# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_fedynno_c2redo_tw
_database_code_depnum_ccdc_archive 'CCDC 2073771'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi, Romania
Romania
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C22 H20 B Dy Fe N13 O9, C0.644 H1.416 N0.172, C1.356 H1.584 N0.828'
_chemical_formula_sum            'C24 H23 B Dy Fe N14 O9'
_chemical_formula_weight         880.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.0938 4.3158 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3555 0.8258 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.196(3)
_cell_length_b                   14.198(3)
_cell_length_c                   13.203(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.97(3)
_cell_angle_gamma                90
_cell_volume                     3223.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1134
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.056
_cell_measurement_theta_min      2.230
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    2.719
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5637
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.623
_diffrn_reflns_theta_max         24.623
_diffrn_reflns_theta_min         1.166
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_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)'
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4808
_reflns_number_total             5637
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.081
_refine_diff_density_min         -2.271
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.067
_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)+(0.0897P)²+2.3232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.855(2)
 0.145(2)
2. 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
3. Restrained distances
 N14B-C23B = N14A-C23A
 1.14 with sigma of 0.01
 C24B-C23B = C24A-C23A
 1.54 with sigma of 0.01
 N14A-C24A
 2.677 with sigma of 0.01
 N14B-C23B \\sim N14A-C23A
 with sigma of 0.01
 C24A-C23A \\sim C24B-C23B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C24B) = Uanis(C24A)
Uanis(C23B) = Uanis(C23A)
Uanis(N14B) = Uanis(N14A)
5. Others
 Sof(N14B)=Sof(C23B)=1-FVAR(1)
 Sof(N14A)=Sof(C23A)=FVAR(1)
 Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
6.a Riding coordinates:
 O3(H3A,H3B)
6.b Ternary CH refined with riding coordinates:
 B1(H1)
6.c 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), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22)
6.d Idealised Me refined as rotating group:
 C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.71020(2) 0.72701(2) 0.51991(2) 0.02059(14) Uani 1 1 d . . . . .
Fe1 Fe 0.89262(5) 0.54738(6) 0.24350(6) 0.0178(2) Uani 1 1 d . . . . .
O2 O 0.5788(3) 0.7265(3) 0.5664(4) 0.0262(10) Uani 1 1 d . . . . .
O1 O 0.6317(3) 0.7158(3) 0.3695(4) 0.0281(11) Uani 1 1 d . . . . .
O3 O 0.6977(3) 0.7091(4) 0.6997(4) 0.0369(12) Uani 1 1 d . . . . .
H3A H 0.710754 0.659547 0.732090 0.055 Uiso 1 1 d R U . . .
H3B H 0.694284 0.753277 0.746710 0.055 Uiso 1 1 d R U . . .
O4 O 0.6721(3) 0.8934(4) 0.5191(4) 0.0363(12) Uani 1 1 d . . . . .
O5 O 0.7503(3) 0.8513(3) 0.4011(4) 0.0309(11) Uani 1 1 d . . . . .
O6 O 0.7272(4) 1.0004(4) 0.4240(6) 0.0569(17) Uani 1 1 d . . . . .
O7 O 0.7837(3) 0.5878(4) 0.5937(3) 0.0338(11) Uani 1 1 d . . . . .
O8 O 0.6723(3) 0.5628(3) 0.5214(4) 0.0303(11) Uani 1 1 d . . . . .
O9 O 0.7384(3) 0.4449(4) 0.5859(5) 0.0474(14) Uani 1 1 d . . . . .
N1 N 0.8038(3) 0.6639(4) 0.3998(4) 0.0244(12) Uani 1 1 d . . . . .
N2 N 0.8231(3) 0.6930(4) 0.0950(4) 0.0260(12) Uani 1 1 d . . . . .
N3 N 0.7433(4) 0.4294(5) 0.2228(5) 0.0351(14) Uani 1 1 d . . . . .
N4 N 0.9910(3) 0.6194(4) 0.2514(3) 0.0188(10) Uani 1 1 d . . . . .
N5 N 1.0598(3) 0.5732(4) 0.2532(3) 0.0204(11) Uani 1 1 d . . . . .
N6 N 0.9396(3) 0.4659(4) 0.1406(4) 0.0205(11) Uani 1 1 d . . . . .
N7 N 1.0134(3) 0.4342(4) 0.1539(3) 0.0194(11) Uani 1 1 d . . . . .
N8 N 0.9354(3) 0.4629(4) 0.3483(3) 0.0188(10) Uani 1 1 d . . . . .
N9 N 1.0105(3) 0.4321(4) 0.3418(4) 0.0199(11) Uani 1 1 d . . . . .
N10 N 0.5822(3) 0.6447(4) 0.3625(4) 0.0270(12) Uani 1 1 d . . . . .
N11 N 0.5230(3) 0.7787(4) 0.5225(5) 0.0283(13) Uani 1 1 d . . . . .
N12 N 0.7170(4) 0.9193(5) 0.4474(5) 0.0395(15) Uani 1 1 d . . . . .
N13 N 0.7322(3) 0.5294(5) 0.5683(4) 0.0326(14) Uani 1 1 d . . . . .
C1 C 0.8402(4) 0.6220(5) 0.3416(4) 0.0220(13) Uani 1 1 d . . . . .
C2 C 0.8505(4) 0.6360(5) 0.1474(4) 0.0225(13) Uani 1 1 d . . . . .
C3 C 0.7985(4) 0.4750(5) 0.2313(5) 0.0232(13) Uani 1 1 d . . . . .
C4 C 1.0066(4) 0.7108(5) 0.2545(4) 0.0228(13) Uani 1 1 d . . . . .
H4 H 0.969488 0.758523 0.254069 0.027 Uiso 1 1 calc R U . . .
C5 C 1.0869(4) 0.7249(5) 0.2586(5) 0.0266(15) Uani 1 1 d . . . . .
H5 H 1.113417 0.781897 0.261931 0.032 Uiso 1 1 calc R U . . .
C6 C 1.1182(4) 0.6353(5) 0.2568(4) 0.0239(13) Uani 1 1 d . . . . .
H6 H 1.170976 0.620695 0.257763 0.029 Uiso 1 1 calc R U . . .
C7 C 0.9137(4) 0.4308(5) 0.0512(4) 0.0240(13) Uani 1 1 d . . . . .
H7 H 0.864711 0.441721 0.022575 0.029 Uiso 1 1 calc R U . . .
C8 C 0.9713(4) 0.3761(5) 0.0084(4) 0.0251(14) Uani 1 1 d . . . . .
H8 H 0.968292 0.343276 -0.052456 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0336(4) 0.3803(4) 0.0743(4) 0.0228(13) Uani 1 1 d . . . . .
H9 H 1.081433 0.351156 0.065639 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9069(4) 0.4290(4) 0.4356(4) 0.0216(13) Uani 1 1 d . . . . .
H10 H 0.856874 0.439546 0.458899 0.026 Uiso 1 1 calc R U . . .
C11 C 0.9638(4) 0.3759(5) 0.4854(4) 0.0229(13) Uani 1 1 d . . . . .
H11 H 0.959453 0.344097 0.546568 0.028 Uiso 1 1 calc R U . . .
C12 C 1.0280(4) 0.3806(4) 0.4246(4) 0.0202(13) Uani 1 1 d . . . . .
H12 H 1.075851 0.352509 0.438538 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5036(4) 0.8600(6) 0.5682(6) 0.0344(16) Uani 1 1 d . . . . .
H13 H 0.530379 0.880116 0.626011 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4427(4) 0.9136(5) 0.5275(6) 0.0378(17) Uani 1 1 d . . . . .
H14 H 0.428363 0.969672 0.558451 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4039(4) 0.8835(6) 0.4417(6) 0.0377(18) Uani 1 1 d . . . . .
H15 H 0.363629 0.919243 0.413642 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4255(4) 0.7992(6) 0.3977(6) 0.0325(16) Uani 1 1 d . . . . .
H16 H 0.399179 0.777647 0.340065 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4860(4) 0.7469(5) 0.4390(5) 0.0270(14) Uani 1 1 d . . . . .
C18 C 0.5088(4) 0.6539(5) 0.3974(5) 0.0290(15) Uani 1 1 d . . . . .
C19 C 0.4585(5) 0.5785(6) 0.3889(6) 0.0397(18) Uani 1 1 d . . . . .
H19 H 0.407675 0.584690 0.411140 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4822(5) 0.4942(6) 0.3482(6) 0.0412(19) Uani 1 1 d . . . . .
H20 H 0.447788 0.443857 0.343304 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5578(5) 0.4849(6) 0.3143(6) 0.0372(17) Uani 1 1 d . . . . .
H21 H 0.574771 0.428314 0.286892 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6076(5) 0.5614(6) 0.3221(5) 0.0341(16) Uani 1 1 d . . . . .
H22 H 0.658432 0.556317 0.299932 0.041 Uiso 1 1 calc R U . . .
B1 B 1.0594(4) 0.4647(5) 0.2498(5) 0.0229(15) Uani 1 1 d . . . . .
H1 H 1.112085 0.438385 0.251824 0.028 Uiso 1 1 calc R U . . .
N14A N 0.341(3) 0.806(5) 0.701(3) 0.077(4) Uani 0.172(16) 1 d D . P A 1
C23A C 0.293(3) 0.778(5) 0.648(3) 0.057(3) Uani 0.172(16) 1 d D . P A 1
C24A C 0.2406(18) 0.745(2) 0.559(3) 0.044(5) Uani 0.47(3) 1 d D . P A 1
H24A H 0.188219 0.737775 0.581388 0.066 Uiso 0.47(3) 1 calc R U P A 1
H24B H 0.259341 0.685967 0.533796 0.066 Uiso 0.47(3) 1 calc R U P A 1
H24C H 0.241612 0.791057 0.505227 0.066 Uiso 0.47(3) 1 calc R U P A 1
N14B N 0.3654(7) 0.7375(10) 0.6534(9) 0.077(4) Uani 0.828(16) 1 d D . P A 2
C23B C 0.3103(7) 0.7481(10) 0.6048(11) 0.057(3) Uani 0.828(16) 1 d D . P A 2
C24B C 0.2413(14) 0.770(2) 0.533(2) 0.044(5) Uani 0.53(3) 1 d D . P A 2
H24D H 0.227507 0.835041 0.538314 0.066 Uiso 0.53(3) 1 calc R U P A 2
H24E H 0.197662 0.731365 0.550222 0.066 Uiso 0.53(3) 1 calc R U P A 2
H24F H 0.255859 0.756441 0.464166 0.066 Uiso 0.53(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.352(5) . ?
Dy1 O1 2.388(5) . ?
Dy1 O3 2.401(5) . ?
Dy1 O4 2.451(5) . ?
Dy1 O5 2.468(5) . ?
Dy1 O7 2.532(5) . ?
Dy1 O8 2.422(5) . ?
Dy1 N1 2.448(5) . ?
Dy1 N2 2.445(6) 4_576 ?
Fe1 N4 1.977(5) . ?
Fe1 N6 1.968(5) . ?
Fe1 N8 1.965(5) . ?
Fe1 C1 1.911(7) . ?
Fe1 C2 1.920(6) . ?
Fe1 C3 1.922(6) . ?
O2 N11 1.336(7) . ?
O1 N10 1.323(8) . ?
O3 H3A 0.8519 . ?
O3 H3B 0.8848 . ?
O4 N12 1.285(8) . ?
O5 N12 1.283(8) . ?
O6 N12 1.207(9) . ?
O7 N13 1.254(8) . ?
O8 N13 1.282(8) . ?
O9 N13 1.228(9) . ?
N1 C1 1.163(8) . ?
N2 C2 1.160(9) . ?
N3 C3 1.152(9) . ?
N4 N5 1.353(7) . ?
N4 C4 1.326(8) . ?
N5 C6 1.337(9) . ?
N5 B1 1.542(9) . ?
N6 N7 1.356(7) . ?
N6 C7 1.350(8) . ?
N7 C9 1.350(8) . ?
N7 B1 1.543(9) . ?
N8 N9 1.368(7) . ?
N8 C10 1.348(8) . ?
N9 C12 1.345(8) . ?
N9 B1 1.559(8) . ?
N10 C18 1.356(9) . ?
N10 C22 1.371(10) . ?
N11 C13 1.347(9) . ?
N11 C17 1.341(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.387(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.392(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.395(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(11) . ?
C17 C18 1.486(11) . ?
C18 C19 1.380(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(11) . ?
C22 H22 0.9300 . ?
B1 H1 0.9800 . ?
N14A C23A 1.144(8) . ?
C23A C24A 1.542(8) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
N14B C23B 1.145(8) . ?
C23B C24B 1.541(8) . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 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
O2 Dy1 O1 71.60(17) . . ?
O2 Dy1 O3 68.84(17) . . ?
O2 Dy1 O4 75.29(16) . . ?
O2 Dy1 O5 116.64(16) . . ?
O2 Dy1 O7 111.89(16) . . ?
O2 Dy1 O8 74.64(16) . . ?
O2 Dy1 N1 144.39(17) . . ?
O2 Dy1 N2 130.95(18) . 4_576 ?
O1 Dy1 O3 139.15(18) . . ?
O1 Dy1 O4 85.01(17) . . ?
O1 Dy1 O5 71.29(16) . . ?
O1 Dy1 O7 122.65(16) . . ?
O1 Dy1 O8 78.13(16) . . ?
O1 Dy1 N1 78.80(17) . . ?
O1 Dy1 N2 143.35(18) . 4_576 ?
O3 Dy1 O4 94.47(18) . . ?
O3 Dy1 O5 137.31(18) . . ?
O3 Dy1 O7 65.77(17) . . ?
O3 Dy1 O8 82.02(18) . . ?
O3 Dy1 N1 132.27(17) . . ?
O3 Dy1 N2 74.45(19) . 4_576 ?
O4 Dy1 O5 52.09(17) . . ?
O4 Dy1 O7 152.33(17) . . ?
O5 Dy1 O7 131.29(16) . . ?
O8 Dy1 O4 148.89(17) . . ?
O8 Dy1 O5 140.56(16) . . ?
O8 Dy1 O7 51.50(16) . . ?
O8 Dy1 N1 80.37(18) . . ?
O8 Dy1 N2 131.00(18) . 4_576 ?
N1 Dy1 O4 121.90(18) . . ?
N1 Dy1 O5 69.88(18) . . ?
N1 Dy1 O7 68.54(17) . . ?
N2 Dy1 O4 76.37(19) 4_576 . ?
N2 Dy1 O5 72.36(17) 4_576 . ?
N2 Dy1 O7 79.58(18) 4_576 . ?
N2 Dy1 N1 84.65(19) 4_576 . ?
N6 Fe1 N4 88.9(2) . . ?
N8 Fe1 N4 88.2(2) . . ?
N8 Fe1 N6 88.5(2) . . ?
C1 Fe1 N4 95.2(2) . . ?
C1 Fe1 N6 175.9(3) . . ?
C1 Fe1 N8 92.1(2) . . ?
C1 Fe1 C2 84.7(2) . . ?
C1 Fe1 C3 86.9(3) . . ?
C2 Fe1 N4 90.5(2) . . ?
C2 Fe1 N6 94.8(2) . . ?
C2 Fe1 N8 176.4(2) . . ?
C2 Fe1 C3 89.3(3) . . ?
C3 Fe1 N4 177.8(2) . . ?
C3 Fe1 N6 89.0(2) . . ?
C3 Fe1 N8 92.1(2) . . ?
N11 O2 Dy1 124.8(4) . . ?
N10 O1 Dy1 117.6(4) . . ?
Dy1 O3 H3A 123.8 . . ?
Dy1 O3 H3B 128.8 . . ?
H3A O3 H3B 104.7 . . ?
N12 O4 Dy1 96.6(4) . . ?
N12 O5 Dy1 95.9(4) . . ?
N13 O7 Dy1 93.9(4) . . ?
N13 O8 Dy1 98.3(4) . . ?
C1 N1 Dy1 169.2(5) . . ?
C2 N2 Dy1 151.4(5) . 4_575 ?
N5 N4 Fe1 119.8(4) . . ?
C4 N4 Fe1 132.9(5) . . ?
C4 N4 N5 107.3(5) . . ?
N4 N5 B1 118.7(5) . . ?
C6 N5 N4 109.8(5) . . ?
C6 N5 B1 131.5(5) . . ?
N7 N6 Fe1 120.0(4) . . ?
C7 N6 Fe1 133.5(4) . . ?
C7 N6 N7 106.6(5) . . ?
N6 N7 B1 118.6(5) . . ?
C9 N7 N6 109.8(5) . . ?
C9 N7 B1 131.6(6) . . ?
N9 N8 Fe1 119.6(4) . . ?
C10 N8 Fe1 133.0(4) . . ?
C10 N8 N9 107.3(5) . . ?
N8 N9 B1 118.5(5) . . ?
C12 N9 N8 108.7(5) . . ?
C12 N9 B1 132.7(5) . . ?
O1 N10 C18 120.2(6) . . ?
O1 N10 C22 118.5(6) . . ?
C18 N10 C22 121.3(6) . . ?
O2 N11 C13 117.5(6) . . ?
O2 N11 C17 119.8(6) . . ?
C17 N11 C13 122.6(6) . . ?
O5 N12 O4 114.5(6) . . ?
O6 N12 O4 123.6(7) . . ?
O6 N12 O5 121.9(7) . . ?
O7 N13 O8 116.3(6) . . ?
O9 N13 O7 122.4(6) . . ?
O9 N13 O8 121.3(6) . . ?
N1 C1 Fe1 175.3(6) . . ?
N2 C2 Fe1 175.3(6) . . ?
N3 C3 Fe1 177.9(6) . . ?
N4 C4 H4 125.0 . . ?
N4 C4 C5 109.9(6) . . ?
C5 C4 H4 125.0 . . ?
C4 C5 H5 127.6 . . ?
C6 C5 C4 104.7(6) . . ?
C6 C5 H5 127.6 . . ?
N5 C6 C5 108.3(6) . . ?
N5 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
N6 C7 H7 125.2 . . ?
N6 C7 C8 109.6(6) . . ?
C8 C7 H7 125.2 . . ?
C7 C8 H8 127.1 . . ?
C9 C8 C7 105.9(5) . . ?
C9 C8 H8 127.1 . . ?
N7 C9 C8 108.1(6) . . ?
N7 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
N8 C10 H10 125.3 . . ?
N8 C10 C11 109.5(6) . . ?
C11 C10 H10 125.3 . . ?
C10 C11 H11 127.4 . . ?
C12 C11 C10 105.3(5) . . ?
C12 C11 H11 127.4 . . ?
N9 C12 C11 109.2(5) . . ?
N9 C12 H12 125.4 . . ?
C11 C12 H12 125.4 . . ?
N11 C13 H13 120.5 . . ?
N11 C13 C14 119.0(7) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(7) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(7) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 H16 119.9 . . ?
N11 C17 C16 119.1(7) . . ?
N11 C17 C18 118.6(6) . . ?
C16 C17 C18 122.2(7) . . ?
N10 C18 C17 117.6(6) . . ?
N10 C18 C19 118.9(7) . . ?
C19 C18 C17 123.4(6) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.7(7) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(7) . . ?
C22 C21 H21 120.6 . . ?
N10 C22 C21 120.3(7) . . ?
N10 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N5 B1 N7 107.8(5) . . ?
N5 B1 N9 106.0(5) . . ?
N5 B1 H1 112.1 . . ?
N7 B1 N9 106.3(5) . . ?
N7 B1 H1 112.1 . . ?
N9 B1 H1 112.1 . . ?
N14A C23A C24A 168(5) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N14B C23B C24B 173.8(17) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 N11 C13 -97.7(6) . . . . ?
Dy1 O2 N11 C17 85.7(6) . . . . ?
Dy1 O1 N10 C18 89.5(6) . . . . ?
Dy1 O1 N10 C22 -88.5(6) . . . . ?
Dy1 O4 N12 O5 9.3(6) . . . . ?
Dy1 O4 N12 O6 -171.2(7) . . . . ?
Dy1 O5 N12 O4 -9.2(6) . . . . ?
Dy1 O5 N12 O6 171.3(6) . . . . ?
Dy1 O7 N13 O8 0.1(6) . . . . ?
Dy1 O7 N13 O9 179.4(6) . . . . ?
Dy1 O8 N13 O7 -0.1(6) . . . . ?
Dy1 O8 N13 O9 -179.4(6) . . . . ?
Fe1 N4 N5 C6 178.8(4) . . . . ?
Fe1 N4 N5 B1 -0.4(6) . . . . ?
Fe1 N4 C4 C5 -179.2(4) . . . . ?
Fe1 N6 N7 C9 -179.7(4) . . . . ?
Fe1 N6 N7 B1 -0.9(7) . . . . ?
Fe1 N6 C7 C8 -179.8(5) . . . . ?
Fe1 N8 N9 C12 176.1(4) . . . . ?
Fe1 N8 N9 B1 -0.7(7) . . . . ?
Fe1 N8 C10 C11 -176.2(4) . . . . ?
O2 N11 C13 C14 -176.5(6) . . . . ?
O2 N11 C17 C16 176.4(6) . . . . ?
O2 N11 C17 C18 -0.2(9) . . . . ?
O1 N10 C18 C17 2.5(9) . . . . ?
O1 N10 C18 C19 179.9(6) . . . . ?
O1 N10 C22 C21 179.4(6) . . . . ?
N4 N5 C6 C5 0.8(7) . . . . ?
N4 N5 B1 N7 56.4(6) . . . . ?
N4 N5 B1 N9 -57.1(6) . . . . ?
N4 C4 C5 C6 0.6(7) . . . . ?
N5 N4 C4 C5 -0.1(6) . . . . ?
N6 N7 C9 C8 -0.6(7) . . . . ?
N6 N7 B1 N5 -55.7(7) . . . . ?
N6 N7 B1 N9 57.6(7) . . . . ?
N6 C7 C8 C9 -0.9(7) . . . . ?
N7 N6 C7 C8 0.5(7) . . . . ?
N8 N9 C12 C11 1.0(7) . . . . ?
N8 N9 B1 N5 57.9(7) . . . . ?
N8 N9 B1 N7 -56.7(7) . . . . ?
N8 C10 C11 C12 0.8(7) . . . . ?
N9 N8 C10 C11 -0.2(7) . . . . ?
N10 C18 C19 C20 1.6(11) . . . . ?
N11 C13 C14 C15 -0.4(11) . . . . ?
N11 C17 C18 N10 -64.0(8) . . . . ?
N11 C17 C18 C19 118.7(8) . . . . ?
C4 N4 N5 C6 -0.4(6) . . . . ?
C4 N4 N5 B1 -179.7(5) . . . . ?
C4 C5 C6 N5 -0.8(7) . . . . ?
C6 N5 B1 N7 -122.7(6) . . . . ?
C6 N5 B1 N9 123.8(6) . . . . ?
C7 N6 N7 C9 0.1(7) . . . . ?
C7 N6 N7 B1 178.8(5) . . . . ?
C7 C8 C9 N7 0.9(7) . . . . ?
C9 N7 B1 N5 122.7(7) . . . . ?
C9 N7 B1 N9 -123.9(7) . . . . ?
C10 N8 N9 C12 -0.5(7) . . . . ?
C10 N8 N9 B1 -177.3(5) . . . . ?
C10 C11 C12 N9 -1.1(7) . . . . ?
C12 N9 B1 N5 -118.0(7) . . . . ?
C12 N9 B1 N7 127.4(7) . . . . ?
C13 N11 C17 C16 -0.1(10) . . . . ?
C13 N11 C17 C18 -176.7(6) . . . . ?
C13 C14 C15 C16 0.8(11) . . . . ?
C14 C15 C16 C17 -0.8(11) . . . . ?
C15 C16 C17 N11 0.5(10) . . . . ?
C15 C16 C17 C18 177.0(7) . . . . ?
C16 C17 C18 N10 119.4(7) . . . . ?
C16 C17 C18 C19 -57.9(10) . . . . ?
C17 N11 C13 C14 0.1(11) . . . . ?
C17 C18 C19 C20 178.8(7) . . . . ?
C18 N10 C22 C21 1.3(10) . . . . ?
C18 C19 C20 C21 -0.4(12) . . . . ?
C19 C20 C21 C22 -0.3(12) . . . . ?
C20 C21 C22 N10 -0.1(11) . . . . ?
C22 N10 C18 C17 -179.5(6) . . . . ?
C22 N10 C18 C19 -2.0(10) . . . . ?
B1 N5 C6 C5 180.0(6) . . . . ?
B1 N7 C9 C8 -179.2(6) . . . . ?
B1 N9 C12 C11 177.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.855(2)
2 0.145(2)

####################################################################### 
# 
# 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_fehonno_c1redo
_database_code_depnum_ccdc_archive 'CCDC 2073774'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi, Romania
Romania
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 B Fe Ho N13 O9, C2 H3 N'
_chemical_formula_sum            'C24 H23 B Fe Ho N14 O9'
_chemical_formula_weight         883.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3555 0.8258 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.0129 4.8818 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.194(3)
_cell_length_b                   14.188(3)
_cell_length_c                   13.177(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.93(3)
_cell_angle_gamma                90
_cell_volume                     3214.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.536
_cell_measurement_theta_min      2.234
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.859
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17533
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.621
_diffrn_reflns_theta_max         24.621
_diffrn_reflns_theta_min         1.167
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4766
_reflns_number_total             5625
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         2.191
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.051
_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)+(0.0650P)²+1.2565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1059
_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
 N14-C23 = N14X-C23X
 1.16 with sigma of 0.01
 C24-C23 = C24X-C23X
 1.54 with sigma of 0.01
 N14X-C24X
 2.677 with sigma of 0.01
 N14-C24
 2.667 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(C24X) = Uiso(C24)
Uiso(C23) = Uiso(C23X)
Uiso(N14) = Uiso(N14X)
4. Others
 Sof(C23X)=Sof(C24X)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(N14X)=1-FVAR(1)
 Sof(C23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(N14)=FVAR(1)
5.a Riding coordinates:
 O3(H3A,H3B)
5.b Ternary CH refined with riding coordinates:
 B01A(H01A)
5.c 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), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C24X(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B01A B -1.0593(3) -0.5355(4) -0.7495(4) 0.0187(12) Uani 1 1 d . . . . .
H01A H -1.111942 -0.561932 -0.751474 0.022 Uiso 1 1 calc R U . . .
C1 C -0.8505(3) -0.3638(4) -0.6468(4) 0.0200(11) Uani 1 1 d . . . . .
C2 C -0.8399(3) -0.3783(3) -0.8422(4) 0.0179(11) Uani 1 1 d . . . . .
C3 C -0.7976(3) -0.5251(4) -0.7316(4) 0.0207(11) Uani 1 1 d . . . . .
C4 C -1.0075(3) -0.2889(4) -0.7544(4) 0.0208(11) Uani 1 1 d . . . . .
H4 H -0.970493 -0.241042 -0.754106 0.025 Uiso 1 1 calc R U . . .
C5 C -1.0864(4) -0.2743(4) -0.7581(4) 0.0241(12) Uani 1 1 d . . . . .
H5 H -1.112646 -0.217065 -0.761024 0.029 Uiso 1 1 calc R U . . .
C6 C -1.1183(3) -0.3647(4) -0.7565(4) 0.0216(11) Uani 1 1 d . . . . .
H6 H -1.171082 -0.379036 -0.757463 0.026 Uiso 1 1 calc R U . . .
C7 C -0.9135(3) -0.5694(4) -0.5513(4) 0.0205(11) Uani 1 1 d . . . . .
H7 H -0.864358 -0.558641 -0.523213 0.025 Uiso 1 1 calc R U . . .
C8 C -0.9703(3) -0.6243(4) -0.5081(4) 0.0211(11) Uani 1 1 d . . . . .
H8 H -0.966908 -0.657101 -0.447067 0.025 Uiso 1 1 calc R U . . .
C9 C -1.0335(3) -0.6204(4) -0.5749(4) 0.0197(11) Uani 1 1 d . . . . .
H9 H -1.081164 -0.650262 -0.566757 0.024 Uiso 1 1 calc R U . . .
C10 C -0.9067(3) -0.5705(3) -0.9355(4) 0.0183(10) Uani 1 1 d . . . . .
H10 H -0.856771 -0.559372 -0.958892 0.022 Uiso 1 1 calc R U . . .
C11 C -0.9630(3) -0.6241(4) -0.9858(4) 0.0209(11) Uani 1 1 d . . . . .
H11 H -0.958287 -0.655790 -1.047215 0.025 Uiso 1 1 calc R U . . .
C12 C -1.0277(3) -0.6201(3) -0.9246(4) 0.0177(10) Uani 1 1 d . . . . .
H12 H -1.075412 -0.648768 -0.938190 0.021 Uiso 1 1 calc R U . . .
C13 C -0.6074(3) -0.0615(4) -0.3229(4) 0.0271(12) Uani 1 1 d . . . . .
H13 H -0.658165 -0.056155 -0.300389 0.032 Uiso 1 1 calc R U . . .
C14 C -0.5581(4) 0.0135(4) -0.3150(5) 0.0319(13) Uani 1 1 d . . . . .
H14 H -0.575035 0.069893 -0.286826 0.038 Uiso 1 1 calc R U . . .
C15 C -0.4824(4) 0.0052(5) -0.3494(5) 0.0367(15) Uani 1 1 d . . . . .
H15 H -0.448703 0.056416 -0.345886 0.044 Uiso 1 1 calc R U . . .
C16 C -0.4577(3) -0.0793(4) -0.3887(5) 0.0324(13) Uani 1 1 d . . . . .
H16 H -0.406463 -0.086221 -0.408951 0.039 Uiso 1 1 calc R U . . .
C17 C -0.5090(3) -0.1537(4) -0.3980(4) 0.0246(12) Uani 1 1 d . . . . .
C18 C -0.4864(3) -0.2472(4) -0.4387(4) 0.0243(12) Uani 1 1 d . . . . .
C19 C -0.4252(3) -0.2997(4) -0.3975(5) 0.0289(13) Uani 1 1 d . . . . .
H19 H -0.398418 -0.278031 -0.340184 0.035 Uiso 1 1 calc R U . . .
C20 C -0.4044(3) -0.3834(4) -0.4414(5) 0.0338(14) Uani 1 1 d . . . . .
H20 H -0.364521 -0.419634 -0.413292 0.041 Uiso 1 1 calc R U . . .
C21 C -0.4431(3) -0.4130(4) -0.5271(5) 0.0326(14) Uani 1 1 d . . . . .
H21 H -0.428893 -0.469329 -0.557781 0.039 Uiso 1 1 calc R U . . .
C22 C -0.5025(3) -0.3605(4) -0.5683(5) 0.0284(12) Uani 1 1 d . . . . .
H22 H -0.528586 -0.381290 -0.626463 0.034 Uiso 1 1 calc R U . . .
Fe1 Fe -0.89244(4) -0.45243(5) -0.74334(5) 0.01540(17) Uani 1 1 d . . . . .
Ho1 Ho -0.71008(2) -0.22682(2) -0.52009(2) 0.01742(10) Uani 1 1 d . . . . .
N1 N -0.8225(3) -0.3067(3) -0.5945(3) 0.0208(9) Uani 1 1 d . . . . .
N2 N -0.8027(2) -0.3364(3) -0.9002(3) 0.0211(9) Uani 1 1 d . . . . .
N3 N -0.7425(3) -0.5695(4) -0.7225(4) 0.0317(11) Uani 1 1 d . . . . .
N4 N -0.9909(2) -0.3802(3) -0.7514(3) 0.0173(9) Uani 1 1 d . . . . .
N5 N -1.0597(2) -0.4276(3) -0.7532(3) 0.0170(9) Uani 1 1 d . . . . .
N6 N -0.9396(2) -0.5337(3) -0.6396(3) 0.0163(9) Uani 1 1 d . . . . .
N7 N -1.0133(2) -0.5656(3) -0.6539(3) 0.0174(9) Uani 1 1 d . . . . .
N8 N -0.9352(2) -0.5370(3) -0.8480(3) 0.0180(9) Uani 1 1 d . . . . .
N9 N -1.0100(2) -0.5678(3) -0.8419(3) 0.0161(9) Uani 1 1 d . . . . .
N10 N -0.5826(2) -0.1437(3) -0.3632(3) 0.0226(10) Uani 1 1 d . . . . .
N11 N -0.5232(3) -0.2786(3) -0.5244(4) 0.0216(10) Uani 1 1 d . . . . .
N12 N -0.7326(3) -0.0305(3) -0.5688(4) 0.0248(10) Uani 1 1 d . . . . .
N13 N -0.7166(3) -0.4167(3) -0.4477(4) 0.0305(11) Uani 1 1 d . . . . .
O1 O -0.6321(2) -0.2163(3) -0.3700(3) 0.0234(8) Uani 1 1 d . . . . .
O2 O -0.5789(2) -0.2261(3) -0.5676(3) 0.0244(9) Uani 1 1 d . . . . .
O3 O -0.6977(2) -0.2085(3) -0.6997(3) 0.0295(9) Uani 1 1 d . . . . .
H3A H -0.668603 -0.246250 -0.732231 0.044 Uiso 1 1 d R U . . .
H3B H -0.733563 -0.171800 -0.722641 0.044 Uiso 1 1 d R U . . .
O4 O -0.6722(2) -0.0641(3) -0.5224(3) 0.0246(8) Uani 1 1 d . . . . .
O5 O -0.7840(2) -0.0884(3) -0.5935(3) 0.0287(9) Uani 1 1 d . . . . .
O6 O -0.7384(3) 0.0539(3) -0.5866(4) 0.0412(11) Uani 1 1 d . . . . .
O7 O -0.7506(2) -0.3505(3) -0.4017(3) 0.0274(9) Uani 1 1 d . . . . .
O8 O -0.6723(2) -0.3922(3) -0.5211(3) 0.0323(9) Uani 1 1 d . . . . .
O9 O -0.7263(3) -0.4995(3) -0.4257(4) 0.0479(12) Uani 1 1 d . . . . .
C23 C -0.3098(5) -0.2466(7) -0.6041(8) 0.047(2) Uiso 0.832(11) 1 d D . P A 1
C24 C -0.2386(6) -0.2618(8) -0.5365(9) 0.052(2) Uiso 0.832(11) 1 d D . P A 1
H24A H -0.192483 -0.251430 -0.574961 0.078 Uiso 0.832(11) 1 calc R U P A 1
H24B H -0.238664 -0.325174 -0.510982 0.078 Uiso 0.832(11) 1 calc R U P A 1
H24C H -0.239733 -0.218348 -0.480643 0.078 Uiso 0.832(11) 1 calc R U P A 1
N14 N -0.3648(5) -0.2370(7) -0.6524(8) 0.073(3) Uiso 0.832(11) 1 d D . P A 1
C23X C -0.298(2) -0.282(3) -0.649(3) 0.047(2) Uiso 0.168(11) 1 d D . P A 2
C24X C -0.249(3) -0.245(4) -0.559(4) 0.052(2) Uiso 0.168(11) 1 d D . P A 2
H24D H -0.203318 -0.213958 -0.585015 0.078 Uiso 0.168(11) 1 calc R U P A 2
H24E H -0.233413 -0.296036 -0.516353 0.078 Uiso 0.168(11) 1 calc R U P A 2
H24F H -0.278652 -0.200169 -0.521236 0.078 Uiso 0.168(11) 1 calc R U P A 2
N14X N -0.351(2) -0.298(4) -0.703(3) 0.073(3) Uiso 0.168(11) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B01A H01A 0.9800 . ?
B01A N5 1.532(7) . ?
B01A N7 1.537(7) . ?
B01A N9 1.564(7) . ?
C1 Fe1 1.921(5) . ?
C1 N1 1.163(7) . ?
C2 Fe1 1.913(5) . ?
C2 N2 1.166(7) . ?
C3 Fe1 1.934(6) . ?
C3 N3 1.141(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(8) . ?
C4 N4 1.327(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(8) . ?
C6 H6 0.9300 . ?
C6 N5 1.346(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(8) . ?
C7 N6 1.340(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(8) . ?
C9 H9 0.9300 . ?
C9 N7 1.350(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(7) . ?
C10 N8 1.347(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(7) . ?
C12 H12 0.9300 . ?
C12 N9 1.348(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(9) . ?
C13 N10 1.354(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(8) . ?
C17 C18 1.485(8) . ?
C17 N10 1.360(7) . ?
C18 C19 1.392(8) . ?
C18 N11 1.361(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(8) . ?
C22 H22 0.9300 . ?
C22 N11 1.348(7) . ?
Fe1 N4 1.980(4) . ?
Fe1 N6 1.972(4) . ?
Fe1 N8 1.962(4) . ?
Ho1 N1 2.434(4) . ?
Ho1 N2 2.433(4) 4_556 ?
Ho1 O1 2.376(4) . ?
Ho1 O2 2.351(4) . ?
Ho1 O3 2.394(4) . ?
Ho1 O4 2.400(4) . ?
Ho1 O5 2.523(4) . ?
Ho1 O7 2.455(4) . ?
Ho1 O8 2.435(4) . ?
N4 N5 1.361(6) . ?
N6 N7 1.356(6) . ?
N8 N9 1.363(6) . ?
N10 O1 1.338(6) . ?
N11 O2 1.333(6) . ?
N12 O4 1.289(6) . ?
N12 O5 1.246(6) . ?
N12 O6 1.224(6) . ?
N13 O7 1.266(6) . ?
N13 O8 1.289(6) . ?
N13 O9 1.222(6) . ?
O3 H3A 0.8533 . ?
O3 H3B 0.8583 . ?
C23 C24 1.518(7) . ?
C23 N14 1.140(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23X C24X 1.539(10) . ?
C23X N14X 1.160(10) . ?
C24X H24D 0.9600 . ?
C24X H24E 0.9600 . ?
C24X H24F 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
N5 B01A H01A 112.2 . . ?
N5 B01A N7 107.8(4) . . ?
N5 B01A N9 105.7(4) . . ?
N7 B01A H01A 112.2 . . ?
N7 B01A N9 106.2(4) . . ?
N9 B01A H01A 112.2 . . ?
N1 C1 Fe1 174.8(5) . . ?
N2 C2 Fe1 174.9(4) . . ?
N3 C3 Fe1 178.1(5) . . ?
C5 C4 H4 124.4 . . ?
N4 C4 H4 124.4 . . ?
N4 C4 C5 111.1(5) . . ?
C4 C5 H5 127.8 . . ?
C4 C5 C6 104.5(5) . . ?
C6 C5 H5 127.8 . . ?
C5 C6 H6 125.8 . . ?
N5 C6 C5 108.4(5) . . ?
N5 C6 H6 125.8 . . ?
C8 C7 H7 125.0 . . ?
N6 C7 H7 125.0 . . ?
N6 C7 C8 110.1(5) . . ?
C7 C8 H8 127.2 . . ?
C7 C8 C9 105.5(5) . . ?
C9 C8 H8 127.2 . . ?
C8 C9 H9 126.2 . . ?
N7 C9 C8 107.6(5) . . ?
N7 C9 H9 126.2 . . ?
C11 C10 H10 125.0 . . ?
N8 C10 H10 125.0 . . ?
N8 C10 C11 109.9(5) . . ?
C10 C11 H11 127.5 . . ?
C12 C11 C10 105.0(4) . . ?
C12 C11 H11 127.5 . . ?
C11 C12 H12 125.7 . . ?
N9 C12 C11 108.7(4) . . ?
N9 C12 H12 125.7 . . ?
C14 C13 H13 119.9 . . ?
N10 C13 H13 119.9 . . ?
N10 C13 C14 120.3(5) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(6) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 123.0(5) . . ?
N10 C17 C16 119.1(5) . . ?
N10 C17 C18 117.7(5) . . ?
C19 C18 C17 122.5(5) . . ?
N11 C18 C17 118.1(5) . . ?
N11 C18 C19 119.2(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(6) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(6) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
N11 C22 C21 120.0(6) . . ?
N11 C22 H22 120.0 . . ?
C1 Fe1 C3 89.4(2) . . ?
C1 Fe1 N4 90.46(19) . . ?
C1 Fe1 N6 94.44(19) . . ?
C1 Fe1 N8 176.6(2) . . ?
C2 Fe1 C1 85.2(2) . . ?
C2 Fe1 C3 86.6(2) . . ?
C2 Fe1 N4 95.3(2) . . ?
C2 Fe1 N6 175.9(2) . . ?
C2 Fe1 N8 91.88(19) . . ?
C3 Fe1 N4 178.1(2) . . ?
C3 Fe1 N6 89.34(19) . . ?
C3 Fe1 N8 92.1(2) . . ?
N6 Fe1 N4 88.80(17) . . ?
N8 Fe1 N4 88.19(17) . . ?
N8 Fe1 N6 88.63(17) . . ?
N1 Ho1 O5 79.39(14) . . ?
N1 Ho1 O7 72.03(14) . . ?
N1 Ho1 O8 76.07(15) . . ?
N2 Ho1 N1 84.78(15) 4_556 . ?
N2 Ho1 O5 68.33(13) 4_556 . ?
N2 Ho1 O7 69.87(14) 4_556 . ?
N2 Ho1 O8 122.45(14) 4_556 . ?
O1 Ho1 N1 143.00(14) . . ?
O1 Ho1 N2 78.64(14) . 4_556 ?
O1 Ho1 O3 139.28(13) . . ?
O1 Ho1 O4 78.46(13) . . ?
O1 Ho1 O5 122.96(13) . . ?
O1 Ho1 O7 71.25(13) . . ?
O1 Ho1 O8 85.32(14) . . ?
O2 Ho1 N1 130.85(14) . . ?
O2 Ho1 N2 144.35(14) . 4_556 ?
O2 Ho1 O1 71.96(14) . . ?
O2 Ho1 O3 68.59(14) . . ?
O2 Ho1 O4 74.38(13) . . ?
O2 Ho1 O5 111.98(12) . . ?
O2 Ho1 O7 117.08(13) . . ?
O2 Ho1 O8 75.24(13) . . ?
O3 Ho1 N1 74.65(14) . . ?
O3 Ho1 N2 132.18(14) . 4_556 ?
O3 Ho1 O4 81.64(14) . . ?
O3 Ho1 O5 65.72(13) . . ?
O3 Ho1 O7 137.41(14) . . ?
O3 Ho1 O8 94.08(14) . . ?
O4 Ho1 N1 131.09(14) . . ?
O4 Ho1 N2 80.44(14) . 4_556 ?
O4 Ho1 O5 51.80(12) . . ?
O4 Ho1 O7 140.83(13) . . ?
O4 Ho1 O8 148.74(13) . . ?
O7 Ho1 O5 130.78(13) . . ?
O8 Ho1 O5 151.71(14) . . ?
O8 Ho1 O7 52.66(13) . . ?
C1 N1 Ho1 151.9(4) . . ?
C2 N2 Ho1 169.8(4) . 4 ?
C4 N4 Fe1 133.6(4) . . ?
C4 N4 N5 107.1(4) . . ?
N5 N4 Fe1 119.2(3) . . ?
C6 N5 B01A 131.8(4) . . ?
C6 N5 N4 108.9(4) . . ?
N4 N5 B01A 119.3(4) . . ?
C7 N6 Fe1 133.4(4) . . ?
C7 N6 N7 107.1(4) . . ?
N7 N6 Fe1 119.5(3) . . ?
C9 N7 B01A 131.0(4) . . ?
C9 N7 N6 109.7(4) . . ?
N6 N7 B01A 119.3(4) . . ?
C10 N8 Fe1 132.9(4) . . ?
C10 N8 N9 107.1(4) . . ?
N9 N8 Fe1 119.9(3) . . ?
C12 N9 B01A 132.3(4) . . ?
C12 N9 N8 109.3(4) . . ?
N8 N9 B01A 118.4(4) . . ?
C13 N10 C17 121.5(5) . . ?
O1 N10 C13 119.1(4) . . ?
O1 N10 C17 119.4(5) . . ?
C22 N11 C18 121.0(5) . . ?
O2 N11 C18 119.6(4) . . ?
O2 N11 C22 119.4(5) . . ?
O5 N12 O4 116.3(4) . . ?
O6 N12 O4 121.0(5) . . ?
O6 N12 O5 122.7(5) . . ?
O7 N13 O8 116.2(4) . . ?
O9 N13 O7 122.3(5) . . ?
O9 N13 O8 121.5(5) . . ?
N10 O1 Ho1 117.0(3) . . ?
N11 O2 Ho1 124.7(3) . . ?
Ho1 O3 H3A 119.4 . . ?
Ho1 O3 H3B 109.8 . . ?
H3A O3 H3B 128.9 . . ?
N12 O4 Ho1 98.3(3) . . ?
N12 O5 Ho1 93.6(3) . . ?
N13 O7 Ho1 95.1(3) . . ?
N13 O8 Ho1 95.5(3) . . ?
N14 C23 C24 177.5(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N14X C23X C24X 162(4) . . ?
C23X C24X H24D 109.5 . . ?
C23X C24X H24E 109.5 . . ?
C23X C24X H24F 109.5 . . ?
H24D C24X H24E 109.5 . . ?
H24D C24X H24F 109.5 . . ?
H24E C24X H24F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C5 C6 N5 -0.7(6) . . . . ?
C4 N4 N5 B01A -179.4(4) . . . . ?
C4 N4 N5 C6 -0.5(5) . . . . ?
C5 C4 N4 Fe1 -178.9(4) . . . . ?
C5 C4 N4 N5 0.1(6) . . . . ?
C5 C6 N5 B01A 179.5(5) . . . . ?
C5 C6 N5 N4 0.8(5) . . . . ?
C7 C8 C9 N7 0.4(6) . . . . ?
C7 N6 N7 B01A 179.4(4) . . . . ?
C7 N6 N7 C9 0.3(5) . . . . ?
C8 C7 N6 Fe1 -178.8(3) . . . . ?
C8 C7 N6 N7 -0.1(5) . . . . ?
C8 C9 N7 B01A -179.4(5) . . . . ?
C8 C9 N7 N6 -0.4(5) . . . . ?
C10 C11 C12 N9 -0.7(6) . . . . ?
C10 N8 N9 B01A -177.2(4) . . . . ?
C10 N8 N9 C12 0.2(5) . . . . ?
C11 C10 N8 Fe1 -176.2(4) . . . . ?
C11 C10 N8 N9 -0.7(6) . . . . ?
C11 C12 N9 B01A 177.3(5) . . . . ?
C11 C12 N9 N8 0.3(6) . . . . ?
C13 C14 C15 C16 -1.5(10) . . . . ?
C13 N10 O1 Ho1 88.8(5) . . . . ?
C14 C13 N10 C17 -0.8(8) . . . . ?
C14 C13 N10 O1 180.0(5) . . . . ?
C14 C15 C16 C17 3.0(10) . . . . ?
C15 C16 C17 C18 -179.4(6) . . . . ?
C15 C16 C17 N10 -3.3(9) . . . . ?
C16 C17 C18 C19 55.9(8) . . . . ?
C16 C17 C18 N11 -118.8(6) . . . . ?
C16 C17 N10 C13 2.3(8) . . . . ?
C16 C17 N10 O1 -178.6(5) . . . . ?
C17 C18 C19 C20 -176.7(5) . . . . ?
C17 C18 N11 C22 176.4(5) . . . . ?
C17 C18 N11 O2 -1.3(7) . . . . ?
C17 N10 O1 Ho1 -90.4(5) . . . . ?
C18 C17 N10 C13 178.5(5) . . . . ?
C18 C17 N10 O1 -2.3(7) . . . . ?
C18 C19 C20 C21 1.7(9) . . . . ?
C18 N11 O2 Ho1 -84.8(5) . . . . ?
C19 C18 N11 C22 1.5(8) . . . . ?
C19 C18 N11 O2 -176.2(5) . . . . ?
C19 C20 C21 C22 -0.8(9) . . . . ?
C20 C21 C22 N11 0.2(9) . . . . ?
C21 C22 N11 C18 -0.6(8) . . . . ?
C21 C22 N11 O2 177.1(5) . . . . ?
C22 N11 O2 Ho1 97.4(5) . . . . ?
Fe1 N4 N5 B01A -0.3(5) . . . . ?
Fe1 N4 N5 C6 178.6(3) . . . . ?
Fe1 N6 N7 B01A -1.6(5) . . . . ?
Fe1 N6 N7 C9 179.3(3) . . . . ?
Fe1 N8 N9 B01A -1.0(6) . . . . ?
Fe1 N8 N9 C12 176.5(3) . . . . ?
N4 C4 C5 C6 0.4(6) . . . . ?
N5 B01A N7 C9 123.8(5) . . . . ?
N5 B01A N7 N6 -55.1(6) . . . . ?
N5 B01A N9 C12 -118.6(6) . . . . ?
N5 B01A N9 N8 58.1(5) . . . . ?
N6 C7 C8 C9 -0.2(6) . . . . ?
N7 B01A N5 C6 -122.5(5) . . . . ?
N7 B01A N5 N4 56.1(5) . . . . ?
N7 B01A N9 C12 127.0(5) . . . . ?
N7 B01A N9 N8 -56.3(5) . . . . ?
N8 C10 C11 C12 0.9(6) . . . . ?
N9 B01A N5 C6 124.2(5) . . . . ?
N9 B01A N5 N4 -57.1(5) . . . . ?
N9 B01A N7 C9 -123.3(5) . . . . ?
N9 B01A N7 N6 57.8(5) . . . . ?
N10 C13 C14 C15 0.4(9) . . . . ?
N10 C17 C18 C19 -120.2(6) . . . . ?
N10 C17 C18 N11 65.1(7) . . . . ?
N11 C18 C19 C20 -2.0(8) . . . . ?
O4 N12 O5 Ho1 0.0(4) . . . . ?
O5 N12 O4 Ho1 0.0(5) . . . . ?
O6 N12 O4 Ho1 179.7(4) . . . . ?
O6 N12 O5 Ho1 -179.7(5) . . . . ?
O7 N13 O8 Ho1 -7.6(5) . . . . ?
O8 N13 O7 Ho1 7.5(5) . . . . ?
O9 N13 O7 Ho1 -170.8(5) . . . . ?
O9 N13 O8 Ho1 170.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fetbnno_c2_tw
_database_code_depnum_ccdc_archive 'CCDC 2073772'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi, Romania
Romania
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 B Fe N13 O9 Tb, C2 H3 N'
_chemical_formula_sum            'C24 H23 B Fe N14 O9 Tb'
_chemical_formula_weight         877.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3555 0.8258 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.0808 4.0723 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.221(3)
_cell_length_b                   14.199(3)
_cell_length_c                   13.197(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.93(3)
_cell_angle_gamma                90
_cell_volume                     3226.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.860
_cell_measurement_theta_min      2.321
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5487
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        24.624
_diffrn_reflns_theta_max         24.624
_diffrn_reflns_theta_min         1.831
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4805
_reflns_number_total             5487
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5487
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.038
_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)+(0.0926P)²+23.2828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1543
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.801(3)
 0.199(3)
2. 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
3. Restrained distances
 N14-C23 = N15-C23X
 1.16 with sigma of 0.01
 C23-C24 = C23X-C24X
 1.54 with sigma of 0.01
 N15-C24X
 2.677 with sigma of 0.01
 N11-N15
 3 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(N14) = Uiso(N15)
Uiso(C24) = Uiso(C24X)
Uiso(C23) = Uiso(C23X)
5. Others
 Sof(N14)=Sof(C23)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(N15)=Sof(C23X)=Sof(C24X)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
6.a Riding coordinates:
 O3(H3A,H3B)
6.b Ternary CH refined with riding coordinates:
 B019(H019)
6.c 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), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22)
6.d Idealised Me refined as rotating group:
 C24X(H24A,H24B,H24C), C24(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.71032(2) -0.27339(2) -0.52059(3) 0.01719(15) Uani 1 1 d . . . . .
Fe1 Fe -0.89309(6) -0.45310(7) -0.24346(7) 0.0160(2) Uani 1 1 d . . . . .
O1 O -0.6315(3) -0.2836(4) -0.3690(4) 0.0234(12) Uani 1 1 d . . . . .
O2 O -0.5783(3) -0.2731(4) -0.5680(5) 0.0248(12) Uani 1 1 d . . . . .
O3 O -0.6984(3) -0.2919(5) -0.7013(4) 0.0292(13) Uani 1 1 d . . . . .
H3A H -0.728685 -0.319306 -0.741279 0.044 Uiso 1 1 d R U . . .
H3B H -0.689195 -0.247476 -0.743439 0.044 Uiso 1 1 d R U . . .
O4 O -0.7837(3) -0.4142(4) -0.5932(4) 0.0276(13) Uani 1 1 d . . . . .
O5 O -0.6712(3) -0.4386(4) -0.5223(5) 0.0265(12) Uani 1 1 d . . . . .
O6 O -0.7380(4) -0.5569(5) -0.5854(5) 0.0420(16) Uani 1 1 d . . . . .
O7 O -0.6721(3) -0.1056(4) -0.5201(5) 0.0304(13) Uani 1 1 d . . . . .
O8 O -0.7505(3) -0.1482(4) -0.4020(4) 0.0267(12) Uani 1 1 d . . . . .
O9 O -0.7271(4) 0.0005(5) -0.4248(6) 0.0485(18) Uani 1 1 d . . . . .
N1 N -0.8038(4) -0.3365(5) -0.3994(5) 0.0209(13) Uani 1 1 d . . . . .
N2 N -0.8236(4) -0.3072(5) -0.0952(5) 0.0220(14) Uani 1 1 d . . . . .
N3 N -0.7430(4) -0.5690(6) -0.2223(6) 0.0330(17) Uani 1 1 d . . . . .
N4 N -0.9910(4) -0.3805(4) -0.2511(4) 0.0182(13) Uani 1 1 d . . . . .
N5 N -1.0599(4) -0.4281(5) -0.2531(5) 0.0189(13) Uani 1 1 d . . . . .
N6 N -0.9399(4) -0.5348(4) -0.1404(4) 0.0157(12) Uani 1 1 d . . . . .
N7 N -1.0136(4) -0.5660(5) -0.1537(4) 0.0183(13) Uani 1 1 d . . . . .
N8 N -0.9358(4) -0.5376(5) -0.3480(4) 0.0176(13) Uani 1 1 d . . . . .
N9 N -1.0102(4) -0.5690(4) -0.3425(5) 0.0164(12) Uani 1 1 d . . . . .
N10 N -0.5820(4) -0.3557(5) -0.3629(5) 0.0236(14) Uani 1 1 d . . . . .
N11 N -0.5229(4) -0.2222(4) -0.5233(5) 0.0239(15) Uani 1 1 d D . . . .
N12 N -0.7323(4) -0.4718(5) -0.5673(5) 0.0245(15) Uani 1 1 d . . . . .
N13 N -0.7171(4) -0.0811(5) -0.4477(6) 0.0302(16) Uani 1 1 d . . . . .
C1 C -0.8403(4) -0.3788(5) -0.3425(6) 0.0184(15) Uani 1 1 d . . . . .
C2 C -0.8511(4) -0.3641(6) -0.1475(6) 0.0191(15) Uani 1 1 d . . . . .
C3 C -0.7984(5) -0.5265(5) -0.2310(6) 0.0215(16) Uani 1 1 d . . . . .
C4 C -1.0082(5) -0.2887(6) -0.2546(6) 0.0217(16) Uani 1 1 d . . . . .
H4 H -0.971848 -0.240307 -0.254586 0.026 Uiso 1 1 calc R U . . .
C5 C -1.0872(5) -0.2763(5) -0.2583(6) 0.0233(17) Uani 1 1 d . . . . .
H5 H -1.113802 -0.219349 -0.260786 0.028 Uiso 1 1 calc R U . . .
C6 C -1.1190(5) -0.3651(6) -0.2576(6) 0.0235(16) Uani 1 1 d . . . . .
H6 H -1.171661 -0.379389 -0.259865 0.028 Uiso 1 1 calc R U . . .
C7 C -0.9144(5) -0.5704(5) -0.0517(5) 0.0206(15) Uani 1 1 d . . . . .
H7 H -0.865217 -0.560484 -0.023663 0.025 Uiso 1 1 calc R U . . .
C8 C -0.9720(5) -0.6241(5) -0.0082(6) 0.0233(16) Uani 1 1 d . . . . .
H8 H -0.969433 -0.655967 0.053313 0.028 Uiso 1 1 calc R U . . .
C9 C -1.0335(5) -0.6204(5) -0.0747(6) 0.0210(16) Uani 1 1 d . . . . .
H9 H -1.081051 -0.650407 -0.066770 0.025 Uiso 1 1 calc R U . . .
C10 C -0.9076(4) -0.5708(5) -0.4351(6) 0.0196(15) Uani 1 1 d . . . . .
H10 H -0.857898 -0.559666 -0.458838 0.024 Uiso 1 1 calc R U . . .
C11 C -0.9645(5) -0.6248(5) -0.4848(6) 0.0216(16) Uani 1 1 d . . . . .
H11 H -0.959962 -0.657160 -0.545740 0.026 Uiso 1 1 calc R U . . .
C12 C -1.0282(5) -0.6198(5) -0.4247(6) 0.0192(15) Uani 1 1 d . . . . .
H12 H -1.076228 -0.647203 -0.438717 0.023 Uiso 1 1 calc R U . . .
C13 C -0.5022(5) -0.1397(6) -0.5676(7) 0.0268(17) Uani 1 1 d . . . . .
H13 H -0.528336 -0.119155 -0.625696 0.032 Uiso 1 1 calc R U . . .
C14 C -0.4432(5) -0.0870(6) -0.5270(7) 0.0314(19) Uani 1 1 d . . . . .
H14 H -0.429425 -0.030502 -0.557499 0.038 Uiso 1 1 calc R U . . .
C15 C -0.4040(5) -0.1167(7) -0.4415(7) 0.034(2) Uani 1 1 d . . . . .
H15 H -0.363615 -0.080713 -0.414285 0.041 Uiso 1 1 calc R U . . .
C16 C -0.4248(5) -0.2003(7) -0.3962(7) 0.0302(18) Uani 1 1 d . . . . .
H16 H -0.398716 -0.221197 -0.338199 0.036 Uiso 1 1 calc R U . . .
C17 C -0.4857(5) -0.2532(6) -0.4384(6) 0.0237(16) Uani 1 1 d . . . . .
C18 C -0.5095(5) -0.3458(6) -0.3970(6) 0.0230(16) Uani 1 1 d . . . . .
C19 C -0.4577(5) -0.4226(7) -0.3888(7) 0.035(2) Uani 1 1 d . . . . .
H19 H -0.406792 -0.416578 -0.410404 0.043 Uiso 1 1 calc R U . . .
C20 C -0.4830(6) -0.5062(7) -0.3487(7) 0.038(2) Uani 1 1 d . . . . .
H20 H -0.449292 -0.557221 -0.344141 0.046 Uiso 1 1 calc R U . . .
C21 C -0.5572(5) -0.5148(7) -0.3155(7) 0.034(2) Uani 1 1 d . . . . .
H21 H -0.574133 -0.571698 -0.288835 0.040 Uiso 1 1 calc R U . . .
C22 C -0.6074(5) -0.4388(6) -0.3216(6) 0.0275(18) Uani 1 1 d . . . . .
H22 H -0.657835 -0.443921 -0.297886 0.033 Uiso 1 1 calc R U . . .
B019 B -1.0592(5) -0.5380(6) -0.2513(6) 0.0157(16) Uani 1 1 d . . . . .
H019 H -1.111614 -0.564845 -0.253639 0.019 Uiso 1 1 calc R U . . .
N15 N -0.405(2) -0.271(5) -0.680(3) 0.078(5) Uiso 0.192(18) 1 d D . P A 1
C23X C -0.347(3) -0.269(4) -0.635(5) 0.038(3) Uiso 0.192(18) 1 d D . P A 1
C24X C -0.268(3) -0.246(4) -0.584(5) 0.043(3) Uiso 0.192(18) 1 d D . P A 1
H24A H -0.267004 -0.271485 -0.516438 0.064 Uiso 0.192(18) 1 calc R U P A 1
H24B H -0.261997 -0.178522 -0.580082 0.064 Uiso 0.192(18) 1 calc R U P A 1
H24C H -0.226970 -0.272293 -0.622276 0.064 Uiso 0.192(18) 1 calc R U P A 1
N14 N -0.3670(10) -0.2623(15) -0.6534(15) 0.078(5) Uiso 0.808(18) 1 d D . P A 2
C23 C -0.3098(8) -0.2526(10) -0.6081(10) 0.038(3) Uiso 0.808(18) 1 d D . P A 2
C24 C -0.2381(7) -0.2395(10) -0.5401(11) 0.043(3) Uiso 0.808(18) 1 d D . P A 2
H24D H -0.243820 -0.275805 -0.479339 0.064 Uiso 0.808(18) 1 calc R U P A 2
H24E H -0.232550 -0.174125 -0.522993 0.064 Uiso 0.808(18) 1 calc R U P A 2
H24F H -0.192900 -0.260357 -0.575323 0.064 Uiso 0.808(18) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.404(6) . ?
Tb1 O2 2.367(6) . ?
Tb1 O3 2.412(6) . ?
Tb1 O4 2.545(6) . ?
Tb1 O5 2.441(6) . ?
Tb1 O7 2.472(6) . ?
Tb1 O8 2.475(6) . ?
Tb1 N1 2.457(6) . ?
Tb1 N2 2.454(7) 4 ?
Fe1 N4 1.977(6) . ?
Fe1 N6 1.971(6) . ?
Fe1 N8 1.963(6) . ?
Fe1 C1 1.919(8) . ?
Fe1 C2 1.922(8) . ?
Fe1 C3 1.939(8) . ?
O1 N10 1.333(9) . ?
O2 N11 1.328(9) . ?
O3 H3A 0.8319 . ?
O3 H3B 0.8576 . ?
O4 N12 1.248(9) . ?
O5 N12 1.289(9) . ?
O6 N12 1.236(10) . ?
O7 N13 1.288(9) . ?
O8 N13 1.271(9) . ?
O9 N13 1.209(10) . ?
N1 C1 1.156(10) . ?
N2 C2 1.160(10) . ?
N3 C3 1.134(11) . ?
N4 N5 1.366(9) . ?
N4 C4 1.337(10) . ?
N5 C6 1.355(10) . ?
N5 B019 1.561(10) . ?
N6 N7 1.352(9) . ?
N6 C7 1.342(10) . ?
N7 C9 1.347(10) . ?
N7 B019 1.550(10) . ?
N8 N9 1.359(9) . ?
N8 C10 1.340(10) . ?
N9 C12 1.336(10) . ?
N9 B019 1.544(10) . ?
N10 C18 1.341(11) . ?
N10 C22 1.374(11) . ?
N11 C13 1.359(11) . ?
N11 C17 1.355(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.383(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.399(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.365(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(13) . ?
C17 C18 1.484(12) . ?
C18 C19 1.412(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(13) . ?
C22 H22 0.9300 . ?
B019 H019 0.9800 . ?
N15 C23X 1.157(9) . ?
C23X C24X 1.539(9) . ?
C24X H24A 0.9600 . ?
C24X H24B 0.9600 . ?
C24X H24C 0.9600 . ?
N14 C23 1.153(9) . ?
C23 C24 1.525(9) . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 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 Tb1 O3 139.5(2) . . ?
O1 Tb1 O4 122.42(19) . . ?
O1 Tb1 O5 78.32(19) . . ?
O1 Tb1 O7 84.8(2) . . ?
O1 Tb1 O8 71.16(19) . . ?
O1 Tb1 N1 78.7(2) . . ?
O1 Tb1 N2 142.8(2) . 4 ?
O2 Tb1 O1 71.8(2) . . ?
O2 Tb1 O3 69.0(2) . . ?
O2 Tb1 O4 112.03(18) . . ?
O2 Tb1 O5 74.51(18) . . ?
O2 Tb1 O7 75.07(19) . . ?
O2 Tb1 O8 116.45(19) . . ?
O2 Tb1 N1 144.6(2) . . ?
O2 Tb1 N2 130.8(2) . 4 ?
O3 Tb1 O4 65.89(18) . . ?
O3 Tb1 O5 81.8(2) . . ?
O3 Tb1 O7 94.6(2) . . ?
O3 Tb1 O8 137.2(2) . . ?
O3 Tb1 N1 132.2(2) . . ?
O3 Tb1 N2 74.6(2) . 4 ?
O5 Tb1 O4 51.43(19) . . ?
O5 Tb1 O7 148.54(19) . . ?
O5 Tb1 O8 140.92(19) . . ?
O5 Tb1 N1 80.8(2) . . ?
O5 Tb1 N2 131.4(2) . 4 ?
O7 Tb1 O4 152.8(2) . . ?
O7 Tb1 O8 51.91(19) . . ?
O8 Tb1 O4 131.33(19) . . ?
N1 Tb1 O4 68.41(19) . . ?
N1 Tb1 O7 121.8(2) . . ?
N1 Tb1 O8 69.9(2) . . ?
N2 Tb1 O4 80.1(2) 4 . ?
N2 Tb1 O7 76.2(2) 4 . ?
N2 Tb1 O8 72.0(2) 4 . ?
N2 Tb1 N1 84.6(2) 4 . ?
N6 Fe1 N4 89.1(3) . . ?
N8 Fe1 N4 88.5(3) . . ?
N8 Fe1 N6 88.4(2) . . ?
C1 Fe1 N4 95.2(3) . . ?
C1 Fe1 N6 175.7(3) . . ?
C1 Fe1 N8 91.9(3) . . ?
C1 Fe1 C2 84.9(3) . . ?
C1 Fe1 C3 86.9(3) . . ?
C2 Fe1 N4 90.2(3) . . ?
C2 Fe1 N6 94.9(3) . . ?
C2 Fe1 N8 176.4(3) . . ?
C2 Fe1 C3 89.4(3) . . ?
C3 Fe1 N4 177.7(3) . . ?
C3 Fe1 N6 88.7(3) . . ?
C3 Fe1 N8 92.0(3) . . ?
N10 O1 Tb1 116.6(4) . . ?
N11 O2 Tb1 124.8(4) . . ?
Tb1 O3 H3A 128.0 . . ?
Tb1 O3 H3B 125.5 . . ?
H3A O3 H3B 93.1 . . ?
N12 O4 Tb1 93.8(4) . . ?
N12 O5 Tb1 97.6(4) . . ?
N13 O7 Tb1 95.7(4) . . ?
N13 O8 Tb1 96.0(4) . . ?
C1 N1 Tb1 169.0(6) . . ?
C2 N2 Tb1 151.4(6) . 4_556 ?
N5 N4 Fe1 118.9(5) . . ?
C4 N4 Fe1 134.3(6) . . ?
C4 N4 N5 106.8(6) . . ?
N4 N5 B019 119.2(6) . . ?
C6 N5 N4 109.0(6) . . ?
C6 N5 B019 131.8(7) . . ?
N7 N6 Fe1 119.8(5) . . ?
C7 N6 Fe1 133.8(5) . . ?
C7 N6 N7 106.5(6) . . ?
N6 N7 B019 119.1(6) . . ?
C9 N7 N6 109.7(6) . . ?
C9 N7 B019 131.2(7) . . ?
N9 N8 Fe1 120.3(4) . . ?
C10 N8 Fe1 133.0(5) . . ?
C10 N8 N9 106.6(6) . . ?
N8 N9 B019 118.5(6) . . ?
C12 N9 N8 109.9(6) . . ?
C12 N9 B019 131.6(6) . . ?
O1 N10 C18 119.7(7) . . ?
O1 N10 C22 118.4(7) . . ?
C18 N10 C22 121.8(7) . . ?
O2 N11 C13 118.0(7) . . ?
O2 N11 C17 121.1(7) . . ?
C17 N11 C13 120.8(7) . . ?
O4 N12 O5 117.2(6) . . ?
O6 N12 O4 122.2(7) . . ?
O6 N12 O5 120.6(7) . . ?
O8 N13 O7 115.6(7) . . ?
O9 N13 O7 122.2(7) . . ?
O9 N13 O8 122.2(7) . . ?
N1 C1 Fe1 175.3(7) . . ?
N2 C2 Fe1 175.3(6) . . ?
N3 C3 Fe1 179.0(8) . . ?
N4 C4 H4 124.9 . . ?
N4 C4 C5 110.2(7) . . ?
C5 C4 H4 124.9 . . ?
C4 C5 H5 127.0 . . ?
C4 C5 C6 106.0(7) . . ?
C6 C5 H5 127.0 . . ?
N5 C6 C5 107.9(7) . . ?
N5 C6 H6 126.1 . . ?
C5 C6 H6 126.1 . . ?
N6 C7 H7 125.0 . . ?
N6 C7 C8 110.0(7) . . ?
C8 C7 H7 125.0 . . ?
C7 C8 H8 127.3 . . ?
C9 C8 C7 105.4(7) . . ?
C9 C8 H8 127.3 . . ?
N7 C9 C8 108.3(7) . . ?
N7 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
N8 C10 H10 125.2 . . ?
N8 C10 C11 109.6(7) . . ?
C11 C10 H10 125.2 . . ?
C10 C11 H11 127.4 . . ?
C12 C11 C10 105.2(7) . . ?
C12 C11 H11 127.4 . . ?
N9 C12 C11 108.8(7) . . ?
N9 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
N11 C13 H13 119.9 . . ?
N11 C13 C14 120.2(8) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(8) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(9) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(9) . . ?
C17 C16 H16 120.4 . . ?
N11 C17 C16 119.7(8) . . ?
N11 C17 C18 117.5(7) . . ?
C16 C17 C18 122.7(8) . . ?
N10 C18 C17 118.7(7) . . ?
N10 C18 C19 118.9(8) . . ?
C19 C18 C17 122.3(8) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(8) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(9) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(9) . . ?
C22 C21 H21 120.0 . . ?
N10 C22 C21 119.3(8) . . ?
N10 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
N5 B019 H019 112.4 . . ?
N7 B019 N5 105.8(6) . . ?
N7 B019 H019 112.4 . . ?
N9 B019 N5 106.1(6) . . ?
N9 B019 N7 107.4(6) . . ?
N9 B019 H019 112.4 . . ?
N15 C23X C24X 169(5) . . ?
C23X C24X H24A 109.5 . . ?
C23X C24X H24B 109.5 . . ?
C23X C24X H24C 109.5 . . ?
H24A C24X H24B 109.5 . . ?
H24A C24X H24C 109.5 . . ?
H24B C24X H24C 109.5 . . ?
N14 C23 C24 175.2(17) . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24E 109.5 . . ?
C23 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 N10 C18 90.6(7) . . . . ?
Tb1 O1 N10 C22 -89.2(7) . . . . ?
Tb1 O2 N11 C13 -98.4(7) . . . . ?
Tb1 O2 N11 C17 84.1(8) . . . . ?
Tb1 O4 N12 O5 -1.2(6) . . . . ?
Tb1 O4 N12 O6 -179.6(7) . . . . ?
Tb1 O5 N12 O4 1.2(7) . . . . ?
Tb1 O5 N12 O6 179.7(6) . . . . ?
Tb1 O7 N13 O8 8.7(7) . . . . ?
Tb1 O7 N13 O9 -171.1(8) . . . . ?
Tb1 O8 N13 O7 -8.7(7) . . . . ?
Tb1 O8 N13 O9 171.1(8) . . . . ?
Fe1 N4 N5 C6 179.6(5) . . . . ?
Fe1 N4 N5 B019 -1.2(8) . . . . ?
Fe1 N4 C4 C5 -179.3(5) . . . . ?
Fe1 N6 N7 C9 179.9(5) . . . . ?
Fe1 N6 N7 B019 1.2(8) . . . . ?
Fe1 N6 C7 C8 179.6(5) . . . . ?
Fe1 N8 N9 C12 175.7(5) . . . . ?
Fe1 N8 N9 B019 -1.2(8) . . . . ?
Fe1 N8 C10 C11 -176.3(5) . . . . ?
O1 N10 C18 C17 1.7(11) . . . . ?
O1 N10 C18 C19 179.2(7) . . . . ?
O1 N10 C22 C21 179.3(7) . . . . ?
O2 N11 C13 C14 -177.2(7) . . . . ?
O2 N11 C17 C16 176.7(7) . . . . ?
O2 N11 C17 C18 -0.1(11) . . . . ?
N4 N5 C6 C5 -0.2(8) . . . . ?
N4 N5 B019 N7 57.6(8) . . . . ?
N4 N5 B019 N9 -56.3(8) . . . . ?
N4 C4 C5 C6 -0.4(9) . . . . ?
N5 N4 C4 C5 0.3(8) . . . . ?
N6 N7 C9 C8 0.6(8) . . . . ?
N6 N7 B019 N5 -57.7(8) . . . . ?
N6 N7 B019 N9 55.3(8) . . . . ?
N6 C7 C8 C9 0.6(8) . . . . ?
N7 N6 C7 C8 -0.2(8) . . . . ?
N8 N9 C12 C11 1.7(8) . . . . ?
N8 N9 B019 N5 57.6(8) . . . . ?
N8 N9 B019 N7 -55.2(8) . . . . ?
N8 C10 C11 C12 1.7(9) . . . . ?
N9 N8 C10 C11 -0.7(8) . . . . ?
N10 C18 C19 C20 1.7(14) . . . . ?
N11 C13 C14 C15 0.2(13) . . . . ?
N11 C17 C18 N10 -64.2(10) . . . . ?
N11 C17 C18 C19 118.4(9) . . . . ?
C4 N4 N5 C6 -0.1(8) . . . . ?
C4 N4 N5 B019 179.2(6) . . . . ?
C4 C5 C6 N5 0.3(9) . . . . ?
C6 N5 B019 N7 -123.4(8) . . . . ?
C6 N5 B019 N9 122.8(8) . . . . ?
C7 N6 N7 C9 -0.2(8) . . . . ?
C7 N6 N7 B019 -179.0(6) . . . . ?
C7 C8 C9 N7 -0.7(8) . . . . ?
C9 N7 B019 N5 123.9(8) . . . . ?
C9 N7 B019 N9 -123.1(8) . . . . ?
C10 N8 N9 C12 -0.6(8) . . . . ?
C10 N8 N9 B019 -177.4(6) . . . . ?
C10 C11 C12 N9 -2.0(9) . . . . ?
C12 N9 B019 N5 -118.4(8) . . . . ?
C12 N9 B019 N7 128.8(8) . . . . ?
C13 N11 C17 C16 -0.7(12) . . . . ?
C13 N11 C17 C18 -177.5(7) . . . . ?
C13 C14 C15 C16 -0.4(13) . . . . ?
C14 C15 C16 C17 0.0(13) . . . . ?
C15 C16 C17 N11 0.6(12) . . . . ?
C15 C16 C17 C18 177.2(8) . . . . ?
C16 C17 C18 N10 119.1(9) . . . . ?
C16 C17 C18 C19 -58.3(12) . . . . ?
C17 N11 C13 C14 0.3(12) . . . . ?
C17 C18 C19 C20 179.2(9) . . . . ?
C18 N10 C22 C21 -0.5(12) . . . . ?
C18 C19 C20 C21 -1.0(15) . . . . ?
C19 C20 C21 C22 -0.4(15) . . . . ?
C20 C21 C22 N10 1.2(13) . . . . ?
C22 N10 C18 C17 -178.5(7) . . . . ?
C22 N10 C18 C19 -1.0(12) . . . . ?
B019 N5 C6 C5 -179.3(7) . . . . ?
B019 N7 C9 C8 179.1(7) . . . . ?
B019 N9 C12 C11 178.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.801(3)
2 0.199(3)

####################################################################### 
# 
# 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_fegdnno_c2_tw
_database_code_depnum_ccdc_archive 'CCDC 2073773'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi, Romania
Romania
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 B Fe Gd N13 O9, C2 H3 N'
_chemical_formula_sum            'C24 H23 B Fe Gd N14 O9'
_chemical_formula_weight         875.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3555 0.8258 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd 0.0964 4.1627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.244(3)
_cell_length_b                   14.193(3)
_cell_length_c                   13.216(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.93(3)
_cell_angle_gamma                90
_cell_volume                     3234.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.765
_cell_measurement_theta_min      2.513
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5653
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.624
_diffrn_reflns_theta_max         24.624
_diffrn_reflns_theta_min         1.163
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4940
_reflns_number_total             5653
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.517
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5653
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.037
_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)+(0.0809P)²+36.7555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1710
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.840(3)
 0.160(3)
2. 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
3. Restrained distances
 N14X-C23X = N14-C23
 1.17 with sigma of 0.01
 C24X-C23X = C24-C23
 1.54 with sigma of 0.01
 N14-C24
 2.677 with sigma of 0.01
 N14X-C24X
 2.677 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C24) = Uiso(C24X)
Uiso(C23) = Uiso(C23X)
Uiso(N14) = Uiso(N14X)
5. Others
 Sof(C23X)=Sof(C24X)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(N14X)=1-FVAR(1)
 Sof(C23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(N14)=FVAR(1)
6.a Riding coordinates:
 O3(H3A,H3B), C24(H24A,H24B,H24C), C24X(H24D,H24E,H24F)
6.b Ternary CH refined with riding coordinates:
 B017(H017)
6.c 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), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B017 B 1.0591(6) 0.4631(7) 0.7509(7) 0.024(2) Uani 1 1 d . . . . .
H017 H 1.111588 0.436661 0.753040 0.028 Uiso 1 1 calc R U . . .
C1 C 0.8515(5) 0.6356(7) 0.6478(6) 0.0252(18) Uani 1 1 d . . . . .
C2 C 0.8411(5) 0.6202(6) 0.8419(6) 0.0239(18) Uani 1 1 d . . . . .
C3 C 0.7984(5) 0.4739(6) 0.7313(6) 0.0266(19) Uani 1 1 d . . . . .
C4 C 1.0076(6) 0.7103(6) 0.7549(6) 0.0253(18) Uani 1 1 d . . . . .
H4 H 0.970741 0.758147 0.754548 0.030 Uiso 1 1 calc R U . . .
C5 C 1.0871(6) 0.7239(6) 0.7585(6) 0.030(2) Uani 1 1 d . . . . .
H5 H 1.113560 0.780956 0.761277 0.036 Uiso 1 1 calc R U . . .
C6 C 1.1187(5) 0.6341(7) 0.7572(6) 0.0275(19) Uani 1 1 d . . . . .
H6 H 1.171252 0.619426 0.758651 0.033 Uiso 1 1 calc R U . . .
C7 C 0.9143(5) 0.4292(7) 0.5515(6) 0.0276(19) Uani 1 1 d . . . . .
H7 H 0.865258 0.439585 0.523423 0.033 Uiso 1 1 calc R U . . .
C8 C 0.9716(6) 0.3759(6) 0.5090(6) 0.0289(19) Uani 1 1 d . . . . .
H8 H 0.968836 0.343853 0.447604 0.035 Uiso 1 1 calc R U . . .
C9 C 1.0333(5) 0.3791(6) 0.5745(6) 0.0255(18) Uani 1 1 d . . . . .
H9 H 1.080685 0.349169 0.566042 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9077(5) 0.4282(6) 0.9355(6) 0.0262(18) Uani 1 1 d . . . . .
H10 H 0.857854 0.438593 0.958981 0.031 Uiso 1 1 calc R U . . .
C11 C 0.9646(6) 0.3751(6) 0.9848(6) 0.0268(18) Uani 1 1 d . . . . .
H11 H 0.960417 0.342956 1.045820 0.032 Uiso 1 1 calc R U . . .
C12 C 1.0281(5) 0.3802(6) 0.9245(6) 0.0245(18) Uani 1 1 d . . . . .
H12 H 1.076063 0.352779 0.938609 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6070(6) 0.9393(7) 0.3216(7) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.657511 0.944310 0.298695 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5573(7) 1.0151(8) 0.3143(8) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.574000 1.071293 0.285816 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4828(7) 1.0072(9) 0.3494(8) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.449411 1.058590 0.346427 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4583(7) 0.9235(8) 0.3885(8) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.407377 0.917401 0.409841 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5097(5) 0.8457(7) 0.3971(7) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.4855(6) 0.7538(7) 0.4378(7) 0.031(2) Uani 1 1 d . . . . .
C19 C 0.4255(6) 0.7025(8) 0.3965(8) 0.038(2) Uani 1 1 d . . . . .
H19 H 0.399227 0.724559 0.339167 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4039(6) 0.6179(8) 0.4401(8) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.363774 0.582393 0.411778 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4425(6) 0.5869(8) 0.5258(9) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.428272 0.530557 0.556229 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5019(6) 0.6396(7) 0.5661(8) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.528088 0.618607 0.623833 0.045 Uiso 1 1 calc R U . . .
Fe1 Fe 0.89328(7) 0.54644(9) 0.74360(8) 0.0213(3) Uani 1 1 d . . . . .
Gd1 Gd 0.71038(2) 0.77332(3) 0.52052(3) 0.02329(17) Uani 1 1 d . . . . .
N1 N 0.8238(4) 0.6907(6) 0.5958(5) 0.0282(16) Uani 1 1 d . . . . .
N2 N 0.8040(5) 0.6632(6) 0.8987(5) 0.0281(16) Uani 1 1 d . . . . .
N3 N 0.7435(5) 0.4313(7) 0.7226(6) 0.040(2) Uani 1 1 d . . . . .
N4 N 0.9918(4) 0.6186(5) 0.7519(5) 0.0204(14) Uani 1 1 d . . . . .
N5 N 1.0598(4) 0.5718(5) 0.7533(5) 0.0243(15) Uani 1 1 d . . . . .
N6 N 0.9406(4) 0.4644(5) 0.6409(5) 0.0227(15) Uani 1 1 d . . . . .
N7 N 1.0135(4) 0.4334(5) 0.6537(5) 0.0225(15) Uani 1 1 d . . . . .
N8 N 0.9363(4) 0.4627(5) 0.8476(5) 0.0247(15) Uani 1 1 d . . . . .
N9 N 1.0106(4) 0.4307(5) 0.8422(5) 0.0210(14) Uani 1 1 d . . . . .
N10 N 0.5817(5) 0.8570(6) 0.3624(6) 0.0322(18) Uani 1 1 d . . . . .
N11 N 0.5228(5) 0.7218(5) 0.5227(6) 0.0283(16) Uani 1 1 d . . . . .
N12 N 0.7322(5) 0.9724(6) 0.5681(6) 0.0339(18) Uani 1 1 d . . . . .
N13 N 0.7169(5) 0.5803(6) 0.4466(7) 0.040(2) Uani 1 1 d . . . . .
O1 O 0.6310(4) 0.7844(5) 0.3689(4) 0.0291(14) Uani 1 1 d . . . . .
O2 O 0.5776(4) 0.7731(4) 0.5678(5) 0.0314(15) Uani 1 1 d . . . . .
O3 O 0.6980(4) 0.7921(6) 0.7025(5) 0.0398(17) Uani 1 1 d . . . . .
H3A H 0.691681 0.745438 0.741513 0.060 Uiso 1 1 d R U . . .
H3B H 0.727211 0.830038 0.735443 0.060 Uiso 1 1 d R U . . .
O4 O 0.6723(4) 0.9394(5) 0.5222(5) 0.0341(15) Uani 1 1 d . . . . .
O5 O 0.7832(4) 0.9147(5) 0.5932(5) 0.0356(15) Uani 1 1 d . . . . .
O6 O 0.7380(5) 1.0570(6) 0.5850(6) 0.052(2) Uani 1 1 d . . . . .
O7 O 0.7503(4) 0.6476(5) 0.4018(5) 0.0346(15) Uani 1 1 d . . . . .
O8 O 0.6718(4) 0.6046(5) 0.5193(6) 0.0392(16) Uani 1 1 d . . . . .
O9 O 0.7272(6) 0.4977(6) 0.4251(8) 0.061(2) Uani 1 1 d . . . . .
C23 C 0.3106(8) 0.7513(13) 0.6074(13) 0.058(4) Uiso 0.862(19) 1 d D . P A 1
C24 C 0.2384(8) 0.7400(13) 0.5403(14) 0.061(4) Uiso 0.862(19) 1 d D . P A 1
H24A H 0.247236 0.764814 0.473886 0.092 Uiso 0.862(19) 1 d R U P A 1
H24B H 0.197016 0.774394 0.571166 0.092 Uiso 0.862(19) 1 d R U P A 1
H24C H 0.224426 0.674714 0.535236 0.092 Uiso 0.862(19) 1 d R U P A 1
N14 N 0.3678(9) 0.7632(13) 0.6521(13) 0.084(5) Uiso 0.862(19) 1 d D . P A 1
C23X C 0.263(6) 0.746(5) 0.579(6) 0.058(4) Uiso 0.138(19) 1 d D . P A 2
C24X C 0.219(6) 0.743(7) 0.477(6) 0.061(4) Uiso 0.138(19) 1 d D . P A 2
H24D H 0.247951 0.723311 0.419367 0.092 Uiso 0.138(19) 1 d R U P A 2
H24E H 0.194001 0.802352 0.461947 0.092 Uiso 0.138(19) 1 d R U P A 2
H24F H 0.179871 0.696772 0.491197 0.092 Uiso 0.138(19) 1 d R U P A 2
N14X N 0.294(7) 0.722(7) 0.654(7) 0.084(5) Uiso 0.138(19) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B017 H017 0.9800 . ?
B017 N5 1.543(12) . ?
B017 N7 1.553(12) . ?
B017 N9 1.549(11) . ?
C1 Fe1 1.922(9) . ?
C1 N1 1.141(12) . ?
C2 Fe1 1.905(9) . ?
C2 N2 1.167(12) . ?
C3 Fe1 1.938(9) . ?
C3 N3 1.128(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(15) . ?
C4 N4 1.331(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(13) . ?
C6 H6 0.9300 . ?
C6 N5 1.346(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(13) . ?
C7 N6 1.353(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.361(14) . ?
C9 H9 0.9300 . ?
C9 N7 1.348(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(13) . ?
C10 N8 1.361(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(13) . ?
C12 H12 0.9300 . ?
C12 N9 1.332(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(16) . ?
C13 N10 1.360(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.419(15) . ?
C17 C18 1.474(14) . ?
C17 N10 1.341(12) . ?
C18 C19 1.371(15) . ?
C18 N11 1.362(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(16) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(15) . ?
C22 H22 0.9300 . ?
C22 N11 1.351(13) . ?
Fe1 N4 1.985(7) . ?
Fe1 N6 1.975(7) . ?
Fe1 N8 1.955(7) . ?
Gd1 N1 2.475(8) . ?
Gd1 N2 2.469(7) 4_575 ?
Gd1 O1 2.413(6) . ?
Gd1 O2 2.382(6) . ?
Gd1 O3 2.433(7) . ?
Gd1 O4 2.447(7) . ?
Gd1 O5 2.547(7) . ?
Gd1 O7 2.480(7) . ?
Gd1 O8 2.485(7) . ?
N4 N5 1.348(10) . ?
N6 N7 1.341(10) . ?
N8 N9 1.362(10) . ?
N10 O1 1.338(10) . ?
N11 O2 1.327(10) . ?
N12 O4 1.278(11) . ?
N12 O5 1.243(11) . ?
N12 O6 1.225(12) . ?
N13 O7 1.267(11) . ?
N13 O8 1.294(11) . ?
N13 O9 1.219(12) . ?
O3 H3A 0.8475 . ?
O3 H3B 0.8520 . ?
C23 C24 1.526(8) . ?
C23 N14 1.153(8) . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9599 . ?
C23X C24X 1.541(10) . ?
C23X N14X 1.172(10) . ?
C24X H24D 0.9600 . ?
C24X H24E 0.9599 . ?
C24X H24F 0.9599 . ?

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
N5 B017 H017 112.0 . . ?
N5 B017 N7 106.9(7) . . ?
N5 B017 N9 106.6(7) . . ?
N7 B017 H017 112.0 . . ?
N9 B017 H017 112.0 . . ?
N9 B017 N7 107.0(7) . . ?
N1 C1 Fe1 175.6(7) . . ?
N2 C2 Fe1 174.9(8) . . ?
N3 C3 Fe1 178.9(8) . . ?
C5 C4 H4 125.1 . . ?
N4 C4 H4 125.1 . . ?
N4 C4 C5 109.9(8) . . ?
C4 C5 H5 127.5 . . ?
C4 C5 C6 105.1(8) . . ?
C6 C5 H5 127.5 . . ?
C5 C6 H6 126.0 . . ?
N5 C6 C5 107.9(8) . . ?
N5 C6 H6 126.0 . . ?
C8 C7 H7 125.4 . . ?
N6 C7 H7 125.4 . . ?
N6 C7 C8 109.2(8) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 C7 106.3(8) . . ?
C9 C8 H8 126.9 . . ?
C8 C9 H9 126.0 . . ?
N7 C9 C8 108.0(8) . . ?
N7 C9 H9 126.0 . . ?
C11 C10 H10 125.3 . . ?
N8 C10 H10 125.3 . . ?
N8 C10 C11 109.3(8) . . ?
C10 C11 H11 127.4 . . ?
C12 C11 C10 105.3(7) . . ?
C12 C11 H11 127.4 . . ?
C11 C12 H12 125.3 . . ?
N9 C12 C11 109.4(8) . . ?
N9 C12 H12 125.3 . . ?
C14 C13 H13 120.2 . . ?
N10 C13 H13 120.2 . . ?
N10 C13 C14 119.7(10) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(10) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(11) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(10) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 122.5(9) . . ?
N10 C17 C16 117.4(9) . . ?
N10 C17 C18 120.0(9) . . ?
C19 C18 C17 122.7(9) . . ?
N11 C18 C17 117.6(9) . . ?
N11 C18 C19 119.7(9) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(10) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(10) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(10) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.7 . . ?
N11 C22 C21 120.7(10) . . ?
N11 C22 H22 119.7 . . ?
C1 Fe1 C3 89.3(4) . . ?
C1 Fe1 N4 90.4(3) . . ?
C1 Fe1 N6 95.2(3) . . ?
C1 Fe1 N8 176.1(3) . . ?
C2 Fe1 C1 84.9(3) . . ?
C2 Fe1 C3 86.7(4) . . ?
C2 Fe1 N4 95.3(3) . . ?
C2 Fe1 N6 175.9(3) . . ?
C2 Fe1 N8 91.9(3) . . ?
C3 Fe1 N4 178.0(3) . . ?
C3 Fe1 N6 89.2(3) . . ?
C3 Fe1 N8 92.6(3) . . ?
N6 Fe1 N4 88.8(3) . . ?
N8 Fe1 N4 87.7(3) . . ?
N8 Fe1 N6 88.2(3) . . ?
N1 Gd1 O5 80.8(2) . . ?
N1 Gd1 O7 71.8(2) . . ?
N1 Gd1 O8 75.9(3) . . ?
N2 Gd1 N1 85.1(3) 4_575 . ?
N2 Gd1 O5 68.6(2) 4_575 . ?
N2 Gd1 O7 70.0(2) 4_575 . ?
N2 Gd1 O8 121.7(2) 4_575 . ?
O1 Gd1 N1 143.0(2) . . ?
O1 Gd1 N2 78.6(2) . 4_575 ?
O1 Gd1 O3 139.1(2) . . ?
O1 Gd1 O4 78.2(2) . . ?
O1 Gd1 O5 122.1(2) . . ?
O1 Gd1 O7 71.4(2) . . ?
O1 Gd1 O8 84.8(2) . . ?
O2 Gd1 N1 130.5(2) . . ?
O2 Gd1 N2 144.4(2) . 4_575 ?
O2 Gd1 O1 71.5(2) . . ?
O2 Gd1 O3 68.9(2) . . ?
O2 Gd1 O4 74.9(2) . . ?
O2 Gd1 O5 111.8(2) . . ?
O2 Gd1 O7 116.3(2) . . ?
O2 Gd1 O8 75.1(2) . . ?
O3 Gd1 N1 74.7(3) . . ?
O3 Gd1 N2 132.4(2) . 4_575 ?
O3 Gd1 O4 81.8(2) . . ?
O3 Gd1 O5 65.9(2) . . ?
O3 Gd1 O7 137.2(2) . . ?
O3 Gd1 O8 94.8(2) . . ?
O4 Gd1 N1 131.5(2) . . ?
O4 Gd1 N2 80.4(2) . 4_575 ?
O4 Gd1 O5 50.8(2) . . ?
O4 Gd1 O7 140.9(2) . . ?
O4 Gd1 O8 148.9(2) . . ?
O7 Gd1 O5 131.7(2) . . ?
O7 Gd1 O8 51.7(2) . . ?
O8 Gd1 O5 153.1(2) . . ?
C1 N1 Gd1 152.6(7) . . ?
C2 N2 Gd1 169.0(7) . 4_576 ?
C4 N4 Fe1 132.9(6) . . ?
C4 N4 N5 107.7(7) . . ?
N5 N4 Fe1 119.4(5) . . ?
C6 N5 B017 131.5(8) . . ?
C6 N5 N4 109.4(7) . . ?
N4 N5 B017 119.0(7) . . ?
C7 N6 Fe1 133.0(6) . . ?
N7 N6 C7 106.8(7) . . ?
N7 N6 Fe1 120.2(5) . . ?
C9 N7 B017 131.8(8) . . ?
N6 N7 B017 118.5(6) . . ?
N6 N7 C9 109.7(7) . . ?
C10 N8 Fe1 132.8(6) . . ?
C10 N8 N9 106.2(7) . . ?
N9 N8 Fe1 120.9(5) . . ?
C12 N9 B017 132.6(8) . . ?
C12 N9 N8 109.8(7) . . ?
N8 N9 B017 117.5(7) . . ?
C17 N10 C13 122.9(9) . . ?
O1 N10 C13 118.7(8) . . ?
O1 N10 C17 118.4(8) . . ?
C22 N11 C18 120.7(9) . . ?
O2 N11 C18 120.7(8) . . ?
O2 N11 C22 118.5(8) . . ?
O5 N12 O4 116.6(8) . . ?
O6 N12 O4 120.6(9) . . ?
O6 N12 O5 122.8(9) . . ?
O7 N13 O8 115.4(8) . . ?
O9 N13 O7 123.2(9) . . ?
O9 N13 O8 121.4(9) . . ?
N10 O1 Gd1 117.0(5) . . ?
N11 O2 Gd1 124.3(5) . . ?
Gd1 O3 H3A 122.0 . . ?
Gd1 O3 H3B 120.9 . . ?
H3A O3 H3B 105.3 . . ?
N12 O4 Gd1 98.2(5) . . ?
N12 O5 Gd1 94.4(5) . . ?
N13 O7 Gd1 96.6(5) . . ?
N13 O8 Gd1 95.6(5) . . ?
N14 C23 C24 175(2) . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 107.8 . . ?
C23 C24 H24C 110.0 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N14X C23X C24X 161(4) . . ?
C23X C24X H24D 116.1 . . ?
C23X C24X H24E 111.3 . . ?
C23X C24X H24F 100.5 . . ?
H24D C24X H24E 109.5 . . ?
H24D C24X H24F 109.5 . . ?
H24E C24X H24F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C5 C6 N5 -0.2(9) . . . . ?
C4 N4 N5 B017 179.7(7) . . . . ?
C4 N4 N5 C6 0.0(8) . . . . ?
C5 C4 N4 Fe1 -178.8(6) . . . . ?
C5 C4 N4 N5 -0.1(9) . . . . ?
C5 C6 N5 B017 -179.5(8) . . . . ?
C5 C6 N5 N4 0.1(9) . . . . ?
C7 C8 C9 N7 -0.4(9) . . . . ?
C7 N6 N7 B017 179.9(7) . . . . ?
C7 N6 N7 C9 -0.4(9) . . . . ?
C8 C7 N6 Fe1 179.5(6) . . . . ?
C8 C7 N6 N7 0.2(10) . . . . ?
C8 C9 N7 B017 -179.9(8) . . . . ?
C8 C9 N7 N6 0.5(9) . . . . ?
C10 C11 C12 N9 -1.8(10) . . . . ?
C10 N8 N9 B017 -177.4(7) . . . . ?
C10 N8 N9 C12 -1.4(9) . . . . ?
C11 C10 N8 Fe1 -176.6(6) . . . . ?
C11 C10 N8 N9 0.3(10) . . . . ?
C11 C12 N9 B017 177.1(8) . . . . ?
C11 C12 N9 N8 2.0(10) . . . . ?
C13 C14 C15 C16 -1.8(16) . . . . ?
C13 N10 O1 Gd1 89.0(8) . . . . ?
C14 C13 N10 C17 -0.3(14) . . . . ?
C14 C13 N10 O1 -179.9(8) . . . . ?
C14 C15 C16 C17 2.5(17) . . . . ?
C15 C16 C17 C18 -179.3(10) . . . . ?
C15 C16 C17 N10 -2.0(15) . . . . ?
C16 C17 C18 C19 58.1(14) . . . . ?
C16 C17 C18 N11 -118.9(10) . . . . ?
C16 C17 N10 C13 0.9(14) . . . . ?
C16 C17 N10 O1 -179.5(8) . . . . ?
C17 C18 C19 C20 -178.0(9) . . . . ?
C17 C18 N11 C22 177.8(8) . . . . ?
C17 C18 N11 O2 1.5(12) . . . . ?
C17 N10 O1 Gd1 -90.7(8) . . . . ?
C18 C17 N10 C13 178.3(8) . . . . ?
C18 C17 N10 O1 -2.1(13) . . . . ?
C18 C19 C20 C21 1.0(15) . . . . ?
C18 N11 O2 Gd1 -85.1(9) . . . . ?
C19 C18 N11 C22 0.7(14) . . . . ?
C19 C18 N11 O2 -175.6(8) . . . . ?
C19 C20 C21 C22 -0.6(16) . . . . ?
C20 C21 C22 N11 0.3(15) . . . . ?
C21 C22 N11 C18 -0.3(14) . . . . ?
C21 C22 N11 O2 176.1(9) . . . . ?
C22 N11 O2 Gd1 98.5(8) . . . . ?
Fe1 N4 N5 B017 -1.4(9) . . . . ?
Fe1 N4 N5 C6 178.8(5) . . . . ?
Fe1 N6 N7 B017 0.5(10) . . . . ?
Fe1 N6 N7 C9 -179.9(5) . . . . ?
Fe1 N8 N9 B017 0.0(10) . . . . ?
Fe1 N8 N9 C12 175.9(6) . . . . ?
N4 C4 C5 C6 0.2(9) . . . . ?
N5 B017 N7 C9 123.3(9) . . . . ?
N5 B017 N7 N6 -57.2(9) . . . . ?
N5 B017 N9 C12 -117.5(10) . . . . ?
N5 B017 N9 N8 57.3(9) . . . . ?
N6 C7 C8 C9 0.1(10) . . . . ?
N7 B017 N5 C6 -122.7(9) . . . . ?
N7 B017 N5 N4 57.7(9) . . . . ?
N7 B017 N9 C12 128.4(9) . . . . ?
N7 B017 N9 N8 -56.8(9) . . . . ?
N8 C10 C11 C12 0.9(10) . . . . ?
N9 B017 N5 C6 123.1(9) . . . . ?
N9 B017 N5 N4 -56.5(9) . . . . ?
N9 B017 N7 C9 -122.8(9) . . . . ?
N9 B017 N7 N6 56.7(9) . . . . ?
N10 C13 C14 C15 0.7(15) . . . . ?
N10 C17 C18 C19 -119.2(11) . . . . ?
N10 C17 C18 N11 63.8(12) . . . . ?
N11 C18 C19 C20 -1.0(14) . . . . ?
O4 N12 O5 Gd1 0.1(7) . . . . ?
O5 N12 O4 Gd1 -0.1(8) . . . . ?
O6 N12 O4 Gd1 179.3(7) . . . . ?
O6 N12 O5 Gd1 -179.3(8) . . . . ?
O7 N13 O8 Gd1 -8.4(8) . . . . ?
O8 N13 O7 Gd1 8.5(8) . . . . ?
O9 N13 O7 Gd1 -169.9(9) . . . . ?
O9 N13 O8 Gd1 170.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.840(3)
2 0.160(3)

