R H00Q 0.9700 . ?
C00S H00S 0.9300 . ?
C00S C00U 1.318(16) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00R 0.9600 . ?
C00V H00V 0.9600 . ?
C00V H00W 0.9600 . ?
C00W H00X 0.9300 . ?
C00W C00X 1.44(3) . ?
C00X H00Y 0.9300 . ?

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
N004 Fe01 N006 73.1(3) . . ?
N005 Fe01 N004 94.6(3) . . ?
N005 Fe01 N006 146.2(3) . . ?
N007 Fe01 N004 95.3(3) . . ?
N007 Fe01 N005 74.4(4) . . ?
N007 Fe01 N006 75.6(3) . . ?
N00A Fe01 N004 162.9(4) . . ?
N00A Fe01 N005 102.5(4) . . ?
N00A Fe01 N006 92.6(3) . . ?
N00A Fe01 N007 90.1(3) . . ?
N00I Fe01 N004 86.7(3) . . ?
N00I Fe01 N005 93.8(4) . . ?
N00I Fe01 N006 116.1(4) . . ?
N00I Fe01 N007 168.1(4) . . ?
N00I Fe01 N00A 91.3(4) . . ?
C00C N004 Fe01 116.1(6) . . ?
C00C N004 C00L 118.4(8) . . ?
C00L N004 Fe01 125.3(7) . . ?
C00P N005 Fe01 114.1(8) . . ?
C00T N005 Fe01 126.9(11) . . ?
C00T N005 C00P 118.8(13) . . ?
Fe01 N006 H006 108.9 . . ?
C00D N006 Fe01 110.6(5) . . ?
C00D N006 H006 108.9 . . ?
C00J N006 Fe01 108.0(5) . . ?
C00J N006 H006 108.9 . . ?
C00J N006 C00D 111.6(8) . . ?
C00G N007 Fe01 116.6(6) . . ?
C00N N007 Fe01 120.1(8) . . ?
C00N N007 C00G 123.2(10) . . ?
O009 C008 C00Q 119.9(14) . . ?
O009 C008 C00V 123.4(17) . . ?
C00V C008 C00Q 116.7(14) . . ?
C00B N00A Fe01 177.5(10) . . ?
N00A C00B S002 178.1(12) . . ?
N004 C00C C00J 116.4(8) . . ?
N004 C00C C00K 121.8(9) . . ?
C00K C00C C00J 121.8(10) . . ?
N006 C00D H00D 108.0 . . ?
N006 C00D C00G 109.1(8) . . ?
N006 C00D C00R 112.7(9) . . ?
C00G C00D H00D 108.0 . . ?
C00G C00D C00R 110.9(8) . . ?
C00R C00D H00D 108.0 . . ?
C00T C00E H00E 115.6 . . ?
C00W C00E H00E 115.6 . . ?
C00W C00E C00T 129(3) . . ?
H00A C00F H00B 108.0 . . ?
C00M C00F H00A 109.4 . . ?
C00M C00F H00B 109.4 . . ?
C00M C00F C00R 111.2(10) . . ?
C00R C00F H00A 109.4 . . ?
C00R C00F H00B 109.4 . . ?
N007 C00G C00D 105.8(8) . . ?
N007 C00G H00G 107.2 . . ?
N007 C00G C00O 117.9(9) . . ?
C00D C00G H00G 107.2 . . ?
C00D C00G C00O 111.1(8) . . ?
C00O C00G H00G 107.2 . . ?
N00I C00H S003 179.1(14) . . ?
C00H N00I Fe01 176.7(13) . . ?
N006 C00J C00C 108.9(8) . . ?
N006 C00J H00J 109.6 . . ?
N006 C00J C00Q 109.9(8) . . ?
C00C C00J H00J 109.6 . . ?
C00C C00J C00Q 109.2(9) . . ?
C00Q C00J H00J 109.6 . . ?
C00C C00K H00K 121.6 . . ?
C00C C00K C00U 116.9(11) . . ?
C00U C00K H00K 121.6 . . ?
N004 C00L H00L 118.8 . . ?
N004 C00L C00S 122.3(11) . . ?
C00S C00L H00L 118.8 . . ?
C00F C00M H00C 109.2 . . ?
C00F C00M H00F 109.2 . . ?
H00C C00M H00F 107.9 . . ?
C00O C00M C00F 112.1(9) . . ?
C00O C00M H00C 109.2 . . ?
C00O C00M H00F 109.2 . . ?
N007 C00N H00N 122.5 . . ?
N007 C00N C00P 115.0(13) . . ?
C00P C00N H00N 122.5 . . ?
C00G C00O H00H 109.7 . . ?
C00G C00O H00I 109.7 . . ?
C00M C00O C00G 109.9(10) . . ?
C00M C00O H00H 109.7 . . ?
C00M C00O H00I 109.7 . . ?
H00H C00O H00I 108.2 . . ?
N005 C00P C00N 116.3(12) . . ?
N005 C00P C00X 121.1(16) . . ?
C00X C00P C00N 122.6(17) . . ?
C008 C00Q C00J 115.9(10) . . ?
C008 C00Q H00M 108.3 . . ?
C008 C00Q H00O 108.3 . . ?
C00J C00Q H00M 108.3 . . ?
C00J C00Q H00O 108.3 . . ?
H00M C00Q H00O 107.4 . . ?
C00D C00R H00P 109.3 . . ?
C00D C00R H00Q 109.3 . . ?
C00F C00R C00D 111.4(10) . . ?
C00F C00R H00P 109.3 . . ?
C00F C00R H00Q 109.3 . . ?
H00P C00R H00Q 108.0 . . ?
C00L C00S H00S 120.4 . . ?
C00U C00S C00L 119.2(13) . . ?
C00U C00S H00S 120.4 . . ?
N005 C00T C00E 118(2) . . ?
N005 C00T H00T 121.1 . . ?
C00E C00T H00T 121.1 . . ?
C00K C00U H00U 119.3 . . ?
C00S C00U C00K 121.3(12) . . ?
C00S C00U H00U 119.3 . . ?
C008 C00V H00R 109.5 . . ?
C008 C00V H00V 109.5 . . ?
C008 C00V H00W 109.5 . . ?
H00R C00V H00V 109.5 . . ?
H00R C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?
C00E C00W H00X 123.2 . . ?
C00E C00W C00X 114(2) . . ?
C00X C00W H00X 123.2 . . ?
C00P C00X C00W 119.8(19) . . ?
C00P C00X H00Y 120.1 . . ?
C00W C00X H00Y 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.103
_oxdiff_exptl_absorpt_empirical_full_min 0.727
####################################################################### 
# 
# 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_agrmos01sc_vt_2_200_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343616'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O S2'
_chemical_formula_sum            'C23 H26 Fe N6 O S2'
_chemical_formula_weight         522.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9656(5)
_cell_length_b                   14.5928(9)
_cell_length_c                   9.6785(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.291(5)
_cell_angle_gamma                90
_cell_volume                     1258.64(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2249
_cell_measurement_temperature    202(3)
_cell_measurement_theta_max      21.8590
_cell_measurement_theta_min      3.2470
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11180
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.765
_diffrn_reflns_theta_min         2.792
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      202(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  48.00   1.00   25.00    --  -21.11  57.00 -60.00   77
  2  ω    -10.00  42.00   1.00   25.00    --   21.90  77.00  30.00   52
  3  ω      0.00  81.00   1.00   25.00    --   21.90  57.00  90.00   81
  4  ω     -9.00  65.00   1.00   25.00    --   21.90 -99.00-120.00   74
  5  ω      1.00  91.00   1.00   25.00    --   21.90  57.00-180.00   90
  6  ω      7.00  53.00   1.00   25.00    --   21.90 -77.00 -30.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0299570000
_diffrn_orient_matrix_UB_12      -0.0433469000
_diffrn_orient_matrix_UB_13      -0.0212193000
_diffrn_orient_matrix_UB_21      0.0610073000
_diffrn_orient_matrix_UB_22      -0.0072447000
_diffrn_orient_matrix_UB_23      -0.0395868000
_diffrn_orient_matrix_UB_31      0.0415535000
_diffrn_orient_matrix_UB_32      -0.0206922000
_diffrn_orient_matrix_UB_33      0.0584588000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                3462
_reflns_number_total             6261
_reflns_odcompleteness_completeness 90.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.70
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1019 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6261
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C4 = N008-C00Q = N008-C00U = N2-C12
 1.34 with sigma of 0.02
 N006-C19 = N006-C00M
 1.29 with sigma of 0.02
3. Others
 Fixed Sof: N008(0.5) C00M(0.5) H00M(0.5) C00Q(0.5) C00S(0.5) H00S(0.5)
 C00U(0.5) H00U(0.5) C00W(0.5) H00X(0.5) C00X(0.5) H00Y(0.5) C1(0.5) H1(0.5)
 N2(0.5) C3(0.5) H3(0.5) C4(0.5) C8(0.5) H8(0.5) C12(0.5) H12(0.5) C19(0.5)
 H19(0.5)
4.a Ternary CH refined with riding coordinates:
 N005(H005), C00E(H00E), C00G(H00G), C00I(H00I)
4.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00J(H00C,H00D), C00L(H00F,H00J), C00O(H00L,H00N), C00R(H00O,
 H00Q)
4.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00M(H00M), C00P(H00P), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00X), C00X(H00Y), C1(H1), C3(H3), C8(H8), C12(H12), C19(H19)
4.d Idealised Me refined as rotating group:
 C00V(H00R,H00V,H00W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.45084(10) 0.49754(8) 0.31384(9) 0.0475(3) Uani 1 1 d . . . . .
S002 S 0.7849(2) 0.59166(17) 0.7215(2) 0.0714(7) Uani 1 1 d . . . . .
S003 S 0.2928(3) 0.81388(16) 0.2524(2) 0.0840(7) Uani 1 1 d . . . . .
N004 N 0.3556(6) 0.4761(4) 0.0959(5) 0.0469(15) Uani 1 1 d . . . . .
N005 N 0.6439(5) 0.4597(3) 0.1969(5) 0.0401(13) Uani 1 1 d . . . . .
H005 H 0.737629 0.487647 0.244540 0.048 Uiso 1 1 calc R . . . .
N006 N 0.4871(7) 0.3566(4) 0.3620(5) 0.0480(15) Uani 1 1 d D . . . .
O007 O 0.8978(7) 0.5749(5) 0.1470(7) 0.100(2) Uani 1 1 d . . . . .
N008 N 0.250(3) 0.4387(15) 0.411(4) 0.032(5) Uani 0.5 1 d D . P A 1
N009 N 0.5934(6) 0.5328(4) 0.4923(6) 0.0549(17) Uani 1 1 d . . . . .
C00A C 0.8063(10) 0.6297(7) 0.1023(9) 0.070(2) Uani 1 1 d . . . . .
C00B C 0.6713(8) 0.5576(5) 0.5894(8) 0.0495(19) Uani 1 1 d . . . . .
C00C C 0.4534(7) 0.4804(5) 0.0007(6) 0.0450(16) Uani 1 1 d . . . . .
N00D N 0.3776(8) 0.6314(5) 0.2890(6) 0.073(2) Uani 1 1 d . . . . .
C00E C 0.6628(7) 0.3576(4) 0.1938(6) 0.0413(16) Uani 1 1 d . . . . .
H00E H 0.584931 0.332563 0.121809 0.050 Uiso 1 1 calc R . . . .
C00F C 0.8332(9) 0.2230(6) 0.1636(8) 0.069(2) Uani 1 1 d . . . . .
H00A H 0.761433 0.194424 0.091269 0.082 Uiso 1 1 calc R . . . .
H00B H 0.935893 0.205560 0.145193 0.082 Uiso 1 1 calc R . . . .
C00G C 0.6328(7) 0.3185(5) 0.3340(6) 0.0453(17) Uani 1 1 d . . . . .
H00G H 0.710374 0.344667 0.405264 0.054 Uiso 1 1 calc R . . . .
C00H C 0.4069(9) 0.4730(5) -0.1398(6) 0.059(2) Uani 1 1 d . . . . .
H00H H 0.478108 0.473677 -0.205644 0.070 Uiso 1 1 calc R . . . .
C00I C 0.6153(7) 0.4983(5) 0.0549(5) 0.0455(15) Uani 1 1 d . . . . .
H00I H 0.682649 0.468090 -0.007216 0.055 Uiso 1 1 calc R . . . .
C00J C 0.6444(8) 0.6020(5) 0.0585(7) 0.0554(19) Uani 1 1 d . . . . .
H00C H 0.613613 0.627343 -0.035219 0.067 Uiso 1 1 calc R . . . .
H00D H 0.579909 0.630450 0.123349 0.067 Uiso 1 1 calc R . . . .
C00K C 0.2090(8) 0.4684(5) 0.0518(7) 0.058(2) Uani 1 1 d . . . . .
H00K H 0.139355 0.466184 0.118876 0.070 Uiso 1 1 calc R . . . .
C00L C 0.8040(8) 0.1878(5) 0.3046(7) 0.065(2) Uani 1 1 d . . . . .
H00F H 0.812717 0.120118 0.305904 0.078 Uiso 1 1 calc R . . . .
H00J H 0.880786 0.212626 0.376076 0.078 Uiso 1 1 calc R . . . .
C00M C 0.392(3) 0.310(2) 0.415(3) 0.071(13) Uani 0.5 1 d D . P A 1
H00M H 0.409188 0.246468 0.430165 0.085 Uiso 0.5 1 calc R . P A 1
C00N C 0.3432(9) 0.7082(6) 0.2740(7) 0.056(2) Uani 1 1 d . . . . .
C00O C 0.6508(8) 0.2147(5) 0.3391(7) 0.0549(19) Uani 1 1 d . . . . .
H00L H 0.636089 0.192267 0.433154 0.066 Uiso 1 1 calc R . . . .
H00N H 0.573445 0.186092 0.271829 0.066 Uiso 1 1 calc R . . . .
C00P C 0.2568(10) 0.4648(5) -0.1829(8) 0.070(3) Uani 1 1 d . . . . .
H00P H 0.223212 0.459920 -0.279202 0.084 Uiso 1 1 calc R . . . .
C00Q C 0.263(2) 0.3486(11) 0.4531(16) 0.037(4) Uiso 0.5 1 d D . P A 1
C00R C 0.8169(8) 0.3274(5) 0.1555(7) 0.055(2) Uani 1 1 d . . . . .
H00O H 0.829318 0.348233 0.060097 0.066 Uiso 1 1 calc R . . . .
H00Q H 0.896686 0.356309 0.219948 0.066 Uiso 1 1 calc R . . . .
C00S C 0.0093(17) 0.4501(13) 0.4953(14) 0.035(3) Uiso 0.5 1 d . . P A 1
H00S H -0.077537 0.485064 0.507678 0.042 Uiso 0.5 1 calc R . P A 1
C00T C 0.1554(10) 0.4636(5) -0.0873(9) 0.069(2) Uani 1 1 d . . . . .
H00T H 0.050783 0.459662 -0.115807 0.083 Uiso 1 1 calc R . . . .
C00U C 0.1280(15) 0.4860(10) 0.4293(14) 0.036(3) Uiso 0.5 1 d D . P A 1
H00U H 0.120319 0.547228 0.395895 0.044 Uiso 0.5 1 calc R . P A 1
C00V C 0.8424(11) 0.7273(7) 0.0852(10) 0.107(3) Uani 1 1 d . . . . .
H00R H 0.771292 0.765182 0.130072 0.161 Uiso 1 1 calc GR . . . .
H00V H 0.835418 0.742298 -0.013964 0.161 Uiso 1 1 calc GR . . . .
H00W H 0.944587 0.739442 0.128334 0.161 Uiso 1 1 calc GR . . . .
C00W C 0.1549(17) 0.3055(12) 0.5199(16) 0.050(4) Uiso 0.5 1 d . . P A 1
H00X H 0.166131 0.243564 0.549405 0.060 Uiso 0.5 1 calc R . P A 1
C00X C 0.0272(17) 0.3568(11) 0.5431(14) 0.046(4) Uiso 0.5 1 d . . P A 1
H00Y H -0.048522 0.329559 0.590973 0.055 Uiso 0.5 1 calc R . P A 1
C1 C 0.012(2) 0.4943(17) 0.4701(17) 0.073(5) Uiso 0.5 1 d . . P A 2
H1 H -0.069777 0.534345 0.478904 0.087 Uiso 0.5 1 calc R . P A 2
N2 N 0.251(4) 0.4691(18) 0.391(4) 0.056(8) Uani 0.5 1 d D . P A 2
C3 C 0.008(2) 0.4016(15) 0.5177(18) 0.054(4) Uiso 0.5 1 d . . P A 2
H3 H -0.073212 0.379871 0.563245 0.065 Uiso 0.5 1 calc R . P A 2
C4 C 0.249(2) 0.3799(16) 0.436(2) 0.048(5) Uiso 0.5 1 d D . P A 2
C8 C 0.127(2) 0.3443(14) 0.4956(18) 0.068(5) Uiso 0.5 1 d . . P A 2
H8 H 0.125084 0.281482 0.521121 0.081 Uiso 0.5 1 calc R . P A 2
C12 C 0.137(2) 0.5248(15) 0.411(2) 0.074(6) Uiso 0.5 1 d D . P A 2
H12 H 0.141956 0.587097 0.383563 0.089 Uiso 0.5 1 calc R . P A 2
C19 C 0.390(3) 0.316(2) 0.427(3) 0.063(13) Uani 0.5 1 d D . P A 2
H19 H 0.400371 0.255586 0.463816 0.076 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N004 2.210(5) . ?
Fe01 N005 2.239(5) . ?
Fe01 N006 2.126(6) . ?
Fe01 N008 2.29(2) . ?
Fe01 N009 2.097(6) . ?
Fe01 N00D 2.067(7) . ?
Fe01 N2 2.06(3) . ?
S002 C00B 1.622(8) . ?
S003 C00N 1.614(9) . ?
N004 C00C 1.341(8) . ?
N004 C00K 1.341(7) . ?
N005 H005 1.0000 . ?
N005 C00E 1.500(7) . ?
N005 C00I 1.482(7) . ?
N006 C00G 1.472(8) . ?
N006 C00M 1.246(19) . ?
N006 C19 1.276(19) . ?
O007 C00A 1.193(9) . ?
N008 C00Q 1.377(19) . ?
N008 C00U 1.32(2) . ?
N009 C00B 1.166(8) . ?
C00A C00J 1.521(10) . ?
C00A C00V 1.474(11) . ?
C00C C00H 1.383(8) . ?
C00C C00I 1.511(8) . ?
N00D C00N 1.167(9) . ?
C00E H00E 1.0000 . ?
C00E C00G 1.523(8) . ?
C00E C00R 1.534(9) . ?
C00F H00A 0.9900 . ?
C00F H00B 0.9900 . ?
C00F C00L 1.507(9) . ?
C00F C00R 1.532(10) . ?
C00G H00G 1.0000 . ?
C00G C00O 1.523(9) . ?
C00H H00H 0.9500 . ?
C00H C00P 1.370(10) . ?
C00I H00I 1.0000 . ?
C00I C00J 1.536(10) . ?
C00J H00C 0.9900 . ?
C00J H00D 0.9900 . ?
C00K H00K 0.9500 . ?
C00K C00T 1.381(9) . ?
C00L H00F 0.9900 . ?
C00L H00J 0.9900 . ?
C00L C00O 1.502(9) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.37(4) . ?
C00O H00L 0.9900 . ?
C00O H00N 0.9900 . ?
C00P H00P 0.9500 . ?
C00P C00T 1.366(11) . ?
C00Q C00W 1.37(2) . ?
C00R H00O 0.9900 . ?
C00R H00Q 0.9900 . ?
C00S H00S 0.9500 . ?
C00S C00U 1.40(2) . ?
C00S C00X 1.44(2) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00R 0.9800 . ?
C00V H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00W H00X 0.9500 . ?
C00W C00X 1.41(2) . ?
C00X H00Y 0.9500 . ?
C1 H1 0.9500 . ?
C1 C3 1.43(3) . ?
C1 C12 1.39(3) . ?
N2 C4 1.37(2) . ?
N2 C12 1.34(2) . ?
C3 H3 0.9500 . ?
C3 C8 1.39(2) . ?
C4 C8 1.39(3) . ?
C4 C19 1.58(4) . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C19 H19 0.9500 . ?

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
N004 Fe01 N005 73.85(18) . . ?
N004 Fe01 N008 95.8(10) . . ?
N005 Fe01 N008 143.4(6) . . ?
N006 Fe01 N004 96.1(2) . . ?
N006 Fe01 N005 76.3(2) . . ?
N006 Fe01 N008 69.8(5) . . ?
N009 Fe01 N004 163.3(2) . . ?
N009 Fe01 N005 92.4(2) . . ?
N009 Fe01 N006 89.6(2) . . ?
N009 Fe01 N008 100.8(10) . . ?
N00D Fe01 N004 86.5(2) . . ?
N00D Fe01 N005 115.3(2) . . ?
N00D Fe01 N006 168.2(3) . . ?
N00D Fe01 N008 98.5(5) . . ?
N00D Fe01 N009 91.2(2) . . ?
N2 Fe01 N004 93.4(12) . . ?
N2 Fe01 N005 152.4(9) . . ?
N2 Fe01 N006 81.0(6) . . ?
N2 Fe01 N009 103.0(13) . . ?
N2 Fe01 N00D 87.4(7) . . ?
C00C N004 Fe01 115.8(4) . . ?
C00K N004 Fe01 125.3(5) . . ?
C00K N004 C00C 118.5(5) . . ?
Fe01 N005 H005 108.9 . . ?
C00E N005 Fe01 110.5(4) . . ?
C00E N005 H005 108.9 . . ?
C00I N005 Fe01 108.1(3) . . ?
C00I N005 H005 108.9 . . ?
C00I N005 C00E 111.5(5) . . ?
C00G N006 Fe01 116.3(4) . . ?
C00M N006 Fe01 121.5(18) . . ?
C00M N006 C00G 122.2(18) . . ?
C19 N006 Fe01 117.6(17) . . ?
C19 N006 C00G 125.6(17) . . ?
C00Q N008 Fe01 115.8(14) . . ?
C00U N008 Fe01 123.9(14) . . ?
C00U N008 C00Q 120(2) . . ?
C00B N009 Fe01 176.1(6) . . ?
O007 C00A C00J 121.3(8) . . ?
O007 C00A C00V 122.5(9) . . ?
C00V C00A C00J 116.1(8) . . ?
N009 C00B S002 178.0(7) . . ?
N004 C00C C00H 121.5(6) . . ?
N004 C00C C00I 116.5(5) . . ?
C00H C00C C00I 122.0(6) . . ?
C00N N00D Fe01 176.7(7) . . ?
N005 C00E H00E 107.8 . . ?
N005 C00E C00G 108.8(5) . . ?
N005 C00E C00R 113.4(6) . . ?
C00G C00E H00E 107.8 . . ?
C00G C00E C00R 111.1(5) . . ?
C00R C00E H00E 107.8 . . ?
H00A C00F H00B 108.0 . . ?
C00L C00F H00A 109.4 . . ?
C00L C00F H00B 109.4 . . ?
C00L C00F C00R 111.2(6) . . ?
C00R C00F H00A 109.4 . . ?
C00R C00F H00B 109.4 . . ?
N006 C00G C00E 105.6(5) . . ?
N006 C00G H00G 107.1 . . ?
N006 C00G C00O 117.6(6) . . ?
C00E C00G H00G 107.1 . . ?
C00E C00G C00O 111.9(6) . . ?
C00O C00G H00G 107.1 . . ?
C00C C00H H00H 120.4 . . ?
C00P C00H C00C 119.1(7) . . ?
C00P C00H H00H 120.4 . . ?
N005 C00I C00C 108.6(5) . . ?
N005 C00I H00I 109.6 . . ?
N005 C00I C00J 110.0(5) . . ?
C00C C00I H00I 109.6 . . ?
C00C C00I C00J 109.4(5) . . ?
C00J C00I H00I 109.6 . . ?
C00A C00J C00I 115.0(6) . . ?
C00A C00J H00C 108.5 . . ?
C00A C00J H00D 108.5 . . ?
C00I C00J H00C 108.5 . . ?
C00I C00J H00D 108.5 . . ?
H00C C00J H00D 107.5 . . ?
N004 C00K H00K 118.7 . . ?
N004 C00K C00T 122.6(7) . . ?
C00T C00K H00K 118.7 . . ?
C00F C00L H00F 109.3 . . ?
C00F C00L H00J 109.3 . . ?
H00F C00L H00J 108.0 . . ?
C00O C00L C00F 111.4(6) . . ?
C00O C00L H00F 109.3 . . ?
C00O C00L H00J 109.3 . . ?
N006 C00M H00M 119.2 . . ?
N006 C00M C00Q 122(3) . . ?
C00Q C00M H00M 119.2 . . ?
N00D C00N S003 179.1(8) . . ?
C00G C00O H00L 109.6 . . ?
C00G C00O H00N 109.6 . . ?
C00L C00O C00G 110.5(6) . . ?
C00L C00O H00L 109.6 . . ?
C00L C00O H00N 109.6 . . ?
H00L C00O H00N 108.1 . . ?
C00H C00P H00P 120.0 . . ?
C00T C00P C00H 119.9(6) . . ?
C00T C00P H00P 120.0 . . ?
N008 C00Q C00M 110.9(18) . . ?
C00W C00Q N008 122.4(19) . . ?
C00W C00Q C00M 126.6(19) . . ?
C00E C00R H00O 109.5 . . ?
C00E C00R H00Q 109.5 . . ?
C00F C00R C00E 110.9(6) . . ?
C00F C00R H00O 109.5 . . ?
C00F C00R H00Q 109.5 . . ?
H00O C00R H00Q 108.0 . . ?
C00U C00S H00S 122.0 . . ?
C00U C00S C00X 115.9(14) . . ?
C00X C00S H00S 122.0 . . ?
C00K C00T H00T 120.9 . . ?
C00P C00T C00K 118.2(7) . . ?
C00P C00T H00T 120.9 . . ?
N008 C00U C00S 123.0(17) . . ?
N008 C00U H00U 118.5 . . ?
C00S C00U H00U 118.5 . . ?
C00A C00V H00R 109.5 . . ?
C00A C00V H00V 109.5 . . ?
C00A C00V H00W 109.5 . . ?
H00R C00V H00V 109.5 . . ?
H00R C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?
C00Q C00W H00X 121.4 . . ?
C00Q C00W C00X 117.3(16) . . ?
C00X C00W H00X 121.4 . . ?
C00S C00X H00Y 119.5 . . ?
C00W C00X C00S 121.0(14) . . ?
C00W C00X H00Y 119.5 . . ?
C3 C1 H1 120.5 . . ?
C12 C1 H1 120.5 . . ?
C12 C1 C3 119.0(19) . . ?
C4 N2 Fe01 110.6(19) . . ?
C12 N2 Fe01 129.7(18) . . ?
C12 N2 C4 120(3) . . ?
C1 C3 H3 120.8 . . ?
C8 C3 C1 118.4(18) . . ?
C8 C3 H3 120.8 . . ?
N2 C4 C8 122(2) . . ?
N2 C4 C19 120(2) . . ?
C8 C4 C19 118(2) . . ?
C3 C8 C4 119(2) . . ?
C3 C8 H8 120.4 . . ?
C4 C8 H8 120.4 . . ?
C1 C12 H12 119.0 . . ?
N2 C12 C1 122(2) . . ?
N2 C12 H12 119.0 . . ?
N006 C19 C4 110(2) . . ?
N006 C19 H19 124.9 . . ?
C4 C19 H19 124.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.172
_oxdiff_exptl_absorpt_empirical_full_min 0.778
####################################################################### 
# 
# 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_agrmos_01sa_vt_4_250_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343612'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2022-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O S2'
_chemical_formula_sum            'C23 H26 Fe N6 O S2'
_chemical_formula_weight         522.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9762(8)
_cell_length_b                   14.6245(11)
_cell_length_c                   9.7166(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.509(7)
_cell_angle_gamma                90
_cell_volume                     1267.30(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2997
_cell_measurement_temperature    249.90(14)
_cell_measurement_theta_max      21.8160
_cell_measurement_theta_min      3.2250
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.575
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12380
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.859
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.90(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  28.00   1.00    5.00    --  -21.11 -19.00 -60.00  123
  2  ω    -53.00  21.00   1.00    5.00    --  -21.11  77.00 -30.00   74
  3  ω    -24.00  46.00   1.00    5.00    --  -21.11  57.00 120.00   70
  4  ω    -10.00  42.00   1.00    5.00    --   21.90  77.00-150.00   52
  5  ω     14.00  79.00   1.00    5.00    --   21.90  57.00 120.00   65
  6  ω    -10.00  42.00   1.00    5.00    --   21.90  77.00 -30.00   52
  7  ω    -10.00  16.00   1.00    5.00    --   21.90  77.00 150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0783390000
_diffrn_orient_matrix_UB_12      0.0080562000
_diffrn_orient_matrix_UB_13      -0.0037198000
_diffrn_orient_matrix_UB_21      0.0134097000
_diffrn_orient_matrix_UB_22      0.0477212000
_diffrn_orient_matrix_UB_23      0.0039386000
_diffrn_orient_matrix_UB_31      -0.0043090000
_diffrn_orient_matrix_UB_32      0.0022122000
_diffrn_orient_matrix_UB_33      -0.0732922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.843
_reflns_number_gt                3661
_reflns_number_total             6386
_reflns_odcompleteness_completeness 90.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.79
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 1167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6386
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N007(0.5) O009(0.5) C00N(0.5) C00O(0.5) H00O(0.5) C00S(0.5)
 H00S(0.5) C00U(0.5) H00U(0.5) C00V(0.5) H00Q(0.5) H00V(0.5) H00W(0.5)
 C00W(0.5) H00X(0.5) C00X(0.5) H00Y(0.5) C1(0.5) H1(0.5) C2(0.5) N3(0.5)
 C4(0.5) H4(0.5) C7(0.5) H7(0.5) C9(0.5) H9(0.5) C12(0.5) H12(0.5) O0AA(0.5)
 C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
3.a Ternary CH refined with riding coordinates:
 N005(H005), C00B(H00B), C00G(H00G), C00H(H00H)
3.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00C), C00I(H00D,H00E), C00L(H00F,H00I), C00M(H00K,H00L), C00Q(H00M,
 H00N)
3.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00X), C00X(H00Y), C1(H1), C4(H4), C7(H7), C9(H9), C12(H12)
3.d Idealised Me refined as rotating group:
 C00V(H00Q,H00V,H00W), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.54840(9) 0.50142(7) 0.68593(8) 0.0533(3) Uani 1 1 d . . . . .
S002 S 0.2151(2) 0.40878(16) 0.27904(18) 0.0790(6) Uani 1 1 d . . . . .
S003 S 0.7088(3) 0.18651(15) 0.7470(2) 0.0942(7) Uani 1 1 d . . . . .
N004 N 0.6442(5) 0.5232(3) 0.9042(5) 0.0535(13) Uani 1 1 d . . . . .
N005 N 0.3560(5) 0.5408(3) 0.8029(4) 0.0436(11) Uani 1 1 d . . . . .
H005 H 0.262794 0.513605 0.755899 0.052 Uiso 1 1 calc R . . . .
N006 N 0.5132(6) 0.6428(4) 0.6390(5) 0.0540(13) Uani 1 1 d . . . . .
N007 N 0.7514(12) 0.5630(11) 0.5870(11) 0.038(3) Uiso 0.5 1 d . . P A 1
N008 N 0.4046(6) 0.4667(4) 0.5082(5) 0.0637(16) Uani 1 1 d . . . . .
O009 O 0.0994(13) 0.4315(9) 0.8820(13) 0.074(3) Uiso 0.5 1 d . . P B 1
C00A C 0.3278(7) 0.4432(4) 0.4122(7) 0.0537(16) Uani 1 1 d . . . . .
C00B C 0.3379(6) 0.6425(4) 0.8066(5) 0.0449(13) Uani 1 1 d . . . . .
H00B H 0.414876 0.667158 0.877954 0.054 Uiso 1 1 calc R . . . .
C00C C 0.1943(10) 0.3713(5) 0.8971(8) 0.077(2) Uani 1 1 d . . . . .
C00D C 0.5473(7) 0.5200(4) 0.9988(5) 0.0521(15) Uani 1 1 d . . . . .
N00E N 0.6231(8) 0.3678(5) 0.7106(6) 0.083(2) Uani 1 1 d . . . . .
C00F C 0.1701(9) 0.7767(5) 0.8353(7) 0.077(2) Uani 1 1 d . . . . .
H00A H 0.069019 0.794396 0.853903 0.093 Uiso 1 1 calc R . . . .
H00C H 0.241889 0.804187 0.907003 0.093 Uiso 1 1 calc R . . . .
C00G C 0.3683(7) 0.6807(4) 0.6662(5) 0.0499(14) Uani 1 1 d . . . . .
H00G H 0.291279 0.655100 0.595717 0.060 Uiso 1 1 calc R . . . .
C00H C 0.3845(6) 0.5020(5) 0.9448(5) 0.0489(13) Uani 1 1 d . . . . .
H00H H 0.318069 0.531889 1.006001 0.059 Uiso 1 1 calc R . . . .
C00I C 0.1986(8) 0.8125(5) 0.6969(7) 0.0705(19) Uani 1 1 d . . . . .
H00D H 0.191554 0.879392 0.696932 0.085 Uiso 1 1 calc R . . . .
H00E H 0.121850 0.789058 0.625935 0.085 Uiso 1 1 calc R . . . .
C00J C 0.5920(9) 0.5277(4) 1.1377(6) 0.0672(19) Uani 1 1 d . . . . .
H00J H 0.521173 0.527122 1.201941 0.081 Uiso 1 1 calc R . . . .
C00K C 0.6580(8) 0.2926(6) 0.7265(6) 0.0642(19) Uani 1 1 d . . . . .
C00L C 0.3557(8) 0.3993(5) 0.9410(6) 0.0628(18) Uani 1 1 d . . . . .
H00F H 0.419489 0.371340 0.877065 0.075 Uiso 1 1 calc R . . . .
H00I H 0.386528 0.374229 1.033386 0.075 Uiso 1 1 calc R . . . .
C00M C 0.3508(8) 0.7846(5) 0.6621(6) 0.0632(18) Uani 1 1 d . . . . .
H00K H 0.428019 0.812436 0.728533 0.076 Uiso 1 1 calc R . . . .
H00L H 0.365090 0.807066 0.569488 0.076 Uiso 1 1 calc R . . . .
C00N C 0.7368(14) 0.6521(9) 0.5480(12) 0.038(3) Uiso 0.5 1 d . . P A 1
C00O C 0.5962(18) 0.6972(11) 0.5715(16) 0.048(4) Uiso 0.5 1 d . . P A 1
H00O H 0.569126 0.756839 0.542419 0.057 Uiso 0.5 1 calc R . P A 1
C00P C 0.7893(7) 0.5308(5) 0.9490(6) 0.068(2) Uani 1 1 d . . . . .
H00P H 0.858663 0.532598 0.883457 0.082 Uiso 1 1 calc R . . . .
C00Q C 0.1846(7) 0.6731(5) 0.8424(6) 0.0618(18) Uani 1 1 d . . . . .
H00M H 0.106015 0.645237 0.777428 0.074 Uiso 1 1 calc R . . . .
H00N H 0.170638 0.652198 0.935921 0.074 Uiso 1 1 calc R . . . .
C00R C 0.7411(10) 0.5361(5) 1.1813(7) 0.081(2) Uani 1 1 d . . . . .
H00R H 0.773732 0.541942 1.276330 0.097 Uiso 1 1 calc R . . . .
C00S C 0.9891(14) 0.5527(12) 0.5059(13) 0.040(3) Uiso 0.5 1 d . . P A 1
H00S H 1.075736 0.518537 0.495179 0.048 Uiso 0.5 1 calc R . P A 1
C00T C 0.8424(10) 0.5361(5) 1.0879(8) 0.078(2) Uani 1 1 d . . . . .
H00T H 0.945828 0.539634 1.116848 0.094 Uiso 1 1 calc R . . . .
C00U C 0.8714(13) 0.5146(9) 0.5687(12) 0.040(3) Uiso 0.5 1 d . . P A 1
H00U H 0.877820 0.453462 0.598400 0.047 Uiso 0.5 1 calc R . P A 1
C00V C 0.170(3) 0.2722(16) 0.938(2) 0.090(7) Uiso 0.5 1 d . . P B 2
H00Q H 0.189685 0.266292 1.038267 0.135 Uiso 0.5 1 calc GR . P B 2
H00V H 0.238375 0.232940 0.894845 0.135 Uiso 0.5 1 calc GR . P B 2
H00W H 0.067682 0.254405 0.908376 0.135 Uiso 0.5 1 calc GR . P B 2
C00W C 0.9744(16) 0.6458(11) 0.4581(13) 0.057(4) Uiso 0.5 1 d . . P A 1
H00X H 1.049742 0.673292 0.412404 0.068 Uiso 0.5 1 calc R . P A 1
C00X C 0.8458(15) 0.6941(11) 0.4812(14) 0.053(3) Uiso 0.5 1 d . . P A 1
H00Y H 0.833451 0.755070 0.451439 0.064 Uiso 0.5 1 calc R . P A 1
C1 C 0.9853(17) 0.5084(15) 0.5283(14) 0.072(4) Uiso 0.5 1 d . . P A 2
H1 H 1.066903 0.469748 0.517952 0.087 Uiso 0.5 1 calc R . P A 2
C2 C 0.7538(17) 0.6177(15) 0.5652(15) 0.052(4) Uiso 0.5 1 d . . P A 2
N3 N 0.7449(13) 0.5308(9) 0.6081(12) 0.053(4) Uiso 0.5 1 d . . P A 2
C4 C 0.9880(16) 0.6004(14) 0.4788(15) 0.052(3) Uiso 0.5 1 d . . P A 2
H4 H 1.065918 0.622184 0.430652 0.062 Uiso 0.5 1 calc R . P A 2
C7 C 0.863(2) 0.4741(12) 0.5926(17) 0.071(5) Uiso 0.5 1 d . . P A 2
H7 H 0.862331 0.413260 0.623982 0.086 Uiso 0.5 1 calc R . P A 2
C9 C 0.872(2) 0.6546(13) 0.5052(17) 0.073(5) Uiso 0.5 1 d . . P A 2
H9 H 0.871818 0.717091 0.482616 0.088 Uiso 0.5 1 calc R . P A 2
C12 C 0.624(2) 0.6748(12) 0.5868(17) 0.058(5) Uiso 0.5 1 d . . P A 2
H12 H 0.623207 0.736775 0.560911 0.070 Uiso 0.5 1 calc R . P A 2
O0AA O 0.1068(14) 0.4200(9) 0.8244(13) 0.082(4) Uiso 0.5 1 d . . P B 2
C3 C 0.145(3) 0.2773(18) 0.891(2) 0.098(8) Uiso 0.5 1 d . . P B 1
H3A H 0.118408 0.259013 0.981507 0.147 Uiso 0.5 1 calc GR . P B 1
H3B H 0.224845 0.238495 0.865854 0.147 Uiso 0.5 1 calc GR . P B 1
H3C H 0.057825 0.271270 0.823033 0.147 Uiso 0.5 1 calc GR . P B 1


_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
Fe01 N004 2.219(4) . ?
Fe01 N005 2.247(4) . ?
Fe01 N006 2.133(6) . ?
Fe01 N007 2.335(13) . ?
Fe01 N008 2.098(5) . ?
Fe01 N00E 2.071(7) . ?
Fe01 N3 2.042(12) . ?
S002 C00A 1.629(7) . ?
S003 C00K 1.623(8) . ?
N004 C00D 1.336(7) . ?
N004 C00P 1.331(7) . ?
N005 H005 0.9900 . ?
N005 C00B 1.497(7) . ?
N005 C00H 1.486(6) . ?
N006 C00G 1.464(7) . ?
N006 C00O 1.316(16) . ?
N006 C12 1.255(18) . ?
N007 C00N 1.360(19) . ?
N007 C00U 1.317(16) . ?
N008 C00A 1.148(7) . ?
O009 C00C 1.223(14) . ?
C00B H00B 0.9900 . ?
C00B C00G 1.528(7) . ?
C00B C00Q 1.524(8) . ?
C00C C00L 1.520(10) . ?
C00C C00V 1.52(2) . ?
C00C O0AA 1.224(14) . ?
C00C C3 1.44(3) . ?
C00D C00H 1.519(8) . ?
C00D C00J 1.369(8) . ?
N00E C00K 1.149(8) . ?
C00F H00A 0.9800 . ?
C00F H00C 0.9800 . ?
C00F C00I 1.492(9) . ?
C00F C00Q 1.522(10) . ?
C00G H00G 0.9900 . ?
C00G C00M 1.528(9) . ?
C00H H00H 0.9900 . ?
C00H C00L 1.525(10) . ?
C00I H00D 0.9800 . ?
C00I H00E 0.9800 . ?
C00I C00M 1.500(9) . ?
C00J H00J 0.9400 . ?
C00J C00R 1.363(10) . ?
C00L H00F 0.9800 . ?
C00L H00I 0.9800 . ?
C00M H00K 0.9800 . ?
C00M H00L 0.9800 . ?
C00N C00O 1.46(2) . ?
C00N C00X 1.378(18) . ?
C00O H00O 0.9400 . ?
C00P H00P 0.9400 . ?
C00P C00T 1.382(8) . ?
C00Q H00M 0.9800 . ?
C00Q H00N 0.9800 . ?
C00R H00R 0.9400 . ?
C00R C00T 1.356(11) . ?
C00S H00S 0.9400 . ?
C00S C00U 1.394(19) . ?
C00S C00W 1.44(2) . ?
C00T H00T 0.9400 . ?
C00U H00U 0.9400 . ?
C00V H00Q 0.9700 . ?
C00V H00V 0.9700 . ?
C00V H00W 0.9700 . ?
C00W H00X 0.9400 . ?
C00W C00X 1.39(2) . ?
C00X H00Y 0.9400 . ?
C1 H1 0.9400 . ?
C1 C4 1.43(2) . ?
C1 C7 1.42(2) . ?
C2 N3 1.34(2) . ?
C2 C9 1.38(2) . ?
C2 C12 1.47(2) . ?
N3 C7 1.37(2) . ?
C4 H4 0.9400 . ?
C4 C9 1.36(2) . ?
C7 H7 0.9400 . ?
C9 H9 0.9400 . ?
C12 H12 0.9400 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 Fe01 N005 73.54(17) . . ?
N004 Fe01 N007 95.9(3) . . ?
N005 Fe01 N007 142.2(4) . . ?
N006 Fe01 N004 95.55(18) . . ?
N006 Fe01 N005 75.86(17) . . ?
N006 Fe01 N007 69.0(4) . . ?
N008 Fe01 N004 163.1(2) . . ?
N008 Fe01 N005 92.41(18) . . ?
N008 Fe01 N006 89.8(2) . . ?
N008 Fe01 N007 101.0(3) . . ?
N00E Fe01 N004 86.5(2) . . ?
N00E Fe01 N005 116.1(2) . . ?
N00E Fe01 N006 167.8(2) . . ?
N00E Fe01 N007 98.9(4) . . ?
N00E Fe01 N008 91.6(2) . . ?
N3 Fe01 N004 93.8(3) . . ?
N3 Fe01 N005 151.5(4) . . ?
N3 Fe01 N006 80.2(4) . . ?
N3 Fe01 N008 102.9(3) . . ?
N3 Fe01 N00E 87.7(4) . . ?
C00D N004 Fe01 116.1(4) . . ?
C00P N004 Fe01 125.7(4) . . ?
C00P N004 C00D 117.9(5) . . ?
Fe01 N005 H005 108.8 . . ?
C00B N005 Fe01 111.0(3) . . ?
C00B N005 H005 108.8 . . ?
C00H N005 Fe01 108.1(3) . . ?
C00H N005 H005 108.8 . . ?
C00H N005 C00B 111.4(4) . . ?
C00G N006 Fe01 116.2(4) . . ?
C00O N006 Fe01 127.9(8) . . ?
C00O N006 C00G 115.2(9) . . ?
C12 N006 Fe01 110.1(9) . . ?
C12 N006 C00G 133.6(10) . . ?
C00N N007 Fe01 115.4(8) . . ?
C00U N007 Fe01 122.5(11) . . ?
C00U N007 C00N 122.1(13) . . ?
C00A N008 Fe01 176.6(5) . . ?
N008 C00A S002 178.3(6) . . ?
N005 C00B H00B 108.1 . . ?
N005 C00B C00G 108.1(4) . . ?
N005 C00B C00Q 113.6(5) . . ?
C00G C00B H00B 108.1 . . ?
C00Q C00B H00B 108.1 . . ?
C00Q C00B C00G 110.7(5) . . ?
O009 C00C C00L 117.9(9) . . ?
O009 C00C C3 118.3(13) . . ?
C00L C00C C00V 109.9(11) . . ?
O0AA C00C C00L 122.3(9) . . ?
O0AA C00C C00V 127.2(13) . . ?
C3 C00C C00L 123.2(12) . . ?
N004 C00D C00H 116.4(4) . . ?
N004 C00D C00J 122.3(6) . . ?
C00J C00D C00H 121.2(6) . . ?
C00K N00E Fe01 176.7(7) . . ?
H00A C00F H00C 108.0 . . ?
C00I C00F H00A 109.3 . . ?
C00I C00F H00C 109.3 . . ?
C00I C00F C00Q 111.6(6) . . ?
C00Q C00F H00A 109.3 . . ?
C00Q C00F H00C 109.3 . . ?
N006 C00G C00B 105.9(4) . . ?
N006 C00G H00G 107.3 . . ?
N006 C00G C00M 117.6(5) . . ?
C00B C00G H00G 107.3 . . ?
C00M C00G C00B 111.0(5) . . ?
C00M C00G H00G 107.3 . . ?
N005 C00H C00D 108.2(4) . . ?
N005 C00H H00H 109.7 . . ?
N005 C00H C00L 110.1(5) . . ?
C00D C00H H00H 109.7 . . ?
C00D C00H C00L 109.4(5) . . ?
C00L C00H H00H 109.7 . . ?
C00F C00I H00D 109.4 . . ?
C00F C00I H00E 109.4 . . ?
C00F C00I C00M 111.2(6) . . ?
H00D C00I H00E 108.0 . . ?
C00M C00I H00D 109.4 . . ?
C00M C00I H00E 109.4 . . ?
C00D C00J H00J 120.6 . . ?
C00R C00J C00D 118.8(7) . . ?
C00R C00J H00J 120.6 . . ?
N00E C00K S003 179.1(7) . . ?
C00C C00L C00H 115.2(6) . . ?
C00C C00L H00F 108.5 . . ?
C00C C00L H00I 108.5 . . ?
C00H C00L H00F 108.5 . . ?
C00H C00L H00I 108.5 . . ?
H00F C00L H00I 107.5 . . ?
C00G C00M H00K 109.4 . . ?
C00G C00M H00L 109.4 . . ?
C00I C00M C00G 111.0(6) . . ?
C00I C00M H00K 109.4 . . ?
C00I C00M H00L 109.4 . . ?
H00K C00M H00L 108.0 . . ?
N007 C00N C00O 116.5(12) . . ?
N007 C00N C00X 120.5(13) . . ?
C00X C00N C00O 122.9(13) . . ?
N006 C00O C00N 110.6(13) . . ?
N006 C00O H00O 124.7 . . ?
C00N C00O H00O 124.7 . . ?
N004 C00P H00P 118.6 . . ?
N004 C00P C00T 122.8(7) . . ?
C00T C00P H00P 118.6 . . ?
C00B C00Q H00M 109.5 . . ?
C00B C00Q H00N 109.5 . . ?
C00F C00Q C00B 110.9(6) . . ?
C00F C00Q H00M 109.5 . . ?
C00F C00Q H00N 109.5 . . ?
H00M C00Q H00N 108.0 . . ?
C00J C00R H00R 119.9 . . ?
C00T C00R C00J 120.1(6) . . ?
C00T C00R H00R 119.9 . . ?
C00U C00S H00S 120.9 . . ?
C00U C00S C00W 118.2(12) . . ?
C00W C00S H00S 120.9 . . ?
C00P C00T H00T 121.0 . . ?
C00R C00T C00P 118.1(7) . . ?
C00R C00T H00T 121.0 . . ?
N007 C00U C00S 121.1(13) . . ?
N007 C00U H00U 119.4 . . ?
C00S C00U H00U 119.4 . . ?
C00C C00V H00Q 109.5 . . ?
C00C C00V H00V 109.5 . . ?
C00C C00V H00W 109.5 . . ?
H00Q C00V H00V 109.5 . . ?
H00Q C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?
C00S C00W H00X 120.8 . . ?
C00X C00W C00S 118.3(13) . . ?
C00X C00W H00X 120.8 . . ?
C00N C00X C00W 119.7(14) . . ?
C00N C00X H00Y 120.1 . . ?
C00W C00X H00Y 120.1 . . ?
C4 C1 H1 119.2 . . ?
C7 C1 H1 119.2 . . ?
C7 C1 C4 121.7(16) . . ?
N3 C2 C9 125.4(17) . . ?
N3 C2 C12 114.6(14) . . ?
C9 C2 C12 120.0(19) . . ?
C2 N3 Fe01 113.5(9) . . ?
C2 N3 C7 117.8(13) . . ?
C7 N3 Fe01 128.6(11) . . ?
C1 C4 H4 121.9 . . ?
C9 C4 C1 116.3(16) . . ?
C9 C4 H4 121.9 . . ?
C1 C7 H7 120.6 . . ?
N3 C7 C1 118.8(16) . . ?
N3 C7 H7 120.6 . . ?
C2 C9 H9 120.1 . . ?
C4 C9 C2 119.7(19) . . ?
C4 C9 H9 120.1 . . ?
N006 C12 C2 121.5(16) . . ?
N006 C12 H12 119.2 . . ?
C2 C12 H12 119.2 . . ?
C00C C3 H3A 109.5 . . ?
C00C C3 H3B 109.5 . . ?
C00C C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.264
_oxdiff_exptl_absorpt_empirical_full_min 0.573
####################################################################### 
# 
# 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_agrmos_01sa_vt_2_150_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343610'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H25 Fe N6 O S2'
_chemical_formula_sum            'C23 H25 Fe N6 O S2'
_chemical_formula_weight         521.46
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9161(4)
_cell_length_b                   14.5306(6)
_cell_length_c                   9.6438(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.383(4)
_cell_angle_gamma                90
_cell_volume                     1241.67(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    149.8(4)
_cell_measurement_theta_max      24.0450
_cell_measurement_theta_min      3.2560
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.570
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12097
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.832
_diffrn_reflns_theta_min         2.952
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.8(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  28.00   1.00    5.00    --  -21.11 -19.00 -60.00  123
  2  ω    -53.00  21.00   1.00    5.00    --  -21.11  77.00 -30.00   74
  3  ω    -24.00  46.00   1.00    5.00    --  -21.11  57.00 120.00   70
  4  ω    -10.00  42.00   1.00    5.00    --   21.90  77.00-150.00   52
  5  ω     14.00  79.00   1.00    5.00    --   21.90  57.00 120.00   65
  6  ω    -10.00  42.00   1.00    5.00    --   21.90  77.00 -30.00   52
  7  ω    -10.00  16.00   1.00    5.00    --   21.90  77.00 150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0795628000
_diffrn_orient_matrix_UB_12      0.0038524000
_diffrn_orient_matrix_UB_13      -0.0029478000
_diffrn_orient_matrix_UB_21      0.0066296000
_diffrn_orient_matrix_UB_22      0.0486285000
_diffrn_orient_matrix_UB_23      0.0032401000
_diffrn_orient_matrix_UB_31      -0.0053921000
_diffrn_orient_matrix_UB_32      0.0019642000
_diffrn_orient_matrix_UB_33      -0.0738904000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                4521
_reflns_number_total             6271
_reflns_odcompleteness_completeness 90.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.77
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 1535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.2115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1206
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N008-C00O = N7-C8 = N008-C00U = N7-C11
 1.34 with sigma of 0.02
3. Rigid bond restraints
 C00T, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C00T \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Others
 Fixed Sof: N008(0.5) C00K(0.5) H00K(0.5) C00O(0.5) C00T(0.5) H00T(0.5)
 C00U(0.5) H00U(0.5) C00W(0.5) H00W(0.5) C00X(0.5) H00X(0.5) C5(0.5) H5(0.5)
 C6(0.5) H6(0.5) N7(0.5) C8(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C20(0.5)
 H20(0.5)
6.a Ternary CH refined with riding coordinates:
 N005(H005), C00E(H00E), C00I(H00I)
6.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00J(H00C,H00D), C00L(H00F,H00G), C00M(H00J,H00L), C00P(H00M,
 H00N)
6.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X), C5(H5), C6(H6), C11(H11), C12(H12),
 C20(H20)
6.d Idealised Me refined as rotating group:
 C00V(H00O,H00P,H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.55035(8) 0.50461(6) 0.68628(7) 0.0377(2) Uani 1 1 d . . . . .
S002 S 0.21681(19) 0.40905(13) 0.27775(15) 0.0576(4) Uani 1 1 d . . . . .
S003 S 0.7037(2) 0.18691(13) 0.74928(19) 0.0674(5) Uani 1 1 d . . . . .
N004 N 0.6462(5) 0.5243(3) 0.9013(4) 0.0391(11) Uani 1 1 d . . . . .
N005 N 0.3564(5) 0.5400(3) 0.8010(4) 0.0321(9) Uani 1 1 d . . . . .
H005 H 0.262709 0.511763 0.752237 0.038 Uiso 1 1 calc R . . . .
O007 O 0.1006(6) 0.4257(4) 0.8529(6) 0.0783(15) Uani 1 1 d . . . . .
N008 N 0.747(2) 0.556(2) 0.587(3) 0.034(5) Uani 0.5 1 d D . P A 1
N009 N 0.4092(6) 0.4693(3) 0.5070(5) 0.0467(12) Uani 1 1 d . . . . .
C00A C 0.1928(8) 0.3704(5) 0.8969(7) 0.0536(16) Uani 1 1 d . . . . .
N00B N 0.6209(7) 0.3706(4) 0.7111(5) 0.0612(15) Uani 1 1 d . . . . .
C00C C 0.5476(6) 0.5197(4) 0.9984(5) 0.0375(12) Uani 1 1 d . . . . .
C00D C 0.3302(7) 0.4446(4) 0.4099(6) 0.0419(13) Uani 1 1 d . . . . .
C00E C 0.3366(6) 0.6421(3) 0.8059(5) 0.0349(11) Uani 1 1 d . . . . .
H00E H 0.414456 0.667392 0.878587 0.042 Uiso 1 1 calc R . . . .
C00F C 0.1639(8) 0.7768(5) 0.8351(7) 0.0583(17) Uani 1 1 d . . . . .
H00A H 0.060102 0.793996 0.852352 0.070 Uiso 1 1 calc R . . . .
H00B H 0.235003 0.805391 0.908875 0.070 Uiso 1 1 calc R . . . .
C00G C 0.3668(6) 0.6814(4) 0.6643(5) 0.0358(11) Uani 1 1 d . . . . .
C00H C 0.5940(7) 0.5266(4) 1.1384(5) 0.0486(15) Uani 1 1 d . . . . .
H00H H 0.522382 0.525665 1.204368 0.058 Uiso 1 1 calc R . . . .
C00I C 0.3848(6) 0.5009(4) 0.9445(4) 0.0357(10) Uani 1 1 d . . . . .
H00I H 0.316906 0.531188 1.006677 0.043 Uiso 1 1 calc R . . . .
C00J C 0.3562(7) 0.3980(4) 0.9409(6) 0.0445(13) Uani 1 1 d . . . . .
H00C H 0.387397 0.372429 1.034819 0.053 Uiso 1 1 calc R . . . .
H00D H 0.420789 0.369487 0.875546 0.053 Uiso 1 1 calc R . . . .
C00K C 0.594(3) 0.693(2) 0.565(3) 0.030(4) Uani 0.5 1 d . . P A 1
H00K H 0.565384 0.752604 0.529689 0.036 Uiso 0.5 1 calc R . P A 1
C00L C 0.3492(7) 0.7859(4) 0.6609(6) 0.0475(14) Uani 1 1 d . . . . .
H00F H 0.426569 0.814110 0.729539 0.057 Uiso 1 1 calc R . . . .
H00G H 0.364921 0.809213 0.567105 0.057 Uiso 1 1 calc R . . . .
C00M C 0.1951(7) 0.8128(4) 0.6945(6) 0.0527(15) Uani 1 1 d . . . . .
H00J H 0.118481 0.788165 0.621781 0.063 Uiso 1 1 calc R . . . .
H00L H 0.186526 0.880695 0.693762 0.063 Uiso 1 1 calc R . . . .
C00N C 0.6550(7) 0.2938(5) 0.7281(6) 0.0492(15) Uani 1 1 d . . . . .
C00O C 0.741(4) 0.645(2) 0.543(3) 0.032(4) Uani 0.5 1 d D . P A 1
C00P C 0.1809(7) 0.6719(4) 0.8422(6) 0.0476(15) Uani 1 1 d . . . . .
H00M H 0.101692 0.643083 0.776101 0.057 Uiso 1 1 calc R . . . .
H00N H 0.166976 0.650457 0.937341 0.057 Uiso 1 1 calc R . . . .
C00Q C 0.7929(7) 0.5334(4) 0.9454(6) 0.0543(17) Uani 1 1 d . . . . .
H00Q H 0.862712 0.537641 0.878083 0.065 Uiso 1 1 calc R . . . .
C00R C 0.7454(8) 0.5348(4) 1.1820(6) 0.0586(19) Uani 1 1 d . . . . .
H00R H 0.779512 0.539096 1.278644 0.070 Uiso 1 1 calc R . . . .
C00S C 0.8470(9) 0.5369(4) 1.0854(7) 0.0592(19) Uani 1 1 d . . . . .
H00S H 0.952301 0.540612 1.113963 0.071 Uiso 1 1 calc R . . . .
C00T C 0.9931(12) 0.5489(11) 0.5053(11) 0.029(2) Uiso 0.5 1 d . U P A 1
H00T H 1.080846 0.513666 0.494755 0.035 Uiso 0.5 1 calc R . P A 1
C00U C 0.8741(11) 0.5122(9) 0.5677(11) 0.033(2) Uiso 0.5 1 d D . P A 1
H00U H 0.883718 0.450318 0.599300 0.039 Uiso 0.5 1 calc R . P A 1
C00V C 0.1570(11) 0.2718(5) 0.9142(9) 0.085(3) Uani 1 1 d . . . . .
H00O H 0.050537 0.260861 0.881048 0.128 Uiso 1 1 calc GR . . . .
H00P H 0.175902 0.255096 1.013072 0.128 Uiso 1 1 calc GR . . . .
H00V H 0.220695 0.234225 0.860022 0.128 Uiso 1 1 calc GR . . . .
C00W C 0.9789(14) 0.6429(10) 0.4569(12) 0.040(3) Uiso 0.5 1 d . . P A 1
H00W H 1.055573 0.670519 0.409849 0.048 Uiso 0.5 1 calc R . P A 1
C00X C 0.8497(14) 0.6924(10) 0.4809(12) 0.042(3) Uiso 0.5 1 d . . P A 1
H00X H 0.837282 0.755322 0.455560 0.050 Uiso 0.5 1 calc R . P A 1
C5 C 0.9870(16) 0.5055(14) 0.5293(14) 0.061(4) Uiso 0.5 1 d . U P A 2
H5 H 1.068248 0.464550 0.520081 0.073 Uiso 0.5 1 calc R . P A 2
C6 C 0.9935(14) 0.5961(12) 0.4795(13) 0.040(3) Uiso 0.5 1 d . . P A 2
H6 H 1.075529 0.616219 0.432214 0.048 Uiso 0.5 1 calc R . P A 2
N7 N 0.751(3) 0.536(2) 0.609(4) 0.064(11) Uani 0.5 1 d D . P A 2
C8 C 0.756(6) 0.626(3) 0.568(4) 0.071(13) Uani 0.5 1 d D . P A 2
C11 C 0.8630(16) 0.4752(11) 0.5920(14) 0.048(3) Uiso 0.5 1 d D . P A 2
H11 H 0.856544 0.413323 0.622371 0.058 Uiso 0.5 1 calc R . P A 2
C12 C 0.8782(18) 0.6542(12) 0.5011(16) 0.060(4) Uiso 0.5 1 d . . P A 2
H12 H 0.881737 0.715950 0.469225 0.072 Uiso 0.5 1 calc R . P A 2
C20 C 0.631(3) 0.681(2) 0.589(3) 0.043(7) Uani 0.5 1 d . . P A 2
H20 H 0.631655 0.745026 0.567105 0.052 Uiso 0.5 1 calc R . P A 2
N2 N 0.5130(5) 0.6443(3) 0.6377(5) 0.0409(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N004 2.172(4) . ?
Fe01 N005 2.215(4) . ?
Fe01 N008 2.22(2) . ?
Fe01 N009 2.086(5) . ?
Fe01 N00B 2.052(6) . ?
Fe01 N7 2.07(3) . ?
Fe01 N2 2.101(5) . ?
S002 C00D 1.621(6) . ?
S003 C00N 1.620(7) . ?
N004 C00C 1.356(7) . ?
N004 C00Q 1.336(7) . ?
N005 H005 1.0000 . ?
N005 C00E 1.495(6) . ?
N005 C00I 1.491(6) . ?
O007 C00A 1.194(8) . ?
N008 C00O 1.35(2) . ?
N008 C00U 1.337(16) . ?
N009 C00D 1.164(7) . ?
C00A C00J 1.525(9) . ?
C00A C00V 1.481(10) . ?
N00B C00N 1.163(8) . ?
C00C C00H 1.371(7) . ?
C00C C00I 1.511(7) . ?
C00E H00E 1.0000 . ?
C00E C00G 1.531(7) . ?
C00E C00P 1.532(8) . ?
C00F H00A 0.9900 . ?
C00F H00B 0.9900 . ?
C00F C00M 1.508(9) . ?
C00F C00P 1.532(9) . ?
C00G C00L 1.527(8) . ?
C00G N2 1.459(7) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.374(9) . ?
C00I H00I 1.0000 . ?
C00I C00J 1.517(9) . ?
C00J H00C 0.9900 . ?
C00J H00D 0.9900 . ?
C00K H00K 0.9500 . ?
C00K C00O 1.53(4) . ?
C00K N2 1.27(3) . ?
C00L H00F 0.9900 . ?
C00L H00G 0.9900 . ?
C00L C00M 1.498(9) . ?
C00M H00J 0.9900 . ?
C00M H00L 0.9900 . ?
C00O C00X 1.38(4) . ?
C00P H00M 0.9900 . ?
C00P H00N 0.9900 . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.383(8) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.370(10) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00U 1.384(17) . ?
C00T C00W 1.444(17) . ?
C00U H00U 0.9500 . ?
C00V H00O 0.9800 . ?
C00V H00P 0.9800 . ?
C00V H00V 0.9800 . ?
C00W H00W 0.9500 . ?
C00W C00X 1.399(18) . ?
C00X H00X 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.40(2) . ?
C5 C11 1.39(2) . ?
C6 H6 0.9500 . ?
C6 C12 1.36(2) . ?
N7 C8 1.37(2) . ?
N7 C11 1.36(2) . ?
C8 C12 1.39(5) . ?
C8 C20 1.40(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C20 H20 0.9500 . ?
C20 N2 1.32(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
N004 Fe01 N005 74.85(16) . . ?
N004 Fe01 N008 96.9(8) . . ?
N005 Fe01 N008 146.5(7) . . ?
N009 Fe01 N004 163.88(19) . . ?
N009 Fe01 N005 92.20(17) . . ?
N009 Fe01 N008 99.2(8) . . ?
N009 Fe01 N2 89.22(18) . . ?
N00B Fe01 N004 86.02(18) . . ?
N00B Fe01 N005 114.1(2) . . ?
N00B Fe01 N008 97.2(7) . . ?
N00B Fe01 N009 90.73(19) . . ?
N00B Fe01 N7 89.3(9) . . ?
N00B Fe01 N2 169.0(2) . . ?
N7 Fe01 N004 92.9(10) . . ?
N7 Fe01 N005 152.2(9) . . ?
N7 Fe01 N009 102.8(10) . . ?
N7 Fe01 N2 79.9(9) . . ?
N2 Fe01 N004 96.96(17) . . ?
N2 Fe01 N005 76.93(16) . . ?
N2 Fe01 N008 71.9(7) . . ?
C00C N004 Fe01 115.9(3) . . ?
C00Q N004 Fe01 125.8(4) . . ?
C00Q N004 C00C 118.2(4) . . ?
Fe01 N005 H005 109.1 . . ?
C00E N005 Fe01 110.3(3) . . ?
C00E N005 H005 109.1 . . ?
C00I N005 Fe01 108.3(3) . . ?
C00I N005 H005 109.1 . . ?
C00I N005 C00E 111.0(4) . . ?
C00O N008 Fe01 117.1(17) . . ?
C00U N008 Fe01 128(2) . . ?
C00U N008 C00O 114(2) . . ?
C00D N009 Fe01 176.1(5) . . ?
O007 C00A C00J 121.4(6) . . ?
O007 C00A C00V 122.9(7) . . ?
C00V C00A C00J 115.7(7) . . ?
C00N N00B Fe01 176.9(6) . . ?
N004 C00C C00H 121.9(5) . . ?
N004 C00C C00I 116.3(4) . . ?
C00H C00C C00I 121.6(5) . . ?
N009 C00D S002 178.3(6) . . ?
N005 C00E H00E 108.2 . . ?
N005 C00E C00G 108.0(4) . . ?
N005 C00E C00P 113.6(5) . . ?
C00G C00E H00E 108.2 . . ?
C00G C00E C00P 110.6(4) . . ?
C00P C00E H00E 108.2 . . ?
H00A C00F H00B 108.0 . . ?
C00M C00F H00A 109.5 . . ?
C00M C00F H00B 109.5 . . ?
C00M C00F C00P 110.9(5) . . ?
C00P C00F H00A 109.5 . . ?
C00P C00F H00B 109.5 . . ?
C00L C00G C00E 111.2(4) . . ?
N2 C00G C00E 105.5(4) . . ?
N2 C00G C00L 117.1(5) . . ?
C00C C00H H00H 120.5 . . ?
C00C C00H C00R 119.1(6) . . ?
C00R C00H H00H 120.5 . . ?
N005 C00I C00C 107.9(4) . . ?
N005 C00I H00I 109.7 . . ?
N005 C00I C00J 110.1(4) . . ?
C00C C00I H00I 109.7 . . ?
C00C C00I C00J 109.8(4) . . ?
C00J C00I H00I 109.7 . . ?
C00A C00J H00C 108.6 . . ?
C00A C00J H00D 108.6 . . ?
C00I C00J C00A 114.7(5) . . ?
C00I C00J H00C 108.6 . . ?
C00I C00J H00D 108.6 . . ?
H00C C00J H00D 107.6 . . ?
C00O C00K H00K 124.3 . . ?
N2 C00K H00K 124.3 . . ?
N2 C00K C00O 111(2) . . ?
C00G C00L H00F 109.6 . . ?
C00G C00L H00G 109.6 . . ?
H00F C00L H00G 108.1 . . ?
C00M C00L C00G 110.4(5) . . ?
C00M C00L H00F 109.6 . . ?
C00M C00L H00G 109.6 . . ?
C00F C00M H00J 109.3 . . ?
C00F C00M H00L 109.3 . . ?
C00L C00M C00F 111.7(5) . . ?
C00L C00M H00J 109.3 . . ?
C00L C00M H00L 109.3 . . ?
H00J C00M H00L 107.9 . . ?
N00B C00N S003 179.0(6) . . ?
N008 C00O C00K 113(3) . . ?
N008 C00O C00X 128(2) . . ?
C00X C00O C00K 119(3) . . ?
C00E C00P H00M 109.4 . . ?
C00E C00P H00N 109.4 . . ?
C00F C00P C00E 111.0(5) . . ?
C00F C00P H00M 109.4 . . ?
C00F C00P H00N 109.4 . . ?
H00M C00P H00N 108.0 . . ?
N004 C00Q H00Q 118.7 . . ?
N004 C00Q C00S 122.5(6) . . ?
C00S C00Q H00Q 118.7 . . ?
C00H C00R H00R 120.1 . . ?
C00S C00R C00H 119.7(5) . . ?
C00S C00R H00R 120.1 . . ?
C00Q C00S H00S 120.7 . . ?
C00R C00S C00Q 118.5(6) . . ?
C00R C00S H00S 120.7 . . ?
C00U C00T H00T 121.3 . . ?
C00U C00T C00W 117.5(11) . . ?
C00W C00T H00T 121.3 . . ?
N008 C00U C00T 125.5(17) . . ?
N008 C00U H00U 117.2 . . ?
C00T C00U H00U 117.2 . . ?
C00A C00V H00O 109.5 . . ?
C00A C00V H00P 109.5 . . ?
C00A C00V H00V 109.5 . . ?
H00O C00V H00P 109.5 . . ?
H00O C00V H00V 109.5 . . ?
H00P C00V H00V 109.5 . . ?
C00T C00W H00W 120.8 . . ?
C00X C00W C00T 118.4(11) . . ?
C00X C00W H00W 120.8 . . ?
C00O C00X C00W 116.5(17) . . ?
C00O C00X H00X 121.8 . . ?
C00W C00X H00X 121.8 . . ?
C6 C5 H5 119.6 . . ?
C11 C5 H5 119.6 . . ?
C11 C5 C6 120.8(14) . . ?
C5 C6 H6 121.1 . . ?
C12 C6 C5 117.8(13) . . ?
C12 C6 H6 121.1 . . ?
C8 N7 Fe01 112(3) . . ?
C11 N7 Fe01 125(2) . . ?
C11 N7 C8 123(3) . . ?
N7 C8 C12 118(4) . . ?
N7 C8 C20 117(4) . . ?
C12 C8 C20 125(3) . . ?
C5 C11 H11 120.9 . . ?
N7 C11 C5 118(2) . . ?
N7 C11 H11 120.9 . . ?
C6 C12 C8 122(2) . . ?
C6 C12 H12 118.9 . . ?
C8 C12 H12 118.9 . . ?
C8 C20 H20 120.0 . . ?
N2 C20 C8 120(3) . . ?
N2 C20 H20 120.0 . . ?
C00G N2 Fe01 116.1(3) . . ?
C00K N2 Fe01 125.3(12) . . ?
C00K N2 C00G 117.2(12) . . ?
C20 N2 Fe01 111.2(13) . . ?
C20 N2 C00G 132.7(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.396
_oxdiff_exptl_absorpt_empirical_full_min 0.544
####################################################################### 
# 
# 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_agrmos1_8a_vt_1_300_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343618'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H25 Fe N6 O Se2'
_chemical_formula_sum            'C23 H25 Fe N6 O Se2'
_chemical_formula_weight         615.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9670(5)
_cell_length_b                   14.6787(8)
_cell_length_c                   9.9286(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.401(5)
_cell_angle_gamma                90
_cell_volume                     1295.95(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2078
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      16.6350
_cell_measurement_theta_min      3.1840
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.507
_exptl_absorpt_coefficient_mu    3.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_unetI/netI     0.2146
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21626
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         2.882
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  46.00   1.00   15.00    --  -22.71  57.00 120.00   84
  2  ω    -80.00  -9.00   1.00   15.00    --  -22.71 124.00-117.00   71
  3  ω      2.00  92.00   1.00   15.00    --   23.49  57.00   0.00   90
  4  ω     -4.00  96.00   1.00   15.00    --   23.49  38.00 -90.00  100
  5  ω     -8.00  39.00   1.00   15.00    --   23.49  77.00  90.00   47
  6  ω     38.00  79.00   1.00   15.00    --   23.49-124.00 163.00   41
  7  ω     -8.00  33.00   1.00   15.00    --   23.49  77.00 -30.00   41
  8  ω    -23.00  98.00   1.00   15.00    --   23.49  19.00-180.00  121
  9  ω     39.00  97.00   1.00   15.00    --   23.49 178.00 120.00   58
 10  ω     -8.00  41.00   1.00   15.00    --   23.49  77.00-180.00   49
 11  ω    -46.00  19.00   1.00   15.00    --   23.49 -57.00-150.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0226214000
_diffrn_orient_matrix_UB_12      0.0436689000
_diffrn_orient_matrix_UB_13      0.0202430000
_diffrn_orient_matrix_UB_21      0.0585026000
_diffrn_orient_matrix_UB_22      0.0202619000
_diffrn_orient_matrix_UB_23      -0.0313988000
_diffrn_orient_matrix_UB_31      -0.0492345000
_diffrn_orient_matrix_UB_32      0.0040260000
_diffrn_orient_matrix_UB_33      -0.0616472000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                2279
_reflns_number_total             7211
_reflns_odcompleteness_completeness 93.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 660 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         7211
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2576
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1323
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N008-C00G = N8-C7 = N8-C5 = N008-C00P
 1.34 with sigma of 0.02
 N11-C14 = N007-C00Q
 1.29 with sigma of 0.02
 N007-C00C = N11-C00C
 1.45 with sigma of 0.02
3. Others
 Fixed Sof: N007(0.5) N008(0.5) C00G(0.5) C00W(0.5) H00W(0.5) C00U(0.5)
 H00U(0.5) C00K(0.5) H00K(0.5) C00P(0.5) H00P(0.5) C00Q(0.5) H00Q(0.5) C7(0.5)
 C12(0.5) H12(0.5) C0AA(0.5) H0AA(0.5) C10(0.5) H10(0.5) C5(0.5) H5(0.5)
 N8(0.5) N11(0.5) C14(0.5) H14(0.5)
4.a Ternary CH refined with riding coordinates:
 N004(H004), C00E(H00E), C00L(H00L)
4.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00I(H00C,H00D), C00J(H00F,H00G), C00R(H00H,H00I), C00S(H00J,
 H00N)
4.c Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00U(H00U), C00K(H00K), C00P(H00P), C00M(H00M), C00O(H00O),
 C00Q(H00Q), C00T(H00T), C00V(H00V), C12(H12), C0AA(H0AA), C10(H10), C5(H5),
 C14(H14)
4.d Fitted hexagon refined as free rotating group:
 N008(C00G,C00W,C00U,C00K,C00P), C7(C12,C0AA,C10,C5,N8)
4.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.21524(19) 0.58635(12) 0.27102(16) 0.1001(6) Uani 1 1 d . . . . .
Se02 Se 0.7019(2) 0.81724(12) 0.74756(17) 0.1105(7) Uani 1 1 d . . . . .
Fe03 Fe 0.5561(2) 0.49111(15) 0.68630(17) 0.0692(6) Uani 1 1 d . . . . .
N004 N 0.3654(10) 0.4579(7) 0.7981(8) 0.060(3) Uani 1 1 d . . . . .
H004 H 0.273680 0.487040 0.753466 0.072 Uiso 1 1 calc R . . . .
N005 N 0.6552(12) 0.4706(8) 0.8956(10) 0.066(3) Uani 1 1 d . . . . .
C006 C 0.202(2) 0.6220(15) 0.8936(19) 0.102(6) Uani 1 1 d . . . . .
N007 N 0.520(3) 0.364(2) 0.651(4) 0.070(14) Uiso 0.5 1 d D . P A 1
N008 N 0.7459(19) 0.4679(13) 0.6070(19) 0.071(8) Uiso 0.5 1 d D . P A 1
C00G C 0.748(2) 0.3784(13) 0.562(2) 0.054(7) Uiso 0.5 1 d DG . P A 1
C00W C 0.868(2) 0.3469(11) 0.500(2) 0.095(11) Uiso 0.5 1 d G . P A 1
H00W H 0.869568 0.287027 0.469332 0.114 Uiso 0.5 1 calc R . P A 1
C00U C 0.987(2) 0.4049(15) 0.483(2) 0.072(8) Uiso 0.5 1 d G . P A 1
H00U H 1.067985 0.383836 0.442053 0.087 Uiso 0.5 1 calc R . P A 1
C00K C 0.985(2) 0.4944(14) 0.529(2) 0.088(9) Uiso 0.5 1 d G . P A 1
H00K H 1.064992 0.533239 0.517895 0.106 Uiso 0.5 1 calc R . P A 1
C00P C 0.865(2) 0.5259(11) 0.5906(19) 0.088(10) Uiso 0.5 1 d DG . P A 1
H00P H 0.863584 0.585833 0.621017 0.106 Uiso 0.5 1 calc R . P A 1
N009 N 0.4125(12) 0.5292(7) 0.5124(11) 0.077(4) Uani 1 1 d . . . . .
C00A C 0.1905(14) 0.3251(11) 0.8375(12) 0.074(4) Uani 1 1 d . . . . .
H00A H 0.178087 0.346887 0.927587 0.089 Uiso 1 1 calc R . . . .
H00B H 0.111640 0.351941 0.773717 0.089 Uiso 1 1 calc R . . . .
O00B O 0.1154(14) 0.5744(11) 0.8456(17) 0.155(6) Uani 1 1 d . . . . .
C00C C 0.3701(14) 0.3198(11) 0.6642(12) 0.064(4) Uani 1 1 d D . . . .
C00D C 0.3373(15) 0.5498(10) 0.4157(14) 0.074(4) Uani 1 1 d . . . . .
C00E C 0.3427(14) 0.3559(9) 0.8020(12) 0.062(4) Uani 1 1 d . . . . .
H00E H 0.420482 0.330578 0.870150 0.075 Uiso 1 1 calc R . . . .
C00F C 0.5617(15) 0.4778(10) 0.9873(13) 0.067(4) Uani 1 1 d . . . . .
N00H N 0.6261(17) 0.6234(10) 0.7101(13) 0.115(5) Uani 1 1 d . . . . .
C00I C 0.3660(16) 0.5987(11) 0.9360(13) 0.084(4) Uani 1 1 d . . . . .
H00C H 0.396526 0.623257 1.026053 0.100 Uiso 1 1 calc R . . . .
H00D H 0.426103 0.628251 0.874201 0.100 Uiso 1 1 calc R . . . .
C00J C 0.2011(16) 0.1872(10) 0.6991(15) 0.089(5) Uani 1 1 d . . . . .
H00F H 0.195217 0.121278 0.700941 0.107 Uiso 1 1 calc R . . . .
H00G H 0.123020 0.209149 0.629967 0.107 Uiso 1 1 calc R . . . .
C00L C 0.4007(13) 0.4936(10) 0.9380(11) 0.073(4) Uani 1 1 d . . . . .
H00L H 0.338219 0.462553 0.997864 0.088 Uiso 1 1 calc R . . . .
C00M C 0.8002(17) 0.4608(11) 0.9382(15) 0.090(5) Uani 1 1 d . . . . .
H00M H 0.866542 0.458242 0.873688 0.107 Uiso 1 1 calc R . . . .
C00N C 0.6564(18) 0.6983(12) 0.7277(15) 0.084(5) Uani 1 1 d . . . . .
C00O C 0.763(2) 0.4606(12) 1.1635(16) 0.110(7) Uani 1 1 d . . . . .
H00O H 0.800387 0.458237 1.255332 0.132 Uiso 1 1 calc R . . . .
C00Q C 0.620(4) 0.319(3) 0.593(4) 0.069(12) Uiso 0.5 1 d D . P A 1
H00Q H 0.613230 0.257299 0.572614 0.083 Uiso 0.5 1 calc R . P A 1
C00R C 0.3502(17) 0.2149(10) 0.6633(13) 0.086(5) Uani 1 1 d . . . . .
H00H H 0.361638 0.191649 0.573787 0.103 Uiso 1 1 calc R . . . .
H00I H 0.428401 0.187947 0.727657 0.103 Uiso 1 1 calc R . . . .
C00S C 0.1745(18) 0.2241(11) 0.8338(15) 0.102(6) Uani 1 1 d . . . . .
H00J H 0.074218 0.207608 0.851731 0.122 Uiso 1 1 calc R . . . .
H00N H 0.246147 0.197357 0.904310 0.122 Uiso 1 1 calc R . . . .
C00T C 0.857(2) 0.4544(14) 1.0716(19) 0.115(7) Uani 1 1 d . . . . .
H00T H 0.959783 0.445831 1.097438 0.137 Uiso 1 1 calc R . . . .
C00V C 0.6102(18) 0.4706(10) 1.1239(14) 0.096(5) Uani 1 1 d . . . . .
H00V H 0.542712 0.472384 1.187526 0.115 Uiso 1 1 calc R . . . .
C1 C 0.167(2) 0.7197(13) 0.9138(18) 0.157(8) Uani 1 1 d . . . . .
H1A H 0.231276 0.757013 0.866419 0.235 Uiso 1 1 calc GR . . . .
H1B H 0.183514 0.733867 1.008950 0.235 Uiso 1 1 calc GR . . . .
H1C H 0.063976 0.731262 0.879052 0.235 Uiso 1 1 calc GR . . . .
C7 C 0.7353(19) 0.3416(13) 0.542(2) 0.064(8) Uiso 0.5 1 d D . P A 2
C12 C 0.847(2) 0.3024(11) 0.4760(19) 0.079(9) Uiso 0.5 1 d G . P A 2
H12 H 0.837868 0.242410 0.446071 0.094 Uiso 0.5 1 calc R . P A 2
C0AA C 0.973(2) 0.3530(15) 0.455(2) 0.080(9) Uiso 0.5 1 d G . P A 2
H0AA H 1.048217 0.326789 0.410998 0.096 Uiso 0.5 1 calc R . P A 2
C10 C 0.9874(18) 0.4427(14) 0.500(2) 0.078(9) Uiso 0.5 1 d G . P A 2
H10 H 1.071711 0.476513 0.485562 0.093 Uiso 0.5 1 calc R . P A 2
C5 C 0.875(2) 0.4818(11) 0.5653(19) 0.064(7) Uiso 0.5 1 d DG . P A 2
H5 H 0.884852 0.541859 0.595198 0.076 Uiso 0.5 1 calc R . P A 2
N8 N 0.7494(18) 0.4313(13) 0.5863(19) 0.061(6) Uiso 0.5 1 d DG . P A 2
N11 N 0.510(2) 0.349(2) 0.628(3) 0.052(10) Uiso 0.5 1 d D . P A 2
C14 C 0.600(4) 0.302(3) 0.562(4) 0.076(14) Uiso 0.5 1 d D . P A 2
H14 H 0.574031 0.244433 0.529617 0.091 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 C00D 1.773(15) . ?
Se02 C00N 1.798(17) . ?
Fe03 N004 2.210(9) . ?
Fe03 N005 2.173(9) . ?
Fe03 N007 1.92(3) . ?
Fe03 N008 1.994(15) . ?
Fe03 N009 2.093(11) . ?
Fe03 N00H 2.045(15) . ?
Fe03 N8 2.281(14) . ?
Fe03 N11 2.19(3) . ?
N004 H004 0.9800 . ?
N004 C00E 1.513(15) . ?
N004 C00L 1.480(12) . ?
N005 C00F 1.319(14) . ?
N005 C00M 1.322(15) . ?
C006 O00B 1.108(19) . ?
C006 C00I 1.51(2) . ?
C006 C1 1.49(2) . ?
N007 C00C 1.51(2) . ?
N007 C00Q 1.31(2) . ?
N008 C00G 1.3900 . ?
N008 C00P 1.3900 . ?
C00G C00W 1.3900 . ?
C00G C00Q 1.50(4) . ?
C00W H00W 0.9300 . ?
C00W C00U 1.3900 . ?
C00U H00U 0.9300 . ?
C00U C00K 1.3900 . ?
C00K H00K 0.9300 . ?
C00K C00P 1.3900 . ?
C00P H00P 0.9300 . ?
N009 C00D 1.141(13) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00E 1.522(15) . ?
C00A C00S 1.489(19) . ?
C00C C00E 1.517(16) . ?
C00C C00R 1.550(19) . ?
C00C N11 1.42(2) . ?
C00E H00E 0.9800 . ?
C00F C00L 1.482(15) . ?
C00F C00V 1.373(15) . ?
N00H C00N 1.141(16) . ?
C00I H00C 0.9700 . ?
C00I H00D 0.9700 . ?
C00I C00L 1.574(19) . ?
C00J H00F 0.9700 . ?
C00J H00G 0.9700 . ?
C00J C00R 1.483(17) . ?
C00J C00S 1.490(17) . ?
C00L H00L 0.9800 . ?
C00M H00M 0.9300 . ?
C00M C00T 1.360(17) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.32(2) . ?
C00O C00V 1.39(2) . ?
C00Q H00Q 0.9300 . ?
C00R H00H 0.9700 . ?
C00R H00I 0.9700 . ?
C00S H00J 0.9700 . ?
C00S H00N 0.9700 . ?
C00T H00T 0.9300 . ?
C00V H00V 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C7 C12 1.3900 . ?
C7 N8 1.3900 . ?
C7 C14 1.38(4) . ?
C12 H12 0.9300 . ?
C12 C0AA 1.3900 . ?
C0AA H0AA 0.9300 . ?
C0AA C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 N8 1.3900 . ?
N11 C14 1.29(2) . ?
C14 H14 0.9300 . ?

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
N004 Fe03 N8 144.5(6) . . ?
N005 Fe03 N004 74.8(4) . . ?
N005 Fe03 N8 97.1(6) . . ?
N005 Fe03 N11 99.2(9) . . ?
N007 Fe03 N004 75.7(8) . . ?
N007 Fe03 N005 94.5(12) . . ?
N007 Fe03 N008 84.0(10) . . ?
N007 Fe03 N009 92.1(11) . . ?
N007 Fe03 N00H 170.7(9) . . ?
N008 Fe03 N004 156.3(7) . . ?
N008 Fe03 N005 95.1(7) . . ?
N008 Fe03 N009 100.7(7) . . ?
N008 Fe03 N00H 86.7(7) . . ?
N009 Fe03 N004 92.3(4) . . ?
N009 Fe03 N005 163.4(5) . . ?
N009 Fe03 N8 99.5(6) . . ?
N009 Fe03 N11 87.8(9) . . ?
N00H Fe03 N004 113.4(5) . . ?
N00H Fe03 N005 86.5(4) . . ?
N00H Fe03 N009 89.4(5) . . ?
N00H Fe03 N8 100.2(7) . . ?
N00H Fe03 N11 168.4(8) . . ?
N11 Fe03 N004 78.0(7) . . ?
N11 Fe03 N8 69.2(7) . . ?
Fe03 N004 H004 109.6 . . ?
C00E N004 Fe03 110.3(7) . . ?
C00E N004 H004 109.6 . . ?
C00L N004 Fe03 107.9(7) . . ?
C00L N004 H004 109.6 . . ?
C00L N004 C00E 109.8(10) . . ?
C00F N005 Fe03 115.6(8) . . ?
C00F N005 C00M 118.2(11) . . ?
C00M N005 Fe03 125.8(10) . . ?
O00B C006 C00I 125(2) . . ?
O00B C006 C1 121(2) . . ?
C1 C006 C00I 113.3(17) . . ?
C00C N007 Fe03 122(2) . . ?
C00Q N007 Fe03 117(2) . . ?
C00Q N007 C00C 120(3) . . ?
C00G N008 Fe03 109.6(11) . . ?
C00G N008 C00P 120.0 . . ?
C00P N008 Fe03 130.4(11) . . ?
N008 C00G C00Q 116.1(19) . . ?
C00W C00G N008 120.0 . . ?
C00W C00G C00Q 123.7(19) . . ?
C00G C00W H00W 120.0 . . ?
C00G C00W C00U 120.0 . . ?
C00U C00W H00W 120.0 . . ?
C00W C00U H00U 120.0 . . ?
C00W C00U C00K 120.0 . . ?
C00K C00U H00U 120.0 . . ?
C00U C00K H00K 120.0 . . ?
C00P C00K C00U 120.0 . . ?
C00P C00K H00K 120.0 . . ?
N008 C00P H00P 120.0 . . ?
C00K C00P N008 120.0 . . ?
C00K C00P H00P 120.0 . . ?
C00D N009 Fe03 178.3(12) . . ?
H00A C00A H00B 107.9 . . ?
C00E C00A H00A 109.2 . . ?
C00E C00A H00B 109.2 . . ?
C00S C00A H00A 109.2 . . ?
C00S C00A H00B 109.2 . . ?
C00S C00A C00E 112.1(13) . . ?
N007 C00C C00E 100.3(15) . . ?
N007 C00C C00R 121.8(18) . . ?
C00E C00C C00R 108.6(11) . . ?
N11 C00C C00E 112.0(17) . . ?
N11 C00C C00R 113.8(18) . . ?
N009 C00D Se01 176.8(14) . . ?
N004 C00E C00A 115.3(12) . . ?
N004 C00E C00C 106.5(10) . . ?
N004 C00E H00E 107.9 . . ?
C00A C00E H00E 107.9 . . ?
C00C C00E C00A 111.1(10) . . ?
C00C C00E H00E 107.9 . . ?
N005 C00F C00L 117.6(11) . . ?
N005 C00F C00V 121.8(12) . . ?
C00V C00F C00L 120.6(14) . . ?
C00N N00H Fe03 175.2(17) . . ?
C006 C00I H00C 108.7 . . ?
C006 C00I H00D 108.7 . . ?
C006 C00I C00L 114.1(13) . . ?
H00C C00I H00D 107.6 . . ?
C00L C00I H00C 108.7 . . ?
C00L C00I H00D 108.7 . . ?
H00F C00J H00G 108.0 . . ?
C00R C00J H00F 109.3 . . ?
C00R C00J H00G 109.3 . . ?
C00R C00J C00S 111.6(12) . . ?
C00S C00J H00F 109.3 . . ?
C00S C00J H00G 109.3 . . ?
N004 C00L C00F 109.7(11) . . ?
N004 C00L C00I 108.5(11) . . ?
N004 C00L H00L 109.6 . . ?
C00F C00L C00I 109.9(11) . . ?
C00F C00L H00L 109.6 . . ?
C00I C00L H00L 109.6 . . ?
N005 C00M H00M 118.3 . . ?
N005 C00M C00T 123.5(16) . . ?
C00T C00M H00M 118.3 . . ?
N00H C00N Se02 177.5(15) . . ?
C00T C00O H00O 119.8 . . ?
C00T C00O C00V 120.5(16) . . ?
C00V C00O H00O 119.8 . . ?
N007 C00Q C00G 113(3) . . ?
N007 C00Q H00Q 123.6 . . ?
C00G C00Q H00Q 123.6 . . ?
C00C C00R H00H 109.2 . . ?
C00C C00R H00I 109.2 . . ?
C00J C00R C00C 112.2(13) . . ?
C00J C00R H00H 109.2 . . ?
C00J C00R H00I 109.2 . . ?
H00H C00R H00I 107.9 . . ?
C00A C00S C00J 111.0(12) . . ?
C00A C00S H00J 109.4 . . ?
C00A C00S H00N 109.4 . . ?
C00J C00S H00J 109.4 . . ?
C00J C00S H00N 109.4 . . ?
H00J C00S H00N 108.0 . . ?
C00M C00T H00T 120.9 . . ?
C00O C00T C00M 118.3(19) . . ?
C00O C00T H00T 120.9 . . ?
C00F C00V C00O 117.6(16) . . ?
C00F C00V H00V 121.2 . . ?
C00O C00V H00V 121.2 . . ?
C006 C1 H1A 109.5 . . ?
C006 C1 H1B 109.5 . . ?
C006 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C7 N8 120.0 . . ?
C14 C7 C12 127(2) . . ?
C14 C7 N8 113(2) . . ?
C7 C12 H12 120.0 . . ?
C0AA C12 C7 120.0 . . ?
C0AA C12 H12 120.0 . . ?
C12 C0AA H0AA 120.0 . . ?
C12 C0AA C10 120.0 . . ?
C10 C0AA H0AA 120.0 . . ?
C0AA C10 H10 120.0 . . ?
C5 C10 C0AA 120.0 . . ?
C5 C10 H10 120.0 . . ?
C10 C5 H5 120.0 . . ?
C10 C5 N8 120.0 . . ?
N8 C5 H5 120.0 . . ?
C7 N8 Fe03 117.4(10) . . ?
C5 N8 Fe03 122.5(10) . . ?
C5 N8 C7 120.0 . . ?
C00C N11 Fe03 111.3(19) . . ?
C14 N11 Fe03 122(2) . . ?
C14 N11 C00C 127(3) . . ?
C7 C14 H14 121.0 . . ?
N11 C14 C7 118(3) . . ?
N11 C14 H14 121.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.302
_oxdiff_exptl_absorpt_empirical_full_min 0.780
####################################################################### 
# 
# 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_agrmos1_8a_vt_2_340_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343619'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O Se2'
_chemical_formula_sum            'C23 H26 Fe N6 O Se2'
_chemical_formula_weight         616.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0034(12)
_cell_length_b                   14.735(3)
_cell_length_c                   9.9527(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.345(13)
_cell_angle_gamma                90
_cell_volume                     1309.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    591
_cell_measurement_temperature    340.00(14)
_cell_measurement_theta_max      15.6860
_cell_measurement_theta_min      3.1710
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.2066
_diffrn_reflns_Laue_measured_fraction_full 0.780
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5812
_diffrn_reflns_point_group_measured_fraction_full 0.635
_diffrn_reflns_point_group_measured_fraction_max 0.635
_diffrn_reflns_theta_full        24.490
_diffrn_reflns_theta_max         24.490
_diffrn_reflns_theta_min         2.874
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      340.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.780
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  23.00   1.00    5.00    --   -7.73 -77.00 -90.00   50
  2  ω    -42.00  -6.00   1.00    5.00    --   -7.73 -77.00-120.00   36
  3  ω    -19.00  73.00   1.00    5.00    --    8.59  38.00-150.00   92
  4  ω    -62.00  33.00   1.00    5.00    --    8.59 -38.00  30.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0223081000
_diffrn_orient_matrix_UB_12      0.0433863000
_diffrn_orient_matrix_UB_13      0.0206392000
_diffrn_orient_matrix_UB_21      0.0571586000
_diffrn_orient_matrix_UB_22      0.0203546000
_diffrn_orient_matrix_UB_23      -0.0326693000
_diffrn_orient_matrix_UB_31      -0.0503991000
_diffrn_orient_matrix_UB_32      0.0038096000
_diffrn_orient_matrix_UB_33      -0.0607297000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.560
_reflns_Friedel_fraction_full    0.477
_reflns_Friedel_fraction_max     0.477
_reflns_number_gt                1183
_reflns_number_total             2778
_reflns_odcompleteness_completeness 77.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 324 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1893
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N004(H004), C00A(H00C), C00G(H00H), C00O(H00O)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00C(H00D,H00E), C00F(H00F,H00G), C00L(H00L,H00M), C00U(H00R,
 H00U)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00I), C00I(H00J), C00J(H00K), C00S(H00S), C00T(H00T), C00V(H00V),
 C1(H1), C2(H2), C10(H10)
2.d Idealised Me refined as rotating group:
 C00R(H00N,H00P,H00Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.2140(4) 0.5857(3) 0.2720(3) 0.1118(15) Uani 1 1 d . . . . .
Fe02 Fe 0.5550(4) 0.4916(3) 0.6861(4) 0.0786(14) Uani 1 1 d . . . . .
Se03 Se 0.7043(4) 0.8166(3) 0.7465(4) 0.1252(15) Uani 1 1 d . . . . .
N004 N 0.3638(18) 0.4564(17) 0.7999(17) 0.061(7) Uani 1 1 d . . . . .
H004 H 0.271790 0.485133 0.756663 0.074 Uiso 1 1 calc R . . . .
O005 O 0.120(3) 0.572(3) 0.849(4) 0.171(15) Uani 1 1 d . . . . .
N006 N 0.653(3) 0.4709(19) 0.895(2) 0.081(8) Uani 1 1 d . . . . .
N007 N 0.514(3) 0.3551(17) 0.639(2) 0.075(8) Uani 1 1 d . . . . .
N008 N 0.748(3) 0.446(3) 0.596(2) 0.095(11) Uani 1 1 d . . . . .
C009 C 0.193(3) 0.325(3) 0.840(3) 0.086(11) Uani 1 1 d . . . . .
H00A H 0.181787 0.345656 0.930832 0.103 Uiso 1 1 calc R . . . .
H00B H 0.113321 0.351637 0.777847 0.103 Uiso 1 1 calc R . . . .
C00A C 0.343(3) 0.355(2) 0.803(3) 0.061(8) Uani 1 1 d . . . . .
H00C H 0.420183 0.330618 0.872528 0.073 Uiso 1 1 calc R . . . .
C00B C 0.331(3) 0.551(2) 0.416(3) 0.075(10) Uani 1 1 d . . . . .
C00C C 0.202(3) 0.187(2) 0.702(3) 0.097(12) Uani 1 1 d . . . . .
H00D H 0.195477 0.121470 0.704925 0.117 Uiso 1 1 calc R . . . .
H00E H 0.123140 0.208898 0.634098 0.117 Uiso 1 1 calc R . . . .
C00D C 0.568(3) 0.474(2) 0.992(3) 0.064(9) Uani 1 1 d . . . . .
N00E N 0.411(2) 0.5283(14) 0.510(2) 0.077(8) Uani 1 1 d . . . . .
C00F C 0.370(3) 0.596(3) 0.937(3) 0.098(11) Uani 1 1 d . . . . .
H00F H 0.405171 0.620103 1.026210 0.118 Uiso 1 1 calc R . . . .
H00G H 0.429774 0.624179 0.873969 0.118 Uiso 1 1 calc R . . . .
C00G C 0.373(3) 0.315(3) 0.666(2) 0.070(9) Uani 1 1 d . . . . .
H00H H 0.295797 0.340340 0.598714 0.085 Uiso 1 1 calc R . . . .
C00H C 0.868(4) 0.500(3) 0.576(3) 0.122(17) Uani 1 1 d . . . . .
H00I H 0.869802 0.559804 0.605612 0.146 Uiso 1 1 calc R . . . .
C00I C 0.988(8) 0.467(5) 0.511(6) 0.17(3) Uani 1 1 d . . . . .
H00J H 1.068671 0.502602 0.495355 0.207 Uiso 1 1 calc R . . . .
C00J C 0.791(4) 0.460(2) 0.942(3) 0.095(12) Uani 1 1 d . . . . .
H00K H 0.856522 0.455570 0.877361 0.113 Uiso 1 1 calc R . . . .
C00L C 0.180(4) 0.224(3) 0.835(4) 0.132(17) Uani 1 1 d . . . . .
H00L H 0.253175 0.198196 0.903436 0.159 Uiso 1 1 calc R . . . .
H00M H 0.081087 0.207031 0.855308 0.159 Uiso 1 1 calc R . . . .
N00M N 0.625(3) 0.626(2) 0.708(3) 0.129(14) Uani 1 1 d . . . . .
C00N C 0.747(4) 0.361(4) 0.545(3) 0.107(15) Uani 1 1 d . . . . .
C00O C 0.403(3) 0.493(3) 0.939(2) 0.083(10) Uani 1 1 d . . . . .
H00O H 0.340011 0.463454 0.999358 0.100 Uiso 1 1 calc R . . . .
C00P C 0.661(4) 0.699(3) 0.728(3) 0.101(14) Uani 1 1 d . . . . .
C00R C 0.167(4) 0.717(3) 0.909(5) 0.19(2) Uani 1 1 d . . . . .
H00N H 0.071681 0.726721 0.856387 0.290 Uiso 1 1 calc GR . . . .
H00P H 0.240813 0.755247 0.875537 0.290 Uiso 1 1 calc GR . . . .
H00Q H 0.160861 0.731829 1.002167 0.290 Uiso 1 1 calc GR . . . .
C00S C 0.607(4) 0.312(3) 0.578(3) 0.102(11) Uani 1 1 d . . . . .
H00S H 0.589780 0.251651 0.553282 0.122 Uiso 1 1 calc R . . . .
C00T C 0.974(9) 0.375(5) 0.472(7) 0.18(4) Uani 1 1 d . . . . .
H00T H 1.050394 0.350288 0.428333 0.212 Uiso 1 1 calc R . . . .
C00U C 0.345(4) 0.213(2) 0.665(3) 0.108(12) Uani 1 1 d . . . . .
H00R H 0.353316 0.190422 0.574423 0.129 Uiso 1 1 calc R . . . .
H00U H 0.423519 0.184354 0.726423 0.129 Uiso 1 1 calc R . . . .
C00V C 0.856(6) 0.317(4) 0.492(4) 0.17(3) Uani 1 1 d . . . . .
H00V H 0.853378 0.255827 0.470929 0.209 Uiso 1 1 calc R . . . .
C1 C 0.759(5) 0.458(2) 1.168(3) 0.114(17) Uani 1 1 d . . . . .
H1 H 0.795053 0.453323 1.259822 0.137 Uiso 1 1 calc R . . . .
C2 C 0.613(4) 0.469(2) 1.128(3) 0.112(14) Uani 1 1 d . . . . .
H2 H 0.544199 0.473512 1.190750 0.134 Uiso 1 1 calc R . . . .
C5 C 0.208(6) 0.628(4) 0.900(5) 0.136(19) Uani 1 1 d . . . . .
C10 C 0.856(4) 0.454(3) 1.072(5) 0.129(17) Uani 1 1 d . . . . .
H10 H 0.959109 0.447543 1.094656 0.155 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 C00B 1.74(3) . ?
Fe02 N004 2.240(18) . ?
Fe02 N006 2.175(19) . ?
Fe02 N007 2.09(3) . ?
Fe02 N008 2.16(3) . ?
Fe02 N00E 2.11(2) . ?
Fe02 N00M 2.08(3) . ?
Se03 C00P 1.79(4) . ?
N004 H004 0.9800 . ?
N004 C00A 1.51(3) . ?
N004 C00O 1.49(3) . ?
O005 C5 1.21(5) . ?
N006 C00D 1.31(3) . ?
N006 C00J 1.28(3) . ?
N007 C00G 1.46(3) . ?
N007 C00S 1.27(3) . ?
N008 C00H 1.37(4) . ?
N008 C00N 1.36(5) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00A 1.51(3) . ?
C009 C00L 1.48(4) . ?
C00A H00C 0.9800 . ?
C00A C00G 1.54(3) . ?
C00B N00E 1.16(2) . ?
C00C H00D 0.9700 . ?
C00C H00E 0.9700 . ?
C00C C00L 1.47(3) . ?
C00C C00U 1.44(3) . ?
C00D C00O 1.53(3) . ?
C00D C2 1.37(3) . ?
C00F H00F 0.9700 . ?
C00F H00G 0.9700 . ?
C00F C00O 1.55(4) . ?
C00F C5 1.53(5) . ?
C00G H00H 0.9800 . ?
C00G C00U 1.52(4) . ?
C00H H00I 0.9300 . ?
C00H C00I 1.42(6) . ?
C00I H00J 0.9300 . ?
C00I C00T 1.41(7) . ?
C00J H00K 0.9300 . ?
C00J C10 1.35(4) . ?
C00L H00L 0.9700 . ?
C00L H00M 0.9700 . ?
N00M C00P 1.13(4) . ?
C00N C00S 1.53(4) . ?
C00N C00V 1.33(5) . ?
C00O H00O 0.9800 . ?
C00R H00N 0.9600 . ?
C00R H00P 0.9600 . ?
C00R H00Q 0.9600 . ?
C00R C5 1.38(6) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00V 1.39(7) . ?
C00U H00R 0.9700 . ?
C00U H00U 0.9700 . ?
C00V H00V 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.34(4) . ?
C1 C10 1.38(4) . ?
C2 H2 0.9300 . ?
C10 H10 0.9300 . ?

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
N006 Fe02 N004 74.2(9) . . ?
N007 Fe02 N004 76.3(9) . . ?
N007 Fe02 N006 96.7(10) . . ?
N007 Fe02 N008 74.9(13) . . ?
N007 Fe02 N00E 89.4(8) . . ?
N008 Fe02 N004 148.2(12) . . ?
N008 Fe02 N006 95.9(10) . . ?
N00E Fe02 N004 92.9(7) . . ?
N00E Fe02 N006 163.8(11) . . ?
N00E Fe02 N008 100.2(9) . . ?
N00M Fe02 N004 114.2(12) . . ?
N00M Fe02 N006 87.4(11) . . ?
N00M Fe02 N007 169.5(13) . . ?
N00M Fe02 N008 95.0(15) . . ?
N00M Fe02 N00E 89.3(10) . . ?
Fe02 N004 H004 109.8 . . ?
C00A N004 Fe02 110.2(15) . . ?
C00A N004 H004 109.8 . . ?
C00O N004 Fe02 106.2(14) . . ?
C00O N004 H004 109.8 . . ?
C00O N004 C00A 111(2) . . ?
C00D N006 Fe02 120(2) . . ?
C00J N006 Fe02 128(2) . . ?
C00J N006 C00D 112(2) . . ?
C00G N007 Fe02 119(2) . . ?
C00S N007 Fe02 119(2) . . ?
C00S N007 C00G 122(3) . . ?
C00H N008 Fe02 125(3) . . ?
C00N N008 Fe02 118(3) . . ?
C00N N008 C00H 116(4) . . ?
H00A C009 H00B 108.1 . . ?
C00A C009 H00A 109.5 . . ?
C00A C009 H00B 109.5 . . ?
C00L C009 H00A 109.5 . . ?
C00L C009 H00B 109.5 . . ?
C00L C009 C00A 111(3) . . ?
N004 C00A C009 114(3) . . ?
N004 C00A H00C 107.3 . . ?
N004 C00A C00G 109(2) . . ?
C009 C00A H00C 107.3 . . ?
C009 C00A C00G 111(2) . . ?
C00G C00A H00C 107.3 . . ?
N00E C00B Se01 179(3) . . ?
H00D C00C H00E 108.0 . . ?
C00L C00C H00D 109.4 . . ?
C00L C00C H00E 109.4 . . ?
C00U C00C H00D 109.4 . . ?
C00U C00C H00E 109.4 . . ?
C00U C00C C00L 111(3) . . ?
N006 C00D C00O 113(3) . . ?
N006 C00D C2 127(3) . . ?
C2 C00D C00O 120(3) . . ?
C00B N00E Fe02 177(2) . . ?
H00F C00F H00G 107.1 . . ?
C00O C00F H00F 107.7 . . ?
C00O C00F H00G 107.7 . . ?
C5 C00F H00F 107.7 . . ?
C5 C00F H00G 107.7 . . ?
C5 C00F C00O 119(3) . . ?
N007 C00G C00A 105(2) . . ?
N007 C00G H00H 105.8 . . ?
N007 C00G C00U 123(3) . . ?
C00A C00G H00H 105.8 . . ?
C00U C00G C00A 110(3) . . ?
C00U C00G H00H 105.8 . . ?
N008 C00H H00I 119.0 . . ?
N008 C00H C00I 122(5) . . ?
C00I C00H H00I 119.0 . . ?
C00H C00I H00J 122.8 . . ?
C00T C00I C00H 114(8) . . ?
C00T C00I H00J 122.8 . . ?
N006 C00J H00K 115.1 . . ?
N006 C00J C10 130(3) . . ?
C10 C00J H00K 115.1 . . ?
C009 C00L H00L 109.0 . . ?
C009 C00L H00M 109.0 . . ?
C00C C00L C009 113(3) . . ?
C00C C00L H00L 109.0 . . ?
C00C C00L H00M 109.0 . . ?
H00L C00L H00M 107.8 . . ?
C00P N00M Fe02 175(4) . . ?
N008 C00N C00S 109(4) . . ?
C00V C00N N008 129(5) . . ?
C00V C00N C00S 122(6) . . ?
N004 C00O C00D 111(2) . . ?
N004 C00O C00F 109(3) . . ?
N004 C00O H00O 108.6 . . ?
C00D C00O C00F 111(2) . . ?
C00D C00O H00O 108.6 . . ?
C00F C00O H00O 108.6 . . ?
N00M C00P Se03 174(4) . . ?
H00N C00R H00P 109.5 . . ?
H00N C00R H00Q 109.5 . . ?
H00P C00R H00Q 109.5 . . ?
C5 C00R H00N 109.5 . . ?
C5 C00R H00P 109.5 . . ?
C5 C00R H00Q 109.5 . . ?
N007 C00S C00N 119(4) . . ?
N007 C00S H00S 120.5 . . ?
C00N C00S H00S 120.5 . . ?
C00I C00T H00T 117.1 . . ?
C00V C00T C00I 126(9) . . ?
C00V C00T H00T 117.1 . . ?
C00C C00U C00G 114(3) . . ?
C00C C00U H00R 108.7 . . ?
C00C C00U H00U 108.7 . . ?
C00G C00U H00R 108.7 . . ?
C00G C00U H00U 108.7 . . ?
H00R C00U H00U 107.6 . . ?
C00N C00V C00T 112(7) . . ?
C00N C00V H00V 123.9 . . ?
C00T C00V H00V 123.9 . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C10 119(3) . . ?
C10 C1 H1 120.4 . . ?
C00D C2 H2 121.5 . . ?
C1 C2 C00D 117(3) . . ?
C1 C2 H2 121.5 . . ?
O005 C5 C00F 117(5) . . ?
O005 C5 C00R 121(6) . . ?
C00R C5 C00F 122(5) . . ?
C00J C10 C1 115(4) . . ?
C00J C10 H10 122.4 . . ?
C1 C10 H10 122.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.389
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_agrmos_01sa_vt_5_300_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343613'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O S2'
_chemical_formula_sum            'C23 H26 Fe N6 O S2'
_chemical_formula_weight         522.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9966(4)
_cell_length_b                   14.6464(6)
_cell_length_c                   9.7359(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.448(3)
_cell_angle_gamma                90
_cell_volume                     1274.76(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2741
_cell_measurement_temperature    299.95(10)
_cell_measurement_theta_max      21.7460
_cell_measurement_theta_min      3.2300
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12358
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.855
_diffrn_reflns_theta_min         2.924
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  28.00   1.00    5.00    --  -21.11 -19.00 -60.00  123
  2  ω    -53.00  21.00   1.00    5.00    --  -21.11  77.00 -30.00   74
  3  ω    -24.00  46.00   1.00    5.00    --  -21.11  57.00 120.00   70
  4  ω    -10.00  42.00   1.00    5.00    --   21.90  77.00-150.00   52
  5  ω     14.00  79.00   1.00    5.00    --   21.90  57.00 120.00   65
  6  ω    -10.00  42.00   1.00    5.00    --   21.90  77.00 -30.00   52
  7  ω    -10.00  16.00   1.00    5.00    --   21.90  77.00 150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0783557000
_diffrn_orient_matrix_UB_12      0.0059644000
_diffrn_orient_matrix_UB_13      0.0025447000
_diffrn_orient_matrix_UB_21      -0.0098311000
_diffrn_orient_matrix_UB_22      0.0481275000
_diffrn_orient_matrix_UB_23      -0.0021712000
_diffrn_orient_matrix_UB_31      0.0058450000
_diffrn_orient_matrix_UB_32      0.0012686000
_diffrn_orient_matrix_UB_33      0.0732546000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                3274
_reflns_number_total             6456
_reflns_odcompleteness_completeness 90.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.79
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 1011 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6456
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1213
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N007(0.5) C00M(0.5) H00M(0.5) C00P(0.5) C00Q(0.5) H00Q(0.5)
 C00U(0.5) H00U(0.5) C00V(0.5) H00V(0.5) C00X(0.5) H00Y(0.5) C1(0.5) H1(0.5)
 N2(0.5) C3(0.5) H3(0.5) C4(0.5) C6(0.5) H6(0.5) C9(0.5) H9(0.5) C13(0.5)
 H13(0.5)
3.a Ternary CH refined with riding coordinates:
 N004(H004), C00D(H00D), C00E(H00E), C00H(H00H)
3.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00J(H00C,H00F), C00L(H00G,H00I), C00N(H00J,H00L), C00R(H00N,
 H00P)
3.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00X(H00Y), C1(H1), C3(H3), C6(H6), C9(H9), C13(H13)
3.d Idealised Me refined as rotating group:
 C00W(H00R,H00W,H00X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.45166(10) 0.50096(7) 0.31418(8) 0.0622(3) Uani 1 1 d . . . . .
S002 S 0.7841(2) 0.40923(18) 0.71979(19) 0.0932(7) Uani 1 1 d . . . . .
S003 S 0.2909(3) 0.18772(16) 0.2537(2) 0.1115(9) Uani 1 1 d . . . . .
N004 N 0.6437(5) 0.5410(3) 0.1968(4) 0.0503(12) Uani 1 1 d . . . . .
H004 H 0.735870 0.514109 0.242810 0.060 Uiso 1 1 calc R . . . .
N005 N 0.3562(6) 0.5228(4) 0.0953(5) 0.0610(14) Uani 1 1 d . . . . .
N006 N 0.4871(6) 0.6424(4) 0.3609(5) 0.0621(15) Uani 1 1 d . . . . .
N007 N 0.2487(13) 0.5631(12) 0.4132(13) 0.046(3) Uiso 0.5 1 d . . P A 1
N008 N 0.5953(7) 0.4662(4) 0.4911(6) 0.0735(18) Uani 1 1 d . . . . .
O009 O 0.8956(8) 0.4253(5) 0.1453(9) 0.139(3) Uani 1 1 d . . . . .
C00A C 0.6726(8) 0.4426(5) 0.5874(7) 0.0623(18) Uani 1 1 d . . . . .
C00B C 0.8049(11) 0.3716(7) 0.1027(9) 0.091(3) Uani 1 1 d . . . . .
C00C C 0.4527(7) 0.5199(4) 0.0015(6) 0.0587(17) Uani 1 1 d . . . . .
C00D C 0.6306(7) 0.6797(5) 0.3332(5) 0.0562(16) Uani 1 1 d . . . . .
H00D H 0.706818 0.654292 0.402614 0.067 Uiso 1 1 calc R . . . .
C00E C 0.6614(7) 0.6426(4) 0.1942(6) 0.0551(15) Uani 1 1 d . . . . .
H00E H 0.585105 0.667104 0.124058 0.066 Uiso 1 1 calc R . . . .
N00F N 0.3770(8) 0.3681(5) 0.2900(6) 0.095(2) Uani 1 1 d . . . . .
C00G C 0.8300(10) 0.7767(6) 0.1643(8) 0.092(3) Uani 1 1 d . . . . .
H00A H 0.930428 0.793830 0.147184 0.110 Uiso 1 1 calc R . . . .
H00B H 0.760186 0.804412 0.093126 0.110 Uiso 1 1 calc R . . . .
C00H C 0.6149(6) 0.5025(5) 0.0560(5) 0.0568(14) Uani 1 1 d . . . . .
H00H H 0.680285 0.532171 -0.004536 0.068 Uiso 1 1 calc R . . . .
C00I C 0.3424(9) 0.2929(6) 0.2736(7) 0.074(2) Uani 1 1 d . . . . .
C00J C 0.7999(9) 0.8114(5) 0.3025(7) 0.083(2) Uani 1 1 d . . . . .
H00C H 0.807460 0.877471 0.303366 0.100 Uiso 1 1 calc R . . . .
H00F H 0.875441 0.787770 0.372403 0.100 Uiso 1 1 calc R . . . .
C00K C 0.4076(9) 0.5279(5) -0.1373(6) 0.079(2) Uani 1 1 d . . . . .
H00K H 0.477042 0.527694 -0.201201 0.095 Uiso 1 1 calc R . . . .
C00L C 0.6443(8) 0.3993(5) 0.0591(7) 0.073(2) Uani 1 1 d . . . . .
H00G H 0.581240 0.371332 0.121825 0.087 Uiso 1 1 calc R . . . .
H00I H 0.614293 0.374848 -0.032451 0.087 Uiso 1 1 calc R . . . .
C00M C 0.403(2) 0.6964(13) 0.4271(19) 0.059(5) Uiso 0.5 1 d . . P A 1
H00M H 0.429365 0.755515 0.455024 0.070 Uiso 0.5 1 calc R . P A 1
C00N C 0.6480(9) 0.7841(5) 0.3377(7) 0.073(2) Uani 1 1 d . . . . .
H00J H 0.571689 0.811736 0.272483 0.088 Uiso 1 1 calc R . . . .
H00L H 0.634344 0.806123 0.429445 0.088 Uiso 1 1 calc R . . . .
C00O C 0.2111(8) 0.5312(5) 0.0510(7) 0.079(2) Uani 1 1 d . . . . .
H00O H 0.142825 0.533174 0.115921 0.095 Uiso 1 1 calc R . . . .
C00P C 0.2639(16) 0.6527(10) 0.4514(13) 0.045(4) Uiso 0.5 1 d . . P A 1
C00Q C 0.0134(16) 0.5499(14) 0.4953(14) 0.048(3) Uiso 0.5 1 d . . P A 1
H00Q H -0.070778 0.514988 0.506174 0.058 Uiso 0.5 1 calc R . P A 1
C00R C 0.8140(8) 0.6732(5) 0.1574(7) 0.073(2) Uani 1 1 d . . . . .
H00N H 0.826929 0.652472 0.064838 0.088 Uiso 1 1 calc R . . . .
H00P H 0.891811 0.645404 0.220974 0.088 Uiso 1 1 calc R . . . .
C00S C 0.1586(10) 0.5370(6) -0.0869(9) 0.092(3) Uani 1 1 d . . . . .
H00S H 0.056657 0.541429 -0.115394 0.110 Uiso 1 1 calc R . . . .
C00T C 0.2587(11) 0.5362(5) -0.1794(8) 0.092(3) Uani 1 1 d . . . . .
H00T H 0.226041 0.541429 -0.273120 0.110 Uiso 1 1 calc R . . . .
C00U C 0.1295(15) 0.5156(10) 0.4348(12) 0.048(3) Uiso 0.5 1 d . . P A 1
H00U H 0.124698 0.454842 0.406873 0.058 Uiso 0.5 1 calc R . P A 1
C00V C 0.0267(17) 0.6452(12) 0.5431(14) 0.063(4) Uiso 0.5 1 d . . P A 1
H00V H -0.048127 0.672132 0.587875 0.076 Uiso 0.5 1 calc R . P A 1
C00W C 0.8410(13) 0.2744(7) 0.0845(11) 0.147(4) Uani 1 1 d . . . . .
H00R H 0.941223 0.262548 0.125672 0.220 Uiso 1 1 calc GR . . . .
H00W H 0.833104 0.260194 -0.012272 0.220 Uiso 1 1 calc GR . . . .
H00X H 0.772313 0.237136 0.128418 0.220 Uiso 1 1 calc GR . . . .
C00X C 0.1564(17) 0.6946(12) 0.5192(14) 0.065(4) Uiso 0.5 1 d . . P A 1
H00Y H 0.168861 0.754697 0.548971 0.078 Uiso 0.5 1 calc R . P A 1
C1 C 0.015(2) 0.5049(16) 0.4690(16) 0.089(6) Uiso 0.5 1 d . . P A 2
H1 H -0.063912 0.465832 0.480015 0.107 Uiso 0.5 1 calc R . P A 2
N2 N 0.2540(14) 0.5293(9) 0.3931(12) 0.060(4) Uiso 0.5 1 d . . P A 2
C3 C 0.0096(16) 0.5970(14) 0.5175(15) 0.053(4) Uiso 0.5 1 d . . P A 2
H3 H -0.069395 0.618058 0.562681 0.064 Uiso 0.5 1 calc R . P A 2
C4 C 0.2464(19) 0.6171(16) 0.4348(17) 0.061(5) Uiso 0.5 1 d . . P A 2
C6 C 0.137(2) 0.4722(12) 0.4054(17) 0.074(5) Uiso 0.5 1 d . . P A 2
H6 H 0.137239 0.412622 0.372262 0.089 Uiso 0.5 1 calc R . P A 2
C9 C 0.125(2) 0.6518(15) 0.4940(18) 0.087(5) Uiso 0.5 1 d . . P A 2
H9 H 0.123717 0.713208 0.517876 0.104 Uiso 0.5 1 calc R . P A 2
C13 C 0.380(2) 0.6725(14) 0.414(2) 0.068(7) Uiso 0.5 1 d . . P A 2
H13 H 0.383019 0.733182 0.442212 0.082 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N004 2.253(5) . ?
Fe01 N005 2.229(4) . ?
Fe01 N006 2.138(6) . ?
Fe01 N007 2.343(14) . ?
Fe01 N008 2.097(6) . ?
Fe01 N00F 2.063(7) . ?
Fe01 N2 2.058(12) . ?
S002 C00A 1.617(8) . ?
S003 C00I 1.613(9) . ?
N004 C00E 1.497(7) . ?
N004 C00H 1.478(6) . ?
N005 C00C 1.329(7) . ?
N005 C00O 1.334(8) . ?
N006 C00D 1.454(7) . ?
N006 C00M 1.313(19) . ?
N006 C13 1.22(2) . ?
N007 C00P 1.37(2) . ?
N007 C00U 1.315(17) . ?
N008 C00A 1.155(8) . ?
O009 C00B 1.175(10) . ?
C00B C00L 1.515(11) . ?
C00B C00W 1.476(12) . ?
C00C C00H 1.517(8) . ?
C00C C00K 1.372(8) . ?
C00D C00E 1.513(8) . ?
C00D C00N 1.537(9) . ?
C00E C00R 1.524(9) . ?
N00F C00I 1.152(9) . ?
C00G C00J 1.491(9) . ?
C00G C00R 1.525(10) . ?
C00H C00L 1.534(10) . ?
C00J C00N 1.501(9) . ?
C00K C00T 1.361(10) . ?
C00M C00P 1.45(3) . ?
C00O C00S 1.376(9) . ?
C00P C00X 1.374(19) . ?
C00Q C00U 1.35(2) . ?
C00Q C00V 1.47(2) . ?
C00S C00T 1.343(11) . ?
C00V C00X 1.41(2) . ?
C1 C3 1.43(2) . ?
C1 C6 1.40(2) . ?
N2 C4 1.35(2) . ?
N2 C6 1.36(2) . ?
C3 C9 1.36(2) . ?
C4 C9 1.38(2) . ?
C4 C13 1.49(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
N004 Fe01 N007 141.7(4) . . ?
N005 Fe01 N004 73.31(18) . . ?
N005 Fe01 N007 95.9(3) . . ?
N006 Fe01 N004 75.56(18) . . ?
N006 Fe01 N005 95.53(19) . . ?
N006 Fe01 N007 69.0(4) . . ?
N008 Fe01 N004 92.46(19) . . ?
N008 Fe01 N005 162.9(2) . . ?
N008 Fe01 N006 89.8(2) . . ?
N008 Fe01 N007 101.1(3) . . ?
N00F Fe01 N004 116.5(2) . . ?
N00F Fe01 N005 86.6(2) . . ?
N00F Fe01 N006 167.8(3) . . ?
N00F Fe01 N007 98.9(4) . . ?
N00F Fe01 N008 91.6(2) . . ?
N2 Fe01 N004 151.7(4) . . ?
N2 Fe01 N005 94.1(3) . . ?
N2 Fe01 N006 80.8(4) . . ?
N2 Fe01 N008 102.8(4) . . ?
N2 Fe01 N00F 87.1(4) . . ?
C00E N004 Fe01 110.9(3) . . ?
C00H N004 Fe01 107.8(3) . . ?
C00H N004 C00E 111.8(5) . . ?
C00C N005 Fe01 116.2(4) . . ?
C00C N005 C00O 118.1(5) . . ?
C00O N005 Fe01 125.5(4) . . ?
C00D N006 Fe01 116.0(4) . . ?
C00M N006 Fe01 127.4(10) . . ?
C00M N006 C00D 116.0(10) . . ?
C13 N006 Fe01 109.5(11) . . ?
C13 N006 C00D 134.3(12) . . ?
C00P N007 Fe01 115.2(8) . . ?
C00U N007 Fe01 123.2(12) . . ?
C00U N007 C00P 121.5(14) . . ?
C00A N008 Fe01 176.6(6) . . ?
N008 C00A S002 178.6(7) . . ?
O009 C00B C00L 121.5(8) . . ?
O009 C00B C00W 122.3(10) . . ?
C00W C00B C00L 116.2(9) . . ?
N005 C00C C00H 116.2(5) . . ?
N005 C00C C00K 122.0(6) . . ?
C00K C00C C00H 121.7(6) . . ?
N006 C00D C00E 106.6(5) . . ?
N006 C00D C00N 117.2(6) . . ?
C00E C00D C00N 110.8(5) . . ?
N004 C00E C00D 108.1(5) . . ?
N004 C00E C00R 113.3(6) . . ?
C00D C00E C00R 111.4(5) . . ?
C00I N00F Fe01 176.3(8) . . ?
C00J C00G C00R 110.7(6) . . ?
N004 C00H C00C 108.8(5) . . ?
N004 C00H C00L 110.2(5) . . ?
C00C C00H C00L 109.2(6) . . ?
N00F C00I S003 178.5(8) . . ?
C00G C00J C00N 112.2(6) . . ?
C00T C00K C00C 118.5(7) . . ?
C00B C00L C00H 115.2(6) . . ?
N006 C00M C00P 111.8(15) . . ?
C00J C00N C00D 110.5(6) . . ?
N005 C00O C00S 122.5(7) . . ?
N007 C00P C00M 116.2(13) . . ?
N007 C00P C00X 120.3(14) . . ?
C00X C00P C00M 123.3(14) . . ?
C00U C00Q C00V 116.8(14) . . ?
C00E C00R C00G 111.4(6) . . ?
C00T C00S C00O 118.1(7) . . ?
C00S C00T C00K 120.7(7) . . ?
N007 C00U C00Q 123.8(15) . . ?
C00X C00V C00Q 118.2(14) . . ?
C00P C00X C00V 119.3(15) . . ?
C6 C1 C3 121.9(18) . . ?
C4 N2 Fe01 112.3(10) . . ?
C4 N2 C6 119.5(14) . . ?
C6 N2 Fe01 128.2(11) . . ?
C9 C3 C1 116.5(17) . . ?
N2 C4 C9 122.9(18) . . ?
N2 C4 C13 114.2(16) . . ?
C9 C4 C13 123(2) . . ?
N2 C6 C1 118.6(17) . . ?
C3 C9 C4 121(2) . . ?
N006 C13 C4 123.3(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.703
_oxdiff_exptl_absorpt_empirical_full_min 0.572
####################################################################### 
# 
# 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_agrmos_01sa_vt_1_90_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343609'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O S2'
_chemical_formula_sum            'C23 H26 Fe N6 O S2'
_chemical_formula_weight         522.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8449(5)
_cell_length_b                   14.4593(7)
_cell_length_c                   9.6066(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.395(4)
_cell_angle_gamma                90
_cell_volume                     1220.95(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4025
_cell_measurement_temperature    92.05(10)
_cell_measurement_theta_max      24.6240
_cell_measurement_theta_min      3.2770
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11925
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.904
_diffrn_reflns_theta_min         2.817
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      92.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  28.00   1.00    5.00    --  -21.11 -19.00 -60.00  123
  2  ω    -53.00  21.00   1.00    5.00    --  -21.11  77.00 -30.00   74
  3  ω    -24.00  46.00   1.00    5.00    --  -21.11  57.00 120.00   70
  4  ω    -10.00  42.00   1.00    5.00    --   21.90  77.00-150.00   52
  5  ω     14.00  79.00   1.00    5.00    --   21.90  57.00 120.00   65
  6  ω    -10.00  42.00   1.00    5.00    --   21.90  77.00 -30.00   52
  7  ω    -10.00  16.00   1.00    5.00    --   21.90  77.00 150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0802820000
_diffrn_orient_matrix_UB_12      0.0020814000
_diffrn_orient_matrix_UB_13      0.0020371000
_diffrn_orient_matrix_UB_21      -0.0035971000
_diffrn_orient_matrix_UB_22      0.0489986000
_diffrn_orient_matrix_UB_23      -0.0025576000
_diffrn_orient_matrix_UB_31      0.0066904000
_diffrn_orient_matrix_UB_32      0.0016678000
_diffrn_orient_matrix_UB_33      0.0742536000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                4883
_reflns_number_total             6170
_reflns_odcompleteness_completeness 89.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.84
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 1723 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6170
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N009(0.5) C00M(0.5) H00M(0.5) C00R(0.5) H00R(0.5) C00S(0.5)
 C1(0.5) H1(0.5) C2(0.5) H2(0.5) C5(0.5) H5(0.5) C1AA(0.5) C4(0.5) H4(0.5)
 N0AA(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5) C13(0.5) H13(0.5) C0AA(0.5)
 H0AA(0.5)
3.a Ternary CH refined with riding coordinates:
 N007(H007), C00C(H00C), C00G(H00G), C00Q(H00Q)
3.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00F(H00D,H00E), C00J(H00F,H00I), C00K(H00J,H00K), C00N(H00N,
 H00O)
3.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00L(H00L), C00M(H00M), C00O(H00P), C00R(H00R), C00T(H00T),
 C1(H1), C2(H2), C5(H5), C4(H4), C10(H10), C11(H11), C13(H13), C0AA(H0AA)
3.d Idealised Me refined as rotating group:
 C00V(H00S,H00U,H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.55477(7) 0.50816(5) 0.68751(6) 0.02977(16) Uani 1 1 d . . . . .
S002 S 0.22593(17) 0.41248(11) 0.27967(13) 0.0493(4) Uani 1 1 d . . . . .
S003 S 0.6957(2) 0.18875(10) 0.75083(14) 0.0551(4) Uani 1 1 d . . . . .
O004 O 0.1024(5) 0.4246(3) 0.8533(5) 0.0610(11) Uani 1 1 d . . . . .
N005 N 0.6517(4) 0.5263(3) 0.8952(4) 0.0329(9) Uani 1 1 d . . . . .
N006 N 0.5205(5) 0.6423(3) 0.6388(4) 0.0348(10) Uani 1 1 d . . . . .
N007 N 0.3616(4) 0.5368(3) 0.7979(3) 0.0286(9) Uani 1 1 d . . . . .
H007 H 0.268853 0.507072 0.747964 0.034 Uiso 1 1 calc R . . . .
N008 N 0.4221(5) 0.4739(3) 0.5106(4) 0.0374(10) Uani 1 1 d . . . . .
N009 N 0.741(4) 0.556(2) 0.590(4) 0.042(7) Uani 0.5 1 d . . P A 1
C00A C 0.1944(7) 0.3688(4) 0.8998(6) 0.0439(13) Uani 1 1 d . . . . .
N00B N 0.6126(7) 0.3741(3) 0.7145(5) 0.0556(14) Uani 1 1 d . . . . .
C00C C 0.3390(5) 0.6400(3) 0.8027(4) 0.0302(10) Uani 1 1 d . . . . .
H00C H 0.415267 0.665864 0.877263 0.036 Uiso 1 1 calc R . . . .
C00D C 0.5548(5) 0.5174(3) 0.9935(4) 0.0326(10) Uani 1 1 d . . . . .
C00E C 0.3597(6) 0.3950(4) 0.9427(5) 0.0363(11) Uani 1 1 d . . . . .
H00A H 0.423960 0.364610 0.878158 0.044 Uiso 1 1 calc R . . . .
H00B H 0.390703 0.370764 1.038012 0.044 Uiso 1 1 calc R . . . .
C00F C 0.1619(7) 0.7732(4) 0.8320(6) 0.0498(14) Uani 1 1 d . . . . .
H00D H 0.056519 0.789697 0.847710 0.060 Uiso 1 1 calc R . . . .
H00E H 0.231939 0.801543 0.907678 0.060 Uiso 1 1 calc R . . . .
C00G C 0.3717(5) 0.6797(3) 0.6633(4) 0.0307(10) Uani 1 1 d . . . . .
H00G H 0.294563 0.653680 0.589699 0.037 Uiso 1 1 calc R . . . .
C00H C 0.6055(6) 0.5228(4) 1.1349(5) 0.0425(13) Uani 1 1 d . . . . .
H00H H 0.534896 0.519991 1.202405 0.051 Uiso 1 1 calc R . . . .
C00I C 0.3411(6) 0.4487(4) 0.4131(5) 0.0385(12) Uani 1 1 d . . . . .
C00J C 0.1962(6) 0.8105(4) 0.6918(5) 0.0457(13) Uani 1 1 d . . . . .
H00F H 0.120634 0.785834 0.617210 0.055 Uiso 1 1 calc R . . . .
H00I H 0.186487 0.878724 0.691769 0.055 Uiso 1 1 calc R . . . .
C00K C 0.1804(6) 0.6678(4) 0.8366(5) 0.0402(13) Uani 1 1 d . . . . .
H00J H 0.164493 0.644840 0.930967 0.048 Uiso 1 1 calc R . . . .
H00K H 0.102598 0.639058 0.767938 0.048 Uiso 1 1 calc R . . . .
C00L C 0.7576(7) 0.5322(4) 1.1768(5) 0.0534(16) Uani 1 1 d . . . . .
H00L H 0.793873 0.535210 1.273552 0.064 Uiso 1 1 calc R . . . .
C00M C 0.604(4) 0.694(2) 0.564(3) 0.029(4) Uani 0.5 1 d . . P A 1
H00M H 0.578925 0.753850 0.525952 0.035 Uiso 0.5 1 calc R . P A 1
C00N C 0.3542(7) 0.7846(3) 0.6600(5) 0.0410(12) Uani 1 1 d . . . . .
H00N H 0.430797 0.812915 0.730228 0.049 Uiso 1 1 calc R . . . .
H00O H 0.371534 0.808240 0.566391 0.049 Uiso 1 1 calc R . . . .
C00O C 0.8000(6) 0.5356(4) 0.9375(5) 0.0440(13) Uani 1 1 d . . . . .
H00P H 0.868692 0.541347 0.868698 0.053 Uiso 1 1 calc R . . . .
C00P C 0.6480(7) 0.2976(4) 0.7303(5) 0.0452(14) Uani 1 1 d . . . . .
C00Q C 0.3905(5) 0.4989(4) 0.9423(4) 0.0328(10) Uani 1 1 d . . . . .
H00Q H 0.323678 0.530862 1.004556 0.039 Uiso 1 1 calc R . . . .
C00R C 0.880(4) 0.503(2) 0.575(4) 0.059(9) Uani 0.5 1 d . . P A 1
H00R H 0.890633 0.442762 0.612206 0.071 Uiso 0.5 1 calc R . P A 1
C00S C 0.747(5) 0.642(5) 0.551(5) 0.051(13) Uani 0.5 1 d . . P A 1
C00T C 0.8573(7) 0.5372(4) 1.0770(6) 0.0517(16) Uani 1 1 d . . . . .
H00T H 0.963775 0.541676 1.103671 0.062 Uiso 1 1 calc R . . . .
C00V C 0.1562(9) 0.2702(4) 0.9181(8) 0.0696(19) Uani 1 1 d . . . . .
H00S H 0.049105 0.259744 0.883728 0.104 Uiso 1 1 calc GR . . . .
H00U H 0.173680 0.253983 1.017680 0.104 Uiso 1 1 calc GR . . . .
H00V H 0.220687 0.231605 0.865126 0.104 Uiso 1 1 calc GR . . . .
C1 C 0.987(3) 0.6323(18) 0.459(2) 0.067(8) Uani 0.5 1 d . . P A 1
H1 H 1.066296 0.657617 0.411527 0.080 Uiso 0.5 1 calc R . P A 1
C2 C 0.995(3) 0.540(2) 0.507(3) 0.055(11) Uani 0.5 1 d . . P A 1
H2 H 1.080661 0.503542 0.493305 0.066 Uiso 0.5 1 calc R . P A 1
C5 C 0.865(4) 0.683(2) 0.480(4) 0.067(10) Uani 0.5 1 d . . P A 1
H5 H 0.856741 0.745793 0.448794 0.080 Uiso 0.5 1 calc R . P A 1
C1AA C 0.757(6) 0.622(5) 0.551(4) 0.048(12) Uani 0.5 1 d . . P A 2
C4 C 0.999(4) 0.5828(17) 0.477(4) 0.048(9) Uani 0.5 1 d . . P A 2
H4 H 1.085627 0.600395 0.433078 0.058 Uiso 0.5 1 calc R . P A 2
N0AA N 0.756(4) 0.5289(18) 0.604(4) 0.033(5) Uani 0.5 1 d . . P A 2
C10 C 0.857(5) 0.470(3) 0.589(4) 0.050(7) Uani 0.5 1 d . . P A 2
H10 H 0.841765 0.408532 0.619120 0.059 Uiso 0.5 1 calc R . P A 2
C11 C 0.987(3) 0.4910(13) 0.531(3) 0.051(6) Uani 0.5 1 d . . P A 2
H11 H 1.065515 0.446566 0.525526 0.061 Uiso 0.5 1 calc R . P A 2
C13 C 0.879(5) 0.648(2) 0.492(4) 0.069(10) Uani 0.5 1 d . . P A 2
H13 H 0.886870 0.709914 0.459460 0.082 Uiso 0.5 1 calc R . P A 2
C0AA C 0.634(3) 0.675(2) 0.584(3) 0.033(5) Uani 0.5 1 d . . P A 2
H0AA H 0.634478 0.739612 0.563570 0.039 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N005 2.098(3) . ?
Fe01 N006 2.011(4) . ?
Fe01 N007 2.149(4) . ?
Fe01 N008 2.016(4) . ?
Fe01 N009 2.10(4) . ?
Fe01 N00B 2.014(5) . ?
Fe01 N0AA 2.06(4) . ?
S002 C00I 1.632(6) . ?
S003 C00P 1.635(6) . ?
O004 C00A 1.197(7) . ?
N005 C00D 1.350(6) . ?
N005 C00O 1.336(6) . ?
N006 C00G 1.466(6) . ?
N006 C00M 1.33(4) . ?
N006 C0AA 1.28(4) . ?
N007 H007 1.0000 . ?
N007 C00C 1.507(6) . ?
N007 C00Q 1.487(5) . ?
N008 C00I 1.173(6) . ?
N009 C00R 1.46(5) . ?
N009 C00S 1.30(7) . ?
C00A C00E 1.523(8) . ?
C00A C00V 1.479(8) . ?
N00B C00P 1.156(7) . ?
C00C H00C 1.0000 . ?
C00C C00G 1.514(6) . ?
C00C C00K 1.529(7) . ?
C00D C00H 1.384(6) . ?
C00D C00Q 1.506(6) . ?
C00E H00A 0.9900 . ?
C00E H00B 0.9900 . ?
C00E C00Q 1.526(7) . ?
C00F H00D 0.9900 . ?
C00F H00E 0.9900 . ?
C00F C00J 1.513(7) . ?
C00F C00K 1.533(8) . ?
C00G H00G 1.0000 . ?
C00G C00N 1.524(7) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.368(8) . ?
C00J H00F 0.9900 . ?
C00J H00I 0.9900 . ?
C00J C00N 1.511(7) . ?
C00K H00J 0.9900 . ?
C00K H00K 0.9900 . ?
C00L H00L 0.9500 . ?
C00L C00T 1.375(8) . ?
C00M H00M 0.9500 . ?
C00M C00S 1.49(7) . ?
C00N H00N 0.9900 . ?
C00N H00O 0.9900 . ?
C00O H00P 0.9500 . ?
C00O C00T 1.380(7) . ?
C00Q H00Q 1.0000 . ?
C00R H00R 0.9500 . ?
C00R C2 1.37(4) . ?
C00S C5 1.44(5) . ?
C00T H00T 0.9500 . ?
C00V H00S 0.9800 . ?
C00V H00U 0.9800 . ?
C00V H00V 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.41(4) . ?
C1 C5 1.34(5) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C1AA N0AA 1.44(7) . ?
C1AA C13 1.33(6) . ?
C1AA C0AA 1.40(7) . ?
C4 H4 0.9500 . ?
C4 C11 1.43(3) . ?
C4 C13 1.44(6) . ?
N0AA C10 1.25(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.37(5) . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C0AA H0AA 0.9500 . ?

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
N005 Fe01 N007 76.69(14) . . ?
N005 Fe01 N009 97.2(9) . . ?
N006 Fe01 N005 97.83(15) . . ?
N006 Fe01 N007 79.72(15) . . ?
N006 Fe01 N008 88.96(16) . . ?
N006 Fe01 N009 71.6(7) . . ?
N006 Fe01 N00B 171.14(19) . . ?
N006 Fe01 N0AA 83.3(7) . . ?
N008 Fe01 N005 165.87(16) . . ?
N008 Fe01 N007 92.47(15) . . ?
N008 Fe01 N009 96.7(9) . . ?
N008 Fe01 N0AA 99.1(10) . . ?
N009 Fe01 N007 149.7(8) . . ?
N00B Fe01 N005 85.78(16) . . ?
N00B Fe01 N007 109.04(19) . . ?
N00B Fe01 N008 89.33(17) . . ?
N00B Fe01 N009 100.0(7) . . ?
N00B Fe01 N0AA 88.4(7) . . ?
N0AA Fe01 N005 94.0(10) . . ?
N0AA Fe01 N007 159.3(8) . . ?
C00D N005 Fe01 115.4(3) . . ?
C00O N005 Fe01 125.8(3) . . ?
C00O N005 C00D 118.3(4) . . ?
C00G N006 Fe01 115.7(3) . . ?
C00M N006 Fe01 126.6(12) . . ?
C00M N006 C00G 116.4(11) . . ?
C0AA N006 Fe01 110.6(11) . . ?
C0AA N006 C00G 133.6(11) . . ?
Fe01 N007 H007 109.6 . . ?
C00C N007 Fe01 108.8(3) . . ?
C00C N007 H007 109.6 . . ?
C00Q N007 Fe01 109.0(3) . . ?
C00Q N007 H007 109.6 . . ?
C00Q N007 C00C 110.2(3) . . ?
C00I N008 Fe01 175.1(4) . . ?
C00R N009 Fe01 126(2) . . ?
C00S N009 Fe01 120(3) . . ?
C00S N009 C00R 114(4) . . ?
O004 C00A C00E 121.7(5) . . ?
O004 C00A C00V 122.7(6) . . ?
C00V C00A C00E 115.7(5) . . ?
C00P N00B Fe01 179.0(5) . . ?
N007 C00C H00C 108.1 . . ?
N007 C00C C00G 108.0(3) . . ?
N007 C00C C00K 113.3(4) . . ?
C00G C00C H00C 108.1 . . ?
C00G C00C C00K 111.0(4) . . ?
C00K C00C H00C 108.1 . . ?
N005 C00D C00H 121.3(4) . . ?
N005 C00D C00Q 116.9(3) . . ?
C00H C00D C00Q 121.7(4) . . ?
C00A C00E H00A 108.7 . . ?
C00A C00E H00B 108.7 . . ?
C00A C00E C00Q 114.3(4) . . ?
H00A C00E H00B 107.6 . . ?
C00Q C00E H00A 108.7 . . ?
C00Q C00E H00B 108.7 . . ?
H00D C00F H00E 108.1 . . ?
C00J C00F H00D 109.6 . . ?
C00J C00F H00E 109.6 . . ?
C00J C00F C00K 110.4(4) . . ?
C00K C00F H00D 109.6 . . ?
C00K C00F H00E 109.6 . . ?
N006 C00G C00C 105.4(4) . . ?
N006 C00G H00G 107.5 . . ?
N006 C00G C00N 117.0(4) . . ?
C00C C00G H00G 107.5 . . ?
C00C C00G C00N 111.6(4) . . ?
C00N C00G H00G 107.5 . . ?
C00D C00H H00H 120.2 . . ?
C00L C00H C00D 119.7(5) . . ?
C00L C00H H00H 120.2 . . ?
N008 C00I S002 178.7(5) . . ?
C00F C00J H00F 109.2 . . ?
C00F C00J H00I 109.2 . . ?
H00F C00J H00I 107.9 . . ?
C00N C00J C00F 111.9(4) . . ?
C00N C00J H00F 109.2 . . ?
C00N C00J H00I 109.2 . . ?
C00C C00K C00F 110.7(5) . . ?
C00C C00K H00J 109.5 . . ?
C00C C00K H00K 109.5 . . ?
C00F C00K H00J 109.5 . . ?
C00F C00K H00K 109.5 . . ?
H00J C00K H00K 108.1 . . ?
C00H C00L H00L 120.4 . . ?
C00H C00L C00T 119.1(4) . . ?
C00T C00L H00L 120.4 . . ?
N006 C00M H00M 126.7 . . ?
N006 C00M C00S 107(3) . . ?
C00S C00M H00M 126.7 . . ?
C00G C00N H00N 109.7 . . ?
C00G C00N H00O 109.7 . . ?
C00J C00N C00G 109.7(4) . . ?
C00J C00N H00N 109.7 . . ?
C00J C00N H00O 109.7 . . ?
H00N C00N H00O 108.2 . . ?
N005 C00O H00P 118.7 . . ?
N005 C00O C00T 122.7(5) . . ?
C00T C00O H00P 118.7 . . ?
N00B C00P S003 179.1(5) . . ?
N007 C00Q C00D 107.4(4) . . ?
N007 C00Q C00E 110.7(4) . . ?
N007 C00Q H00Q 109.6 . . ?
C00D C00Q C00E 109.9(4) . . ?
C00D C00Q H00Q 109.6 . . ?
C00E C00Q H00Q 109.6 . . ?
N009 C00R H00R 119.4 . . ?
C2 C00R N009 121(3) . . ?
C2 C00R H00R 119.4 . . ?
N009 C00S C00M 114(4) . . ?
N009 C00S C5 126(5) . . ?
C5 C00S C00M 119(5) . . ?
C00L C00T C00O 118.8(5) . . ?
C00L C00T H00T 120.6 . . ?
C00O C00T H00T 120.6 . . ?
C00A C00V H00S 109.5 . . ?
C00A C00V H00U 109.5 . . ?
C00A C00V H00V 109.5 . . ?
H00S C00V H00U 109.5 . . ?
H00S C00V H00V 109.5 . . ?
H00U C00V H00V 109.5 . . ?
C2 C1 H1 120.6 . . ?
C5 C1 H1 120.6 . . ?
C5 C1 C2 119(3) . . ?
C00R C2 C1 121(3) . . ?
C00R C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C00S C5 H5 120.8 . . ?
C1 C5 C00S 118(4) . . ?
C1 C5 H5 120.8 . . ?
C13 C1AA N0AA 117(6) . . ?
C13 C1AA C0AA 129(6) . . ?
C0AA C1AA N0AA 114(4) . . ?
C11 C4 H4 120.4 . . ?
C11 C4 C13 119(4) . . ?
C13 C4 H4 120.4 . . ?
C1AA N0AA Fe01 108(3) . . ?
C10 N0AA Fe01 127(3) . . ?
C10 N0AA C1AA 124(4) . . ?
N0AA C10 H10 118.7 . . ?
N0AA C10 C11 123(3) . . ?
C11 C10 H10 118.7 . . ?
C4 C11 H11 121.6 . . ?
C10 C11 C4 117(4) . . ?
C10 C11 H11 121.6 . . ?
C1AA C13 C4 120(4) . . ?
C1AA C13 H13 120.2 . . ?
C4 C13 H13 120.2 . . ?
N006 C0AA C1AA 124(3) . . ?
N006 C0AA H0AA 118.2 . . ?
C1AA C0AA H0AA 118.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.404
_oxdiff_exptl_absorpt_empirical_full_min 0.545
####################################################################### 
# 
# 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_agrmor01_1a_vt_8_400_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2343606'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2024-05-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Fe N6 O Se2'
_chemical_formula_sum            'C23 H26 Fe N6 O Se2'
_chemical_formula_weight         616.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0291(6)
_cell_length_b                   14.7931(10)
_cell_length_c                   9.9962(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.426(7)
_cell_angle_gamma                90
_cell_volume                     1323.98(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2464
_cell_measurement_temperature    400.00(10)
_cell_measurement_theta_max      17.2350
_cell_measurement_theta_min      3.1690
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    3.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.1731
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22116
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.615
_diffrn_reflns_theta_min         2.862
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      400.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00   6.00   1.00   15.00    --  -22.71 -77.00 -60.00   43
  2  ω      4.00  42.00   1.00   15.00    --  -22.71  77.00  30.00   38
  3  ω      3.00  33.00   1.00   15.00    --  -22.71  77.00-180.00   30
  4  ω    -91.00  -8.00   1.00   15.00    --  -22.71 -38.00 120.00   83
  5  ω    -44.00  46.00   1.00   15.00    --  -22.71  57.00 150.00   90
  6  ω    -34.00   9.00   1.00   15.00    --  -22.71 -77.00  60.00   43
  7  ω    -41.00   9.00   1.00   15.00    --  -22.71 -77.00-180.00   50
  8  ω     17.00  67.00   1.00   15.00    --   23.49 -99.00-150.00   50
  9  ω      2.00  90.00   1.00   15.00    --   23.49  57.00 -60.00   88
 10  ω    -15.00  67.00   1.00   15.00    --   23.49 -99.00  30.00   82
 11  ω    -45.00  37.00   1.00   15.00    --   23.49 -57.00 -90.00   82
 12  ω      2.00  93.00   1.00   15.00    --   23.49  57.00  60.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0406288000
_diffrn_orient_matrix_UB_12      -0.0103866000
_diffrn_orient_matrix_UB_13      0.0635444000
_diffrn_orient_matrix_UB_21      -0.0624973000
_diffrn_orient_matrix_UB_22      -0.0237447000
_diffrn_orient_matrix_UB_23      0.0182249000
_diffrn_orient_matrix_UB_31      0.0265399000
_diffrn_orient_matrix_UB_32      -0.0404052000
_diffrn_orient_matrix_UB_33      -0.0273301000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.869
_reflns_number_gt                2169
_reflns_number_total             7367
_reflns_odcompleteness_completeness 94.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.55
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 642 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2473
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1869
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N004(H004), C008(H008), C00C(H00C), C00M(H00M)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00K(H00D,H00E), C00P(H00F,H00H), C00S(H00I,H00K), C00T(H00L,
 H00P)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00J(H00J), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00U(H00U), C00W(H00W), C2(H2)
2.d Idealised Me refined as rotating group:
 C00V(H00S,H00T,H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.2131(2) 0.41606(13) 0.27226(19) 0.1205(7) Uani 1 1 d . . . . .
Fe02 Fe 0.5541(2) 0.50998(15) 0.6851(2) 0.0842(6) Uani 1 1 d . . . . .
Se03 Se 0.7056(3) 0.18668(13) 0.7454(2) 0.1339(8) Uani 1 1 d . . . . .
N004 N 0.3649(11) 0.5464(7) 0.7989(10) 0.070(3) Uani 1 1 d . . . . .
H004 H 0.272568 0.519157 0.754246 0.084 Uiso 1 1 calc R . . . .
N005 N 0.5146(13) 0.6462(8) 0.6397(13) 0.084(3) Uani 1 1 d . . . . .
N006 N 0.6541(15) 0.5333(8) 0.8962(13) 0.091(4) Uani 1 1 d . . . . .
N007 N 0.7461(16) 0.5548(13) 0.5935(15) 0.112(5) Uani 1 1 d . . . . .
C008 C 0.3711(14) 0.6848(10) 0.6692(14) 0.077(4) Uani 1 1 d . . . . .
H008 H 0.292841 0.660044 0.602208 0.093 Uiso 1 1 calc R . . . .
C009 C 0.1917(14) 0.6772(11) 0.8380(15) 0.093(5) Uani 1 1 d . . . . .
H00A H 0.114338 0.650425 0.773691 0.112 Uiso 1 1 calc R . . . .
H00B H 0.177257 0.656275 0.927333 0.112 Uiso 1 1 calc R . . . .
C00A C 0.209(3) 0.3795(15) 0.893(2) 0.130(7) Uani 1 1 d . . . . .
N00B N 0.6269(17) 0.3787(11) 0.7071(15) 0.124(5) Uani 1 1 d . . . . .
C00C C 0.3453(14) 0.6464(9) 0.8056(14) 0.076(4) Uani 1 1 d . . . . .
H00C H 0.421893 0.670634 0.874636 0.091 Uiso 1 1 calc R . . . .
N00D N 0.4098(15) 0.4718(8) 0.5109(15) 0.102(4) Uani 1 1 d . . . . .
C00E C 0.742(2) 0.6424(17) 0.5557(18) 0.115(6) Uani 1 1 d . . . . .
C00F C 0.3338(17) 0.4516(11) 0.4142(17) 0.090(5) Uani 1 1 d . . . . .
C00G C 0.983(3) 0.542(3) 0.512(3) 0.182(15) Uani 1 1 d . . . . .
H00G H 1.067917 0.508522 0.500775 0.218 Uiso 1 1 calc R . . . .
C00H C 0.5586(19) 0.5278(10) 0.9887(16) 0.088(5) Uani 1 1 d . . . . .
C00I C 0.6602(19) 0.3043(12) 0.7239(16) 0.096(5) Uani 1 1 d . . . . .
C00J C 0.849(2) 0.5463(13) 1.075(2) 0.122(7) Uani 1 1 d . . . . .
H00J H 0.951075 0.551180 1.102589 0.146 Uiso 1 1 calc R . . . .
C00K C 0.3682(17) 0.4083(11) 0.9367(16) 0.100(5) Uani 1 1 d . . . . .
H00D H 0.431152 0.380381 0.876747 0.119 Uiso 1 1 calc R . . . .
H00E H 0.399090 0.384979 1.026636 0.119 Uiso 1 1 calc R . . . .
O00L O 0.1182(17) 0.4311(13) 0.847(2) 0.195(8) Uani 1 1 d . . . . .
C00M C 0.3966(15) 0.5105(11) 0.9380(14) 0.086(4) Uani 1 1 d . . . . .
H00M H 0.332809 0.540577 0.996714 0.103 Uiso 1 1 calc R . . . .
C00N C 0.759(3) 0.5445(15) 1.166(2) 0.149(10) Uani 1 1 d . . . . .
H00N H 0.795953 0.551749 1.256758 0.178 Uiso 1 1 calc R . . . .
C00O C 0.8015(19) 0.5413(12) 0.9387(17) 0.110(6) Uani 1 1 d . . . . .
H00O H 0.869995 0.543461 0.876801 0.132 Uiso 1 1 calc R . . . .
C00P C 0.178(2) 0.7789(13) 0.8323(19) 0.122(6) Uani 1 1 d . . . . .
H00F H 0.078406 0.796081 0.850209 0.146 Uiso 1 1 calc R . . . .
H00H H 0.249294 0.805305 0.901978 0.146 Uiso 1 1 calc R . . . .
C00Q C 0.6065(18) 0.6907(13) 0.5831(16) 0.103(5) Uani 1 1 d . . . . .
H00Q H 0.590147 0.751070 0.559666 0.124 Uiso 1 1 calc R . . . .
C00R C 0.8656(19) 0.5050(18) 0.5724(19) 0.140(8) Uani 1 1 d . . . . .
H00R H 0.870198 0.444696 0.598681 0.168 Uiso 1 1 calc R . . . .
C00S C 0.204(2) 0.8152(11) 0.6994(18) 0.114(6) Uani 1 1 d . . . . .
H00I H 0.197678 0.880611 0.700780 0.137 Uiso 1 1 calc R . . . .
H00K H 0.126976 0.793029 0.630381 0.137 Uiso 1 1 calc R . . . .
C00T C 0.3527(18) 0.7875(10) 0.6663(15) 0.094(5) Uani 1 1 d . . . . .
H00L H 0.429604 0.814549 0.730630 0.113 Uiso 1 1 calc R . . . .
H00P H 0.365482 0.809818 0.577244 0.113 Uiso 1 1 calc R . . . .
C00U C 0.606(2) 0.5315(11) 1.1259(17) 0.115(6) Uani 1 1 d . . . . .
H00U H 0.539344 0.525664 1.188790 0.138 Uiso 1 1 calc R . . . .
C00V C 0.167(3) 0.2847(16) 0.915(3) 0.208(12) Uani 1 1 d . . . . .
H00S H 0.234076 0.245035 0.876244 0.312 Uiso 1 1 calc GR . . . .
H00T H 0.066792 0.274477 0.872420 0.312 Uiso 1 1 calc GR . . . .
H00V H 0.172376 0.273045 1.009833 0.312 Uiso 1 1 calc GR . . . .
C00W C 0.967(3) 0.630(3) 0.469(3) 0.175(16) Uani 1 1 d . . . . .
H00W H 1.041209 0.654625 0.423022 0.210 Uiso 1 1 calc R . . . .
C2 C 0.847(3) 0.685(2) 0.4894(19) 0.173(11) Uani 1 1 d . . . . .
H2 H 0.838591 0.744645 0.461030 0.208 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 C00F 1.754(17) . ?
Fe02 N004 2.237(10) . ?
Fe02 N005 2.086(12) . ?
Fe02 N006 2.213(12) . ?
Fe02 N007 2.167(17) . ?
Fe02 N00B 2.053(15) . ?
Fe02 N00D 2.112(14) . ?
Se03 C00I 1.794(18) . ?
N004 H004 0.9800 . ?
N004 C00C 1.491(14) . ?
N004 C00M 1.482(15) . ?
N005 C008 1.480(16) . ?
N005 C00Q 1.251(17) . ?
N006 C00H 1.345(18) . ?
N006 C00O 1.349(17) . ?
N007 C00E 1.35(2) . ?
N007 C00R 1.34(2) . ?
C008 H008 0.9800 . ?
C008 C00C 1.523(18) . ?
C008 C00T 1.528(19) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00C 1.534(16) . ?
C009 C00P 1.51(2) . ?
C00A C00K 1.50(3) . ?
C00A O00L 1.17(2) . ?
C00A C00V 1.48(3) . ?
N00B C00I 1.147(16) . ?
C00C H00C 0.9800 . ?
N00D C00F 1.150(16) . ?
C00E C00Q 1.47(2) . ?
C00E C2 1.38(2) . ?
C00G H00G 0.9300 . ?
C00G C00R 1.40(4) . ?
C00G C00W 1.37(4) . ?
C00H C00M 1.507(18) . ?
C00H C00U 1.38(2) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.30(3) . ?
C00J C00O 1.37(2) . ?
C00K H00D 0.9700 . ?
C00K H00E 0.9700 . ?
C00K C00M 1.53(2) . ?
C00M H00M 0.9800 . ?
C00N H00N 0.9300 . ?
C00N C00U 1.40(2) . ?
C00O H00O 0.9300 . ?
C00P H00F 0.9700 . ?
C00P H00H 0.9700 . ?
C00P C00S 1.48(2) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00I 0.9700 . ?
C00S H00K 0.9700 . ?
C00S C00T 1.48(2) . ?
C00T H00L 0.9700 . ?
C00T H00P 0.9700 . ?
C00U H00U 0.9300 . ?
C00V H00S 0.9600 . ?
C00V H00T 0.9600 . ?
C00V H00V 0.9600 . ?
C00W H00W 0.9300 . ?
C00W C2 1.39(3) . ?
C2 H2 0.9300 . ?

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
N005 Fe02 N004 76.0(4) . . ?
N005 Fe02 N006 95.4(5) . . ?
N005 Fe02 N007 74.7(6) . . ?
N005 Fe02 N00D 90.5(5) . . ?
N006 Fe02 N004 73.8(5) . . ?
N007 Fe02 N004 147.8(5) . . ?
N007 Fe02 N006 96.0(5) . . ?
N00B Fe02 N004 115.4(5) . . ?
N00B Fe02 N005 168.7(6) . . ?
N00B Fe02 N006 87.7(5) . . ?
N00B Fe02 N007 94.1(7) . . ?
N00B Fe02 N00D 89.5(5) . . ?
N00D Fe02 N004 93.1(5) . . ?
N00D Fe02 N006 163.8(6) . . ?
N00D Fe02 N007 100.1(5) . . ?
Fe02 N004 H004 109.2 . . ?
C00C N004 Fe02 111.4(8) . . ?
C00C N004 H004 109.2 . . ?
C00M N004 Fe02 108.9(8) . . ?
C00M N004 H004 109.2 . . ?
C00M N004 C00C 108.8(11) . . ?
C008 N005 Fe02 117.4(9) . . ?
C00Q N005 Fe02 120.2(12) . . ?
C00Q N005 C008 122.4(14) . . ?
C00H N006 Fe02 115.3(10) . . ?
C00H N006 C00O 118.9(13) . . ?
C00O N006 Fe02 125.3(12) . . ?
C00E N007 Fe02 114.7(12) . . ?
C00R N007 Fe02 126.9(17) . . ?
C00R N007 C00E 118(2) . . ?
N005 C008 H008 106.9 . . ?
N005 C008 C00C 105.9(11) . . ?
N005 C008 C00T 118.5(12) . . ?
C00C C008 H008 106.9 . . ?
C00C C008 C00T 111.1(12) . . ?
C00T C008 H008 106.9 . . ?
H00A C009 H00B 108.0 . . ?
C00C C009 H00A 109.4 . . ?
C00C C009 H00B 109.4 . . ?
C00P C009 H00A 109.4 . . ?
C00P C009 H00B 109.4 . . ?
C00P C009 C00C 111.2(13) . . ?
O00L C00A C00K 122(2) . . ?
O00L C00A C00V 120(2) . . ?
C00V C00A C00K 119(2) . . ?
C00I N00B Fe02 175.7(16) . . ?
N004 C00C C008 107.3(11) . . ?
N004 C00C C009 114.8(12) . . ?
N004 C00C H00C 108.5 . . ?
C008 C00C C009 109.0(11) . . ?
C008 C00C H00C 108.5 . . ?
C009 C00C H00C 108.5 . . ?
C00F N00D Fe02 178.4(15) . . ?
N007 C00E C00Q 114.0(17) . . ?
N007 C00E C2 125(2) . . ?
C2 C00E C00Q 121(3) . . ?
N00D C00F Se01 176.6(16) . . ?
C00R C00G H00G 121.6 . . ?
C00W C00G H00G 121.6 . . ?
C00W C00G C00R 117(4) . . ?
N006 C00H C00M 117.4(12) . . ?
N006 C00H C00U 122.3(16) . . ?
C00U C00H C00M 120.2(17) . . ?
N00B C00I Se03 177.6(16) . . ?
C00N C00J H00J 118.2 . . ?
C00N C00J C00O 124(2) . . ?
C00O C00J H00J 118.2 . . ?
C00A C00K H00D 108.4 . . ?
C00A C00K H00E 108.4 . . ?
C00A C00K C00M 115.7(15) . . ?
H00D C00K H00E 107.4 . . ?
C00M C00K H00D 108.4 . . ?
C00M C00K H00E 108.4 . . ?
N004 C00M C00H 108.4(11) . . ?
N004 C00M C00K 109.5(13) . . ?
N004 C00M H00M 110.0 . . ?
C00H C00M C00K 108.9(12) . . ?
C00H C00M H00M 110.0 . . ?
C00K C00M H00M 110.0 . . ?
C00J C00N H00N 120.6 . . ?
C00J C00N C00U 119(2) . . ?
C00U C00N H00N 120.6 . . ?
N006 C00O C00J 119.1(18) . . ?
N006 C00O H00O 120.5 . . ?
C00J C00O H00O 120.5 . . ?
C009 C00P H00F 109.2 . . ?
C009 C00P H00H 109.2 . . ?
H00F C00P H00H 107.9 . . ?
C00S C00P C009 111.9(13) . . ?
C00S C00P H00F 109.2 . . ?
C00S C00P H00H 109.2 . . ?
N005 C00Q C00E 116.4(18) . . ?
N005 C00Q H00Q 121.8 . . ?
C00E C00Q H00Q 121.8 . . ?
N007 C00R C00G 121(3) . . ?
N007 C00R H00R 119.3 . . ?
C00G C00R H00R 119.3 . . ?
C00P C00S H00I 109.5 . . ?
C00P C00S H00K 109.5 . . ?
C00P C00S C00T 110.8(14) . . ?
H00I C00S H00K 108.1 . . ?
C00T C00S H00I 109.5 . . ?
C00T C00S H00K 109.5 . . ?
C008 C00T H00L 109.3 . . ?
C008 C00T H00P 109.3 . . ?
C00S C00T C008 111.7(13) . . ?
C00S C00T H00L 109.3 . . ?
C00S C00T H00P 109.3 . . ?
H00L C00T H00P 107.9 . . ?
C00H C00U C00N 117.2(19) . . ?
C00H C00U H00U 121.4 . . ?
C00N C00U H00U 121.4 . . ?
C00A C00V H00S 109.5 . . ?
C00A C00V H00T 109.5 . . ?
C00A C00V H00V 109.5 . . ?
H00S C00V H00T 109.5 . . ?
H00S C00V H00V 109.5 . . ?
H00T C00V H00V 109.5 . . ?
C00G C00W H00W 118.0 . . ?
C00G C00W C2 124(4) . . ?
C2 C00W H00W 118.0 . . ?
C00E C2 C00W 114(3) . . ?
C00E C2 H2 123.0 . . ?
C00W C2 H2 123.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.735
_oxdiff_exptl_absorpt_empirical_full_min 0.566
