# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_shi_4594_gaal
_database_code_depnum_ccdc_archive 'CCDC 2504399'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2022-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H48 B2 Fe2 Gd2 N26 O14, 2(H2 O), 2(C2 H3 N)'
_chemical_formula_sum            'C52 H58 B2 Fe2 Gd2 N28 O16'
_chemical_formula_weight         1779.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40B2N116Fe2Gd2O2
_chemical_oxdiff_usercomment     FeGddmpy
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6608(4)
_cell_length_b                   11.7464(3)
_cell_length_c                   13.5504(4)
_cell_angle_alpha                72.921(2)
_cell_angle_beta                 77.362(3)
_cell_angle_gamma                74.728(3)
_cell_volume                     1691.28(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8995
_cell_measurement_temperature    180.05(10)
_cell_measurement_theta_max      28.9430
_cell_measurement_theta_min      1.8290
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.580
_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14964
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.832
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  14.00   1.00    5.00    --  -15.29 104.00  56.00   58
  2  ω    -19.00  56.00   1.00    5.00    --   17.79-104.00 -45.00   75
  3  ω    -84.00   4.00   1.00    5.00    --  -15.29 -38.00 -60.00   88
  4  ω     35.00  61.00   1.00    5.00    --   17.79-178.00-120.00   26
  5  ω     51.00  85.00   1.00    5.00    --   17.79  57.00 -60.00   34
  6  ω    -15.00  55.00   1.00    5.00    --   17.79 -99.00-150.00   70
  7  ω     -1.00  26.00   1.00    5.00    --   17.79  77.00-180.00   27
  8  ω      6.00  32.00   1.00    5.00    --   17.79  57.00 -60.00   26
  9  ω     -9.00  30.00   1.00    5.00    --   17.79  77.00  60.00   39
 10  ω    -48.00  -3.00   1.00    5.00    --   17.79 -57.00  60.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0228186000
_diffrn_orient_matrix_UB_12      0.0003044000
_diffrn_orient_matrix_UB_13      0.0529518000
_diffrn_orient_matrix_UB_21      0.0542215000
_diffrn_orient_matrix_UB_22      0.0127672000
_diffrn_orient_matrix_UB_23      0.0052269000
_diffrn_orient_matrix_UB_31      -0.0247134000
_diffrn_orient_matrix_UB_32      0.0633838000
_diffrn_orient_matrix_UB_33      -0.0154839000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5416
_reflns_number_total             5892
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+0.2821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O2W(H2WA,H2WB)
2.b Rotating group:
 O1W(H1WA,H1WB)
2.c Ternary CH refined with riding coordinates:
 B1(H1)
2.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C19(H19), C21(H21), C22(H22)
2.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_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
Gd1 Gd 0.54960(2) 0.37164(2) 0.80682(2) 0.01236(6) Uani 1 1 d . . . . .
Fe1 Fe 0.79806(4) 0.32092(4) 0.42222(3) 0.01319(11) Uani 1 1 d . . . . .
O1 O 0.6092(2) 0.48483(19) 0.90914(16) 0.0210(5) Uani 1 1 d . . . . .
O1W O 0.37500(19) 0.47883(19) 0.90104(17) 0.0220(5) Uani 1 1 d . . . . .
H1WA H 0.314369 0.450273 0.903188 0.033 Uiso 1 1 d R U . . .
H1WB H 0.384109 0.462891 0.964599 0.033 Uiso 1 1 d R U . . .
O2 O 0.6313(2) 0.5616(2) 0.74196(16) 0.0237(6) Uani 1 1 d . . . . .
O3 O 0.7004(2) 0.6362(2) 0.84160(19) 0.0297(6) Uani 1 1 d . . . . .
O4 O 0.6774(2) 0.16156(19) 0.80809(17) 0.0233(5) Uani 1 1 d . . . . .
O5 O 0.7604(2) 0.2915(2) 0.83545(18) 0.0269(6) Uani 1 1 d . . . . .
O6 O 0.8593(2) 0.1040(2) 0.8449(2) 0.0418(7) Uani 1 1 d . . . . .
N1 N 0.6514(2) 0.3681(2) 0.6286(2) 0.0239(7) Uani 1 1 d . . . . .
N2 N 0.6463(3) 0.1356(3) 0.4372(2) 0.0322(8) Uani 1 1 d . . . . .
N3 N 0.5995(2) 0.5064(2) 0.3085(2) 0.0190(6) Uani 1 1 d . . . . .
N4 N 0.8972(2) 0.2792(2) 0.29235(19) 0.0162(6) Uani 1 1 d . . . . .
N5 N 1.0187(2) 0.2647(2) 0.2800(2) 0.0184(6) Uani 1 1 d . . . . .
N6 N 0.8932(2) 0.4444(2) 0.4012(2) 0.0159(6) Uani 1 1 d . . . . .
N7 N 1.0150(2) 0.4142(2) 0.37631(19) 0.0171(6) Uani 1 1 d . . . . .
N8 N 0.9183(2) 0.1993(2) 0.50227(19) 0.0153(6) Uani 1 1 d . . . . .
N9 N 1.0375(2) 0.1943(2) 0.4668(2) 0.0171(6) Uani 1 1 d . . . . .
N10 N 0.5217(2) 0.2349(2) 0.99128(19) 0.0166(6) Uani 1 1 d . . . . .
N11 N 0.4144(2) 0.2289(2) 0.8364(2) 0.0164(6) Uani 1 1 d . . . . .
N13 N 0.6491(2) 0.5645(2) 0.8302(2) 0.0198(6) Uani 1 1 d . . . . .
N14 N 0.7688(2) 0.1830(3) 0.8296(2) 0.0236(7) Uani 1 1 d . . . . .
C1 C 0.7038(3) 0.3540(3) 0.5493(3) 0.0182(7) Uani 1 1 d . . . . .
C2 C 0.7041(3) 0.2027(3) 0.4340(2) 0.0199(8) Uani 1 1 d . . . . .
C3 C 0.6747(3) 0.4385(3) 0.3503(2) 0.0157(7) Uani 1 1 d . . . . .
C4 C 0.8723(3) 0.2532(3) 0.2114(2) 0.0218(8) Uani 1 1 d . . . . .
H4 H 0.795467 0.257036 0.200010 0.026 Uiso 1 1 calc R U . . .
C5 C 0.9779(3) 0.2197(3) 0.1466(3) 0.0258(8) Uani 1 1 d . . . . .
H5 H 0.985905 0.195862 0.085310 0.031 Uiso 1 1 calc R U . . .
C6 C 1.0678(3) 0.2290(3) 0.1918(3) 0.0234(8) Uani 1 1 d . . . . .
H6 H 1.149540 0.213227 0.165685 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8647(3) 0.5623(3) 0.4025(2) 0.0213(8) Uani 1 1 d . . . . .
H7 H 0.787094 0.606444 0.417879 0.026 Uiso 1 1 calc R U . . .
C8 C 0.9681(3) 0.6085(3) 0.3775(3) 0.0246(8) Uani 1 1 d . . . . .
H8 H 0.973623 0.687754 0.372026 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0604(3) 0.5121(3) 0.3628(2) 0.0225(8) Uani 1 1 d . . . . .
H9 H 1.141651 0.514375 0.346020 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9092(3) 0.1125(3) 0.5919(2) 0.0196(8) Uani 1 1 d . . . . .
H10 H 0.837339 0.095927 0.632590 0.024 Uiso 1 1 calc R U . . .
C11 C 1.0235(3) 0.0511(3) 0.6147(3) 0.0257(8) Uani 1 1 d . . . . .
H11 H 1.042796 -0.012733 0.672201 0.031 Uiso 1 1 calc R U . . .
C12 C 1.1021(3) 0.1049(3) 0.5338(3) 0.0223(8) Uani 1 1 d . . . . .
H12 H 1.185598 0.083196 0.526670 0.027 Uiso 1 1 calc R U . . .
C13 C 0.5772(3) 0.2371(3) 1.0675(3) 0.0214(8) Uani 1 1 d . . . . .
H13 H 0.635805 0.283257 1.049665 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5524(3) 0.1750(3) 1.1712(2) 0.0224(8) Uani 1 1 d . . . . .
H14 H 0.592595 0.180856 1.221097 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4672(3) 0.1041(3) 1.1993(2) 0.0207(8) Uani 1 1 d . . . . .
C16 C 0.4121(3) 0.0980(3) 1.1204(2) 0.0194(8) Uani 1 1 d . . . . .
H16 H 0.356452 0.048791 1.136118 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4394(3) 0.1646(3) 1.0184(2) 0.0162(7) Uani 1 1 d . . . . .
C18 C 0.3790(3) 0.1623(3) 0.9326(2) 0.0157(7) Uani 1 1 d . . . . .
C19 C 0.2926(3) 0.0947(3) 0.9497(3) 0.0213(8) Uani 1 1 d . . . . .
H19 H 0.268156 0.051329 1.017154 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2417(3) 0.0909(3) 0.8672(3) 0.0245(8) Uani 1 1 d . . . . .
C21 C 0.2829(3) 0.1559(3) 0.7676(3) 0.0260(8) Uani 1 1 d . . . . .
H21 H 0.253863 0.153623 0.709677 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3676(3) 0.2239(3) 0.7560(3) 0.0222(8) Uani 1 1 d . . . . .
H22 H 0.393382 0.268288 0.689315 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4322(3) 0.0389(3) 1.3114(3) 0.0304(9) Uani 1 1 d . . . . .
H23A H 0.365774 0.090695 1.343656 0.046 Uiso 1 1 calc R U . . .
H23B H 0.499370 0.019228 1.348095 0.046 Uiso 1 1 calc R U . . .
H23C H 0.409319 -0.034681 1.313745 0.046 Uiso 1 1 calc R U . . .
C24 C 0.1479(3) 0.0182(4) 0.8836(3) 0.0407(11) Uani 1 1 d . . . . .
H24A H 0.151382 -0.042606 0.948750 0.061 Uiso 1 1 calc R U . . .
H24B H 0.162498 -0.020826 0.827534 0.061 Uiso 1 1 calc R U . . .
H24C H 0.069684 0.071394 0.884888 0.061 Uiso 1 1 calc R U . . .
B1 B 1.0749(3) 0.2846(3) 0.3650(3) 0.0178(8) Uani 1 1 d . . . . .
H1 H 1.162593 0.273466 0.347098 0.021 Uiso 1 1 calc R U . . .
O2W O 0.3780(3) 0.2533(3) 0.4901(2) 0.0759(11) Uani 1 1 d . . . . .
H2WA H 0.429178 0.186168 0.493584 0.114 Uiso 1 1 d R U . . .
H2WB H 0.376188 0.306588 0.430214 0.114 Uiso 1 1 d R U . . .
N12 N 1.1514(3) 0.4304(3) 0.9043(3) 0.0481(10) Uani 1 1 d . . . . .
C25 C 1.0581(3) 0.4226(3) 0.9012(3) 0.0288(9) Uani 1 1 d . . . . .
C26 C 0.9379(3) 0.4136(4) 0.8987(3) 0.0433(11) Uani 1 1 d . . . . .
H26A H 0.898707 0.487095 0.854453 0.065 Uiso 1 1 calc R U . . .
H26B H 0.893345 0.402446 0.968169 0.065 Uiso 1 1 calc R U . . .
H26C H 0.941578 0.345411 0.871981 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.483(2) . ?
Gd1 O1W 2.412(2) . ?
Gd1 O2 2.502(2) . ?
Gd1 O4 2.522(2) . ?
Gd1 O5 2.462(2) . ?
Gd1 N1 2.454(3) . ?
Gd1 N3 2.466(3) 2_666 ?
Gd1 N10 2.549(2) . ?
Gd1 N11 2.486(3) . ?
Gd1 N13 2.923(3) . ?
Gd1 N14 2.915(3) . ?
Fe1 N4 1.998(3) . ?
Fe1 N6 1.971(3) . ?
Fe1 N8 1.970(2) . ?
Fe1 C1 1.914(3) . ?
Fe1 C2 1.936(4) . ?
Fe1 C3 1.924(3) . ?
O1 N13 1.288(3) . ?
O1W H1WA 0.8505 . ?
O1W H1WB 0.8503 . ?
O2 N13 1.268(3) . ?
O3 N13 1.214(3) . ?
O4 N14 1.266(3) . ?
O5 N14 1.277(3) . ?
O6 N14 1.219(3) . ?
N1 C1 1.149(4) . ?
N2 C2 1.150(4) . ?
N3 C3 1.144(4) . ?
N4 N5 1.360(3) . ?
N4 C4 1.327(4) . ?
N5 C6 1.343(4) . ?
N5 B1 1.543(5) . ?
N6 N7 1.361(3) . ?
N6 C7 1.341(4) . ?
N7 C9 1.338(4) . ?
N7 B1 1.536(4) . ?
N8 N9 1.360(3) . ?
N8 C10 1.341(4) . ?
N9 C12 1.348(4) . ?
N9 B1 1.530(4) . ?
N10 C13 1.344(4) . ?
N10 C17 1.350(4) . ?
N11 C18 1.348(4) . ?
N11 C22 1.343(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.366(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.386(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.392(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(4) . ?
C15 C16 1.389(4) . ?
C15 C23 1.506(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(4) . ?
C17 C18 1.495(4) . ?
C18 C19 1.382(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(5) . ?
C20 C21 1.392(5) . ?
C20 C24 1.501(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
B1 H1 0.9800 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8678 . ?
N12 C25 1.127(5) . ?
C25 C26 1.441(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2 51.43(7) . . ?
O1 Gd1 O4 115.48(7) . . ?
O1 Gd1 N10 78.17(8) . . ?
O1 Gd1 N11 137.81(8) . . ?
O1 Gd1 N13 25.98(7) . . ?
O1 Gd1 N14 91.68(8) . . ?
O1W Gd1 O1 69.13(8) . . ?
O1W Gd1 O2 89.65(7) . . ?
O1W Gd1 O4 142.30(7) . . ?
O1W Gd1 O5 133.26(8) . . ?
O1W Gd1 N1 141.60(8) . . ?
O1W Gd1 N3 68.57(8) . 2_666 ?
O1W Gd1 N10 73.92(8) . . ?
O1W Gd1 N11 81.50(8) . . ?
O1W Gd1 N13 80.09(7) . . ?
O1W Gd1 N14 144.22(7) . . ?
O2 Gd1 O4 123.47(7) . . ?
O2 Gd1 N10 129.43(8) . . ?
O2 Gd1 N13 25.56(7) . . ?
O2 Gd1 N14 101.78(8) . . ?
O4 Gd1 N10 70.95(8) . . ?
O4 Gd1 N13 121.30(7) . . ?
O4 Gd1 N14 25.64(8) . . ?
O5 Gd1 O1 68.33(8) . . ?
O5 Gd1 O2 78.64(8) . . ?
O5 Gd1 O4 51.38(7) . . ?
O5 Gd1 N3 150.10(8) . 2_666 ?
O5 Gd1 N10 79.31(8) . . ?
O5 Gd1 N11 119.95(8) . . ?
O5 Gd1 N13 70.01(8) . . ?
O5 Gd1 N14 25.76(8) . . ?
N1 Gd1 O1 120.97(8) . . ?
N1 Gd1 O2 75.42(8) . . ?
N1 Gd1 O4 71.06(8) . . ?
N1 Gd1 O5 78.89(8) . . ?
N1 Gd1 N3 74.34(9) . 2_666 ?
N1 Gd1 N10 141.95(9) . . ?
N1 Gd1 N11 100.93(9) . . ?
N1 Gd1 N13 97.40(9) . . ?
N1 Gd1 N14 74.12(8) . . ?
N3 Gd1 O1 115.24(8) 2_666 . ?
N3 Gd1 O2 81.93(8) 2_666 . ?
N3 Gd1 O4 128.10(8) 2_666 . ?
N3 Gd1 N10 130.47(8) 2_666 . ?
N3 Gd1 N11 78.60(8) 2_666 . ?
N3 Gd1 N13 100.32(8) 2_666 . ?
N3 Gd1 N14 146.09(8) 2_666 . ?
N10 Gd1 N13 103.88(8) . . ?
N10 Gd1 N14 72.68(8) . . ?
N11 Gd1 O2 160.44(8) . . ?
N11 Gd1 O4 71.52(8) . . ?
N11 Gd1 N10 64.68(8) . . ?
N11 Gd1 N13 160.54(8) . . ?
N11 Gd1 N14 95.48(8) . . ?
N14 Gd1 N13 95.76(8) . . ?
N6 Fe1 N4 87.61(11) . . ?
N8 Fe1 N4 88.36(10) . . ?
N8 Fe1 N6 89.29(10) . . ?
C1 Fe1 N4 177.70(12) . . ?
C1 Fe1 N6 94.03(12) . . ?
C1 Fe1 N8 90.04(12) . . ?
C1 Fe1 C2 88.57(14) . . ?
C1 Fe1 C3 87.32(13) . . ?
C2 Fe1 N4 89.87(12) . . ?
C2 Fe1 N6 176.53(12) . . ?
C2 Fe1 N8 93.01(12) . . ?
C3 Fe1 N4 94.25(11) . . ?
C3 Fe1 N6 92.08(12) . . ?
C3 Fe1 N8 177.10(12) . . ?
C3 Fe1 C2 85.74(13) . . ?
N13 O1 Gd1 96.44(18) . . ?
Gd1 O1W H1WA 109.2 . . ?
Gd1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.5 . . ?
N13 O2 Gd1 96.11(17) . . ?
N14 O4 Gd1 94.80(18) . . ?
N14 O5 Gd1 97.35(18) . . ?
C1 N1 Gd1 173.0(3) . . ?
C3 N3 Gd1 168.7(3) . 2_666 ?
N5 N4 Fe1 118.7(2) . . ?
C4 N4 Fe1 133.9(2) . . ?
C4 N4 N5 107.3(3) . . ?
N4 N5 B1 119.0(3) . . ?
C6 N5 N4 108.8(3) . . ?
C6 N5 B1 132.1(3) . . ?
N7 N6 Fe1 119.29(19) . . ?
C7 N6 Fe1 133.8(2) . . ?
C7 N6 N7 106.9(3) . . ?
N6 N7 B1 119.1(3) . . ?
C9 N7 N6 109.1(3) . . ?
C9 N7 B1 131.7(3) . . ?
N9 N8 Fe1 119.80(18) . . ?
C10 N8 Fe1 133.0(2) . . ?
C10 N8 N9 107.2(2) . . ?
N8 N9 B1 118.7(2) . . ?
C12 N9 N8 109.3(2) . . ?
C12 N9 B1 132.1(3) . . ?
C13 N10 Gd1 123.0(2) . . ?
C13 N10 C17 117.0(3) . . ?
C17 N10 Gd1 119.7(2) . . ?
C18 N11 Gd1 121.9(2) . . ?
C22 N11 Gd1 119.5(2) . . ?
C22 N11 C18 118.3(3) . . ?
O1 N13 Gd1 57.58(15) . . ?
O2 N13 Gd1 58.33(15) . . ?
O2 N13 O1 115.5(3) . . ?
O3 N13 Gd1 173.7(2) . . ?
O3 N13 O1 120.9(3) . . ?
O3 N13 O2 123.5(3) . . ?
O4 N14 Gd1 59.56(14) . . ?
O4 N14 O5 116.4(3) . . ?
O5 N14 Gd1 56.89(15) . . ?
O6 N14 Gd1 176.4(2) . . ?
O6 N14 O4 121.8(3) . . ?
O6 N14 O5 121.8(3) . . ?
N1 C1 Fe1 176.1(3) . . ?
N2 C2 Fe1 177.1(3) . . ?
N3 C3 Fe1 178.3(3) . . ?
N4 C4 H4 125.1 . . ?
N4 C4 C5 109.9(3) . . ?
C5 C4 H4 125.1 . . ?
C4 C5 H5 127.3 . . ?
C6 C5 C4 105.3(3) . . ?
C6 C5 H5 127.3 . . ?
N5 C6 C5 108.7(3) . . ?
N5 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
N6 C7 H7 125.1 . . ?
N6 C7 C8 109.8(3) . . ?
C8 C7 H7 125.1 . . ?
C7 C8 H8 127.5 . . ?
C9 C8 C7 105.1(3) . . ?
C9 C8 H8 127.5 . . ?
N7 C9 C8 109.1(3) . . ?
N7 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
N8 C10 H10 125.2 . . ?
N8 C10 C11 109.7(3) . . ?
C11 C10 H10 125.2 . . ?
C10 C11 H11 127.3 . . ?
C12 C11 C10 105.3(3) . . ?
C12 C11 H11 127.3 . . ?
N9 C12 C11 108.5(3) . . ?
N9 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
N10 C13 H13 118.0 . . ?
N10 C13 C14 124.0(3) . . ?
C14 C13 H13 118.0 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 117.4(3) . . ?
C14 C15 C23 121.5(3) . . ?
C16 C15 C23 121.0(3) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
N10 C17 C16 121.9(3) . . ?
N10 C17 C18 116.4(3) . . ?
C16 C17 C18 121.7(3) . . ?
N11 C18 C17 116.3(3) . . ?
N11 C18 C19 121.3(3) . . ?
C19 C18 C17 122.3(3) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C24 121.8(3) . . ?
C21 C20 C19 117.3(3) . . ?
C21 C20 C24 120.9(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.4 . . ?
N11 C22 C21 123.1(3) . . ?
N11 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 B1 H1 111.8 . . ?
N7 B1 N5 106.3(3) . . ?
N7 B1 H1 111.8 . . ?
N9 B1 N5 106.4(3) . . ?
N9 B1 N7 108.2(3) . . ?
N9 B1 H1 111.8 . . ?
H2WA O2W H2WB 118.5 . . ?
N12 C25 C26 179.0(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA N12 0.85 1.97 2.799(4) 164.5 1_455 yes
O1W H1WB O1 0.85 2.00 2.779(3) 151.5 2_667 yes
O1W H1WB O3 0.85 2.63 3.358(3) 144.9 2_667 yes
O1W H1WB N13 0.85 2.66 3.485(3) 165.0 2_667 yes
C7 H7 O2W 0.93 2.54 3.412(5) 155.8 2_666 yes
C13 H13 O1 0.93 2.56 3.125(4) 119.6 . yes
C16 H16 O4 0.93 2.47 3.290(4) 146.5 2_657 yes
C22 H22 N3 0.93 2.68 3.132(4) 110.9 2_666 yes
O2W H2WA N2 0.85 2.44 3.088(4) 133.1 . yes
O2W H2WB O2 0.87 2.40 3.261(4) 174.3 2_666 yes
C26 H26A O3 0.96 2.51 3.323(5) 142.2 . yes
C26 H26C O5 0.96 2.54 3.185(5) 124.5 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 N13 O2 6.9(3) . . . . ?
Gd1 O1 N13 O3 -172.9(2) . . . . ?
Gd1 O2 N13 O1 -6.8(3) . . . . ?
Gd1 O2 N13 O3 172.9(3) . . . . ?
Gd1 O4 N14 O5 -3.2(3) . . . . ?
Gd1 O4 N14 O6 176.1(3) . . . . ?
Gd1 O5 N14 O4 3.3(3) . . . . ?
Gd1 O5 N14 O6 -176.0(3) . . . . ?
Gd1 N10 C13 C14 171.7(2) . . . . ?
Gd1 N10 C17 C16 -173.4(2) . . . . ?
Gd1 N10 C17 C18 6.6(3) . . . . ?
Gd1 N11 C18 C17 -8.8(4) . . . . ?
Gd1 N11 C18 C19 172.0(2) . . . . ?
Gd1 N11 C22 C21 -173.6(2) . . . . ?
Fe1 N4 N5 C6 175.8(2) . . . . ?
Fe1 N4 N5 B1 -1.8(3) . . . . ?
Fe1 N4 C4 C5 -174.4(2) . . . . ?
Fe1 N6 N7 C9 178.2(2) . . . . ?
Fe1 N6 N7 B1 0.2(3) . . . . ?
Fe1 N6 C7 C8 -177.2(2) . . . . ?
Fe1 N8 N9 C12 179.9(2) . . . . ?
Fe1 N8 N9 B1 0.2(4) . . . . ?
Fe1 N8 C10 C11 -179.7(2) . . . . ?
N4 N5 C6 C5 -0.3(4) . . . . ?
N4 N5 B1 N7 -56.4(3) . . . . ?
N4 N5 B1 N9 58.8(3) . . . . ?
N4 C4 C5 C6 -1.1(4) . . . . ?
N5 N4 C4 C5 1.0(3) . . . . ?
N6 N7 C9 C8 -0.7(4) . . . . ?
N6 N7 B1 N5 57.7(3) . . . . ?
N6 N7 B1 N9 -56.3(3) . . . . ?
N6 C7 C8 C9 -0.9(4) . . . . ?
N7 N6 C7 C8 0.6(3) . . . . ?
N8 N9 C12 C11 -0.3(4) . . . . ?
N8 N9 B1 N5 -58.1(3) . . . . ?
N8 N9 B1 N7 55.9(4) . . . . ?
N8 C10 C11 C12 -0.3(4) . . . . ?
N9 N8 C10 C11 0.1(4) . . . . ?
N10 C13 C14 C15 1.1(5) . . . . ?
N10 C17 C18 N11 1.2(4) . . . . ?
N10 C17 C18 C19 -179.7(3) . . . . ?
N11 C18 C19 C20 1.7(5) . . . . ?
C4 N4 N5 C6 -0.4(3) . . . . ?
C4 N4 N5 B1 -178.0(3) . . . . ?
C4 C5 C6 N5 0.8(4) . . . . ?
C6 N5 B1 N7 126.7(3) . . . . ?
C6 N5 B1 N9 -118.1(3) . . . . ?
C7 N6 N7 C9 0.1(3) . . . . ?
C7 N6 N7 B1 -177.9(3) . . . . ?
C7 C8 C9 N7 1.0(4) . . . . ?
C9 N7 B1 N5 -119.8(3) . . . . ?
C9 N7 B1 N9 126.2(3) . . . . ?
C10 N8 N9 C12 0.1(3) . . . . ?
C10 N8 N9 B1 -179.6(3) . . . . ?
C10 C11 C12 N9 0.4(4) . . . . ?
C12 N9 B1 N5 122.3(4) . . . . ?
C12 N9 B1 N7 -123.8(4) . . . . ?
C13 N10 C17 C16 0.4(4) . . . . ?
C13 N10 C17 C18 -179.6(3) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C13 C14 C15 C23 -177.2(3) . . . . ?
C14 C15 C16 C17 -2.3(5) . . . . ?
C15 C16 C17 N10 1.7(5) . . . . ?
C15 C16 C17 C18 -178.3(3) . . . . ?
C16 C17 C18 N11 -178.8(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 N10 C13 C14 -1.8(5) . . . . ?
C17 C18 C19 C20 -177.4(3) . . . . ?
C18 N11 C22 C21 1.5(5) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C18 C19 C20 C24 179.9(3) . . . . ?
C19 C20 C21 C22 -2.4(5) . . . . ?
C20 C21 C22 N11 1.3(5) . . . . ?
C22 N11 C18 C17 176.2(3) . . . . ?
C22 N11 C18 C19 -2.9(4) . . . . ?
C23 C15 C16 C17 175.9(3) . . . . ?
C24 C20 C21 C22 178.6(3) . . . . ?
B1 N5 C6 C5 176.9(3) . . . . ?
B1 N7 C9 C8 177.0(3) . . . . ?
B1 N9 C12 C11 179.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.821
####################################################################### 
# 
# 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_shi_4240_gaal
_database_code_depnum_ccdc_archive 'CCDC 2504401'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2022-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H48 B2 Dy2 Fe2 N26 O14, 2(H2 O), 2(C2 H3 N)'
_chemical_formula_sum            'C52 H58 B2 Dy2 Fe2 N28 O16'
_chemical_formula_weight         1789.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H15N4O4FeDy1
_chemical_oxdiff_usercomment     FeDydmbipyMe
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6345(4)
_cell_length_b                   11.7335(4)
_cell_length_c                   13.4726(5)
_cell_angle_alpha                72.844(3)
_cell_angle_beta                 77.299(3)
_cell_angle_gamma                74.785(3)
_cell_volume                     1675.39(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7461
_cell_measurement_temperature    149.9(2)
_cell_measurement_theta_max      29.1090
_cell_measurement_theta_min      1.8650
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11654
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.601
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  46.00   1.00   10.00    --  -15.60  57.00  90.00   72
  2  ω      1.00  78.00   1.00   10.00    --   17.79  57.00 -30.00   77
  3  ω     16.00  78.00   1.00   10.00    --   17.79  57.00-120.00   62
  4  ω      5.00  75.00   1.00   10.00    --   17.79  57.00-180.00   70
  5  ω    -29.00  31.00   1.00   10.00    --  -15.60  57.00  30.00   60
  6  ω    -22.00   3.00   1.00   10.00    --  -15.60 -99.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0531417000
_diffrn_orient_matrix_UB_12      0.0134120000
_diffrn_orient_matrix_UB_13      0.0358812000
_diffrn_orient_matrix_UB_21      0.0256418000
_diffrn_orient_matrix_UB_22      -0.0471163000
_diffrn_orient_matrix_UB_23      0.0408056000
_diffrn_orient_matrix_UB_31      0.0246522000
_diffrn_orient_matrix_UB_32      0.0423215000
_diffrn_orient_matrix_UB_33      0.0125543000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5448
_reflns_number_total             5882
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.074
_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)+(0.0151P)²+0.6663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0627
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O2W(H2WA,H2WB)
2.b Rotating group:
 O1W(H1WA,H1WB)
2.c Ternary CH refined with riding coordinates:
 B1(H1)
2.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C18(H18), C20(H20), C24(H24), C25(H25)
2.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy1 Dy 0.45128(2) 0.62851(2) 0.69280(2) 0.00945(6) Uani 1 1 d . . . . .
Fe1 Fe 0.79723(5) 0.32064(5) 0.92216(4) 0.01021(13) Uani 1 1 d . . . . .
O1 O 0.3244(2) 0.8378(2) 0.6911(2) 0.0188(7) Uani 1 1 d . . . . .
O1W O 0.6244(2) 0.5234(2) 0.5992(2) 0.0174(6) Uani 1 1 d . . . . .
H1WA H 0.687677 0.551199 0.597079 0.026 Uiso 1 1 d R U . . .
H1WB H 0.613878 0.533403 0.534847 0.026 Uiso 1 1 d R U . . .
O2 O 0.2422(2) 0.7062(2) 0.6655(2) 0.0200(7) Uani 1 1 d . . . . .
O3 O 0.1412(3) 0.8934(3) 0.6544(2) 0.0337(8) Uani 1 1 d . . . . .
O4 O 0.3712(2) 0.4401(2) 0.7597(2) 0.0172(6) Uani 1 1 d . . . . .
O5 O 0.3922(2) 0.5156(2) 0.5907(2) 0.0172(6) Uani 1 1 d . . . . .
O6 O 0.3020(2) 0.3630(2) 0.6609(2) 0.0231(7) Uani 1 1 d . . . . .
N1 N 0.5985(3) 0.5062(3) 0.8076(2) 0.0138(7) Uani 1 1 d . . . . .
N2 N 0.6451(3) 0.1353(3) 0.9368(3) 0.0267(9) Uani 1 1 d . . . . .
N3 N 0.6492(3) 0.3656(3) 1.1306(3) 0.0169(8) Uani 1 1 d . . . . .
N4 N 0.8920(3) 0.4448(3) 0.9017(2) 0.0130(7) Uani 1 1 d . . . . .
N5 N 1.0148(3) 0.4147(3) 0.8762(2) 0.0133(7) Uani 1 1 d . . . . .
N6 N 0.9173(3) 0.1982(3) 1.0032(2) 0.0116(7) Uani 1 1 d . . . . .
N7 N 1.0373(3) 0.1935(3) 0.9680(3) 0.0142(7) Uani 1 1 d . . . . .
N8 N 0.8972(3) 0.2797(3) 0.7915(2) 0.0106(7) Uani 1 1 d . . . . .
N9 N 1.0188(3) 0.2650(3) 0.7790(3) 0.0138(7) Uani 1 1 d . . . . .
N10 N 0.4777(3) 0.7636(3) 0.5094(2) 0.0120(7) Uani 1 1 d . . . . .
N11 N 0.5851(3) 0.7691(3) 0.6656(2) 0.0125(7) Uani 1 1 d . . . . .
N12 N 0.2327(3) 0.8149(3) 0.6701(3) 0.0196(8) Uani 1 1 d . . . . .
N13 N 0.3529(3) 0.4356(3) 0.6714(3) 0.0165(8) Uani 1 1 d . . . . .
C1 C 0.6736(3) 0.4380(3) 0.8502(3) 0.0111(8) Uani 1 1 d . . . . .
C2 C 0.7032(4) 0.2016(4) 0.9341(3) 0.0163(9) Uani 1 1 d . . . . .
C3 C 0.7022(3) 0.3534(3) 1.0507(3) 0.0149(9) Uani 1 1 d . . . . .
C4 C 0.8635(4) 0.5627(3) 0.9025(3) 0.0171(9) Uani 1 1 d . . . . .
H4 H 0.785705 0.607117 0.917423 0.021 Uiso 1 1 calc R U . . .
C5 C 0.9674(4) 0.6085(4) 0.8777(3) 0.0196(10) Uani 1 1 d . . . . .
H5 H 0.972936 0.687693 0.872623 0.023 Uiso 1 1 calc R U . . .
C6 C 1.0601(4) 0.5128(4) 0.8622(3) 0.0185(10) Uani 1 1 d . . . . .
H6 H 1.141399 0.515611 0.844775 0.022 Uiso 1 1 calc R U . . .
C7 C 0.9090(4) 0.1118(3) 1.0928(3) 0.0168(9) Uani 1 1 d . . . . .
H7 H 0.836888 0.095582 1.134104 0.020 Uiso 1 1 calc R U . . .
C8 C 1.0219(4) 0.0497(4) 1.1158(3) 0.0195(10) Uani 1 1 d . . . . .
H8 H 1.040686 -0.015093 1.173263 0.023 Uiso 1 1 calc R U . . .
C9 C 1.1013(4) 0.1048(3) 1.0347(3) 0.0182(10) Uani 1 1 d . . . . .
H9 H 1.184940 0.083586 1.027820 0.022 Uiso 1 1 calc R U . . .
C10 C 0.9794(4) 0.2208(4) 0.6440(3) 0.0196(10) Uani 1 1 d . . . . .
H10 H 0.987985 0.198619 0.581557 0.023 Uiso 1 1 calc R U . . .
C11 C 0.8721(4) 0.2533(3) 0.7097(3) 0.0156(9) Uani 1 1 d . . . . .
H11 H 0.795303 0.256130 0.698364 0.019 Uiso 1 1 calc R U . . .
C12 C 0.4222(3) 0.7617(4) 0.4326(3) 0.0174(9) Uani 1 1 d . . . . .
H12 H 0.364176 0.714677 0.450422 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4457(4) 0.8250(4) 0.3288(3) 0.0195(10) Uani 1 1 d . . . . .
H13 H 0.404660 0.819673 0.279016 0.023 Uiso 1 1 calc R U . . .
C14 C 0.5317(3) 0.8972(3) 0.2995(3) 0.0157(9) Uani 1 1 d . . . . .
C15 C 0.5865(3) 0.9021(3) 0.3797(3) 0.0146(9) Uani 1 1 d . . . . .
H15 H 0.642079 0.951521 0.364055 0.017 Uiso 1 1 calc R U . . .
C16 C 0.5603(3) 0.8351(3) 0.4822(3) 0.0133(9) Uani 1 1 d . . . . .
C17 C 0.6206(3) 0.8367(3) 0.5682(3) 0.0136(9) Uani 1 1 d . . . . .
C18 C 0.7078(3) 0.9042(3) 0.5513(3) 0.0172(9) Uani 1 1 d . . . . .
H18 H 0.733251 0.946886 0.483345 0.021 Uiso 1 1 calc R U . . .
C19 C 0.7578(4) 0.9092(4) 0.6343(3) 0.0197(10) Uani 1 1 d . . . . .
C20 C 0.7164(4) 0.8430(4) 0.7339(4) 0.0217(10) Uani 1 1 d . . . . .
H20 H 0.745664 0.844892 0.792207 0.026 Uiso 1 1 calc R U . . .
C23 C 0.8524(4) 0.9804(4) 0.6185(4) 0.0331(12) Uani 1 1 d . . . . .
H23A H 0.928442 0.925258 0.628763 0.050 Uiso 1 1 calc R U . . .
H23B H 0.830847 1.029522 0.668219 0.050 Uiso 1 1 calc R U . . .
H23C H 0.858623 1.032228 0.548387 0.050 Uiso 1 1 calc R U . . .
C24 C 1.0688(4) 0.2286(3) 0.6906(3) 0.0183(10) Uani 1 1 d . . . . .
H24 H 1.150936 0.211408 0.665367 0.022 Uiso 1 1 calc R U . . .
C25 C 0.6319(3) 0.7744(3) 0.7464(3) 0.0171(9) Uani 1 1 d . . . . .
H25 H 0.606320 0.729928 0.813565 0.021 Uiso 1 1 calc R U . . .
C26 C 0.5667(4) 0.9622(4) 0.1871(3) 0.0242(10) Uani 1 1 d . . . . .
H26A H 0.630664 0.908970 0.153709 0.036 Uiso 1 1 calc R U . . .
H26B H 0.593456 1.033834 0.184743 0.036 Uiso 1 1 calc R U . . .
H26C H 0.498298 0.985409 0.151066 0.036 Uiso 1 1 calc R U . . .
B1 B 1.0750(4) 0.2844(4) 0.8652(4) 0.0151(10) Uani 1 1 d . . . . .
H1 H 1.162857 0.273342 0.847288 0.018 Uiso 1 1 calc R U . . .
O2W O 0.3760(3) 0.2509(4) 0.9889(3) 0.0547(11) Uani 1 1 d G . . . .
H2WA H 0.367942 0.301767 0.929862 0.082 Uiso 1 1 d G U . . .
H2WB H 0.447125 0.207428 0.986210 0.082 Uiso 1 1 d G U . . .
N15 N -0.1514(3) 0.5694(4) 0.5967(3) 0.0394(11) Uani 1 1 d . . . . .
C21 C -0.0567(4) 0.5766(4) 0.5989(3) 0.0247(10) Uani 1 1 d . . . . .
C22 C 0.0655(4) 0.5841(4) 0.6006(4) 0.0346(12) Uani 1 1 d . . . . .
H22A H 0.109095 0.597230 0.530302 0.052 Uiso 1 1 calc R U . . .
H22B H 0.105033 0.509335 0.643498 0.052 Uiso 1 1 calc R U . . .
H22C H 0.063110 0.650804 0.629114 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.508(3) . ?
Dy1 O1W 2.380(2) . ?
Dy1 O2 2.433(3) . ?
Dy1 O4 2.470(3) . ?
Dy1 O5 2.467(2) . ?
Dy1 N1 2.440(3) . ?
Dy1 N3 2.422(3) 2_667 ?
Dy1 N10 2.515(3) . ?
Dy1 N11 2.454(3) . ?
Fe1 N4 1.971(3) . ?
Fe1 N6 1.974(3) . ?
Fe1 N8 1.997(3) . ?
Fe1 C1 1.922(4) . ?
Fe1 C2 1.941(4) . ?
Fe1 C3 1.923(4) . ?
O1 N12 1.272(4) . ?
O1W H1WA 0.8718 . ?
O1W H1WB 0.8717 . ?
O2 N12 1.269(4) . ?
O3 N12 1.223(4) . ?
O4 N13 1.272(4) . ?
O5 N13 1.295(4) . ?
O6 N13 1.212(4) . ?
N1 C1 1.146(5) . ?
N2 C2 1.146(5) . ?
N3 C3 1.145(5) . ?
N4 N5 1.370(4) . ?
N4 C4 1.337(5) . ?
N5 C6 1.336(5) . ?
N5 B1 1.541(5) . ?
N6 N7 1.363(4) . ?
N6 C7 1.332(5) . ?
N7 C9 1.334(5) . ?
N7 B1 1.535(6) . ?
N8 N9 1.358(4) . ?
N8 C11 1.336(4) . ?
N9 C24 1.344(5) . ?
N9 B1 1.547(5) . ?
N10 C12 1.342(5) . ?
N10 C16 1.360(5) . ?
N11 C17 1.356(5) . ?
N11 C25 1.343(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.377(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.397(5) . ?
C10 C24 1.362(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(5) . ?
C14 C15 1.391(5) . ?
C14 C26 1.500(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(5) . ?
C16 C17 1.488(5) . ?
C17 C18 1.386(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(5) . ?
C19 C20 1.391(6) . ?
C19 C23 1.493(5) . ?
C20 H20 0.9300 . ?
C20 C25 1.380(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
B1 H1 0.9800 . ?
O2W H2WA 0.8490 . ?
O2W H2WB 0.8498 . ?
N15 C21 1.135(5) . ?
C21 C22 1.453(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 N10 70.75(9) . . ?
O1W Dy1 O1 142.00(9) . . ?
O1W Dy1 O2 133.52(9) . . ?
O1W Dy1 O4 90.03(9) . . ?
O1W Dy1 O5 69.26(9) . . ?
O1W Dy1 N1 68.39(10) . . ?
O1W Dy1 N3 141.95(10) . 2_667 ?
O1W Dy1 N10 74.02(9) . . ?
O1W Dy1 N11 81.54(9) . . ?
O2 Dy1 O1 51.74(8) . . ?
O2 Dy1 O4 78.63(9) . . ?
O2 Dy1 O5 68.34(9) . . ?
O2 Dy1 N1 149.49(10) . . ?
O2 Dy1 N10 79.37(10) . . ?
O2 Dy1 N11 120.58(9) . . ?
O4 Dy1 O1 123.69(9) . . ?
O4 Dy1 N10 129.86(9) . . ?
O5 Dy1 O1 115.61(9) . . ?
O5 Dy1 O4 52.11(9) . . ?
O5 Dy1 N10 77.92(9) . . ?
N1 Dy1 O1 128.51(9) . . ?
N1 Dy1 O4 80.84(9) . . ?
N1 Dy1 O5 114.68(9) . . ?
N1 Dy1 N10 131.08(10) . . ?
N1 Dy1 N11 78.58(10) . . ?
N3 Dy1 O1 70.59(10) 2_667 . ?
N3 Dy1 O2 78.60(10) 2_667 . ?
N3 Dy1 O4 75.58(10) 2_667 . ?
N3 Dy1 O5 121.59(10) 2_667 . ?
N3 Dy1 N1 74.56(10) 2_667 . ?
N3 Dy1 N10 141.29(10) 2_667 . ?
N3 Dy1 N11 99.68(11) 2_667 . ?
N11 Dy1 O1 71.43(9) . . ?
N11 Dy1 O4 159.40(10) . . ?
N11 Dy1 O5 138.46(10) . . ?
N11 Dy1 N10 65.73(10) . . ?
N4 Fe1 N6 89.55(13) . . ?
N4 Fe1 N8 87.68(12) . . ?
N6 Fe1 N8 88.42(12) . . ?
C1 Fe1 N4 92.10(14) . . ?
C1 Fe1 N6 176.78(15) . . ?
C1 Fe1 N8 94.41(14) . . ?
C1 Fe1 C2 85.78(16) . . ?
C1 Fe1 C3 87.25(15) . . ?
C2 Fe1 N4 176.80(15) . . ?
C2 Fe1 N6 92.68(15) . . ?
C2 Fe1 N8 90.09(14) . . ?
C3 Fe1 N4 93.75(14) . . ?
C3 Fe1 N6 89.88(14) . . ?
C3 Fe1 N8 177.77(15) . . ?
C3 Fe1 C2 88.55(16) . . ?
N12 O1 Dy1 94.2(2) . . ?
Dy1 O1W H1WA 110.4 . . ?
Dy1 O1W H1WB 110.5 . . ?
H1WA O1W H1WB 108.3 . . ?
N12 O2 Dy1 97.8(2) . . ?
N13 O4 Dy1 96.3(2) . . ?
N13 O5 Dy1 95.8(2) . . ?
C1 N1 Dy1 169.3(3) . . ?
C3 N3 Dy1 174.3(3) . 2_667 ?
N5 N4 Fe1 119.0(2) . . ?
C4 N4 Fe1 134.1(3) . . ?
C4 N4 N5 106.8(3) . . ?
N4 N5 B1 119.0(3) . . ?
C6 N5 N4 109.1(3) . . ?
C6 N5 B1 131.9(3) . . ?
N7 N6 Fe1 119.8(2) . . ?
C7 N6 Fe1 133.6(3) . . ?
C7 N6 N7 106.6(3) . . ?
N6 N7 B1 118.4(3) . . ?
C9 N7 N6 109.6(3) . . ?
C9 N7 B1 132.0(3) . . ?
N9 N8 Fe1 119.0(2) . . ?
C11 N8 Fe1 133.5(3) . . ?
C11 N8 N9 107.2(3) . . ?
N8 N9 B1 118.8(3) . . ?
C24 N9 N8 109.2(3) . . ?
C24 N9 B1 131.9(3) . . ?
C12 N10 Dy1 123.6(3) . . ?
C12 N10 C16 117.0(3) . . ?
C16 N10 Dy1 119.2(2) . . ?
C17 N11 Dy1 121.3(2) . . ?
C25 N11 Dy1 120.3(3) . . ?
C25 N11 C17 118.2(3) . . ?
O2 N12 O1 116.1(3) . . ?
O3 N12 O1 121.9(3) . . ?
O3 N12 O2 122.0(3) . . ?
O4 N13 O5 115.4(3) . . ?
O6 N13 O4 123.8(3) . . ?
O6 N13 O5 120.9(3) . . ?
N1 C1 Fe1 178.5(3) . . ?
N2 C2 Fe1 176.5(4) . . ?
N3 C3 Fe1 175.6(4) . . ?
N4 C4 H4 125.2 . . ?
N4 C4 C5 109.6(4) . . ?
C5 C4 H4 125.2 . . ?
C4 C5 H5 127.2 . . ?
C6 C5 C4 105.6(4) . . ?
C6 C5 H5 127.2 . . ?
N5 C6 C5 108.9(4) . . ?
N5 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
N6 C7 H7 124.7 . . ?
N6 C7 C8 110.6(4) . . ?
C8 C7 H7 124.7 . . ?
C7 C8 H8 127.5 . . ?
C7 C8 C9 104.9(4) . . ?
C9 C8 H8 127.5 . . ?
N7 C9 C8 108.4(4) . . ?
N7 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
C11 C10 H10 127.2 . . ?
C24 C10 H10 127.2 . . ?
C24 C10 C11 105.6(3) . . ?
N8 C11 C10 109.2(3) . . ?
N8 C11 H11 125.4 . . ?
C10 C11 H11 125.4 . . ?
N10 C12 H12 117.9 . . ?
N10 C12 C13 124.3(4) . . ?
C13 C12 H12 117.9 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C26 121.9(4) . . ?
C15 C14 C13 116.3(4) . . ?
C15 C14 C26 121.7(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.2 . . ?
N10 C16 C15 121.3(3) . . ?
N10 C16 C17 116.4(3) . . ?
C15 C16 C17 122.3(3) . . ?
N11 C17 C16 116.5(3) . . ?
N11 C17 C18 121.0(4) . . ?
C18 C17 C16 122.4(4) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 116.7(4) . . ?
C18 C19 C23 122.3(4) . . ?
C20 C19 C23 120.9(4) . . ?
C19 C20 H20 120.0 . . ?
C25 C20 C19 120.0(4) . . ?
C25 C20 H20 120.0 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 C10 108.7(4) . . ?
N9 C24 H24 125.6 . . ?
C10 C24 H24 125.6 . . ?
N11 C25 C20 122.8(4) . . ?
N11 C25 H25 118.6 . . ?
C20 C25 H25 118.6 . . ?
C14 C26 H26A 109.5 . . ?
C14 C26 H26B 109.5 . . ?
C14 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 B1 N9 106.0(3) . . ?
N5 B1 H1 111.8 . . ?
N7 B1 N5 108.4(3) . . ?
N7 B1 N9 106.7(3) . . ?
N7 B1 H1 111.8 . . ?
N9 B1 H1 111.8 . . ?
H2WA O2W H2WB 109.6 . . ?
N15 C21 C22 178.9(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA N15 0.87 1.94 2.790(5) 165.3 1_655 yes
O1W H1WB O5 0.87 1.96 2.784(4) 156.9 2_666 yes
O1W H1WB O6 0.87 2.64 3.364(4) 140.7 2_666 yes
O1W H1WB N13 0.87 2.65 3.493(4) 163.9 2_666 yes
C4 H4 O2W 0.93 2.54 3.404(5) 154.3 2_667 yes
C12 H12 O5 0.93 2.53 3.094(5) 119.3 . yes
C15 H15 O1 0.93 2.47 3.288(5) 146.6 2_676 yes
C22 H22B O6 0.96 2.49 3.310(6) 143.6 . yes
C22 H22C O2 0.96 2.52 3.181(5) 126.0 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 N12 O2 3.4(3) . . . . ?
Dy1 O1 N12 O3 -176.0(3) . . . . ?
Dy1 O2 N12 O1 -3.6(3) . . . . ?
Dy1 O2 N12 O3 175.8(3) . . . . ?
Dy1 O4 N13 O5 6.5(3) . . . . ?
Dy1 O4 N13 O6 -173.0(3) . . . . ?
Dy1 O5 N13 O4 -6.5(3) . . . . ?
Dy1 O5 N13 O6 173.0(3) . . . . ?
Dy1 N10 C12 C13 -172.4(3) . . . . ?
Dy1 N10 C16 C15 173.7(3) . . . . ?
Dy1 N10 C16 C17 -6.0(4) . . . . ?
Dy1 N11 C17 C16 8.9(4) . . . . ?
Dy1 N11 C17 C18 -171.8(3) . . . . ?
Dy1 N11 C25 C20 173.7(3) . . . . ?
Fe1 N4 N5 C6 177.7(2) . . . . ?
Fe1 N4 N5 B1 -0.5(4) . . . . ?
Fe1 N4 C4 C5 -176.9(3) . . . . ?
Fe1 N6 N7 C9 179.9(2) . . . . ?
Fe1 N6 N7 B1 -0.2(4) . . . . ?
Fe1 N6 C7 C8 180.0(3) . . . . ?
Fe1 N8 N9 C24 175.1(2) . . . . ?
Fe1 N8 N9 B1 -1.8(4) . . . . ?
Fe1 N8 C11 C10 -174.6(3) . . . . ?
N4 N5 C6 C5 -0.4(4) . . . . ?
N4 N5 B1 N7 -55.9(4) . . . . ?
N4 N5 B1 N9 58.4(4) . . . . ?
N4 C4 C5 C6 -0.2(5) . . . . ?
N5 N4 C4 C5 0.0(4) . . . . ?
N6 N7 C9 C8 -0.1(4) . . . . ?
N6 N7 B1 N5 56.2(4) . . . . ?
N6 N7 B1 N9 -57.7(4) . . . . ?
N6 C7 C8 C9 0.8(4) . . . . ?
N7 N6 C7 C8 -0.8(4) . . . . ?
N8 N9 C24 C10 0.8(4) . . . . ?
N8 N9 B1 N5 -56.7(4) . . . . ?
N8 N9 B1 N7 58.8(4) . . . . ?
N9 N8 C11 C10 0.2(4) . . . . ?
N10 C12 C13 C14 -0.4(6) . . . . ?
N10 C16 C17 N11 -1.6(5) . . . . ?
N10 C16 C17 C18 179.1(3) . . . . ?
N11 C17 C18 C19 -2.9(6) . . . . ?
C4 N4 N5 C6 0.3(4) . . . . ?
C4 N4 N5 B1 -177.9(3) . . . . ?
C4 C5 C6 N5 0.4(5) . . . . ?
C6 N5 B1 N7 126.4(4) . . . . ?
C6 N5 B1 N9 -119.3(4) . . . . ?
C7 N6 N7 C9 0.5(4) . . . . ?
C7 N6 N7 B1 -179.5(3) . . . . ?
C7 C8 C9 N7 -0.4(4) . . . . ?
C9 N7 B1 N5 -123.9(4) . . . . ?
C9 N7 B1 N9 122.2(4) . . . . ?
C11 N8 N9 C24 -0.6(4) . . . . ?
C11 N8 N9 B1 -177.5(3) . . . . ?
C11 C10 C24 N9 -0.7(5) . . . . ?
C12 N10 C16 C15 -0.5(5) . . . . ?
C12 N10 C16 C17 179.8(3) . . . . ?
C12 C13 C14 C15 -1.5(6) . . . . ?
C12 C13 C14 C26 176.3(4) . . . . ?
C13 C14 C15 C16 2.4(6) . . . . ?
C14 C15 C16 N10 -1.5(6) . . . . ?
C14 C15 C16 C17 178.2(3) . . . . ?
C15 C16 C17 N11 178.7(3) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C16 N10 C12 C13 1.5(6) . . . . ?
C16 C17 C18 C19 176.4(4) . . . . ?
C17 N11 C25 C20 -1.6(6) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C17 C18 C19 C23 179.6(4) . . . . ?
C18 C19 C20 C25 1.5(6) . . . . ?
C19 C20 C25 N11 -0.9(6) . . . . ?
C23 C19 C20 C25 -177.8(4) . . . . ?
C24 N9 B1 N5 127.3(4) . . . . ?
C24 N9 B1 N7 -117.3(4) . . . . ?
C24 C10 C11 N8 0.3(5) . . . . ?
C25 N11 C17 C16 -175.8(3) . . . . ?
C25 N11 C17 C18 3.5(5) . . . . ?
C26 C14 C15 C16 -175.4(4) . . . . ?
B1 N5 C6 C5 177.5(4) . . . . ?
B1 N7 C9 C8 -180.0(4) . . . . ?
B1 N9 C24 C10 177.2(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 1.283
_oxdiff_exptl_absorpt_empirical_full_min 0.824
####################################################################### 
# 
# 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_shi_4367_divi_autored
_database_code_depnum_ccdc_archive 'CCDC 2504403'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2024-01-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H48 B2 Er2 Fe2 N26 O14, 1.5(H2 O), 2(C2 H3 N)'
_chemical_formula_sum            'C52 H57 B2 Er2 Fe2 N28 O15.50'
_chemical_formula_weight         1790.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N8Fe1Er1
_chemical_oxdiff_usercomment     FeTbdmbpy
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6406(4)
_cell_length_b                   11.8371(4)
_cell_length_c                   13.5872(5)
_cell_angle_alpha                72.779(3)
_cell_angle_beta                 77.078(3)
_cell_angle_gamma                74.954(3)
_cell_volume                     1704.96(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5870
_cell_measurement_theta_min      1.6130
_shelx_estimated_absorpt_T_max   0.527
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             887
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12593
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.589
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -40.00   1.00    3.00    --  -15.52-178.00-120.00   26
  2  ω    -22.00  38.00   1.00    3.00    --  -15.52  57.00  90.00   60
  3  ω     -9.00  20.00   1.00    3.00    --  -15.52 -99.00-120.00   29
  4  ω      2.00  84.00   1.00    3.00    --   17.94  57.00-180.00   82
  5  ω      2.00  75.00   1.00    3.00    --   17.94  57.00 -30.00   73
  6  ω     20.00  82.00   1.00    3.00    --   17.94  57.00-120.00   62
  7  ω      4.00  65.00   1.00    3.00    --   17.94  57.00  60.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0155544000
_diffrn_orient_matrix_UB_12      -0.0221205000
_diffrn_orient_matrix_UB_13      0.0508605000
_diffrn_orient_matrix_UB_21      -0.0603986000
_diffrn_orient_matrix_UB_22      -0.0054485000
_diffrn_orient_matrix_UB_23      0.0211003000
_diffrn_orient_matrix_UB_31      0.0139514000
_diffrn_orient_matrix_UB_32      -0.0599505000
_diffrn_orient_matrix_UB_33      -0.0057091000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5394
_reflns_number_total             5952
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.039
_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)+(0.0211P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O2W(0.75) H2WA(0.75) H2WB(0.75)
3.a Riding coordinates:
 O2W(H2WA,H2WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Ternary CH refined with riding coordinates:
 B1(H1)
3.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C19(H19), C21(H21), C22(H22)
3.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_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
Er1 Er 0.45159(2) 0.62818(2) 0.19308(2) 0.01973(6) Uani 1 1 d . . . . .
Fe1 Fe 0.20807(4) 0.68010(4) 0.57591(4) 0.02081(12) Uani 1 1 d . . . . .
O1W O 0.6231(2) 0.5251(2) 0.09959(19) 0.0328(6) Uani 1 1 d . . . . .
H1WA H 0.679293 0.564848 0.082658 0.049 Uiso 1 1 d R U . . .
H1WB H 0.606705 0.525437 0.041215 0.049 Uiso 1 1 d R U . . .
O1 O 0.3684(2) 0.4457(2) 0.2583(2) 0.0367(7) Uani 1 1 d . . . . .
O2W O 0.6240(4) 0.7462(4) 0.5123(3) 0.0831(17) Uani 0.75 1 d . . P . .
H2WA H 0.654783 0.720825 0.568639 0.125 Uiso 0.75 1 d R U P . .
H2WB H 0.546863 0.771565 0.522369 0.125 Uiso 0.75 1 d R U P . .
O2 O 0.3922(2) 0.5180(2) 0.09072(19) 0.0325(6) Uani 1 1 d . . . . .
O3 O 0.2997(3) 0.3689(2) 0.1609(2) 0.0468(8) Uani 1 1 d . . . . .
O4 O 0.2450(2) 0.7045(2) 0.1670(2) 0.0404(7) Uani 1 1 d . . . . .
O5 O 0.3263(2) 0.8366(2) 0.1895(2) 0.0370(7) Uani 1 1 d . . . . .
O6 O 0.1457(3) 0.8911(3) 0.1519(3) 0.0691(10) Uani 1 1 d . . . . .
N1 N 0.3561(3) 0.6368(3) 0.3676(2) 0.0346(8) Uani 1 1 d . . . . .
N2 N 0.4042(3) 0.4972(3) 0.6928(2) 0.0291(7) Uani 1 1 d . . . . .
N3 N 0.3554(3) 0.8679(3) 0.5617(3) 0.0518(10) Uani 1 1 d . . . . .
N4 N 0.0879(2) 0.8005(2) 0.4957(2) 0.0234(7) Uani 1 1 d . . . . .
N5 N -0.0321(3) 0.8043(2) 0.5317(2) 0.0260(7) Uani 1 1 d . . . . .
N6 N 0.1129(2) 0.5567(2) 0.5967(2) 0.0249(7) Uani 1 1 d . . . . .
N7 N -0.0096(3) 0.5861(3) 0.6218(2) 0.0264(7) Uani 1 1 d . . . . .
N8 N 0.1081(2) 0.7204(2) 0.7059(2) 0.0251(7) Uani 1 1 d . . . . .
N9 N -0.0139(3) 0.7337(3) 0.7187(2) 0.0272(7) Uani 1 1 d . . . . .
N10 N 0.5846(2) 0.7652(2) 0.1684(2) 0.0249(7) Uani 1 1 d . . . . .
N11 N 0.4793(2) 0.7619(2) 0.0121(2) 0.0248(7) Uani 1 1 d . . . . .
N12 N 0.3514(3) 0.4408(3) 0.1710(3) 0.0304(8) Uani 1 1 d . . . . .
N13 N 0.2355(3) 0.8139(3) 0.1697(3) 0.0372(8) Uani 1 1 d . . . . .
N14 N -0.1507(4) 0.5693(4) 0.0958(4) 0.0756(14) Uani 1 1 d . . . . .
C1 C 0.3035(3) 0.6490(3) 0.4472(3) 0.0285(9) Uani 1 1 d . . . . .
C2 C 0.3306(3) 0.5641(3) 0.6493(3) 0.0230(8) Uani 1 1 d . . . . .
C3 C 0.3004(3) 0.7989(3) 0.5645(3) 0.0310(9) Uani 1 1 d . . . . .
C4 C 0.0961(4) 0.8868(3) 0.4069(3) 0.0315(9) Uani 1 1 d . . . . .
H4 H 0.167753 0.904083 0.365511 0.038 Uiso 1 1 calc R U . . .
C5 C -0.0183(4) 0.9467(3) 0.3855(3) 0.0387(10) Uani 1 1 d . . . . .
H5 H -0.037676 1.010217 0.328276 0.046 Uiso 1 1 calc R U . . .
C6 C -0.0968(4) 0.8932(3) 0.4660(3) 0.0342(10) Uani 1 1 d . . . . .
H6 H -0.180468 0.914584 0.473738 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1404(4) 0.4391(3) 0.5961(3) 0.0333(10) Uani 1 1 d . . . . .
H7 H 0.218015 0.395380 0.580559 0.040 Uiso 1 1 calc R U . . .
C8 C 0.0381(4) 0.3930(4) 0.6214(3) 0.0405(10) Uani 1 1 d . . . . .
H8 H 0.032904 0.314065 0.627381 0.049 Uiso 1 1 calc R U . . .
C9 C -0.0547(4) 0.4874(3) 0.6360(3) 0.0348(10) Uani 1 1 d . . . . .
H9 H -0.135937 0.484154 0.653050 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1318(3) 0.7476(3) 0.7862(3) 0.0312(9) Uani 1 1 d . . . . .
H10 H 0.208501 0.745155 0.797237 0.037 Uiso 1 1 calc R U . . .
C11 C 0.0259(4) 0.7801(3) 0.8510(3) 0.0411(11) Uani 1 1 d . . . . .
H11 H 0.017621 0.804038 0.911984 0.049 Uiso 1 1 calc R U . . .
C12 C -0.0636(4) 0.7695(3) 0.8067(3) 0.0357(10) Uani 1 1 d . . . . .
H12 H -0.145511 0.784497 0.833043 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6310(3) 0.7710(3) 0.2476(3) 0.0330(9) Uani 1 1 d . . . . .
H13 H 0.604801 0.726555 0.314062 0.040 Uiso 1 1 calc R U . . .
C14 C 0.7148(4) 0.8383(3) 0.2376(4) 0.0417(11) Uani 1 1 d . . . . .
H14 H 0.743391 0.839266 0.295949 0.050 Uiso 1 1 calc R U . . .
C15 C 0.7561(3) 0.9048(3) 0.1391(4) 0.0393(11) Uani 1 1 d . . . . .
C16 C 0.7071(3) 0.9016(3) 0.0558(3) 0.0331(9) Uani 1 1 d . . . . .
H16 H 0.732364 0.945674 -0.011202 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6207(3) 0.8333(3) 0.0716(3) 0.0243(8) Uani 1 1 d . . . . .
C18 C 0.5629(3) 0.8313(3) -0.0143(3) 0.0236(8) Uani 1 1 d . . . . .
C19 C 0.5911(3) 0.8976(3) -0.1160(3) 0.0300(9) Uani 1 1 d . . . . .
H19 H 0.647676 0.945640 -0.131274 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5362(3) 0.8936(3) -0.1958(3) 0.0316(9) Uani 1 1 d . . . . .
C21 C 0.4507(4) 0.8234(3) -0.1675(3) 0.0339(10) Uani 1 1 d . . . . .
H21 H 0.410514 0.818428 -0.217579 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4246(3) 0.7600(3) -0.0642(3) 0.0325(9) Uani 1 1 d . . . . .
H22 H 0.366049 0.713774 -0.047024 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8512(4) 0.9771(4) 0.1231(4) 0.0641(15) Uani 1 1 d . . . . .
H23A H 0.929084 0.923887 0.123623 0.096 Uiso 1 1 calc R U . . .
H23B H 0.835143 1.017067 0.178197 0.096 Uiso 1 1 calc R U . . .
H23C H 0.849971 1.036270 0.057172 0.096 Uiso 1 1 calc R U . . .
C24 C 0.5724(4) 0.9589(4) -0.3064(3) 0.0485(12) Uani 1 1 d . . . . .
H24A H 0.584169 1.036992 -0.308529 0.073 Uiso 1 1 calc R U . . .
H24B H 0.510236 0.968612 -0.346036 0.073 Uiso 1 1 calc R U . . .
H24C H 0.646110 0.913173 -0.335735 0.073 Uiso 1 1 calc R U . . .
C25 C 0.0615(4) 0.5886(5) 0.1009(4) 0.0734(16) Uani 1 1 d . . . . .
H25A H 0.106765 0.599445 0.031633 0.110 Uiso 1 1 calc R U . . .
H25B H 0.100169 0.515992 0.145528 0.110 Uiso 1 1 calc R U . . .
H25C H 0.057756 0.656561 0.127220 0.110 Uiso 1 1 calc R U . . .
C26 C -0.0590(4) 0.5794(4) 0.0984(4) 0.0507(12) Uani 1 1 d . . . . .
B1 B -0.0700(4) 0.7131(4) 0.6344(3) 0.0292(10) Uani 1 1 d . . . . .
H1 H -0.157775 0.723279 0.652646 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1W 2.368(2) . ?
Er1 O1 2.441(2) . ?
Er1 O2 2.466(2) . ?
Er1 O4 2.406(2) . ?
Er1 O5 2.512(2) . ?
Er1 N1 2.403(3) . ?
Er1 N2 2.435(3) 2_666 ?
Er1 N10 2.427(3) . ?
Er1 N11 2.503(3) . ?
Er1 N12 2.874(3) . ?
Er1 N13 2.887(3) . ?
Fe1 N4 1.975(3) . ?
Fe1 N6 1.974(3) . ?
Fe1 N8 1.998(3) . ?
Fe1 C1 1.931(4) . ?
Fe1 C2 1.929(4) . ?
Fe1 C3 1.934(4) . ?
O1W H1WA 0.8547 . ?
O1W H1WB 0.8549 . ?
O1 N12 1.265(4) . ?
O2W H2WA 0.8583 . ?
O2W H2WB 0.8624 . ?
O2 N12 1.287(4) . ?
O3 N12 1.216(4) . ?
O4 N13 1.282(4) . ?
O5 N13 1.256(4) . ?
O6 N13 1.213(4) . ?
N1 C1 1.147(4) . ?
N2 C2 1.144(4) . ?
N3 C3 1.149(5) . ?
N4 N5 1.367(4) . ?
N4 C4 1.333(4) . ?
N5 C6 1.343(4) . ?
N5 B1 1.545(5) . ?
N6 N7 1.366(4) . ?
N6 C7 1.346(4) . ?
N7 C9 1.349(4) . ?
N7 B1 1.528(5) . ?
N8 N9 1.365(4) . ?
N8 C10 1.325(4) . ?
N9 C12 1.345(4) . ?
N9 B1 1.542(5) . ?
N10 C13 1.333(4) . ?
N10 C17 1.363(4) . ?
N11 C18 1.355(4) . ?
N11 C22 1.340(4) . ?
N14 C26 1.114(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.371(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.372(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(6) . ?
C15 C16 1.390(5) . ?
C15 C23 1.510(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(5) . ?
C17 C18 1.480(5) . ?
C18 C19 1.386(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(5) . ?
C20 C21 1.378(5) . ?
C20 C24 1.494(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(5) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.443(6) . ?
B1 H1 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
O1W Er1 O1 90.72(9) . . ?
O1W Er1 O2 69.04(8) . . ?
O1W Er1 O4 133.33(9) . . ?
O1W Er1 O5 141.23(9) . . ?
O1W Er1 N1 141.79(9) . . ?
O1W Er1 N2 68.59(9) . 2_666 ?
O1W Er1 N10 81.89(9) . . ?
O1W Er1 N11 73.74(8) . . ?
O1W Er1 N12 80.55(9) . . ?
O1W Er1 N13 143.62(9) . . ?
O1 Er1 O2 52.31(8) . . ?
O1 Er1 O5 123.26(9) . . ?
O1 Er1 N11 129.72(9) . . ?
O1 Er1 N12 25.92(8) . . ?
O1 Er1 N13 101.35(9) . . ?
O2 Er1 O5 115.06(9) . . ?
O2 Er1 N11 77.66(9) . . ?
O2 Er1 N12 26.49(8) . . ?
O2 Er1 N13 91.45(9) . . ?
O4 Er1 O1 77.73(9) . . ?
O4 Er1 O2 68.27(9) . . ?
O4 Er1 O5 51.74(9) . . ?
O4 Er1 N2 148.63(10) . 2_666 ?
O4 Er1 N10 120.82(9) . . ?
O4 Er1 N11 79.59(9) . . ?
O4 Er1 N12 69.47(9) . . ?
O4 Er1 N13 26.05(9) . . ?
O5 Er1 N12 121.18(9) . . ?
O5 Er1 N13 25.72(9) . . ?
N1 Er1 O1 76.90(10) . . ?
N1 Er1 O2 123.65(10) . . ?
N1 Er1 O4 79.69(10) . . ?
N1 Er1 O5 70.90(9) . . ?
N1 Er1 N2 73.71(10) . 2_666 ?
N1 Er1 N10 97.33(11) . . ?
N1 Er1 N11 140.77(9) . . ?
N1 Er1 N12 99.52(10) . . ?
N1 Er1 N13 74.58(9) . . ?
N2 Er1 O1 80.28(9) 2_666 . ?
N2 Er1 O2 113.87(9) 2_666 . ?
N2 Er1 O5 129.86(10) 2_666 . ?
N2 Er1 N11 131.77(9) 2_666 . ?
N2 Er1 N12 98.62(9) 2_666 . ?
N2 Er1 N13 146.95(9) 2_666 . ?
N10 Er1 O1 159.72(9) . . ?
N10 Er1 O2 138.76(9) . . ?
N10 Er1 O5 71.25(9) . . ?
N10 Er1 N2 79.43(10) . 2_666 ?
N10 Er1 N11 66.22(10) . . ?
N10 Er1 N12 161.75(9) . . ?
N10 Er1 N13 95.66(10) . . ?
N11 Er1 O5 70.08(9) . . ?
N11 Er1 N12 103.83(9) . . ?
N11 Er1 N13 72.18(9) . . ?
N12 Er1 N13 95.52(10) . . ?
N4 Fe1 N8 88.53(11) . . ?
N6 Fe1 N4 89.26(12) . . ?
N6 Fe1 N8 87.68(12) . . ?
C1 Fe1 N4 89.57(13) . . ?
C1 Fe1 N6 94.10(14) . . ?
C1 Fe1 N8 177.38(13) . . ?
C1 Fe1 C3 88.77(16) . . ?
C2 Fe1 N4 177.61(13) . . ?
C2 Fe1 N6 92.11(13) . . ?
C2 Fe1 N8 93.48(13) . . ?
C2 Fe1 C1 88.38(14) . . ?
C2 Fe1 C3 86.11(15) . . ?
C3 Fe1 N4 92.63(14) . . ?
C3 Fe1 N6 176.59(14) . . ?
C3 Fe1 N8 89.52(14) . . ?
Er1 O1W H1WA 109.6 . . ?
Er1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.3 . . ?
N12 O1 Er1 96.5(2) . . ?
H2WA O2W H2WB 113.6 . . ?
N12 O2 Er1 94.7(2) . . ?
N13 O4 Er1 98.4(2) . . ?
N13 O5 Er1 94.1(2) . . ?
C1 N1 Er1 174.2(3) . . ?
C2 N2 Er1 171.0(3) . 2_666 ?
N5 N4 Fe1 119.6(2) . . ?
C4 N4 Fe1 133.6(3) . . ?
C4 N4 N5 106.8(3) . . ?
N4 N5 B1 118.7(3) . . ?
C6 N5 N4 109.4(3) . . ?
C6 N5 B1 131.9(3) . . ?
N7 N6 Fe1 119.2(2) . . ?
C7 N6 Fe1 134.5(3) . . ?
C7 N6 N7 106.2(3) . . ?
N6 N7 B1 119.5(3) . . ?
C9 N7 N6 108.8(3) . . ?
C9 N7 B1 131.7(3) . . ?
N9 N8 Fe1 118.7(2) . . ?
C10 N8 Fe1 134.1(3) . . ?
C10 N8 N9 107.0(3) . . ?
N8 N9 B1 119.2(3) . . ?
C12 N9 N8 108.8(3) . . ?
C12 N9 B1 132.0(3) . . ?
C13 N10 Er1 121.4(2) . . ?
C13 N10 C17 117.5(3) . . ?
C17 N10 Er1 121.0(2) . . ?
C18 N11 Er1 118.9(2) . . ?
C22 N11 Er1 123.5(2) . . ?
C22 N11 C18 117.3(3) . . ?
O1 N12 Er1 57.54(17) . . ?
O1 N12 O2 116.0(3) . . ?
O2 N12 Er1 58.77(16) . . ?
O3 N12 Er1 174.3(2) . . ?
O3 N12 O1 123.6(3) . . ?
O3 N12 O2 120.4(3) . . ?
O4 N13 Er1 55.51(16) . . ?
O5 N13 Er1 60.20(16) . . ?
O5 N13 O4 115.6(3) . . ?
O6 N13 Er1 174.8(3) . . ?
O6 N13 O4 122.1(4) . . ?
O6 N13 O5 122.2(4) . . ?
N1 C1 Fe1 175.9(3) . . ?
N2 C2 Fe1 178.6(3) . . ?
N3 C3 Fe1 177.4(4) . . ?
N4 C4 H4 125.1 . . ?
N4 C4 C5 109.8(3) . . ?
C5 C4 H4 125.1 . . ?
C4 C5 H5 127.1 . . ?
C6 C5 C4 105.8(3) . . ?
C6 C5 H5 127.1 . . ?
N5 C6 C5 108.1(3) . . ?
N5 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
N6 C7 H7 124.7 . . ?
N6 C7 C8 110.5(3) . . ?
C8 C7 H7 124.7 . . ?
C7 C8 H8 127.3 . . ?
C9 C8 C7 105.4(3) . . ?
C9 C8 H8 127.3 . . ?
N7 C9 C8 109.0(4) . . ?
N7 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
N8 C10 H10 124.9 . . ?
N8 C10 C11 110.2(4) . . ?
C11 C10 H10 124.9 . . ?
C10 C11 H11 127.3 . . ?
C12 C11 C10 105.4(4) . . ?
C12 C11 H11 127.3 . . ?
N9 C12 C11 108.7(4) . . ?
N9 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
N10 C13 H13 117.8 . . ?
N10 C13 C14 124.4(4) . . ?
C14 C13 H13 117.8 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(4) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 117.5(4) . . ?
C14 C15 C23 121.2(4) . . ?
C16 C15 C23 121.3(4) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
N10 C17 C16 120.9(3) . . ?
N10 C17 C18 116.8(3) . . ?
C16 C17 C18 122.3(3) . . ?
N11 C18 C17 116.3(3) . . ?
N11 C18 C19 121.5(4) . . ?
C19 C18 C17 122.3(3) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.3(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C24 121.1(4) . . ?
C21 C20 C19 116.5(3) . . ?
C21 C20 C24 122.4(4) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
N11 C22 C21 123.5(4) . . ?
N11 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
N14 C26 C25 178.1(6) . . ?
N5 B1 H1 112.0 . . ?
N7 B1 N5 107.7(3) . . ?
N7 B1 N9 106.8(3) . . ?
N7 B1 H1 112.0 . . ?
N9 B1 N5 106.1(3) . . ?
N9 B1 H1 112.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA N14 0.85 2.04 2.802(5) 147.7 1_655 yes
O1W H1WB O2 0.85 2.00 2.831(3) 162.8 2_665 yes
C7 H7 O2W 0.93 2.53 3.389(5) 153.9 2_666 yes
C19 H19 O5 0.93 2.54 3.333(4) 143.3 2_675 yes
C22 H22 O2 0.93 2.51 3.067(4) 119.0 . yes
C25 H25B O3 0.96 2.52 3.336(6) 142.3 . yes
C25 H25C O4 0.96 2.59 3.218(6) 123.1 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 N12 O2 6.5(3) . . . . ?
Er1 O1 N12 O3 -173.4(3) . . . . ?
Er1 O2 N12 O1 -6.4(3) . . . . ?
Er1 O2 N12 O3 173.5(3) . . . . ?
Er1 O4 N13 O5 -3.8(3) . . . . ?
Er1 O4 N13 O6 174.5(3) . . . . ?
Er1 O5 N13 O4 3.6(3) . . . . ?
Er1 O5 N13 O6 -174.7(3) . . . . ?
Er1 N10 C13 C14 174.0(3) . . . . ?
Er1 N10 C17 C16 -172.9(2) . . . . ?
Er1 N10 C17 C18 7.7(4) . . . . ?
Er1 N11 C18 C17 -7.5(4) . . . . ?
Er1 N11 C18 C19 173.3(2) . . . . ?
Er1 N11 C22 C21 -172.0(3) . . . . ?
Fe1 N4 N5 C6 179.4(2) . . . . ?
Fe1 N4 N5 B1 -0.3(4) . . . . ?
Fe1 N4 C4 C5 -179.8(3) . . . . ?
Fe1 N6 N7 C9 -177.7(2) . . . . ?
Fe1 N6 N7 B1 -0.7(4) . . . . ?
Fe1 N6 C7 C8 176.5(3) . . . . ?
Fe1 N8 N9 C12 -175.3(2) . . . . ?
Fe1 N8 N9 B1 2.0(4) . . . . ?
Fe1 N8 C10 C11 173.9(3) . . . . ?
N4 N5 C6 C5 0.9(4) . . . . ?
N4 N5 B1 N7 -56.0(4) . . . . ?
N4 N5 B1 N9 58.1(4) . . . . ?
N4 C4 C5 C6 0.3(4) . . . . ?
N5 N4 C4 C5 0.2(4) . . . . ?
N6 N7 C9 C8 0.7(4) . . . . ?
N6 N7 B1 N5 56.7(4) . . . . ?
N6 N7 B1 N9 -56.9(4) . . . . ?
N6 C7 C8 C9 1.1(5) . . . . ?
N7 N6 C7 C8 -0.7(4) . . . . ?
N8 N9 C12 C11 0.3(4) . . . . ?
N8 N9 B1 N5 -58.9(4) . . . . ?
N8 N9 B1 N7 55.8(4) . . . . ?
N8 C10 C11 C12 0.9(4) . . . . ?
N9 N8 C10 C11 -0.7(4) . . . . ?
N10 C13 C14 C15 -0.5(6) . . . . ?
N10 C17 C18 N11 0.1(4) . . . . ?
N10 C17 C18 C19 179.4(3) . . . . ?
N11 C18 C19 C20 -1.3(5) . . . . ?
C4 N4 N5 C6 -0.7(4) . . . . ?
C4 N4 N5 B1 179.6(3) . . . . ?
C4 C5 C6 N5 -0.7(4) . . . . ?
C6 N5 B1 N7 124.4(4) . . . . ?
C6 N5 B1 N9 -121.6(4) . . . . ?
C7 N6 N7 C9 0.0(4) . . . . ?
C7 N6 N7 B1 177.0(3) . . . . ?
C7 C8 C9 N7 -1.1(5) . . . . ?
C9 N7 B1 N5 -127.1(4) . . . . ?
C9 N7 B1 N9 119.3(4) . . . . ?
C10 N8 N9 C12 0.2(4) . . . . ?
C10 N8 N9 B1 177.6(3) . . . . ?
C10 C11 C12 N9 -0.7(4) . . . . ?
C12 N9 B1 N5 117.7(4) . . . . ?
C12 N9 B1 N7 -127.6(4) . . . . ?
C13 N10 C17 C16 3.0(5) . . . . ?
C13 N10 C17 C18 -176.5(3) . . . . ?
C13 C14 C15 C16 1.7(6) . . . . ?
C13 C14 C15 C23 -178.0(4) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C15 C16 C17 N10 -1.9(5) . . . . ?
C15 C16 C17 C18 177.5(3) . . . . ?
C16 C17 C18 N11 -179.3(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 N10 C13 C14 -1.8(5) . . . . ?
C17 C18 C19 C20 179.4(3) . . . . ?
C18 N11 C22 C21 1.0(5) . . . . ?
C18 C19 C20 C21 1.8(5) . . . . ?
C18 C19 C20 C24 -176.1(3) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 N11 -0.5(6) . . . . ?
C22 N11 C18 C17 179.2(3) . . . . ?
C22 N11 C18 C19 -0.1(5) . . . . ?
C23 C15 C16 C17 179.1(4) . . . . ?
C24 C20 C21 C22 177.0(3) . . . . ?
B1 N5 C6 C5 -179.5(4) . . . . ?
B1 N7 C9 C8 -175.9(4) . . . . ?
B1 N9 C12 C11 -176.6(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 1.367
_oxdiff_exptl_absorpt_empirical_full_min 0.791
####################################################################### 
# 
# 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_shi_4659_divi
_database_code_depnum_ccdc_archive 'CCDC 2504400'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2025-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H48 B2 Fe2 N26 O14 Tb2, 2(H2 O), 2(C2 H3 N)'
_chemical_formula_sum            'C52 H58 B2 Fe2 N28 O16 Tb2'
_chemical_formula_weight         1782.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N10O6B2Fe1Tb1
_chemical_oxdiff_usercomment     FeTbdmbpy
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Tb Tb -0.1723 4.1537 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6335(4)
_cell_length_b                   11.7416(5)
_cell_length_c                   13.4857(4)
_cell_angle_alpha                72.912(3)
_cell_angle_beta                 77.393(3)
_cell_angle_gamma                74.761(3)
_cell_volume                     1678.88(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    159.8(10)
_cell_measurement_theta_max      28.7070
_cell_measurement_theta_min      1.8310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15418
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.836
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.8(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  56.00   1.00   10.00    --  -15.29  24.00 107.00   90
  2  ω    -63.00 -38.00   1.00   10.00    --  -15.29 -24.00 -57.00   25
  3  ω     -7.00  20.00   1.00   10.00    --   17.79  24.00 107.00   27
  4  ω    -54.00  43.00   1.00   10.00    --   17.79 -24.00 -57.00   97
  5  ω    -29.00  -2.00   1.00   10.00    --  -15.29  77.00 120.00   27
  6  ω      2.00  36.00   1.00   10.00    --  -15.29  77.00 120.00   34
  7  ω     -8.00  39.00   1.00   10.00    --   17.79  77.00 -30.00   47
  8  ω     -8.00  39.00   1.00   10.00    --   17.79  77.00  90.00   47
  9  ω      8.00  39.00   1.00   10.00    --   17.79  77.00 -90.00   31
 10  ω     -4.00  39.00   1.00   10.00    --   17.79  77.00-120.00   43
 11  ω     -9.00  16.00   1.00   10.00    --   17.79  77.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0534327000
_diffrn_orient_matrix_UB_12      -0.0403270000
_diffrn_orient_matrix_UB_13      -0.0158607000
_diffrn_orient_matrix_UB_21      0.0335055000
_diffrn_orient_matrix_UB_22      0.0451716000
_diffrn_orient_matrix_UB_23      -0.0075831000
_diffrn_orient_matrix_UB_31      0.0105449000
_diffrn_orient_matrix_UB_32      -0.0227435000
_diffrn_orient_matrix_UB_33      0.0528321000
_diffrn_oxdiff_digest_hkl        
;
010d7d16e4e12b6f962ead0aa90ae5f64c5c99
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5240
_reflns_number_total             5893
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.029
_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)+(0.0234P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.85 with sigma of 0.02
 O2W-H2WA = O2W-H2WB
 0.85 with sigma of 0.02
 H2WA-H2WB
 1.34 with sigma of 0.04
 H1WA-H1WB
 1.34 with sigma of 0.04
 Tb1-H1WA \\sim Tb1-H1WB
 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C19(H19), C21(H21), C22(H22)
3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Tb1 Tb 0.45096(2) 0.62866(2) 0.69303(2) 0.01289(7) Uani 1 1 d D . . . .
Fe1 Fe 0.79779(5) 0.32081(5) 0.92214(4) 0.01350(13) Uani 1 1 d . . . . .
O1 O 0.3702(2) 0.4401(3) 0.75859(19) 0.0210(7) Uani 1 1 d . . . . .
O1W O 0.6242(2) 0.5235(3) 0.59897(19) 0.0202(7) Uani 1 1 d D . . . .
H1WA H 0.621(3) 0.515(4) 0.5399(19) 0.030 Uiso 1 1 d D U . . .
H1WB H 0.6916(18) 0.539(4) 0.595(3) 0.030 Uiso 1 1 d D U . . .
O2 O 0.3916(2) 0.5146(3) 0.59089(18) 0.0196(6) Uani 1 1 d . . . . .
O2W O 0.3763(3) 0.2513(4) 0.9895(3) 0.0605(12) Uani 1 1 d D . . . .
H2WA H 0.447(3) 0.209(5) 0.984(4) 0.091 Uiso 1 1 d D U . . .
H2WB H 0.374(5) 0.313(4) 0.938(3) 0.091 Uiso 1 1 d D U . . .
O4 O 0.2413(2) 0.7067(3) 0.6652(2) 0.0234(7) Uani 1 1 d . . . . .
O5 O 0.3237(2) 0.8381(3) 0.69133(19) 0.0212(7) Uani 1 1 d . . . . .
O6 O 0.1409(3) 0.8950(3) 0.6544(2) 0.0393(9) Uani 1 1 d . . . . .
O7 O 0.3014(3) 0.3628(3) 0.6600(2) 0.0277(7) Uani 1 1 d . . . . .
N1 N 0.5988(3) 0.5068(3) 0.8085(2) 0.0190(8) Uani 1 1 d . . . . .
N2 N 0.6506(3) 0.3668(3) 1.1292(2) 0.0221(8) Uani 1 1 d . . . . .
N3 N 0.6462(3) 0.1352(4) 0.9364(3) 0.0289(9) Uani 1 1 d . . . . .
N4 N 0.8972(3) 0.2792(3) 0.7920(2) 0.0136(7) Uani 1 1 d . . . . .
N5 N 1.0192(3) 0.2643(3) 0.7796(2) 0.0153(7) Uani 1 1 d . . . . .
N6 N 0.9179(3) 0.1985(3) 1.0028(2) 0.0161(8) Uani 1 1 d . . . . .
N7 N 1.0379(3) 0.1936(3) 0.9673(2) 0.0149(7) Uani 1 1 d . . . . .
N8 N 0.8927(3) 0.4444(3) 0.9013(2) 0.0147(7) Uani 1 1 d . . . . .
N9 N 1.0155(3) 0.4141(3) 0.8762(2) 0.0153(7) Uani 1 1 d . . . . .
N10 N 0.5852(3) 0.7703(3) 0.6649(2) 0.0161(8) Uani 1 1 d . . . . .
N11 N 0.4780(3) 0.7640(3) 0.5090(2) 0.0150(7) Uani 1 1 d . . . . .
N12 N 0.3519(3) 0.4354(3) 0.6709(2) 0.0188(8) Uani 1 1 d . . . . .
N13 N 0.2315(3) 0.8160(4) 0.6703(2) 0.0235(9) Uani 1 1 d . . . . .
N14 N 0.8486(4) 0.5698(4) 0.5961(3) 0.0444(11) Uani 1 1 d . . . . .
C1 C 0.6740(3) 0.4393(4) 0.8503(3) 0.0152(9) Uani 1 1 d . . . . .
C2 C 0.7028(3) 0.3538(4) 1.0502(3) 0.0172(9) Uani 1 1 d . . . . .
C3 C 0.7034(3) 0.2028(4) 0.9337(3) 0.0189(9) Uani 1 1 d . . . . .
C4 C 0.8722(4) 0.2535(4) 0.7106(3) 0.0187(9) Uani 1 1 d . . . . .
H4 H 0.793531 0.257531 0.698726 0.022 Uiso 1 1 calc R U . . .
C5 C 0.9786(4) 0.2199(4) 0.6452(3) 0.0241(10) Uani 1 1 d . . . . .
H5 H 0.986930 0.195693 0.582261 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0688(4) 0.2291(4) 0.6910(3) 0.0204(10) Uani 1 1 d . . . . .
H6 H 1.152447 0.213247 0.664460 0.024 Uiso 1 1 calc R U . . .
C7 C 0.9093(4) 0.1122(4) 1.0925(3) 0.0206(10) Uani 1 1 d . . . . .
H7 H 0.835705 0.095755 1.134513 0.025 Uiso 1 1 calc R U . . .
C8 C 1.0228(4) 0.0501(4) 1.1155(3) 0.0223(10) Uani 1 1 d . . . . .
H8 H 1.042317 -0.015697 1.174209 0.027 Uiso 1 1 calc R U . . .
C9 C 1.1014(4) 0.1044(4) 1.0347(3) 0.0201(9) Uani 1 1 d . . . . .
H9 H 1.186845 0.082194 1.027864 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8643(4) 0.5626(4) 0.9021(3) 0.0203(10) Uani 1 1 d . . . . .
H10 H 0.784854 0.607908 0.917301 0.024 Uiso 1 1 calc R U . . .
C11 C 0.9680(4) 0.6090(4) 0.8776(3) 0.0222(10) Uani 1 1 d . . . . .
H11 H 0.973835 0.689774 0.872504 0.027 Uiso 1 1 calc R U . . .
C12 C 1.0597(4) 0.5128(4) 0.8625(3) 0.0219(10) Uani 1 1 d . . . . .
H12 H 1.142703 0.515552 0.844799 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6322(4) 0.7761(4) 0.7447(3) 0.0220(10) Uani 1 1 d . . . . .
H13 H 0.605806 0.731105 0.813318 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7167(3) 0.8436(4) 0.7330(3) 0.0229(10) Uani 1 1 d . . . . .
H14 H 0.746636 0.845771 0.792486 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7579(4) 0.9086(4) 0.6334(3) 0.0220(10) Uani 1 1 d . . . . .
C16 C 0.7078(3) 0.9053(4) 0.5507(3) 0.0190(9) Uani 1 1 d . . . . .
H16 H 0.733011 0.949949 0.481668 0.023 Uiso 1 1 calc R U . . .
C17 C 0.6214(3) 0.8375(4) 0.5674(3) 0.0152(9) Uani 1 1 d . . . . .
C18 C 0.5608(3) 0.8350(4) 0.4813(3) 0.0154(9) Uani 1 1 d . . . . .
C19 C 0.5876(3) 0.9013(4) 0.3792(3) 0.0182(9) Uani 1 1 d . . . . .
H19 H 0.645285 0.950786 0.362971 0.022 Uiso 1 1 calc R U . . .
C20 C 0.5318(3) 0.8966(4) 0.3002(3) 0.0191(9) Uani 1 1 d . . . . .
C21 C 0.4461(4) 0.8255(4) 0.3288(3) 0.0212(10) Uani 1 1 d . . . . .
H21 H 0.404230 0.820291 0.277697 0.025 Uiso 1 1 calc R U . . .
C22 C 0.4219(3) 0.7618(4) 0.4328(3) 0.0185(9) Uani 1 1 d . . . . .
H22 H 0.362348 0.714128 0.451095 0.022 Uiso 1 1 calc R U . . .
C23 C 0.8527(4) 0.9811(5) 0.6169(4) 0.0373(12) Uani 1 1 d . . . . .
H23A H 0.931037 0.925291 0.625583 0.056 Uiso 1 1 calc R U . . .
H23B H 0.831689 1.030077 0.668369 0.056 Uiso 1 1 calc R U . . .
H23C H 0.857222 1.035004 0.545829 0.056 Uiso 1 1 calc R U . . .
C24 C 0.5659(4) 0.9623(4) 0.1878(3) 0.0277(11) Uani 1 1 d . . . . .
H24A H 0.592822 1.035591 0.185443 0.042 Uiso 1 1 calc R U . . .
H24B H 0.495845 0.985717 0.151264 0.042 Uiso 1 1 calc R U . . .
H24C H 0.631341 0.908447 0.153306 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9426(4) 0.5771(4) 0.5987(3) 0.0270(11) Uani 1 1 d . . . . .
C26 C 1.0642(4) 0.5851(5) 0.6005(3) 0.0389(13) Uani 1 1 d . . . . .
H26A H 1.108042 0.600427 0.528686 0.058 Uiso 1 1 calc R U . . .
H26B H 1.105435 0.508179 0.642843 0.058 Uiso 1 1 calc R U . . .
H26C H 1.061376 0.651945 0.631149 0.058 Uiso 1 1 calc R U . . .
B1 B 1.0753(4) 0.2845(4) 0.8646(3) 0.0191(11) Uani 1 1 d . . . . .
H1 H 1.164886 0.273120 0.846212 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.479(3) . ?
Tb1 O1W 2.386(3) . ?
Tb1 O2 2.480(3) . ?
Tb1 O4 2.440(3) . ?
Tb1 O5 2.512(3) . ?
Tb1 N1 2.449(3) . ?
Tb1 N2 2.439(3) 2_667 ?
Tb1 N10 2.467(3) . ?
Tb1 N11 2.528(3) . ?
Tb1 N12 2.914(4) . ?
Tb1 N13 2.906(4) . ?
Fe1 N4 1.994(3) . ?
Fe1 N6 1.972(3) . ?
Fe1 N8 1.968(3) . ?
Fe1 C1 1.927(4) . ?
Fe1 C2 1.921(4) . ?
Fe1 C3 1.935(5) . ?
O1 N12 1.265(4) . ?
O1W H1WA 0.841(17) . ?
O1W H1WB 0.836(17) . ?
O2 N12 1.289(4) . ?
O2W H2WA 0.847(19) . ?
O2W H2WB 0.843(19) . ?
O4 N13 1.280(5) . ?
O5 N13 1.273(4) . ?
O6 N13 1.219(4) . ?
O7 N12 1.211(4) . ?
N1 C1 1.140(4) . ?
N2 C2 1.137(5) . ?
N3 C3 1.152(5) . ?
N4 N5 1.362(4) . ?
N4 C4 1.327(5) . ?
N5 C6 1.339(5) . ?
N5 B1 1.537(5) . ?
N6 N7 1.365(4) . ?
N6 C7 1.334(4) . ?
N7 C9 1.340(5) . ?
N7 B1 1.536(5) . ?
N8 N9 1.369(4) . ?
N8 C10 1.342(5) . ?
N9 C12 1.337(5) . ?
N9 B1 1.536(6) . ?
N10 C13 1.335(5) . ?
N10 C17 1.360(4) . ?
N11 C18 1.358(5) . ?
N11 C22 1.341(4) . ?
N14 C25 1.128(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.383(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.388(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.375(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C15 C16 1.381(5) . ?
C15 C23 1.505(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(5) . ?
C17 C18 1.495(5) . ?
C18 C19 1.382(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(5) . ?
C20 C21 1.387(5) . ?
C20 C24 1.504(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.447(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
B1 H1 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 51.53(8) . . ?
O1 Tb1 O5 123.62(9) . . ?
O1 Tb1 N11 129.51(9) . . ?
O1 Tb1 N12 25.54(8) . . ?
O1 Tb1 N13 101.70(10) . . ?
O1W Tb1 O1 89.95(9) . . ?
O1W Tb1 O2 69.13(9) . . ?
O1W Tb1 O4 133.27(9) . . ?
O1W Tb1 O5 141.92(9) . . ?
O1W Tb1 N1 68.73(9) . . ?
O1W Tb1 N2 141.95(10) . 2_667 ?
O1W Tb1 N10 81.51(10) . . ?
O1W Tb1 N11 73.73(10) . . ?
O1W Tb1 N12 80.29(9) . . ?
O1W Tb1 N13 144.12(8) . . ?
O2 Tb1 O5 115.72(9) . . ?
O2 Tb1 N11 78.16(9) . . ?
O2 Tb1 N12 26.10(8) . . ?
O2 Tb1 N13 91.74(10) . . ?
O4 Tb1 O1 78.45(9) . . ?
O4 Tb1 O2 68.36(9) . . ?
O4 Tb1 O5 51.72(9) . . ?
O4 Tb1 N1 149.58(9) . . ?
O4 Tb1 N10 120.39(10) . . ?
O4 Tb1 N11 79.45(9) . . ?
O4 Tb1 N12 69.90(10) . . ?
O4 Tb1 N13 25.86(10) . . ?
O5 Tb1 N11 70.88(9) . . ?
O5 Tb1 N12 121.55(9) . . ?
O5 Tb1 N13 25.88(9) . . ?
N1 Tb1 O1 81.37(10) . . ?
N1 Tb1 O2 114.78(10) . . ?
N1 Tb1 O5 128.27(10) . . ?
N1 Tb1 N10 78.66(10) . . ?
N1 Tb1 N11 130.89(10) . . ?
N1 Tb1 N12 99.74(10) . . ?
N1 Tb1 N13 146.13(10) . . ?
N2 Tb1 O1 75.43(10) 2_667 . ?
N2 Tb1 O2 121.06(10) 2_667 . ?
N2 Tb1 O4 78.65(9) 2_667 . ?
N2 Tb1 O5 70.92(10) 2_667 . ?
N2 Tb1 N1 74.38(10) 2_667 . ?
N2 Tb1 N10 100.35(11) 2_667 . ?
N2 Tb1 N11 141.74(11) 2_667 . ?
N2 Tb1 N12 97.39(10) 2_667 . ?
N2 Tb1 N13 73.88(9) 2_667 . ?
N10 Tb1 O1 159.98(9) . . ?
N10 Tb1 O2 138.32(9) . . ?
N10 Tb1 O5 71.38(10) . . ?
N10 Tb1 N11 65.31(10) . . ?
N10 Tb1 N12 160.97(10) . . ?
N10 Tb1 N13 95.71(11) . . ?
N11 Tb1 N12 103.98(10) . . ?
N11 Tb1 N13 72.72(9) . . ?
N13 Tb1 N12 95.76(10) . . ?
N6 Fe1 N4 88.28(12) . . ?
N8 Fe1 N4 87.68(13) . . ?
N8 Fe1 N6 89.60(13) . . ?
C1 Fe1 N4 94.61(13) . . ?
C1 Fe1 N6 176.85(13) . . ?
C1 Fe1 N8 91.78(15) . . ?
C1 Fe1 C3 85.90(16) . . ?
C2 Fe1 N4 177.61(15) . . ?
C2 Fe1 N6 90.05(14) . . ?
C2 Fe1 N8 94.01(15) . . ?
C2 Fe1 C1 87.03(15) . . ?
C2 Fe1 C3 88.46(17) . . ?
C3 Fe1 N4 89.92(15) . . ?
C3 Fe1 N6 92.85(15) . . ?
C3 Fe1 N8 176.52(13) . . ?
N12 O1 Tb1 96.8(2) . . ?
Tb1 O1W H1WA 120(2) . . ?
Tb1 O1W H1WB 119(2) . . ?
H1WA O1W H1WB 107(3) . . ?
N12 O2 Tb1 96.1(2) . . ?
H2WA O2W H2WB 107(4) . . ?
N13 O4 Tb1 97.9(2) . . ?
N13 O5 Tb1 94.6(2) . . ?
C1 N1 Tb1 168.8(3) . . ?
C2 N2 Tb1 173.6(3) . 2_667 ?
N5 N4 Fe1 118.9(2) . . ?
C4 N4 Fe1 133.8(3) . . ?
C4 N4 N5 107.2(3) . . ?
N4 N5 B1 118.9(3) . . ?
C6 N5 N4 109.2(3) . . ?
C6 N5 B1 131.9(3) . . ?
N7 N6 Fe1 119.7(2) . . ?
C7 N6 Fe1 133.4(3) . . ?
C7 N6 N7 106.9(3) . . ?
N6 N7 B1 118.4(3) . . ?
C9 N7 N6 108.9(3) . . ?
C9 N7 B1 132.7(3) . . ?
N9 N8 Fe1 119.2(3) . . ?
C10 N8 Fe1 134.0(3) . . ?
C10 N8 N9 106.8(3) . . ?
N8 N9 B1 119.0(3) . . ?
C12 N9 N8 108.4(3) . . ?
C12 N9 B1 132.5(3) . . ?
C13 N10 Tb1 120.4(2) . . ?
C13 N10 C17 117.7(3) . . ?
C17 N10 Tb1 121.7(2) . . ?
C18 N11 Tb1 119.6(2) . . ?
C22 N11 Tb1 123.1(2) . . ?
C22 N11 C18 117.1(3) . . ?
O1 N12 Tb1 57.67(18) . . ?
O1 N12 O2 115.1(3) . . ?
O2 N12 Tb1 57.84(18) . . ?
O7 N12 Tb1 174.2(3) . . ?
O7 N12 O1 124.1(3) . . ?
O7 N12 O2 120.8(3) . . ?
O4 N13 Tb1 56.27(18) . . ?
O5 N13 Tb1 59.47(19) . . ?
O5 N13 O4 115.7(3) . . ?
O6 N13 Tb1 176.1(3) . . ?
O6 N13 O4 122.6(4) . . ?
O6 N13 O5 121.8(4) . . ?
N1 C1 Fe1 177.9(4) . . ?
N2 C2 Fe1 175.8(4) . . ?
N3 C3 Fe1 177.1(3) . . ?
N4 C4 H4 125.1 . . ?
N4 C4 C5 109.8(4) . . ?
C5 C4 H4 125.1 . . ?
C4 C5 H5 127.4 . . ?
C6 C5 C4 105.3(4) . . ?
C6 C5 H5 127.4 . . ?
N5 C6 C5 108.6(4) . . ?
N5 C6 H6 125.7 . . ?
C5 C6 H6 125.7 . . ?
N6 C7 H7 124.9 . . ?
N6 C7 C8 110.3(3) . . ?
C8 C7 H7 124.9 . . ?
C7 C8 H8 127.5 . . ?
C9 C8 C7 104.9(3) . . ?
C9 C8 H8 127.5 . . ?
N7 C9 C8 109.0(3) . . ?
N7 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
N8 C10 H10 125.0 . . ?
N8 C10 C11 110.1(4) . . ?
C11 C10 H10 125.0 . . ?
C10 C11 H11 127.7 . . ?
C12 C11 C10 104.7(4) . . ?
C12 C11 H11 127.7 . . ?
N9 C12 C11 110.0(4) . . ?
N9 C12 H12 125.0 . . ?
C11 C12 H12 125.0 . . ?
N10 C13 H13 118.2 . . ?
N10 C13 C14 123.5(4) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C23 120.9(4) . . ?
C16 C15 C14 117.6(4) . . ?
C16 C15 C23 121.5(4) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
N10 C17 C16 121.2(3) . . ?
N10 C17 C18 116.1(3) . . ?
C16 C17 C18 122.7(3) . . ?
N11 C18 C17 116.4(3) . . ?
N11 C18 C19 121.8(3) . . ?
C19 C18 C17 121.8(3) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 117.0(3) . . ?
C19 C20 C24 121.4(4) . . ?
C21 C20 C24 121.5(4) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
N11 C22 C21 123.6(4) . . ?
N11 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N14 C25 C26 178.9(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 B1 H1 111.7 . . ?
N7 B1 N5 106.4(3) . . ?
N7 B1 H1 111.7 . . ?
N9 B1 N5 106.6(3) . . ?
N9 B1 N7 108.3(3) . . ?
N9 B1 H1 111.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WB N14 0.836(17) 1.958(18) 2.793(5) 176(4) . yes
O2W H2WA N3 0.847(19) 2.27(2) 3.094(5) 166(5) . yes
O2W H2WB O1 0.843(19) 2.44(3) 3.251(4) 161(6) . yes
C10 H10 O2W 0.95 2.53 3.409(6) 154.3 2_667 yes
C13 H13 N1 0.95 2.68 3.129(5) 109.8 . yes
C19 H19 O5 0.95 2.47 3.295(5) 145.2 2_676 yes
C22 H22 O2 0.95 2.53 3.109(5) 119.1 . yes
C26 H26B O7 0.98 2.47 3.320(6) 144.4 1_655 yes
C26 H26C O4 0.98 2.51 3.180(5) 125.3 1_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 N12 O2 6.9(3) . . . . ?
Tb1 O1 N12 O7 -173.3(3) . . . . ?
Tb1 O2 N12 O1 -6.8(3) . . . . ?
Tb1 O2 N12 O7 173.3(3) . . . . ?
Tb1 O4 N13 O5 -3.2(3) . . . . ?
Tb1 O4 N13 O6 175.5(3) . . . . ?
Tb1 O5 N13 O4 3.1(3) . . . . ?
Tb1 O5 N13 O6 -175.7(3) . . . . ?
Tb1 N10 C13 C14 173.3(3) . . . . ?
Tb1 N10 C17 C16 -172.1(3) . . . . ?
Tb1 N10 C17 C18 8.9(4) . . . . ?
Tb1 N11 C18 C17 -6.6(4) . . . . ?
Tb1 N11 C18 C19 173.5(3) . . . . ?
Tb1 N11 C22 C21 -172.5(3) . . . . ?
Fe1 N4 N5 C6 176.0(2) . . . . ?
Fe1 N4 N5 B1 -2.0(4) . . . . ?
Fe1 N4 C4 C5 -174.6(3) . . . . ?
Fe1 N6 N7 C9 179.8(3) . . . . ?
Fe1 N6 N7 B1 -0.1(4) . . . . ?
Fe1 N6 C7 C8 -179.7(3) . . . . ?
Fe1 N8 N9 C12 177.9(2) . . . . ?
Fe1 N8 N9 B1 0.3(4) . . . . ?
Fe1 N8 C10 C11 -177.2(2) . . . . ?
N4 N5 C6 C5 -0.4(4) . . . . ?
N4 N5 B1 N7 59.2(4) . . . . ?
N4 N5 B1 N9 -56.2(4) . . . . ?
N4 C4 C5 C6 -1.2(5) . . . . ?
N5 N4 C4 C5 0.9(4) . . . . ?
N6 N7 C9 C8 -0.2(5) . . . . ?
N6 N7 B1 N5 -58.0(4) . . . . ?
N6 N7 B1 N9 56.3(4) . . . . ?
N6 C7 C8 C9 0.5(5) . . . . ?
N7 N6 C7 C8 -0.6(5) . . . . ?
N8 N9 C12 C11 -0.3(4) . . . . ?
N8 N9 B1 N5 57.6(4) . . . . ?
N8 N9 B1 N7 -56.5(4) . . . . ?
N8 C10 C11 C12 -0.2(4) . . . . ?
N9 N8 C10 C11 0.1(4) . . . . ?
N10 C13 C14 C15 -0.9(7) . . . . ?
N10 C17 C18 N11 -1.3(5) . . . . ?
N10 C17 C18 C19 178.7(4) . . . . ?
N11 C18 C19 C20 -0.8(6) . . . . ?
C4 N4 N5 C6 -0.3(4) . . . . ?
C4 N4 N5 B1 -178.3(3) . . . . ?
C4 C5 C6 N5 0.9(5) . . . . ?
C6 N5 B1 N7 -118.3(4) . . . . ?
C6 N5 B1 N9 126.3(4) . . . . ?
C7 N6 N7 C9 0.5(4) . . . . ?
C7 N6 N7 B1 -179.5(3) . . . . ?
C7 C8 C9 N7 -0.2(5) . . . . ?
C9 N7 B1 N5 122.1(4) . . . . ?
C9 N7 B1 N9 -123.6(4) . . . . ?
C10 N8 N9 C12 0.1(4) . . . . ?
C10 N8 N9 B1 -177.5(3) . . . . ?
C10 C11 C12 N9 0.3(4) . . . . ?
C12 N9 B1 N5 -119.3(4) . . . . ?
C12 N9 B1 N7 126.5(4) . . . . ?
C13 N10 C17 C16 2.9(6) . . . . ?
C13 N10 C17 C18 -176.2(3) . . . . ?
C13 C14 C15 C16 2.3(6) . . . . ?
C13 C14 C15 C23 -178.4(4) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C15 C16 C17 N10 -1.5(6) . . . . ?
C15 C16 C17 C18 177.5(4) . . . . ?
C16 C17 C18 N11 179.7(4) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C17 N10 C13 C14 -1.7(6) . . . . ?
C17 C18 C19 C20 179.2(4) . . . . ?
C18 N11 C22 C21 1.4(6) . . . . ?
C18 C19 C20 C21 1.7(6) . . . . ?
C18 C19 C20 C24 -176.2(4) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C21 C22 N11 -0.6(6) . . . . ?
C22 N11 C18 C17 179.2(3) . . . . ?
C22 N11 C18 C19 -0.7(5) . . . . ?
C23 C15 C16 C17 179.6(4) . . . . ?
C24 C20 C21 C22 176.9(4) . . . . ?
B1 N5 C6 C5 177.2(4) . . . . ?
B1 N7 C9 C8 179.7(4) . . . . ?
B1 N9 C12 C11 176.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.857
####################################################################### 
# 
# 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_shi-4368_divi
_database_code_depnum_ccdc_archive 'CCDC 2504402'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2024-01-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H48 B2 Fe2 Ho2 N26 O14, 1.5(H2 O), 2(C2 H3 N)'
_chemical_formula_sum            'C52 H57 B2 Fe2 Ho2 N28 O15.50'
_chemical_formula_weight         1785.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N8Fe1Ho1
_chemical_oxdiff_usercomment     FeHodmbpy
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6557(3)
_cell_length_b                   11.8334(3)
_cell_length_c                   13.6036(6)
_cell_angle_alpha                72.838(3)
_cell_angle_beta                 77.133(3)
_cell_angle_gamma                74.905(3)
_cell_volume                     1709.13(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5280
_cell_measurement_theta_min      1.8300
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    2.790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             885
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12538
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.587
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  22.00   1.00   10.00    --  -15.29 -99.00 -30.00   46
  2  ω    -24.00  21.00   1.00   10.00    --  -15.29 -99.00-150.00   45
  3  ω    -87.00 -38.00   1.00   10.00    --  -15.29-178.00-150.00   49
  4  ω    -50.00 -20.00   1.00   10.00    --   17.79   0.00 -30.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0623940000
_diffrn_orient_matrix_UB_12      0.0044134000
_diffrn_orient_matrix_UB_13      0.0024623000
_diffrn_orient_matrix_UB_21      0.0064717000
_diffrn_orient_matrix_UB_22      0.0209046000
_diffrn_orient_matrix_UB_23      -0.0550486000
_diffrn_orient_matrix_UB_31      0.0118390000
_diffrn_orient_matrix_UB_32      -0.0604773000
_diffrn_orient_matrix_UB_33      -0.0040781000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5028
_reflns_number_total             6000
_reflns_odcompleteness_completeness 56.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.016
_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)+(0.0133P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O2W(0.75) H2WA(0.75) H2WB(0.75)
3.a Riding coordinates:
 O2W(H2WA,H2WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Ternary CH refined with riding coordinates:
 B1(H1)
3.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C19(H19), C21(H21), C22(H22)
3.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ho1 Ho 0.54884(2) 0.37190(2) 0.80690(2) 0.02166(8) Uani 1 1 d . . . . .
Fe1 Fe 0.79247(6) 0.32001(5) 0.42404(6) 0.02289(18) Uani 1 1 d . . . . .
O1W O 0.3768(3) 0.4765(3) 0.9007(3) 0.0343(9) Uani 1 1 d . . . . .
H1WA H 0.312277 0.445740 0.909056 0.052 Uiso 1 1 d R U . . .
H1WB H 0.387111 0.464895 0.965982 0.052 Uiso 1 1 d R U . . .
O1 O 0.6317(3) 0.5554(3) 0.7412(3) 0.0394(10) Uani 1 1 d . . . . .
O2W O 0.6249(5) 0.7451(5) 0.5118(5) 0.094(2) Uani 0.75 1 d . . P . .
H2WA H 0.635419 0.719777 0.577128 0.141 Uiso 0.75 1 d R U P . .
H2WB H 0.549720 0.779387 0.511878 0.141 Uiso 0.75 1 d R U P . .
O2 O 0.6077(3) 0.4819(3) 0.9099(3) 0.0349(9) Uani 1 1 d . . . . .
O3 O 0.7012(3) 0.6316(3) 0.8392(3) 0.0507(12) Uani 1 1 d . . . . .
O4 O 0.7560(3) 0.2950(3) 0.8332(3) 0.0406(10) Uani 1 1 d . . . . .
O5 O 0.6749(3) 0.1631(3) 0.8108(3) 0.0378(10) Uani 1 1 d . . . . .
O6 O 0.8553(4) 0.1080(3) 0.8478(4) 0.0696(15) Uani 1 1 d . . . . .
N1 N 0.6454(4) 0.3625(4) 0.6326(4) 0.0361(12) Uani 1 1 d . . . . .
N2 N 0.5958(4) 0.5032(3) 0.3069(4) 0.0319(11) Uani 1 1 d . . . . .
N3 N 0.6455(4) 0.1328(4) 0.4381(4) 0.0551(16) Uani 1 1 d . . . . .
N4 N 0.9126(3) 0.1998(3) 0.5038(3) 0.0256(10) Uani 1 1 d . . . . .
N5 N 1.0328(4) 0.1961(3) 0.4676(3) 0.0277(11) Uani 1 1 d . . . . .
N6 N 0.8876(4) 0.4435(3) 0.4032(3) 0.0267(10) Uani 1 1 d . . . . .
N7 N 1.0095(4) 0.4147(3) 0.3774(3) 0.0274(10) Uani 1 1 d . . . . .
N8 N 0.8921(4) 0.2794(3) 0.2944(3) 0.0245(10) Uani 1 1 d . . . . .
N9 N 1.0132(4) 0.2664(3) 0.2811(4) 0.0289(11) Uani 1 1 d . . . . .
N10 N 0.4156(4) 0.2327(3) 0.8329(4) 0.0285(11) Uani 1 1 d . . . . .
N11 N 0.5210(3) 0.2381(3) 0.9886(3) 0.0264(11) Uani 1 1 d . . . . .
N12 N 0.6497(4) 0.5586(3) 0.8294(4) 0.0308(11) Uani 1 1 d . . . . .
N13 N 0.7658(4) 0.1855(4) 0.8311(4) 0.0405(13) Uani 1 1 d . . . . .
N14 N -0.1505(5) 0.5690(5) 0.0953(6) 0.083(2) Uani 1 1 d . . . . .
C1 C 0.6976(5) 0.3512(4) 0.5523(4) 0.0291(13) Uani 1 1 d . . . . .
C2 C 0.6694(5) 0.4362(4) 0.3511(4) 0.0255(12) Uani 1 1 d . . . . .
C3 C 0.7007(5) 0.2011(4) 0.4356(4) 0.0336(14) Uani 1 1 d . . . . .
C4 C 0.9055(5) 0.1126(4) 0.5932(4) 0.0341(14) Uani 1 1 d . . . . .
H4 H 0.833373 0.096321 0.634061 0.041 Uiso 1 1 calc R U . . .
C5 C 1.0165(5) 0.0507(4) 0.6172(5) 0.0422(16) Uani 1 1 d . . . . .
H5 H 1.034943 -0.013097 0.674345 0.051 Uiso 1 1 calc R U . . .
C6 C 1.0962(5) 0.1068(4) 0.5343(5) 0.0383(15) Uani 1 1 d . . . . .
H6 H 1.179672 0.085446 0.526890 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8603(5) 0.5602(4) 0.4039(4) 0.0365(15) Uani 1 1 d . . . . .
H7 H 0.782609 0.604116 0.418624 0.044 Uiso 1 1 calc R U . . .
C8 C 0.9622(5) 0.6064(5) 0.3798(5) 0.0406(16) Uani 1 1 d . . . . .
H8 H 0.967178 0.684980 0.375466 0.049 Uiso 1 1 calc R U . . .
C9 C 1.0558(5) 0.5115(5) 0.3634(4) 0.0375(15) Uani 1 1 d . . . . .
H9 H 1.137014 0.514387 0.345627 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8679(5) 0.2526(4) 0.2139(4) 0.0349(14) Uani 1 1 d . . . . .
H10 H 0.791116 0.255456 0.202859 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9735(5) 0.2198(4) 0.1489(5) 0.0419(15) Uani 1 1 d . . . . .
H11 H 0.981549 0.195368 0.088286 0.050 Uiso 1 1 calc R U . . .
C12 C 1.0635(5) 0.2308(4) 0.1927(5) 0.0405(15) Uani 1 1 d . . . . .
H12 H 1.145254 0.216321 0.166242 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3692(5) 0.2290(4) 0.7528(5) 0.0341(14) Uani 1 1 d . . . . .
H13 H 0.394847 0.274497 0.686803 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2848(5) 0.1608(4) 0.7631(5) 0.0445(17) Uani 1 1 d . . . . .
H14 H 0.256503 0.158904 0.704912 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2435(5) 0.0957(4) 0.8612(5) 0.0420(17) Uani 1 1 d . . . . .
C16 C 0.2925(5) 0.0973(4) 0.9444(5) 0.0349(14) Uani 1 1 d . . . . .
H16 H 0.267728 0.052587 1.011013 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3792(4) 0.1657(4) 0.9287(4) 0.0259(12) Uani 1 1 d . . . . .
C18 C 0.4370(4) 0.1686(4) 1.0141(4) 0.0256(12) Uani 1 1 d . . . . .
C19 C 0.4095(5) 0.1022(4) 1.1168(4) 0.0323(14) Uani 1 1 d . . . . .
H19 H 0.353184 0.053880 1.132392 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4641(5) 0.1067(4) 1.1958(5) 0.0335(14) Uani 1 1 d . . . . .
C21 C 0.5494(5) 0.1768(4) 1.1682(4) 0.0355(14) Uani 1 1 d . . . . .
H21 H 0.589601 0.181998 1.218082 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5745(5) 0.2393(4) 1.0652(4) 0.0339(14) Uani 1 1 d . . . . .
H22 H 0.632944 0.285436 1.048151 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1496(5) 0.0222(5) 0.8758(6) 0.068(2) Uani 1 1 d . . . . .
H23A H 0.073310 0.075635 0.865505 0.103 Uiso 1 1 calc R U . . .
H23B H 0.143221 -0.029728 0.945082 0.103 Uiso 1 1 calc R U . . .
H23C H 0.172857 -0.026045 0.826116 0.103 Uiso 1 1 calc R U . . .
C24 C 0.4275(5) 0.0419(5) 1.3065(5) 0.0534(18) Uani 1 1 d . . . . .
H24A H 0.406481 -0.032002 1.308281 0.080 Uiso 1 1 calc R U . . .
H24B H 0.359327 0.092288 1.337896 0.080 Uiso 1 1 calc R U . . .
H24C H 0.493161 0.023868 1.344306 0.080 Uiso 1 1 calc R U . . .
C25 C -0.0601(6) 0.5793(5) 0.0989(6) 0.0535(18) Uani 1 1 d . . . . .
C26 C 0.0600(6) 0.5898(6) 0.1029(6) 0.081(2) Uani 1 1 d . . . . .
H26A H 0.107189 0.596937 0.034660 0.122 Uiso 1 1 calc R U . . .
H26B H 0.097190 0.519195 0.150383 0.122 Uiso 1 1 calc R U . . .
H26C H 0.054991 0.660279 0.126173 0.122 Uiso 1 1 calc R U . . .
B1 B 1.0698(5) 0.2859(5) 0.3657(5) 0.0299(15) Uani 1 1 d . . . . .
H1 H 1.157422 0.275361 0.347195 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1W 2.384(3) . ?
Ho1 O1 2.451(3) . ?
Ho1 O2 2.469(3) . ?
Ho1 O4 2.416(3) . ?
Ho1 O5 2.516(3) . ?
Ho1 N1 2.409(5) . ?
Ho1 N2 2.437(4) 2_666 ?
Ho1 N10 2.448(4) . ?
Ho1 N11 2.514(4) . ?
Ho1 N12 2.875(4) . ?
Ho1 N13 2.899(5) . ?
Fe1 N4 1.972(4) . ?
Fe1 N6 1.976(4) . ?
Fe1 N8 1.996(4) . ?
Fe1 C1 1.927(6) . ?
Fe1 C2 1.933(5) . ?
Fe1 C3 1.931(5) . ?
O1W H1WA 0.8897 . ?
O1W H1WB 0.8877 . ?
O1 N12 1.276(5) . ?
O2W H2WA 0.8756 . ?
O2W H2WB 0.8648 . ?
O2 N12 1.291(5) . ?
O3 N12 1.224(5) . ?
O4 N13 1.279(5) . ?
O5 N13 1.260(5) . ?
O6 N13 1.211(5) . ?
N1 C1 1.153(6) . ?
N2 C2 1.149(6) . ?
N3 C3 1.146(6) . ?
N4 N5 1.372(5) . ?
N4 C4 1.346(6) . ?
N5 C6 1.345(6) . ?
N5 B1 1.530(7) . ?
N6 N7 1.361(5) . ?
N6 C7 1.337(5) . ?
N7 C9 1.337(5) . ?
N7 B1 1.543(6) . ?
N8 N9 1.355(5) . ?
N8 C10 1.331(6) . ?
N9 C12 1.351(7) . ?
N9 B1 1.544(7) . ?
N10 C13 1.335(6) . ?
N10 C17 1.351(6) . ?
N11 C18 1.362(5) . ?
N11 C22 1.333(6) . ?
N14 C25 1.105(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.410(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.370(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.385(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.388(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(8) . ?
C15 C16 1.383(8) . ?
C15 C23 1.513(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(6) . ?
C17 C18 1.480(7) . ?
C18 C19 1.398(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(7) . ?
C20 C21 1.378(7) . ?
C20 C24 1.497(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(7) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.451(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
B1 H1 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
O1W Ho1 O1 90.47(12) . . ?
O1W Ho1 O2 68.71(12) . . ?
O1W Ho1 O4 133.23(13) . . ?
O1W Ho1 O5 141.43(11) . . ?
O1W Ho1 N1 142.07(13) . . ?
O1W Ho1 N2 68.57(13) . 2_666 ?
O1W Ho1 N10 82.17(12) . . ?
O1W Ho1 N11 73.74(12) . . ?
O1W Ho1 N12 80.46(11) . . ?
O1W Ho1 N13 143.47(13) . . ?
O1 Ho1 O2 52.66(12) . . ?
O1 Ho1 O5 123.22(12) . . ?
O1 Ho1 N11 129.79(13) . . ?
O1 Ho1 N12 26.21(12) . . ?
O1 Ho1 N13 101.42(13) . . ?
O2 Ho1 O5 114.88(12) . . ?
O2 Ho1 N11 77.37(12) . . ?
O2 Ho1 N12 26.60(12) . . ?
O2 Ho1 N13 91.29(13) . . ?
O4 Ho1 O1 77.93(12) . . ?
O4 Ho1 O2 68.38(12) . . ?
O4 Ho1 O5 51.51(11) . . ?
O4 Ho1 N2 148.82(14) . 2_666 ?
O4 Ho1 N10 120.42(12) . . ?
O4 Ho1 N11 79.60(13) . . ?
O4 Ho1 N12 69.29(11) . . ?
O4 Ho1 N13 25.87(11) . . ?
O5 Ho1 N12 120.78(12) . . ?
O5 Ho1 N13 25.69(11) . . ?
N1 Ho1 O1 76.78(14) . . ?
N1 Ho1 O2 123.70(13) . . ?
N1 Ho1 O4 79.37(14) . . ?
N1 Ho1 O5 70.73(13) . . ?
N1 Ho1 N2 74.08(14) . 2_666 ?
N1 Ho1 N10 97.71(15) . . ?
N1 Ho1 N11 140.70(13) . . ?
N1 Ho1 N12 99.43(14) . . ?
N1 Ho1 N13 74.46(14) . . ?
N2 Ho1 O1 80.32(13) 2_666 . ?
N2 Ho1 O2 114.07(12) 2_666 . ?
N2 Ho1 O5 129.91(13) 2_666 . ?
N2 Ho1 N10 79.66(13) 2_666 . ?
N2 Ho1 N11 131.57(13) 2_666 . ?
N2 Ho1 N12 99.06(13) 2_666 . ?
N2 Ho1 N13 147.15(15) 2_666 . ?
N10 Ho1 O1 159.98(13) . . ?
N10 Ho1 O2 138.26(13) . . ?
N10 Ho1 O5 71.15(12) . . ?
N10 Ho1 N11 65.86(14) . . ?
N10 Ho1 N12 161.74(13) . . ?
N10 Ho1 N13 95.44(13) . . ?
N11 Ho1 O5 70.16(12) . . ?
N11 Ho1 N12 103.60(13) . . ?
N11 Ho1 N13 72.14(13) . . ?
N12 Ho1 N13 95.15(13) . . ?
N4 Fe1 N6 89.20(16) . . ?
N4 Fe1 N8 88.41(17) . . ?
N6 Fe1 N8 87.67(17) . . ?
C1 Fe1 N4 89.61(19) . . ?
C1 Fe1 N6 94.1(2) . . ?
C1 Fe1 N8 177.31(17) . . ?
C1 Fe1 C2 88.2(2) . . ?
C1 Fe1 C3 88.8(2) . . ?
C2 Fe1 N4 177.5(2) . . ?
C2 Fe1 N6 92.24(18) . . ?
C2 Fe1 N8 93.71(19) . . ?
C3 Fe1 N4 92.50(19) . . ?
C3 Fe1 N6 176.7(2) . . ?
C3 Fe1 N8 89.5(2) . . ?
C3 Fe1 C2 86.2(2) . . ?
Ho1 O1W H1WA 111.9 . . ?
Ho1 O1W H1WB 110.6 . . ?
H1WA O1W H1WB 102.4 . . ?
N12 O1 Ho1 95.8(3) . . ?
H2WA O2W H2WB 106.4 . . ?
N12 O2 Ho1 94.5(3) . . ?
N13 O4 Ho1 98.7(3) . . ?
N13 O5 Ho1 94.4(3) . . ?
C1 N1 Ho1 175.1(4) . . ?
C2 N2 Ho1 171.3(4) . 2_666 ?
N5 N4 Fe1 119.5(3) . . ?
C4 N4 Fe1 134.1(4) . . ?
C4 N4 N5 106.4(4) . . ?
N4 N5 B1 118.6(4) . . ?
C6 N5 N4 108.5(4) . . ?
C6 N5 B1 132.9(5) . . ?
N7 N6 Fe1 119.4(3) . . ?
C7 N6 Fe1 134.5(4) . . ?
C7 N6 N7 106.0(4) . . ?
N6 N7 B1 118.9(4) . . ?
C9 N7 N6 109.9(4) . . ?
C9 N7 B1 131.2(4) . . ?
N9 N8 Fe1 119.1(3) . . ?
C10 N8 Fe1 133.9(4) . . ?
C10 N8 N9 106.8(4) . . ?
N8 N9 B1 119.0(4) . . ?
C12 N9 N8 109.4(5) . . ?
C12 N9 B1 131.5(5) . . ?
C13 N10 Ho1 120.0(3) . . ?
C13 N10 C17 118.3(4) . . ?
C17 N10 Ho1 121.5(3) . . ?
C18 N11 Ho1 118.3(3) . . ?
C22 N11 Ho1 124.2(3) . . ?
C22 N11 C18 117.1(5) . . ?
O1 N12 Ho1 58.0(2) . . ?
O1 N12 O2 116.4(4) . . ?
O2 N12 Ho1 58.9(2) . . ?
O3 N12 Ho1 174.9(3) . . ?
O3 N12 O1 122.8(5) . . ?
O3 N12 O2 120.8(5) . . ?
O4 N13 Ho1 55.5(2) . . ?
O5 N13 Ho1 59.9(2) . . ?
O5 N13 O4 115.3(4) . . ?
O6 N13 Ho1 175.8(4) . . ?
O6 N13 O4 122.9(5) . . ?
O6 N13 O5 121.9(5) . . ?
N1 C1 Fe1 175.3(5) . . ?
N2 C2 Fe1 178.5(5) . . ?
N3 C3 Fe1 177.0(5) . . ?
N4 C4 H4 123.9 . . ?
N4 C4 C5 112.2(5) . . ?
C5 C4 H4 123.9 . . ?
C4 C5 H5 128.3 . . ?
C4 C5 C6 103.3(5) . . ?
C6 C5 H5 128.3 . . ?
N5 C6 C5 109.6(5) . . ?
N5 C6 H6 125.2 . . ?
C5 C6 H6 125.2 . . ?
N6 C7 H7 124.6 . . ?
N6 C7 C8 110.8(5) . . ?
C8 C7 H7 124.6 . . ?
C7 C8 H8 127.4 . . ?
C7 C8 C9 105.3(5) . . ?
C9 C8 H8 127.4 . . ?
N7 C9 C8 108.1(5) . . ?
N7 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
N8 C10 H10 124.9 . . ?
N8 C10 C11 110.1(5) . . ?
C11 C10 H10 124.9 . . ?
C10 C11 H11 127.3 . . ?
C12 C11 C10 105.5(5) . . ?
C12 C11 H11 127.3 . . ?
N9 C12 C11 108.1(5) . . ?
N9 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
N10 C13 H13 118.3 . . ?
N10 C13 C14 123.4(5) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C16 118.2(5) . . ?
C14 C15 C23 120.3(6) . . ?
C16 C15 C23 121.4(6) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(5) . . ?
C17 C16 H16 119.9 . . ?
N10 C17 C16 121.0(5) . . ?
N10 C17 C18 116.3(4) . . ?
C16 C17 C18 122.7(5) . . ?
N11 C18 C17 117.1(5) . . ?
N11 C18 C19 120.5(5) . . ?
C19 C18 C17 122.4(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(5) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C24 120.9(5) . . ?
C21 C20 C19 117.0(5) . . ?
C21 C20 C24 122.0(5) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(5) . . ?
C22 C21 H21 120.5 . . ?
N11 C22 C21 124.8(5) . . ?
N11 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N14 C25 C26 178.5(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 B1 N7 108.0(4) . . ?
N5 B1 N9 106.9(4) . . ?
N5 B1 H1 111.8 . . ?
N7 B1 N9 106.2(4) . . ?
N7 B1 H1 111.8 . . ?
N9 B1 H1 111.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O1 N12 O2 -7.7(4) . . . . ?
Ho1 O1 N12 O3 174.0(4) . . . . ?
Ho1 O2 N12 O1 7.6(4) . . . . ?
Ho1 O2 N12 O3 -174.1(4) . . . . ?
Ho1 O4 N13 O5 4.3(5) . . . . ?
Ho1 O4 N13 O6 -175.3(5) . . . . ?
Ho1 O5 N13 O4 -4.1(5) . . . . ?
Ho1 O5 N13 O6 175.5(5) . . . . ?
Ho1 N10 C13 C14 -174.0(4) . . . . ?
Ho1 N10 C17 C16 172.6(3) . . . . ?
Ho1 N10 C17 C18 -8.1(5) . . . . ?
Ho1 N11 C18 C17 7.5(5) . . . . ?
Ho1 N11 C18 C19 -173.4(3) . . . . ?
Ho1 N11 C22 C21 172.0(4) . . . . ?
Fe1 N4 N5 C6 -179.5(3) . . . . ?
Fe1 N4 N5 B1 -0.3(5) . . . . ?
Fe1 N4 C4 C5 179.7(4) . . . . ?
Fe1 N6 N7 C9 177.8(3) . . . . ?
Fe1 N6 N7 B1 -0.2(6) . . . . ?
Fe1 N6 C7 C8 -177.2(4) . . . . ?
Fe1 N8 N9 C12 175.7(3) . . . . ?
Fe1 N8 N9 B1 -1.2(5) . . . . ?
Fe1 N8 C10 C11 -174.0(3) . . . . ?
N4 N5 C6 C5 -0.6(6) . . . . ?
N4 N5 B1 N7 56.5(6) . . . . ?
N4 N5 B1 N9 -57.4(5) . . . . ?
N4 C4 C5 C6 0.2(6) . . . . ?
N5 N4 C4 C5 -0.5(6) . . . . ?
N6 N7 C9 C8 -0.3(6) . . . . ?
N6 N7 B1 N5 -56.4(6) . . . . ?
N6 N7 B1 N9 57.9(6) . . . . ?
N6 C7 C8 C9 0.3(7) . . . . ?
N7 N6 C7 C8 -0.5(6) . . . . ?
N8 N9 C12 C11 -0.5(6) . . . . ?
N8 N9 B1 N5 58.3(5) . . . . ?
N8 N9 B1 N7 -56.9(5) . . . . ?
N8 C10 C11 C12 -1.4(6) . . . . ?
N9 N8 C10 C11 1.1(6) . . . . ?
N10 C13 C14 C15 1.9(8) . . . . ?
N10 C17 C18 N11 0.1(6) . . . . ?
N10 C17 C18 C19 -178.9(4) . . . . ?
N11 C18 C19 C20 1.4(7) . . . . ?
C4 N4 N5 C6 0.7(5) . . . . ?
C4 N4 N5 B1 180.0(4) . . . . ?
C4 C5 C6 N5 0.3(6) . . . . ?
C6 N5 B1 N7 -124.4(6) . . . . ?
C6 N5 B1 N9 121.7(6) . . . . ?
C7 N6 N7 C9 0.5(6) . . . . ?
C7 N6 N7 B1 -177.5(4) . . . . ?
C7 C8 C9 N7 0.0(6) . . . . ?
C9 N7 B1 N5 126.1(5) . . . . ?
C9 N7 B1 N9 -119.6(6) . . . . ?
C10 N8 N9 C12 -0.4(5) . . . . ?
C10 N8 N9 B1 -177.2(4) . . . . ?
C10 C11 C12 N9 1.2(6) . . . . ?
C12 N9 B1 N5 -117.8(6) . . . . ?
C12 N9 B1 N7 127.1(5) . . . . ?
C13 N10 C17 C16 -2.0(7) . . . . ?
C13 N10 C17 C18 177.4(4) . . . . ?
C13 C14 C15 C16 -2.9(8) . . . . ?
C13 C14 C15 C23 178.8(5) . . . . ?
C14 C15 C16 C17 1.6(8) . . . . ?
C15 C16 C17 N10 0.9(8) . . . . ?
C15 C16 C17 C18 -178.5(5) . . . . ?
C16 C17 C18 N11 179.4(4) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C17 N10 C13 C14 0.6(7) . . . . ?
C17 C18 C19 C20 -179.6(4) . . . . ?
C18 N11 C22 C21 -1.0(7) . . . . ?
C18 C19 C20 C21 -1.8(7) . . . . ?
C18 C19 C20 C24 175.7(5) . . . . ?
C19 C20 C21 C22 0.9(7) . . . . ?
C20 C21 C22 N11 0.6(8) . . . . ?
C22 N11 C18 C17 -179.0(4) . . . . ?
C22 N11 C18 C19 0.0(7) . . . . ?
C23 C15 C16 C17 179.9(5) . . . . ?
C24 C20 C21 C22 -176.6(5) . . . . ?
B1 N5 C6 C5 -179.7(5) . . . . ?
B1 N7 C9 C8 177.4(5) . . . . ?
B1 N9 C12 C11 175.8(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 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.824
