# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_0904lsj12_0m
_database_code_depnum_ccdc_archive 'CCDC 2278644'
loop_
_audit_author_name
_audit_author_address
'Sihuai Chen'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2023-07-03 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H72 Dy2 Fe4 N10 O28, 4(C H4 O)'
_chemical_formula_sum            'C34 H88 Dy2 Fe4 N10 O32'
_chemical_formula_weight         1697.54
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.053(12)
_cell_length_b                   11.220(12)
_cell_length_c                   13.170(14)
_cell_angle_alpha                80.21(3)
_cell_angle_beta                 80.56(3)
_cell_angle_gamma                75.51(3)
_cell_volume                     1546(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5919
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.393
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.7827.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41831
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.956
_diffrn_reflns_theta_max         24.956
_diffrn_reflns_theta_min         2.554
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4472
_reflns_number_total             5371
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5371
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0090P)²+4.3226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0632
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Dy1-H8A \\sim Dy1-H8B
 with sigma of 0.02
3.a Free rotating group:
 O8(H8A,H8B)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B), C4(H4A,H4B), C2(H2A,H2B), C6(H6A,H6B), C5(H5A,
 H5B), C9(H9A,H9B), C18(H18A,H18B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,
 H12B), C14(H14A,H14B)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C8(H8C,H8D,H8E), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C)
3.d Idealised tetrahedral OH refined as rotating group:
 O16(H16), O15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.55608(2) 0.35620(2) 0.10416(2) 0.02843(8) Uani 1 1 d D . . . .
Fe1 Fe 0.44266(6) 0.65914(6) 0.16032(5) 0.02482(16) Uani 1 1 d . . . . .
Fe2 Fe 0.19235(6) 0.79813(6) 0.29455(5) 0.02927(17) Uani 1 1 d . . . . .
O2 O 0.5608(3) 0.5012(3) 0.2053(2) 0.0308(8) Uani 1 1 d . . . . .
O7 O 0.3949(3) 0.5492(3) 0.0718(2) 0.0262(8) Uani 1 1 d . . . . .
O1 O 0.5251(3) 0.7132(3) 0.0201(2) 0.0291(7) Uani 1 1 d . . . . .
O6 O 0.3302(3) 0.6408(3) 0.2957(2) 0.0339(8) Uani 1 1 d . . . . .
O3 O 0.3147(3) 0.8203(3) 0.1653(2) 0.0308(8) Uani 1 1 d . . . . .
O8 O 0.3643(3) 0.3239(3) 0.2079(3) 0.0443(9) Uani 1 1 d G . . . .
H8A H 0.2938 0.3759 0.2146 0.066 Uiso 1 1 d DG U . . .
H8B H 0.3518 0.2583 0.2468 0.066 Uiso 1 1 d DG U . . .
O12 O 0.5844(3) 0.1301(3) 0.1652(3) 0.0400(9) Uani 1 1 d . . . . .
O10 O 0.9586(3) 0.2810(4) 0.0360(3) 0.0613(12) Uani 1 1 d . . . . .
O5 O 0.2278(3) 0.9073(3) 0.3792(2) 0.0429(9) Uani 1 1 d . . . . .
O4 O 0.0652(3) 0.7294(3) 0.2571(3) 0.0432(9) Uani 1 1 d . . . . .
O13 O 0.6385(4) 0.2366(3) 0.2650(3) 0.0549(11) Uani 1 1 d . . . . .
N3 N 0.5905(4) 0.7338(3) 0.2068(3) 0.0337(10) Uani 1 1 d . . . . .
N2 N 0.0836(4) 0.9691(4) 0.2042(3) 0.0352(10) Uani 1 1 d . . . . .
N4 N 0.8437(4) 0.3147(5) 0.0536(3) 0.0456(12) Uani 1 1 d . . . . .
O9 O 0.7740(4) 0.2402(4) 0.0545(3) 0.0632(12) Uani 1 1 d . . . . .
N5 N 0.6342(4) 0.1309(4) 0.2455(4) 0.0426(11) Uani 1 1 d . . . . .
O16 O 0.1542(3) 0.5092(4) 0.1923(4) 0.0691(13) Uani 1 1 d . . . . .
H16 H 0.1252 0.5767 0.2133 0.104 Uiso 1 1 calc R U . . .
N1 N 0.1493(4) 0.6950(4) 0.4579(3) 0.0417(11) Uani 1 1 d . . . . .
C1 C 0.6511(5) 0.5106(5) 0.2675(4) 0.0418(14) Uani 1 1 d . . . . .
H1A H 0.7202 0.4377 0.2671 0.050 Uiso 1 1 calc R U . . .
H1B H 0.6124 0.5164 0.3386 0.050 Uiso 1 1 calc R U . . .
O14 O 0.6788(4) 0.0351(4) 0.3005(3) 0.0654(12) Uani 1 1 d . . . . .
O15 O 0.3073(5) 0.1275(4) 0.3499(3) 0.0755(14) Uani 1 1 d . . . . .
H15 H 0.2885 0.0602 0.3561 0.113 Uiso 1 1 calc R U . . .
O11 O 0.7874(4) 0.4182(4) 0.0740(4) 0.0866(16) Uani 1 1 d . . . . .
C3 C 0.5490(5) 0.7953(5) 0.3021(4) 0.0514(15) Uani 1 1 d . . . . .
H3A H 0.4735 0.8587 0.2931 0.077 Uiso 1 1 calc R U . . .
H3B H 0.6140 0.8322 0.3142 0.077 Uiso 1 1 calc R U . . .
H3C H 0.5325 0.7349 0.3604 0.077 Uiso 1 1 calc R U . . .
C13 C 0.3355(5) 0.5488(5) 0.3844(4) 0.0453(14) Uani 1 1 d . . . . .
H13A H 0.3967 0.5574 0.4261 0.054 Uiso 1 1 calc R U . . .
H13B H 0.3617 0.4667 0.3628 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6197(5) 0.8243(5) 0.1151(4) 0.0435(14) Uani 1 1 d . . . . .
H4A H 0.6998 0.8432 0.1185 0.052 Uiso 1 1 calc R U . . .
H4B H 0.5552 0.9008 0.1163 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6992(5) 0.6255(5) 0.2228(5) 0.0440(14) Uani 1 1 d . . . . .
H2A H 0.7502 0.6418 0.2699 0.053 Uiso 1 1 calc R U . . .
H2B H 0.7515 0.6128 0.1571 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2855(5) 0.9273(4) 0.0902(4) 0.0379(13) Uani 1 1 d . . . . .
H6A H 0.2596 0.9045 0.0307 0.045 Uiso 1 1 calc R U . . .
H6B H 0.3599 0.9605 0.0665 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6260(5) 0.7719(5) 0.0140(4) 0.0416(13) Uani 1 1 d . . . . .
H5A H 0.6213 0.8386 -0.0437 0.050 Uiso 1 1 calc R U . . .
H5B H 0.7055 0.7124 0.0019 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0358(5) 0.8125(5) 0.2095(5) 0.0500(15) Uani 1 1 d . . . . .
H9A H -0.1028 0.8432 0.2626 0.060 Uiso 1 1 calc R U . . .
H9B H -0.0693 0.7690 0.1669 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1818(5) 1.0244(5) 0.1367(5) 0.0550(16) Uani 1 1 d . . . . .
H18A H 0.2168 1.0691 0.1772 0.066 Uiso 1 1 calc R U . . .
H18B H 0.1439 1.0834 0.0815 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0092(6) 0.9201(5) 0.1429(5) 0.0559(16) Uani 1 1 d . . . . .
H10A H 0.0612 0.8929 0.0806 0.067 Uiso 1 1 calc R U . . .
H10B H -0.0623 0.9849 0.1225 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2106(6) 0.7486(5) 0.5249(4) 0.0585(17) Uani 1 1 d . . . . .
H11A H 0.2992 0.7076 0.5220 0.070 Uiso 1 1 calc R U . . .
H11B H 0.1718 0.7363 0.5963 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1963(7) 0.8859(5) 0.4877(4) 0.0595(17) Uani 1 1 d . . . . .
H12A H 0.1100 0.9295 0.5066 0.071 Uiso 1 1 calc R U . . .
H12B H 0.2508 0.9182 0.5214 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2075(6) 0.5636(5) 0.4478(4) 0.0542(16) Uani 1 1 d . . . . .
H14A H 0.1534 0.5301 0.4148 0.065 Uiso 1 1 calc R U . . .
H14B H 0.2155 0.5167 0.5163 0.065 Uiso 1 1 calc R U . . .
C8 C 0.0005(6) 1.0604(5) 0.2687(5) 0.0661(19) Uani 1 1 d . . . . .
H8C H -0.0586 1.0214 0.3159 0.099 Uiso 1 1 calc R U . . .
H8D H -0.0443 1.1287 0.2247 0.099 Uiso 1 1 calc R U . . .
H8E H 0.0505 1.0904 0.3075 0.099 Uiso 1 1 calc R U . . .
C16 C 0.0538(6) 0.4630(6) 0.1680(6) 0.084(2) Uani 1 1 d . . . . .
H16A H 0.0218 0.5125 0.1070 0.127 Uiso 1 1 calc R U . . .
H16B H -0.0125 0.4674 0.2252 0.127 Uiso 1 1 calc R U . . .
H16C H 0.0851 0.3782 0.1555 0.127 Uiso 1 1 calc R U . . .
C15 C 0.0123(6) 0.7114(7) 0.4935(5) 0.079(2) Uani 1 1 d . . . . .
H15A H -0.0245 0.7973 0.4998 0.119 Uiso 1 1 calc R U . . .
H15B H -0.0002 0.6620 0.5597 0.119 Uiso 1 1 calc R U . . .
H15C H -0.0271 0.6854 0.4439 0.119 Uiso 1 1 calc R U . . .
C17 C 0.3540(8) 0.1372(7) 0.4395(5) 0.093(3) Uani 1 1 d . . . . .
H17A H 0.3925 0.2070 0.4271 0.140 Uiso 1 1 calc R U . . .
H17B H 0.4155 0.0626 0.4580 0.140 Uiso 1 1 calc R U . . .
H17C H 0.2861 0.1486 0.4953 0.140 Uiso 1 1 calc R U . . .
H7 H 0.327(5) 0.554(5) 0.082(4) 0.04(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.947(3) 2_665 ?
Dy1 Fe1 3.477(3) . ?
Dy1 O2 2.286(3) . ?
Dy1 O7 2.415(4) 2_665 ?
Dy1 O7 2.459(4) . ?
Dy1 O1 2.314(3) 2_665 ?
Dy1 O8 2.399(4) . ?
Dy1 O12 2.485(4) . ?
Dy1 O13 2.484(4) . ?
Dy1 O9 2.475(5) . ?
Dy1 N5 2.904(5) . ?
Dy1 O11 2.764(6) . ?
Fe1 O2 1.984(3) . ?
Fe1 O7 2.043(4) . ?
Fe1 O1 1.988(3) . ?
Fe1 O6 2.010(4) . ?
Fe1 O3 2.001(3) . ?
Fe1 N3 2.222(4) . ?
Fe2 O6 2.023(3) . ?
Fe2 O3 2.015(3) . ?
Fe2 O5 1.935(4) . ?
Fe2 O4 1.927(4) . ?
Fe2 N2 2.253(4) . ?
Fe2 N1 2.299(5) . ?
O2 C1 1.424(6) . ?
O7 Dy1 2.415(4) 2_665 ?
O7 H7 0.73(5) . ?
O1 Dy1 2.314(3) 2_665 ?
O1 C5 1.416(6) . ?
O6 C13 1.420(6) . ?
O3 C6 1.425(5) . ?
O8 H8A 0.8502 . ?
O8 H8B 0.8499 . ?
O12 N5 1.272(5) . ?
O10 N4 1.225(5) . ?
O5 C12 1.409(6) . ?
O4 C9 1.421(6) . ?
O13 N5 1.269(5) . ?
N3 C3 1.486(6) . ?
N3 C4 1.487(6) . ?
N3 C2 1.493(6) . ?
N2 C18 1.479(7) . ?
N2 C10 1.491(7) . ?
N2 C8 1.478(6) . ?
N4 O9 1.269(6) . ?
N4 O11 1.224(6) . ?
N5 O14 1.229(5) . ?
O16 H16 0.8200 . ?
O16 C16 1.437(7) . ?
N1 C11 1.475(7) . ?
N1 C14 1.473(7) . ?
N1 C15 1.485(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.508(7) . ?
O15 H15 0.8200 . ?
O15 C17 1.393(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.506(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.530(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C18 1.499(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.507(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.512(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C8 H8C 0.9600 . ?
C8 H8D 0.9600 . ?
C8 H8E 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
Fe1 Dy1 Dy1 56.07(6) . 2_665 ?
O2 Dy1 Dy1 85.26(11) . 2_665 ?
O2 Dy1 Fe1 32.68(8) . . ?
O2 Dy1 O7 104.70(13) . 2_665 ?
O2 Dy1 O7 67.57(12) . . ?
O2 Dy1 O1 152.88(11) . 2_665 ?
O2 Dy1 O8 88.98(13) . . ?
O2 Dy1 O12 124.58(13) . . ?
O2 Dy1 O13 74.29(13) . . ?
O2 Dy1 O9 109.15(14) . . ?
O2 Dy1 N5 99.74(15) . . ?
O2 Dy1 O11 67.80(12) . . ?
O7 Dy1 Dy1 35.54(8) . 2_665 ?
O7 Dy1 Dy1 36.30(9) 2_665 2_665 ?
O7 Dy1 Fe1 85.36(9) 2_665 . ?
O7 Dy1 Fe1 35.27(8) . . ?
O7 Dy1 O7 71.84(14) 2_665 . ?
O7 Dy1 O12 126.28(11) 2_665 . ?
O7 Dy1 O12 142.84(12) . . ?
O7 Dy1 O13 146.94(14) 2_665 . ?
O7 Dy1 O13 132.72(12) . . ?
O7 Dy1 O9 146.37(13) . . ?
O7 Dy1 O9 77.20(13) 2_665 . ?
O7 Dy1 N5 141.31(12) 2_665 . ?
O7 Dy1 N5 146.35(12) . . ?
O7 Dy1 O11 107.67(14) . . ?
O7 Dy1 O11 68.34(14) 2_665 . ?
O1 Dy1 Dy1 72.09(10) 2_665 2_665 ?
O1 Dy1 Fe1 120.37(8) 2_665 . ?
O1 Dy1 O7 85.31(12) 2_665 . ?
O1 Dy1 O7 65.21(13) 2_665 2_665 ?
O1 Dy1 O8 82.44(14) 2_665 . ?
O1 Dy1 O12 77.07(12) 2_665 . ?
O1 Dy1 O13 128.48(12) 2_665 . ?
O1 Dy1 O9 93.55(14) 2_665 . ?
O1 Dy1 N5 102.91(14) 2_665 . ?
O1 Dy1 O11 124.35(13) 2_665 . ?
O8 Dy1 Dy1 104.03(10) . 2_665 ?
O8 Dy1 Fe1 83.44(10) . . ?
O8 Dy1 O7 73.26(13) . . ?
O8 Dy1 O7 133.60(13) . 2_665 ?
O8 Dy1 O12 72.17(12) . . ?
O8 Dy1 O13 79.31(15) . . ?
O8 Dy1 O9 140.01(13) . . ?
O8 Dy1 N5 75.56(13) . . ?
O8 Dy1 O11 153.15(14) . . ?
O12 Dy1 Dy1 149.16(9) . 2_665 ?
O12 Dy1 Fe1 148.18(9) . . ?
O12 Dy1 N5 25.83(11) . . ?
O12 Dy1 O11 109.31(13) . . ?
O13 Dy1 Dy1 159.29(8) . 2_665 ?
O13 Dy1 Fe1 104.83(10) . . ?
O13 Dy1 O12 51.52(11) . . ?
O13 Dy1 N5 25.75(11) . . ?
O13 Dy1 O11 81.43(15) . . ?
O9 Dy1 Dy1 112.53(10) . 2_665 ?
O9 Dy1 Fe1 130.47(11) . . ?
O9 Dy1 O12 68.18(13) . . ?
O9 Dy1 O13 72.31(15) . . ?
O9 Dy1 N5 66.57(13) . . ?
O9 Dy1 O11 46.87(14) . . ?
N5 Dy1 Dy1 174.96(9) . 2_665 ?
N5 Dy1 Fe1 128.53(11) . . ?
O11 Dy1 Dy1 87.89(12) . 2_665 ?
O11 Dy1 Fe1 83.60(10) . . ?
O11 Dy1 N5 94.59(15) . . ?
O2 Fe1 Dy1 38.47(9) . . ?
O2 Fe1 O7 82.00(15) . . ?
O2 Fe1 O1 102.82(14) . . ?
O2 Fe1 O6 90.21(14) . . ?
O2 Fe1 O3 161.11(13) . . ?
O2 Fe1 N3 80.20(15) . . ?
O7 Fe1 Dy1 44.03(10) . . ?
O7 Fe1 N3 148.84(15) . . ?
O1 Fe1 Dy1 86.99(10) . . ?
O1 Fe1 O7 78.43(14) . . ?
O1 Fe1 O6 166.96(13) . . ?
O1 Fe1 O3 93.42(13) . . ?
O1 Fe1 N3 80.86(15) . . ?
O6 Fe1 Dy1 103.84(10) . . ?
O6 Fe1 O7 104.20(15) . . ?
O6 Fe1 N3 101.24(16) . . ?
O3 Fe1 Dy1 154.45(10) . . ?
O3 Fe1 O7 111.07(15) . . ?
O3 Fe1 O6 73.66(13) . . ?
O3 Fe1 N3 93.11(15) . . ?
N3 Fe1 Dy1 112.13(11) . . ?
O6 Fe2 N2 149.11(14) . . ?
O6 Fe2 N1 77.50(15) . . ?
O3 Fe2 O6 73.11(13) . . ?
O3 Fe2 N2 78.36(14) . . ?
O3 Fe2 N1 149.20(14) . . ?
O5 Fe2 O6 109.49(16) . . ?
O5 Fe2 O3 101.75(15) . . ?
O5 Fe2 N2 87.49(16) . . ?
O5 Fe2 N1 79.44(16) . . ?
O4 Fe2 O6 96.50(16) . . ?
O4 Fe2 O3 106.69(16) . . ?
O4 Fe2 O5 145.97(15) . . ?
O4 Fe2 N2 80.44(16) . . ?
O4 Fe2 N1 85.41(16) . . ?
N2 Fe2 N1 132.23(15) . . ?
Fe1 O2 Dy1 108.85(15) . . ?
C1 O2 Dy1 132.5(3) . . ?
C1 O2 Fe1 115.8(3) . . ?
Dy1 O7 Dy1 108.16(14) 2_665 . ?
Dy1 O7 H7 109(4) 2_665 . ?
Dy1 O7 H7 125(4) . . ?
Fe1 O7 Dy1 100.70(15) . . ?
Fe1 O7 Dy1 103.73(15) . 2_665 ?
Fe1 O7 H7 109(4) . . ?
Fe1 O1 Dy1 109.31(15) . 2_665 ?
C5 O1 Dy1 132.4(3) . 2_665 ?
C5 O1 Fe1 117.9(3) . . ?
Fe1 O6 Fe2 106.09(15) . . ?
C13 O6 Fe1 133.5(3) . . ?
C13 O6 Fe2 120.3(3) . . ?
Fe1 O3 Fe2 106.76(14) . . ?
C6 O3 Fe1 132.5(3) . . ?
C6 O3 Fe2 119.5(3) . . ?
Dy1 O8 H8A 127.7 . . ?
Dy1 O8 H8B 127.8 . . ?
H8A O8 H8B 104.5 . . ?
N5 O12 Dy1 95.8(3) . . ?
C12 O5 Fe2 118.8(3) . . ?
C9 O4 Fe2 118.0(3) . . ?
N5 O13 Dy1 95.9(3) . . ?
C3 N3 Fe1 113.6(3) . . ?
C3 N3 C4 111.0(4) . . ?
C3 N3 C2 110.6(4) . . ?
C4 N3 Fe1 103.4(3) . . ?
C4 N3 C2 112.1(4) . . ?
C2 N3 Fe1 105.9(3) . . ?
C18 N2 Fe2 104.3(3) . . ?
C18 N2 C10 111.8(4) . . ?
C10 N2 Fe2 104.4(3) . . ?
C8 N2 Fe2 114.7(3) . . ?
C8 N2 C18 110.3(4) . . ?
C8 N2 C10 111.0(4) . . ?
O10 N4 O9 120.8(5) . . ?
O11 N4 O10 124.4(5) . . ?
O11 N4 O9 114.8(5) . . ?
N4 O9 Dy1 105.7(3) . . ?
O12 N5 Dy1 58.3(2) . . ?
O13 N5 Dy1 58.3(2) . . ?
O13 N5 O12 116.4(4) . . ?
O14 N5 Dy1 173.8(4) . . ?
O14 N5 O12 122.5(4) . . ?
O14 N5 O13 121.1(5) . . ?
C16 O16 H16 109.5 . . ?
C11 N1 Fe2 104.1(3) . . ?
C11 N1 C15 111.1(5) . . ?
C14 N1 Fe2 104.1(3) . . ?
C14 N1 C11 113.9(5) . . ?
C14 N1 C15 110.3(5) . . ?
C15 N1 Fe2 113.0(4) . . ?
O2 C1 H1A 110.1 . . ?
O2 C1 H1B 110.1 . . ?
O2 C1 C2 108.1(4) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
C17 O15 H15 109.5 . . ?
N4 O11 Dy1 92.5(4) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O6 C13 H13A 109.8 . . ?
O6 C13 H13B 109.8 . . ?
O6 C13 C14 109.5(4) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 C5 110.9(4) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
N3 C2 C1 109.6(4) . . ?
N3 C2 H2A 109.7 . . ?
N3 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O3 C6 H6A 109.6 . . ?
O3 C6 H6B 109.6 . . ?
O3 C6 C18 110.1(4) . . ?
H6A C6 H6B 108.1 . . ?
C18 C6 H6A 109.6 . . ?
C18 C6 H6B 109.6 . . ?
O1 C5 C4 110.0(4) . . ?
O1 C5 H5A 109.7 . . ?
O1 C5 H5B 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
O4 C9 H9A 109.6 . . ?
O4 C9 H9B 109.6 . . ?
O4 C9 C10 110.3(4) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N2 C18 C6 111.7(4) . . ?
N2 C18 H18A 109.3 . . ?
N2 C18 H18B 109.3 . . ?
C6 C18 H18A 109.3 . . ?
C6 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N2 C10 C9 108.5(5) . . ?
N2 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
N1 C11 H11A 109.9 . . ?
N1 C11 H11B 109.9 . . ?
N1 C11 C12 109.1(5) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
O5 C12 C11 110.7(4) . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N1 C14 C13 111.4(4) . . ?
N1 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N2 C8 H8C 109.5 . . ?
N2 C8 H8D 109.5 . . ?
N2 C8 H8E 109.5 . . ?
H8C C8 H8D 109.5 . . ?
H8C C8 H8E 109.5 . . ?
H8D C8 H8E 109.5 . . ?
O16 C16 H16A 109.5 . . ?
O16 C16 H16B 109.5 . . ?
O16 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O15 C17 H17A 109.5 . . ?
O15 C17 H17B 109.5 . . ?
O15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 C1 C2 116.9(4) . . . . ?
Dy1 O1 C5 C4 167.0(3) 2_665 . . . ?
Dy1 O12 N5 O13 5.6(4) . . . . ?
Dy1 O12 N5 O14 -172.8(4) . . . . ?
Dy1 O13 N5 O12 -5.6(4) . . . . ?
Dy1 O13 N5 O14 172.8(4) . . . . ?
Fe1 O2 C1 C2 -41.3(5) . . . . ?
Fe1 O1 C5 C4 -20.9(5) . . . . ?
Fe1 O6 C13 C14 -162.7(3) . . . . ?
Fe1 O3 C6 C18 -178.4(3) . . . . ?
Fe1 N3 C4 C5 -41.9(4) . . . . ?
Fe1 N3 C2 C1 -35.1(5) . . . . ?
Fe2 O6 C13 C14 21.7(6) . . . . ?
Fe2 O3 C6 C18 16.1(6) . . . . ?
Fe2 O5 C12 C11 33.0(7) . . . . ?
Fe2 O4 C9 C10 33.1(6) . . . . ?
Fe2 N2 C18 C6 42.2(5) . . . . ?
Fe2 N2 C10 C9 38.3(5) . . . . ?
Fe2 N1 C11 C12 37.3(5) . . . . ?
Fe2 N1 C14 C13 42.5(5) . . . . ?
O2 C1 C2 N3 50.1(6) . . . . ?
O6 C13 C14 N1 -43.9(6) . . . . ?
O3 C6 C18 N2 -40.2(6) . . . . ?
O10 N4 O9 Dy1 176.7(4) . . . . ?
O10 N4 O11 Dy1 -176.8(5) . . . . ?
O4 C9 C10 N2 -47.7(6) . . . . ?
N3 C4 C5 O1 43.4(6) . . . . ?
O9 N4 O11 Dy1 1.3(5) . . . . ?
N1 C11 C12 O5 -47.3(7) . . . . ?
O11 N4 O9 Dy1 -1.5(5) . . . . ?
C3 N3 C4 C5 -164.0(4) . . . . ?
C3 N3 C2 C1 88.4(5) . . . . ?
C4 N3 C2 C1 -147.1(4) . . . . ?
C2 N3 C4 C5 71.8(5) . . . . ?
C18 N2 C10 C9 150.5(4) . . . . ?
C10 N2 C18 C6 -70.0(6) . . . . ?
C11 N1 C14 C13 -70.3(6) . . . . ?
C14 N1 C11 C12 150.0(5) . . . . ?
C8 N2 C18 C6 165.9(5) . . . . ?
C8 N2 C10 C9 -85.8(5) . . . . ?
C15 N1 C11 C12 -84.7(6) . . . . ?
C15 N1 C14 C13 164.0(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_20230629_l-32
_database_code_depnum_ccdc_archive 'CCDC 2278645'
loop_
_audit_author_name
_audit_author_address
'Sihuai Chen'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2023-07-03 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H72 Fe4 N10 O28 Y2, 4(C H4 O)'
_chemical_formula_sum            'C34 H88 Fe4 N10 O32 Y2'
_chemical_formula_weight         1550.36
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8225(3)
_cell_length_b                   11.1813(3)
_cell_length_c                   12.9331(4)
_cell_angle_alpha                79.542(3)
_cell_angle_beta                 79.911(2)
_cell_angle_gamma                75.815(2)
_cell_volume                     1478.02(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    22732
_cell_measurement_temperature    293
_cell_measurement_theta_max      73.9390
_cell_measurement_theta_min      4.1180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31026
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         5.012
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     61.00  87.00   0.50    0.50    --   12.00  71.00 -73.36   52
  2  ω    -13.00  42.00   0.50    0.50    --   12.00  71.00 -73.36  110
  3  ω    -57.00  52.00   0.50    0.50    --   32.00 -51.00-110.05  218
  4  ω      6.00  58.00   0.50    0.50    --   40.00 -43.00 -25.16  104
  5  ω     57.00 110.00   0.50    0.50    --   44.00  72.00-135.75  106
  6  ω     17.00  45.00   0.50    0.50    --   44.00  72.00-135.75   56
  7  ω     22.00  50.00   0.50    0.50    --   48.00  70.00  36.86   56
  8  ω     32.00  78.00   0.50    0.50    --   52.00  75.00 119.06   92
  9  ω     29.00  58.00   0.50    0.50    --   56.00  73.00 -57.70   58
 10  ω     89.00 116.00   0.50    0.50    --   56.00  73.00 -57.70   54
 11  ω     29.00  54.00   0.50    0.50    --   56.00  73.00  77.91   50
 12  ω     36.00  62.00   0.50    0.50    --   64.00  75.00-169.98   52
 13  ω     41.00  67.00   0.50    0.50    --   68.00  73.00-121.00   52
 14  ω     40.00  67.00   0.50    0.50    --   68.00  74.00 -34.30   54
 15  ω     40.00  66.00   0.50    0.50    --   68.00  75.00 111.92   52
 16  ω     40.00  70.00   0.50    0.50    --   68.00  75.00  72.67   60
 17  ω     44.00  74.00   0.50    0.50    --   72.00  74.00  17.85   60
 18  ω     44.00  81.00   0.50    0.50    --   72.00  75.00-158.46   74
 19  ω     48.00  77.00   0.50    0.50    --   76.00  74.00 138.40   58
 20  ω    129.00 165.00   0.50    0.50    --   76.00  72.00-116.56   72
 21  ω     49.00  78.00   0.50    0.50    --   76.00  74.00 -63.70   58
 22  ω     49.00  79.00   0.50    0.50    --   76.00  72.00-116.56   60
 23  ω     48.00  74.00   0.50    0.50    --   76.00  74.00  35.07   52
 24  ω     48.00  77.00   0.50    0.50    --   76.00  74.00 -15.65   58
 25  ω     57.00  86.00   0.50    0.50    --   80.00  67.00 129.51   58
 26  ω     87.00 156.00   0.50    0.50    --   80.00  69.00 -76.26  138
 27  ω     54.00  82.00   0.50    0.50    --   80.00  69.00 -76.26   56
 28  ω     58.00  96.00   0.50    0.50    --   84.00  70.00 -25.78   76
 29  ω     59.00 132.00   0.50    0.50    --   84.00  68.00  55.54  146
 30  ω    101.00 169.00   0.50    0.50    --   84.00  65.00  73.29  136
 31  ω    115.00 172.00   0.50    0.50    --   84.00  74.00 160.97  114
 32  ω     60.00  87.00   0.50    0.50    --   84.00  65.00  73.29   54
 33  ω     56.00 109.00   0.50    0.50    --   84.00  74.00 160.97  106
 34  ω    102.00 150.00   0.50    0.50    --   84.00  70.00 -25.78   96
 35  ω      6.00 105.00   0.50    0.50    --   95.20 -82.00 -90.00  198
 36  ω     72.00 162.00   0.50    0.50    --   95.20  61.00-150.00  180
 37  ω     77.00 145.00   0.50    0.50    --   95.20  45.00 150.00  136
 38  ω      7.00 104.00   0.50    0.50    --   95.20 -82.00  90.00  194
 39  ω      8.00  95.00   0.50    0.50    --   95.20 -61.00 150.00  174
 40  ω      6.00 106.00   0.50    0.50    --   95.20 -61.00 -30.00  200
 41  ω     72.00 147.00   0.50    0.50    --   95.20  61.00-120.00  150
 42  ω     72.00 184.00   0.50    0.50    --   95.20  64.00   9.58  224
 43  ω     57.00 109.00   0.50    0.50    --   95.20 -82.00-120.00  104
 44  ω     75.00 136.00   0.50    0.50    --   95.20  61.00  90.00  122
 45  ω     30.00 113.00   0.50    0.50    --   95.20 -82.00 150.00  166
 46  ω    160.00 185.00   0.50    0.50    --   95.20  45.00-150.00   50
 47  ω    126.00 151.00   0.50    0.50    --   95.20  45.00-150.00   50
 48  ω      6.00 123.00   0.50    0.50    --   95.20 -82.00 -30.00  234
 49  ω     83.00 108.00   0.50    0.50    --   95.20  45.00-150.00   50
 50  ω    159.00 185.00   0.50    0.50    --   95.20  77.00-120.00   52
 51  ω     89.00 114.00   0.50    0.50    --   95.20  77.00-120.00   50
 52  ω     74.00 100.00   0.50    0.50    --   95.20  61.00   0.00   52
 53  ω    105.00 158.00   0.50    0.50    --   95.20  61.00   0.00  106
 54  ω    141.00 167.00   0.50    0.50    --   95.20  61.00 150.00   52
 55  ω     72.00 122.00   0.50    0.50    --   95.20  61.00 150.00  100
 56  ω     87.00 145.00   0.50    0.50    --   95.20  77.00 -90.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0350226000
_diffrn_orient_matrix_UB_12      0.0179247000
_diffrn_orient_matrix_UB_13      0.1177245000
_diffrn_orient_matrix_UB_21      0.1439984000
_diffrn_orient_matrix_UB_22      -0.0310320000
_diffrn_orient_matrix_UB_23      0.0120016000
_diffrn_orient_matrix_UB_31      0.0029248000
_diffrn_orient_matrix_UB_32      0.1390936000
_diffrn_orient_matrix_UB_33      -0.0308277000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5016
_reflns_number_total             5192
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         3.054
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0783
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+58.2538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O7(H7A,H7B), O9(H9), C4(H4A,H4B), C5(H5A,H5B), O15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C7(H7C,H7D)
2.c Tetrahedral OH refined with riding coordinates:
 O16(H16)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.55625(8) 0.35801(8) 0.10541(7) 0.0101(2) Uani 1 1 d . . . . .
Fe1 Fe 0.44056(15) 0.65843(14) 0.16090(12) 0.0093(4) Uani 1 1 d . . . . .
Fe2 Fe 0.18615(15) 0.79965(15) 0.29503(13) 0.0111(4) Uani 1 1 d . . . . .
O1 O 0.9605(7) 0.2857(8) 0.0337(7) 0.0231(18) Uani 1 1 d . . . . .
O2 O 0.7741(7) 0.2375(7) 0.0504(6) 0.0215(17) Uani 1 1 d . . . . .
O3 O 0.7824(8) 0.4171(8) 0.0795(7) 0.0257(19) Uani 1 1 d . . . . .
O4 O 0.6441(8) 0.2359(7) 0.2644(6) 0.0201(17) Uani 1 1 d . . . . .
O5 O 0.5792(7) 0.1322(7) 0.1675(6) 0.0161(16) Uani 1 1 d . . . . .
O6 O 0.6785(8) 0.0332(7) 0.3021(7) 0.0247(19) Uani 1 1 d . . . . .
O7 O 0.3629(7) 0.3246(7) 0.2116(6) 0.0151(15) Uani 1 1 d . . . . .
H7A H 0.3480 0.2561 0.2463 0.023 Uiso 1 1 d R U . . .
H7B H 0.2891 0.3733 0.2109 0.023 Uiso 1 1 d R U . . .
O8 O 0.5559(7) 0.5008(6) 0.2106(6) 0.0126(15) Uani 1 1 d . . . . .
O9 O 0.3919(7) 0.5489(6) 0.0724(5) 0.0119(14) Uani 1 1 d . . . . .
H9 H 0.3032 0.5380 0.0909 0.018 Uiso 1 1 d R U . . .
O10 O 0.4727(7) 0.2891(7) -0.0195(5) 0.0123(15) Uani 1 1 d . . . . .
O11 O 0.3126(7) 0.8202(6) 0.1645(6) 0.0118(14) Uani 1 1 d . . . . .
O12 O 0.2249(7) 0.9083(7) 0.3786(6) 0.0172(16) Uani 1 1 d . . . . .
O13 O 0.0565(7) 0.7297(7) 0.2571(6) 0.0166(16) Uani 1 1 d . . . . .
O14 O 0.3235(7) 0.6427(6) 0.2967(5) 0.0125(15) Uani 1 1 d . . . . .
N1 N 0.6344(9) 0.1309(8) 0.2462(7) 0.0166(19) Uani 1 1 d . . . . .
N2 N 0.8437(9) 0.3145(8) 0.0530(7) 0.0165(19) Uani 1 1 d . . . . .
N3 N 0.5911(8) 0.7330(8) 0.2065(7) 0.0139(18) Uani 1 1 d . . . . .
N4 N 0.1375(9) 0.6991(9) 0.4610(7) 0.0173(19) Uani 1 1 d . . . . .
N5 N 0.0784(8) 0.9694(8) 0.2021(7) 0.0119(18) Uani 1 1 d . . . . .
C1 C 0.6469(10) 0.5100(10) 0.2748(9) 0.018(2) Uani 1 1 d . . . . .
H1A H 0.7158 0.4358 0.2771 0.021 Uiso 1 1 calc R U . . .
H1B H 0.6055 0.5188 0.3467 0.021 Uiso 1 1 calc R U . . .
C2 C 0.7004(10) 0.6245(9) 0.2249(9) 0.015(2) Uani 1 1 d . . . . .
H2A H 0.7527 0.6418 0.2718 0.018 Uiso 1 1 calc R U . . .
H2B H 0.7541 0.6095 0.1582 0.018 Uiso 1 1 calc R U . . .
C3 C 0.5460(11) 0.7947(11) 0.3032(9) 0.019(2) Uani 1 1 d . . . . .
H3A H 0.5220 0.7351 0.3620 0.029 Uiso 1 1 calc R U . . .
H3B H 0.4731 0.8618 0.2912 0.029 Uiso 1 1 calc R U . . .
H3C H 0.6140 0.8270 0.3189 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6245(10) 0.8234(10) 0.1138(9) 0.015(2) Uani 1 1 d . . . . .
H4A H 0.5595 0.9006 0.1137 0.018 Uiso 1 1 d R U . . .
H4B H 0.7066 0.8417 0.1177 0.018 Uiso 1 1 d R U . . .
C5 C 0.3681(10) 0.2314(10) -0.0113(8) 0.015(2) Uiso 1 1 d . . . . .
H5A H 0.2876 0.2922 -0.0005 0.018 Uiso 1 1 d R U . . .
H5B H 0.3706 0.1656 0.0491 0.018 Uiso 1 1 d R U . . .
C6 C 0.2882(10) 0.9290(9) 0.0872(9) 0.015(2) Uani 1 1 d . . . . .
H6A H 0.2616 0.9082 0.0262 0.018 Uiso 1 1 calc R U . . .
H6B H 0.3664 0.9597 0.0636 0.018 Uiso 1 1 calc R U . . .
C8 C -0.0094(10) 1.0596(10) 0.2672(9) 0.018(2) Uani 1 1 d . . . . .
H8A H 0.0392 1.0884 0.3092 0.027 Uiso 1 1 calc R U . . .
H8B H -0.0720 1.0197 0.3132 0.027 Uiso 1 1 calc R U . . .
H8C H -0.0523 1.1291 0.2216 0.027 Uiso 1 1 calc R U . . .
C9 C 0.0064(10) 0.9206(10) 0.1376(9) 0.018(2) Uani 1 1 d . . . . .
H9A H 0.0629 0.8915 0.0760 0.021 Uiso 1 1 calc R U . . .
H9B H -0.0640 0.9859 0.1133 0.021 Uiso 1 1 calc R U . . .
C10 C -0.0454(11) 0.8134(10) 0.2071(9) 0.017(2) Uani 1 1 d . . . . .
H10A H -0.1143 0.8454 0.2605 0.021 Uiso 1 1 calc R U . . .
H10B H -0.0795 0.7699 0.1641 0.021 Uiso 1 1 calc R U . . .
C11 C -0.0013(11) 0.7207(12) 0.4977(10) 0.025(3) Uani 1 1 d . . . . .
H11A H -0.0429 0.6915 0.4506 0.037 Uiso 1 1 calc R U . . .
H11B H -0.0357 0.8083 0.4986 0.037 Uiso 1 1 calc R U . . .
H11C H -0.0161 0.6764 0.5680 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2025(12) 0.7500(10) 0.5282(9) 0.019(2) Uani 1 1 d . . . . .
H12A H 0.2929 0.7087 0.5232 0.023 Uiso 1 1 calc R U . . .
H12B H 0.1641 0.7362 0.6017 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1882(11) 0.8897(11) 0.4898(9) 0.020(2) Uani 1 1 d . . . . .
H13A H 0.0997 0.9330 0.5073 0.023 Uiso 1 1 calc R U . . .
H13B H 0.2424 0.9227 0.5245 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3240(11) 0.5483(10) 0.3889(9) 0.017(2) Uani 1 1 d . . . . .
H14A H 0.3866 0.5541 0.4320 0.020 Uiso 1 1 calc R U . . .
H14B H 0.3478 0.4662 0.3671 0.020 Uiso 1 1 calc R U . . .
C15 C 0.1922(11) 0.5669(11) 0.4523(9) 0.020(2) Uani 1 1 d . . . . .
H15A H 0.1359 0.5353 0.4186 0.025 Uiso 1 1 calc R U . . .
H15B H 0.1974 0.5199 0.5229 0.025 Uiso 1 1 calc R U . . .
O15 O 0.1526(7) 0.5123(7) 0.1890(7) 0.0211(17) Uani 1 1 d . . . . .
H15 H 0.1398 0.5878 0.1694 0.032 Uiso 1 1 d R U . . .
C16 C 0.0508(12) 0.4645(12) 0.1655(11) 0.028(3) Uani 1 1 d . . . . .
H16A H -0.0170 0.4679 0.2244 0.042 Uiso 1 1 calc R U . . .
H16B H 0.0833 0.3797 0.1531 0.042 Uiso 1 1 calc R U . . .
H16C H 0.0180 0.5140 0.1033 0.042 Uiso 1 1 calc R U . . .
O16 O 0.2957(8) 0.1312(8) 0.3485(6) 0.0248(18) Uani 1 1 d . . . . .
H16 H 0.3018 0.0604 0.3363 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3611(15) 0.1257(14) 0.4368(11) 0.038(3) Uani 1 1 d . . . . .
H17A H 0.3002 0.1295 0.5004 0.056 Uiso 1 1 calc R U . . .
H17B H 0.4023 0.1948 0.4253 0.056 Uiso 1 1 calc R U . . .
H17C H 0.4247 0.0490 0.4440 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1870(10) 1.0265(10) 0.1329(8) 0.013(2) Uiso 1 1 d . . . . .
H7C H 0.1520 1.0881 0.0763 0.016 Uiso 1 1 calc R U . . .
H7D H 0.2235 1.0681 0.1758 0.016 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Fe1 3.4445(17) . ?
Y1 Fe1 3.4760(18) 2_665 ?
Y1 O2 2.467(8) . ?
Y1 O3 2.640(9) . ?
Y1 O4 2.455(8) . ?
Y1 O5 2.471(7) . ?
Y1 O7 2.365(7) . ?
Y1 O8 2.276(7) . ?
Y1 O9 2.445(7) . ?
Y1 O9 2.378(7) 2_665 ?
Y1 O10 2.307(7) . ?
Y1 N1 2.879(9) . ?
Fe1 Y1 3.4759(18) 2_665 ?
Fe1 O8 1.967(7) . ?
Fe1 O9 2.030(7) . ?
Fe1 O10 1.962(7) 2_665 ?
Fe1 O11 1.993(7) . ?
Fe1 O14 1.985(7) . ?
Fe1 N3 2.209(9) . ?
Fe2 O11 1.995(7) . ?
Fe2 O12 1.924(7) . ?
Fe2 O13 1.935(7) . ?
Fe2 O14 2.003(7) . ?
Fe2 N4 2.274(9) . ?
Fe2 N5 2.233(9) . ?
O1 N2 1.218(12) . ?
O2 N2 1.283(12) . ?
O3 N2 1.251(12) . ?
O4 N1 1.270(12) . ?
O5 N1 1.264(12) . ?
O6 N1 1.235(12) . ?
O7 H7A 0.8503 . ?
O7 H7B 0.8501 . ?
O8 C1 1.428(12) . ?
O9 Y1 2.377(7) 2_665 ?
O9 H9 0.9797 . ?
O10 Fe1 1.962(7) 2_665 ?
O10 C5 1.414(12) . ?
O11 C6 1.429(12) . ?
O12 C13 1.415(13) . ?
O13 C10 1.425(13) . ?
O14 C14 1.441(12) . ?
N3 C2 1.489(13) . ?
N3 C3 1.488(13) . ?
N3 C4 1.475(14) . ?
N4 C11 1.467(14) . ?
N4 C12 1.471(14) . ?
N4 C15 1.468(14) . ?
N5 C8 1.478(13) . ?
N5 C9 1.485(13) . ?
N5 C7 1.543(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.524(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9702 . ?
C4 H4B 0.9698 . ?
C4 C5 1.541(14) 2_665 ?
C5 C4 1.541(14) 2_665 ?
C5 H5A 0.9701 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.469(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.524(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.529(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.503(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O15 H15 0.8200 . ?
O15 C16 1.434(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O16 H16 0.8200 . ?
O16 C17 1.430(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 Y1 Fe1 111.62(4) . 2_665 ?
O2 Y1 Fe1 132.98(18) . . ?
O2 Y1 Fe1 75.81(19) . 2_665 ?
O2 Y1 O3 49.3(2) . . ?
O2 Y1 O5 67.8(3) . . ?
O2 Y1 N1 65.9(3) . . ?
O3 Y1 Fe1 83.74(17) . . ?
O3 Y1 Fe1 95.43(19) . 2_665 ?
O3 Y1 N1 93.8(3) . . ?
O4 Y1 Fe1 140.97(18) . 2_665 ?
O4 Y1 Fe1 106.18(17) . . ?
O4 Y1 O2 71.5(3) . . ?
O4 Y1 O3 79.1(3) . . ?
O4 Y1 O5 51.9(2) . . ?
O4 Y1 N1 26.0(2) . . ?
O5 Y1 Fe1 96.13(17) . 2_665 ?
O5 Y1 Fe1 148.03(18) . . ?
O5 Y1 O3 109.9(2) . . ?
O5 Y1 N1 25.9(2) . . ?
O7 Y1 Fe1 112.80(18) . 2_665 ?
O7 Y1 Fe1 83.18(18) . . ?
O7 Y1 O2 138.8(3) . . ?
O7 Y1 O3 151.6(3) . . ?
O7 Y1 O4 80.5(3) . . ?
O7 Y1 O5 71.2(2) . . ?
O7 Y1 O9 72.9(2) . . ?
O7 Y1 O9 134.1(2) . 2_665 ?
O7 Y1 N1 75.7(3) . . ?
O8 Y1 Fe1 32.82(18) . . ?
O8 Y1 Fe1 139.27(19) . 2_665 ?
O8 Y1 O2 112.9(3) . . ?
O8 Y1 O3 68.5(2) . . ?
O8 Y1 O4 74.8(2) . . ?
O8 Y1 O5 124.3(2) . . ?
O8 Y1 O7 87.1(3) . . ?
O8 Y1 O9 106.3(2) . 2_665 ?
O8 Y1 O9 67.6(2) . . ?
O8 Y1 O10 152.3(3) . . ?
O8 Y1 N1 100.1(3) . . ?
O9 Y1 Fe1 35.46(16) . . ?
O9 Y1 Fe1 85.84(17) 2_665 . ?
O9 Y1 Fe1 34.56(17) 2_665 2_665 ?
O9 Y1 Fe1 84.16(16) . 2_665 ?
O9 Y1 O2 147.3(3) . . ?
O9 Y1 O2 76.4(3) 2_665 . ?
O9 Y1 O3 108.7(2) . . ?
O9 Y1 O3 69.6(3) 2_665 . ?
O9 Y1 O4 134.4(2) . . ?
O9 Y1 O4 145.0(3) 2_665 . ?
O9 Y1 O5 125.8(2) 2_665 . ?
O9 Y1 O5 141.1(2) . . ?
O9 Y1 O9 72.5(3) 2_665 . ?
O9 Y1 N1 140.1(2) 2_665 . ?
O9 Y1 N1 146.7(2) . . ?
O10 Y1 Fe1 32.31(18) . 2_665 ?
O10 Y1 Fe1 119.95(18) . . ?
O10 Y1 O2 91.5(3) . . ?
O10 Y1 O3 126.0(3) . . ?
O10 Y1 O4 128.0(2) . . ?
O10 Y1 O5 76.1(2) . . ?
O10 Y1 O7 82.3(2) . . ?
O10 Y1 O9 84.7(2) . . ?
O10 Y1 O9 65.3(2) . 2_665 ?
O10 Y1 N1 102.0(3) . . ?
N1 Y1 Fe1 129.60(18) . . ?
N1 Y1 Fe1 118.71(18) . 2_665 ?
Y1 Fe1 Y1 68.38(4) . 2_665 ?
O8 Fe1 Y1 38.86(19) . . ?
O8 Fe1 Y1 103.4(2) . 2_665 ?
O8 Fe1 O9 82.3(3) . . ?
O8 Fe1 O11 160.1(3) . . ?
O8 Fe1 O14 89.9(3) . . ?
O8 Fe1 N3 80.5(3) . . ?
O9 Fe1 Y1 41.6(2) . 2_665 ?
O9 Fe1 Y1 44.3(2) . . ?
O9 Fe1 N3 148.8(3) . . ?
O10 Fe1 Y1 38.9(2) 2_665 2_665 ?
O10 Fe1 Y1 86.2(2) 2_665 . ?
O10 Fe1 O8 103.6(3) 2_665 . ?
O10 Fe1 O9 78.6(3) 2_665 . ?
O10 Fe1 O11 93.7(3) 2_665 . ?
O10 Fe1 O14 166.6(3) 2_665 . ?
O10 Fe1 N3 80.4(3) 2_665 . ?
O11 Fe1 Y1 96.3(2) . 2_665 ?
O11 Fe1 Y1 155.1(2) . . ?
O11 Fe1 O9 111.3(3) . . ?
O11 Fe1 N3 92.7(3) . . ?
O14 Fe1 Y1 138.7(2) . 2_665 ?
O14 Fe1 Y1 105.0(2) . . ?
O14 Fe1 O9 104.2(3) . . ?
O14 Fe1 O11 73.0(3) . . ?
O14 Fe1 N3 101.7(3) . . ?
N3 Fe1 Y1 118.9(2) . 2_665 ?
N3 Fe1 Y1 111.7(2) . . ?
O11 Fe2 O14 72.6(3) . . ?
O11 Fe2 N4 149.5(3) . . ?
O11 Fe2 N5 78.8(3) . . ?
O12 Fe2 O11 101.0(3) . . ?
O12 Fe2 O13 147.3(3) . . ?
O12 Fe2 O14 109.4(3) . . ?
O12 Fe2 N4 79.9(3) . . ?
O12 Fe2 N5 87.8(3) . . ?
O13 Fe2 O11 106.5(3) . . ?
O13 Fe2 O14 95.7(3) . . ?
O13 Fe2 N4 85.2(3) . . ?
O13 Fe2 N5 80.6(3) . . ?
O14 Fe2 N4 78.3(3) . . ?
O14 Fe2 N5 148.8(3) . . ?
N5 Fe2 N4 131.5(3) . . ?
N2 O2 Y1 101.7(6) . . ?
N2 O3 Y1 94.2(6) . . ?
N1 O4 Y1 95.9(6) . . ?
N1 O5 Y1 95.3(6) . . ?
Y1 O7 H7A 127.4 . . ?
Y1 O7 H7B 126.5 . . ?
H7A O7 H7B 104.5 . . ?
Fe1 O8 Y1 108.3(3) . . ?
C1 O8 Y1 132.0(6) . . ?
C1 O8 Fe1 115.9(6) . . ?
Y1 O9 Y1 107.5(3) 2_665 . ?
Y1 O9 H9 114.6 2_665 . ?
Y1 O9 H9 114.6 . . ?
Fe1 O9 Y1 103.8(3) . 2_665 ?
Fe1 O9 Y1 100.2(3) . . ?
Fe1 O9 H9 114.6 . . ?
Fe1 O10 Y1 108.7(3) 2_665 . ?
C5 O10 Y1 132.0(6) . . ?
C5 O10 Fe1 118.9(6) . 2_665 ?
Fe1 O11 Fe2 107.0(3) . . ?
C6 O11 Fe1 132.2(6) . . ?
C6 O11 Fe2 119.9(6) . . ?
C13 O12 Fe2 118.6(7) . . ?
C10 O13 Fe2 117.7(6) . . ?
Fe1 O14 Fe2 107.0(3) . . ?
C14 O14 Fe1 133.3(6) . . ?
C14 O14 Fe2 119.6(6) . . ?
O4 N1 Y1 58.0(5) . . ?
O5 N1 Y1 58.7(5) . . ?
O5 N1 O4 116.5(9) . . ?
O6 N1 Y1 174.5(7) . . ?
O6 N1 O4 121.2(9) . . ?
O6 N1 O5 122.2(9) . . ?
O1 N2 O2 121.1(9) . . ?
O1 N2 O3 124.0(9) . . ?
O3 N2 O2 114.8(9) . . ?
C2 N3 Fe1 106.1(6) . . ?
C3 N3 Fe1 112.6(6) . . ?
C3 N3 C2 110.5(8) . . ?
C4 N3 Fe1 104.7(6) . . ?
C4 N3 C2 112.1(8) . . ?
C4 N3 C3 110.7(8) . . ?
C11 N4 Fe2 113.1(7) . . ?
C11 N4 C12 110.6(9) . . ?
C11 N4 C15 111.1(9) . . ?
C12 N4 Fe2 104.1(7) . . ?
C15 N4 Fe2 104.2(7) . . ?
C15 N4 C12 113.5(9) . . ?
C8 N5 Fe2 114.7(6) . . ?
C8 N5 C9 111.1(8) . . ?
C8 N5 C7 111.3(8) . . ?
C9 N5 Fe2 104.6(6) . . ?
C9 N5 C7 111.8(8) . . ?
C7 N5 Fe2 102.9(6) . . ?
O8 C1 H1A 110.3 . . ?
O8 C1 H1B 110.3 . . ?
O8 C1 C2 107.2(9) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
N3 C2 C1 108.9(8) . . ?
N3 C2 H2A 109.9 . . ?
N3 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.9 . . ?
N3 C4 C5 109.3(8) . 2_665 ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.7 2_665 . ?
C5 C4 H4B 109.9 2_665 . ?
O10 C5 C4 109.6(8) . 2_665 ?
O10 C5 H5A 109.8 . . ?
O10 C5 H5B 109.9 . . ?
C4 C5 H5A 109.6 2_665 . ?
C4 C5 H5B 109.7 2_665 . ?
H5A C5 H5B 108.2 . . ?
O11 C6 H6A 109.6 . . ?
O11 C6 H6B 109.6 . . ?
O11 C6 C7 110.2(9) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 H9A 110.1 . . ?
N5 C9 H9B 110.1 . . ?
N5 C9 C10 107.9(9) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
O13 C10 C9 109.0(9) . . ?
O13 C10 H10A 109.9 . . ?
O13 C10 H10B 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 110.0 . . ?
N4 C12 H12B 110.0 . . ?
N4 C12 C13 108.3(9) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
O12 C13 C12 108.9(9) . . ?
O12 C13 H13A 109.9 . . ?
O12 C13 H13B 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O14 C14 H14A 109.8 . . ?
O14 C14 H14B 109.8 . . ?
O14 C14 C15 109.2(8) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
N4 C15 C14 111.5(9) . . ?
N4 C15 H15A 109.3 . . ?
N4 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 O15 H15 109.7 . . ?
O15 C16 H16A 109.5 . . ?
O15 C16 H16B 109.5 . . ?
O15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O16 H16 109.5 . . ?
O16 C17 H17A 109.5 . . ?
O16 C17 H17B 109.5 . . ?
O16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C7 H7C 109.5 . . ?
N5 C7 H7D 109.5 . . ?
C6 C7 N5 110.5(8) . . ?
C6 C7 H7C 109.5 . . ?
C6 C7 H7D 109.5 . . ?
H7C C7 H7D 108.1 . . ?

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
Y1 O2 N2 O1 177.4(8) . . . . ?
Y1 O2 N2 O3 -0.6(10) . . . . ?
Y1 O3 N2 O1 -177.4(9) . . . . ?
Y1 O3 N2 O2 0.5(9) . . . . ?
Y1 O4 N1 O5 -5.4(9) . . . . ?
Y1 O4 N1 O6 173.6(9) . . . . ?
Y1 O5 N1 O4 5.4(9) . . . . ?
Y1 O5 N1 O6 -173.7(9) . . . . ?
Y1 O8 C1 C2 113.2(8) . . . . ?
Y1 O10 C5 C4 -166.3(6) . . . 2_665 ?
Fe1 O8 C1 C2 -42.0(10) . . . . ?
Fe1 O10 C5 C4 21.7(10) 2_665 . . 2_665 ?
Fe1 O11 C6 C7 -176.4(6) . . . . ?
Fe1 O14 C14 C15 -162.7(7) . . . . ?
Fe1 N3 C2 C1 -36.0(9) . . . . ?
Fe1 N3 C4 C5 -41.9(9) . . . 2_665 ?
Fe2 O11 C6 C7 16.0(11) . . . . ?
Fe2 O12 C13 C12 35.2(11) . . . . ?
Fe2 O13 C10 C9 33.6(11) . . . . ?
Fe2 O14 C14 C15 20.2(11) . . . . ?
Fe2 N4 C12 C13 39.5(10) . . . . ?
Fe2 N4 C15 C14 43.0(10) . . . . ?
Fe2 N5 C9 C10 40.6(9) . . . . ?
Fe2 N5 C7 C6 44.2(9) . . . . ?
O8 C1 C2 N3 50.8(11) . . . . ?
O11 C6 C7 N5 -41.2(11) . . . . ?
O14 C14 C15 N4 -43.3(12) . . . . ?
N4 C12 C13 O12 -49.9(12) . . . . ?
N5 C9 C10 O13 -49.4(11) . . . . ?
C2 N3 C4 C5 72.6(10) . . . 2_665 ?
C3 N3 C2 C1 86.4(10) . . . . ?
C3 N3 C4 C5 -163.5(8) . . . 2_665 ?
C4 N3 C2 C1 -149.6(8) . . . . ?
C8 N5 C9 C10 -83.7(10) . . . . ?
C8 N5 C7 C6 167.5(9) . . . . ?
C9 N5 C7 C6 -67.5(11) . . . . ?
C11 N4 C12 C13 -82.3(11) . . . . ?
C11 N4 C15 C14 165.1(9) . . . . ?
C12 N4 C15 C14 -69.6(12) . . . . ?
C15 N4 C12 C13 152.1(9) . . . . ?
C7 N5 C9 C10 151.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.323
_oxdiff_exptl_absorpt_empirical_full_min 0.341
