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

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

data_Y2Fe8
_database_code_depnum_ccdc_archive 'CCDC 2195974'
loop_
_audit_author_name
_audit_author_address
'manting chen'
;xiamen university
China
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2022-07-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H80 Fe8 N10 O26 Y2, 6(Cl O4)'
_chemical_formula_sum            'C61 H80 Cl6 Fe8 N10 O50 Y2'
_chemical_formula_weight         2590.67
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     2205181116
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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7425(3)
_cell_length_b                   13.5084(2)
_cell_length_c                   27.6067(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.845(2)
_cell_angle_gamma                90
_cell_volume                     5122.23(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13949
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      70.3960
_cell_measurement_theta_min      3.2010
_shelx_estimated_absorpt_T_max   0.368
_shelx_estimated_absorpt_T_min   0.189
_exptl_absorpt_coefficient_mu    12.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34779
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.272
_diffrn_reflns_theta_min         3.203
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  68.00   0.50    0.98    --   92.20 -57.00-180.00   80
  2  ω     20.00  97.00   0.50    0.98    --   92.20 -77.00-180.00  154
  3  ω     78.00 104.00   0.50    0.98    --   92.20 -77.00-120.00   52
  4  ω     29.00  73.00   0.50    0.98    --   92.20 -77.00-120.00   88
  5  ω     25.00  64.00   0.50    0.98    --   92.20 -57.00-120.00   78
  6  ω     22.00  68.00   0.50    0.98    --   92.20 -57.00 120.00   92
  7  ω     82.00 167.00   0.50    0.98    --   92.20  21.00 123.00  170
  8  ω     81.00 163.00   0.50    0.98    --   92.20  38.00  30.00  164
  9  ω    -63.00 -23.00   0.50    0.98    --  -94.70 125.00-180.00   80
 10  ω    -69.00 -44.00   0.50    0.98    --  -94.70 125.00-120.00   50
 11  ω   -110.00 -84.00   0.50    0.98    --  -94.70 125.00-180.00   52
 12  ω   -109.00 -76.00   0.50    0.98    --  -94.70 125.00-120.00   66
 13  ω    -64.00 -34.00   0.50    0.98    --  -94.70  57.00 120.00   60
 14  ω    -61.00 -24.00   0.50    0.98    --  -94.70  57.00  90.00   74
 15  ω    -63.00 -24.00   0.50    0.98    --  -94.70  57.00  60.00   78
 16  ω     14.00  47.00   0.50    0.25    --   -1.25  21.00 123.00   66
 17  ω    -62.00 -26.00   0.50    0.98    --  -94.70  57.00  30.00   72
 18  ω    -63.00 -38.00   0.50    0.98    --  -94.70  57.00   0.00   50
 19  ω    -64.00 -39.00   0.50    0.98    --  -94.70  57.00 -30.00   50
 20  ω   -124.00 -90.00   0.50    0.98    --  -94.70 -21.00 -42.00   68
 21  ω   -161.00-136.00   0.50    0.98    --  -94.70 -21.00 -42.00   50
 22  ω    -76.00   6.00   0.50    0.25    --   -1.25 -21.00 -42.00  164
 23  ω    -18.00  26.00   0.50    0.25    --   -1.25 -99.00-150.00   88
 24  ω    -17.00  29.00   0.50    0.25    --   -1.25 -99.00  90.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0620773000
_diffrn_orient_matrix_UB_12      0.0245331000
_diffrn_orient_matrix_UB_13      0.0458843000
_diffrn_orient_matrix_UB_21      -0.0933417000
_diffrn_orient_matrix_UB_22      0.0210373000
_diffrn_orient_matrix_UB_23      0.0277147000
_diffrn_orient_matrix_UB_31      -0.0040350000
_diffrn_orient_matrix_UB_32      -0.1093477000
_diffrn_orient_matrix_UB_33      0.0156278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7204
_reflns_number_total             9628
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1123P)²+19.3620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H32 of O32, H31 of O31, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H6A of O6A, All O(H,H) groups
2. Restrained distances
 Y1-H18A \\sim Y1-H18B
 with sigma of 0.02
 Fe1-O6B \\sim Fe1-O6A \\sim Fe3-O6A \\sim Fe3-O6B
 with sigma of 0.01
3. Rigid bond restraints
 C24, N5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
N2 \\sim C25 \\sim C7 \\sim C27 \\sim C13 \\sim C3: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O17 \\sim Cl1 \\sim O25 \\sim O2 \\sim O19: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O21 \\sim Cl2 \\sim O11 \\sim O23 \\sim O3: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N2 \\sim C25 \\sim C29 \\sim C7 \\sim C27 \\sim C13 \\sim C3 \\sim N32 \\sim
C33 \\sim C37 \\sim C35 \\sim C38 \\sim C34 \\sim O22 \\sim C31 \\sim O6B \\sim
C36: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O6A \\sim O6B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
5. Others
 Fixed Sof: O6B(0.5) N2(0.5) C25(0.5) H25(0.5) C29(0.5) H29(0.5) C7(0.5)
 H7(0.5) C27(0.5) H27(0.5) C13(0.5) C3(0.5) H3A(0.5) H3B(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C38(0.5) H38(0.5)
 C33(0.5) H33(0.5) N32(0.5) C31(0.5) C35(0.5) H35(0.5) C34(0.5) H34(0.5)
 O6A(0.5) H6A(0.5)
6.a Riding coordinates:
 O13(H13A,H13B)
6.b Free rotating group:
 O18(H18A,H18B)
6.c Rotating group:
 O20(H20A,H20B)
6.d Ternary CH refined with riding coordinates:
 O6A(H6A)
6.e Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C12(H12A,H12B), C14(H14A,H14B), C19(H19A,H19B), C3(H3A,H3B),
 C36(H36A,H36B)
6.f Me refined with riding coordinates:
 C37(H37A,H37B,H37C)
6.g Aromatic/amide H refined with riding coordinates:
 O31(H31), O32(H32), C10(H10), C25(H25), C29(H29), C7(H7), C27(H27), C16(H16),
 C18(H18), C20(H20), C22(H22), C26(H26), C28(H28), C30(H30), C15(H15), C2(H2),
 C17(H17), C9(H9), C5(H5), C21(H21), C11(H11), C23(H23), C38(H38), C33(H33),
 C35(H35), C34(H34)
6.h Fitted hexagon refined as free rotating group:
 N2(C25,C29,C7,C27,C13), C38(C33,N32,C31,C35,C34)
;
_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
Y1 Y 0.55273(5) 0.34062(4) 0.42057(2) 0.04808(19) Uani 1 1 d D . . . .
Fe1 Fe 0.58983(8) 0.58803(8) 0.40772(3) 0.0459(3) Uani 1 1 d D . . . .
Fe4 Fe 0.39699(8) 0.49034(8) 0.48598(3) 0.0440(3) Uani 1 1 d . . . . .
Fe2 Fe 0.69257(9) 0.64435(8) 0.59343(4) 0.0515(3) Uani 1 1 d . . . . .
Fe3 Fe 0.67246(10) 0.72962(8) 0.49280(4) 0.0556(3) Uani 1 1 d D . . . .
Cl1 Cl 0.45381(15) 0.35638(14) 0.23533(6) 0.0587(5) Uani 1 1 d . U . . .
Cl3 Cl 0.57335(17) 0.98371(14) 0.33175(6) 0.0643(5) Uani 1 1 d . . . . .
Cl2 Cl 0.1452(4) 0.8062(3) 0.46885(14) 0.1452(16) Uani 1 1 d . U . . .
O1 O 0.5195(4) 0.5099(3) 0.45194(15) 0.0472(11) Uani 1 1 d . . . . .
O4 O 0.5959(4) 0.6542(3) 0.53803(15) 0.0465(11) Uani 1 1 d . . . . .
O6B O 0.694(4) 0.587(3) 0.465(2) 0.053(4) Uani 0.5 1 d D U P A 2
O31 O 0.3707(4) 0.6251(3) 0.50560(16) 0.0514(12) Uani 1 1 d . . . . .
H31 H 0.331783 0.670829 0.487394 0.062 Uiso 1 1 calc R U . . .
O10 O 0.5784(4) 0.7222(3) 0.43551(16) 0.0510(12) Uani 1 1 d . . . . .
O12 O 0.6247(4) 0.4630(3) 0.37755(16) 0.0507(11) Uani 1 1 d . . . . .
O14 O 0.2971(4) 0.4910(4) 0.43346(16) 0.0532(12) Uani 1 1 d . . . . .
O32 O 0.5792(4) 0.6337(4) 0.63208(16) 0.0546(12) Uani 1 1 d . . . . .
H32 H 0.577686 0.620665 0.665854 0.066 Uiso 1 1 calc R U . . .
O18 O 0.5177(5) 0.1755(4) 0.4362(2) 0.0659(15) Uani 1 1 d G . . . .
H18A H 0.467584 0.151894 0.450802 0.099 Uiso 1 1 d DG U . . .
H18B H 0.548446 0.123456 0.426193 0.099 Uiso 1 1 d DG U . . .
O20 O 0.5882(5) 0.2593(4) 0.34517(18) 0.0643(14) Uani 1 1 d . . . . .
H20A H 0.538875 0.219720 0.335493 0.096 Uiso 1 1 d R U . . .
H20B H 0.638065 0.217132 0.349531 0.096 Uiso 1 1 d R U . . .
O22 O 0.6365(5) 0.8574(4) 0.51329(18) 0.0670(15) Uani 1 1 d . U . . .
O24 O 0.7817(4) 0.7015(4) 0.54440(18) 0.0642(14) Uani 1 1 d . . . . .
N1 N 0.4688(5) 0.6459(4) 0.3678(2) 0.0506(14) Uani 1 1 d . . . . .
O25 O 0.3781(5) 0.4004(5) 0.2618(2) 0.0753(17) Uani 1 1 d . U . . .
O13 O 0.7142(5) 0.2680(4) 0.4208(2) 0.0727(16) Uani 1 1 d . . . . .
H13A H 0.711914 0.207355 0.432218 0.109 Uiso 1 1 d R U . . .
H13B H 0.752964 0.299406 0.441568 0.109 Uiso 1 1 d R U . . .
O7 O 0.5436(5) 1.0625(4) 0.3010(2) 0.0768(17) Uani 1 1 d . . . . .
N4 N 0.6837(4) 0.6351(4) 0.35158(19) 0.0497(14) Uani 1 1 d . . . . .
O15 O 0.5281(5) 0.8931(4) 0.3172(2) 0.0766(17) Uani 1 1 d . . . . .
N5 N 0.7258(6) 0.7883(5) 0.6233(2) 0.0647(17) Uani 1 1 d . U . . .
N3 N 0.1996(5) 0.4265(5) 0.3589(2) 0.0587(16) Uani 1 1 d . . . . .
O2 O 0.4214(6) 0.3369(5) 0.1883(2) 0.090(2) Uani 1 1 d . U . . .
O17 O 0.4739(6) 0.2598(5) 0.2582(3) 0.100(2) Uani 1 1 d . U . . .
C1 C 0.4360(6) 0.7325(5) 0.3840(3) 0.0536(18) Uani 1 1 d . . . . .
O9 O 0.5556(9) 1.0060(5) 0.3804(2) 0.129(4) Uani 1 1 d . . . . .
C4 C 0.1754(6) 0.5168(6) 0.3718(3) 0.060(2) Uani 1 1 d . . . . .
C6 C 0.7226(6) 0.5610(6) 0.3259(2) 0.0567(18) Uani 1 1 d . . . . .
O19 O 0.5378(6) 0.4108(7) 0.2389(4) 0.119(3) Uani 1 1 d . U . . .
C8 C 0.2216(6) 0.5569(6) 0.4178(3) 0.0579(19) Uani 1 1 d . . . . .
H8A H 0.248808 0.623594 0.411983 0.069 Uiso 1 1 calc R U . . .
H8B H 0.172314 0.562538 0.443040 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7035(6) 0.7293(6) 0.3390(2) 0.0563(18) Uani 1 1 d . . . . .
H10 H 0.674026 0.782083 0.355967 0.068 Uiso 1 1 calc R U . . .
C12 C 0.4915(6) 0.7766(5) 0.4267(3) 0.0574(19) Uani 1 1 d . . . . .
H12A H 0.507359 0.846665 0.419960 0.069 Uiso 1 1 calc R U . . .
H12B H 0.451044 0.774518 0.455750 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6931(6) 0.4585(6) 0.3407(3) 0.0581(19) Uani 1 1 d . . . . .
H14A H 0.664511 0.422843 0.312357 0.070 Uiso 1 1 calc R U . . .
H14B H 0.751283 0.421357 0.352567 0.070 Uiso 1 1 calc R U . . .
N2 N 0.7788(7) 0.8155(7) 0.4533(3) 0.057(2) Uani 0.5 1 d G U P A 1
C25 C 0.8535(8) 0.7841(7) 0.4243(4) 0.075(2) Uani 0.5 1 d G U P A 1
H25 H 0.867456 0.715489 0.421454 0.090 Uiso 0.5 1 calc R U P A 1
C29 C 0.9079(8) 0.8530(9) 0.3994(4) 0.083(3) Uani 0.5 1 d G U P A 1
H29 H 0.959055 0.831553 0.379538 0.100 Uiso 0.5 1 calc R U P A 1
C7 C 0.8876(8) 0.9534(8) 0.4035(4) 0.079(3) Uani 0.5 1 d G U P A 1
H7 H 0.924765 1.000536 0.386505 0.095 Uiso 0.5 1 calc R U P A 1
C27 C 0.8128(8) 0.9849(6) 0.4326(4) 0.070(3) Uani 0.5 1 d G U P A 1
H27 H 0.798876 1.053456 0.435389 0.084 Uiso 0.5 1 calc R U P A 1
C13 C 0.7584(7) 0.9159(7) 0.4575(3) 0.059(3) Uani 0.5 1 d G U P A 1
C16 C 0.4239(6) 0.6033(6) 0.3286(3) 0.061(2) Uani 1 1 d . . . . .
H16 H 0.447928 0.542130 0.316891 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7848(6) 0.5787(7) 0.2884(3) 0.068(2) Uani 1 1 d . . . . .
H18 H 0.812733 0.525527 0.271161 0.082 Uiso 1 1 calc R U . . .
C20 C 0.7657(7) 0.7509(7) 0.3020(3) 0.067(2) Uani 1 1 d . . . . .
H20 H 0.780675 0.817552 0.294261 0.081 Uiso 1 1 calc R U . . .
C22 C 0.6808(7) 0.8336(6) 0.6594(3) 0.072(2) Uani 1 1 d . . . . .
H22 H 0.628329 0.801337 0.674575 0.086 Uiso 1 1 calc R U . . .
C24 C 0.7986(8) 0.8340(7) 0.6019(3) 0.074(2) Uani 1 1 d . U . . .
O5 O 0.6774(6) 0.9717(6) 0.3281(4) 0.124(3) Uani 1 1 d . . . . .
C26 C 0.1096(7) 0.5749(7) 0.3443(3) 0.075(3) Uani 1 1 d . . . . .
H26 H 0.093407 0.640036 0.354199 0.090 Uiso 1 1 calc R U . . .
C28 C 0.0945(7) 0.4407(8) 0.2890(3) 0.077(3) Uani 1 1 d . . . . .
H28 H 0.066772 0.411929 0.260388 0.092 Uiso 1 1 calc R U . . .
C30 C 0.3449(7) 0.6460(7) 0.3054(3) 0.071(2) Uani 1 1 d . . . . .
H30 H 0.314951 0.615571 0.277661 0.085 Uiso 1 1 calc R U . . .
O21 O 0.2455(8) 0.7913(8) 0.4797(4) 0.158(4) Uani 1 1 d . U . . .
C15 C 0.1612(6) 0.3887(7) 0.3178(3) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.180183 0.324246 0.308037 0.076 Uiso 1 1 calc R U . . .
C2 C 0.3560(7) 0.7786(6) 0.3626(3) 0.071(2) Uani 1 1 d . . . . .
H2 H 0.333083 0.839708 0.374872 0.086 Uiso 1 1 calc R U . . .
C17 C 0.0693(7) 0.5349(7) 0.3028(3) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.023912 0.572120 0.283543 0.089 Uiso 1 1 calc R U . . .
C9 C 0.8050(7) 0.6751(7) 0.2770(3) 0.073(2) Uani 1 1 d . . . . .
H9 H 0.847133 0.689051 0.251241 0.087 Uiso 1 1 calc R U . . .
C19 C 0.8461(8) 0.7772(8) 0.5620(3) 0.082(3) Uani 1 1 d . . . . .
H19A H 0.861640 0.822736 0.535198 0.099 Uiso 1 1 calc R U . . .
H19B H 0.907633 0.747160 0.574474 0.099 Uiso 1 1 calc R U . . .
C5 C 0.7100(10) 0.9279(8) 0.6752(4) 0.091(3) Uani 1 1 d . . . . .
H5 H 0.677319 0.958990 0.700955 0.109 Uiso 1 1 calc R U . . .
C21 C 0.3097(7) 0.7345(7) 0.3232(4) 0.076(3) Uani 1 1 d . . . . .
H21 H 0.253970 0.764659 0.308263 0.091 Uiso 1 1 calc R U . . .
C11 C 0.8298(9) 0.9292(8) 0.6166(4) 0.096(4) Uani 1 1 d . . . . .
H11 H 0.881519 0.961317 0.600770 0.115 Uiso 1 1 calc R U . . .
C23 C 0.7841(10) 0.9747(8) 0.6542(5) 0.105(4) Uani 1 1 d . . . . .
H23 H 0.804493 1.038229 0.665137 0.126 Uiso 1 1 calc R U . . .
C3 C 0.6859(16) 0.9381(16) 0.4862(6) 0.064(3) Uani 0.5 1 d . U P A 1
H3A H 0.635273 0.972397 0.466129 0.077 Uiso 0.5 1 calc R U P A 1
H3B H 0.711078 0.986570 0.510364 0.077 Uiso 0.5 1 calc R U P A 1
O11 O 0.1153(11) 0.9044(9) 0.4740(6) 0.203(5) Uani 1 1 d . U . . .
O23 O 0.1389(12) 0.7952(13) 0.4176(5) 0.223(6) Uani 1 1 d . U . . .
O3 O 0.1002(15) 0.7255(14) 0.4919(7) 0.260(7) Uani 1 1 d . U . . .
C36 C 0.7920(12) 0.5623(14) 0.4565(6) 0.066(3) Uani 0.5 1 d . U P A 2
H36A H 0.798333 0.511396 0.431004 0.080 Uiso 0.5 1 calc R U P A 2
H36B H 0.827592 0.541212 0.486511 0.080 Uiso 0.5 1 calc R U P A 2
C37 C 0.6479(19) 0.9525(18) 0.5022(8) 0.087(5) Uani 0.5 1 d . U P A 2
H37A H 0.612736 0.993585 0.525055 0.131 Uiso 0.5 1 calc R U P A 2
H37B H 0.717277 0.969364 0.504046 0.131 Uiso 0.5 1 calc R U P A 2
H37C H 0.622068 0.964608 0.469188 0.131 Uiso 0.5 1 calc R U P A 2
C38 C 0.8909(10) 0.8599(9) 0.4061(5) 0.087(3) Uani 0.5 1 d G U P A 2
H38 H 0.913115 0.922428 0.395230 0.105 Uiso 0.5 1 calc R U P A 2
C33 C 0.8098(9) 0.8542(8) 0.4347(5) 0.080(2) Uani 0.5 1 d G U P A 2
H33 H 0.776537 0.912855 0.443490 0.096 Uiso 0.5 1 calc R U P A 2
N32 N 0.7773(8) 0.7627(10) 0.4506(4) 0.081(3) Uani 0.5 1 d G U P A 2
C31 C 0.8259(10) 0.6768(8) 0.4377(5) 0.087(3) Uani 0.5 1 d G U P A 2
C35 C 0.9070(10) 0.6825(9) 0.4091(5) 0.096(3) Uani 0.5 1 d G U P A 2
H35 H 0.940281 0.623816 0.400307 0.115 Uiso 0.5 1 calc R U P A 2
C34 C 0.9395(9) 0.7740(12) 0.3932(5) 0.095(3) Uani 0.5 1 d G U P A 2
H34 H 0.994988 0.777906 0.373638 0.114 Uiso 0.5 1 calc R U P A 2
O6A O 0.698(4) 0.589(2) 0.4629(19) 0.047(4) Uani 0.5 1 d D U P A 1
H6A H 0.765260 0.565665 0.456850 0.071 Uiso 0.5 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Fe1 3.4011(12) . ?
Y1 Fe4 3.4975(11) 3_666 ?
Y1 Fe4 3.4900(12) . ?
Y1 Fe2 3.3869(15) 3_666 ?
Y1 O1 2.493(4) . ?
Y1 O4 2.373(5) 3_666 ?
Y1 O31 2.310(4) 3_666 ?
Y1 O12 2.279(5) . ?
Y1 O32 2.313(5) 3_666 ?
Y1 O18 2.325(5) . ?
Y1 O20 2.417(5) . ?
Y1 O13 2.426(6) . ?
Fe1 O1 1.901(5) . ?
Fe1 O6B 2.090(7) . ?
Fe1 O10 1.976(5) . ?
Fe1 O12 1.950(5) . ?
Fe1 N1 2.115(6) . ?
Fe1 N4 2.144(6) . ?
Fe1 O6A 2.091(7) . ?
Fe4 Fe4 2.923(2) 3_666 ?
Fe4 O1 1.972(5) . ?
Fe4 O1 2.031(5) 3_666 ?
Fe4 O4 2.066(4) 3_666 ?
Fe4 O6B 2.15(9) 3_666 ?
Fe4 O31 1.937(5) . ?
Fe4 O14 1.964(5) . ?
Fe4 O6A 2.23(9) 3_666 ?
Fe2 O4 1.998(5) . ?
Fe2 O14 1.980(5) 3_666 ?
Fe2 O32 1.921(5) . ?
Fe2 O24 2.008(6) . ?
Fe2 N5 2.155(6) . ?
Fe2 N3 2.173(6) 3_666 ?
Fe3 O4 1.947(5) . ?
Fe3 O6B 2.102(7) . ?
Fe3 O10 2.013(5) . ?
Fe3 O22 1.887(6) . ?
Fe3 O24 2.071(5) . ?
Fe3 N2 2.184(7) . ?
Fe3 N32 1.934(9) . ?
Fe3 O6A 2.103(7) . ?
Cl1 O25 1.421(6) . ?
Cl1 O2 1.385(6) . ?
Cl1 O17 1.472(7) . ?
Cl1 O19 1.369(8) . ?
Cl3 O7 1.414(6) . ?
Cl3 O15 1.425(6) . ?
Cl3 O9 1.405(7) . ?
Cl3 O5 1.446(9) . ?
Cl2 O21 1.415(11) . ?
Cl2 O11 1.399(12) . ?
Cl2 O23 1.423(12) . ?
Cl2 O3 1.414(17) . ?
O6B C36 1.41(6) . ?
O31 H31 0.9500 . ?
O10 C12 1.417(9) . ?
O12 C14 1.408(8) . ?
O14 C8 1.425(9) . ?
O32 H32 0.9500 . ?
O18 H18A 0.8701 . ?
O18 H18B 0.8700 . ?
O20 H20A 0.8969 . ?
O20 H20B 0.8965 . ?
O22 C3 1.50(2) . ?
O22 C37 1.33(2) . ?
O24 C19 1.428(10) . ?
N1 C1 1.335(9) . ?
N1 C16 1.357(9) . ?
O13 H13A 0.8797 . ?
O13 H13B 0.8797 . ?
N4 C6 1.348(9) . ?
N4 C10 1.349(9) . ?
N5 C22 1.339(11) . ?
N5 C24 1.329(12) . ?
N3 C4 1.317(10) . ?
N3 C15 1.337(9) . ?
C1 C12 1.508(10) . ?
C1 C2 1.380(11) . ?
C4 C8 1.502(10) . ?
C4 C26 1.403(11) . ?
C6 C14 1.504(11) . ?
C6 C18 1.383(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C20 1.385(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N2 C25 1.3900 . ?
N2 C13 1.3900 . ?
C25 H25 0.9500 . ?
C25 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C13 1.3900 . ?
C13 C3 1.33(2) . ?
C16 H16 0.9500 . ?
C16 C30 1.370(12) . ?
C18 H18 0.9500 . ?
C18 C9 1.371(13) . ?
C20 H20 0.9500 . ?
C20 C9 1.356(13) . ?
C22 H22 0.9500 . ?
C22 C5 1.401(13) . ?
C24 C19 1.509(14) . ?
C24 C11 1.411(13) . ?
C26 H26 0.9500 . ?
C26 C17 1.367(12) . ?
C28 H28 0.9500 . ?
C28 C15 1.384(12) . ?
C28 C17 1.376(14) . ?
C30 H30 0.9500 . ?
C30 C21 1.386(13) . ?
C15 H15 0.9500 . ?
C2 H2 0.9500 . ?
C2 C21 1.378(13) . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C23 1.346(18) . ?
C21 H21 0.9500 . ?
C11 H11 0.9500 . ?
C11 C23 1.376(18) . ?
C23 H23 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C31 1.70(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C33 1.3900 . ?
C38 C34 1.3900 . ?
C33 H33 0.9500 . ?
C33 N32 1.3900 . ?
N32 C31 1.3900 . ?
C31 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
O6A H6A 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 Y1 Fe4 65.23(3) . . ?
Fe1 Y1 Fe4 53.75(2) . 3_666 ?
Fe4 Y1 Fe4 49.45(3) . 3_666 ?
Fe2 Y1 Fe1 94.66(3) 3_666 . ?
Fe2 Y1 Fe4 102.55(3) 3_666 3_666 ?
Fe2 Y1 Fe4 53.10(3) 3_666 . ?
O1 Y1 Fe1 33.32(11) . . ?
O1 Y1 Fe4 34.80(10) . 3_666 ?
O1 Y1 Fe4 33.53(11) . . ?
O1 Y1 Fe2 77.99(12) . 3_666 ?
O4 Y1 Fe1 98.95(11) 3_666 . ?
O4 Y1 Fe4 77.19(11) 3_666 3_666 ?
O4 Y1 Fe4 35.15(11) 3_666 . ?
O4 Y1 Fe2 35.35(11) 3_666 3_666 ?
O4 Y1 O1 68.64(16) 3_666 . ?
O4 Y1 O20 128.93(19) 3_666 . ?
O4 Y1 O13 144.30(18) 3_666 . ?
O31 Y1 Fe1 80.20(12) 3_666 . ?
O31 Y1 Fe4 72.36(12) 3_666 . ?
O31 Y1 Fe4 31.24(12) 3_666 3_666 ?
O31 Y1 Fe2 120.80(13) 3_666 3_666 ?
O31 Y1 O1 65.99(16) 3_666 . ?
O31 Y1 O4 86.77(16) 3_666 3_666 ?
O31 Y1 O32 148.20(17) 3_666 3_666 ?
O31 Y1 O18 96.86(19) 3_666 . ?
O31 Y1 O20 138.8(2) 3_666 . ?
O31 Y1 O13 71.85(18) 3_666 . ?
O12 Y1 Fe1 33.30(12) . . ?
O12 Y1 Fe4 80.34(11) . 3_666 ?
O12 Y1 Fe4 97.64(12) . . ?
O12 Y1 Fe2 110.12(13) . 3_666 ?
O12 Y1 O1 66.62(16) . . ?
O12 Y1 O4 128.62(16) . 3_666 ?
O12 Y1 O31 96.99(17) . 3_666 ?
O12 Y1 O32 84.75(17) . 3_666 ?
O12 Y1 O18 152.63(18) . . ?
O12 Y1 O20 77.17(17) . . ?
O12 Y1 O13 83.2(2) . . ?
O32 Y1 Fe1 84.52(12) 3_666 . ?
O32 Y1 Fe4 119.87(12) 3_666 3_666 ?
O32 Y1 Fe4 75.94(12) 3_666 . ?
O32 Y1 Fe2 33.08(12) 3_666 3_666 ?
O32 Y1 O1 86.12(16) 3_666 . ?
O32 Y1 O4 68.22(16) 3_666 3_666 ?
O32 Y1 O18 95.6(2) 3_666 . ?
O32 Y1 O20 72.69(19) 3_666 . ?
O32 Y1 O13 139.49(18) 3_666 . ?
O18 Y1 Fe1 174.07(14) . . ?
O18 Y1 Fe4 109.02(14) . . ?
O18 Y1 Fe4 121.78(14) . 3_666 ?
O18 Y1 Fe2 82.38(16) . 3_666 ?
O18 Y1 O1 140.75(17) . . ?
O18 Y1 O4 75.66(18) . 3_666 ?
O18 Y1 O20 76.85(19) . . ?
O18 Y1 O13 78.9(2) . . ?
O20 Y1 Fe1 108.77(13) . . ?
O20 Y1 Fe4 148.53(15) . . ?
O20 Y1 Fe4 153.06(15) . 3_666 ?
O20 Y1 Fe2 99.00(16) . 3_666 ?
O20 Y1 O1 139.50(16) . . ?
O20 Y1 O13 66.9(2) . . ?
O13 Y1 Fe1 104.90(16) . . ?
O13 Y1 Fe4 144.02(13) . . ?
O13 Y1 Fe4 95.93(14) . 3_666 ?
O13 Y1 Fe2 158.67(15) . 3_666 ?
O13 Y1 O1 123.21(19) . . ?
O1 Fe1 Y1 46.09(14) . . ?
O1 Fe1 O6B 82(2) . . ?
O1 Fe1 O10 102.21(19) . . ?
O1 Fe1 O12 86.0(2) . . ?
O1 Fe1 N1 97.6(2) . . ?
O1 Fe1 N4 163.5(2) . . ?
O1 Fe1 O6A 84(2) . . ?
O6B Fe1 Y1 90.9(14) . . ?
O6B Fe1 N1 154.4(5) . . ?
O6B Fe1 N4 98(2) . . ?
O10 Fe1 Y1 147.85(13) . . ?
O10 Fe1 O6B 77.0(3) . . ?
O10 Fe1 N1 78.0(2) . . ?
O10 Fe1 N4 93.8(2) . . ?
O10 Fe1 O6A 77.0(3) . . ?
O12 Fe1 Y1 39.91(14) . . ?
O12 Fe1 O6B 98.3(4) . . ?
O12 Fe1 O10 169.7(2) . . ?
O12 Fe1 N1 107.3(2) . . ?
O12 Fe1 N4 77.7(2) . . ?
O12 Fe1 O6A 98.0(4) . . ?
N1 Fe1 Y1 107.44(16) . . ?
N1 Fe1 N4 89.7(2) . . ?
N1 Fe1 O6A 154.7(4) . . ?
N4 Fe1 Y1 117.53(16) . . ?
N4 Fe1 O6A 95(2) . . ?
O6A Fe1 Y1 92.1(13) . . ?
Y1 Fe4 Y1 130.55(3) . 3_666 ?
Fe4 Fe4 Y1 65.41(4) 3_666 . ?
Fe4 Fe4 Y1 65.14(4) 3_666 3_666 ?
O1 Fe4 Y1 96.46(13) . 3_666 ?
O1 Fe4 Y1 44.28(13) . . ?
O1 Fe4 Y1 95.53(13) 3_666 . ?
O1 Fe4 Y1 44.44(13) 3_666 3_666 ?
O1 Fe4 Fe4 43.92(13) . 3_666 ?
O1 Fe4 Fe4 42.33(14) 3_666 3_666 ?
O1 Fe4 O1 86.25(18) . 3_666 ?
O1 Fe4 O4 85.62(19) . 3_666 ?
O1 Fe4 O4 103.76(18) 3_666 3_666 ?
O1 Fe4 O6B 77.8(3) 3_666 3_666 ?
O1 Fe4 O6B 152.8(4) . 3_666 ?
O1 Fe4 O6A 153.1(4) . 3_666 ?
O1 Fe4 O6A 77.9(3) 3_666 3_666 ?
O4 Fe4 Y1 147.53(12) 3_666 3_666 ?
O4 Fe4 Y1 41.39(13) 3_666 . ?
O4 Fe4 Fe4 96.53(15) 3_666 3_666 ?
O4 Fe4 O6B 77.2(3) 3_666 3_666 ?
O4 Fe4 O6A 77.4(3) 3_666 3_666 ?
O6B Fe4 Y1 115.2(3) 3_666 . ?
O6B Fe4 O6A 0.3(4) 3_666 3_666 ?
O31 Fe4 Y1 144.32(16) . . ?
O31 Fe4 Y1 38.20(14) . 3_666 ?
O31 Fe4 Fe4 91.70(16) . 3_666 ?
O31 Fe4 O1 100.2(2) . . ?
O31 Fe4 O1 82.59(19) . 3_666 ?
O31 Fe4 O4 171.8(2) . 3_666 ?
O31 Fe4 O6B 99.3(4) . 3_666 ?
O31 Fe4 O14 94.0(2) . . ?
O31 Fe4 O6A 99.1(3) . 3_666 ?
O14 Fe4 Y1 92.64(15) . . ?
O14 Fe4 Y1 131.18(15) . 3_666 ?
O14 Fe4 Fe4 147.45(16) . 3_666 ?
O14 Fe4 O1 170.1(2) . 3_666 ?
O14 Fe4 O1 103.6(2) . . ?
O14 Fe4 O4 78.85(19) . 3_666 ?
O14 Fe4 O6B 93.7(3) . 3_666 ?
O14 Fe4 O6A 93.5(3) . 3_666 ?
O6A Fe4 Y1 115.4(3) 3_666 . ?
O6A Fe4 Y1 87.28(17) 3_666 3_666 ?
O6A Fe4 Fe4 117.1(3) 3_666 3_666 ?
O4 Fe2 Y1 43.41(13) . 3_666 ?
O4 Fe2 O24 82.2(2) . . ?
O4 Fe2 N5 111.1(2) . . ?
O4 Fe2 N3 156.5(2) . 3_666 ?
O14 Fe2 Y1 95.47(16) 3_666 3_666 ?
O14 Fe2 O4 80.12(19) 3_666 . ?
O14 Fe2 O24 92.8(2) 3_666 . ?
O14 Fe2 N5 163.7(3) 3_666 . ?
O14 Fe2 N3 76.4(2) 3_666 3_666 ?
O32 Fe2 Y1 41.07(14) . 3_666 ?
O32 Fe2 O4 84.19(19) . . ?
O32 Fe2 O14 102.0(2) . 3_666 ?
O32 Fe2 O24 157.8(2) . . ?
O32 Fe2 N5 91.2(3) . . ?
O32 Fe2 N3 100.4(2) . 3_666 ?
O24 Fe2 Y1 121.76(16) . 3_666 ?
O24 Fe2 N5 77.6(3) . . ?
O24 Fe2 N3 99.2(2) . 3_666 ?
N5 Fe2 Y1 100.8(2) . 3_666 ?
N5 Fe2 N3 91.9(2) . 3_666 ?
N3 Fe2 Y1 138.80(18) 3_666 3_666 ?
O4 Fe3 O6B 81(2) . . ?
O4 Fe3 O10 97.5(2) . . ?
O4 Fe3 O24 81.8(2) . . ?
O4 Fe3 N2 169.2(3) . . ?
O4 Fe3 O6A 83(2) . . ?
O10 Fe3 O6B 76.0(3) . . ?
O10 Fe3 O24 164.6(2) . . ?
O10 Fe3 N2 93.3(3) . . ?
O10 Fe3 O6A 75.9(2) . . ?
O22 Fe3 O4 97.7(2) . . ?
O22 Fe3 O6B 172.0(7) . . ?
O22 Fe3 O10 96.5(2) . . ?
O22 Fe3 O24 98.8(2) . . ?
O22 Fe3 N2 81.3(3) . . ?
O22 Fe3 N32 100.2(5) . . ?
O22 Fe3 O6A 172.4(3) . . ?
O24 Fe3 O6B 88.8(3) . . ?
O24 Fe3 N2 87.7(3) . . ?
O24 Fe3 O6A 88.8(2) . . ?
N32 Fe3 O4 159.4(4) . . ?
N32 Fe3 O6B 83(2) . . ?
N32 Fe3 O10 90.6(4) . . ?
N32 Fe3 O24 85.4(4) . . ?
O6A Fe3 N2 99(2) . . ?
O25 Cl1 O17 106.3(4) . . ?
O2 Cl1 O25 110.1(4) . . ?
O2 Cl1 O17 106.6(4) . . ?
O19 Cl1 O25 111.5(5) . . ?
O19 Cl1 O2 114.5(5) . . ?
O19 Cl1 O17 107.3(5) . . ?
O7 Cl3 O15 111.2(4) . . ?
O7 Cl3 O5 108.1(5) . . ?
O15 Cl3 O5 107.9(4) . . ?
O9 Cl3 O7 110.9(4) . . ?
O9 Cl3 O15 111.5(5) . . ?
O9 Cl3 O5 107.0(7) . . ?
O21 Cl2 O23 102.9(8) . . ?
O11 Cl2 O21 113.7(8) . . ?
O11 Cl2 O23 101.0(9) . . ?
O11 Cl2 O3 123.4(12) . . ?
O3 Cl2 O21 103.5(10) . . ?
O3 Cl2 O23 110.7(12) . . ?
Fe1 O1 Y1 100.59(18) . . ?
Fe1 O1 Fe4 147.1(3) . . ?
Fe1 O1 Fe4 104.9(2) . 3_666 ?
Fe4 O1 Y1 102.19(19) . . ?
Fe4 O1 Y1 100.76(18) 3_666 . ?
Fe4 O1 Fe4 93.75(18) . 3_666 ?
Fe4 O4 Y1 103.46(19) 3_666 3_666 ?
Fe2 O4 Y1 101.24(17) . 3_666 ?
Fe2 O4 Fe4 98.3(2) . 3_666 ?
Fe3 O4 Y1 141.7(2) . 3_666 ?
Fe3 O4 Fe4 104.9(2) . 3_666 ?
Fe3 O4 Fe2 99.5(2) . . ?
Fe1 O6B Fe4 95(3) . 3_666 ?
Fe1 O6B Fe3 99.9(4) . . ?
Fe3 O6B Fe4 97(3) . 3_666 ?
C36 O6B Fe1 121(3) . . ?
C36 O6B Fe3 115(3) . . ?
Y1 O31 H31 124.7 3_666 . ?
Fe4 O31 Y1 110.6(2) . 3_666 ?
Fe4 O31 H31 124.7 . . ?
Fe1 O10 Fe3 107.1(2) . . ?
C12 O10 Fe1 119.1(4) . . ?
C12 O10 Fe3 128.7(4) . . ?
Fe1 O12 Y1 106.8(2) . . ?
C14 O12 Y1 131.0(4) . . ?
C14 O12 Fe1 121.6(4) . . ?
Fe4 O14 Fe2 102.5(2) . 3_666 ?
C8 O14 Fe4 135.4(4) . . ?
C8 O14 Fe2 121.6(4) . 3_666 ?
Y1 O32 H32 127.1 3_666 . ?
Fe2 O32 Y1 105.85(19) . 3_666 ?
Fe2 O32 H32 127.1 . . ?
Y1 O18 H18A 127.6 . . ?
Y1 O18 H18B 127.7 . . ?
H18A O18 H18B 104.5 . . ?
Y1 O20 H20A 110.9 . . ?
Y1 O20 H20B 110.3 . . ?
H20A O20 H20B 103.2 . . ?
C3 O22 Fe3 112.9(9) . . ?
C37 O22 Fe3 141.2(12) . . ?
Fe2 O24 Fe3 95.2(2) . . ?
C19 O24 Fe2 115.5(5) . . ?
C19 O24 Fe3 122.0(5) . . ?
C1 N1 Fe1 114.7(5) . . ?
C1 N1 C16 119.2(7) . . ?
C16 N1 Fe1 126.1(5) . . ?
Y1 O13 H13A 109.5 . . ?
Y1 O13 H13B 110.0 . . ?
H13A O13 H13B 104.0 . . ?
C6 N4 Fe1 114.7(5) . . ?
C6 N4 C10 118.6(6) . . ?
C10 N4 Fe1 126.6(5) . . ?
C22 N5 Fe2 126.8(7) . . ?
C24 N5 Fe2 113.7(6) . . ?
C24 N5 C22 119.4(8) . . ?
C4 N3 Fe2 114.6(5) . 3_666 ?
C4 N3 C15 119.2(7) . . ?
C15 N3 Fe2 126.1(6) . 3_666 ?
N1 C1 C12 116.1(6) . . ?
N1 C1 C2 121.7(7) . . ?
C2 C1 C12 122.2(7) . . ?
N3 C4 C8 117.4(7) . . ?
N3 C4 C26 122.3(8) . . ?
C26 C4 C8 120.3(8) . . ?
N4 C6 C14 115.2(6) . . ?
N4 C6 C18 122.0(8) . . ?
C18 C6 C14 122.8(7) . . ?
O14 C8 C4 108.3(6) . . ?
O14 C8 H8A 110.0 . . ?
O14 C8 H8B 110.0 . . ?
C4 C8 H8A 110.0 . . ?
C4 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N4 C10 H10 119.3 . . ?
N4 C10 C20 121.5(7) . . ?
C20 C10 H10 119.3 . . ?
O10 C12 C1 109.3(6) . . ?
O10 C12 H12A 109.8 . . ?
O10 C12 H12B 109.8 . . ?
C1 C12 H12A 109.8 . . ?
C1 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
O12 C14 C6 110.5(6) . . ?
O12 C14 H14A 109.6 . . ?
O12 C14 H14B 109.6 . . ?
C6 C14 H14A 109.6 . . ?
C6 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C25 N2 Fe3 130.1(5) . . ?
C25 N2 C13 120.0 . . ?
C13 N2 Fe3 109.7(5) . . ?
N2 C25 H25 120.0 . . ?
N2 C25 C29 120.0 . . ?
C29 C25 H25 120.0 . . ?
C25 C29 H29 120.0 . . ?
C7 C29 C25 120.0 . . ?
C7 C29 H29 120.0 . . ?
C29 C7 H7 120.0 . . ?
C29 C7 C27 120.0 . . ?
C27 C7 H7 120.0 . . ?
C7 C27 H27 120.0 . . ?
C13 C27 C7 120.0 . . ?
C13 C27 H27 120.0 . . ?
C27 C13 N2 120.0 . . ?
C3 C13 N2 115.2(11) . . ?
C3 C13 C27 124.8(11) . . ?
N1 C16 H16 119.1 . . ?
N1 C16 C30 121.9(8) . . ?
C30 C16 H16 119.1 . . ?
C6 C18 H18 120.9 . . ?
C9 C18 C6 118.1(8) . . ?
C9 C18 H18 120.9 . . ?
C10 C20 H20 120.6 . . ?
C9 C20 C10 118.9(8) . . ?
C9 C20 H20 120.6 . . ?
N5 C22 H22 119.6 . . ?
N5 C22 C5 120.8(11) . . ?
C5 C22 H22 119.6 . . ?
N5 C24 C19 116.0(8) . . ?
N5 C24 C11 121.5(10) . . ?
C11 C24 C19 122.6(10) . . ?
C4 C26 H26 121.0 . . ?
C17 C26 C4 118.1(9) . . ?
C17 C26 H26 121.0 . . ?
C15 C28 H28 120.7 . . ?
C17 C28 H28 120.7 . . ?
C17 C28 C15 118.6(8) . . ?
C16 C30 H30 120.7 . . ?
C16 C30 C21 118.5(9) . . ?
C21 C30 H30 120.7 . . ?
N3 C15 C28 121.9(9) . . ?
N3 C15 H15 119.1 . . ?
C28 C15 H15 119.1 . . ?
C1 C2 H2 120.5 . . ?
C21 C2 C1 118.9(9) . . ?
C21 C2 H2 120.5 . . ?
C26 C17 C28 119.8(8) . . ?
C26 C17 H17 120.1 . . ?
C28 C17 H17 120.1 . . ?
C18 C9 H9 119.6 . . ?
C20 C9 C18 120.8(8) . . ?
C20 C9 H9 119.6 . . ?
O24 C19 C24 109.5(8) . . ?
O24 C19 H19A 109.8 . . ?
O24 C19 H19B 109.8 . . ?
C24 C19 H19A 109.8 . . ?
C24 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C22 C5 H5 119.8 . . ?
C23 C5 C22 120.4(12) . . ?
C23 C5 H5 119.8 . . ?
C30 C21 H21 120.1 . . ?
C2 C21 C30 119.7(9) . . ?
C2 C21 H21 120.1 . . ?
C24 C11 H11 120.6 . . ?
C23 C11 C24 118.7(12) . . ?
C23 C11 H11 120.6 . . ?
C5 C23 C11 119.2(10) . . ?
C5 C23 H23 120.4 . . ?
C11 C23 H23 120.4 . . ?
O22 C3 H3A 107.4 . . ?
O22 C3 H3B 107.4 . . ?
C13 C3 O22 119.7(17) . . ?
C13 C3 H3A 107.4 . . ?
C13 C3 H3B 107.4 . . ?
H3A C3 H3B 106.9 . . ?
O6B C36 H36A 112.5 . . ?
O6B C36 H36B 112.5 . . ?
O6B C36 C31 96(3) . . ?
H36A C36 H36B 110.1 . . ?
C31 C36 H36A 112.5 . . ?
C31 C36 H36B 112.5 . . ?
O22 C37 H37A 109.5 . . ?
O22 C37 H37B 109.5 . . ?
O22 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38 120.0 . . ?
C33 C38 C34 120.0 . . ?
C34 C38 H38 120.0 . . ?
C38 C33 H33 120.0 . . ?
N32 C33 C38 120.0 . . ?
N32 C33 H33 120.0 . . ?
C33 N32 Fe3 130.4(8) . . ?
C33 N32 C31 120.0 . . ?
C31 N32 Fe3 109.5(8) . . ?
N32 C31 C36 122.8(10) . . ?
C35 C31 C36 117.2(10) . . ?
C35 C31 N32 120.0 . . ?
C31 C35 H35 120.0 . . ?
C34 C35 C31 120.0 . . ?
C34 C35 H35 120.0 . . ?
C38 C34 H34 120.0 . . ?
C35 C34 C38 120.0 . . ?
C35 C34 H34 120.0 . . ?
Fe1 O6A Fe4 92(3) . 3_666 ?
Fe1 O6A H6A 121.1 . . ?
Fe4 O6A H6A 121.1 3_666 . ?
Fe3 O6A Fe1 99.8(3) . . ?
Fe3 O6A Fe4 95(3) . 3_666 ?
Fe3 O6A H6A 121.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O18 H18A O22 0.87 1.77 2.612(8) 162.1 3_666 yes
O18 H18B O9 0.87 2.03 2.818(8) 149.5 1_545 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O12 C14 C6 -176.6(4) . . . . ?
Fe1 O6B C36 C31 83(3) . . . . ?
Fe1 O10 C12 C1 -18.1(7) . . . . ?
Fe1 O12 C14 C6 -6.6(8) . . . . ?
Fe1 N1 C1 C12 1.8(8) . . . . ?
Fe1 N1 C1 C2 -178.3(6) . . . . ?
Fe1 N1 C16 C30 179.2(6) . . . . ?
Fe1 N4 C6 C14 0.3(8) . . . . ?
Fe1 N4 C6 C18 -179.8(6) . . . . ?
Fe1 N4 C10 C20 179.9(6) . . . . ?
Fe4 O6B C36 C31 -155.2(6) 3_666 . . . ?
Fe4 O14 C8 C4 175.3(5) . . . . ?
Fe2 O14 C8 C4 -14.8(8) 3_666 . . . ?
Fe2 O24 C19 C24 -31.0(9) . . . . ?
Fe2 N5 C22 C5 -179.9(6) . . . . ?
Fe2 N5 C24 C19 -1.4(9) . . . . ?
Fe2 N5 C24 C11 179.6(7) . . . . ?
Fe2 N3 C4 C8 -2.1(10) 3_666 . . . ?
Fe2 N3 C4 C26 177.7(7) 3_666 . . . ?
Fe2 N3 C15 C28 -178.3(7) 3_666 . . . ?
Fe3 O6B C36 C31 -37(3) . . . . ?
Fe3 O10 C12 C1 -169.4(4) . . . . ?
Fe3 O22 C3 C13 -10.6(19) . . . . ?
Fe3 O24 C19 C24 83.6(7) . . . . ?
Fe3 N2 C25 C29 174.8(8) . . . . ?
Fe3 N2 C13 C27 -175.8(6) . . . . ?
Fe3 N2 C13 C3 4.4(12) . . . . ?
Fe3 N32 C31 C36 1.6(11) . . . . ?
Fe3 N32 C31 C35 -177.3(8) . . . . ?
O4 Fe3 O22 C3 178.4(9) . . . . ?
O4 Fe3 O22 C37 -175.1(19) . . . . ?
O6B C36 C31 N32 24.0(18) . . . . ?
O6B C36 C31 C35 -157.2(15) . . . . ?
O10 Fe3 O22 C3 -83.1(9) . . . . ?
O10 Fe3 O22 C37 -76.6(19) . . . . ?
O24 Fe3 O22 C3 95.5(9) . . . . ?
O24 Fe3 O22 C37 102.0(19) . . . . ?
N1 C1 C12 O10 9.7(9) . . . . ?
N1 C1 C2 C21 -0.8(13) . . . . ?
N1 C16 C30 C21 -0.9(13) . . . . ?
N4 C6 C14 O12 3.6(9) . . . . ?
N4 C6 C18 C9 -1.4(13) . . . . ?
N4 C10 C20 C9 2.1(13) . . . . ?
N5 C22 C5 C23 0.1(14) . . . . ?
N5 C24 C19 O24 20.2(11) . . . . ?
N5 C24 C11 C23 0.6(14) . . . . ?
N3 C4 C8 O14 10.1(10) . . . . ?
N3 C4 C26 C17 0.4(14) . . . . ?
C1 N1 C16 C30 -0.8(11) . . . . ?
C1 C2 C21 C30 -0.9(14) . . . . ?
C4 N3 C15 C28 -1.8(12) . . . . ?
C4 C26 C17 C28 -0.6(15) . . . . ?
C6 N4 C10 C20 -2.9(11) . . . . ?
C6 C18 C9 C20 0.6(14) . . . . ?
C8 C4 C26 C17 -179.8(9) . . . . ?
C10 N4 C6 C14 -177.3(7) . . . . ?
C10 N4 C6 C18 2.6(11) . . . . ?
C10 C20 C9 C18 -0.9(14) . . . . ?
C12 C1 C2 C21 179.0(8) . . . . ?
C14 C6 C18 C9 178.4(8) . . . . ?
N2 Fe3 O22 C3 9.3(9) . . . . ?
N2 C25 C29 C7 0.0 . . . . ?
N2 C13 C3 O22 3.3(19) . . . . ?
C25 N2 C13 C27 0.0 . . . . ?
C25 N2 C13 C3 -179.8(13) . . . . ?
C25 C29 C7 C27 0.0 . . . . ?
C29 C7 C27 C13 0.0 . . . . ?
C7 C27 C13 N2 0.0 . . . . ?
C7 C27 C13 C3 179.8(14) . . . . ?
C27 C13 C3 O22 -176.5(9) . . . . ?
C13 N2 C25 C29 0.0 . . . . ?
C16 N1 C1 C12 -178.2(7) . . . . ?
C16 N1 C1 C2 1.7(11) . . . . ?
C16 C30 C21 C2 1.7(14) . . . . ?
C18 C6 C14 O12 -176.2(7) . . . . ?
C22 N5 C24 C19 179.2(7) . . . . ?
C22 N5 C24 C11 0.2(12) . . . . ?
C22 C5 C23 C11 0.8(16) . . . . ?
C24 N5 C22 C5 -0.6(12) . . . . ?
C24 C11 C23 C5 -1.2(15) . . . . ?
C26 C4 C8 O14 -169.7(8) . . . . ?
C15 N3 C4 C8 -179.0(8) . . . . ?
C15 N3 C4 C26 0.8(13) . . . . ?
C15 C28 C17 C26 -0.4(14) . . . . ?
C2 C1 C12 O10 -170.2(7) . . . . ?
C17 C28 C15 N3 1.6(14) . . . . ?
C19 C24 C11 C23 -178.3(9) . . . . ?
C11 C24 C19 O24 -160.8(8) . . . . ?
C36 C31 C35 C34 -178.9(12) . . . . ?
C38 C33 N32 Fe3 176.6(10) . . . . ?
C38 C33 N32 C31 0.0 . . . . ?
C33 C38 C34 C35 0.0 . . . . ?
C33 N32 C31 C36 178.8(13) . . . . ?
C33 N32 C31 C35 0.0 . . . . ?
N32 Fe3 O22 C37 15.1(19) . . . . ?
N32 C31 C35 C34 0.0 . . . . ?
C31 C35 C34 C38 0.0 . . . . ?
C34 C38 C33 N32 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 329 82 ' '
2 1.000 0.500 0.500 328 82 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.231
_oxdiff_exptl_absorpt_empirical_full_min 0.702

# start Validation Reply Form

_vrf_PLAT420_Y2Fe8               
;
PROBLEM:  D-H Bond Without Acceptor O6A--H6A
RESPONSE: This is caused by the program SQUEEZE, because receptors 
are disordered solvents. 
;

# end Validation Reply Form
####################################################################### 
# 
# 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_Tb2Fe8
_database_code_depnum_ccdc_archive 'CCDC 2314828'
loop_
_audit_author_name
_audit_author_address
'manting chen'
;xiamen university
China
;
_audit_update_record             
;
2023-12-16 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H72 Fe8 N10 O26 Tb2, 6(Cl O4), 2(H2 O), 1[], 1[]'
_chemical_formula_sum            'C60 H78 Cl6 Fe8 N10 O49 Tb2'
_chemical_formula_weight         2700.66
_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'
Cl Cl 0.3639 0.7018 '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'
Tb Tb -9.1472 9.1891 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6194(4)
_cell_length_b                   13.4851(3)
_cell_length_c                   27.7249(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.360(2)
_cell_angle_gamma                90
_cell_volume                     5090.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10014
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.2490
_cell_measurement_theta_min      3.5680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_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  0.0520
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31963
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        65.553
_diffrn_reflns_theta_max         65.553
_diffrn_reflns_theta_min         3.189
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -16.00   1.00    1.35    --  -42.21 -75.00 168.00   79
  2  ω    -72.00  32.00   1.00    1.35    --  -42.21  75.00 -64.00  104
  3  ω     41.00  66.00   1.00    1.35    --   43.14  75.00 -64.00   25
  4  ω     -3.00  22.00   1.00    1.35    --   43.14 -75.00 168.00   25
  5  ω   -135.00-110.00   1.00    5.40    --  -88.58 -75.00 168.00   25
  6  ω    -82.00 -14.00   1.00    5.40    --  -88.58  75.00 -64.00   68
  7  ω     16.00  92.00   1.00    5.40    --   89.52 -75.00 168.00   76
  8  ω     71.00 145.00   1.00    5.40    --   89.52  75.00 -64.00   74
  9  ω   -111.00 -71.00   1.00    1.35    --  -42.21-125.00-120.00   40
 10  ω   -103.00 -77.00   1.00    1.35    --  -42.21-125.00 -60.00   26
 11  ω    -47.00 -13.00   1.00    5.40    --  -88.58  45.00 -60.00   34
 12  ω    -51.00 -14.00   1.00    5.40    --  -88.58  45.00 -90.00   37
 13  ω    -36.00 -11.00   1.00    5.40    --  -88.58  30.00  60.00   25
 14  ω    -36.00 -11.00   1.00    5.40    --  -88.58  30.00 -90.00   25
 15  ω    -36.00  -9.00   1.00    5.40    --  -88.58  30.00 -60.00   27
 16  ω    -50.00 -16.00   1.00    5.40    --  -88.58  45.00 150.00   34
 17  ω    -36.00 -10.00   1.00    5.40    --  -88.58  30.00-120.00   26
 18  ω    -51.00 -13.00   1.00    5.40    --  -88.58  45.00-120.00   38
 19  ω     10.00  36.00   1.00    5.40    --   89.52 -30.00  30.00   26
 20  ω     13.00  39.00   1.00    5.40    --   89.52 -45.00   0.00   26
 21  ω     13.00  51.00   1.00    5.40    --   89.52 -45.00  30.00   38
 22  ω     10.00  35.00   1.00    5.40    --   89.52 -30.00 150.00   25
 23  ω     18.00  70.00   1.00    5.40    --   89.52 -61.00 -30.00   52
 24  ω     10.00  35.00   1.00    5.40    --   89.52 -30.00  60.00   25
 25  ω     10.00  35.00   1.00    5.40    --   89.52 -30.00 -60.00   25
 26  ω     11.00  36.00   1.00    5.40    --   89.52 -30.00   0.00   25
 27  ω     13.00  51.00   1.00    5.40    --   89.52 -45.00 -30.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0798171000
_diffrn_orient_matrix_UB_12      0.0578120000
_diffrn_orient_matrix_UB_13      -0.0285223000
_diffrn_orient_matrix_UB_21      -0.0072059000
_diffrn_orient_matrix_UB_22      0.0744510000
_diffrn_orient_matrix_UB_23      0.0418709000
_diffrn_orient_matrix_UB_31      0.0798545000
_diffrn_orient_matrix_UB_32      0.0645556000
_diffrn_orient_matrix_UB_33      -0.0228696000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6426
_reflns_number_total             8576
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.417
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8576
_refine_ls_number_restraints     451
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.062
_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)+(0.1273P)²+39.3001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Tb1-H6A \\sim Tb1-H6B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O23) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(Cl3)
\\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O26(0.5) O16(0.5) O27(0.5)
5.a Free rotating group:
 O6(H6A,H6B), O18(H18A,H18B)
5.b Rotating group:
 O7(H7A,H7B), O5(H5A,H5B)
5.c Ternary CH refined with riding coordinates:
 O3(H3)
5.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C13(H13A,H13B), C24(H24A,H24B), C25(H25A,H25B)
5.e Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15), C18(H18), C6(H6), C2(H2), C12(H12), C3(H3A), C11(H11),
 C4(H4), C17(H17), C16(H16), C9(H9), C10(H10), C22(H22), C19(H19), C20(H20),
 C21(H21), C27(H27), C28(H28), C29(H29), C30(H30)
5.f Fitted hexagon refined as free rotating group:
 C22(C23,N4,C19,C20,C21), C26(C27,C28,C29,C30,N5)
5.g Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_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 0.55321(6) 0.65908(5) 0.42062(2) 0.0563(3) Uani 1 1 d D . . . .
Fe3 Fe 0.39593(11) 0.50972(11) 0.48631(5) 0.0383(4) Uani 1 1 d . U . . .
Fe1 Fe 0.59122(11) 0.41112(11) 0.40809(5) 0.0395(4) Uani 1 1 d . U . . .
Fe2 Fe 0.30557(12) 0.64408(11) 0.40746(5) 0.0453(4) Uani 1 1 d . U . . .
Fe4 Fe 0.32567(13) 0.72998(12) 0.50741(5) 0.0484(4) Uani 1 1 d . U . . .
Cl1 Cl 0.4527(2) 0.6403(2) 0.23663(8) 0.0530(6) Uani 1 1 d . U . . .
Cl2 Cl 0.5733(2) 1.0147(2) 0.33074(9) 0.0597(7) Uani 1 1 d . U . . .
Cl3 Cl 0.1385(4) 0.1958(4) 0.47034(17) 0.1104(14) Uani 1 1 d . U . . .
O4 O 0.5185(5) 0.4905(4) 0.4525(2) 0.0386(13) Uani 1 1 d . U . . .
O9 O 0.4031(5) 0.6541(5) 0.4618(2) 0.0420(14) Uani 1 1 d . U . . .
O3 O 0.6969(5) 0.4122(5) 0.4630(2) 0.0388(14) Uani 1 1 d . . . . .
H3 H 0.764839 0.436319 0.456829 0.058 Uiso 1 1 calc R U . . .
O11 O 0.3687(5) 0.3746(5) 0.5062(2) 0.0426(15) Uani 1 1 d . U . . .
O2 O 0.5792(5) 0.2769(5) 0.4366(2) 0.0419(14) Uani 1 1 d . U . . .
O1 O 0.6261(5) 0.5366(5) 0.3777(2) 0.0427(14) Uani 1 1 d . U . . .
O10 O 0.2961(5) 0.5084(5) 0.4346(2) 0.0450(14) Uani 1 1 d . U . . .
O8 O 0.4203(6) 0.6332(5) 0.3678(2) 0.0513(17) Uani 1 1 d . U . . .
O7 O 0.5185(6) 0.8260(5) 0.4367(3) 0.0563(19) Uani 1 1 d . . . . .
H7A H 0.454003 0.834868 0.440146 0.084 Uiso 1 1 d R U . . .
H7B H 0.532000 0.863781 0.411167 0.084 Uiso 1 1 d R U . . .
O12 O 0.2153(6) 0.7017(6) 0.4566(3) 0.0590(19) Uani 1 1 d . U . . .
O6 O 0.5875(6) 0.7410(6) 0.3455(3) 0.0558(19) Uani 1 1 d G . . . .
H6A H 0.596336 0.703020 0.320642 0.084 Uiso 1 1 d DG U . . .
H6B H 0.637214 0.781505 0.345662 0.084 Uiso 1 1 d DG U . . .
O13 O 0.3625(6) 0.8573(5) 0.4864(3) 0.0544(17) Uani 1 1 d . U . . .
H13 H 0.424185 0.857377 0.487569 0.082 Uiso 1 1 calc R U . . .
O5 O 0.7163(6) 0.7305(6) 0.4202(3) 0.066(2) Uani 1 1 d . . . . .
H5A H 0.714658 0.786366 0.404434 0.099 Uiso 1 1 d R U . . .
H5B H 0.733817 0.747132 0.449531 0.099 Uiso 1 1 d R U . . .
N1 N 0.6854(6) 0.3633(6) 0.3517(3) 0.0431(17) Uani 1 1 d . U . . .
O14 O 0.5416(7) 0.9360(6) 0.3005(3) 0.065(2) Uani 1 1 d . U . . .
O25 O 0.3758(6) 0.5969(6) 0.2621(3) 0.069(2) Uani 1 1 d . U . . .
N3 N 0.4692(6) 0.3520(6) 0.3689(3) 0.0425(17) Uani 1 1 d . U . . .
O15 O 0.5289(7) 1.1060(6) 0.3160(3) 0.070(2) Uani 1 1 d . U . . .
N2 N 0.1996(7) 0.5717(7) 0.3601(3) 0.0513(19) Uani 1 1 d . U . . .
O24 O 0.4217(7) 0.6637(7) 0.1892(3) 0.081(3) Uani 1 1 d . U . . .
C1 C 0.7239(8) 0.4389(8) 0.3259(3) 0.0449(19) Uani 1 1 d . U . . .
O17 O 0.5550(10) 0.9950(7) 0.3798(3) 0.093(3) Uani 1 1 d . U . . .
C7 C 0.4363(8) 0.2664(8) 0.3847(4) 0.048(2) Uani 1 1 d . U . . .
C14 C 0.1746(8) 0.4809(8) 0.3728(4) 0.051(2) Uani 1 1 d . U . . .
C5 C 0.7065(8) 0.2682(8) 0.3395(4) 0.049(2) Uani 1 1 d . U . . .
H5 H 0.678807 0.215205 0.357199 0.059 Uiso 1 1 calc R U . . .
O26 O 0.4724(10) 0.7377(9) 0.2604(4) 0.040(3) Uani 0.5 1 d . U P . .
O16 O 0.6792(10) 1.0248(9) 0.3239(5) 0.043(3) Uani 0.5 1 d . U P . .
O27 O 0.5383(9) 0.5868(10) 0.2397(5) 0.049(3) Uani 0.5 1 d . U P . .
O18 O 0.7313(11) 0.3441(9) 0.1550(5) 0.105(4) Uani 1 1 d G . . . .
H18A H 0.670734 0.345752 0.164251 0.158 Uiso 1 1 d G U . . .
H18B H 0.754755 0.404119 0.154372 0.158 Uiso 1 1 d G U . . .
C15 C 0.1102(9) 0.4236(10) 0.3452(4) 0.063(3) Uani 1 1 d . U . . .
H15 H 0.094487 0.358066 0.354891 0.076 Uiso 1 1 calc R U . . .
C8 C 0.4909(8) 0.2233(8) 0.4286(4) 0.050(2) Uani 1 1 d . U . . .
H8A H 0.449430 0.228076 0.457356 0.060 Uiso 1 1 calc R U . . .
H8B H 0.505882 0.152418 0.422973 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1604(9) 0.6087(10) 0.3186(4) 0.057(2) Uani 1 1 d . U . . .
H18 H 0.178066 0.673706 0.308840 0.069 Uiso 1 1 calc R U . . .
C13 C 0.2216(9) 0.4419(8) 0.4183(4) 0.053(2) Uani 1 1 d . U . . .
H13A H 0.171456 0.434754 0.443381 0.063 Uiso 1 1 calc R U . . .
H13B H 0.250387 0.375754 0.412331 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6953(8) 0.5407(8) 0.3412(4) 0.051(2) Uani 1 1 d . U . . .
H6 H 0.720620 0.600175 0.328053 0.062 Uiso 1 1 calc R U . . .
C2 C 0.7878(9) 0.4206(9) 0.2881(4) 0.060(2) Uani 1 1 d . U . . .
H2 H 0.816725 0.473533 0.270820 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4243(8) 0.3951(8) 0.3298(4) 0.052(2) Uani 1 1 d . U . . .
H12 H 0.448811 0.456009 0.317807 0.063 Uiso 1 1 calc R U . . .
C3 C 0.8074(9) 0.3227(9) 0.2769(4) 0.061(3) Uani 1 1 d . U . . .
H3A H 0.849718 0.308545 0.251034 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3442(10) 0.3518(9) 0.3075(4) 0.064(3) Uani 1 1 d . U . . .
H11 H 0.313328 0.383436 0.280590 0.077 Uiso 1 1 calc R U . . .
C4 C 0.7683(9) 0.2472(9) 0.3015(4) 0.059(2) Uani 1 1 d . U . . .
H4 H 0.782459 0.180531 0.293078 0.071 Uiso 1 1 calc R U . . .
C17 C 0.0961(9) 0.5551(10) 0.2903(4) 0.066(3) Uani 1 1 d . U . . .
H17 H 0.070170 0.582711 0.261125 0.079 Uiso 1 1 calc R U . . .
O22 O 0.2446(10) 0.2078(10) 0.4805(5) 0.124(4) Uani 1 1 d . U . . .
C16 C 0.0694(10) 0.4626(10) 0.3039(4) 0.067(3) Uani 1 1 d . U . . .
H16 H 0.023184 0.425606 0.285005 0.080 Uiso 1 1 calc R U . . .
C9 C 0.3554(10) 0.2195(9) 0.3640(5) 0.064(3) Uani 1 1 d . U . . .
H9 H 0.331865 0.158752 0.376662 0.077 Uiso 1 1 calc R U . . .
C24 C 0.1497(10) 0.7757(10) 0.4403(4) 0.069(3) Uani 1 1 d . U . . .
H24A H 0.133168 0.819800 0.467442 0.083 Uiso 1 1 calc R U . . .
H24B H 0.088197 0.744465 0.428034 0.083 Uiso 1 1 calc R U . . .
C10 C 0.3087(11) 0.2641(10) 0.3236(5) 0.070(3) Uani 1 1 d . U . . .
H10 H 0.253675 0.233521 0.308024 0.084 Uiso 1 1 calc R U . . .
C25 C 0.3272(11) 0.9455(10) 0.5072(5) 0.077(3) Uani 1 1 d . U . . .
H25A H 0.299871 0.990205 0.482014 0.092 Uiso 1 1 calc R U . . .
H25B H 0.380933 0.980484 0.524900 0.092 Uiso 1 1 calc R U . . .
C22 C 0.1641(6) 0.9289(6) 0.3866(3) 0.083(3) Uani 1 1 d G U . . .
H22 H 0.111853 0.961254 0.402330 0.100 Uiso 1 1 calc R U . . .
C23 C 0.1939(6) 0.8349(6) 0.4013(2) 0.071(3) Uani 1 1 d G U . . .
N4 N 0.2704(6) 0.7876(4) 0.3782(3) 0.062(2) Uani 1 1 d G U . . .
C19 C 0.3170(5) 0.8343(6) 0.3404(3) 0.071(3) Uani 1 1 d G U . . .
H19 H 0.369213 0.801950 0.324607 0.085 Uiso 1 1 calc R U . . .
C20 C 0.2871(7) 0.9283(6) 0.3256(3) 0.082(3) Uani 1 1 d G U . . .
H20 H 0.319009 0.960236 0.299766 0.098 Uiso 1 1 calc R U . . .
C21 C 0.2107(7) 0.9756(5) 0.3487(3) 0.086(3) Uani 1 1 d G U . . .
H21 H 0.190330 1.039889 0.338627 0.104 Uiso 1 1 calc R U . . .
C26 C 0.2438(6) 0.9129(7) 0.5434(3) 0.086(3) Uani 1 1 d G U . . .
C27 C 0.1900(8) 0.9828(6) 0.5684(4) 0.097(3) Uani 1 1 d G U . . .
H27 H 0.205331 1.051288 0.565660 0.116 Uiso 1 1 calc R U . . .
C28 C 0.1137(8) 0.9526(7) 0.5974(4) 0.102(4) Uani 1 1 d G U . . .
H28 H 0.076873 1.000368 0.614465 0.123 Uiso 1 1 calc R U . . .
C29 C 0.0912(7) 0.8524(8) 0.6014(4) 0.093(3) Uani 1 1 d G U . . .
H29 H 0.039075 0.831731 0.621165 0.112 Uiso 1 1 calc R U . . .
C30 C 0.1451(7) 0.7825(6) 0.5763(3) 0.093(3) Uani 1 1 d G U . . .
H30 H 0.129734 0.714012 0.579062 0.111 Uiso 1 1 calc R U . . .
N5 N 0.2214(6) 0.8127(7) 0.5474(3) 0.078(3) Uani 1 1 d G U . . .
O21 O 0.1326(14) 0.2107(15) 0.4200(6) 0.173(6) Uani 1 1 d . U . . .
O20 O 0.1051(13) 0.1036(12) 0.4803(6) 0.159(5) Uani 1 1 d . U . . .
O23 O 0.0904(17) 0.2670(17) 0.4963(8) 0.202(7) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Fe3 3.4977(15) 3_666 ?
Tb1 Fe3 3.4853(16) . ?
Tb1 Fe1 3.4027(16) . ?
Tb1 Fe2 3.3899(19) . ?
Tb1 O4 2.488(6) . ?
Tb1 O9 2.366(7) . ?
Tb1 O11 2.313(6) 3_666 ?
Tb1 O1 2.278(6) . ?
Tb1 O8 2.327(7) . ?
Tb1 O7 2.345(7) . ?
Tb1 O6 2.412(7) . ?
Tb1 O5 2.421(8) . ?
Fe3 Fe3 2.929(3) 3_666 ?
Fe3 O4 2.035(6) 3_666 ?
Fe3 O4 1.951(6) . ?
Fe3 O9 2.065(6) . ?
Fe3 O3 2.183(6) 3_666 ?
Fe3 O11 1.942(6) . ?
Fe3 O10 1.953(6) . ?
Fe1 O4 1.924(6) . ?
Fe1 O3 2.070(6) . ?
Fe1 O2 1.983(6) . ?
Fe1 O1 1.953(6) . ?
Fe1 N1 2.145(8) . ?
Fe1 N3 2.119(8) . ?
Fe2 O9 1.990(7) . ?
Fe2 O10 1.983(7) . ?
Fe2 O8 1.937(8) . ?
Fe2 O12 2.013(8) . ?
Fe2 N2 2.161(9) . ?
Fe2 N4 2.148(5) . ?
Fe4 O9 1.955(6) . ?
Fe4 O3 2.110(6) 3_666 ?
Fe4 O2 2.000(7) 3_666 ?
Fe4 O12 2.070(8) . ?
Fe4 O13 1.885(8) . ?
Fe4 N5 2.136(7) . ?
Cl1 O25 1.405(8) . ?
Cl1 O24 1.409(9) . ?
Cl1 O26 1.491(11) . ?
Cl1 O27 1.371(13) . ?
Cl2 O14 1.413(8) . ?
Cl2 O15 1.427(9) . ?
Cl2 O17 1.415(9) . ?
Cl2 O16 1.465(13) . ?
Cl3 O22 1.474(14) . ?
Cl3 O21 1.409(16) . ?
Cl3 O20 1.356(15) . ?
Cl3 O23 1.38(2) . ?
O3 H3 1.0000 . ?
O2 C8 1.416(12) . ?
O1 C6 1.400(12) . ?
O10 C13 1.420(12) . ?
O7 H7A 0.8944 . ?
O7 H7B 0.8941 . ?
O12 C24 1.407(14) . ?
O6 H6A 0.8701 . ?
O6 H6B 0.8698 . ?
O13 H13 0.8400 . ?
O13 C25 1.411(15) . ?
O5 H5A 0.8714 . ?
O5 H5B 0.8714 . ?
N1 C1 1.358(13) . ?
N1 C5 1.359(13) . ?
N3 C7 1.318(13) . ?
N3 C12 1.362(13) . ?
N2 C14 1.321(14) . ?
N2 C18 1.352(13) . ?
C1 C6 1.491(15) . ?
C1 C2 1.399(14) . ?
C7 C8 1.526(15) . ?
C7 C9 1.384(16) . ?
C14 C15 1.386(15) . ?
C14 C13 1.497(15) . ?
C5 H5 0.9500 . ?
C5 C4 1.393(15) . ?
O18 H18A 0.8699 . ?
O18 H18B 0.8701 . ?
C15 H15 0.9500 . ?
C15 C16 1.367(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.370(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C6 H6 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.384(17) . ?
C12 H12 0.9500 . ?
C12 C11 1.371(16) . ?
C3 H3A 0.9500 . ?
C3 C4 1.343(17) . ?
C11 H11 0.9500 . ?
C11 C10 1.357(18) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.355(18) . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.409(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.482(15) . ?
C10 H10 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.594(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C22 C21 1.3900 . ?
C23 N4 1.3900 . ?
N4 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C26 C27 1.3900 . ?
C26 N5 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 N5 1.3900 . ?

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
Fe3 Tb1 Fe3 49.60(5) . 3_666 ?
Fe1 Tb1 Fe3 65.31(4) . . ?
Fe1 Tb1 Fe3 53.69(3) . 3_666 ?
Fe2 Tb1 Fe3 102.69(4) . 3_666 ?
Fe2 Tb1 Fe3 53.09(4) . . ?
Fe2 Tb1 Fe1 94.80(4) . . ?
O4 Tb1 Fe3 33.10(15) . . ?
O4 Tb1 Fe3 34.86(14) . 3_666 ?
O4 Tb1 Fe1 33.81(14) . . ?
O4 Tb1 Fe2 77.69(15) . . ?
O9 Tb1 Fe3 77.50(15) . 3_666 ?
O9 Tb1 Fe3 35.16(15) . . ?
O9 Tb1 Fe1 99.00(15) . . ?
O9 Tb1 Fe2 35.06(15) . . ?
O9 Tb1 O4 68.2(2) . . ?
O9 Tb1 O6 128.1(3) . . ?
O9 Tb1 O5 144.8(2) . . ?
O11 Tb1 Fe3 72.76(16) 3_666 . ?
O11 Tb1 Fe3 31.38(16) 3_666 3_666 ?
O11 Tb1 Fe1 80.13(16) 3_666 . ?
O11 Tb1 Fe2 121.21(17) 3_666 . ?
O11 Tb1 O4 66.2(2) 3_666 . ?
O11 Tb1 O9 87.4(2) 3_666 . ?
O11 Tb1 O8 148.9(2) 3_666 . ?
O11 Tb1 O7 96.5(3) 3_666 . ?
O11 Tb1 O6 138.8(3) 3_666 . ?
O11 Tb1 O5 71.3(2) 3_666 . ?
O1 Tb1 Fe3 97.74(16) . . ?
O1 Tb1 Fe3 80.34(15) . 3_666 ?
O1 Tb1 Fe1 33.33(15) . . ?
O1 Tb1 Fe2 110.21(17) . . ?
O1 Tb1 O4 67.1(2) . . ?
O1 Tb1 O9 128.6(2) . . ?
O1 Tb1 O11 96.8(2) . 3_666 ?
O1 Tb1 O8 84.5(2) . . ?
O1 Tb1 O7 152.6(2) . . ?
O1 Tb1 O6 77.6(2) . . ?
O1 Tb1 O5 82.8(3) . . ?
O8 Tb1 Fe3 76.32(17) . . ?
O8 Tb1 Fe3 120.26(17) . 3_666 ?
O8 Tb1 Fe1 84.63(18) . . ?
O8 Tb1 Fe2 33.50(18) . . ?
O8 Tb1 O4 86.3(2) . . ?
O8 Tb1 O9 68.4(2) . . ?
O8 Tb1 O7 96.1(3) . . ?
O8 Tb1 O6 71.9(3) . . ?
O8 Tb1 O5 139.2(3) . . ?
O7 Tb1 Fe3 121.47(19) . 3_666 ?
O7 Tb1 Fe3 109.06(19) . . ?
O7 Tb1 Fe1 174.04(18) . . ?
O7 Tb1 Fe2 82.7(2) . . ?
O7 Tb1 O4 140.3(2) . . ?
O7 Tb1 O9 75.9(2) . . ?
O7 Tb1 O6 76.6(3) . . ?
O7 Tb1 O5 78.9(3) . . ?
O6 Tb1 Fe3 148.2(2) . . ?
O6 Tb1 Fe3 153.6(2) . 3_666 ?
O6 Tb1 Fe1 109.20(19) . . ?
O6 Tb1 Fe2 98.5(2) . . ?
O6 Tb1 O4 140.1(2) . . ?
O6 Tb1 O5 67.5(3) . . ?
O5 Tb1 Fe3 95.55(19) . 3_666 ?
O5 Tb1 Fe3 143.86(19) . . ?
O5 Tb1 Fe1 104.4(2) . . ?
O5 Tb1 Fe2 159.0(2) . . ?
O5 Tb1 O4 123.2(3) . . ?
Tb1 Fe3 Tb1 130.40(5) . 3_666 ?
Fe3 Fe3 Tb1 64.98(5) 3_666 3_666 ?
Fe3 Fe3 Tb1 65.42(5) 3_666 . ?
O4 Fe3 Tb1 96.39(19) . 3_666 ?
O4 Fe3 Tb1 44.13(18) . . ?
O4 Fe3 Tb1 44.33(17) 3_666 3_666 ?
O4 Fe3 Tb1 95.14(18) 3_666 . ?
O4 Fe3 Fe3 43.84(18) . 3_666 ?
O4 Fe3 Fe3 41.62(18) 3_666 3_666 ?
O4 Fe3 O4 85.5(2) . 3_666 ?
O4 Fe3 O9 104.2(3) 3_666 . ?
O4 Fe3 O9 85.4(3) . . ?
O4 Fe3 O3 152.7(3) . 3_666 ?
O4 Fe3 O3 78.0(2) 3_666 3_666 ?
O4 Fe3 O10 103.5(3) . . ?
O9 Fe3 Tb1 41.30(19) . . ?
O9 Fe3 Tb1 147.79(18) . 3_666 ?
O9 Fe3 Fe3 96.7(2) . 3_666 ?
O9 Fe3 O3 77.8(2) . 3_666 ?
O3 Fe3 Tb1 115.46(17) 3_666 . ?
O3 Fe3 Tb1 86.95(16) 3_666 3_666 ?
O3 Fe3 Fe3 116.61(18) 3_666 3_666 ?
O11 Fe3 Tb1 144.5(2) . . ?
O11 Fe3 Tb1 38.32(19) . 3_666 ?
O11 Fe3 Fe3 91.9(2) . 3_666 ?
O11 Fe3 O4 82.6(3) . 3_666 ?
O11 Fe3 O4 100.6(3) . . ?
O11 Fe3 O9 171.4(3) . . ?
O11 Fe3 O3 98.8(3) . 3_666 ?
O11 Fe3 O10 93.8(3) . . ?
O10 Fe3 Tb1 92.7(2) . . ?
O10 Fe3 Tb1 131.2(2) . 3_666 ?
O10 Fe3 Fe3 147.4(2) . 3_666 ?
O10 Fe3 O4 170.8(3) . 3_666 ?
O10 Fe3 O9 78.7(3) . . ?
O10 Fe3 O3 94.2(3) . 3_666 ?
O4 Fe1 Tb1 46.04(18) . . ?
O4 Fe1 O3 83.4(3) . . ?
O4 Fe1 O2 101.8(3) . . ?
O4 Fe1 O1 85.9(3) . . ?
O4 Fe1 N1 163.7(3) . . ?
O4 Fe1 N3 97.4(3) . . ?
O3 Fe1 Tb1 91.30(18) . . ?
O3 Fe1 N1 97.0(3) . . ?
O3 Fe1 N3 154.5(3) . . ?
O2 Fe1 Tb1 147.36(19) . . ?
O2 Fe1 O3 77.0(3) . . ?
O2 Fe1 N1 94.1(3) . . ?
O2 Fe1 N3 77.9(3) . . ?
O1 Fe1 Tb1 39.85(19) . . ?
O1 Fe1 O3 98.0(3) . . ?
O1 Fe1 O2 170.2(3) . . ?
O1 Fe1 N1 77.9(3) . . ?
O1 Fe1 N3 107.5(3) . . ?
N1 Fe1 Tb1 117.7(2) . . ?
N3 Fe1 Tb1 107.6(2) . . ?
N3 Fe1 N1 89.3(3) . . ?
O9 Fe2 Tb1 43.09(18) . . ?
O9 Fe2 O12 82.4(3) . . ?
O9 Fe2 N2 156.2(3) . . ?
O9 Fe2 N4 111.3(3) . . ?
O10 Fe2 Tb1 95.0(2) . . ?
O10 Fe2 O9 79.8(3) . . ?
O10 Fe2 O12 93.1(3) . . ?
O10 Fe2 N2 76.4(3) . . ?
O10 Fe2 N4 163.4(3) . . ?
O8 Fe2 Tb1 41.5(2) . . ?
O8 Fe2 O9 84.3(3) . . ?
O8 Fe2 O10 101.9(3) . . ?
O8 Fe2 O12 158.0(3) . . ?
O8 Fe2 N2 99.1(3) . . ?
O8 Fe2 N4 91.7(3) . . ?
O12 Fe2 Tb1 121.7(2) . . ?
O12 Fe2 N2 100.1(3) . . ?
O12 Fe2 N4 76.9(3) . . ?
N2 Fe2 Tb1 137.8(2) . . ?
N4 Fe2 Tb1 101.5(2) . . ?
N4 Fe2 N2 92.2(3) . . ?
O9 Fe4 O3 82.0(3) . 3_666 ?
O9 Fe4 O2 97.4(3) . 3_666 ?
O9 Fe4 O12 81.8(3) . . ?
O9 Fe4 N5 169.8(3) . . ?
O3 Fe4 N5 99.7(3) 3_666 . ?
O2 Fe4 O3 75.8(2) 3_666 3_666 ?
O2 Fe4 O12 164.9(3) 3_666 . ?
O2 Fe4 N5 92.7(3) 3_666 . ?
O12 Fe4 O3 89.3(3) . 3_666 ?
O12 Fe4 N5 88.2(3) . . ?
O13 Fe4 O9 97.2(3) . . ?
O13 Fe4 O3 171.8(3) . 3_666 ?
O13 Fe4 O2 96.3(3) . 3_666 ?
O13 Fe4 O12 98.7(3) . . ?
O13 Fe4 N5 82.5(3) . . ?
O25 Cl1 O24 110.6(6) . . ?
O25 Cl1 O26 105.9(6) . . ?
O24 Cl1 O26 105.2(7) . . ?
O27 Cl1 O25 113.1(7) . . ?
O27 Cl1 O24 114.4(8) . . ?
O27 Cl1 O26 107.0(8) . . ?
O14 Cl2 O15 110.9(5) . . ?
O14 Cl2 O17 111.8(6) . . ?
O14 Cl2 O16 106.3(7) . . ?
O15 Cl2 O16 107.2(6) . . ?
O17 Cl2 O15 110.7(6) . . ?
O17 Cl2 O16 109.8(8) . . ?
O21 Cl3 O22 101.9(10) . . ?
O20 Cl3 O22 113.2(10) . . ?
O20 Cl3 O21 108.7(11) . . ?
O20 Cl3 O23 111.5(14) . . ?
O23 Cl3 O22 107.5(11) . . ?
O23 Cl3 O21 113.7(15) . . ?
Fe3 O4 Tb1 100.8(2) 3_666 . ?
Fe3 O4 Tb1 102.8(3) . . ?
Fe3 O4 Fe3 94.5(2) . 3_666 ?
Fe1 O4 Tb1 100.1(2) . . ?
Fe1 O4 Fe3 103.9(3) . 3_666 ?
Fe1 O4 Fe3 147.2(4) . . ?
Fe3 O9 Tb1 103.5(3) . . ?
Fe2 O9 Tb1 101.8(2) . . ?
Fe2 O9 Fe3 98.6(3) . . ?
Fe4 O9 Tb1 141.5(3) . . ?
Fe4 O9 Fe3 104.5(3) . . ?
Fe4 O9 Fe2 99.5(3) . . ?
Fe3 O3 H3 120.4 3_666 . ?
Fe1 O3 Fe3 94.2(3) . 3_666 ?
Fe1 O3 Fe4 100.1(3) . 3_666 ?
Fe1 O3 H3 120.4 . . ?
Fe4 O3 Fe3 95.5(2) 3_666 3_666 ?
Fe4 O3 H3 120.4 3_666 . ?
Fe3 O11 Tb1 110.3(3) . 3_666 ?
Fe1 O2 Fe4 107.1(3) . 3_666 ?
C8 O2 Fe1 118.8(6) . . ?
C8 O2 Fe4 129.0(6) . 3_666 ?
Fe1 O1 Tb1 106.8(3) . . ?
C6 O1 Tb1 131.2(6) . . ?
C6 O1 Fe1 121.4(6) . . ?
Fe3 O10 Fe2 102.7(3) . . ?
C13 O10 Fe3 135.9(6) . . ?
C13 O10 Fe2 121.0(6) . . ?
Fe2 O8 Tb1 105.0(3) . . ?
Tb1 O7 H7A 110.6 . . ?
Tb1 O7 H7B 110.5 . . ?
H7A O7 H7B 103.3 . . ?
Fe2 O12 Fe4 95.0(3) . . ?
C24 O12 Fe2 116.7(7) . . ?
C24 O12 Fe4 122.3(7) . . ?
Tb1 O6 H6A 116.6 . . ?
Tb1 O6 H6B 116.8 . . ?
H6A O6 H6B 104.5 . . ?
Fe4 O13 H13 105.2 . . ?
C25 O13 Fe4 123.0(8) . . ?
C25 O13 H13 109.5 . . ?
Tb1 O5 H5A 109.5 . . ?
Tb1 O5 H5B 109.2 . . ?
H5A O5 H5B 104.4 . . ?
C1 N1 Fe1 113.8(7) . . ?
C1 N1 C5 119.4(9) . . ?
C5 N1 Fe1 126.8(7) . . ?
C7 N3 Fe1 115.3(7) . . ?
C7 N3 C12 119.3(9) . . ?
C12 N3 Fe1 125.4(7) . . ?
C14 N2 Fe2 115.5(7) . . ?
C14 N2 C18 118.0(9) . . ?
C18 N2 Fe2 126.5(8) . . ?
N1 C1 C6 115.7(8) . . ?
N1 C1 C2 121.2(10) . . ?
C2 C1 C6 123.1(9) . . ?
N3 C7 C8 115.9(9) . . ?
N3 C7 C9 122.4(10) . . ?
C9 C7 C8 121.7(10) . . ?
N2 C14 C15 122.3(10) . . ?
N2 C14 C13 116.3(9) . . ?
C15 C14 C13 121.5(10) . . ?
N1 C5 H5 119.5 . . ?
N1 C5 C4 121.0(10) . . ?
C4 C5 H5 119.5 . . ?
H18A O18 H18B 109.5 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(12) . . ?
C16 C15 H15 120.4 . . ?
O2 C8 C7 109.0(8) . . ?
O2 C8 H8A 109.9 . . ?
O2 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N2 C18 H18 119.1 . . ?
N2 C18 C17 121.8(12) . . ?
C17 C18 H18 119.1 . . ?
O10 C13 C14 109.5(9) . . ?
O10 C13 H13A 109.8 . . ?
O10 C13 H13B 109.8 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O1 C6 C1 110.8(8) . . ?
O1 C6 H6 124.6 . . ?
C1 C6 H6 124.6 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.5(10) . . ?
C3 C2 H2 121.2 . . ?
N3 C12 H12 119.5 . . ?
N3 C12 C11 120.9(11) . . ?
C11 C12 H12 119.5 . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 C2 121.9(11) . . ?
C4 C3 H3A 119.0 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(12) . . ?
C10 C11 H11 119.7 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(11) . . ?
C3 C4 H4 120.5 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 119.9(11) . . ?
C16 C17 H17 120.0 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(12) . . ?
C17 C16 H16 120.6 . . ?
C7 C9 H9 120.8 . . ?
C7 C9 C10 118.4(12) . . ?
C10 C9 H9 120.8 . . ?
O12 C24 H24A 109.5 . . ?
O12 C24 H24B 109.5 . . ?
O12 C24 C23 110.5(10) . . ?
H24A C24 H24B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C11 C10 C9 118.4(12) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
O13 C25 H25A 110.5 . . ?
O13 C25 H25B 110.5 . . ?
O13 C25 C26 106.3(10) . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 125.8(7) . . ?
C22 C23 N4 120.0 . . ?
N4 C23 C24 114.2(7) . . ?
C23 N4 Fe2 113.7(4) . . ?
C19 N4 Fe2 126.2(4) . . ?
C19 N4 C23 120.0 . . ?
N4 C19 H19 120.0 . . ?
N4 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C27 C26 C25 121.3(8) . . ?
C27 C26 N5 120.0 . . ?
N5 C26 C25 118.6(8) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
N5 C30 C29 120.0 . . ?
N5 C30 H30 120.0 . . ?
C26 N5 Fe4 108.4(5) . . ?
C30 N5 Fe4 131.4(5) . . ?
C30 N5 C26 120.0 . . ?

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 C6 C1 177.4(6) . . . . ?
Fe3 O10 C13 C14 -174.7(7) . . . . ?
Fe1 O2 C8 C7 19.9(10) . . . . ?
Fe1 O1 C6 C1 7.9(11) . . . . ?
Fe1 N1 C1 C6 0.4(11) . . . . ?
Fe1 N1 C1 C2 179.3(8) . . . . ?
Fe1 N1 C5 C4 179.2(8) . . . . ?
Fe1 N3 C7 C8 0.0(12) . . . . ?
Fe1 N3 C7 C9 178.0(9) . . . . ?
Fe1 N3 C12 C11 -178.6(9) . . . . ?
Fe2 O10 C13 C14 13.8(12) . . . . ?
Fe2 O12 C24 C23 -32.2(12) . . . . ?
Fe2 N2 C14 C15 -177.7(9) . . . . ?
Fe2 N2 C14 C13 1.1(13) . . . . ?
Fe2 N2 C18 C17 177.6(9) . . . . ?
Fe2 N4 C19 C20 -179.1(5) . . . . ?
Fe4 O2 C8 C7 171.0(6) 3_666 . . . ?
Fe4 O12 C24 C23 83.4(10) . . . . ?
Fe4 O13 C25 C26 -8.2(13) . . . . ?
O9 Fe4 O13 C25 179.9(9) . . . . ?
O2 Fe4 O13 C25 -81.8(9) 3_666 . . . ?
O12 Fe4 O13 C25 97.1(9) . . . . ?
O12 C24 C23 C22 -160.3(7) . . . . ?
O12 C24 C23 N4 21.0(11) . . . . ?
O13 C25 C26 C27 -176.8(7) . . . . ?
O13 C25 C26 N5 -0.7(13) . . . . ?
N1 C1 C6 O1 -4.9(13) . . . . ?
N1 C1 C2 C3 2.3(17) . . . . ?
N1 C5 C4 C3 0.3(17) . . . . ?
N3 C7 C8 O2 -12.0(13) . . . . ?
N3 C7 C9 C10 1.9(18) . . . . ?
N3 C12 C11 C10 -0.9(19) . . . . ?
N2 C14 C15 C16 -1.2(19) . . . . ?
N2 C14 C13 O10 -8.8(14) . . . . ?
N2 C18 C17 C16 0.6(19) . . . . ?
C1 N1 C5 C4 0.9(15) . . . . ?
C1 C2 C3 C4 -1.0(19) . . . . ?
C7 N3 C12 C11 1.5(16) . . . . ?
C7 C9 C10 C11 -1(2) . . . . ?
C14 N2 C18 C17 0.6(17) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C5 N1 C1 C6 178.9(9) . . . . ?
C5 N1 C1 C2 -2.2(15) . . . . ?
C15 C14 C13 O10 170.0(10) . . . . ?
C8 C7 C9 C10 179.8(11) . . . . ?
C18 N2 C14 C15 -0.3(17) . . . . ?
C18 N2 C14 C13 178.5(10) . . . . ?
C18 C17 C16 C15 -2(2) . . . . ?
C13 C14 C15 C16 -179.9(12) . . . . ?
C6 C1 C2 C3 -179.0(11) . . . . ?
C2 C1 C6 O1 176.3(10) . . . . ?
C2 C3 C4 C5 -0.3(19) . . . . ?
C12 N3 C7 C8 179.9(9) . . . . ?
C12 N3 C7 C9 -2.1(16) . . . . ?
C12 C11 C10 C9 1(2) . . . . ?
C9 C7 C8 O2 169.9(10) . . . . ?
C24 C23 N4 Fe2 -2.0(8) . . . . ?
C24 C23 N4 C19 178.8(8) . . . . ?
C25 C26 C27 C28 176.1(10) . . . . ?
C25 C26 N5 Fe4 7.3(9) . . . . ?
C25 C26 N5 C30 -176.2(10) . . . . ?
C22 C23 N4 Fe2 179.2(5) . . . . ?
C22 C23 N4 C19 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C23 N4 C19 C20 0.0 . . . . ?
N4 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C21 C22 C23 C24 -178.6(9) . . . . ?
C21 C22 C23 N4 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C26 N5 Fe4 -176.5(6) . . . . ?
C27 C26 N5 C30 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 N5 0.0 . . . . ?
C29 C30 N5 Fe4 175.5(7) . . . . ?
C29 C30 N5 C26 0.0 . . . . ?
N5 Fe4 O13 C25 10.1(9) . . . . ?
N5 C26 C27 C28 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.500 0.500 367.6 63.7 ?
2 0.500 1.000 0.000 367.6 63.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.467
_oxdiff_exptl_absorpt_empirical_full_min 0.768

# start Validation Reply Form

_vrf_PLAT420_Tb2Fe8              
;
PROBLEM:  D-H Bond Without Acceptor O3--H3
PROBLEM:  D-H Bond Without Acceptor O18--H18A
RESPONSE: This is caused by the program SQUEEZE, because receptors 
are disordered solvents. 
;

_vrf_PLAT416_Tb2Fe8              
;
PROBLEM:  Short Intra D-H..H-D   H7A..H13. 1.42 Ang.
RESPONSE: There may be some disorder in the structure.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_Ho2Fe8
_database_code_depnum_ccdc_archive 'CCDC 2314827'
loop_
_audit_author_name
_audit_author_address
'manting chen'
;xiamen university
China
;
_audit_update_record             
;
2023-12-16 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C61 H62 Fe8 Ho2 N10 O26, 6(Cl O4), 2(H2 O), 1[]'
_chemical_formula_sum            'C61 H66 Cl6 Fe8 Ho2 N10 O52'
_chemical_formula_weight         2760.59
_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'
Cl Cl 0.3639 0.7018 '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'
Ho Ho -14.9734 3.7046 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7852(2)
_cell_length_b                   13.5126(2)
_cell_length_c                   27.5746(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.7300(10)
_cell_angle_gamma                90
_cell_volume                     5134.09(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14440
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      69.1910
_cell_measurement_theta_min      3.1980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2724
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33887
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.353
_diffrn_reflns_theta_min         3.207
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -24.00   0.50    0.50    --  -42.27  97.00-103.00  116
  2  ω     -3.00  27.00   0.50    0.50    --  -42.27  97.00-103.00   60
  3  ω     10.00  46.00   0.50    0.50    --   42.27 -97.00 148.00   72
  4  ω    -78.00 -52.00   0.50    4.00    --  -96.00  97.00-103.00   52
  5  ω     23.00 104.00   0.50    4.00    --   97.05 -97.00 148.00  162
  6  ω    114.00 139.00   0.50    4.00    --   97.05  97.00-103.00   50
  7  ω    -27.00  39.00   0.50    0.50    --  -42.27  19.00  30.00  132
  8  ω    -19.00  38.00   0.50    0.50    --  -42.27  19.00 -30.00  114
  9  ω     59.00 117.00   0.50    0.50    --   42.27  57.00 -30.00  116
 10  ω     57.00  82.00   0.50    0.50    --   42.27 -97.00 148.00   50
 11  ω    -46.00 -21.00   0.50    4.00    --  -96.00  45.00-150.00   50
 12  ω    -51.00 -20.00   0.50    4.00    --  -96.00  45.00 120.00   62
 13  ω    -51.00 -19.00   0.50    4.00    --  -96.00  45.00  60.00   64
 14  ω    -65.00 -24.00   0.50    4.00    --  -96.00  61.00-120.00   82
 15  ω    -51.00 -25.00   0.50    4.00    --  -96.00  45.00  90.00   52
 16  ω    -51.00 -19.00   0.50    4.00    --  -96.00  45.00-120.00   64
 17  ω    -71.00 -33.00   0.50    4.00    --  -96.00  61.00   0.00   76
 18  ω   -153.00 -88.00   0.50    4.00    --  -96.00 -97.00 148.00  130
 19  ω    -50.00 -20.00   0.50    4.00    --  -96.00  45.00-180.00   60
 20  ω    -72.00 -43.00   0.50    4.00    --  -96.00  61.00-150.00   58
 21  ω     25.00  50.00   0.50    4.00    --   97.05 -61.00  90.00   50
 22  ω     28.00  69.00   0.50    4.00    --   97.05 -61.00  30.00   82
 23  ω    141.00 166.00   0.50    4.00    --   97.05 125.00 -30.00   50
 24  ω     24.00  50.00   0.50    4.00    --   97.05 -61.00 -60.00   52
 25  ω     32.00  58.00   0.50    4.00    --   97.05 -61.00   0.00   52
 26  ω     21.00  51.00   0.50    4.00    --   97.05 -45.00-120.00   60
 27  ω     78.00 103.00   0.50    4.00    --   97.05 -77.00-180.00   50
 28  ω    101.00 126.00   0.50    4.00    --   97.05 125.00 -30.00   50
 29  ω     22.00  48.00   0.50    4.00    --   97.05 -77.00-180.00   52
 30  ω     20.00  51.00   0.50    4.00    --   97.05 -45.00 -30.00   62
 31  ω     25.00  50.00   0.50    4.00    --   97.05 -45.00-150.00   50
 32  ω     20.00  45.00   0.50    4.00    --   97.05 -45.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0271394000
_diffrn_orient_matrix_UB_12      0.0985260000
_diffrn_orient_matrix_UB_13      0.0241563000
_diffrn_orient_matrix_UB_21      0.1011866000
_diffrn_orient_matrix_UB_22      0.0418191000
_diffrn_orient_matrix_UB_23      -0.0106908000
_diffrn_orient_matrix_UB_31      -0.0391166000
_diffrn_orient_matrix_UB_32      0.0392479000
_diffrn_orient_matrix_UB_33      -0.0492498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7727
_reflns_number_total             9406
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.377
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     687
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      14.016
_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)+(0.1429P)²+4.8802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Cl2-O28 = Cl2-O27_$1 = Cl2-O26 = Cl2-O25
 1.42 with sigma of 0.01
 C25-C01W_$2
 1.52 with sigma of 0.01
 Fe4-O13 \\sim Fe4-O14
 with sigma of 0.02
 O13-C35 \\sim O14-C35
 with sigma of 0.02
 Cl1-O24 \\sim Cl1-O23
 with sigma of 0.02
 Ho1-H11A \\sim Ho1-H11B
 with sigma of 0.02
 Ho1-H9A \\sim Ho1-H9B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O27) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O24)
\\sim Ueq, Uanis(C01W) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H2(0.5) O13(0.5) O24(0.5) C28(0.5) H28(0.5) C31(0.5) H31(0.5)
 N5(0.5) C34(0.5) C33(0.5) H33(0.5) C32(0.5) H32(0.5) C35(0.5) H35(0.5)
 C01W(0.5) O14(0.5) N4(0.5) C30(0.5) C29(0.5) C27(0.5) C26(0.5) C25(0.5)
 O23(0.5) C36(0.5)
5.a Free rotating group:
 O11(H11A,H11B), O9(H9A,H9B), O15(H,HA)
5.b Rotating group:
 O8(H8A,H8B)
5.c Ternary CH refined with riding coordinates:
 O2(H2)
5.d Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C20(H20A,H20B)
5.e Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C11(H11), C1(H1), C15(H15), C4(H4), C3(H3), C18(H18),
 C12(H12), C2(H2A), C24(H24), C10(H10), C9(H9), C17(H17), C16(H16), C23(H23),
 C21(H21), C22(H22), C28(H28), C31(H31), C33(H33), C32(H32), C35(H35)
5.f Fitted hexagon refined as free rotating group:
 C28(C31,N5,C34,C33,C32), N4(C30,C29,C27,C26,C25)
;
_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
Ho1 Ho 0.44722(3) 0.34113(3) 0.57960(2) 0.05081(17) Uani 1 1 d D . . . .
Fe1 Fe 0.41046(7) 0.58874(7) 0.59220(3) 0.0473(2) Uani 1 1 d . U . . .
Fe2 Fe 0.60270(6) 0.49010(6) 0.51408(3) 0.0448(2) Uani 1 1 d . U . . .
Fe3 Fe 0.69174(8) 0.35557(7) 0.59352(3) 0.0530(3) Uani 1 1 d . U . . .
Fe4 Fe 0.67153(8) 0.26995(7) 0.49303(3) 0.0577(3) Uani 1 1 d D U . . .
Cl06 Cl 0.54640(12) 0.35685(12) 0.76511(5) 0.0608(4) Uani 1 1 d . U . . .
Cl1 Cl 0.42631(15) -0.01479(12) 0.66882(6) 0.0697(4) Uani 1 1 d D U . . .
Cl2 Cl 0.8565(3) 0.8061(3) 0.53021(11) 0.1316(11) Uani 1 1 d D U . . .
O7 O 0.4818(3) 0.5102(3) 0.54779(13) 0.0460(8) Uani 1 1 d . U . . .
O5 O 0.7026(3) 0.4907(3) 0.56655(14) 0.0530(9) Uani 1 1 d . U . . .
O6 O 0.5941(3) 0.3457(3) 0.53833(13) 0.0496(9) Uani 1 1 d . U . . .
O1 O 0.3756(3) 0.4640(3) 0.62267(13) 0.0537(9) Uani 1 1 d . U . . .
O3 O 0.4224(3) 0.7231(3) 0.56413(13) 0.0525(9) Uani 1 1 d . U . . .
O4 O 0.6292(3) 0.6254(3) 0.49417(14) 0.0520(9) Uani 1 1 d . U . . .
O2 O 0.3053(3) 0.5885(3) 0.53669(13) 0.0519(9) Uani 1 1 d . U . . .
H2 H 0.238013 0.564710 0.542732 0.078 Uiso 0.5 1 calc R U P A 2
O10 O 0.5787(3) 0.3668(3) 0.63248(14) 0.0567(10) Uani 1 1 d . U . . .
O13 O 0.6453(13) 0.1395(11) 0.5140(11) 0.059(3) Uani 0.5 1 d D U P B 2
O11 O 0.4816(4) 0.1751(3) 0.56402(18) 0.0698(13) Uani 1 1 d G . . . .
H11A H 0.529935 0.152591 0.547738 0.105 Uiso 1 1 d DG U . . .
H11B H 0.459993 0.123643 0.579323 0.105 Uiso 1 1 d DG U . . .
O12 O 0.7806(4) 0.2981(4) 0.54412(16) 0.0695(12) Uani 1 1 d . U . . .
O9 O 0.4125(4) 0.2596(4) 0.65503(15) 0.0673(12) Uani 1 1 d G . . . .
H9A H 0.417926 0.289882 0.682820 0.101 Uiso 1 1 d DG U . . .
H9B H 0.362449 0.221086 0.657802 0.101 Uiso 1 1 d DG U . . .
O8 O 0.2857(4) 0.2702(4) 0.57934(18) 0.0744(13) Uani 1 1 d . . . . .
H8A H 0.286320 0.210674 0.593851 0.112 Uiso 1 1 d R U . . .
H8B H 0.264685 0.256339 0.548975 0.112 Uiso 1 1 d R U . . .
N1 N 0.3164(4) 0.6369(4) 0.64867(17) 0.0549(11) Uani 1 1 d . U . . .
O17 O 0.6219(4) 0.4007(4) 0.73872(17) 0.0795(15) Uani 1 1 d . U . . .
O20 O 0.4558(5) 0.0637(4) 0.69929(18) 0.0799(15) Uani 1 1 d . U . . .
N2 N 0.5312(4) 0.6464(4) 0.63215(18) 0.0559(12) Uani 1 1 d . U . . .
O22 O 0.4718(5) -0.1056(4) 0.68327(19) 0.0830(16) Uani 1 1 d . U . . .
O18 O 0.5802(5) 0.3362(5) 0.8118(2) 0.0922(18) Uani 1 1 d . U . . .
N3 N 0.7251(5) 0.2117(5) 0.6237(2) 0.0721(15) Uani 1 1 d . U . . .
N6 N 0.7986(4) 0.4263(4) 0.64124(18) 0.0609(13) Uani 1 1 d . U . . .
O19 O 0.5261(6) 0.2610(5) 0.7413(2) 0.103(2) Uani 1 1 d . U . . .
C8 C 0.5640(5) 0.7336(5) 0.6161(2) 0.0581(13) Uani 1 1 d . U . . .
C5 C 0.2778(5) 0.5619(5) 0.6740(2) 0.0591(14) Uani 1 1 d . U . . .
C7 C 0.5077(5) 0.7774(5) 0.5724(2) 0.0601(14) Uani 1 1 d . U . . .
H7 H 0.527529 0.832625 0.553865 0.072 Uiso 1 1 calc R U . . .
C13 C 0.7770(5) 0.5571(5) 0.5821(2) 0.0605(14) Uani 1 1 d . U . . .
H13A H 0.749284 0.623387 0.588148 0.073 Uiso 1 1 calc R U . . .
H13B H 0.825984 0.563367 0.556763 0.073 Uiso 1 1 calc R U . . .
C14 C 0.8234(5) 0.5165(5) 0.6281(2) 0.0625(14) Uani 1 1 d . U . . .
C6 C 0.3075(5) 0.4604(5) 0.6594(2) 0.0643(15) Uani 1 1 d . U . . .
H6 H 0.283477 0.401101 0.673183 0.077 Uiso 1 1 calc R U . . .
C11 C 0.6544(6) 0.6473(6) 0.6939(3) 0.0759(18) Uani 1 1 d . U . . .
H11 H 0.683745 0.616804 0.721734 0.091 Uiso 1 1 calc R U . . .
O24 O 0.4219(11) 0.0061(14) 0.6182(4) 0.069(3) Uani 0.5 1 d D U P C 1
O16 O 0.4604(5) 0.4098(7) 0.7609(4) 0.127(3) Uani 1 1 d . U . . .
C1 C 0.2956(5) 0.7304(5) 0.6605(2) 0.0624(15) Uani 1 1 d . U . . .
H1 H 0.324069 0.783000 0.643040 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8907(6) 0.5744(7) 0.6552(3) 0.0736(17) Uani 1 1 d . U . . .
H15 H 0.907772 0.638990 0.644886 0.088 Uiso 1 1 calc R U . . .
O21 O 0.3216(6) -0.0253(6) 0.6745(3) 0.114(2) Uani 1 1 d . U . . .
C4 C 0.2138(6) 0.5800(7) 0.7110(3) 0.0755(18) Uani 1 1 d . U . . .
H4 H 0.185437 0.526743 0.727988 0.091 Uiso 1 1 calc R U . . .
C3 C 0.1923(6) 0.6766(7) 0.7226(3) 0.0758(18) Uani 1 1 d . U . . .
H3 H 0.149142 0.690744 0.747871 0.091 Uiso 1 1 calc R U . . .
O25 O 0.7562(6) 0.7893(7) 0.5196(3) 0.145(3) Uani 1 1 d D U . . .
C18 C 0.8384(6) 0.3885(6) 0.6827(2) 0.0699(17) Uani 1 1 d . U . . .
H18 H 0.820114 0.324130 0.692820 0.084 Uiso 1 1 calc R U . . .
C12 C 0.5760(5) 0.6052(5) 0.6707(2) 0.0631(15) Uani 1 1 d . U . . .
H12 H 0.552281 0.543996 0.682511 0.076 Uiso 1 1 calc R U . . .
C19 C 0.8005(7) 0.1671(6) 0.6017(3) 0.083(2) Uani 1 1 d . U . . .
C2 C 0.2337(6) 0.7521(6) 0.6973(3) 0.0714(17) Uani 1 1 d . U . . .
H2A H 0.219893 0.818981 0.705133 0.086 Uiso 1 1 calc R U . . .
C24 C 0.6804(7) 0.1664(6) 0.6599(3) 0.081(2) Uani 1 1 d . U . . .
H24 H 0.628510 0.199469 0.674994 0.098 Uiso 1 1 calc R U . . .
C10 C 0.6903(7) 0.7347(6) 0.6764(3) 0.082(2) Uani 1 1 d . U . . .
H10 H 0.746206 0.764450 0.691111 0.098 Uiso 1 1 calc R U . . .
C9 C 0.6434(6) 0.7789(6) 0.6367(3) 0.0763(18) Uani 1 1 d . U . . .
H9 H 0.666313 0.839810 0.624175 0.092 Uiso 1 1 calc R U . . .
C17 C 0.9050(6) 0.4416(7) 0.7107(3) 0.0780(19) Uani 1 1 d . U . . .
H17 H 0.932733 0.413685 0.739579 0.094 Uiso 1 1 calc R U . . .
C16 C 0.9305(6) 0.5344(7) 0.6966(3) 0.081(2) Uani 1 1 d . U . . .
H16 H 0.976198 0.571449 0.715631 0.097 Uiso 1 1 calc R U . . .
C23 C 0.7071(8) 0.0735(7) 0.6762(4) 0.096(2) Uani 1 1 d . U . . .
H23 H 0.674094 0.042714 0.701946 0.116 Uiso 1 1 calc R U . . .
C20 C 0.8453(7) 0.2238(7) 0.5623(3) 0.084(2) Uani 1 1 d . U . . .
H20A H 0.905989 0.255123 0.574768 0.101 Uiso 1 1 calc R U . . .
H20B H 0.862010 0.178259 0.535678 0.101 Uiso 1 1 calc R U . . .
C21 C 0.8308(8) 0.0713(7) 0.6163(4) 0.097(2) Uani 1 1 d . U . . .
H21 H 0.882252 0.038399 0.600706 0.117 Uiso 1 1 calc R U . . .
C22 C 0.7822(9) 0.0268(7) 0.6545(4) 0.105(3) Uani 1 1 d . U . . .
H22 H 0.801883 -0.036971 0.665496 0.126 Uiso 1 1 calc R U . . .
C28 C 0.9078(7) 0.1451(8) 0.4011(4) 0.087(3) Uani 0.5 1 d G U P B 2
H28 H 0.959663 0.166174 0.381679 0.104 Uiso 0.5 1 calc R U P B 2
C31 C 0.8527(7) 0.2145(5) 0.4253(4) 0.077(2) Uani 0.5 1 d G U P B 2
H31 H 0.866952 0.283001 0.422442 0.092 Uiso 0.5 1 calc R U P B 2
N5 N 0.7768(6) 0.1837(5) 0.4537(3) 0.0519(19) Uani 0.5 1 d G U P B 2
C34 C 0.7559(5) 0.0835(6) 0.4579(3) 0.056(2) Uani 0.5 1 d G U P B 2
C33 C 0.8110(7) 0.0141(5) 0.4337(3) 0.068(3) Uani 0.5 1 d G U P B 2
H33 H 0.796699 -0.054438 0.436540 0.082 Uiso 0.5 1 calc R U P B 2
C32 C 0.8869(7) 0.0449(7) 0.4053(4) 0.079(3) Uani 0.5 1 d G U P B 2
H32 H 0.924536 -0.002548 0.388729 0.094 Uiso 0.5 1 calc R U P B 2
C35 C 0.6847(13) 0.0614(14) 0.4894(6) 0.063(3) Uani 0.5 1 d . U P B 2
H35 H 0.663445 -0.004700 0.494183 0.075 Uiso 0.5 1 calc R U P B 2
C01W C 0.2106(10) 0.5718(9) 0.5445(5) 0.070(3) Uani 0.5 1 d . U P D 1
O26 O 0.8631(11) 0.7907(12) 0.5810(3) 0.203(5) Uani 1 1 d D U . . .
O27 O 0.8834(10) 0.8965(9) 0.5289(6) 0.200(5) Uani 1 1 d . U . . .
O15 O 1.2319(6) 0.1534(6) 0.6539(3) 0.111(2) Uani 1 1 d G . . . .
H H 1.189305 0.200367 0.649728 0.166 Uiso 1 1 d G U . . .
HA H 1.198878 0.099017 0.649915 0.166 Uiso 1 1 d G U . . .
O14 O 0.6232(14) 0.1446(11) 0.5127(11) 0.063(3) Uani 0.5 1 d D U P B 1
N4 N 0.7772(7) 0.2374(8) 0.4502(4) 0.079(2) Uani 0.5 1 d G U P B 1
C30 C 0.8117(8) 0.1471(7) 0.4337(5) 0.083(2) Uani 0.5 1 d G U P B 1
C29 C 0.8946(9) 0.1439(8) 0.4063(5) 0.090(3) Uani 0.5 1 d G U P B 1
C27 C 0.9430(8) 0.2309(10) 0.3953(5) 0.098(3) Uani 0.5 1 d G U P B 1
C26 C 0.9086(9) 0.3212(8) 0.4118(5) 0.101(3) Uani 0.5 1 d G U P B 1
C25 C 0.8257(9) 0.3244(7) 0.4392(5) 0.095(3) Uani 0.5 1 d DG U P B 1
O28 O 0.9152(12) 0.7280(10) 0.5128(7) 0.251(6) Uani 1 1 d D U . . .
O23 O 0.4701(15) 0.0047(15) 0.6228(5) 0.094(5) Uani 0.5 1 d D U P C 2
C36 C 0.6450(16) 0.0481(15) 0.4980(8) 0.084(4) Uani 0.5 1 d . U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Fe1 3.4034(10) . ?
Ho1 Fe3 3.3866(11) . ?
Ho1 O7 2.499(4) . ?
Ho1 O6 2.354(4) . ?
Ho1 O1 2.283(4) . ?
Ho1 O4 2.307(4) 3_666 ?
Ho1 O10 2.318(4) . ?
Ho1 O11 2.336(5) . ?
Ho1 O9 2.414(4) . ?
Ho1 O8 2.424(5) . ?
Fe1 O7 1.914(4) . ?
Fe1 O1 1.950(4) . ?
Fe1 O3 1.983(4) . ?
Fe1 O2 2.076(4) . ?
Fe1 N1 2.157(5) . ?
Fe1 N2 2.116(5) . ?
Fe2 Fe2 2.9255(18) 3_666 ?
Fe2 O7 1.952(4) . ?
Fe2 O7 2.037(4) 3_666 ?
Fe2 O5 1.967(4) . ?
Fe2 O6 2.067(4) . ?
Fe2 O4 1.946(4) . ?
Fe2 O2 2.192(4) 3_666 ?
Fe3 O5 1.979(4) . ?
Fe3 O6 2.005(4) . ?
Fe3 O10 1.925(5) . ?
Fe3 O12 2.015(5) . ?
Fe3 N3 2.159(6) . ?
Fe3 N6 2.168(5) . ?
Fe4 O6 1.956(4) . ?
Fe4 O3 2.012(4) 3_666 ?
Fe4 O2 2.109(4) 3_666 ?
Fe4 O13 1.894(11) . ?
Fe4 O12 2.064(5) . ?
Fe4 N5 2.176(6) . ?
Fe4 O14 1.905(11) . ?
Fe4 N4 1.954(8) . ?
Cl06 O17 1.418(5) . ?
Cl06 O18 1.385(6) . ?
Cl06 O19 1.474(7) . ?
Cl06 O16 1.387(7) . ?
Cl1 O20 1.406(5) . ?
Cl1 O22 1.430(6) . ?
Cl1 O24 1.425(11) . ?
Cl1 O21 1.463(8) . ?
Cl1 O23 1.445(12) . ?
Cl2 O25 1.423(7) . ?
Cl2 O26 1.417(8) . ?
Cl2 O27 1.278(11) . ?
Cl2 O28 1.422(9) . ?
O5 C13 1.419(8) . ?
O1 C6 1.403(7) . ?
O3 C7 1.398(8) . ?
O2 H2 1.0000 . ?
O2 C01W 1.348(15) . ?
O13 C35 1.37(3) . ?
O11 H11A 0.8699 . ?
O11 H11B 0.8701 . ?
O12 C20 1.425(9) . ?
O9 H9A 0.8697 . ?
O9 H9B 0.8700 . ?
O8 H8A 0.8984 . ?
O8 H8B 0.8975 . ?
N1 C5 1.349(9) . ?
N1 C1 1.338(9) . ?
N2 C8 1.343(9) . ?
N2 C12 1.336(9) . ?
N3 C19 1.361(12) . ?
N3 C24 1.337(11) . ?
N6 C14 1.319(10) . ?
N6 C18 1.353(9) . ?
C8 C7 1.532(9) . ?
C8 C9 1.364(10) . ?
C5 C6 1.490(10) . ?
C5 C4 1.391(9) . ?
C7 H7 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.507(9) . ?
C14 C15 1.410(10) . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.364(11) . ?
C11 C10 1.374(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(11) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(12) . ?
C3 H3 0.9500 . ?
C3 C2 1.369(12) . ?
C18 H18 0.9500 . ?
C18 C17 1.383(11) . ?
C12 H12 0.9500 . ?
C19 C20 1.478(14) . ?
C19 C21 1.414(12) . ?
C2 H2A 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.380(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(12) . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.363(13) . ?
C16 H16 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.366(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.402(17) . ?
C22 H22 0.9500 . ?
C28 H28 0.9500 . ?
C28 C31 1.3900 . ?
C28 C32 1.3900 . ?
C31 H31 0.9500 . ?
C31 N5 1.3900 . ?
N5 C34 1.3900 . ?
C34 C33 1.3900 . ?
C34 C35 1.363(18) . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C01W C25 1.56(5) 3_666 ?
O15 H 0.8698 . ?
O15 HA 0.8702 . ?
O14 C36 1.40(3) . ?
N4 C30 1.3900 . ?
N4 C25 1.3900 . ?
C30 C29 1.3900 . ?
C29 C27 1.3900 . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?

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
Fe3 Ho1 Fe1 94.73(3) . . ?
O7 Ho1 Fe1 33.62(8) . . ?
O7 Ho1 Fe3 77.72(9) . . ?
O6 Ho1 Fe1 99.00(9) . . ?
O6 Ho1 Fe3 35.44(9) . . ?
O6 Ho1 O7 68.30(13) . . ?
O6 Ho1 O9 128.64(16) . . ?
O6 Ho1 O8 144.35(15) . . ?
O1 Ho1 Fe1 33.28(10) . . ?
O1 Ho1 Fe3 110.11(11) . . ?
O1 Ho1 O7 66.90(13) . . ?
O1 Ho1 O6 128.64(14) . . ?
O1 Ho1 O4 97.06(15) . 3_666 ?
O1 Ho1 O10 84.63(16) . . ?
O1 Ho1 O11 152.56(16) . . ?
O1 Ho1 O9 77.49(16) . . ?
O1 Ho1 O8 82.96(17) . . ?
O4 Ho1 Fe1 80.32(10) 3_666 . ?
O4 Ho1 Fe3 120.99(11) 3_666 . ?
O4 Ho1 O7 66.29(13) 3_666 . ?
O4 Ho1 O6 86.84(14) 3_666 . ?
O4 Ho1 O10 148.52(15) 3_666 . ?
O4 Ho1 O11 96.65(17) 3_666 . ?
O4 Ho1 O9 138.77(16) 3_666 . ?
O4 Ho1 O8 71.34(16) 3_666 . ?
O10 Ho1 Fe1 84.53(11) . . ?
O10 Ho1 Fe3 33.20(10) . . ?
O10 Ho1 O7 85.99(14) . . ?
O10 Ho1 O6 68.42(14) . . ?
O10 Ho1 O11 95.76(18) . . ?
O10 Ho1 O9 72.42(16) . . ?
O10 Ho1 O8 139.64(16) . . ?
O11 Ho1 Fe1 174.16(12) . . ?
O11 Ho1 Fe3 82.51(15) . . ?
O11 Ho1 O7 140.54(15) . . ?
O11 Ho1 O6 75.77(16) . . ?
O11 Ho1 O9 76.52(17) . . ?
O11 Ho1 O8 79.1(2) . . ?
O9 Ho1 Fe1 109.05(13) . . ?
O9 Ho1 Fe3 98.69(13) . . ?
O9 Ho1 O7 139.86(14) . . ?
O9 Ho1 O8 67.44(17) . . ?
O8 Ho1 Fe1 104.45(14) . . ?
O8 Ho1 Fe3 159.09(14) . . ?
O8 Ho1 O7 123.06(16) . . ?
O7 Fe1 Ho1 46.29(11) . . ?
O7 Fe1 O1 86.27(17) . . ?
O7 Fe1 O3 101.97(17) . . ?
O7 Fe1 O2 83.58(16) . . ?
O7 Fe1 N1 163.9(2) . . ?
O7 Fe1 N2 97.24(19) . . ?
O1 Fe1 Ho1 39.97(12) . . ?
O1 Fe1 O3 169.82(18) . . ?
O1 Fe1 O2 98.07(18) . . ?
O1 Fe1 N1 77.78(19) . . ?
O1 Fe1 N2 107.1(2) . . ?
O3 Fe1 Ho1 147.80(11) . . ?
O3 Fe1 O2 77.17(17) . . ?
O3 Fe1 N1 93.68(19) . . ?
O3 Fe1 N2 78.05(19) . . ?
O2 Fe1 Ho1 91.48(12) . . ?
O2 Fe1 N1 96.38(18) . . ?
O2 Fe1 N2 154.8(2) . . ?
N1 Fe1 Ho1 117.71(16) . . ?
N2 Fe1 Ho1 107.33(15) . . ?
N2 Fe1 N1 89.6(2) . . ?
O7 Fe2 Fe2 43.96(11) . 3_666 ?
O7 Fe2 Fe2 41.70(11) 3_666 3_666 ?
O7 Fe2 O7 85.66(15) . 3_666 ?
O7 Fe2 O5 103.75(17) . . ?
O7 Fe2 O6 85.39(17) . . ?
O7 Fe2 O6 103.41(15) 3_666 . ?
O7 Fe2 O2 77.95(15) 3_666 3_666 ?
O7 Fe2 O2 152.98(16) . 3_666 ?
O5 Fe2 Fe2 147.68(13) . 3_666 ?
O5 Fe2 O7 170.48(17) . 3_666 ?
O5 Fe2 O6 79.15(17) . . ?
O5 Fe2 O2 93.81(17) . 3_666 ?
O6 Fe2 Fe2 96.19(13) . 3_666 ?
O6 Fe2 O2 77.83(16) . 3_666 ?
O4 Fe2 Fe2 91.58(13) . 3_666 ?
O4 Fe2 O7 99.99(17) . . ?
O4 Fe2 O7 82.72(16) . 3_666 ?
O4 Fe2 O5 94.03(17) . . ?
O4 Fe2 O6 172.22(18) . . ?
O4 Fe2 O2 99.07(17) . 3_666 ?
O2 Fe2 Fe2 116.68(11) 3_666 3_666 ?
O5 Fe3 Ho1 95.54(13) . . ?
O5 Fe3 O6 80.36(16) . . ?
O5 Fe3 O12 92.7(2) . . ?
O5 Fe3 N3 163.4(2) . . ?
O5 Fe3 N6 76.3(2) . . ?
O6 Fe3 Ho1 42.89(12) . . ?
O6 Fe3 O12 82.46(18) . . ?
O6 Fe3 N3 111.26(19) . . ?
O6 Fe3 N6 156.7(2) . . ?
O10 Fe3 Ho1 41.26(13) . . ?
O10 Fe3 O5 102.03(19) . . ?
O10 Fe3 O6 83.86(17) . . ?
O10 Fe3 O12 157.9(2) . . ?
O10 Fe3 N3 91.3(2) . . ?
O10 Fe3 N6 100.0(2) . . ?
O12 Fe3 Ho1 121.62(15) . . ?
O12 Fe3 N3 77.7(2) . . ?
O12 Fe3 N6 99.5(2) . . ?
N3 Fe3 Ho1 101.03(19) . . ?
N3 Fe3 N6 91.7(2) . . ?
N6 Fe3 Ho1 138.60(15) . . ?
O6 Fe4 O3 97.20(17) . 3_666 ?
O6 Fe4 O2 82.27(16) . 3_666 ?
O6 Fe4 O12 82.40(18) . . ?
O6 Fe4 N5 169.5(2) . . ?
O3 Fe4 O2 75.81(16) 3_666 3_666 ?
O3 Fe4 O12 164.7(2) 3_666 . ?
O3 Fe4 N5 93.3(2) 3_666 . ?
O2 Fe4 N5 100.4(2) 3_666 . ?
O13 Fe4 O6 100.4(8) . . ?
O13 Fe4 O12 96.1(7) . . ?
O13 Fe4 N5 77.8(8) . . ?
O12 Fe4 O2 88.99(19) . 3_666 ?
O12 Fe4 N5 87.5(3) . . ?
O14 Fe4 O6 94.7(9) . . ?
O14 Fe4 O3 92.4(8) . 3_666 ?
O14 Fe4 O2 167.3(7) . 3_666 ?
O14 Fe4 O12 102.9(8) . . ?
O14 Fe4 N4 104.2(9) . . ?
N4 Fe4 O6 159.3(4) . . ?
N4 Fe4 O3 90.6(4) . 3_666 ?
N4 Fe4 O2 81.1(4) . 3_666 ?
N4 Fe4 O12 85.0(4) . . ?
O17 Cl06 O19 105.8(4) . . ?
O18 Cl06 O17 109.3(4) . . ?
O18 Cl06 O19 106.9(4) . . ?
O16 Cl06 O17 112.3(4) . . ?
O16 Cl06 O18 116.4(5) . . ?
O16 Cl06 O19 105.4(5) . . ?
O20 Cl1 O22 111.4(3) . . ?
O20 Cl1 O24 116.1(8) . . ?
O20 Cl1 O21 106.1(4) . . ?
O20 Cl1 O23 105.5(9) . . ?
O22 Cl1 O21 108.2(4) . . ?
O22 Cl1 O23 102.1(8) . . ?
O24 Cl1 O22 116.7(8) . . ?
O24 Cl1 O21 96.4(7) . . ?
O23 Cl1 O21 123.4(9) . . ?
O26 Cl2 O25 102.3(7) . . ?
O26 Cl2 O28 101.8(11) . . ?
O27 Cl2 O25 115.3(8) . . ?
O27 Cl2 O26 99.2(9) . . ?
O27 Cl2 O28 122.1(11) . . ?
O28 Cl2 O25 111.8(9) . . ?
Fe1 O7 Ho1 100.08(15) . . ?
Fe1 O7 Fe2 147.6(2) . . ?
Fe1 O7 Fe2 104.20(18) . 3_666 ?
Fe2 O7 Ho1 100.47(15) 3_666 . ?
Fe2 O7 Ho1 102.37(16) . . ?
Fe2 O7 Fe2 94.34(15) . 3_666 ?
Fe2 O5 Fe3 102.32(19) . . ?
C13 O5 Fe2 135.1(4) . . ?
C13 O5 Fe3 122.1(4) . . ?
Fe2 O6 Ho1 103.87(17) . . ?
Fe3 O6 Ho1 101.66(15) . . ?
Fe3 O6 Fe2 98.00(17) . . ?
Fe4 O6 Ho1 142.1(2) . . ?
Fe4 O6 Fe2 104.47(18) . . ?
Fe4 O6 Fe3 98.79(19) . . ?
Fe1 O1 Ho1 106.75(17) . . ?
C6 O1 Ho1 131.3(4) . . ?
C6 O1 Fe1 121.4(4) . . ?
Fe1 O3 Fe4 106.83(19) . 3_666 ?
C7 O3 Fe1 119.7(4) . . ?
C7 O3 Fe4 128.4(4) . 3_666 ?
Fe2 O4 Ho1 110.39(18) . 3_666 ?
Fe1 O2 Fe2 93.84(17) . 3_666 ?
Fe1 O2 Fe4 100.04(18) . 3_666 ?
Fe1 O2 H2 120.5 . . ?
Fe2 O2 H2 120.5 3_666 . ?
Fe4 O2 Fe2 95.37(16) 3_666 3_666 ?
Fe4 O2 H2 120.5 3_666 . ?
C01W O2 Fe1 122.7(6) . . ?
C01W O2 Fe2 127.1(5) . 3_666 ?
C01W O2 Fe4 111.9(6) . 3_666 ?
Fe3 O10 Ho1 105.54(17) . . ?
C35 O13 Fe4 118.9(16) . . ?
Ho1 O11 H11A 126.4 . . ?
Ho1 O11 H11B 127.2 . . ?
H11A O11 H11B 104.5 . . ?
Fe3 O12 Fe4 95.0(2) . . ?
C20 O12 Fe3 114.9(4) . . ?
C20 O12 Fe4 123.1(5) . . ?
Ho1 O9 H9A 122.1 . . ?
Ho1 O9 H9B 121.8 . . ?
H9A O9 H9B 104.5 . . ?
Ho1 O8 H8A 110.9 . . ?
Ho1 O8 H8B 110.9 . . ?
H8A O8 H8B 103.1 . . ?
C5 N1 Fe1 113.7(4) . . ?
C1 N1 Fe1 126.8(4) . . ?
C1 N1 C5 119.5(5) . . ?
C8 N2 Fe1 114.8(4) . . ?
C12 N2 Fe1 126.8(5) . . ?
C12 N2 C8 118.4(6) . . ?
C19 N3 Fe3 112.5(6) . . ?
C24 N3 Fe3 127.0(6) . . ?
C24 N3 C19 120.4(7) . . ?
C14 N6 Fe3 114.7(4) . . ?
C14 N6 C18 118.6(6) . . ?
C18 N6 Fe3 126.7(5) . . ?
N2 C8 C7 115.5(6) . . ?
N2 C8 C9 122.1(7) . . ?
C9 C8 C7 122.5(6) . . ?
N1 C5 C6 115.9(5) . . ?
N1 C5 C4 121.1(7) . . ?
C4 C5 C6 123.0(6) . . ?
O3 C7 C8 109.3(5) . . ?
O3 C7 H7 125.4 . . ?
C8 C7 H7 125.4 . . ?
O5 C13 H13A 110.1 . . ?
O5 C13 H13B 110.1 . . ?
O5 C13 C14 108.0(6) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
N6 C14 C13 117.4(6) . . ?
N6 C14 C15 122.6(7) . . ?
C15 C14 C13 120.0(7) . . ?
O1 C6 C5 111.0(5) . . ?
O1 C6 H6 124.5 . . ?
C5 C6 H6 124.5 . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C10 118.8(8) . . ?
C10 C11 H11 120.6 . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.5(7) . . ?
C2 C1 H1 119.2 . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.8(8) . . ?
C16 C15 H15 121.1 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 H4 120.6 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(7) . . ?
C2 C3 H3 120.3 . . ?
N6 C18 H18 119.3 . . ?
N6 C18 C17 121.4(8) . . ?
C17 C18 H18 119.3 . . ?
N2 C12 C11 122.7(7) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
N3 C19 C20 116.1(7) . . ?
N3 C19 C21 120.1(10) . . ?
C21 C19 C20 123.8(10) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2A 120.2 . . ?
N3 C24 H24 118.8 . . ?
N3 C24 C23 122.4(10) . . ?
C23 C24 H24 118.8 . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 118.9(8) . . ?
C9 C10 H10 120.5 . . ?
C8 C9 C10 119.0(8) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.3(7) . . ?
C16 C17 H17 120.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C24 C23 H23 120.8 . . ?
C22 C23 C24 118.4(11) . . ?
C22 C23 H23 120.8 . . ?
O12 C20 C19 110.6(7) . . ?
O12 C20 H20A 109.5 . . ?
O12 C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C19 C21 H21 121.2 . . ?
C22 C21 C19 117.6(11) . . ?
C22 C21 H21 121.2 . . ?
C23 C22 C21 121.1(9) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C31 C28 H28 120.0 . . ?
C31 C28 C32 120.0 . . ?
C32 C28 H28 120.0 . . ?
C28 C31 H31 120.0 . . ?
N5 C31 C28 120.0 . . ?
N5 C31 H31 120.0 . . ?
C31 N5 Fe4 130.2(4) . . ?
C31 N5 C34 120.0 . . ?
C34 N5 Fe4 109.7(4) . . ?
C33 C34 N5 120.0 . . ?
C35 C34 N5 114.9(9) . . ?
C35 C34 C33 124.9(9) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C32 H32 120.0 . . ?
C33 C32 C28 120.0 . . ?
C33 C32 H32 120.0 . . ?
O13 C35 H35 121.7 . . ?
C34 C35 O13 116.7(16) . . ?
C34 C35 H35 121.7 . . ?
O2 C01W C25 102(3) . 3_666 ?
H O15 HA 104.5 . . ?
C36 O14 Fe4 131.7(19) . . ?
C30 N4 Fe4 131.6(7) . . ?
C30 N4 C25 120.0 . . ?
C25 N4 Fe4 108.2(6) . . ?
C29 C30 N4 120.0 . . ?
C27 C29 C30 120.0 . . ?
C29 C27 C26 120.0 . . ?
C25 C26 C27 120.0 . . ?
N4 C25 C01W 122.6(9) . 3_666 ?
C26 C25 C01W 117.4(10) . 3_666 ?
C26 C25 N4 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O1 C6 C5 -176.2(4) . . . . ?
Fe1 O1 C6 C5 -6.3(8) . . . . ?
Fe1 O3 C7 C8 -18.5(6) . . . . ?
Fe1 O2 C01W C25 83(4) . . . 3_666 ?
Fe1 N1 C5 C6 1.0(7) . . . . ?
Fe1 N1 C5 C4 -178.6(6) . . . . ?
Fe1 N1 C1 C2 179.7(5) . . . . ?
Fe1 N2 C8 C7 1.2(7) . . . . ?
Fe1 N2 C8 C9 -177.6(6) . . . . ?
Fe1 N2 C12 C11 179.2(6) . . . . ?
Fe2 O5 C13 C14 175.2(4) . . . . ?
Fe2 O2 C01W C25 -152(4) 3_666 . . 3_666 ?
Fe3 O5 C13 C14 -14.0(7) . . . . ?
Fe3 O12 C20 C19 31.9(8) . . . . ?
Fe3 N3 C19 C20 0.3(8) . . . . ?
Fe3 N3 C19 C21 -178.7(6) . . . . ?
Fe3 N3 C24 C23 179.4(6) . . . . ?
Fe3 N6 C14 C13 -1.3(8) . . . . ?
Fe3 N6 C14 C15 179.0(6) . . . . ?
Fe3 N6 C18 C17 -178.8(6) . . . . ?
Fe4 O3 C7 C8 -169.9(4) 3_666 . . . ?
Fe4 O2 C01W C25 -36(4) 3_666 . . 3_666 ?
Fe4 O13 C35 C34 13(2) . . . . ?
Fe4 O12 C20 C19 -82.8(7) . . . . ?
Fe4 N5 C34 C33 176.9(5) . . . . ?
Fe4 N5 C34 C35 -7.7(10) . . . . ?
Fe4 N4 C30 C29 -174.4(10) . . . . ?
Fe4 N4 C25 C01W -6.0(11) . . . 3_666 ?
Fe4 N4 C25 C26 175.6(8) . . . . ?
O5 C13 C14 N6 9.0(9) . . . . ?
O5 C13 C14 C15 -171.3(6) . . . . ?
O6 Fe4 O13 C35 177.7(15) . . . . ?
O3 Fe4 O13 C35 78.6(15) 3_666 . . . ?
O12 Fe4 O13 C35 -99.0(16) . . . . ?
N1 C5 C6 O1 3.0(9) . . . . ?
N1 C5 C4 C3 -1.9(12) . . . . ?
N1 C1 C2 C3 0.0(11) . . . . ?
N2 C8 C7 O3 10.3(8) . . . . ?
N2 C8 C9 C10 -1.6(12) . . . . ?
N3 C19 C20 O12 -20.1(10) . . . . ?
N3 C19 C21 C22 -1.7(12) . . . . ?
N3 C24 C23 C22 0.3(13) . . . . ?
N6 C14 C15 C16 -0.4(12) . . . . ?
N6 C18 C17 C16 0.7(12) . . . . ?
C8 N2 C12 C11 -1.0(10) . . . . ?
C5 N1 C1 C2 -1.4(10) . . . . ?
C5 C4 C3 C2 0.4(13) . . . . ?
C7 C8 C9 C10 179.7(7) . . . . ?
C13 C14 C15 C16 179.8(7) . . . . ?
C14 N6 C18 C17 -1.1(11) . . . . ?
C14 C15 C16 C17 -0.1(13) . . . . ?
C6 C5 C4 C3 178.6(7) . . . . ?
C11 C10 C9 C8 -0.8(13) . . . . ?
C1 N1 C5 C6 -178.1(6) . . . . ?
C1 N1 C5 C4 2.4(10) . . . . ?
C4 C5 C6 O1 -177.5(7) . . . . ?
C4 C3 C2 C1 0.5(13) . . . . ?
C18 N6 C14 C13 -179.2(6) . . . . ?
C18 N6 C14 C15 1.0(11) . . . . ?
C18 C17 C16 C15 -0.1(13) . . . . ?
C12 N2 C8 C7 -178.7(6) . . . . ?
C12 N2 C8 C9 2.5(10) . . . . ?
C12 C11 C10 C9 2.3(13) . . . . ?
C19 N3 C24 C23 -0.8(12) . . . . ?
C19 C21 C22 C23 1.2(13) . . . . ?
C24 N3 C19 C20 -179.5(7) . . . . ?
C24 N3 C19 C21 1.5(11) . . . . ?
C24 C23 C22 C21 -0.6(14) . . . . ?
C10 C11 C12 N2 -1.4(12) . . . . ?
C9 C8 C7 O3 -171.0(6) . . . . ?
C20 C19 C21 C22 179.4(8) . . . . ?
C21 C19 C20 O12 158.9(7) . . . . ?
C28 C31 N5 Fe4 -176.2(6) . . . . ?
C28 C31 N5 C34 0.0 . . . . ?
C31 C28 C32 C33 0.0 . . . . ?
C31 N5 C34 C33 0.0 . . . . ?
C31 N5 C34 C35 175.4(11) . . . . ?
N5 Fe4 O13 C35 -12.9(15) . . . . ?
N5 C34 C33 C32 0.0 . . . . ?
N5 C34 C35 O13 -2.0(19) . . . . ?
C34 C33 C32 C28 0.0 . . . . ?
C33 C34 C35 O13 173.1(13) . . . . ?
C32 C28 C31 N5 0.0 . . . . ?
C35 C34 C33 C32 -174.9(12) . . . . ?
N4 C30 C29 C27 0.0 . . . . ?
C30 N4 C25 C01W 178.4(13) . . . 3_666 ?
C30 N4 C25 C26 0.0 . . . . ?
C30 C29 C27 C26 0.0 . . . . ?
C29 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C01W -178.5(12) . . . 3_666 ?
C27 C26 C25 N4 0.0 . . . . ?
C25 N4 C30 C29 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 288 53 ' '
2 0.500 1.000 1.000 288 53 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.117
_oxdiff_exptl_absorpt_empirical_full_min 0.669

# start Validation Reply Form

_vrf_PLAT420_Ho2Fe8              
;
PROBLEM:  D-H Bond Without Acceptor O15--H
PROBLEM:  D-H Bond Without Acceptor O2--H2
RESPONSE: This is caused by the program SQUEEZE, because receptors 
are disordered solvents. 
;

_vrf_PLAT417_Ho2Fe8              
;
PROBLEM:  Short Inter D-H..H-D   H..H8A. 2.08 Ang.
RESPONSE: There may be some disorder in the structure.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_Gd2Fe8
_database_code_depnum_ccdc_archive 'CCDC 2314829'
loop_
_audit_author_name
_audit_author_address
'manting chen'
;xiamen university
China
;
_audit_update_record             
;
2023-12-16 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H69 Cl6 Fe8 Gd2 N10 O50'
_chemical_formula_weight         2716.26

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'
Cl Cl 0.3639 0.7018 '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'
Gd Gd -8.8380 11.9157 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8630(3)
_cell_length_b                   13.5261(3)
_cell_length_c                   27.5985(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.729(2)
_cell_angle_gamma                90
_cell_volume                     5172.70(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9169
_cell_measurement_theta_min      3.2560
_cell_measurement_theta_max      68.5110

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             2686
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    19.096
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.07802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21290
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.526
_diffrn_reflns_theta_max         68.648
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9323
_reflns_number_gt                7308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1807P)²+2.1852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9323
_refine_ls_number_parameters     680
_refine_ls_number_restraints     614
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2629
_refine_ls_wR_factor_gt          0.2410
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.55272(4) 0.66146(4) 0.42033(2) 0.0612(2) Uani 1 1 d . . . . .
Fe2 Fe 0.39762(9) 0.50978(9) 0.48565(4) 0.0539(3) Uani 1 1 d . U . . .
Fe1 Fe 0.58995(9) 0.41207(10) 0.40781(4) 0.0580(3) Uani 1 1 d . U . . .
Fe4 Fe 0.30806(11) 0.64495(11) 0.40632(5) 0.0642(4) Uani 1 1 d . U . . .
Fe3 Fe 0.32751(11) 0.72959(11) 0.50712(5) 0.0694(4) Uani 1 1 d D U . . .
Cl3 Cl 0.45193(18) 0.64555(18) 0.23475(7) 0.0708(6) Uani 1 1 d . U . . .
Cl2 Cl 0.5723(2) 1.0156(2) 0.33043(9) 0.0900(8) Uani 1 1 d . U . . .
Cl1 Cl 0.1444(5) 0.1947(4) 0.46943(16) 0.1481(18) Uani 1 1 d D U . . .
O5 O 0.2992(4) 0.5086(5) 0.4329(2) 0.0632(13) Uani 1 1 d . U . . .
O7 O 0.4025(4) 0.6535(4) 0.46216(19) 0.0575(12) Uani 1 1 d . U . . .
O1 O 0.3696(4) 0.3747(5) 0.5046(2) 0.0618(13) Uani 1 1 d . U . . .
O10 O 0.5779(4) 0.2781(4) 0.4361(2) 0.0629(13) Uani 1 1 d . U . . .
O2 O 0.314(3) 0.585(5) 0.5394(17) 0.059(4) Uani 0.5 1 d . U P A 1
O3 O 0.5187(4) 0.4904(4) 0.45202(19) 0.0583(12) Uani 1 1 d . U . . .
O9 O 0.6253(5) 0.5362(5) 0.3766(2) 0.0672(14) Uani 1 1 d . U . . .
O8 O 0.4204(5) 0.6349(5) 0.3666(2) 0.0710(15) Uani 1 1 d . U . . .
O6 O 0.5137(7) 0.8300(5) 0.4356(3) 0.084(2) Uani 1 1 d . . . . .
H6A H 0.563139 0.862240 0.450880 0.126 Uiso 1 1 d R U . . .
H6B H 0.465887 0.834564 0.457150 0.126 Uiso 1 1 d R U . . .
O14 O 0.5898(5) 0.7429(5) 0.3437(2) 0.0796(18) Uani 1 1 d . . . . .
H14A H 0.564367 0.804703 0.341865 0.119 Uiso 1 1 d R U . . .
H14B H 0.559504 0.711883 0.318471 0.119 Uiso 1 1 d R U . . .
O11 O 0.2194(5) 0.7008(6) 0.4558(2) 0.0819(18) Uani 1 1 d . U . . .
O12 O 0.3623(6) 0.8580(5) 0.4869(3) 0.0823(18) Uani 1 1 d D U . . .
H12 H 0.407(11) 0.887(2) 0.470(7) 0.123 Uiso 0.5 1 d D U P B 1
H12A H 0.405(11) 0.858(2) 0.464(5) 0.123 Uiso 0.5 1 d D U P C 2
O22 O 0.5458(7) 0.9387(7) 0.3002(3) 0.099(2) Uani 1 1 d . U . . .
N6 N 0.6838(6) 0.3631(7) 0.3512(3) 0.0694(17) Uani 1 1 d . U . . .
O13 O 0.7140(6) 0.7357(6) 0.4209(3) 0.090(2) Uani 1 1 d . . . . .
H13A H 0.755308 0.699396 0.403506 0.135 Uiso 1 1 d R U . . .
H13B H 0.741109 0.734178 0.451037 0.135 Uiso 1 1 d R U . . .
O15 O 0.3779(6) 0.5997(6) 0.2614(3) 0.092(2) Uani 1 1 d . U . . .
O17 O 0.4184(7) 0.6655(7) 0.1881(3) 0.100(3) Uani 1 1 d . U . . .
N5 N 0.4702(6) 0.3549(6) 0.3685(3) 0.0658(16) Uani 1 1 d . U . . .
O20 O 0.5308(7) 1.1074(6) 0.3154(3) 0.100(2) Uani 1 1 d . U . . .
O16 O 0.4731(8) 0.7396(7) 0.2580(3) 0.112(3) Uani 1 1 d . U . . .
N4 N 0.2020(6) 0.5747(6) 0.3587(3) 0.0712(18) Uani 1 1 d . U . . .
N3 N 0.2728(8) 0.7881(7) 0.3769(3) 0.090(2) Uani 1 1 d . U . . .
C17 C 0.4368(8) 0.2676(7) 0.3849(3) 0.0705(19) Uani 1 1 d . U . . .
C12 C 0.2260(7) 0.4435(8) 0.4171(3) 0.070(2) Uani 1 1 d . U . . .
H12B H 0.209110 0.383716 0.432784 0.084 Uiso 1 1 calc R U . . .
C23 C 0.7218(7) 0.4365(9) 0.3258(3) 0.075(2) Uani 1 1 d . U . . .
C10 C 0.1110(8) 0.4244(10) 0.3445(4) 0.086(2) Uani 1 1 d . U . . .
H10 H 0.093771 0.359743 0.354500 0.103 Uiso 1 1 calc R U . . .
C11 C 0.1785(7) 0.4833(8) 0.3715(4) 0.0721(19) Uani 1 1 d . U . . .
C18 C 0.4935(8) 0.2241(7) 0.4271(3) 0.071(2) Uani 1 1 d . U . . .
H18 H 0.474510 0.167828 0.445064 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4241(7) 0.3969(8) 0.3300(3) 0.073(2) Uani 1 1 d . U . . .
H13 H 0.446654 0.458568 0.318299 0.088 Uiso 1 1 calc R U . . .
C24 C 0.6909(8) 0.5401(9) 0.3399(3) 0.079(2) Uani 1 1 d . U . . .
H24 H 0.713403 0.599205 0.325452 0.095 Uiso 1 1 calc R U . . .
O18 O 0.5368(7) 0.5928(9) 0.2386(5) 0.130(3) Uani 1 1 d . U . . .
C7 C 0.1619(9) 0.6111(10) 0.3177(4) 0.084(2) Uani 1 1 d . U . . .
H7 H 0.179312 0.675912 0.307981 0.101 Uiso 1 1 calc R U . . .
O19 O 0.5598(12) 0.9960(8) 0.3795(4) 0.138(4) Uani 1 1 d . U . . .
C14 C 0.3443(9) 0.3529(9) 0.3066(4) 0.083(2) Uani 1 1 d . U . . .
H14 H 0.313647 0.383212 0.279239 0.100 Uiso 1 1 calc R U . . .
C19 C 0.7044(7) 0.2688(9) 0.3395(3) 0.075(2) Uani 1 1 d . U . . .
H19 H 0.674943 0.215902 0.356181 0.090 Uiso 1 1 calc R U . . .
C15 C 0.3114(9) 0.2649(9) 0.3242(5) 0.088(3) Uani 1 1 d . U . . .
H15 H 0.255891 0.234752 0.309578 0.106 Uiso 1 1 calc R U . . .
C22 C 0.7868(9) 0.4191(10) 0.2892(4) 0.092(3) Uani 1 1 d . U . . .
H22 H 0.815157 0.472128 0.272083 0.110 Uiso 1 1 calc R U . . .
C20 C 0.7684(9) 0.2492(11) 0.3034(4) 0.090(3) Uani 1 1 d . U . . .
H20 H 0.784033 0.182567 0.296092 0.108 Uiso 1 1 calc R U . . .
C16 C 0.3580(8) 0.2199(9) 0.3628(4) 0.084(2) Uani 1 1 d . U . . .
H16 H 0.336956 0.157515 0.374163 0.101 Uiso 1 1 calc R U . . .
C9 C 0.0723(9) 0.4667(10) 0.3030(4) 0.093(3) Uani 1 1 d . U . . .
H9 H 0.027298 0.429845 0.283616 0.112 Uiso 1 1 calc R U . . .
C5 C 0.1997(12) 0.8322(9) 0.3990(5) 0.099(3) Uani 1 1 d . U . . .
C8 C 0.0960(9) 0.5587(11) 0.2887(4) 0.092(3) Uani 1 1 d . U . . .
H8 H 0.068610 0.586751 0.259917 0.111 Uiso 1 1 calc R U . . .
O26 O 0.2428(11) 0.2116(12) 0.4803(5) 0.161(5) Uani 1 1 d . U . . .
C1 C 0.3145(12) 0.8367(9) 0.3413(5) 0.098(3) Uani 1 1 d . U . . .
H1 H 0.366076 0.804175 0.325926 0.118 Uiso 1 1 calc R U . . .
C2 C 0.2907(13) 0.9283(11) 0.3248(6) 0.112(3) Uani 1 1 d . U . . .
H2 H 0.324407 0.959379 0.299471 0.134 Uiso 1 1 calc R U . . .
C21 C 0.8085(10) 0.3218(11) 0.2787(4) 0.096(3) Uani 1 1 d . U . . .
H21 H 0.852066 0.306919 0.253823 0.116 Uiso 1 1 calc R U . . .
C3 C 0.2164(13) 0.9723(11) 0.3465(6) 0.119(3) Uani 1 1 d . U . . .
H3 H 0.195617 1.035409 0.335257 0.143 Uiso 1 1 calc R U . . .
C6 C 0.1561(10) 0.7774(10) 0.4381(4) 0.097(3) Uani 1 1 d . U . . .
H6C H 0.141832 0.823248 0.464970 0.117 Uiso 1 1 calc R U . . .
H6D H 0.094465 0.747881 0.426289 0.117 Uiso 1 1 calc R U . . .
C4 C 0.1691(12) 0.9290(11) 0.3846(6) 0.113(3) Uani 1 1 d . U . . .
H4 H 0.118550 0.962175 0.400452 0.135 Uiso 1 1 calc R U . . .
C35 C 0.3103(18) 0.9353(19) 0.5117(8) 0.078(4) Uani 0.5 1 d D U P A 1
H35 H 0.326232 1.002347 0.505430 0.094 Uiso 0.5 1 calc R U P A 1
O23 O 0.1409(15) 0.2036(16) 0.4178(6) 0.199(6) Uani 1 1 d . U . . .
C34 C 0.2412(9) 0.9161(10) 0.5427(5) 0.076(3) Uani 0.5 1 d G U P A 1
C33 C 0.1862(10) 0.9849(8) 0.5671(5) 0.083(3) Uani 0.5 1 d G U P A 1
H33 H 0.199874 1.053430 0.564315 0.100 Uiso 0.5 1 calc R U P A 1
C32 C 0.1111(10) 0.9534(10) 0.5956(6) 0.092(3) Uani 0.5 1 d G U P A 1
H32 H 0.073451 1.000405 0.612243 0.110 Uiso 0.5 1 calc R U P A 1
C28 C 0.0910(10) 0.8531(11) 0.5996(6) 0.098(3) Uani 0.5 1 d G U P A 1
H28 H 0.039660 0.831573 0.619098 0.117 Uiso 0.5 1 calc R U P A 1
C30 C 0.1460(10) 0.7843(8) 0.5752(5) 0.088(2) Uani 0.5 1 d G U P A 1
H30 H 0.132293 0.715765 0.578025 0.106 Uiso 0.5 1 calc R U P A 1
N2 N 0.2211(9) 0.8158(9) 0.5468(4) 0.072(3) Uani 0.5 1 d G U P A 1
O24 O 0.1214(13) 0.0987(12) 0.4731(7) 0.192(6) Uani 1 1 d . U . . .
O21 O 0.6776(9) 1.0245(10) 0.3265(5) 0.143(4) Uani 1 1 d . U . . .
O25 O 0.0999(17) 0.2743(14) 0.4920(8) 0.243(7) Uani 1 1 d D U . . .
C25 C 0.1732(11) 0.6718(9) 0.5622(6) 0.092(3) Uani 0.5 1 d DG U P A 2
N1 N 0.2197(9) 0.7589(11) 0.5499(5) 0.086(3) Uani 0.5 1 d G U P A 2
C29 C 0.1841(12) 0.8494(9) 0.5652(6) 0.090(2) Uani 0.5 1 d G U P A 2
H29 H 0.215856 0.908879 0.556764 0.108 Uiso 0.5 1 calc R U P A 2
C31 C 0.1019(12) 0.8528(10) 0.5928(7) 0.098(3) Uani 0.5 1 d G U P A 2
H31 H 0.077489 0.914603 0.603192 0.118 Uiso 0.5 1 calc R U P A 2
C27 C 0.0553(10) 0.7657(13) 0.6051(6) 0.101(3) Uani 0.5 1 d G U P A 2
H27 H -0.000829 0.768013 0.623936 0.122 Uiso 0.5 1 calc R U P A 2
C26 C 0.0910(12) 0.6752(10) 0.5898(6) 0.100(4) Uani 0.5 1 d G U P A 2
H26 H 0.059217 0.615697 0.598250 0.120 Uiso 0.5 1 calc R U P A 2
C36 C 0.357(2) 0.957(2) 0.5029(11) 0.099(6) Uani 0.5 1 d D U P A 2
H36A H 0.293864 0.984600 0.493386 0.148 Uiso 0.5 1 calc R U P A 2
H36B H 0.408015 0.995827 0.488234 0.148 Uiso 0.5 1 calc R U P A 2
H36C H 0.365180 0.958925 0.538307 0.148 Uiso 0.5 1 calc R U P A 2
O4 O 0.298(3) 0.589(5) 0.5346(16) 0.057(4) Uani 0.5 1 d . U P A 2
C65 C 0.2137(13) 0.5722(11) 0.5446(6) 0.070(3) Uani 0.5 1 d D U P A 2
H65 H 0.180597 0.510862 0.541994 0.083 Uiso 0.5 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
Gd1 O9 2.327(6) . ?
Gd1 O8 2.352(7) . ?
Gd1 O1 2.358(6) 3_666 ?
Gd1 O6 2.384(7) . ?
Gd1 O7 2.414(6) . ?
Gd1 O13 2.450(7) . ?
Gd1 O14 2.452(6) . ?
Gd1 O3 2.524(6) . ?
Gd1 Fe4 3.4093(16) . ?
Gd1 Fe1 3.4316(14) . ?
Gd1 Fe2 3.5094(13) . ?
Fe2 O1 1.943(6) . ?
Fe2 O3 1.960(6) . ?
Fe2 O5 1.966(6) . ?
Fe2 O3 2.046(6) 3_666 ?
Fe2 O7 2.052(6) . ?
Fe2 O2 2.17(5) . ?
Fe2 O4 2.24(5) . ?
Fe2 Fe2 2.936(2) 3_666 ?
Fe1 O2 1.95(4) 3_666 ?
Fe1 O3 1.913(5) . ?
Fe1 O9 1.956(6) . ?
Fe1 O10 1.982(6) . ?
Fe1 N5 2.103(8) . ?
Fe1 N6 2.167(7) . ?
Fe1 O4 2.19(4) 3_666 ?
Fe4 O8 1.937(7) . ?
Fe4 O5 1.989(6) . ?
Fe4 O7 1.995(6) . ?
Fe4 O11 2.011(7) . ?
Fe4 N3 2.150(9) . ?
Fe4 N4 2.162(8) . ?
Fe3 O12 1.892(8) . ?
Fe3 O7 1.938(5) . ?
Fe3 N1 1.973(10) . ?
Fe3 O10 2.016(6) 3_666 ?
Fe3 O11 2.069(7) . ?
Fe3 O4 2.09(6) . ?
Fe3 O2 2.16(6) . ?
Fe3 N2 2.198(9) . ?
Cl3 O18 1.377(11) . ?
Cl3 O17 1.383(9) . ?
Cl3 O15 1.423(7) . ?
Cl3 O16 1.451(10) . ?
Cl2 O22 1.376(8) . ?
Cl2 O19 1.396(11) . ?
Cl2 O20 1.425(9) . ?
Cl2 O21 1.472(14) . ?
Cl1 O24 1.341(16) . ?
Cl1 O25 1.397(9) . ?
Cl1 O26 1.406(14) . ?
Cl1 O23 1.430(17) . ?
O5 C12 1.403(12) . ?
O10 C18 1.395(12) . ?
O9 C24 1.383(10) . ?
O11 C6 1.434(13) . ?
O12 C36 1.41(3) . ?
O12 C35 1.45(2) . ?
N6 C23 1.334(14) . ?
N6 C19 1.348(14) . ?
N5 C13 1.351(13) . ?
N5 C17 1.351(13) . ?
N4 C11 1.328(14) . ?
N4 C7 1.340(13) . ?
N3 C1 1.329(19) . ?
N3 C5 1.338(19) . ?
C17 C16 1.394(15) . ?
C17 C18 1.504(14) . ?
C12 C11 1.504(15) . ?
C23 C22 1.393(13) . ?
C23 C24 1.519(16) . ?
C10 C9 1.375(17) . ?
C10 C11 1.422(15) . ?
C13 C14 1.396(15) . ?
C7 C8 1.390(17) . ?
C14 C15 1.369(17) . ?
C19 C20 1.380(13) . ?
C15 C16 1.370(17) . ?
C22 C21 1.383(18) . ?
C20 C21 1.327(19) . ?
C9 C8 1.348(19) . ?
C5 C4 1.429(18) . ?
C5 C6 1.46(2) . ?
C1 C2 1.357(18) . ?
C2 C3 1.35(2) . ?
C3 C4 1.39(2) . ?
C35 C34 1.33(3) . ?
C34 C33 1.3900 . ?
C34 N2 1.3900 . ?
C33 C32 1.3900 . ?
C32 C28 1.3900 . ?
C28 C30 1.3900 . ?
C30 N2 1.3900 . ?
C25 N1 1.3900 . ?
C25 C26 1.3900 . ?
C25 C65 1.544(10) . ?
N1 C29 1.3900 . ?
C29 C31 1.3900 . ?
C31 C27 1.3900 . ?
C27 C26 1.3900 . ?
O4 C65 1.23(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Gd1 O8 84.4(2) . . ?
O9 Gd1 O1 96.4(2) . 3_666 ?
O8 Gd1 O1 148.2(2) . 3_666 ?
O9 Gd1 O6 153.2(2) . . ?
O8 Gd1 O6 94.6(3) . . ?
O1 Gd1 O6 98.3(2) 3_666 . ?
O9 Gd1 O7 127.5(2) . . ?
O8 Gd1 O7 68.1(2) . . ?
O1 Gd1 O7 87.0(2) 3_666 . ?
O6 Gd1 O7 75.8(2) . . ?
O9 Gd1 O13 83.9(3) . . ?
O8 Gd1 O13 139.5(2) . . ?
O1 Gd1 O13 71.7(2) 3_666 . ?
O6 Gd1 O13 79.6(3) . . ?
O7 Gd1 O13 144.6(2) . . ?
O9 Gd1 O14 77.0(2) . . ?
O8 Gd1 O14 72.8(2) . . ?
O1 Gd1 O14 138.5(2) 3_666 . ?
O6 Gd1 O14 77.1(3) . . ?
O7 Gd1 O14 129.7(2) . . ?
O13 Gd1 O14 66.8(2) . . ?
O9 Gd1 O3 66.43(19) . . ?
O8 Gd1 O3 85.9(2) . . ?
O1 Gd1 O3 65.8(2) 3_666 . ?
O6 Gd1 O3 140.4(2) . . ?
O7 Gd1 O3 67.70(18) . . ?
O13 Gd1 O3 123.6(2) . . ?
O14 Gd1 O3 139.2(2) . . ?
O9 Gd1 Fe4 109.75(16) . . ?
O8 Gd1 Fe4 33.31(16) . . ?
O1 Gd1 Fe4 120.84(15) 3_666 . ?
O6 Gd1 Fe4 81.5(2) . . ?
O7 Gd1 Fe4 35.07(14) . . ?
O13 Gd1 Fe4 158.7(2) . . ?
O14 Gd1 Fe4 99.52(18) . . ?
O3 Gd1 Fe4 77.50(14) . . ?
O9 Gd1 Fe1 33.18(15) . . ?
O8 Gd1 Fe1 84.44(18) . . ?
O1 Gd1 Fe1 79.53(16) 3_666 . ?
O6 Gd1 Fe1 173.5(2) . . ?
O7 Gd1 Fe1 98.00(13) . . ?
O13 Gd1 Fe1 105.3(2) . . ?
O14 Gd1 Fe1 108.60(18) . . ?
O3 Gd1 Fe1 33.24(12) . . ?
Fe4 Gd1 Fe1 94.38(3) . . ?
O9 Gd1 Fe2 97.00(15) . . ?
O8 Gd1 Fe2 75.92(16) . . ?
O1 Gd1 Fe2 72.42(15) 3_666 . ?
O6 Gd1 Fe2 108.8(2) . . ?
O7 Gd1 Fe2 34.67(13) . . ?
O13 Gd1 Fe2 144.02(18) . . ?
O14 Gd1 Fe2 148.55(17) . . ?
O3 Gd1 Fe2 33.07(13) . . ?
Fe4 Gd1 Fe2 52.92(3) . . ?
Fe1 Gd1 Fe2 64.75(3) . . ?
O1 Fe2 O3 100.5(3) . . ?
O1 Fe2 O5 93.0(3) . . ?
O3 Fe2 O5 103.5(2) . . ?
O1 Fe2 O3 83.4(2) . 3_666 ?
O3 Fe2 O3 85.8(2) . 3_666 ?
O5 Fe2 O3 170.6(2) . 3_666 ?
O1 Fe2 O7 170.1(3) . . ?
O3 Fe2 O7 86.6(2) . . ?
O5 Fe2 O7 78.6(3) . . ?
O3 Fe2 O7 104.1(2) 3_666 . ?
O1 Fe2 O2 98.2(17) . . ?
O3 Fe2 O2 150.7(14) . . ?
O5 Fe2 O2 97.8(10) . . ?
O3 Fe2 O2 74.2(10) 3_666 . ?
O7 Fe2 O2 78.1(16) . . ?
O1 Fe2 O4 99.1(16) . . ?
O3 Fe2 O4 154.6(15) . . ?
O5 Fe2 O4 91.4(9) . . ?
O3 Fe2 O4 80.6(9) 3_666 . ?
O7 Fe2 O4 76.2(15) . . ?
O1 Fe2 Fe2 92.42(19) . 3_666 ?
O3 Fe2 Fe2 44.02(17) . 3_666 ?
O5 Fe2 Fe2 147.48(19) . 3_666 ?
O3 Fe2 Fe2 41.74(15) 3_666 3_666 ?
O7 Fe2 Fe2 97.48(19) . 3_666 ?
O2 Fe2 Fe2 113.1(10) . 3_666 ?
O1 Fe2 Gd1 144.95(19) . . ?
O3 Fe2 Gd1 44.63(17) . . ?
O5 Fe2 Gd1 92.66(18) . . ?
O3 Fe2 Gd1 95.27(16) 3_666 . ?
O7 Fe2 Gd1 42.03(16) . . ?
O2 Fe2 Gd1 115.2(17) . . ?
O4 Fe2 Gd1 115.3(16) . . ?
Fe2 Fe2 Gd1 65.73(4) 3_666 . ?
O1 Fe2 Gd1 38.87(17) . 3_666 ?
O3 Fe2 Gd1 96.28(17) . 3_666 ?
O5 Fe2 Gd1 130.92(19) . 3_666 ?
O3 Fe2 Gd1 44.62(16) 3_666 3_666 ?
O7 Fe2 Gd1 147.85(16) . 3_666 ?
O2 Fe2 Gd1 84.4(14) . 3_666 ?
Fe2 Fe2 Gd1 64.98(4) 3_666 3_666 ?
Gd1 Fe2 Gd1 130.71(4) . 3_666 ?
O2 Fe1 O3 82.4(15) 3_666 . ?
O2 Fe1 O9 97.9(18) 3_666 . ?
O3 Fe1 O9 87.0(2) . . ?
O2 Fe1 O10 77.7(19) 3_666 . ?
O3 Fe1 O10 101.8(2) . . ?
O9 Fe1 O10 169.5(3) . . ?
O2 Fe1 N5 154.9(18) 3_666 . ?
O3 Fe1 N5 96.8(3) . . ?
O9 Fe1 N5 107.1(3) . . ?
O10 Fe1 N5 78.0(3) . . ?
O2 Fe1 N6 97.6(14) 3_666 . ?
O3 Fe1 N6 164.2(3) . . ?
O9 Fe1 N6 77.3(3) . . ?
O10 Fe1 N6 93.7(3) . . ?
N5 Fe1 N6 89.9(3) . . ?
O2 Fe1 O4 2(3) 3_666 3_666 ?
O3 Fe1 O4 84.9(14) . 3_666 ?
O9 Fe1 O4 98.4(16) . 3_666 ?
O10 Fe1 O4 76.8(16) . 3_666 ?
N5 Fe1 O4 154.5(16) . 3_666 ?
N6 Fe1 O4 95.3(14) . 3_666 ?
O2 Fe1 Gd1 90.5(18) 3_666 . ?
O3 Fe1 Gd1 46.32(17) . . ?
O9 Fe1 Gd1 40.63(17) . . ?
O10 Fe1 Gd1 147.60(16) . . ?
N5 Fe1 Gd1 107.1(2) . . ?
N6 Fe1 Gd1 117.9(2) . . ?
O4 Fe1 Gd1 92.4(16) 3_666 . ?
O8 Fe4 O5 101.7(3) . . ?
O8 Fe4 O7 85.5(3) . . ?
O5 Fe4 O7 79.4(2) . . ?
O8 Fe4 O11 158.3(3) . . ?
O5 Fe4 O11 93.0(3) . . ?
O7 Fe4 O11 81.6(2) . . ?
O8 Fe4 N3 91.5(4) . . ?
O5 Fe4 N3 163.3(4) . . ?
O7 Fe4 N3 112.1(3) . . ?
O11 Fe4 N3 77.4(4) . . ?
O8 Fe4 N4 99.7(3) . . ?
O5 Fe4 N4 76.6(3) . . ?
O7 Fe4 N4 156.0(3) . . ?
O11 Fe4 N4 99.2(3) . . ?
N3 Fe4 N4 91.3(3) . . ?
O8 Fe4 Gd1 41.81(19) . . ?
O5 Fe4 Gd1 95.24(18) . . ?
O7 Fe4 Gd1 44.06(16) . . ?
O11 Fe4 Gd1 121.7(2) . . ?
N3 Fe4 Gd1 101.4(3) . . ?
N4 Fe4 Gd1 138.9(2) . . ?
O12 Fe3 O7 98.7(3) . . ?
O12 Fe3 N1 101.4(5) . . ?
O7 Fe3 N1 157.0(5) . . ?
O12 Fe3 O10 96.4(3) . 3_666 ?
O7 Fe3 O10 97.0(3) . 3_666 ?
O12 Fe3 O11 99.0(4) . . ?
O7 Fe3 O11 81.5(3) . . ?
N1 Fe3 O11 84.4(5) . . ?
O10 Fe3 O11 164.6(3) 3_666 . ?
O12 Fe3 O4 174.9(11) . . ?
O7 Fe3 O4 82.2(15) . . ?
N1 Fe3 O4 78.7(15) . . ?
O10 Fe3 O4 78.5(10) 3_666 . ?
O11 Fe3 O4 86.1(11) . . ?
O12 Fe3 O2 168.4(11) . . ?
O7 Fe3 O2 80.8(13) . . ?
O10 Fe3 O2 72.3(11) 3_666 . ?
O11 Fe3 O2 92.4(12) . . ?
O12 Fe3 N2 80.9(4) . . ?
O7 Fe3 N2 168.9(4) . . ?
O10 Fe3 N2 94.1(4) 3_666 . ?
O11 Fe3 N2 87.6(4) . . ?
O2 Fe3 N2 101.9(13) . . ?
O18 Cl3 O17 115.8(7) . . ?
O18 Cl3 O15 111.2(6) . . ?
O17 Cl3 O15 109.8(5) . . ?
O18 Cl3 O16 105.1(7) . . ?
O17 Cl3 O16 107.4(6) . . ?
O15 Cl3 O16 107.0(5) . . ?
O22 Cl2 O19 113.9(7) . . ?
O22 Cl2 O20 112.5(5) . . ?
O19 Cl2 O20 112.8(7) . . ?
O22 Cl2 O21 105.3(7) . . ?
O19 Cl2 O21 103.9(9) . . ?
O20 Cl2 O21 107.4(7) . . ?
O24 Cl1 O25 127.1(15) . . ?
O24 Cl1 O26 111.8(11) . . ?
O25 Cl1 O26 102.6(13) . . ?
O24 Cl1 O23 99.0(12) . . ?
O25 Cl1 O23 112.2(15) . . ?
O26 Cl1 O23 101.7(10) . . ?
C12 O5 Fe2 135.6(6) . . ?
C12 O5 Fe4 121.3(6) . . ?
Fe2 O5 Fe4 102.5(3) . . ?
Fe3 O7 Fe4 100.0(3) . . ?
Fe3 O7 Fe2 106.1(2) . . ?
Fe4 O7 Fe2 99.3(3) . . ?
Fe3 O7 Gd1 140.3(3) . . ?
Fe4 O7 Gd1 100.9(2) . . ?
Fe2 O7 Gd1 103.3(2) . . ?
Fe2 O1 Gd1 110.0(3) . 3_666 ?
C18 O10 Fe1 119.3(6) . . ?
C18 O10 Fe3 129.3(6) . 3_666 ?
Fe1 O10 Fe3 107.0(3) . 3_666 ?
Fe1 O2 Fe2 98.7(17) 3_666 . ?
Fe1 O2 Fe3 103(3) 3_666 . ?
Fe2 O2 Fe3 95(2) . . ?
Fe1 O3 Fe2 147.4(3) . . ?
Fe1 O3 Fe2 104.2(3) . 3_666 ?
Fe2 O3 Fe2 94.2(2) . 3_666 ?
Fe1 O3 Gd1 100.4(2) . . ?
Fe2 O3 Gd1 102.3(2) . . ?
Fe2 O3 Gd1 100.7(2) 3_666 . ?
C24 O9 Fe1 122.3(6) . . ?
C24 O9 Gd1 131.0(6) . . ?
Fe1 O9 Gd1 106.2(2) . . ?
Fe4 O8 Gd1 104.9(3) . . ?
C6 O11 Fe4 115.0(7) . . ?
C6 O11 Fe3 121.3(7) . . ?
Fe4 O11 Fe3 95.2(3) . . ?
C36 O12 Fe3 139.5(14) . . ?
C35 O12 Fe3 112.8(12) . . ?
C23 N6 C19 119.2(8) . . ?
C23 N6 Fe1 114.1(7) . . ?
C19 N6 Fe1 126.7(7) . . ?
C13 N5 C17 118.2(9) . . ?
C13 N5 Fe1 126.8(7) . . ?
C17 N5 Fe1 114.9(6) . . ?
C11 N4 C7 117.8(9) . . ?
C11 N4 Fe4 114.6(6) . . ?
C7 N4 Fe4 127.5(8) . . ?
C1 N3 C5 117.9(12) . . ?
C1 N3 Fe4 128.7(10) . . ?
C5 N3 Fe4 113.3(9) . . ?
N5 C17 C16 121.9(10) . . ?
N5 C17 C18 115.1(9) . . ?
C16 C17 C18 122.9(10) . . ?
O5 C12 C11 109.3(8) . . ?
N6 C23 C22 122.0(11) . . ?
N6 C23 C24 115.6(8) . . ?
C22 C23 C24 122.3(10) . . ?
C9 C10 C11 115.9(12) . . ?
N4 C11 C10 123.1(10) . . ?
N4 C11 C12 116.7(9) . . ?
C10 C11 C12 120.2(10) . . ?
O10 C18 C17 110.4(8) . . ?
N5 C13 C14 122.2(10) . . ?
O9 C24 C23 110.4(9) . . ?
N4 C7 C8 123.2(12) . . ?
C15 C14 C13 118.4(11) . . ?
N6 C19 C20 120.0(11) . . ?
C14 C15 C16 120.4(11) . . ?
C21 C22 C23 117.5(11) . . ?
C21 C20 C19 121.1(12) . . ?
C15 C16 C17 118.7(11) . . ?
C8 C9 C10 122.3(11) . . ?
N3 C5 C4 120.3(16) . . ?
N3 C5 C6 116.6(11) . . ?
C4 C5 C6 123.0(15) . . ?
C9 C8 C7 117.7(11) . . ?
N3 C1 C2 126.4(17) . . ?
C3 C2 C1 115.8(17) . . ?
C20 C21 C22 120.0(10) . . ?
C2 C3 C4 122.5(15) . . ?
O11 C6 C5 110.8(12) . . ?
C3 C4 C5 117.0(16) . . ?
C34 C35 O12 123(2) . . ?
C35 C34 C33 126.7(14) . . ?
C35 C34 N2 113.1(14) . . ?
C33 C34 N2 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C32 C28 120.0 . . ?
C30 C28 C32 120.0 . . ?
N2 C30 C28 120.0 . . ?
C30 N2 C34 120.0 . . ?
C30 N2 Fe3 130.1(7) . . ?
C34 N2 Fe3 109.8(7) . . ?
N1 C25 C26 120.0 . . ?
N1 C25 C65 119.1(12) . . ?
C26 C25 C65 120.9(12) . . ?
C29 N1 C25 120.0 . . ?
C29 N1 Fe3 129.9(8) . . ?
C25 N1 Fe3 110.0(8) . . ?
N1 C29 C31 120.0 . . ?
C27 C31 C29 120.0 . . ?
C26 C27 C31 120.0 . . ?
C27 C26 C25 120.0 . . ?
C65 O4 Fe3 117(3) . . ?
Fe3 O4 Fe1 97(2) . 3_666 ?
C65 O4 Fe2 131(4) . . ?
Fe3 O4 Fe2 95(2) . . ?
Fe1 O4 Fe2 89.8(15) 3_666 . ?
O4 C65 C25 105(3) . . ?

_refine_diff_density_max         2.231
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.157



# start Validation Reply Form

_vrf_PLAT420_Gd2Fe8              
;
PROBLEM:  D-H Bond Without Acceptor O6--H6A
PROBLEM:  D-H Bond Without Acceptor O13--H13A
RESPONSE: This is caused by the program SQUEEZE, because receptors 
are disordered solvents. 
;
_vrf_PLAT973_Gd2Fe8              
;
PROBLEM:  Check Calcd Positive Resid. Density on  Gd1  1.64 eA-3  
RESPONSE:  It is common for residual density to remain near 
heavy atoms, due to fourier termination ripples.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_Dy2Fe8
_database_code_depnum_ccdc_archive 'CCDC 2195975'
loop_
_audit_author_name
_audit_author_address
'manting chen'
;xiamen university
China
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2022-07-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H80 Dy2 Fe8 N10 O26, 6(Cl O4)'
_chemical_formula_sum            'C61 H80 Cl6 Dy2 Fe8 N10 O50'
_chemical_formula_weight         2737.85
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     2205181116
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6830(4)
_cell_length_b                   13.4980(3)
_cell_length_c                   27.6595(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.624(2)
_cell_angle_gamma                90
_cell_volume                     5106.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11956
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.0550
_cell_measurement_theta_min      3.5840
_shelx_estimated_absorpt_T_max   0.255
_shelx_estimated_absorpt_T_min   0.071
_exptl_absorpt_coefficient_mu    18.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2716
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            31379
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.574
_diffrn_reflns_theta_min         3.197
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     79.00 106.00   0.50    1.08    --   92.20 125.00-180.00   54
  2  ω    117.00 164.00   0.50    1.08    --   92.20 125.00-180.00   94
  3  ω    138.00 164.00   0.50    1.08    --   92.20  57.00 -26.00   52
  4  ω     92.00 160.00   0.50    1.08    --   92.20  57.00 -90.00  136
  5  ω    -57.00 -22.00   0.50    0.27    --   -1.25 -57.00-168.00   70
  6  ω   -167.00 -97.00   0.50    1.08    --  -94.70 -57.00-168.00  140
  7  ω   -117.00 -91.00   0.50    1.08    --  -94.70 -38.00  60.00   52
  8  ω   -166.00-123.00   0.50    1.08    --  -94.70 -38.00  60.00   86
  9  ω   -162.00-137.00   0.50    1.08    --  -94.70 -19.00  60.00   50
 10  ω   -120.00 -84.00   0.50    1.08    --  -94.70 -19.00  60.00   72
 11  ω   -141.00 -87.00   0.50    1.08    --  -94.70 -99.00 -60.00  108
 12  ω   -124.00 -99.00   0.50    1.08    --  -94.70 -99.00 -30.00   50
 13  ω    -17.00  23.00   0.50    0.27    --   -1.25 -99.00-120.00   80
 14  ω      0.00  30.00   0.50    0.27    --   -1.25 -99.00  90.00   60
 15  ω    -15.00  70.00   0.50    0.27    --   -1.25  57.00 -26.00  170
 16  ω    -60.00 -22.00   0.50    1.08    --  -94.70  57.00  30.00   76
 17  ω    -63.00 -24.00   0.50    1.08    --  -94.70  57.00 -26.00   78
 18  ω    -60.00 -33.00   0.50    1.08    --  -94.70  57.00 -60.00   54
 19  ω     21.00  68.00   0.50    1.08    --   92.20 -57.00-168.00   94
 20  ω     24.00  50.00   0.50    1.08    --   92.20 -57.00-120.00   52
 21  ω     20.00  55.00   0.50    1.08    --   92.20 -57.00   0.00   70
 22  ω     20.00  67.00   0.50    1.08    --   92.20 -57.00 150.00   94
 23  ω     21.00  68.00   0.50    1.08    --   92.20 -57.00  90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1119132000
_diffrn_orient_matrix_UB_12      -0.0103266000
_diffrn_orient_matrix_UB_13      -0.0050734000
_diffrn_orient_matrix_UB_21      0.0119929000
_diffrn_orient_matrix_UB_22      -0.0769714000
_diffrn_orient_matrix_UB_23      -0.0404957000
_diffrn_orient_matrix_UB_31      0.0024919000
_diffrn_orient_matrix_UB_32      -0.0837576000
_diffrn_orient_matrix_UB_33      0.0379092000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6806
_reflns_number_total             9593
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.287
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         9593
_refine_ls_number_restraints     347
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.031
_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)+(0.1489P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H37 of O37, H38 of O38, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H14A of O14A, All O(H,H) groups
2. Restrained distances
 H10A-H22A
 2.22 with sigma of 0.01
 Cl2-O5 \\sim Cl3-O13
 with sigma of 0.02
 Cl2-O11 \\sim Cl3-O27
 with sigma of 0.02
 Cl2-O23 \\sim Cl3-O7
 with sigma of 0.02
 Cl2-O3 \\sim Cl3-O25
 with sigma of 0.02
 O5-O11 \\sim O13-O27
 with sigma of 0.04
 O5-O23 \\sim O13-O7
 with sigma of 0.04
 O5-O3 \\sim O13-O25
 with sigma of 0.04
 O11-O23 \\sim O27-O7
 with sigma of 0.04
 O11-O3 \\sim O27-O25
 with sigma of 0.04
 O23-O3 \\sim O7-O25
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O28 \\sim C24 \\sim C26 \\sim C28 \\sim C29 \\sim O14B \\sim N2 \\sim C20 \\sim
C22 \\sim C15 \\sim N5 \\sim C35 \\sim C31 \\sim C17 \\sim C33 \\sim C2: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl3 \\sim O13 \\sim O7 \\sim O25 \\sim O27 \\sim O3 \\sim Cl2 \\sim O5 \\sim
O11 \\sim O23: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Others
 Sof(O25)=Sof(Cl3)=Sof(O13)=Sof(O27)=Sof(O7)=1-FVAR(1)
 Sof(Cl2)=Sof(O5)=Sof(O11)=Sof(O23)=Sof(O3)=FVAR(1)
 Fixed Sof: O14B(0.5) N2(0.5) C20(0.5) H20(0.5) C22(0.5) H22(0.5) C24(0.5)
 H24(0.5) C26(0.5) H26(0.5) C28(0.5) C29(0.5) H29C(0.5) H29D(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) N5(0.5) C31(0.5) C2(0.5) H2(0.5) C33(0.5) H33(0.5)
 C17(0.5) H17(0.5) C35(0.5) H35(0.5) O14A(0.5) H14A(0.5) C37(0.5) H37A(0.5)
 H37B(0.5) H37C(0.5)
5.a Rotating group:
 O16(H16A,H16B), O22(H22A,H22B), O29(H29A,H29B)
5.b Ternary CH refined with riding coordinates:
 O14A(H14A)
5.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C6(H6A,H6B), C10(H10A,H10B), C21(H21A,H21B), C29(H29C,H29D),
 C15(H15A,H15B)
5.d Me refined with riding coordinates:
 C37(H37A,H37B,H37C)
5.e Aromatic/amide H refined with riding coordinates:
 O38(H38), O37(H37), C14(H14), C16(H16), C18(H18), C20(H20), C22(H22),
 C24(H24), C26(H26), C30(H30), C32(H32), C34(H34), C36(H36), C9(H9), C19(H19),
 C11(H11), C23(H23), C3(H3), C25(H25), C13(H13), C27(H27), C7(H7), C2(H2),
 C33(H33), C17(H17), C35(H35)
5.f Fitted hexagon refined as free rotating group:
 N2(C20,C22,C24,C26,C28), N5(C31,C2,C33,C17,C35)
;
_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 0.55376(4) 0.34040(3) 0.42047(2) 0.06133(18) Uani 1 1 d . . . . .
Fe1 Fe 0.59078(9) 0.58896(8) 0.40797(3) 0.0577(3) Uani 1 1 d . . . . .
Fe4 Fe 0.39645(8) 0.48985(8) 0.48608(3) 0.0557(3) Uani 1 1 d . . . . .
Fe2 Fe 0.30671(10) 0.35509(8) 0.40694(4) 0.0642(3) Uani 1 1 d . . . . .
Fe3 Fe 0.67307(10) 0.73070(9) 0.49271(4) 0.0670(3) Uani 1 1 d . . . . .
Cl1 Cl 0.45280(16) 0.35800(15) 0.23579(6) 0.0716(5) Uani 1 1 d . . . . .
Cl4 Cl 0.57427(19) -0.01447(15) 0.33117(6) 0.0786(6) Uani 1 1 d . . . . .
Cl2 Cl 0.8519(12) 0.1932(12) 0.5323(5) 0.136(3) Uani 0.656(10) 1 d D U P A 1
O1 O 0.5183(4) 0.5101(3) 0.45206(15) 0.0559(11) Uani 1 1 d . . . . .
O4 O 0.5956(4) 0.6549(3) 0.53814(16) 0.0580(11) Uani 1 1 d . . . . .
O6 O 0.6269(4) 0.4638(4) 0.37719(16) 0.0632(12) Uani 1 1 d . . . . .
O8 O 0.2964(4) 0.4906(4) 0.43381(16) 0.0636(12) Uani 1 1 d . . . . .
O38 O 0.3681(4) 0.6249(4) 0.50596(16) 0.0631(12) Uani 1 1 d . . . . .
H38 H 0.328075 0.670188 0.488082 0.076 Uiso 1 1 calc R U . . .
O12 O 0.5792(4) 0.7232(4) 0.43594(16) 0.0618(12) Uani 1 1 d . . . . .
O14B O 0.694(2) 0.588(2) 0.4627(9) 0.081(6) Uani 0.5 1 d . U P B 2
O16 O 0.5182(5) 0.1725(3) 0.4365(2) 0.0747(15) Uani 1 1 d . . . . .
H16A H 0.536675 0.134257 0.412170 0.112 Uiso 1 1 d R U . . .
H16B H 0.453880 0.163534 0.436901 0.112 Uiso 1 1 d R U . . .
O37 O 0.4217(4) 0.3657(4) 0.36798(17) 0.0691(13) Uani 1 1 d . . . . .
H37 H 0.423398 0.378707 0.334252 0.083 Uiso 1 1 calc R U . . .
O20 O 0.3764(5) 0.4011(5) 0.2616(2) 0.0905(18) Uani 1 1 d . . . . .
O22 O 0.5896(4) 0.2590(4) 0.34479(18) 0.0743(15) Uani 1 1 d . . . . .
H22A H 0.660392 0.264922 0.332864 0.111 Uiso 1 1 d DR U . . .
H22B H 0.555276 0.286968 0.314063 0.111 Uiso 1 1 d R U . . .
O24 O 0.5430(5) 0.0644(4) 0.3015(2) 0.0868(17) Uani 1 1 d . . . . .
O26 O 0.2168(4) 0.2972(5) 0.45646(19) 0.0805(16) Uani 1 1 d . . . . .
O28 O 0.6354(5) 0.8582(4) 0.51346(19) 0.0778(15) Uani 1 1 d . U . . .
N1 N 0.4695(5) 0.6464(4) 0.3683(2) 0.0622(15) Uani 1 1 d . . . . .
N4 N 0.6850(5) 0.6371(5) 0.3516(2) 0.0652(15) Uani 1 1 d . . . . .
O29 O 0.7180(5) 0.2686(4) 0.4209(2) 0.0862(17) Uani 1 1 d . . . . .
H29A H 0.722226 0.214016 0.399910 0.129 Uiso 1 1 d R U . . .
H29B H 0.736359 0.239285 0.450770 0.129 Uiso 1 1 d R U . . .
O15 O 0.5309(6) -0.1059(4) 0.3160(2) 0.095(2) Uani 1 1 d . . . . .
N6 N 0.1995(5) 0.4256(5) 0.3591(2) 0.0695(16) Uani 1 1 d . . . . .
N3 N 0.2728(6) 0.2113(5) 0.3768(2) 0.080(2) Uani 1 1 d . . . . .
C1 C 0.2229(6) 0.5574(6) 0.4172(3) 0.071(2) Uani 1 1 d . . . . .
H1A H 0.252315 0.622958 0.410877 0.086 Uiso 1 1 calc R U . . .
H1B H 0.173435 0.565702 0.442349 0.086 Uiso 1 1 calc R U . . .
O2 O 0.4209(6) 0.3357(6) 0.1889(2) 0.114(3) Uani 1 1 d . . . . .
C4 C 0.7248(6) 0.5629(6) 0.3260(3) 0.0674(19) Uani 1 1 d . . . . .
O17 O 0.4716(7) 0.2617(6) 0.2586(3) 0.131(3) Uani 1 1 d . . . . .
C6 C 0.4921(6) 0.7765(5) 0.4270(3) 0.068(2) Uani 1 1 d . . . . .
H6A H 0.507962 0.846697 0.420372 0.082 Uiso 1 1 calc R U . . .
H6B H 0.451620 0.774362 0.456073 0.082 Uiso 1 1 calc R U . . .
C8 C 0.1752(7) 0.5181(7) 0.3718(3) 0.073(2) Uani 1 1 d . . . . .
O9 O 0.5570(9) 0.0041(5) 0.3797(2) 0.139(4) Uani 1 1 d . . . . .
C10 C 0.6949(6) 0.4602(6) 0.3414(3) 0.069(2) Uani 1 1 d . . . . .
H10A H 0.666968 0.424075 0.313049 0.083 Uiso 1 1 calc DR U . . .
H10B H 0.753351 0.423462 0.353361 0.083 Uiso 1 1 calc R U . . .
O19 O 0.5375(6) 0.4073(8) 0.2427(4) 0.162(4) Uani 1 1 d . . . . .
C12 C 0.4347(6) 0.7341(6) 0.3845(3) 0.0674(19) Uani 1 1 d . . . . .
O5 O 0.7486(13) 0.1986(13) 0.5229(7) 0.130(5) Uani 0.656(10) 1 d D U P A 1
O21 O 0.6777(7) -0.0231(7) 0.3272(4) 0.142(3) Uani 1 1 d . . . . .
C14 C 0.7885(7) 0.5832(7) 0.2888(3) 0.083(2) Uani 1 1 d . . . . .
H14 H 0.817707 0.530600 0.271577 0.100 Uiso 1 1 calc R U . . .
C16 C 0.7685(7) 0.7530(7) 0.3028(3) 0.078(2) Uani 1 1 d . . . . .
H16 H 0.783092 0.819870 0.295190 0.093 Uiso 1 1 calc R U . . .
C18 C 0.7064(6) 0.7317(7) 0.3397(3) 0.072(2) Uani 1 1 d . . . . .
H18 H 0.678105 0.784493 0.357199 0.086 Uiso 1 1 calc R U . . .
N2 N 0.7796(7) 0.8184(7) 0.4535(3) 0.065(2) Uani 0.5 1 d G U P B 1
C20 C 0.8540(9) 0.7877(7) 0.4238(4) 0.087(2) Uani 0.5 1 d G U P B 1
H20 H 0.868332 0.719178 0.420750 0.105 Uiso 0.5 1 calc R U P B 1
C22 C 0.9074(8) 0.8573(9) 0.3986(4) 0.096(3) Uani 0.5 1 d G U P B 1
H22 H 0.958300 0.836277 0.378281 0.115 Uiso 0.5 1 calc R U P B 1
C24 C 0.8864(8) 0.9576(8) 0.4031(4) 0.088(3) Uani 0.5 1 d G U P B 1
H24 H 0.922974 1.005095 0.385837 0.106 Uiso 0.5 1 calc R U P B 1
C26 C 0.8120(8) 0.9883(6) 0.4328(4) 0.077(3) Uani 0.5 1 d G U P B 1
H26 H 0.797680 1.056815 0.435863 0.093 Uiso 0.5 1 calc R U P B 1
C28 C 0.7586(7) 0.9187(7) 0.4580(3) 0.067(3) Uani 0.5 1 d G U P B 1
C30 C 0.1102(7) 0.5754(7) 0.3444(3) 0.084(2) Uani 1 1 d . . . . .
H30 H 0.093728 0.640711 0.354046 0.100 Uiso 1 1 calc R U . . .
C32 C 0.0704(7) 0.5342(8) 0.3027(3) 0.090(3) Uani 1 1 d . . . . .
H32 H 0.025620 0.571921 0.283264 0.108 Uiso 1 1 calc R U . . .
C34 C 0.4254(6) 0.6047(6) 0.3291(3) 0.072(2) Uani 1 1 d . . . . .
H34 H 0.450715 0.544344 0.316969 0.087 Uiso 1 1 calc R U . . .
C36 C 0.8084(7) 0.6788(7) 0.2774(3) 0.084(3) Uani 1 1 d . . . . .
H36 H 0.850491 0.693332 0.251636 0.101 Uiso 1 1 calc R U . . .
C9 C 0.3180(9) 0.1650(7) 0.3414(4) 0.095(3) Uani 1 1 d . . . . .
H9 H 0.371000 0.197289 0.326538 0.114 Uiso 1 1 calc R U . . .
C19 C 0.3109(8) 0.7363(8) 0.3239(4) 0.095(3) Uani 1 1 d . . . . .
H19 H 0.255143 0.766741 0.309010 0.114 Uiso 1 1 calc R U . . .
C5 C 0.2000(9) 0.1656(7) 0.3990(4) 0.093(3) Uani 1 1 d . . . . .
C21 C 0.1507(8) 0.2220(8) 0.4395(3) 0.101(3) Uani 1 1 d . . . . .
H21A H 0.088936 0.252234 0.427269 0.121 Uiso 1 1 calc R U . . .
H21B H 0.135382 0.176192 0.466243 0.121 Uiso 1 1 calc R U . . .
C11 C 0.3569(7) 0.7799(7) 0.3624(3) 0.085(2) Uani 1 1 d . . . . .
H11 H 0.334949 0.842198 0.373885 0.102 Uiso 1 1 calc R U . . .
C23 C 0.1602(6) 0.3889(7) 0.3184(3) 0.075(2) Uani 1 1 d . . . . .
H23 H 0.178126 0.323970 0.308810 0.090 Uiso 1 1 calc R U . . .
C3 C 0.3460(8) 0.6458(7) 0.3062(3) 0.086(3) Uani 1 1 d . . . . .
H3 H 0.315193 0.614376 0.279024 0.103 Uiso 1 1 calc R U . . .
C25 C 0.0935(7) 0.4422(8) 0.2889(3) 0.087(3) Uani 1 1 d . . . . .
H25 H 0.065730 0.413884 0.260239 0.104 Uiso 1 1 calc R U . . .
C13 C 0.2167(12) 0.0248(9) 0.3467(6) 0.131(6) Uani 1 1 d . . . . .
H13 H 0.196935 -0.039097 0.335848 0.157 Uiso 1 1 calc R U . . .
C27 C 0.2906(11) 0.0705(8) 0.3251(5) 0.113(4) Uani 1 1 d . . . . .
H27 H 0.323647 0.039494 0.299449 0.136 Uiso 1 1 calc R U . . .
C7 C 0.1675(9) 0.0693(9) 0.3852(5) 0.116(4) Uani 1 1 d . . . . .
H7 H 0.115703 0.036903 0.400940 0.139 Uiso 1 1 calc R U . . .
C29 C 0.6881(19) 0.944(2) 0.4880(9) 0.074(4) Uani 0.5 1 d . U P B 1
H29C H 0.638411 0.983168 0.469397 0.089 Uiso 0.5 1 calc R U P B 1
H29D H 0.716779 0.988538 0.513138 0.089 Uiso 0.5 1 calc R U P B 1
O11 O 0.8595(11) 0.2041(13) 0.5828(4) 0.142(4) Uani 0.656(10) 1 d D U P A 1
O23 O 0.8925(12) 0.0962(11) 0.5186(6) 0.144(4) Uani 0.656(10) 1 d D U P A 1
O3 O 0.9013(14) 0.2744(14) 0.5080(6) 0.171(4) Uani 0.656(10) 1 d D U P A 1
C15 C 0.7941(14) 0.5629(17) 0.4571(6) 0.089(4) Uani 0.5 1 d . U P B 2
H15A H 0.802959 0.510621 0.432520 0.107 Uiso 0.5 1 calc R U P B 2
H15B H 0.826977 0.543606 0.488021 0.107 Uiso 0.5 1 calc R U P B 2
N5 N 0.7780(8) 0.7615(10) 0.4496(4) 0.094(3) Uani 0.5 1 d G U P B 2
C31 C 0.8294(10) 0.6766(8) 0.4376(5) 0.101(3) Uani 0.5 1 d G U P B 2
C2 C 0.9133(10) 0.6839(10) 0.4107(5) 0.108(3) Uani 0.5 1 d G U P B 2
H2 H 0.948421 0.625862 0.402495 0.129 Uiso 0.5 1 calc R U P B 2
C33 C 0.9457(9) 0.7762(12) 0.3956(5) 0.105(3) Uani 0.5 1 d G U P B 2
H33 H 1.002999 0.781202 0.377144 0.126 Uiso 0.5 1 calc R U P B 2
C17 C 0.8943(11) 0.8611(9) 0.4075(5) 0.099(3) Uani 0.5 1 d G U P B 2
H17 H 0.916426 0.924210 0.397237 0.119 Uiso 0.5 1 calc R U P B 2
C35 C 0.8104(10) 0.8538(9) 0.4345(5) 0.091(2) Uani 0.5 1 d G U P B 2
H35 H 0.775274 0.911878 0.442683 0.109 Uiso 0.5 1 calc R U P B 2
O25 O 0.770(2) 0.228(3) 0.5143(14) 0.140(6) Uani 0.344(10) 1 d D U P A 2
Cl3 Cl 0.870(2) 0.199(2) 0.5280(10) 0.139(4) Uani 0.344(10) 1 d D U P A 2
O13 O 0.923(2) 0.174(2) 0.4852(10) 0.157(6) Uani 0.344(10) 1 d D U P A 2
O27 O 0.871(2) 0.1080(19) 0.5532(11) 0.144(5) Uani 0.344(10) 1 d D U P A 2
O7 O 0.924(2) 0.2789(19) 0.5541(10) 0.151(5) Uani 0.344(10) 1 d D U P A 2
O14A O 0.6979(17) 0.5887(11) 0.4634(7) 0.051(5) Uani 0.5 1 d . . P B 1
H14A H 0.765716 0.564906 0.457494 0.076 Uiso 0.5 1 calc R U P B 1
C37 C 0.645(2) 0.947(2) 0.4981(9) 0.118(13) Uani 0.5 1 d . . P B 2
H37A H 0.613504 0.992518 0.520397 0.177 Uiso 0.5 1 calc R U P B 2
H37B H 0.714278 0.962869 0.496218 0.177 Uiso 0.5 1 calc R U P B 2
H37C H 0.613400 0.952513 0.465930 0.177 Uiso 0.5 1 calc R U P B 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 Fe1 3.4121(11) . ?
Dy1 Fe2 3.3962(14) . ?
Dy1 O1 2.504(4) . ?
Dy1 O4 2.371(5) 3_666 ?
Dy1 O6 2.297(5) . ?
Dy1 O38 2.319(4) 3_666 ?
Dy1 O16 2.363(5) . ?
Dy1 O37 2.312(5) . ?
Dy1 O22 2.426(5) . ?
Dy1 O29 2.447(6) . ?
Fe1 O1 1.917(5) . ?
Fe1 O6 1.962(5) . ?
Fe1 O12 1.979(5) . ?
Fe1 O14B 2.04(3) . ?
Fe1 N1 2.111(6) . ?
Fe1 N4 2.153(6) . ?
Fe1 O14A 2.092(19) . ?
Fe4 Fe4 2.928(2) 3_666 ?
Fe4 O1 1.956(5) . ?
Fe4 O1 2.044(4) 3_666 ?
Fe4 O4 2.069(4) 3_666 ?
Fe4 O8 1.963(5) . ?
Fe4 O38 1.947(5) . ?
Fe4 O14B 2.18(2) 3_666 ?
Fe2 O4 1.999(5) 3_666 ?
Fe2 O8 1.981(5) . ?
Fe2 O37 1.937(6) . ?
Fe2 O26 2.024(6) . ?
Fe2 N6 2.168(6) . ?
Fe2 N3 2.157(7) . ?
Fe3 O4 1.956(5) . ?
Fe3 O12 2.003(5) . ?
Fe3 O14B 2.12(3) . ?
Fe3 O26 2.067(6) 3_666 ?
Fe3 O28 1.890(6) . ?
Fe3 N2 2.188(7) . ?
Fe3 N5 1.938(9) . ?
Fe3 O14A 2.112(16) . ?
Cl1 O20 1.408(6) . ?
Cl1 O2 1.391(7) . ?
Cl1 O17 1.465(8) . ?
Cl1 O19 1.345(8) . ?
Cl4 O24 1.404(6) . ?
Cl4 O15 1.427(7) . ?
Cl4 O9 1.393(7) . ?
Cl4 O21 1.428(10) . ?
Cl2 O5 1.432(19) . ?
Cl2 O11 1.405(18) . ?
Cl2 O23 1.48(2) . ?
Cl2 O3 1.46(2) . ?
O6 C10 1.380(9) . ?
O8 C1 1.417(9) . ?
O38 H38 0.9500 . ?
O12 C6 1.408(9) . ?
O14B C15 1.42(3) . ?
O16 H16A 0.8894 . ?
O16 H16B 0.8886 . ?
O37 H37 0.9500 . ?
O22 H22A 1.0352 . ?
O22 H22B 1.0308 . ?
O26 C21 1.430(11) . ?
O28 C29 1.55(2) . ?
O28 C37 1.27(3) . ?
N1 C12 1.357(10) . ?
N1 C34 1.350(10) . ?
N4 C4 1.349(10) . ?
N4 C18 1.352(10) . ?
O29 H29A 0.9409 . ?
O29 H29B 0.9433 . ?
N6 C8 1.341(11) . ?
N6 C23 1.330(10) . ?
N3 C9 1.329(13) . ?
N3 C5 1.336(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C8 1.496(11) . ?
C4 C10 1.510(11) . ?
C4 C14 1.394(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C12 1.507(11) . ?
C8 C30 1.388(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C11 1.361(12) . ?
C14 H14 0.9500 . ?
C14 C36 1.357(13) . ?
C16 H16 0.9500 . ?
C16 C18 1.377(11) . ?
C16 C36 1.347(12) . ?
C18 H18 0.9500 . ?
N2 C20 1.3900 . ?
N2 C28 1.3900 . ?
C20 H20 0.9500 . ?
C20 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C28 1.3900 . ?
C28 C29 1.33(3) . ?
C30 H30 0.9500 . ?
C30 C32 1.380(13) . ?
C32 H32 0.9500 . ?
C32 C25 1.340(14) . ?
C34 H34 0.9500 . ?
C34 C3 1.360(12) . ?
C36 H36 0.9500 . ?
C9 H9 0.9500 . ?
C9 C27 1.400(14) . ?
C19 H19 0.9500 . ?
C19 C11 1.356(14) . ?
C19 C3 1.406(14) . ?
C5 C21 1.529(16) . ?
C5 C7 1.422(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C23 C25 1.404(12) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C13 H13 0.9500 . ?
C13 C27 1.34(2) . ?
C13 C7 1.41(2) . ?
C27 H27 0.9500 . ?
C7 H7 0.9500 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C31 1.70(2) . ?
N5 C31 1.3900 . ?
N5 C35 1.3900 . ?
C31 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C35 1.3900 . ?
C35 H35 0.9500 . ?
O25 Cl3 1.46(3) . ?
Cl3 O13 1.45(3) . ?
Cl3 O27 1.41(2) . ?
Cl3 O7 1.48(3) . ?
O14A H14A 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe2 Dy1 Fe1 94.68(3) . . ?
O1 Dy1 Fe1 33.56(11) . . ?
O1 Dy1 Fe2 77.46(12) . . ?
O4 Dy1 Fe1 98.91(11) 3_666 . ?
O4 Dy1 Fe2 35.21(11) 3_666 . ?
O4 Dy1 O1 68.21(15) 3_666 . ?
O4 Dy1 O22 128.81(18) 3_666 . ?
O4 Dy1 O29 144.30(18) 3_666 . ?
O6 Dy1 Fe1 33.50(11) . . ?
O6 Dy1 Fe2 110.31(13) . . ?
O6 Dy1 O1 67.06(15) . . ?
O6 Dy1 O4 128.77(16) . 3_666 ?
O6 Dy1 O38 96.57(18) . 3_666 ?
O6 Dy1 O16 152.65(18) . . ?
O6 Dy1 O37 84.81(19) . . ?
O6 Dy1 O22 77.10(17) . . ?
O6 Dy1 O29 82.9(2) . . ?
O38 Dy1 Fe1 79.89(13) 3_666 . ?
O38 Dy1 Fe2 121.16(13) 3_666 . ?
O38 Dy1 O1 66.32(16) 3_666 . ?
O38 Dy1 O4 87.30(17) 3_666 3_666 ?
O38 Dy1 O16 96.98(19) 3_666 . ?
O38 Dy1 O22 138.50(19) 3_666 . ?
O38 Dy1 O29 71.05(19) 3_666 . ?
O16 Dy1 Fe1 173.84(14) . . ?
O16 Dy1 Fe2 82.36(16) . . ?
O16 Dy1 O1 140.29(18) . . ?
O16 Dy1 O4 75.55(18) . 3_666 ?
O16 Dy1 O22 77.00(19) . . ?
O16 Dy1 O29 79.2(2) . . ?
O37 Dy1 Fe1 84.64(13) . . ?
O37 Dy1 Fe2 33.29(14) . . ?
O37 Dy1 O1 85.87(16) . . ?
O37 Dy1 O4 68.29(18) . 3_666 ?
O37 Dy1 O38 148.65(18) . 3_666 ?
O37 Dy1 O16 95.6(2) . . ?
O37 Dy1 O22 72.46(19) . . ?
O37 Dy1 O29 139.76(19) . . ?
O22 Dy1 Fe1 108.87(13) . . ?
O22 Dy1 Fe2 98.99(14) . . ?
O22 Dy1 O1 139.56(16) . . ?
O22 Dy1 O29 67.48(19) . . ?
O29 Dy1 Fe1 104.54(16) . . ?
O29 Dy1 Fe2 159.18(15) . . ?
O29 Dy1 O1 123.21(19) . . ?
O1 Fe1 Dy1 46.23(13) . . ?
O1 Fe1 O6 86.5(2) . . ?
O1 Fe1 O12 102.2(2) . . ?
O1 Fe1 O14B 83.5(7) . . ?
O1 Fe1 N1 97.0(2) . . ?
O1 Fe1 N4 163.8(2) . . ?
O1 Fe1 O14A 84.1(6) . . ?
O6 Fe1 Dy1 40.26(14) . . ?
O6 Fe1 O12 169.3(2) . . ?
O6 Fe1 O14B 98.1(8) . . ?
O6 Fe1 N1 107.1(2) . . ?
O6 Fe1 N4 77.4(2) . . ?
O6 Fe1 O14A 97.9(5) . . ?
O12 Fe1 Dy1 147.92(14) . . ?
O12 Fe1 O14B 77.0(8) . . ?
O12 Fe1 N1 78.2(2) . . ?
O12 Fe1 N4 93.6(2) . . ?
O12 Fe1 O14A 77.1(5) . . ?
O14B Fe1 Dy1 91.3(8) . . ?
O14B Fe1 N1 154.7(8) . . ?
O14B Fe1 N4 97.0(6) . . ?
N1 Fe1 Dy1 107.28(17) . . ?
N1 Fe1 N4 89.5(2) . . ?
N4 Fe1 Dy1 117.64(18) . . ?
O14A Fe1 Dy1 91.5(4) . . ?
O14A Fe1 N1 155.0(5) . . ?
O14A Fe1 N4 96.4(6) . . ?
O1 Fe4 Fe4 41.80(14) 3_666 3_666 ?
O1 Fe4 Fe4 44.11(13) . 3_666 ?
O1 Fe4 O1 85.91(18) . 3_666 ?
O1 Fe4 O4 103.74(18) 3_666 3_666 ?
O1 Fe4 O4 85.56(19) . 3_666 ?
O1 Fe4 O8 103.4(2) . . ?
O1 Fe4 O14B 152.6(8) . 3_666 ?
O1 Fe4 O14B 77.2(8) 3_666 3_666 ?
O4 Fe4 Fe4 96.55(15) 3_666 3_666 ?
O4 Fe4 O14B 77.8(7) 3_666 3_666 ?
O8 Fe4 Fe4 147.45(16) . 3_666 ?
O8 Fe4 O1 170.6(2) . 3_666 ?
O8 Fe4 O4 79.0(2) . 3_666 ?
O8 Fe4 O14B 94.8(8) . 3_666 ?
O38 Fe4 Fe4 92.11(16) . 3_666 ?
O38 Fe4 O1 100.6(2) . . ?
O38 Fe4 O1 82.90(18) . 3_666 ?
O38 Fe4 O4 171.3(2) . 3_666 ?
O38 Fe4 O8 93.6(2) . . ?
O38 Fe4 O14B 98.6(7) . 3_666 ?
O4 Fe2 Dy1 43.14(14) 3_666 . ?
O4 Fe2 O26 82.3(2) 3_666 . ?
O4 Fe2 N6 156.9(2) 3_666 . ?
O4 Fe2 N3 111.4(2) 3_666 . ?
O8 Fe2 Dy1 95.40(16) . . ?
O8 Fe2 O4 80.24(19) . 3_666 ?
O8 Fe2 O26 92.9(2) . . ?
O8 Fe2 N6 76.7(2) . . ?
O8 Fe2 N3 163.5(3) . . ?
O37 Fe2 Dy1 40.91(15) . . ?
O37 Fe2 O4 83.8(2) . 3_666 ?
O37 Fe2 O8 102.0(2) . . ?
O37 Fe2 O26 157.5(3) . . ?
O37 Fe2 N6 100.0(2) . . ?
O37 Fe2 N3 91.2(3) . . ?
O26 Fe2 Dy1 121.70(17) . . ?
O26 Fe2 N6 99.7(2) . . ?
O26 Fe2 N3 77.7(3) . . ?
N6 Fe2 Dy1 138.36(18) . . ?
N3 Fe2 Dy1 101.1(2) . . ?
N3 Fe2 N6 91.4(3) . . ?
O4 Fe3 O12 97.5(2) . . ?
O4 Fe3 O14B 81.9(6) . . ?
O4 Fe3 O26 82.3(2) . 3_666 ?
O4 Fe3 N2 169.1(3) . . ?
O4 Fe3 O14A 82.4(6) . . ?
O12 Fe3 O14B 74.8(8) . . ?
O12 Fe3 O26 164.4(2) . 3_666 ?
O12 Fe3 N2 93.5(3) . . ?
O12 Fe3 O14A 76.1(5) . . ?
O26 Fe3 O14B 89.8(8) 3_666 . ?
O26 Fe3 N2 87.3(3) 3_666 . ?
O26 Fe3 O14A 88.4(6) 3_666 . ?
O28 Fe3 O4 97.1(2) . . ?
O28 Fe3 O12 96.3(2) . . ?
O28 Fe3 O14B 170.8(8) . . ?
O28 Fe3 O26 99.2(3) . 3_666 ?
O28 Fe3 N2 81.3(3) . . ?
O28 Fe3 N5 101.8(5) . . ?
O28 Fe3 O14A 172.2(6) . . ?
N5 Fe3 O4 158.8(4) . . ?
N5 Fe3 O12 89.9(4) . . ?
N5 Fe3 O14B 80.9(7) . . ?
N5 Fe3 O26 85.4(4) . 3_666 ?
O14A Fe3 N2 100.7(7) . . ?
O20 Cl1 O17 105.8(4) . . ?
O2 Cl1 O20 110.1(5) . . ?
O2 Cl1 O17 104.9(5) . . ?
O19 Cl1 O20 111.9(5) . . ?
O19 Cl1 O2 119.1(6) . . ?
O19 Cl1 O17 103.8(7) . . ?
O24 Cl4 O15 111.5(4) . . ?
O24 Cl4 O21 107.6(5) . . ?
O9 Cl4 O24 111.8(4) . . ?
O9 Cl4 O15 111.0(5) . . ?
O9 Cl4 O21 106.5(7) . . ?
O21 Cl4 O15 108.2(5) . . ?
O5 Cl2 O23 112.0(14) . . ?
O5 Cl2 O3 110.2(12) . . ?
O11 Cl2 O5 102.7(15) . . ?
O11 Cl2 O23 109.3(11) . . ?
O11 Cl2 O3 110.9(15) . . ?
O3 Cl2 O23 111.4(17) . . ?
Fe1 O1 Dy1 100.21(18) . . ?
Fe1 O1 Fe4 147.9(3) . . ?
Fe1 O1 Fe4 103.8(2) . 3_666 ?
Fe4 O1 Dy1 100.43(18) 3_666 . ?
Fe4 O1 Dy1 102.50(19) . . ?
Fe4 O1 Fe4 94.10(18) . 3_666 ?
Fe4 O4 Dy1 103.6(2) 3_666 3_666 ?
Fe2 O4 Dy1 101.65(18) 3_666 3_666 ?
Fe2 O4 Fe4 98.18(19) 3_666 3_666 ?
Fe3 O4 Dy1 141.8(2) . 3_666 ?
Fe3 O4 Fe4 104.6(2) . 3_666 ?
Fe3 O4 Fe2 99.2(2) . 3_666 ?
Fe1 O6 Dy1 106.2(2) . . ?
C10 O6 Dy1 131.4(4) . . ?
C10 O6 Fe1 121.7(5) . . ?
Fe4 O8 Fe2 102.5(2) . . ?
C1 O8 Fe4 135.7(4) . . ?
C1 O8 Fe2 121.6(4) . . ?
Dy1 O38 H38 124.9 3_666 . ?
Fe4 O38 Dy1 110.3(2) . 3_666 ?
Fe4 O38 H38 124.9 . . ?
Fe1 O12 Fe3 107.2(2) . . ?
C6 O12 Fe1 118.4(4) . . ?
C6 O12 Fe3 129.3(4) . . ?
Fe1 O14B Fe4 95.1(11) . 3_666 ?
Fe1 O14B Fe3 100.9(12) . . ?
Fe3 O14B Fe4 95.7(9) . 3_666 ?
C15 O14B Fe1 124.6(15) . . ?
C15 O14B Fe3 113.9(18) . . ?
Dy1 O16 H16A 110.5 . . ?
Dy1 O16 H16B 110.0 . . ?
H16A O16 H16B 103.6 . . ?
Dy1 O37 H37 127.1 . . ?
Fe2 O37 Dy1 105.8(2) . . ?
Fe2 O37 H37 127.1 . . ?
Dy1 O22 H22A 117.0 . . ?
Dy1 O22 H22B 116.6 . . ?
H22A O22 H22B 96.8 . . ?
Fe2 O26 Fe3 94.9(3) . 3_666 ?
C21 O26 Fe2 116.3(5) . . ?
C21 O26 Fe3 122.3(6) . 3_666 ?
C29 O28 Fe3 114.3(11) . . ?
C37 O28 Fe3 136.1(16) . . ?
C12 N1 Fe1 115.3(5) . . ?
C34 N1 Fe1 126.3(5) . . ?
C34 N1 C12 118.4(7) . . ?
C4 N4 Fe1 114.5(5) . . ?
C4 N4 C18 118.7(7) . . ?
C18 N4 Fe1 126.8(5) . . ?
Dy1 O29 H29A 112.3 . . ?
Dy1 O29 H29B 113.1 . . ?
H29A O29 H29B 101.1 . . ?
C8 N6 Fe2 114.7(5) . . ?
C23 N6 Fe2 127.1(6) . . ?
C23 N6 C8 118.1(7) . . ?
C9 N3 Fe2 127.5(7) . . ?
C9 N3 C5 119.3(9) . . ?
C5 N3 Fe2 113.2(6) . . ?
O8 C1 H1A 109.8 . . ?
O8 C1 H1B 109.8 . . ?
O8 C1 C8 109.6(7) . . ?
H1A C1 H1B 108.2 . . ?
C8 C1 H1A 109.8 . . ?
C8 C1 H1B 109.8 . . ?
N4 C4 C10 114.7(7) . . ?
N4 C4 C14 120.7(8) . . ?
C14 C4 C10 124.6(8) . . ?
O12 C6 H6A 109.4 . . ?
O12 C6 H6B 109.4 . . ?
O12 C6 C12 111.3(6) . . ?
H6A C6 H6B 108.0 . . ?
C12 C6 H6A 109.4 . . ?
C12 C6 H6B 109.4 . . ?
N6 C8 C1 116.4(7) . . ?
N6 C8 C30 122.4(8) . . ?
C30 C8 C1 121.2(8) . . ?
O6 C10 C4 111.3(6) . . ?
O6 C10 H10A 109.4 . . ?
O6 C10 H10B 109.4 . . ?
C4 C10 H10A 109.4 . . ?
C4 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N1 C12 C6 114.1(7) . . ?
N1 C12 C11 121.7(8) . . ?
C11 C12 C6 124.1(8) . . ?
C4 C14 H14 120.3 . . ?
C36 C14 C4 119.5(9) . . ?
C36 C14 H14 120.3 . . ?
C18 C16 H16 120.0 . . ?
C36 C16 H16 120.0 . . ?
C36 C16 C18 119.9(9) . . ?
N4 C18 C16 121.2(8) . . ?
N4 C18 H18 119.4 . . ?
C16 C18 H18 119.4 . . ?
C20 N2 Fe3 129.8(5) . . ?
C20 N2 C28 120.0 . . ?
C28 N2 Fe3 109.9(5) . . ?
N2 C20 H20 120.0 . . ?
N2 C20 C22 120.0 . . ?
C22 C20 H20 120.0 . . ?
C20 C22 H22 120.0 . . ?
C24 C22 C20 120.0 . . ?
C24 C22 H22 120.0 . . ?
C22 C24 H24 120.0 . . ?
C22 C24 C26 120.0 . . ?
C26 C24 H24 120.0 . . ?
C24 C26 H26 120.0 . . ?
C24 C26 C28 120.0 . . ?
C28 C26 H26 120.0 . . ?
C26 C28 N2 120.0 . . ?
C29 C28 N2 117.5(13) . . ?
C29 C28 C26 122.4(13) . . ?
C8 C30 H30 121.2 . . ?
C32 C30 C8 117.7(10) . . ?
C32 C30 H30 121.2 . . ?
C30 C32 H32 119.3 . . ?
C25 C32 C30 121.3(9) . . ?
C25 C32 H32 119.3 . . ?
N1 C34 H34 118.7 . . ?
N1 C34 C3 122.5(8) . . ?
C3 C34 H34 118.7 . . ?
C14 C36 H36 120.1 . . ?
C16 C36 C14 119.9(8) . . ?
C16 C36 H36 120.1 . . ?
N3 C9 H9 118.7 . . ?
N3 C9 C27 122.7(13) . . ?
C27 C9 H9 118.7 . . ?
C11 C19 H19 120.1 . . ?
C11 C19 C3 119.7(9) . . ?
C3 C19 H19 120.1 . . ?
N3 C5 C21 117.2(8) . . ?
N3 C5 C7 122.1(12) . . ?
C7 C5 C21 120.7(12) . . ?
O26 C21 C5 107.8(9) . . ?
O26 C21 H21A 110.1 . . ?
O26 C21 H21B 110.1 . . ?
C5 C21 H21A 110.1 . . ?
C5 C21 H21B 110.1 . . ?
H21A C21 H21B 108.5 . . ?
C12 C11 H11 120.2 . . ?
C19 C11 C12 119.7(9) . . ?
C19 C11 H11 120.2 . . ?
N6 C23 H23 118.6 . . ?
N6 C23 C25 122.8(9) . . ?
C25 C23 H23 118.6 . . ?
C34 C3 C19 117.9(9) . . ?
C34 C3 H3 121.1 . . ?
C19 C3 H3 121.1 . . ?
C32 C25 C23 117.7(8) . . ?
C32 C25 H25 121.1 . . ?
C23 C25 H25 121.1 . . ?
C27 C13 H13 119.2 . . ?
C27 C13 C7 121.5(11) . . ?
C7 C13 H13 119.2 . . ?
C9 C27 H27 120.8 . . ?
C13 C27 C9 118.3(13) . . ?
C13 C27 H27 120.8 . . ?
C5 C7 H7 121.9 . . ?
C13 C7 C5 116.1(13) . . ?
C13 C7 H7 121.9 . . ?
O28 C29 H29C 108.2 . . ?
O28 C29 H29D 108.2 . . ?
C28 C29 O28 116(2) . . ?
C28 C29 H29C 108.2 . . ?
C28 C29 H29D 108.2 . . ?
H29C C29 H29D 107.4 . . ?
O14B C15 H15A 112.6 . . ?
O14B C15 H15B 112.6 . . ?
O14B C15 C31 95.7(16) . . ?
H15A C15 H15B 110.1 . . ?
C31 C15 H15A 112.6 . . ?
C31 C15 H15B 112.6 . . ?
C31 N5 Fe3 111.0(8) . . ?
C31 N5 C35 120.0 . . ?
C35 N5 Fe3 128.7(8) . . ?
N5 C31 C15 121.2(10) . . ?
C2 C31 C15 118.7(10) . . ?
C2 C31 N5 120.0 . . ?
C31 C2 H2 120.0 . . ?
C31 C2 C33 120.0 . . ?
C33 C2 H2 120.0 . . ?
C2 C33 H33 120.0 . . ?
C17 C33 C2 120.0 . . ?
C17 C33 H33 120.0 . . ?
C33 C17 H17 120.0 . . ?
C33 C17 C35 120.0 . . ?
C35 C17 H17 120.0 . . ?
N5 C35 H35 120.0 . . ?
C17 C35 N5 120.0 . . ?
C17 C35 H35 120.0 . . ?
O25 Cl3 O7 112(3) . . ?
O13 Cl3 O25 110(2) . . ?
O13 Cl3 O7 108(2) . . ?
O27 Cl3 O25 111(2) . . ?
O27 Cl3 O13 102(2) . . ?
O27 Cl3 O7 113(2) . . ?
Fe1 O14A Fe4 93.1(8) . 3_666 ?
Fe1 O14A Fe3 99.3(8) . . ?
Fe1 O14A H14A 120.9 . . ?
Fe4 O14A H14A 120.9 3_666 . ?
Fe3 O14A Fe4 95.2(8) . 3_666 ?
Fe3 O14A H14A 120.9 . . ?
O28 C37 H37A 109.5 . . ?
O28 C37 H37B 109.5 . . ?
O28 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O38 H38 O25 0.95 1.92 2.79(3) 150.5 3_666 yes
O16 H16A O9 0.89 2.00 2.821(8) 153.7 . yes
O16 H16B O28 0.89 1.89 2.583(9) 133.9 3_666 yes
O22 H22B O17 1.03 1.92 2.841(11) 147.3 . yes
O29 H29B O25 0.94 1.81 2.72(4) 159.7 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O6 C10 C4 -176.7(5) . . . . ?
Fe1 O6 C10 C4 -7.3(9) . . . . ?
Fe1 O12 C6 C12 -18.0(8) . . . . ?
Fe1 O14B C15 C31 83(2) . . . . ?
Fe1 N1 C12 C6 2.3(8) . . . . ?
Fe1 N1 C12 C11 179.9(7) . . . . ?
Fe1 N1 C34 C3 178.6(7) . . . . ?
Fe1 N4 C4 C10 0.7(8) . . . . ?
Fe1 N4 C4 C14 -179.1(6) . . . . ?
Fe1 N4 C18 C16 179.7(6) . . . . ?
Fe4 O8 C1 C8 174.8(5) . . . . ?
Fe4 O14B C15 C31 -153.8(15) 3_666 . . . ?
Fe2 O8 C1 C8 -12.5(9) . . . . ?
Fe2 O26 C21 C5 31.2(9) . . . . ?
Fe2 N6 C8 C1 -1.6(10) . . . . ?
Fe2 N6 C8 C30 177.7(7) . . . . ?
Fe2 N6 C23 C25 -177.7(7) . . . . ?
Fe2 N3 C9 C27 178.9(7) . . . . ?
Fe2 N3 C5 C21 2.4(10) . . . . ?
Fe2 N3 C5 C7 -178.9(7) . . . . ?
Fe3 O12 C6 C12 -169.3(5) . . . . ?
Fe3 O14B C15 C31 -40.5(16) . . . . ?
Fe3 O26 C21 C5 -84.0(8) 3_666 . . . ?
Fe3 O28 C29 C28 -6(2) . . . . ?
Fe3 N2 C20 C22 173.6(8) . . . . ?
Fe3 N2 C28 C26 -174.8(6) . . . . ?
Fe3 N2 C28 C29 6.8(15) . . . . ?
Fe3 N5 C31 C15 3.8(12) . . . . ?
Fe3 N5 C31 C2 -174.0(9) . . . . ?
Fe3 N5 C35 C17 172.9(10) . . . . ?
O4 Fe3 O28 C29 175.9(12) . . . . ?
O4 Fe3 O28 C37 -169(2) . . . . ?
O8 C1 C8 N6 8.4(11) . . . . ?
O8 C1 C8 C30 -170.9(8) . . . . ?
O12 Fe3 O28 C29 -85.7(12) . . . . ?
O12 Fe3 O28 C37 -71(2) . . . . ?
O12 C6 C12 N1 9.4(9) . . . . ?
O12 C6 C12 C11 -168.2(8) . . . . ?
O14B C15 C31 N5 24.9(17) . . . . ?
O14B C15 C31 C2 -157.2(13) . . . . ?
O26 Fe3 O28 C29 92.7(12) 3_666 . . . ?
O26 Fe3 O28 C37 107(2) 3_666 . . . ?
N1 C12 C11 C19 1.7(14) . . . . ?
N1 C34 C3 C19 1.4(14) . . . . ?
N4 C4 C10 O6 3.8(10) . . . . ?
N4 C4 C14 C36 -1.8(13) . . . . ?
N6 C8 C30 C32 -0.2(14) . . . . ?
N6 C23 C25 C32 1.0(14) . . . . ?
N3 C9 C27 C13 -0.9(16) . . . . ?
N3 C5 C21 O26 -20.9(11) . . . . ?
N3 C5 C7 C13 0.0(14) . . . . ?
C1 C8 C30 C32 179.1(9) . . . . ?
C4 N4 C18 C16 -0.8(12) . . . . ?
C4 C14 C36 C16 1.5(15) . . . . ?
C6 C12 C11 C19 179.1(9) . . . . ?
C8 N6 C23 C25 -1.2(13) . . . . ?
C8 C30 C32 C25 -0.1(15) . . . . ?
C10 C4 C14 C36 178.5(9) . . . . ?
C12 N1 C34 C3 -1.9(12) . . . . ?
C14 C4 C10 O6 -176.5(8) . . . . ?
C18 N4 C4 C10 -178.8(7) . . . . ?
C18 N4 C4 C14 1.4(12) . . . . ?
C18 C16 C36 C14 -0.9(15) . . . . ?
N2 Fe3 O28 C29 6.9(12) . . . . ?
N2 C20 C22 C24 0.0 . . . . ?
N2 C28 C29 O28 -2(2) . . . . ?
C20 N2 C28 C26 0.0 . . . . ?
C20 N2 C28 C29 -178.4(16) . . . . ?
C20 C22 C24 C26 0.0 . . . . ?
C22 C24 C26 C28 0.0 . . . . ?
C24 C26 C28 N2 0.0 . . . . ?
C24 C26 C28 C29 178.3(17) . . . . ?
C26 C28 C29 O28 -179.9(11) . . . . ?
C28 N2 C20 C22 0.0 . . . . ?
C30 C32 C25 C23 -0.3(15) . . . . ?
C34 N1 C12 C6 -177.3(7) . . . . ?
C34 N1 C12 C11 0.4(12) . . . . ?
C36 C16 C18 N4 0.6(13) . . . . ?
C9 N3 C5 C21 179.8(8) . . . . ?
C9 N3 C5 C7 -1.4(13) . . . . ?
C5 N3 C9 C27 1.9(14) . . . . ?
C21 C5 C7 C13 178.7(9) . . . . ?
C11 C19 C3 C34 0.7(15) . . . . ?
C23 N6 C8 C1 -178.5(8) . . . . ?
C23 N6 C8 C30 0.8(13) . . . . ?
C3 C19 C11 C12 -2.2(16) . . . . ?
C27 C13 C7 C5 1.0(16) . . . . ?
C7 C5 C21 O26 160.4(8) . . . . ?
C7 C13 C27 C9 -0.6(17) . . . . ?
C15 C31 C2 C33 -177.9(13) . . . . ?
N5 Fe3 O28 C37 20(2) . . . . ?
N5 C31 C2 C33 0.0 . . . . ?
C31 N5 C35 C17 0.0 . . . . ?
C31 C2 C33 C17 0.0 . . . . ?
C2 C33 C17 C35 0.0 . . . . ?
C33 C17 C35 N5 0.0 . . . . ?
C35 N5 C31 C15 177.9(13) . . . . ?
C35 N5 C31 C2 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 314 62 ' '
2 1.000 0.500 0.500 314 62 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.488
_oxdiff_exptl_absorpt_empirical_full_min 0.552


# start Validation Reply Form

_vrf_PLAT420_Dy2Fe8              
;
PROBLEM:  D-H Bond Without Acceptor O14A--H14A
PROBLEM:  D-H Bond Without Acceptor O22--H22A
PROBLEM:  D-H Bond Without Acceptor O29--H29A
RESPONSE: This is caused by the program SQUEEZE, because receptors 
are disordered solvents. 
;

# end Validation Reply Form
