# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ata738a_2
_database_code_depnum_ccdc_archive 'CCDC 1873575'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Institute of Inorganic Chemistry Johannes Gutenberg-University of Mainz
Germany
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2019-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(C63 H39 Fe6 N9 O27 Tb1), 3(C5 H12 N), 1.5(C5 H11 N), 16.5(H2 O)'
_chemical_formula_sum            'C85.50 H124.50 Fe6 N13.50 O43.50 Tb'
_chemical_formula_weight         2531.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   20.715(3)
_cell_length_b                   20.715(3)
_cell_length_c                   37.100(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13787(5)
_cell_formula_units_Z            3.99996
_cell_measurement_reflns_used    70608
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9070
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
  -1  -2   0  0.1210
   1   2   0  0.0830
  -1  -1  -3  0.1800
   0   1  -3  0.2170
   0   2  -1  0.1060
   1  -1   4  0.1970
   0  -3   2  0.1290
  -1   1   0  0.0520
   1  -1   0  0.0480
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5204
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 0 0.1210
1 2 0 0.0830
-1 -1 -3 0.1800
0 1 -3 0.2170
0 2 -1 0.1060
1 -1 4 0.1970
0 -3 2 0.1290
-1 1 0 0.0520
1 -1 0 0.0480

_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.34
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            68203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.476
_diffrn_reflns_theta_min         2.041
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
 119 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9075
_reflns_number_total             11553
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         11553
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.162
_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)+(0.0835P)²+35.3558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1881
_refine_special_details          SQUEEZE
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 0.000 -0.003 3387 298 '30 (H2 O) '
2 0.333 0.667 0.369 71 13 ' '
3 0.333 0.667 0.869 71 13 ' '
4 0.667 0.333 0.131 71 13 ' '
5 0.667 0.333 0.631 71 13 ' '
_platon_squeeze_details          
;
Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
Spek, A.L. (2009). Acta Cryst. D65, 148-155.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H,H)
  groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{C22, N4}
3. Uiso/Uaniso restraints and constraints
C25A \\sim C25 \\sim C26A \\sim C26 \\sim C27A \\sim C27 \\sim C28A \\sim C28
\\sim C29A \\sim C29: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(O10A) \\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(O13A) \\sim Ueq, Uanis(O10)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C22) = Uanis(N4)
4. Others
 Fixed Sof: H2(0.5) H5(0.5) H5AA(0.6) H5AB(0.6) H5BC(0.4) H5BD(0.4) C25A(0.6)
 H25A(0.6) H25B(0.6) C25(0.4) H25C(0.4) H25D(0.4) C26A(0.4) H26A(0.4) H26B(0.4)
 C26(0.6) H26C(0.6) H26D(0.6) C27A(0.4) H27A(0.4) H27B(0.4) C27(0.6) H27C(0.6)
 H27D(0.6) C28A(0.4) H28A(0.4) H28B(0.4) C28(0.6) H28C(0.6) H28D(0.6) C29A(0.4)
 H29A(0.4) H29B(0.4) C29(0.6) H29C(0.6) H29D(0.6) C22(0.5) H22A(0.5) N4(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) H23D(0.5) O10A(0.4) H10A(0.4) H10B(0.4)
 O14(0.25) H14A(0.25) H14B(0.25) O16(0.5) H16A(0.5) H16B(0.5) O10(0.6)
 H10C(0.6) H10D(0.6) O11(0.4) H11A(0.4) H11B(0.4) O11A(0.5) H11C(0.5) H11D(0.5)
 O16A(0.5) H16C(0.5) H16D(0.5) O12(0.6) H12A(0.6) H12B(0.6) O13A(0.5) H13A(0.5)
 H13B(0.5) O13(0.25) H13C(0.25) H13D(0.25)
5.a Riding coordinates:
 O10A(H10A,H10B), O14(H14A,H14B), O16(H16A,H16B), O10(H10C,H10D), O11(H11A,
 H11B), O11A(H11C,H11D), O15(H15A,H15B), O16A(H16C,H16D), O12(H12A,H12B),
 O13A(H13A,H13B), O13(H13C,H13D)
5.b Ternary CH refined with riding coordinates:
 O2(H2), O5(H5)
5.c Secondary CH2 refined with riding coordinates:
 N5(H5AA,H5AB), N5(H5BC,H5BD), C25A(H25A,H25B), C25(H25C,H25D), C26A(H26A,
 H26B), C26(H26C,H26D), C27A(H27A,H27B), C27(H27C,H27D), C28A(H28A,H28B),
 C28(H28C,H28D), C29A(H29A,H29B), C29(H29C,H29D), C22(H22A,H22B), C23(H23A,
 H23B), C23(H23C,H23D), C24(H24A,H24B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5A), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19)
;
_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 0.333333 0.666667 0.63304(2) 0.03055(11) Uani 1 3 d S T P . .
Fe1 Fe 0.44581(4) 0.81891(4) 0.56807(2) 0.03449(15) Uani 1 1 d . . . . .
Fe2 Fe 0.46296(4) 0.79943(4) 0.69612(2) 0.03621(16) Uani 1 1 d . . . . .
O1 O 0.42629(19) 0.62006(19) 0.52600(8) 0.0392(7) Uani 1 1 d . . . . .
O2 O 0.41171(17) 0.65836(17) 0.58833(8) 0.0346(6) Uani 1 1 d . . . . .
H2 H 0.448843 0.665105 0.600444 0.041 Uiso 0.5 1 calc R . . . .
O3 O 0.53085(19) 0.85399(19) 0.53436(9) 0.0436(8) Uani 1 1 d . . . . .
O4 O 0.4081(2) 0.59055(19) 0.73744(9) 0.0416(7) Uani 1 1 d . . . . .
O5 O 0.40085(18) 0.64136(17) 0.67742(8) 0.0354(6) Uani 1 1 d . . . . .
H5 H 0.433312 0.638137 0.665243 0.042 Uiso 0.5 1 calc R . . . .
O6 O 0.54572(19) 0.8244(2) 0.73044(9) 0.0442(8) Uani 1 1 d . . . . .
O7 O 0.5225(2) 0.89801(19) 0.67447(9) 0.0466(8) Uani 1 1 d . . . . .
O8 O 0.46607(18) 0.77549(17) 0.64159(8) 0.0357(6) Uani 1 1 d . . . . .
O9 O 0.4623(2) 0.92220(19) 0.57036(9) 0.0460(8) Uani 1 1 d . . . . .
N1 N 0.4441(2) 0.7159(2) 0.56226(10) 0.0368(8) Uani 1 1 d . . . . .
N2 N 0.4430(2) 0.6941(2) 0.70388(10) 0.0380(8) Uani 1 1 d . . . . .
N3 N 0.4854(2) 0.8390(2) 0.62031(10) 0.0366(8) Uani 1 1 d . . . . .
C1 C 0.4499(3) 0.6902(3) 0.53099(12) 0.0355(9) Uani 1 1 d . . . . .
C2 C 0.4851(3) 0.7411(3) 0.50035(13) 0.0429(10) Uani 1 1 d . . . . .
C3 C 0.4789(4) 0.7085(3) 0.46638(14) 0.0556(14) Uani 1 1 d . . . . .
H3 H 0.449445 0.655958 0.463857 0.067 Uiso 1 1 calc R . . . .
C4 C 0.5142(5) 0.7509(4) 0.43707(16) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.509678 0.727887 0.414349 0.085 Uiso 1 1 calc R . . . .
C5 C 0.5558(4) 0.8259(4) 0.44022(16) 0.0675(18) Uani 1 1 d . . . . .
H5A H 0.580191 0.855041 0.419551 0.081 Uiso 1 1 calc R . . . .
C6 C 0.5634(4) 0.8608(3) 0.47283(15) 0.0554(14) Uani 1 1 d . . . . .
H6 H 0.593794 0.913451 0.474581 0.067 Uiso 1 1 calc R . . . .
C7 C 0.5262(3) 0.8186(3) 0.50364(13) 0.0437(11) Uani 1 1 d . . . . .
C8 C 0.5053(3) 0.9801(3) 0.59107(13) 0.0426(11) Uani 1 1 d . . . . .
C9 C 0.5195(3) 1.0511(3) 0.58089(15) 0.0497(12) Uani 1 1 d . . . . .
H9 H 0.498024 1.056697 0.559342 0.060 Uiso 1 1 calc R . . . .
C10 C 0.5641(4) 1.1132(3) 0.60147(16) 0.0546(14) Uani 1 1 d . . . . .
H10 H 0.572910 1.160625 0.593790 0.066 Uiso 1 1 calc R . . . .
C11 C 0.5961(3) 1.1076(3) 0.63284(15) 0.0540(14) Uani 1 1 d . . . . .
H11 H 0.627614 1.150709 0.646597 0.065 Uiso 1 1 calc R . . . .
C12 C 0.5812(3) 1.0372(3) 0.64410(14) 0.0509(13) Uani 1 1 d . . . . .
H12 H 0.602791 1.032829 0.665903 0.061 Uiso 1 1 calc R . . . .
C13 C 0.5357(3) 0.9731(3) 0.62431(13) 0.0425(10) Uani 1 1 d . . . . .
C14 C 0.5140(3) 0.9003(3) 0.63988(12) 0.0402(10) Uani 1 1 d . . . . .
C15 C 0.5361(3) 0.7876(3) 0.76125(13) 0.0432(11) Uani 1 1 d . . . . .
C16 C 0.5772(4) 0.8265(4) 0.79159(16) 0.0590(15) Uani 1 1 d . . . . .
H16 H 0.612030 0.878270 0.789729 0.071 Uiso 1 1 calc R . . . .
C17 C 0.5679(5) 0.7910(4) 0.82410(16) 0.0706(19) Uani 1 1 d . . . . .
H17 H 0.595881 0.819036 0.844364 0.085 Uiso 1 1 calc R . . . .
C18 C 0.5190(5) 0.7156(4) 0.82801(15) 0.076(2) Uani 1 1 d . . . . .
H18 H 0.513940 0.691584 0.850496 0.091 Uiso 1 1 calc R . . . .
C19 C 0.4770(4) 0.6754(4) 0.79822(15) 0.0609(15) Uani 1 1 d . . . . .
H19 H 0.442177 0.623715 0.800694 0.073 Uiso 1 1 calc R . . . .
C20 C 0.4854(3) 0.7098(3) 0.76486(13) 0.0448(11) Uani 1 1 d . . . . .
C21 C 0.4434(3) 0.6627(3) 0.73443(12) 0.0382(9) Uani 1 1 d . . . . .
N5 N 0.5778(3) 0.7443(4) 0.6259(2) 0.0787(18) Uani 1 1 d . . . . .
H5AA H 0.534819 0.746024 0.626827 0.094 Uiso 0.6 1 calc R . . A 1
H5AB H 0.609015 0.776161 0.642942 0.094 Uiso 0.6 1 calc R . . A 1
H5BC H 0.596314 0.779657 0.608312 0.094 Uiso 0.4 1 calc R . . B 2
H5BD H 0.531750 0.736253 0.631818 0.094 Uiso 0.4 1 calc R . . B 2
C25A C 0.5605(8) 0.6688(9) 0.6355(5) 0.085(4) Uani 0.6 1 d . U . C 1
H25A H 0.521433 0.632171 0.619235 0.102 Uiso 0.6 1 calc R . . C 1
H25B H 0.541700 0.657380 0.660523 0.102 Uiso 0.6 1 calc R . . C 1
C25 C 0.5698(14) 0.6743(15) 0.6110(9) 0.096(5) Uani 0.4 1 d . U . C 2
H25C H 0.547949 0.665398 0.586549 0.115 Uiso 0.4 1 calc R . . C 2
H25D H 0.536122 0.631697 0.626516 0.115 Uiso 0.4 1 calc R . . C 2
C26A C 0.6450(19) 0.680(2) 0.6094(10) 0.109(7) Uani 0.4 1 d . U . C 2
H26A H 0.637141 0.629433 0.607267 0.130 Uiso 0.4 1 calc R . . C 2
H26B H 0.669555 0.707244 0.586938 0.130 Uiso 0.4 1 calc R . . C 2
C26 C 0.6307(10) 0.6637(10) 0.6320(5) 0.098(4) Uani 0.6 1 d . U . C 1
H26C H 0.618541 0.611124 0.634210 0.118 Uiso 0.6 1 calc R . . C 1
H26D H 0.666452 0.693017 0.651287 0.118 Uiso 0.6 1 calc R . . C 1
C27A C 0.6943(14) 0.7154(15) 0.6375(7) 0.096(5) Uani 0.4 1 d . U . C 2
H27A H 0.680087 0.679475 0.657630 0.116 Uiso 0.4 1 calc R . . C 2
H27B H 0.744578 0.727376 0.629357 0.116 Uiso 0.4 1 calc R . . C 2
C27 C 0.6657(11) 0.6952(12) 0.5941(5) 0.096(4) Uani 0.6 1 d . U . C 1
H27C H 0.712281 0.693302 0.591729 0.115 Uiso 0.6 1 calc R . . C 1
H27D H 0.630768 0.662613 0.575291 0.115 Uiso 0.6 1 calc R . . C 1
C28A C 0.6986(13) 0.7768(17) 0.6500(7) 0.107(6) Uani 0.4 1 d . U . C 2
H28A H 0.727865 0.817868 0.632854 0.128 Uiso 0.4 1 calc R . . C 2
H28B H 0.726032 0.789758 0.673141 0.128 Uiso 0.4 1 calc R . . C 2
C28 C 0.6819(9) 0.7690(12) 0.5879(5) 0.117(5) Uani 0.6 1 d . U . C 1
H28C H 0.702217 0.784992 0.563335 0.140 Uiso 0.6 1 calc R . . C 1
H28D H 0.719301 0.803194 0.605504 0.140 Uiso 0.6 1 calc R . . C 1
C29A C 0.6237(12) 0.7719(18) 0.6561(6) 0.109(7) Uani 0.4 1 d . U . C 2
H29A H 0.598580 0.739073 0.676931 0.130 Uiso 0.4 1 calc R . . C 2
H29B H 0.631873 0.822145 0.661843 0.130 Uiso 0.4 1 calc R . . C 2
C29 C 0.6105(10) 0.7705(13) 0.5920(5) 0.125(6) Uani 0.6 1 d . U . C 1
H29C H 0.620741 0.822194 0.588763 0.150 Uiso 0.6 1 calc R . . C 1
H29D H 0.575087 0.739258 0.572996 0.150 Uiso 0.6 1 calc R . . C 1
C22 C 0.5114(6) 1.0222(6) 0.7343(3) 0.110(3) Uani 0.5 1 d . . . D 1
H22A H 0.547030 1.013513 0.720298 0.133 Uiso 0.5 1 calc R . . D 1
H22B H 0.536058 1.075646 0.740829 0.133 Uiso 1 1 calc R . . D 1
N4 N 0.5114(6) 1.0222(6) 0.7343(3) 0.110(3) Uani 0.5 1 d . . . D 2
C23 C 0.4411(7) 1.0004(6) 0.7118(2) 0.116(4) Uani 1 1 d . . . . .
H23A H 0.455475 1.028045 0.688704 0.139 Uiso 0.5 1 calc R . . D 1
H23B H 0.415722 0.946461 0.706302 0.139 Uiso 0.5 1 calc R . . D 1
H23C H 0.455475 1.028045 0.688704 0.139 Uiso 0.5 1 calc R . . D 2
H23D H 0.415722 0.946461 0.706302 0.139 Uiso 0.5 1 calc R . . D 2
C24 C 0.3880(5) 1.0182(5) 0.7322(2) 0.091(2) Uani 1 1 d . . . . .
H24A H 0.411338 1.072823 0.735340 0.109 Uiso 1 1 calc R . . . .
H24B H 0.341616 1.000742 0.718085 0.109 Uiso 1 1 calc R . . . .
O10A O 0.6509(10) 0.8586(12) 0.5673(5) 0.132(7) Uani 0.4 1 d . U . E 2
H10A H 0.612399 0.856610 0.556792 0.199 Uiso 0.4 1 d R . . E 2
H10B H 0.669219 0.889080 0.585492 0.199 Uiso 0.4 1 d R . . E 2
O14 O 0.725(3) 0.971(3) 0.6299(13) 0.19(2) Uani 0.25 1 d . U . F 2
H14A H 0.762713 0.964014 0.629582 0.279 Uiso 0.25 1 d R . . F 2
H14B H 0.744203 1.019204 0.630182 0.279 Uiso 0.25 1 d R . . F 2
O16 O 0.5761(7) 1.0325(6) 0.4908(3) 0.077(3) Uani 0.5 1 d . . . G 1
H16A H 0.533515 0.994656 0.497139 0.115 Uiso 0.5 1 d R . . G 1
H16B H 0.608745 1.032796 0.509529 0.115 Uiso 0.5 1 d R . . G 1
O10 O 0.6545(14) 0.7957(14) 0.7005(6) 0.273(12) Uani 0.6 1 d . U . H 1
H10C H 0.621499 0.803233 0.711253 0.410 Uiso 0.6 1 d R . . H 1
H10D H 0.674779 0.831163 0.684593 0.410 Uiso 0.6 1 d R . . H 1
O11 O 0.6791(7) 0.9476(8) 0.7176(4) 0.094(5) Uani 0.4 1 d . . . I 2
H11A H 0.636312 0.907945 0.721814 0.142 Uiso 0.4 1 d R . . I 2
H11B H 0.692152 0.957585 0.695114 0.142 Uiso 0.4 1 d R . . I 2
O11A O 0.6742(9) 0.9522(11) 0.5555(5) 0.161(7) Uani 0.5 1 d . U . J 1
H11C H 0.628617 0.921943 0.548707 0.242 Uiso 0.5 1 d R . . J 1
H11D H 0.680147 0.956603 0.578777 0.242 Uiso 0.5 1 d R . . J 1
O15 O 0.5380(3) 1.0678(3) 0.49212(12) 0.0713(13) Uani 1 1 d . . . K -2
H15A H 0.532804 1.106512 0.493599 0.107 Uiso 1 1 d R . . K -2
H15B H 0.525904 1.054202 0.469639 0.107 Uiso 1 1 d R . . K -2
O16A O 0.5971(6) 1.0104(5) 0.5164(3) 0.069(2) Uani 0.5 1 d . . . L 2
H16C H 0.577547 0.963441 0.521902 0.103 Uiso 0.5 1 d R . . L 2
H16D H 0.574807 1.032591 0.507112 0.103 Uiso 0.5 1 d R . . L 2
O12 O 0.6213(6) 0.9796(7) 0.7303(2) 0.102(3) Uani 0.6 1 d . . . M 1
H12A H 0.648218 0.976960 0.712973 0.154 Uiso 0.6 1 d R . . M 1
H12B H 0.655268 1.002120 0.746693 0.154 Uiso 0.6 1 d R . . M 1
O13A O 0.6732(10) 1.0379(10) 0.5323(6) 0.168(7) Uani 0.5 1 d . U . N 3
H13A H 0.635825 1.027479 0.518142 0.252 Uiso 0.5 1 d R . . N 3
H13B H 0.682595 1.025799 0.553352 0.252 Uiso 0.5 1 d R . . N 3
O13 O 0.721(3) 0.981(3) 0.6540(14) 0.182(19) Uani 0.25 1 d . U . O 1
H13C H 0.709633 0.988449 0.632407 0.273 Uiso 0.25 1 d R . . O 1
H13D H 0.768573 1.011219 0.655847 0.273 Uiso 0.25 1 d R . . O 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
Tb1 O2 2.387(3) 3_565 ?
Tb1 O2 2.387(3) . ?
Tb1 O2 2.387(3) 2_665 ?
Tb1 O5 2.382(3) 2_665 ?
Tb1 O5 2.382(3) . ?
Tb1 O5 2.382(3) 3_565 ?
Tb1 O8 2.558(3) 2_665 ?
Tb1 O8 2.558(3) 3_565 ?
Tb1 O8 2.558(3) . ?
Fe1 O1 2.002(3) 2_665 ?
Fe1 O2 2.034(3) 2_665 ?
Fe1 O3 1.979(3) . ?
Fe1 O9 1.992(3) . ?
Fe1 N1 2.128(4) . ?
Fe1 N3 2.064(4) . ?
Fe2 O4 2.034(3) 2_665 ?
Fe2 O5 2.012(3) 2_665 ?
Fe2 O6 1.985(3) . ?
Fe2 O7 1.954(4) . ?
Fe2 O8 2.092(3) . ?
Fe2 N2 2.028(4) . ?
O1 C1 1.293(6) . ?
O2 H2 0.8400 . ?
O2 N1 1.416(5) . ?
O3 C7 1.332(6) . ?
O4 C21 1.299(6) . ?
O5 H5 0.8400 . ?
O5 N2 1.401(5) . ?
O6 C15 1.332(6) . ?
O7 C14 1.299(5) . ?
O8 N3 1.410(5) . ?
O9 C8 1.325(6) . ?
N1 C1 1.307(6) . ?
N2 C21 1.309(6) . ?
N3 C14 1.319(6) . ?
C1 C2 1.473(6) . ?
C2 C3 1.405(7) . ?
C2 C7 1.396(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.353(10) . ?
C5 H5A 0.9500 . ?
C5 C6 1.377(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.412(7) . ?
C8 C9 1.399(7) . ?
C8 C13 1.425(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(7) . ?
C13 C14 1.460(7) . ?
C15 C16 1.398(7) . ?
C15 C20 1.424(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(7) . ?
C20 C21 1.461(6) . ?
N5 H5AA 0.9100 . ?
N5 H5AB 0.9100 . ?
N5 H5BC 0.9100 . ?
N5 H5BD 0.9100 . ?
N5 C25A 1.462(17) . ?
N5 C25 1.48(3) . ?
N5 C29A 1.39(2) . ?
N5 C29 1.401(18) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26 1.52(2) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26A 1.50(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.38(4) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C27 1.57(2) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.32(3) . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.41(3) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.52(3) . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C29 1.50(2) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C22 C22 1.411(16) 5_676 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.537(15) . ?
N4 C23 1.537(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.526(13) . ?
C24 C24 1.472(16) 5_676 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O10A H10A 0.8705 . ?
O10A H10B 0.8703 . ?
O14 H14A 0.8700 . ?
O14 H14B 0.8700 . ?
O16 H16A 0.8698 . ?
O16 H16B 0.9667 . ?
O10 H10C 0.8701 . ?
O10 H10D 0.8701 . ?
O11 H11A 0.8700 . ?
O11 H11B 0.8698 . ?
O11A H11C 0.8700 . ?
O11A H11D 0.8696 . ?
O15 H15A 0.8630 . ?
O15 H15B 0.8756 . ?
O16A H16C 0.8701 . ?
O16A H16D 0.8700 . ?
O12 O12 1.637(19) 5_676 ?
O12 H12A 0.8698 . ?
O12 H12B 0.8699 . ?
O13A H13A 0.8697 . ?
O13A H13B 0.8700 . ?
O13 H13C 0.8699 . ?
O13 H13D 0.8701 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O2 77.03(11) 2_665 3_565 ?
O2 Tb1 O2 77.03(11) 2_665 . ?
O2 Tb1 O2 77.03(11) 3_565 . ?
O2 Tb1 O8 77.40(10) 2_665 . ?
O2 Tb1 O8 77.39(10) . 3_565 ?
O2 Tb1 O8 71.30(10) . . ?
O2 Tb1 O8 142.86(10) 3_565 . ?
O2 Tb1 O8 71.30(10) 2_665 2_665 ?
O2 Tb1 O8 142.86(10) 2_665 3_565 ?
O2 Tb1 O8 77.39(10) 3_565 2_665 ?
O2 Tb1 O8 142.86(10) . 2_665 ?
O2 Tb1 O8 71.30(10) 3_565 3_565 ?
O5 Tb1 O2 88.23(11) . . ?
O5 Tb1 O2 130.95(11) 2_665 . ?
O5 Tb1 O2 88.23(11) 3_565 3_565 ?
O5 Tb1 O2 88.23(11) 2_665 2_665 ?
O5 Tb1 O2 144.74(11) 2_665 3_565 ?
O5 Tb1 O2 130.95(11) 3_565 2_665 ?
O5 Tb1 O2 130.95(11) . 3_565 ?
O5 Tb1 O2 144.74(11) . 2_665 ?
O5 Tb1 O2 144.74(11) 3_565 . ?
O5 Tb1 O5 77.50(12) 3_565 . ?
O5 Tb1 O5 77.49(12) 2_665 3_565 ?
O5 Tb1 O5 77.49(12) 2_665 . ?
O5 Tb1 O8 128.91(10) . 2_665 ?
O5 Tb1 O8 59.82(10) . 3_565 ?
O5 Tb1 O8 67.52(10) . . ?
O5 Tb1 O8 67.52(10) 2_665 2_665 ?
O5 Tb1 O8 128.91(10) 3_565 . ?
O5 Tb1 O8 59.82(10) 3_565 2_665 ?
O5 Tb1 O8 67.52(10) 3_565 3_565 ?
O5 Tb1 O8 59.82(10) 2_665 . ?
O5 Tb1 O8 128.91(10) 2_665 3_565 ?
O8 Tb1 O8 118.49(3) 2_665 3_565 ?
O8 Tb1 O8 118.49(3) 2_665 . ?
O8 Tb1 O8 118.49(3) . 3_565 ?
O1 Fe1 O2 76.97(13) 2_665 2_665 ?
O1 Fe1 N1 96.96(15) 2_665 . ?
O1 Fe1 N3 159.10(15) 2_665 . ?
O2 Fe1 N1 83.57(14) 2_665 . ?
O2 Fe1 N3 88.23(14) 2_665 . ?
O3 Fe1 O1 88.78(14) . 2_665 ?
O3 Fe1 O2 158.67(14) . 2_665 ?
O3 Fe1 O9 89.38(15) . . ?
O3 Fe1 N1 82.49(15) . . ?
O3 Fe1 N3 109.19(15) . . ?
O9 Fe1 O1 85.07(14) . 2_665 ?
O9 Fe1 O2 104.87(15) . 2_665 ?
O9 Fe1 N1 171.56(16) . . ?
O9 Fe1 N3 84.58(15) . . ?
N3 Fe1 N1 95.93(15) . . ?
O4 Fe2 O8 148.99(14) 2_665 . ?
O5 Fe2 O4 76.30(13) 2_665 2_665 ?
O5 Fe2 O8 73.92(12) 2_665 . ?
O5 Fe2 N2 90.40(15) 2_665 . ?
O6 Fe2 O4 87.00(14) . 2_665 ?
O6 Fe2 O5 159.78(14) . 2_665 ?
O6 Fe2 O8 123.87(14) . . ?
O6 Fe2 N2 82.80(15) . . ?
O7 Fe2 O4 103.53(15) . 2_665 ?
O7 Fe2 O5 105.93(15) . 2_665 ?
O7 Fe2 O6 88.85(15) . . ?
O7 Fe2 O8 76.83(13) . . ?
O7 Fe2 N2 149.97(17) . . ?
N2 Fe2 O4 104.76(15) . 2_665 ?
N2 Fe2 O8 84.04(14) . . ?
C1 O1 Fe1 115.1(3) . 3_565 ?
Tb1 O2 H2 102.5 . . ?
Fe1 O2 Tb1 114.37(14) 3_565 . ?
Fe1 O2 H2 102.5 3_565 . ?
N1 O2 Tb1 117.9(2) . . ?
N1 O2 Fe1 114.2(2) . 3_565 ?
N1 O2 H2 102.5 . . ?
C7 O3 Fe1 122.2(3) . . ?
C21 O4 Fe2 113.6(3) . 3_565 ?
Tb1 O5 H5 103.1 . . ?
Fe2 O5 Tb1 109.14(14) 3_565 . ?
Fe2 O5 H5 103.1 3_565 . ?
N2 O5 Tb1 121.2(2) . . ?
N2 O5 Fe2 114.5(2) . 3_565 ?
N2 O5 H5 103.1 . . ?
C15 O6 Fe2 122.6(3) . . ?
C14 O7 Fe2 114.7(3) . . ?
Fe2 O8 Tb1 100.48(12) . . ?
N3 O8 Tb1 115.5(2) . . ?
N3 O8 Fe2 110.4(2) . . ?
C8 O9 Fe1 132.4(3) . . ?
O2 N1 Fe1 122.5(3) . . ?
C1 N1 Fe1 122.7(3) . . ?
C1 N1 O2 111.4(4) . . ?
O5 N2 Fe2 116.8(3) . . ?
C21 N2 Fe2 127.5(3) . . ?
C21 N2 O5 112.1(4) . . ?
O8 N3 Fe1 116.0(3) . . ?
C14 N3 Fe1 130.8(3) . . ?
C14 N3 O8 111.8(4) . . ?
O1 C1 N1 121.6(4) . . ?
O1 C1 C2 118.0(4) . . ?
N1 C1 C2 120.4(4) . . ?
C3 C2 C1 117.0(5) . . ?
C7 C2 C1 123.7(4) . . ?
C7 C2 C3 119.2(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5A 119.4 . . ?
C4 C5 C6 121.2(5) . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(6) . . ?
C7 C6 H6 119.9 . . ?
O3 C7 C2 122.8(4) . . ?
O3 C7 C6 119.0(5) . . ?
C2 C7 C6 118.2(5) . . ?
O9 C8 C9 119.3(5) . . ?
O9 C8 C13 122.7(4) . . ?
C9 C8 C13 118.0(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.6(5) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C14 121.6(4) . . ?
C12 C13 C8 118.9(5) . . ?
C12 C13 C14 119.2(5) . . ?
O7 C14 N3 120.8(4) . . ?
O7 C14 C13 116.8(4) . . ?
N3 C14 C13 122.3(4) . . ?
O6 C15 C16 119.2(5) . . ?
O6 C15 C20 122.9(4) . . ?
C16 C15 C20 117.9(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(6) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(6) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(6) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C21 122.6(4) . . ?
C19 C20 C15 119.6(5) . . ?
C19 C20 C21 117.7(5) . . ?
O4 C21 N2 120.4(4) . . ?
O4 C21 C20 120.4(4) . . ?
N2 C21 C20 119.2(5) . . ?
H5AA N5 H5AB 107.3 . . ?
H5BC N5 H5BD 107.5 . . ?
C25A N5 H5AA 108.2 . . ?
C25A N5 H5AB 108.2 . . ?
C25 N5 H5BC 108.5 . . ?
C25 N5 H5BD 108.5 . . ?
C29A N5 H5BC 108.5 . . ?
C29A N5 H5BD 108.5 . . ?
C29A N5 C25 114.9(18) . . ?
C29 N5 H5AA 108.2 . . ?
C29 N5 H5AB 108.2 . . ?
C29 N5 C25A 116.4(12) . . ?
N5 C25A H25A 109.9 . . ?
N5 C25A H25B 109.9 . . ?
N5 C25A C26 108.9(12) . . ?
H25A C25A H25B 108.3 . . ?
C26 C25A H25A 109.9 . . ?
C26 C25A H25B 109.9 . . ?
N5 C25 H25C 109.9 . . ?
N5 C25 H25D 109.9 . . ?
N5 C25 C26A 109(2) . . ?
H25C C25 H25D 108.3 . . ?
C26A C25 H25C 109.9 . . ?
C26A C25 H25D 109.9 . . ?
C25 C26A H26A 107.6 . . ?
C25 C26A H26B 107.6 . . ?
H26A C26A H26B 107.1 . . ?
C27A C26A C25 119(3) . . ?
C27A C26A H26A 107.6 . . ?
C27A C26A H26B 107.6 . . ?
C25A C26 H26C 110.1 . . ?
C25A C26 H26D 110.1 . . ?
C25A C26 C27 107.9(15) . . ?
H26C C26 H26D 108.4 . . ?
C27 C26 H26C 110.1 . . ?
C27 C26 H26D 110.1 . . ?
C26A C27A H27A 108.2 . . ?
C26A C27A H27B 108.2 . . ?
H27A C27A H27B 107.3 . . ?
C28A C27A C26A 117(2) . . ?
C28A C27A H27A 108.2 . . ?
C28A C27A H27B 108.2 . . ?
C26 C27 H27C 108.7 . . ?
C26 C27 H27D 108.7 . . ?
H27C C27 H27D 107.6 . . ?
C28 C27 C26 114.2(16) . . ?
C28 C27 H27C 108.7 . . ?
C28 C27 H27D 108.7 . . ?
C27A C28A H28A 108.6 . . ?
C27A C28A H28B 108.6 . . ?
C27A C28A C29A 115(2) . . ?
H28A C28A H28B 107.6 . . ?
C29A C28A H28A 108.6 . . ?
C29A C28A H28B 108.6 . . ?
C27 C28 H28C 110.2 . . ?
C27 C28 H28D 110.2 . . ?
C27 C28 C29 107.6(16) . . ?
H28C C28 H28D 108.5 . . ?
C29 C28 H28C 110.2 . . ?
C29 C28 H28D 110.2 . . ?
N5 C29A C28A 111.9(18) . . ?
N5 C29A H29A 109.2 . . ?
N5 C29A H29B 109.2 . . ?
C28A C29A H29A 109.2 . . ?
C28A C29A H29B 109.2 . . ?
H29A C29A H29B 107.9 . . ?
N5 C29 C28 111.9(14) . . ?
N5 C29 H29C 109.2 . . ?
N5 C29 H29D 109.2 . . ?
C28 C29 H29C 109.2 . . ?
C28 C29 H29D 109.2 . . ?
H29C C29 H29D 107.9 . . ?
C22 C22 H22A 110.2 5_676 . ?
C22 C22 H22B 110.2 5_676 . ?
C22 C22 C23 107.8(8) 5_676 . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.2 . . ?
C23 C22 H22B 110.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
N4 C23 H23D 109.5 . . ?
H23A C23 H23B 108.1 . . ?
H23C C23 H23D 108.1 . . ?
C24 C23 C22 110.6(8) . . ?
C24 C23 N4 110.6(8) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C24 C23 H23D 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C24 C24 C23 110.6(6) 5_676 . ?
C24 C24 H24A 109.5 5_676 . ?
C24 C24 H24B 109.5 5_676 . ?
H24A C24 H24B 108.1 . . ?
H10A O10A H10B 116.0 . . ?
H14A O14 H14B 104.5 . . ?
H16A O16 H16B 101.7 . . ?
H10C O10 H10D 104.5 . . ?
H11A O11 H11B 116.4 . . ?
H11C O11A H11D 114.2 . . ?
H15A O15 H15B 102.2 . . ?
H16C O16A H16D 127.6 . . ?
O12 O12 H12A 133.2 5_676 . ?
O12 O12 H12B 33.5 5_676 . ?
H12A O12 H12B 100.2 . . ?
H13A O13A H13B 140.4 . . ?
H13C O13 H13D 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ata701b
_database_code_depnum_ccdc_archive 'CCDC 1873576'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Institute of Inorganic Chemistry Johannes Gutenberg-University of Mainz
Germany
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(C63 H39 Dy1 Fe6 N9 O27), 3(C5 H12 N), 1.5(C5 H12), 16.5(H2 O), 0.75(N2)'
_chemical_formula_sum            'C85.50 H126 Dy Fe6 N13.50 O43.50'
_chemical_formula_weight         2536.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   20.474(3)
_cell_length_b                   20.474(3)
_cell_length_c                   36.848(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13377(5)
_cell_formula_units_Z            3.99996
_cell_measurement_reflns_used    39006
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.8859
_exptl_absorpt_correction_T_min  0.7893
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
   1   2   2  0.1007
  -1  -2  -2  0.0873
  -1   1   2  0.0796
   2  -1  -3  0.0823
   1  -1   4  0.0641
  -1   1  -3  0.0681
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5214
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 2 0.1007
-1 -2 -2 0.0873
-1 1 2 0.0796
2 -1 -3 0.0823
1 -1 4 0.0641
-1 1 -3 0.0681

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            44898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.488
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
 118 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7621
_reflns_number_total             11114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.884
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         11114
_refine_ls_number_restraints     309
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0754
_refine_ls_restrained_S_all      1.096
_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)+(0.0799P)²+81.8265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2209
_refine_special_details          SQUEEZE
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 0.000 -0.003 3077 314 '31 (H2 O) '
2 0.333 0.667 0.131 67 12 ' '
3 0.333 0.667 0.631 67 12 ' '
4 0.667 0.333 0.369 67 12 ' '
5 0.667 0.333 0.869 67 11 ' '
_platon_squeeze_details          
;
Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
Spek, A.L. (2009). Acta Cryst. D65, 148-155.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{C22, N4}
3. Restrained distances
 C29A-C28A \\sim C28A-C27A \\sim C27A-C26A \\sim C26A-C25A \\sim C29-C28 \\sim
C28-C27 \\sim C27-C26 ~
 C26-C25
 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C26A \\sim C26: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N5 \\sim C25A \\sim C25 \\sim C26A \\sim C26 \\sim C27 \\sim C27A \\sim C28
\\sim C28A \\sim C29A \\sim C29: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(O13A) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O14A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) = Uanis(N4)
6. Others
 Fixed Sof: H2(0.5) H5(0.5) H5AA(0.5) H5AB(0.5) H5BC(0.5) H5BD(0.5) C25A(0.5)
 H25A(0.5) H25B(0.5) C25(0.5) H25C(0.5) H25D(0.5) C26A(0.5) H26A(0.5) H26B(0.5)
 C26(0.5) H26C(0.5) H26D(0.5) C27(0.5) H27A(0.5) H27B(0.5) C27A(0.5) H27C(0.5)
 H27D(0.5) C28(0.5) H28A(0.5) H28B(0.5) C28A(0.5) H28C(0.5) H28D(0.5) C29A(0.5)
 H29A(0.5) H29B(0.5) C29(0.5) H29C(0.5) H29D(0.5) C22(0.5) O10(0.5) H10A(0.5)
 H10B(0.5) O11(0.5) H11A(0.5) H11B(0.5) O11A(0.5) H11C(0.5) H11D(0.5) O13A(0.5)
 H13A(0.5) H13B(0.5) O14(0.25) H14A(0.25) H14B(0.25) O14A(0.25) H14C(0.25)
 H14D(0.25) O12(0.5) H12A(0.5) H12B(0.5) O10A(0.5) H10C(0.5) H10D(0.5)
 O16A(0.5) H16A(0.5) H16B(0.5) O12A(0.5) H12C(0.5) H12D(0.5) N4(0.5)
7.a Riding coordinates:
 O10(H10A,H10B), O11(H11A,H11B), O11A(H11C,H11D), O13A(H13A,H13B), O14(H14A,
 H14B), O14A(H14C,H14D), O12(H12A,H12B), O10A(H10C,H10D), O16A(H16A,H16B),
 O12A(H12C,H12D)
7.b Free rotating group:
 O15A(H15A,H15B)
7.c Ternary CH refined with riding coordinates:
 O2(H2), O5(H5)
7.d Secondary CH2 refined with riding coordinates:
 N5(H5AA,H5AB), N5(H5BC,H5BD), C25A(H25A,H25B), C25(H25C,H25D), C26A(H26A,
 H26B), C26(H26C,H26D), C27(H27A,H27B), C27A(H27C,H27D), C28(H28A,H28B),
 C28A(H28C,H28D), C29A(H29A,H29B), C29(H29C,H29D), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B)
7.e Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5A), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19)
;
_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 0.666667 0.333333 0.63398(2) 0.03431(14) Uani 1 3 d S TU P . .
Fe1 Fe 0.55275(5) 0.17978(5) 0.56861(2) 0.0364(2) Uani 1 1 d . U . . .
Fe2 Fe 0.53439(5) 0.19993(5) 0.69720(2) 0.0385(2) Uani 1 1 d . U . . .
O1 O 0.5740(3) 0.3807(3) 0.52622(11) 0.0409(10) Uani 1 1 d . U . . .
O2 O 0.5879(2) 0.3418(2) 0.58921(10) 0.0368(9) Uani 1 1 d . U . . .
H2 H 0.550499 0.335219 0.601467 0.044 Uiso 0.5 1 calc R . . . .
O3 O 0.4665(3) 0.1436(3) 0.53503(12) 0.0454(11) Uani 1 1 d . U . . .
O4 O 0.5934(3) 0.4115(3) 0.73891(11) 0.0435(10) Uani 1 1 d . U . . .
O5 O 0.5999(3) 0.3600(2) 0.67828(11) 0.0379(9) Uani 1 1 d . U . . .
H5 H 0.567320 0.363640 0.665988 0.045 Uiso 0.5 1 calc R . . . .
O6 O 0.4502(3) 0.1756(3) 0.73126(12) 0.0434(10) Uani 1 1 d . U . . .
O7 O 0.4746(3) 0.1003(3) 0.67544(12) 0.0488(12) Uani 1 1 d . U . . .
O8 O 0.5323(3) 0.2245(2) 0.64219(11) 0.0381(9) Uani 1 1 d . U . . .
O9 O 0.5369(3) 0.0757(3) 0.57107(11) 0.0471(11) Uani 1 1 d . U . . .
N1 N 0.5543(3) 0.2833(3) 0.56302(13) 0.0381(11) Uani 1 1 d . U . . .
N2 N 0.5566(3) 0.3071(3) 0.70515(13) 0.0405(11) Uani 1 1 d . U . . .
N3 N 0.5127(3) 0.1592(3) 0.62122(13) 0.0379(11) Uani 1 1 d . U . . .
C1 C 0.4701(4) 0.1800(4) 0.50401(17) 0.0424(14) Uani 1 1 d . U . . .
C2 C 0.4303(5) 0.1367(4) 0.47331(19) 0.0531(18) Uani 1 1 d . U . . .
H2A H 0.398761 0.083572 0.475487 0.064 Uiso 1 1 calc R . . . .
C3 C 0.4370(6) 0.1711(5) 0.4404(2) 0.067(2) Uani 1 1 d . U . . .
H3 H 0.410763 0.141289 0.419904 0.080 Uiso 1 1 calc R . . . .
C4 C 0.4808(6) 0.2476(5) 0.4367(2) 0.070(3) Uani 1 1 d . U . . .
H4 H 0.485342 0.270683 0.413790 0.084 Uiso 1 1 calc R . . . .
C5AA C 0.5132(4) 0.2911(4) 0.76636(17) 0.0451(15) Uani 1 1 d . U . . .
C5 C 0.5182(5) 0.2908(5) 0.46638(18) 0.0560(19) Uani 1 1 d . U . . .
H5A H 0.548395 0.343942 0.463750 0.067 Uiso 1 1 calc R . . . .
C6 C 0.5126(4) 0.2577(4) 0.50070(17) 0.0438(14) Uani 1 1 d . U . . .
C7 C 0.5485(4) 0.3095(4) 0.53122(16) 0.0369(13) Uani 1 1 d . U . . .
C8 C 0.4930(4) 0.0169(4) 0.59188(17) 0.0421(14) Uani 1 1 d . U . . .
C9 C 0.4789(4) -0.0549(4) 0.58178(19) 0.0503(16) Uani 1 1 d . U . . .
H9 H 0.500765 -0.060278 0.560079 0.060 Uiso 1 1 calc R . . . .
C10 C 0.4345(5) -0.1175(4) 0.60225(19) 0.0541(18) Uani 1 1 d . U . . .
H10 H 0.427049 -0.165268 0.595001 0.065 Uiso 1 1 calc R . . . .
C11 C 0.4007(5) -0.1113(4) 0.63334(19) 0.0544(18) Uani 1 1 d . U . . .
H11 H 0.367565 -0.155022 0.646860 0.065 Uiso 1 1 calc R . . . .
C12 C 0.4153(4) -0.0412(4) 0.64467(18) 0.0493(16) Uani 1 1 d . U . . .
H12 H 0.392585 -0.037050 0.666385 0.059 Uiso 1 1 calc R . . . .
C13 C 0.4628(4) 0.0243(4) 0.62500(17) 0.0428(14) Uani 1 1 d . U . . .
C14 C 0.4837(4) 0.0971(4) 0.64065(16) 0.0425(14) Uani 1 1 d . U . . .
C15 C 0.4599(4) 0.2133(4) 0.76217(16) 0.0442(15) Uani 1 1 d . U . . .
C16 C 0.4157(5) 0.1742(5) 0.7924(2) 0.0559(18) Uani 1 1 d . U . . .
H16 H 0.378604 0.122369 0.790249 0.067 Uiso 1 1 calc R . . . .
C17 C 0.4260(6) 0.2111(5) 0.82551(19) 0.069(2) Uani 1 1 d . U . . .
H17 H 0.395662 0.183706 0.845625 0.082 Uiso 1 1 calc R . . . .
C18 C 0.4791(6) 0.2862(5) 0.8299(2) 0.069(2) Uani 1 1 d . U . . .
H18 H 0.486356 0.310287 0.852780 0.082 Uiso 1 1 calc R . . . .
C19 C 0.5212(5) 0.3254(5) 0.80005(19) 0.0571(19) Uani 1 1 d . U . . .
H19 H 0.556961 0.377541 0.802550 0.069 Uiso 1 1 calc R . . . .
C20 C 0.5565(4) 0.3388(4) 0.73575(16) 0.0405(14) Uani 1 1 d . U . . .
N5 N 0.4164(5) 0.2513(5) 0.6251(2) 0.077(2) Uani 1 1 d . U . . .
H5AA H 0.461059 0.251793 0.624546 0.093 Uiso 0.5 1 calc R . . A 1
H5AB H 0.388993 0.220250 0.643619 0.093 Uiso 0.5 1 calc R . . A 1
H5BC H 0.398150 0.218516 0.606090 0.093 Uiso 0.5 1 calc R . . B 2
H5BD H 0.462667 0.258287 0.630830 0.093 Uiso 0.5 1 calc R . . B 2
C25A C 0.4333(14) 0.3286(17) 0.6349(8) 0.096(6) Uani 0.5 1 d D U . C 1
H25A H 0.475698 0.366635 0.620122 0.115 Uiso 0.5 1 calc R . . C 1
H25B H 0.447328 0.338822 0.660877 0.115 Uiso 0.5 1 calc R . . C 1
C25 C 0.4241(13) 0.3233(17) 0.6140(8) 0.101(7) Uani 0.5 1 d D U . C 2
H25C H 0.461181 0.345741 0.594031 0.121 Uiso 0.5 1 calc R . . C 2
H25D H 0.441486 0.358969 0.634655 0.121 Uiso 0.5 1 calc R . . C 2
C26A C 0.3625(12) 0.3319(15) 0.6275(7) 0.099(6) Uani 0.5 1 d D U . C 1
H26A H 0.329021 0.310727 0.648857 0.118 Uiso 0.5 1 calc R . . C 1
H26B H 0.376721 0.385666 0.625672 0.118 Uiso 0.5 1 calc R . . C 1
C26 C 0.3476(13) 0.307(2) 0.6016(8) 0.115(7) Uani 0.5 1 d D U . C 2
H26C H 0.349945 0.351869 0.590259 0.138 Uiso 0.5 1 calc R . . C 2
H26D H 0.325647 0.264616 0.584038 0.138 Uiso 0.5 1 calc R . . C 2
C27 C 0.3034(17) 0.2863(16) 0.6361(7) 0.122(7) Uani 0.5 1 d D U . C 2
H27A H 0.253781 0.282428 0.631924 0.146 Uiso 0.5 1 calc R . . C 2
H27B H 0.330799 0.325291 0.654759 0.146 Uiso 0.5 1 calc R . . C 2
C27A C 0.3175(14) 0.2921(14) 0.5943(7) 0.107(6) Uani 0.5 1 d D U . C 1
H27C H 0.268171 0.289949 0.595348 0.129 Uiso 0.5 1 calc R . . C 1
H27D H 0.344496 0.321493 0.572479 0.129 Uiso 0.5 1 calc R . . C 1
C28 C 0.2928(13) 0.2121(17) 0.6484(8) 0.124(7) Uani 0.5 1 d D U . C 2
H28A H 0.262693 0.196243 0.671031 0.148 Uiso 0.5 1 calc R . . C 2
H28B H 0.265165 0.173193 0.629645 0.148 Uiso 0.5 1 calc R . . C 2
C28A C 0.3046(12) 0.2141(15) 0.5907(8) 0.109(6) Uani 0.5 1 d D U . C 1
H28C H 0.280810 0.192411 0.567026 0.130 Uiso 0.5 1 calc R . . C 1
H28D H 0.270659 0.181719 0.610225 0.130 Uiso 0.5 1 calc R . . C 1
C29A C 0.3789(12) 0.2179(17) 0.5934(7) 0.100(6) Uani 0.5 1 d D U . C 1
H29A H 0.371110 0.166153 0.592032 0.120 Uiso 0.5 1 calc R . . C 1
H29B H 0.410653 0.246764 0.572512 0.120 Uiso 0.5 1 calc R . . C 1
C29 C 0.3681(14) 0.219(2) 0.6549(7) 0.125(8) Uani 0.5 1 d D U . C 2
H29C H 0.391467 0.251420 0.676568 0.150 Uiso 0.5 1 calc R . . C 2
H29D H 0.361510 0.168983 0.659979 0.150 Uiso 0.5 1 calc R . . C 2
C22 C 0.4958(7) -0.0198(7) 0.7338(3) 0.108(3) Uani 0.5 1 d . U . D 1
H22A H 0.460200 -0.009668 0.720214 0.129 Uiso 1 1 calc R . . D 1
H22B H 0.471036 -0.074675 0.738703 0.129 Uiso 1 1 calc R . . D 1
C23 C 0.5698(9) 0.0064(8) 0.7111(3) 0.115(4) Uani 1 1 d . U . D 1
H23A H 0.557020 -0.017778 0.686886 0.138 Uiso 1 1 calc R . . D 1
H23B H 0.596287 0.061726 0.707707 0.138 Uiso 1 1 calc R . . D 1
C24 C 0.6210(8) -0.0161(7) 0.7314(3) 0.101(3) Uani 1 1 d . U . D 1
H24A H 0.596084 -0.071716 0.732762 0.121 Uiso 1 1 calc R . . D 1
H24B H 0.668914 0.002608 0.717922 0.121 Uiso 1 1 calc R . . D 1
O10 O 0.3428(11) 0.1885(14) 0.6936(6) 0.155(9) Uani 0.5 1 d . U . E 1
H10A H 0.377144 0.184777 0.705838 0.232 Uiso 0.5 1 d R . . E 1
H10B H 0.316054 0.145687 0.682528 0.232 Uiso 0.5 1 d R . . E 1
O11 O 0.3122(10) 0.0547(9) 0.7168(4) 0.120(6) Uani 0.5 1 d . U . F 1
H11A H 0.356173 0.093538 0.721515 0.180 Uiso 0.5 1 d R . . F 1
H11B H 0.302223 0.046088 0.693755 0.180 Uiso 0.5 1 d R . . F 1
O11A O 0.3212(10) 0.0442(11) 0.5559(7) 0.147(8) Uani 0.5 1 d . U . G 1
H11C H 0.366187 0.073624 0.548938 0.220 Uiso 0.5 1 d R . . G 1
H11D H 0.311027 0.038474 0.578768 0.220 Uiso 0.5 1 d R . . G 1
O13A O 0.3117(12) -0.0419(11) 0.5384(7) 0.156(8) Uani 0.5 1 d . U . H 2
H13A H 0.349716 0.003902 0.537351 0.235 Uiso 0.5 1 d R . . H 2
H13B H 0.321026 -0.061838 0.557081 0.235 Uiso 0.5 1 d R . . H 2
O14 O 0.291(5) 0.049(5) 0.644(3) 0.26(4) Uani 0.25 1 d . U . I 2
H14A H 0.313326 0.046357 0.663537 0.394 Uiso 0.25 1 d R . . I 2
H14B H 0.297186 0.035647 0.622337 0.394 Uiso 0.25 1 d R . . I 2
O14A O 0.262(3) 0.006(3) 0.6434(15) 0.137(16) Uani 0.25 1 d . U . J 1
H14C H 0.204574 -0.029179 0.634853 0.206 Uiso 0.25 1 d R . . J 1
H14D H 0.274294 -0.017669 0.624853 0.206 Uiso 0.25 1 d R . . J 1
O15A O 0.4622(4) -0.0656(4) 0.49190(16) 0.0724(18) Uani 1 1 d . U . K 1
H15A H 0.423449 -0.102378 0.502671 0.109 Uiso 1 1 d G . . K 1
H15B H 0.441494 -0.072894 0.470582 0.109 Uiso 1 1 d G . . K 1
O12 O 0.3784(8) 0.0163(9) 0.7322(3) 0.085(4) Uani 0.5 1 d . U . L -2
H12A H 0.400847 0.065341 0.731815 0.127 Uiso 0.5 1 d R . . L -2
H12B H 0.341917 -0.005719 0.747885 0.127 Uiso 0.5 1 d R . . L -2
O10A O 0.3458(16) 0.1390(17) 0.5688(7) 0.196(11) Uani 0.5 1 d . U . M 2
H10C H 0.384551 0.141306 0.557794 0.294 Uiso 0.5 1 d R . . M 2
H10D H 0.330431 0.112476 0.588604 0.294 Uiso 0.5 1 d R . . M 2
O16A O 0.4221(7) -0.0359(7) 0.4913(3) 0.065(3) Uani 0.5 1 d . U . N 2
H16A H 0.465525 0.002320 0.497423 0.097 Uiso 0.5 1 d R . . N 2
H16B H 0.388195 -0.037360 0.506023 0.097 Uiso 0.5 1 d R . . N 2
O12A O 0.3985(8) -0.0121(7) 0.5175(3) 0.067(3) Uani 0.5 1 d . U . O 1
H12C H 0.374057 0.005242 0.529731 0.101 Uiso 0.5 1 d R . . O 1
H12D H 0.446987 0.014982 0.514311 0.101 Uiso 0.5 1 d R . . O 1
N4 N 0.4958(7) -0.0198(7) 0.7338(3) 0.108(3) Uani 0.5 1 d . U . P 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.373(4) 3_665 ?
Dy1 O2 2.373(4) . ?
Dy1 O2 2.373(4) 2_655 ?
Dy1 O5 2.362(4) 2_655 ?
Dy1 O5 2.362(4) . ?
Dy1 O5 2.362(4) 3_665 ?
Dy1 O8 2.549(4) 2_655 ?
Dy1 O8 2.549(5) . ?
Dy1 O8 2.549(4) 3_665 ?
Fe1 O1 1.998(4) 2_655 ?
Fe1 O2 2.038(4) 2_655 ?
Fe1 O3 1.972(5) . ?
Fe1 O9 1.991(5) . ?
Fe1 N1 2.113(6) . ?
Fe1 N3 2.065(5) . ?
Fe2 O4 2.033(5) 2_655 ?
Fe2 O5 2.015(4) 2_655 ?
Fe2 O6 1.985(5) . ?
Fe2 O7 1.951(5) . ?
Fe2 O8 2.094(4) . ?
Fe2 N2 2.027(6) . ?
O1 C7 1.293(8) . ?
O2 N1 1.419(6) . ?
O3 C1 1.346(8) . ?
O4 C20 1.293(8) . ?
O5 N2 1.407(6) . ?
O6 C15 1.334(8) . ?
O7 C14 1.302(7) . ?
O8 N3 1.419(7) . ?
O9 C8 1.328(8) . ?
N1 C7 1.319(7) . ?
N2 C20 1.302(8) . ?
N3 C14 1.313(8) . ?
C1 C2 1.418(9) . ?
C1 C6 1.386(10) . ?
C2 C3 1.374(11) . ?
C3 C4 1.368(12) . ?
C4 C5 1.373(10) . ?
C5AA C15 1.419(10) . ?
C5AA C19 1.395(9) . ?
C5AA C20 1.465(9) . ?
C5 C6 1.412(9) . ?
C6 C7 1.466(9) . ?
C8 C9 1.399(10) . ?
C8 C13 1.410(9) . ?
C9 C10 1.369(10) . ?
C10 C11 1.377(11) . ?
C11 C12 1.377(11) . ?
C12 C13 1.401(9) . ?
C13 C14 1.450(9) . ?
C15 C16 1.406(9) . ?
C16 C17 1.395(11) . ?
C17 C18 1.378(13) . ?
C18 C19 1.381(10) . ?
N5 C25A 1.49(3) . ?
N5 C25 1.46(3) . ?
N5 C29A 1.38(2) . ?
N5 C29 1.40(3) . ?
C25A C26A 1.510(16) . ?
C25 C26 1.500(16) . ?
C26A C27A 1.504(16) . ?
C26 C27 1.494(16) . ?
C27 C28 1.494(16) . ?
C27A C28A 1.487(16) . ?
C28 C29 1.493(16) . ?
C28A C29A 1.488(15) . ?
C22 C22 1.383(19) 5_556 ?
C22 C23 1.572(18) . ?
C23 C24 1.531(18) . ?
C24 C24 1.49(2) 5_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O2 76.99(15) 2_655 3_665 ?
O2 Dy1 O2 76.99(15) 3_665 . ?
O2 Dy1 O2 76.99(15) 2_655 . ?
O2 Dy1 O8 70.73(14) . . ?
O2 Dy1 O8 142.47(14) 2_655 3_665 ?
O2 Dy1 O8 77.55(14) 2_655 . ?
O2 Dy1 O8 70.73(14) 2_655 2_655 ?
O2 Dy1 O8 70.73(14) 3_665 3_665 ?
O2 Dy1 O8 77.55(14) 3_665 2_655 ?
O2 Dy1 O8 142.47(14) 3_665 . ?
O2 Dy1 O8 142.47(13) . 2_655 ?
O2 Dy1 O8 77.55(14) . 3_665 ?
O5 Dy1 O2 130.47(15) . 3_665 ?
O5 Dy1 O2 88.33(15) . . ?
O5 Dy1 O2 130.47(15) 3_665 2_655 ?
O5 Dy1 O2 88.33(15) 2_655 2_655 ?
O5 Dy1 O2 145.27(15) 2_655 3_665 ?
O5 Dy1 O2 130.47(15) 2_655 . ?
O5 Dy1 O2 145.27(15) . 2_655 ?
O5 Dy1 O2 145.27(15) 3_665 . ?
O5 Dy1 O2 88.33(15) 3_665 3_665 ?
O5 Dy1 O5 77.49(16) 2_655 . ?
O5 Dy1 O5 77.49(16) 2_655 3_665 ?
O5 Dy1 O5 77.49(16) 3_665 . ?
O5 Dy1 O8 59.92(14) 2_655 . ?
O5 Dy1 O8 59.91(14) . 3_665 ?
O5 Dy1 O8 67.88(14) 3_665 3_665 ?
O5 Dy1 O8 59.92(14) 3_665 2_655 ?
O5 Dy1 O8 129.20(14) 2_655 3_665 ?
O5 Dy1 O8 129.20(14) 3_665 . ?
O5 Dy1 O8 67.88(14) . . ?
O5 Dy1 O8 67.88(14) 2_655 2_655 ?
O5 Dy1 O8 129.20(14) . 2_655 ?
O8 Dy1 O8 118.61(4) 2_655 . ?
O8 Dy1 O8 118.62(4) 2_655 3_665 ?
O8 Dy1 O8 118.61(4) . 3_665 ?
O1 Fe1 O2 77.13(17) 2_655 2_655 ?
O1 Fe1 N1 96.7(2) 2_655 . ?
O1 Fe1 N3 159.3(2) 2_655 . ?
O2 Fe1 N1 83.6(2) 2_655 . ?
O2 Fe1 N3 88.07(19) 2_655 . ?
O3 Fe1 O1 88.95(19) . 2_655 ?
O3 Fe1 O2 159.31(19) . 2_655 ?
O3 Fe1 O9 89.5(2) . . ?
O3 Fe1 N1 83.0(2) . . ?
O3 Fe1 N3 108.9(2) . . ?
O9 Fe1 O1 85.32(19) . 2_655 ?
O9 Fe1 O2 104.3(2) . 2_655 ?
O9 Fe1 N1 172.1(2) . . ?
O9 Fe1 N3 84.4(2) . . ?
N3 Fe1 N1 95.9(2) . . ?
O4 Fe2 O8 148.65(19) 2_655 . ?
O5 Fe2 O4 76.33(17) 2_655 2_655 ?
O5 Fe2 O8 73.43(17) 2_655 . ?
O5 Fe2 N2 89.8(2) 2_655 . ?
O6 Fe2 O4 87.73(19) . 2_655 ?
O6 Fe2 O5 160.38(18) . 2_655 ?
O6 Fe2 O8 123.53(19) . . ?
O6 Fe2 N2 82.9(2) . . ?
O7 Fe2 O4 103.6(2) . 2_655 ?
O7 Fe2 O5 105.5(2) . 2_655 ?
O7 Fe2 O6 89.2(2) . . ?
O7 Fe2 O8 77.06(18) . . ?
O7 Fe2 N2 151.1(2) . . ?
N2 Fe2 O4 103.8(2) . 2_655 ?
N2 Fe2 O8 84.26(19) . . ?
C7 O1 Fe1 115.6(4) . 3_665 ?
Fe1 O2 Dy1 114.50(19) 3_665 . ?
N1 O2 Dy1 118.1(3) . . ?
N1 O2 Fe1 114.1(3) . 3_665 ?
C1 O3 Fe1 122.3(4) . . ?
C20 O4 Fe2 114.0(4) . 3_665 ?
Fe2 O5 Dy1 109.55(19) 3_665 . ?
N2 O5 Dy1 121.5(3) . . ?
N2 O5 Fe2 114.1(3) . 3_665 ?
C15 O6 Fe2 122.3(4) . . ?
C14 O7 Fe2 115.2(4) . . ?
Fe2 O8 Dy1 100.47(16) . . ?
N3 O8 Dy1 115.6(3) . . ?
N3 O8 Fe2 109.3(3) . . ?
C8 O9 Fe1 132.1(4) . . ?
O2 N1 Fe1 122.5(4) . . ?
C7 N1 Fe1 122.4(4) . . ?
C7 N1 O2 111.4(5) . . ?
O5 N2 Fe2 116.5(4) . . ?
C20 N2 Fe2 127.6(4) . . ?
C20 N2 O5 112.5(5) . . ?
O8 N3 Fe1 115.0(4) . . ?
C14 N3 Fe1 130.6(4) . . ?
C14 N3 O8 113.2(5) . . ?
O3 C1 C2 118.4(6) . . ?
O3 C1 C6 122.7(6) . . ?
C6 C1 C2 118.9(6) . . ?
C3 C2 C1 120.3(7) . . ?
C4 C3 C2 121.0(7) . . ?
C3 C4 C5 119.6(7) . . ?
C15 C5AA C20 122.3(6) . . ?
C19 C5AA C15 119.5(6) . . ?
C19 C5AA C20 118.0(7) . . ?
C4 C5 C6 121.2(8) . . ?
C1 C6 C5 118.9(6) . . ?
C1 C6 C7 124.2(6) . . ?
C5 C6 C7 116.7(6) . . ?
O1 C7 N1 121.2(6) . . ?
O1 C7 C6 118.7(5) . . ?
N1 C7 C6 120.1(6) . . ?
O9 C8 C9 119.2(6) . . ?
O9 C8 C13 122.5(6) . . ?
C9 C8 C13 118.1(6) . . ?
C10 C9 C8 121.9(7) . . ?
C9 C10 C11 120.1(7) . . ?
C10 C11 C12 119.4(7) . . ?
C11 C12 C13 121.7(7) . . ?
C8 C13 C14 122.3(6) . . ?
C12 C13 C8 118.5(6) . . ?
C12 C13 C14 119.0(6) . . ?
O7 C14 N3 119.8(6) . . ?
O7 C14 C13 117.8(6) . . ?
N3 C14 C13 122.4(6) . . ?
O6 C15 C5AA 123.5(6) . . ?
O6 C15 C16 118.6(7) . . ?
C16 C15 C5AA 117.9(6) . . ?
C17 C16 C15 120.3(8) . . ?
C18 C17 C16 121.9(7) . . ?
C17 C18 C19 118.0(7) . . ?
C18 C19 C5AA 122.3(8) . . ?
O4 C20 N2 120.4(6) . . ?
O4 C20 C5AA 120.6(6) . . ?
N2 C20 C5AA 119.0(6) . . ?
C29A N5 C25A 120.8(16) . . ?
C29 N5 C25 112.6(19) . . ?
N5 C25A C26A 107(2) . . ?
N5 C25 C26 107(2) . . ?
C27A C26A C25A 118(2) . . ?
C27 C26 C25 103(2) . . ?
C26 C27 C28 108(2) . . ?
C28A C27A C26A 113(2) . . ?
C29 C28 C27 109(2) . . ?
C27A C28A C29A 108(2) . . ?
N5 C29A C28A 112.5(19) . . ?
N5 C29 C28 111.9(19) . . ?
C22 C22 C23 108.0(9) 5_556 . ?
C24 C23 C22 108.9(10) . . ?
C24 C24 C23 110.5(8) 5_556 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ata_737b
_database_code_depnum_ccdc_archive 'CCDC 1873578'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Institute of Inorganic Chemistry Johannes Gutenberg-University of Mainz
Germany
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(C63 H39 Fe6 Gd1 N9 O27), 1.5(C5 H11 N), 15.75(H2 O), 3(C5 H12 N), 3(H0.5 O0.5), 3(H O0.25)'
_chemical_formula_sum            'C85.50 H127.50 Fe6 Gd N13.50 O45'
_chemical_formula_weight         2556.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   20.306(2)
_cell_length_b                   20.306(2)
_cell_length_c                   36.6668(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13094(3)
_cell_formula_units_Z            3.99996
_cell_measurement_reflns_used    48829
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.509
_cell_measurement_theta_min      2.081
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_correction_T_min  0.7999
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
   0   0  -1  0.1118
   0   0   1  0.1202
   0   1   0  0.0630
   0  -1   0  0.0630
   3  -1   0  0.0608
  -3   1   0  0.0595
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5260
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            48829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.509
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      120
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
 119 frames, detector distance = 90 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9052
_reflns_number_total             10867
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10867
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+42.5039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1870
_refine_special_details          SQUEEZE
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 0.000 -0.003 2698 273 ' 27 (H2 O)'
2 0.333 0.667 0.132 62 7 ' '
3 0.333 0.667 0.632 62 7 ' '
4 0.667 0.333 0.368 62 7 ' '
5 0.667 0.333 0.868 62 7 ' '
_platon_squeeze_details          
;
Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
Spek, A.L. (2009). Acta Cryst. D65, 148-155.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H,H)
  groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{N4, C22}
3. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O10A)
\\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(O12A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27B) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C29B)
\\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C25A) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O13A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq, Uanis(O14A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N4) = Uanis(C22)
4. Others
 Fixed Sof: H2(0.5) H5(0.5) C22(0.5) H22B(0.5) N4(0.5) H23A(0.5) H23B(0.5)
 H23C(0.5) H23D(0.5) H5BC(0.6) H5BD(0.6) H5AA(0.4) H5AB(0.4) C25(0.6) H25A(0.6)
 H25B(0.6) C26(0.6) H26A(0.6) H26B(0.6) C27(0.6) H27A(0.6) H27B(0.6) C29(0.6)
 H29A(0.6) H29B(0.6) C28(0.6) H28A(0.6) H28B(0.6) C29B(0.4) H29C(0.4) H29D(0.4)
 C27B(0.4) H27C(0.4) H27D(0.4) C28B(0.4) H28C(0.4) H28D(0.4) O16A(0.5)
 H16D(0.25) H16E(0.25) O16(0.5) H16A(0.5) H16B(0.5) O12(0.5) H12A(0.5)
 H12B(0.5) O11(0.5) H11D(0.5) H11E(0.5) O10(0.6) H10A(0.6) H10B(0.6) O10A(0.4)
 H10C(0.4) H10D(0.4) O11A(0.5) H11A(0.5) H11B(0.5) O12A(0.5) H11C(0.5)
 H16C(0.5) O13(0.25) H13A(0.5) H13B(0.5) O13A(0.25) H13C(0.25) H13D(0.25)
 O14(0.25) H14A(0.25) H14B(0.25) O14A(0.25) H14C(0.25) H14D(0.25) C25A(0.4)
 H25C(0.4) H25D(0.4) C26A(0.4) H26C(0.4) H26D(0.4)
5.a Riding coordinates:
 O15(H15A,H15B), O16A(H16D,H16E), O16(H16A,H16B), O12(H12A,H12B), O11(H11D,
 H11E), O10(H10A,H10B), O10A(H10C,H10D), O11A(H11A,H11B), O12A(H11C,H16C),
 O13(H13A,H13B), O13A(H13C,H13D), O14(H14A,H14B), O14A(H14C,H14D)
5.b Ternary CH refined with riding coordinates:
 O2(H2), O5(H5)
5.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C23(H23C,H23D), C24(H24A,H24B), N5(H5BC,H5BD),
  N5(H5AA,H5AB), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B),
  C28(H28A,H28B), C29B(H29C,H29D), C27B(H27C,H27D), C28B(H28C,H28D), C25A(H25C,
 H25D), C26A(H26C,H26D)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5A), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20)
;
_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
Gd1 Gd 0.666667 0.333333 0.63445(2) 0.02476(11) Uani 1 3 d S T P . .
Fe1 Fe 0.66615(4) 0.19927(4) 0.69836(2) 0.02972(15) Uani 1 1 d . . . . .
Fe2 Fe 0.62695(4) 0.17866(3) 0.56860(2) 0.02708(15) Uani 1 1 d . . . . .
O1 O 0.81801(19) 0.41260(18) 0.74080(8) 0.0331(7) Uani 1 1 d . . . . .
O2 O 0.76191(18) 0.36083(18) 0.67936(8) 0.0286(6) Uani 1 1 d . . . . .
H2 H 0.798631 0.364877 0.667036 0.034 Uiso 0.5 1 calc R . . . .
O3 O 0.72696(19) 0.17487(19) 0.73228(8) 0.0351(7) Uani 1 1 d . . . . .
O4 O 0.80787(18) 0.38134(18) 0.52567(8) 0.0315(6) Uani 1 1 d . . . . .
O5 O 0.75568(17) 0.34214(16) 0.58907(7) 0.0272(6) Uani 1 1 d . . . . .
H5 H 0.786930 0.335635 0.601314 0.033 Uiso 0.5 1 calc R . . . .
O6 O 0.67760(19) 0.14213(18) 0.53464(8) 0.0337(7) Uani 1 1 d . . . . .
O7 O 0.53795(19) 0.07404(19) 0.57155(8) 0.0353(7) Uani 1 1 d . . . . .
O8 O 0.69296(18) 0.22404(17) 0.64299(8) 0.0292(6) Uani 1 1 d . . . . .
O9 O 0.6257(2) 0.09867(18) 0.67645(8) 0.0386(8) Uani 1 1 d . . . . .
N1 N 0.7521(2) 0.3076(2) 0.70601(10) 0.0313(7) Uani 1 1 d . . . . .
N2 N 0.7301(2) 0.2834(2) 0.56288(9) 0.0292(7) Uani 1 1 d . . . . .
N3 N 0.6471(2) 0.1586(2) 0.62169(9) 0.0293(7) Uani 1 1 d . . . . .
C1 C 0.7835(3) 0.3396(3) 0.73720(11) 0.0312(9) Uani 1 1 d . . . . .
C2 C 0.7803(3) 0.2912(3) 0.76779(12) 0.0347(9) Uani 1 1 d . . . . .
C3 C 0.8058(3) 0.3252(3) 0.80184(13) 0.0432(11) Uani 1 1 d . . . . .
H3 H 0.819985 0.377127 0.804833 0.052 Uiso 1 1 calc R . . . .
C4 C 0.8109(4) 0.2860(3) 0.83116(13) 0.0523(14) Uani 1 1 d . . . . .
H4 H 0.828241 0.310310 0.854115 0.063 Uiso 1 1 calc R . . . .
C5 C 0.7900(4) 0.2090(4) 0.82663(14) 0.0514(14) Uani 1 1 d . . . . .
H5A H 0.795087 0.181644 0.846388 0.062 Uiso 1 1 calc R . . . .
C6 C 0.7620(3) 0.1733(3) 0.79347(13) 0.0433(11) Uani 1 1 d . . . . .
H6 H 0.746836 0.120999 0.790995 0.052 Uiso 1 1 calc R . . . .
C7 C 0.7556(3) 0.2126(3) 0.76335(12) 0.0351(10) Uani 1 1 d . . . . .
C8 C 0.6142(3) 0.0963(3) 0.64152(12) 0.0329(9) Uani 1 1 d . . . . .
C9 C 0.5606(3) 0.0218(3) 0.62547(12) 0.0334(9) Uani 1 1 d . . . . .
C10 C 0.5431(3) -0.0434(3) 0.64552(13) 0.0388(10) Uani 1 1 d . . . . .
H10 H 0.569761 -0.038615 0.667553 0.047 Uiso 1 1 calc R . . . .
C11 C 0.4880(3) -0.1147(3) 0.63406(13) 0.0405(11) Uani 1 1 d . . . . .
H11 H 0.478261 -0.158647 0.647488 0.049 Uiso 1 1 calc R . . . .
C12 C 0.4472(3) -0.1212(3) 0.60282(14) 0.0415(11) Uani 1 1 d . . . . .
H12 H 0.406937 -0.169591 0.595494 0.050 Uiso 1 1 calc R . . . .
C13 C 0.4649(3) -0.0570(3) 0.58201(13) 0.0401(11) Uani 1 1 d . . . . .
H13 H 0.436995 -0.062450 0.560327 0.048 Uiso 1 1 calc R . . . .
C14 C 0.5227(3) 0.0152(3) 0.59230(12) 0.0340(9) Uani 1 1 d . . . . .
C15 C 0.7613(2) 0.3097(3) 0.53086(11) 0.0291(8) Uani 1 1 d . . . . .
C16 C 0.7462(3) 0.2579(3) 0.49993(12) 0.0353(9) Uani 1 1 d . . . . .
C17 C 0.7728(3) 0.2904(3) 0.46552(13) 0.0442(12) Uani 1 1 d . . . . .
H17 H 0.794743 0.343785 0.462594 0.053 Uiso 1 1 calc R . . . .
C18 C 0.7677(4) 0.2466(4) 0.43593(14) 0.0566(17) Uani 1 1 d . . . . .
H18 H 0.786114 0.269767 0.412829 0.068 Uiso 1 1 calc R . . . .
C19 C 0.7360(3) 0.1690(3) 0.43976(14) 0.0512(14) Uani 1 1 d . . . . .
H19 H 0.733490 0.139014 0.419350 0.061 Uiso 1 1 calc R . . . .
C20 C 0.7079(3) 0.1345(3) 0.47316(14) 0.0442(12) Uani 1 1 d . . . . .
H20 H 0.686858 0.081166 0.475576 0.053 Uiso 1 1 calc R . . . .
C21 C 0.7101(3) 0.1782(3) 0.50379(12) 0.0349(9) Uani 1 1 d . . . . .
C22 C 0.4832(4) -0.0169(5) 0.7330(2) 0.086(2) Uani 0.5 1 d . . . A 1
H22A H 0.454864 -0.072882 0.735799 0.103 Uiso 1 1 calc R . . A 1
H22B H 0.530942 -0.002514 0.719720 0.103 Uiso 0.5 1 calc R . . A 1
N4 N 0.4832(4) -0.0169(5) 0.7330(2) 0.086(2) Uani 0.5 1 d . . . A 2
C23 C 0.4359(5) 0.0077(5) 0.7113(2) 0.088(3) Uani 1 1 d . . . . .
H23A H 0.424563 -0.016831 0.686983 0.106 Uiso 0.5 1 calc R . . A 1
H23B H 0.464874 0.063441 0.707717 0.106 Uiso 0.5 1 calc R . . A 1
H23C H 0.424563 -0.016831 0.686983 0.106 Uiso 0.5 1 calc R . . A 2
H23D H 0.464874 0.063441 0.707717 0.106 Uiso 0.5 1 calc R . . A 2
C24 C 0.3615(5) -0.0147(4) 0.7314(2) 0.075(2) Uani 1 1 d . . . . .
H24A H 0.333146 0.005705 0.718058 0.090 Uiso 1 1 calc R . . . .
H24B H 0.329568 -0.070820 0.731963 0.090 Uiso 1 1 calc R . . . .
O15 O 0.4718(2) -0.0646(2) 0.49195(10) 0.0500(10) Uani 1 1 d . . . B -1
H15A H 0.473233 -0.051165 0.469295 0.075 Uiso 1 1 d R . . B -1
H15B H 0.475323 -0.105425 0.493725 0.075 Uiso 1 1 d R . . B -1
N5 N 0.8334(3) 0.2470(3) 0.62330(16) 0.0566(13) Uani 1 1 d . . . . .
H5BC H 0.838290 0.225976 0.644336 0.068 Uiso 0.6 1 calc R . . C 2
H5BD H 0.789509 0.248619 0.624482 0.068 Uiso 0.6 1 calc R . . C 2
H5AA H 0.786227 0.241557 0.624774 0.068 Uiso 0.4 1 calc R . . D 1
H5AB H 0.841848 0.233545 0.600847 0.068 Uiso 0.4 1 calc R . . D 1
C25 C 0.8991(7) 0.3248(8) 0.6188(4) 0.060(3) Uani 0.6 1 d . U . E 2
H25A H 0.895003 0.359196 0.636647 0.072 Uiso 0.6 1 calc R . . E 2
H25B H 0.898160 0.343543 0.594045 0.072 Uiso 0.6 1 calc R . . E 2
C26 C 0.9732(8) 0.3262(9) 0.6245(5) 0.073(4) Uani 0.6 1 d . U . E 2
H26A H 0.973827 0.300815 0.647462 0.087 Uiso 0.6 1 calc R . . E 2
H26B H 1.017472 0.378425 0.623744 0.087 Uiso 0.6 1 calc R . . E 2
C27 C 0.9683(9) 0.2792(10) 0.5903(4) 0.082(4) Uani 0.6 1 d . U . E 2
H27A H 0.966460 0.307031 0.568517 0.099 Uiso 0.6 1 calc R . . E 2
H27B H 1.015677 0.276761 0.588801 0.099 Uiso 0.6 1 calc R . . E 2
C29 C 0.8313(9) 0.2034(10) 0.5936(4) 0.086(4) Uani 0.6 1 d . U . E 2
H29A H 0.820572 0.223688 0.571233 0.104 Uiso 0.6 1 calc R . . E 2
H29B H 0.789351 0.150511 0.597004 0.104 Uiso 0.6 1 calc R . . E 2
C28 C 0.9050(8) 0.2030(10) 0.5886(5) 0.091(4) Uani 0.6 1 d . U . E 2
H28A H 0.910052 0.171836 0.607998 0.109 Uiso 0.6 1 calc R . . E 2
H28B H 0.904762 0.180128 0.564765 0.109 Uiso 0.6 1 calc R . . E 2
C29B C 0.8522(13) 0.2113(14) 0.6540(6) 0.080(5) Uani 0.4 1 d . U . E 1
H29C H 0.808387 0.160175 0.658997 0.097 Uiso 0.4 1 calc R . . E 1
H29D H 0.862521 0.242601 0.676267 0.097 Uiso 0.4 1 calc R . . E 1
C27B C 0.9848(15) 0.2829(15) 0.6374(7) 0.096(7) Uani 0.4 1 d . U . E 1
H27C H 0.992152 0.315892 0.658734 0.115 Uiso 0.4 1 calc R . . E 1
H27D H 1.031936 0.280626 0.634000 0.115 Uiso 0.4 1 calc R . . E 1
C28B C 0.9201(13) 0.2049(14) 0.6447(7) 0.086(6) Uani 0.4 1 d . U . E 1
H28C H 0.909629 0.172543 0.622866 0.104 Uiso 0.4 1 calc R . . E 1
H28D H 0.932766 0.181523 0.665214 0.104 Uiso 0.4 1 calc R . . E 1
O16A O 0.5899(5) -0.0130(4) 0.5173(2) 0.0477(17) Uani 0.5 1 d . . . F 1
H16D H 0.616995 0.035054 0.522751 0.071 Uiso 0.25 1 d R . . F 1
H16E H 0.559505 -0.035896 0.535301 0.071 Uiso 0.25 1 d R . . F 1
O16 O 0.5448(5) -0.0347(4) 0.4920(2) 0.0487(18) Uani 0.5 1 d . . . G 2
H16A H 0.518655 -0.047182 0.471876 0.073 Uiso 0.5 1 d R . . G 2
H16B H 0.581215 0.012138 0.494576 0.073 Uiso 0.5 1 d R . . G 2
O12 O 0.6364(6) 0.0127(6) 0.7347(2) 0.067(2) Uani 0.5 1 d . U . H 1
H12A H 0.684739 0.028160 0.733023 0.101 Uiso 0.5 1 d R . . H 1
H12B H 0.632839 0.038970 0.716883 0.101 Uiso 0.5 1 d R . . H 1
O11 O 0.7440(7) 0.0562(7) 0.7129(3) 0.088(3) Uani 0.5 1 d . U . I 2
H11D H 0.738336 0.094483 0.719113 0.132 Uiso 0.5 1 d R . . I 2
H11E H 0.755236 0.067573 0.689993 0.132 Uiso 0.5 1 d R . . I 2
O10 O 0.8451(7) 0.1829(8) 0.6937(3) 0.120(4) Uani 0.6 1 d . U . J 2
H10A H 0.807429 0.180398 0.706177 0.180 Uiso 0.6 1 d R . . J 2
H10B H 0.823449 0.152548 0.675337 0.180 Uiso 0.6 1 d R . . J 2
O10A O 0.8029(11) 0.1455(12) 0.5648(5) 0.113(6) Uani 0.4 1 d . U . K 1
H10C H 0.763765 0.145271 0.555033 0.169 Uiso 0.4 1 d R . . K 1
H10D H 0.790805 0.113601 0.582793 0.169 Uiso 0.4 1 d R . . K 1
O11A O 0.7264(11) 0.0410(11) 0.5559(6) 0.154(7) Uani 0.5 1 d . U . L 2
H11A H 0.711782 0.072853 0.549260 0.231 Uiso 0.5 1 d R . . L 2
H11B H 0.741422 0.055173 0.578161 0.231 Uiso 0.5 1 d R . . L 2
O12A O 0.6332(11) -0.0447(9) 0.5279(5) 0.126(6) Uani 0.5 1 d . U . M 2
H11C H 0.672133 -0.009189 0.539543 0.189 Uiso 0.5 1 d R . . M 2
H16C H 0.599903 -0.041529 0.514183 0.189 Uiso 0.5 1 d R . . M 2
O13 O 0.8220(15) 0.0764(17) 0.7288(7) 0.106(8) Uani 0.25 1 d . U . N 1
H13A H 0.804346 0.059265 0.707143 0.159 Uiso 0.5 1 d R . . N 1
H13B H 0.799266 0.103045 0.729873 0.159 Uiso 0.5 1 d R . . N 1
O13A O 0.6615(15) -0.0386(12) 0.5556(7) 0.085(7) Uani 0.25 1 d . U . O 1
H13C H 0.665152 0.004902 0.550385 0.128 Uiso 0.25 1 d R . . O 1
H13D H 0.629162 -0.059778 0.571585 0.128 Uiso 0.25 1 d R . . O 1
O14 O 0.7811(19) 0.095(2) 0.6384(8) 0.123(10) Uani 0.25 1 d . U . P 2
H14A H 0.742415 0.096662 0.647740 0.184 Uiso 0.25 1 d R . . P 2
H14B H 0.775955 0.050342 0.636070 0.184 Uiso 0.25 1 d R . . P 2
O14A O 0.749(2) 0.005(2) 0.6443(12) 0.171(16) Uani 0.25 1 d . U . Q 1
H14C H 0.727728 -0.005728 0.622826 0.256 Uiso 0.25 1 d R . . Q 1
H14D H 0.721608 0.006892 0.666655 0.256 Uiso 0.25 1 d R . . Q 1
C25A C 0.8956(15) 0.3220(16) 0.6364(7) 0.074(6) Uani 0.4 1 d . U . E 1
H25C H 0.905940 0.322688 0.662837 0.089 Uiso 0.4 1 calc R . . E 1
H25D H 0.887983 0.364946 0.629788 0.089 Uiso 0.4 1 calc R . . E 1
C26A C 0.9710(15) 0.3150(15) 0.6057(7) 0.076(6) Uani 0.4 1 d . U . E 1
H26C H 0.949301 0.279523 0.584869 0.091 Uiso 0.4 1 calc R . . E 1
H26D H 1.014348 0.364583 0.598159 0.091 Uiso 0.4 1 calc R . . E 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
Gd1 O2 2.384(3) . ?
Gd1 O2 2.384(3) 3_665 ?
Gd1 O2 2.384(3) 2_655 ?
Gd1 O5 2.397(3) . ?
Gd1 O5 2.397(3) 2_655 ?
Gd1 O5 2.397(3) 3_665 ?
Gd1 O8 2.548(3) . ?
Gd1 O8 2.548(3) 3_665 ?
Gd1 O8 2.548(3) 2_655 ?
Fe1 O1 2.036(3) 3_665 ?
Fe1 O2 2.012(3) 3_665 ?
Fe1 O3 1.982(3) . ?
Fe1 O8 2.097(3) . ?
Fe1 O9 1.953(3) . ?
Fe1 N1 2.031(4) . ?
Fe2 O4 2.007(3) 3_665 ?
Fe2 O5 2.028(3) 3_665 ?
Fe2 O6 1.980(3) . ?
Fe2 O7 1.988(3) . ?
Fe2 N2 2.122(4) . ?
Fe2 N3 2.071(4) . ?
O1 C1 1.291(6) . ?
O2 H2 0.8400 . ?
O2 N1 1.396(5) . ?
O3 C7 1.333(6) . ?
O4 C15 1.293(5) . ?
O5 H5 0.8400 . ?
O5 N2 1.412(4) . ?
O6 C21 1.330(6) . ?
O7 C14 1.317(6) . ?
O8 N3 1.416(5) . ?
O9 C8 1.298(5) . ?
N1 C1 1.312(6) . ?
N2 C15 1.314(5) . ?
N3 C8 1.315(6) . ?
C1 C2 1.471(6) . ?
C2 C3 1.395(6) . ?
C2 C7 1.424(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(9) . ?
C5 H5A 0.9500 . ?
C5 C6 1.384(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.407(6) . ?
C8 C9 1.475(6) . ?
C9 C10 1.397(6) . ?
C9 C14 1.409(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(7) . ?
C15 C16 1.471(6) . ?
C16 C17 1.401(7) . ?
C16 C21 1.410(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.418(6) . ?
C22 C22 1.381(14) 5_556 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.510(13) . ?
N4 C23 1.510(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.532(12) . ?
C24 C24 1.461(15) 5_556 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O15 H15A 0.8699 . ?
O15 H15B 0.8703 . ?
N5 H5BC 0.9100 . ?
N5 H5BD 0.9100 . ?
N5 H5AA 0.9100 . ?
N5 H5AB 0.9100 . ?
N5 C25 1.482(14) . ?
N5 C29 1.390(14) . ?
N5 C29B 1.49(2) . ?
N5 C25A 1.49(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.50(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.55(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.44(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.511(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C28B 1.49(3) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.49(3) . ?
C27B C26A 1.43(3) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
O16A H16D 0.8703 . ?
O16A H16E 0.8624 . ?
O16 H16A 0.8700 . ?
O16 H16B 0.8699 . ?
O16 H16C 1.4443 . ?
O12 O12 1.206(18) 5_556 ?
O12 H12A 0.8702 . ?
O12 H12B 0.8702 . ?
O11 H11D 0.8701 . ?
O11 H11E 0.8704 . ?
O10 H10A 0.8699 . ?
O10 H10B 0.8698 . ?
O10A H10C 0.8699 . ?
O10A H10D 0.8702 . ?
O11A H11A 0.8704 . ?
O11A H11B 0.8701 . ?
O11A H11C 1.2200 . ?
O12A H11C 0.8703 . ?
O12A H16C 0.8699 . ?
O13 H13A 0.8701 . ?
O13 H13B 0.8698 . ?
O13A H13C 0.8701 . ?
O13A H13D 0.8229 . ?
O14 H14A 0.8702 . ?
O14 H14B 0.8700 . ?
O14A H14C 0.8700 . ?
O14A H14D 0.9995 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.96(4) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O2 77.55(11) . 3_665 ?
O2 Gd1 O2 77.55(11) . 2_655 ?
O2 Gd1 O2 77.55(11) 3_665 2_655 ?
O2 Gd1 O5 88.21(10) . . ?
O2 Gd1 O5 88.21(10) 2_655 2_655 ?
O2 Gd1 O5 145.28(10) 2_655 . ?
O2 Gd1 O5 130.37(10) 3_665 . ?
O2 Gd1 O5 145.28(10) . 3_665 ?
O2 Gd1 O5 145.28(10) 3_665 2_655 ?
O2 Gd1 O5 88.21(10) 3_665 3_665 ?
O2 Gd1 O5 130.37(10) 2_655 3_665 ?
O2 Gd1 O5 130.37(10) . 2_655 ?
O2 Gd1 O8 67.69(10) . . ?
O2 Gd1 O8 67.69(10) 2_655 2_655 ?
O2 Gd1 O8 67.69(10) 3_665 3_665 ?
O2 Gd1 O8 59.72(10) 3_665 . ?
O2 Gd1 O8 128.99(10) . 3_665 ?
O2 Gd1 O8 59.72(10) . 2_655 ?
O2 Gd1 O8 59.72(10) 2_655 3_665 ?
O2 Gd1 O8 128.99(10) 3_665 2_655 ?
O2 Gd1 O8 128.99(10) 2_655 . ?
O5 Gd1 O5 77.12(11) . 2_655 ?
O5 Gd1 O5 77.12(10) 3_665 . ?
O5 Gd1 O5 77.12(11) 3_665 2_655 ?
O5 Gd1 O8 77.75(9) 2_655 3_665 ?
O5 Gd1 O8 142.80(9) . 3_665 ?
O5 Gd1 O8 70.84(10) . . ?
O5 Gd1 O8 77.76(10) 3_665 . ?
O5 Gd1 O8 142.80(9) 3_665 2_655 ?
O5 Gd1 O8 70.83(10) 3_665 3_665 ?
O5 Gd1 O8 77.75(10) . 2_655 ?
O5 Gd1 O8 70.83(10) 2_655 2_655 ?
O5 Gd1 O8 142.80(9) 2_655 . ?
O8 Gd1 O8 118.51(3) . 3_665 ?
O8 Gd1 O8 118.51(3) . 2_655 ?
O8 Gd1 O8 118.51(3) 2_655 3_665 ?
O1 Fe1 O8 149.15(13) 3_665 . ?
O2 Fe1 O1 76.50(12) 3_665 3_665 ?
O2 Fe1 O8 73.53(12) 3_665 . ?
O2 Fe1 N1 90.44(14) 3_665 . ?
O3 Fe1 O1 87.56(13) . 3_665 ?
O3 Fe1 O2 160.89(13) . 3_665 ?
O3 Fe1 O8 123.23(13) . . ?
O3 Fe1 N1 83.03(15) . . ?
O9 Fe1 O1 104.10(15) . 3_665 ?
O9 Fe1 O2 104.77(14) . 3_665 ?
O9 Fe1 O3 89.14(14) . . ?
O9 Fe1 O8 77.03(13) . . ?
O9 Fe1 N1 150.89(16) . . ?
N1 Fe1 O1 103.53(14) . 3_665 ?
N1 Fe1 O8 83.94(13) . . ?
O4 Fe2 O5 77.05(12) 3_665 3_665 ?
O4 Fe2 N2 96.68(14) 3_665 . ?
O4 Fe2 N3 159.61(14) 3_665 . ?
O5 Fe2 N2 84.22(13) 3_665 . ?
O5 Fe2 N3 88.05(13) 3_665 . ?
O6 Fe2 O4 88.61(13) . 3_665 ?
O6 Fe2 O5 159.42(13) . 3_665 ?
O6 Fe2 O7 89.93(14) . . ?
O6 Fe2 N2 82.86(14) . . ?
O6 Fe2 N3 109.09(14) . . ?
O7 Fe2 O4 85.62(13) . 3_665 ?
O7 Fe2 O5 103.39(13) . 3_665 ?
O7 Fe2 N2 172.37(15) . . ?
O7 Fe2 N3 84.39(14) . . ?
N3 Fe2 N2 95.55(14) . . ?
C1 O1 Fe1 113.7(3) . 2_655 ?
Gd1 O2 H2 103.2 . . ?
Fe1 O2 Gd1 109.13(13) 2_655 . ?
Fe1 O2 H2 103.2 2_655 . ?
N1 O2 Gd1 121.2(2) . . ?
N1 O2 Fe1 114.5(2) . 2_655 ?
N1 O2 H2 103.2 . . ?
C7 O3 Fe1 122.7(3) . . ?
C15 O4 Fe2 114.9(3) . 2_655 ?
Gd1 O5 H5 102.6 . . ?
Fe2 O5 Gd1 114.00(13) 2_655 . ?
Fe2 O5 H5 102.6 2_655 . ?
N2 O5 Gd1 117.7(2) . . ?
N2 O5 Fe2 114.5(2) . 2_655 ?
N2 O5 H5 102.6 . . ?
C21 O6 Fe2 122.4(3) . . ?
C14 O7 Fe2 132.6(3) . . ?
Fe1 O8 Gd1 100.69(11) . . ?
N3 O8 Gd1 115.0(2) . . ?
N3 O8 Fe1 109.8(2) . . ?
C8 O9 Fe1 114.7(3) . . ?
O2 N1 Fe1 117.0(3) . . ?
C1 N1 Fe1 126.8(3) . . ?
C1 N1 O2 112.4(4) . . ?
O5 N2 Fe2 122.7(2) . . ?
C15 N2 Fe2 122.0(3) . . ?
C15 N2 O5 111.4(3) . . ?
O8 N3 Fe2 115.9(3) . . ?
C8 N3 Fe2 130.8(3) . . ?
C8 N3 O8 112.1(3) . . ?
O1 C1 N1 120.5(4) . . ?
O1 C1 C2 120.4(4) . . ?
N1 C1 C2 119.1(4) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C7 119.5(4) . . ?
C7 C2 C1 122.3(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.1(5) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(5) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(5) . . ?
C7 C6 H6 119.3 . . ?
O3 C7 C2 123.4(4) . . ?
O3 C7 C6 118.8(5) . . ?
C6 C7 C2 117.8(4) . . ?
O9 C8 N3 121.0(4) . . ?
O9 C8 C9 117.3(4) . . ?
N3 C8 C9 121.7(4) . . ?
C10 C9 C8 118.0(4) . . ?
C10 C9 C14 119.7(4) . . ?
C14 C9 C8 122.1(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.1(5) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(5) . . ?
C14 C13 H13 119.3 . . ?
O7 C14 C9 122.9(4) . . ?
O7 C14 C13 119.3(4) . . ?
C13 C14 C9 117.8(4) . . ?
O4 C15 N2 121.5(4) . . ?
O4 C15 C16 117.7(4) . . ?
N2 C15 C16 120.8(4) . . ?
C17 C16 C15 117.6(4) . . ?
C17 C16 C21 119.2(4) . . ?
C21 C16 C15 123.1(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
O6 C21 C16 123.2(4) . . ?
O6 C21 C20 118.5(5) . . ?
C16 C21 C20 118.3(4) . . ?
C22 C22 H22A 109.5 5_556 . ?
C22 C22 H22B 109.5 5_556 . ?
C22 C22 C23 110.7(6) 5_556 . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C22 C23 C24 110.1(6) . . ?
N4 C23 H23C 109.6 . . ?
N4 C23 H23D 109.6 . . ?
N4 C23 C24 110.1(6) . . ?
H23A C23 H23B 108.1 . . ?
H23C C23 H23D 108.1 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C24 C23 H23C 109.6 . . ?
C24 C23 H23D 109.6 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C24 C24 C23 111.0(5) 5_556 . ?
C24 C24 H24A 109.4 5_556 . ?
C24 C24 H24B 109.4 5_556 . ?
H24A C24 H24B 108.0 . . ?
H15A O15 H15B 111.3 . . ?
H5BC N5 H5BD 108.4 . . ?
H5AA N5 H5AB 111.2 . . ?
C25 N5 H5BC 110.0 . . ?
C25 N5 H5BD 110.0 . . ?
C29 N5 H5BC 110.0 . . ?
C29 N5 H5BD 110.0 . . ?
C29 N5 C25 108.5(10) . . ?
C29B N5 H5AA 114.0 . . ?
C29B N5 H5AB 114.0 . . ?
C29B N5 C25A 87.7(14) . . ?
C25A N5 H5AA 114.0 . . ?
C25A N5 H5AB 114.0 . . ?
N5 C25 H25A 109.4 . . ?
N5 C25 H25B 109.4 . . ?
N5 C25 C26 111.3(11) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 112.4 . . ?
C25 C26 H26B 112.4 . . ?
C25 C26 C27 96.9(13) . . ?
H26A C26 H26B 109.9 . . ?
C27 C26 H26A 112.4 . . ?
C27 C26 H26B 112.4 . . ?
C26 C27 H27A 108.2 . . ?
C26 C27 H27B 108.2 . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 C26 116.5(12) . . ?
C28 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
N5 C29 H29A 109.1 . . ?
N5 C29 H29B 109.1 . . ?
N5 C29 C28 112.5(12) . . ?
H29A C29 H29B 107.8 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C27 C28 C29 110.1(13) . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N5 C29B H29C 109.6 . . ?
N5 C29B H29D 109.6 . . ?
N5 C29B C28B 110.1(16) . . ?
H29C C29B H29D 108.2 . . ?
C28B C29B H29C 109.6 . . ?
C28B C29B H29D 109.6 . . ?
H27C C27B H27D 108.0 . . ?
C28B C27B H27C 109.4 . . ?
C28B C27B H27D 109.4 . . ?
C26A C27B H27C 109.4 . . ?
C26A C27B H27D 109.4 . . ?
C26A C27B C28B 111(2) . . ?
C29B C28B C27B 108(2) . . ?
C29B C28B H28C 110.1 . . ?
C29B C28B H28D 110.1 . . ?
C27B C28B H28C 110.1 . . ?
C27B C28B H28D 110.1 . . ?
H28C C28B H28D 108.4 . . ?
H16D O16A H16E 108.1 . . ?
H16A O16 H16B 118.1 . . ?
H16A O16 H16C 147.1 . . ?
H16B O16 H16C 76.6 . . ?
O12 O12 H12A 100.5 5_556 . ?
O12 O12 H12B 153.5 5_556 . ?
H12A O12 H12B 98.6 . . ?
H11D O11 H11E 98.7 . . ?
H10A O10 H10B 104.3 . . ?
H10C O10A H10D 112.9 . . ?
H11A O11A H11B 102.0 . . ?
H11A O11A H11C 89.0 . . ?
H11B O11A H11C 139.3 . . ?
H11C O12A H16C 129.8 . . ?
H13A O13 H13B 92.8 . . ?
H13C O13A H13D 109.1 . . ?
H14A O14 H14B 115.8 . . ?
H14C O14A H14D 122.7 . . ?
N5 C25A H25C 113.3 . . ?
N5 C25A H25D 113.3 . . ?
N5 C25A C26A 92.0(15) . . ?
H25C C25A H25D 110.6 . . ?
C26A C25A H25C 113.3 . . ?
C26A C25A H25D 113.3 . . ?
C27B C26A C25A 84.5(19) . . ?
C27B C26A H26C 114.6 . . ?
C27B C26A H26D 114.6 . . ?
C25A C26A H26C 114.6 . . ?
C25A C26A H26D 114.6 . . ?
H26C C26A H26D 111.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ata742a
_database_code_depnum_ccdc_archive 'CCDC 1873577'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Institute of Inorganic Chemistry Johannes Gutenberg-University of Mainz
Germany
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2019-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(C63 H39 Fe6 N9 O27 Y1), 19.25(H2 O), 3(C5 H12 N), 1.5(C5 H11 N)'
_chemical_formula_sum            'C85.50 H130 Fe6 N13.50 O46.25 Y'
_chemical_formula_weight         2511.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   20.6406(5)
_cell_length_b                   20.6406(5)
_cell_length_c                   37.0102(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13655.2(8)
_cell_formula_units_Z            3.99996
_cell_measurement_reflns_used    32227
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_correction_T_min  0.7282
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
   1  -1   0  0.0471
  -1   1   0  0.0469
   0   1   3  0.1343
   2  -2   3  0.1062
   1  -1  -3  0.1324
  -1   1  -2  0.1209
   1   0   0  0.0338
  -1   0   0  0.0322
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5210
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0471
-1 1 0 0.0469
0 1 3 0.1343
2 -2 3 0.1062
1 -1 -3 0.1324
-1 1 -2 0.1209
1 0 0 0.0338
-1 0 0 0.0322

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            50806
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.479
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 116 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5975
_reflns_number_total             8957
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8957
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0866
_refine_ls_restrained_S_all      1.125
_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)+(0.1342P)²+33.9608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2387
_refine_ls_wR_factor_ref         0.2787
_refine_special_details          SQUEEZE
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 0.000 -0.003 3268 285 ' 28.5 (H2 O)'
2 0.333 0.667 0.289 9 1 ' '
3 0.333 0.667 0.789 9 1 ' '
4 0.667 0.333 0.211 9 1 ' '
5 0.667 0.333 0.711 9 1 ' '
_platon_squeeze_details          
;
Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
Spek, A.L. (2009). Acta Cryst. D65, 148-155.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H,H)
  groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{N4, C22}
3. Restrained distances
 N5-C25A \\sim N5-C25 \\sim N5-C29 \\sim N5-C29A
 with sigma of 0.02
 C25-C26 \\sim C26-C27 \\sim C27-C28 \\sim C28-C29 \\sim C25A-C26A \\sim
C26A-C27A \\sim C27A-C28A ~
 C28A-C29A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C26A \\sim C26: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C25) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C27A) \\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
Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(O14)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq,
Uanis(O13A) \\sim Ueq, Uanis(O12A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N4) = Uanis(C22)
5. Others
 Fixed Sof: H2(0.5) H5(0.5) O10A(0.4) H10A(0.4) H10B(0.4) H5BC(0.4) H5BD(0.4)
 H5AA(0.6) H5AB(0.6) C25A(0.4) H25A(0.4) H25B(0.4) C25(0.6) H25C(0.6) H25D(0.6)
 C26A(0.4) H26A(0.4) H26B(0.4) C26(0.6) H26C(0.6) H26D(0.6) C27(0.6) H27A(0.6)
 H27B(0.6) C27A(0.4) H27C(0.4) H27D(0.4) C28(0.6) H28A(0.6) H28B(0.6) C28A(0.4)
 H28C(0.4) H28D(0.4) C29A(0.4) H29A(0.4) H29B(0.4) C29(0.6) H29C(0.6) H29D(0.6)
 C22(0.5) H22B(0.5) N4(0.5) H23A(0.5) H23B(0.5) H23C(0.5) H23D(0.5) O12(0.5)
 H12B(0.5) H12C(0.5) O11(0.5) H11D(0.5) H11E(0.5) O10(0.6) H10C(0.6) H10D(0.6)
 O11A(0.5) H11A(0.5) H11B(0.5) O16(0.5) H16D(0.5) H16E(0.5) O16A(0.5) H16A(0.5)
 H16B(0.5) O12A(0.5) H11C(0.5) H12A(0.5) O13A(0.5) H13A(0.5) H16C(0.5)
 O17(0.16667) H17A(0.16667) H17B(0.16667) O14(0.5) H14A(0.5) H14B(0.5)
 O13(0.25) H13B(0.25) H13C(0.25)
6.a Riding coordinates:
 O10A(H10A,H10B), O15(H15A,H15B), O12(H12B,H12C), O11(H11D,H11E), O10(H10C,
 H10D), O11A(H11A,H11B), O16(H16D,H16E), O16A(H16A,H16B), O12A(H11C,H12A),
 O13A(H13A,H16C), O17(H17A,H17B), O14(H14A,H14B), O13(H13B,H13C)
6.b Ternary CH refined with riding coordinates:
 O2(H2), O5(H5)
6.c Secondary CH2 refined with riding coordinates:
 N5(H5BC,H5BD), N5(H5AA,H5AB), C25A(H25A,H25B), C25(H25C,H25D), C26A(H26A,
 H26B), C26(H26C,H26D), C27(H27A,H27B), C27A(H27C,H27D), C28(H28A,H28B),
 C28A(H28C,H28D), C29A(H29A,H29B), C29(H29C,H29D), C22(H22A,H22B), C23(H23A,
 H23B), C23(H23C,H23D), C24(H24A,H24B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5A), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20)
;
_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 0.666667 0.333333 0.36611(3) 0.0438(3) Uani 1 3 d S T P . .
Fe1 Fe 0.79942(6) 0.33559(6) 0.30299(2) 0.0491(3) Uani 1 1 d . . . . .
Fe2 Fe 0.81925(6) 0.37318(6) 0.43128(2) 0.0472(3) Uani 1 1 d . . . . .
O1 O 0.5894(3) 0.1822(3) 0.26153(12) 0.0546(12) Uani 1 1 d . . . . .
O2 O 0.6411(3) 0.2409(3) 0.32199(11) 0.0487(11) Uani 1 1 d . . . . .
H2 H 0.637741 0.205089 0.334212 0.058 Uiso 0.5 1 calc R . . . .
O3 O 0.8239(3) 0.2766(3) 0.26861(12) 0.0574(12) Uani 1 1 d . . . . .
O4 O 0.6195(3) 0.1930(3) 0.47360(11) 0.0516(11) Uani 1 1 d . . . . .
O5 O 0.6582(3) 0.2468(3) 0.41067(11) 0.0472(11) Uani 1 1 d . . . . .
H5 H 0.664975 0.216342 0.398519 0.057 Uiso 0.5 1 calc R . . . .
O6 O 0.8550(3) 0.3236(3) 0.46488(12) 0.0558(12) Uani 1 1 d . . . . .
O7 O 0.8988(3) 0.3751(3) 0.32438(12) 0.0613(13) Uani 1 1 d . . . . .
O8 O 0.7752(3) 0.3091(3) 0.35780(12) 0.0492(11) Uani 1 1 d . . . . .
O9 O 0.9224(3) 0.4608(3) 0.42880(12) 0.0602(13) Uani 1 1 d . . . . .
N1 N 0.6934(3) 0.2509(3) 0.29551(14) 0.0501(13) Uani 1 1 d . . . . .
N2 N 0.7162(3) 0.2721(3) 0.43678(13) 0.0489(13) Uani 1 1 d . . . . .
N3 N 0.8394(3) 0.3538(3) 0.37902(14) 0.0499(13) Uani 1 1 d . . . . .
C1 C 0.6619(4) 0.2180(4) 0.26470(18) 0.0534(17) Uani 1 1 d . . . . .
C2 C 0.7103(4) 0.2229(4) 0.23384(17) 0.0546(17) Uani 1 1 d . . . . .
C3 C 0.6740(5) 0.1959(5) 0.2007(2) 0.073(2) Uani 1 1 d . . . . .
H3 H 0.622155 0.179118 0.198526 0.088 Uiso 1 1 calc R . . . .
C4 C 0.7142(6) 0.1935(7) 0.1710(2) 0.091(3) Uani 1 1 d . . . . .
H4 H 0.690243 0.175489 0.148312 0.109 Uiso 1 1 calc R . . . .
C5 C 0.7890(6) 0.2178(6) 0.1750(2) 0.087(3) Uani 1 1 d . . . . .
H5A H 0.816440 0.215376 0.155006 0.104 Uiso 1 1 calc R . . . .
C6 C 0.8254(5) 0.2458(5) 0.2075(2) 0.069(2) Uani 1 1 d . . . . .
H6 H 0.877435 0.262936 0.209411 0.082 Uiso 1 1 calc R . . . .
C7 C 0.7863(4) 0.2491(4) 0.23772(18) 0.0543(17) Uani 1 1 d . . . . .
C8 C 0.9013(4) 0.3861(4) 0.35923(17) 0.0504(16) Uani 1 1 d . . . . .
C9 C 0.9741(4) 0.4383(4) 0.37527(18) 0.0521(16) Uani 1 1 d . . . . .
C10 C 1.0379(4) 0.4553(5) 0.3552(2) 0.063(2) Uani 1 1 d . . . . .
H10 H 1.033481 0.429057 0.333374 0.075 Uiso 1 1 calc R . . . .
C11 C 1.1081(4) 0.5105(5) 0.3670(2) 0.066(2) Uani 1 1 d . . . . .
H11 H 1.151451 0.521136 0.353520 0.079 Uiso 1 1 calc R . . . .
C12 C 1.1149(5) 0.5497(5) 0.3982(2) 0.065(2) Uani 1 1 d . . . . .
H12 H 1.162583 0.588350 0.405892 0.079 Uiso 1 1 calc R . . . .
C13 C 1.0519(4) 0.5325(5) 0.4182(2) 0.062(2) Uani 1 1 d . . . . .
H13 H 1.057076 0.560324 0.439487 0.075 Uiso 1 1 calc R . . . .
C14 C 0.9812(4) 0.4759(4) 0.40818(18) 0.0554(18) Uani 1 1 d . . . . .
C15 C 0.6903(4) 0.2401(4) 0.46838(17) 0.0517(16) Uani 1 1 d . . . . .
C16 C 0.7419(4) 0.2562(4) 0.49906(17) 0.0547(17) Uani 1 1 d . . . . .
C17 C 0.7084(5) 0.2279(5) 0.53346(19) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.655593 0.203894 0.536032 0.085 Uiso 1 1 calc R . . . .
C18 C 0.7527(6) 0.2354(6) 0.5632(2) 0.083(3) Uani 1 1 d . . . . .
H18 H 0.730185 0.217154 0.586120 0.100 Uiso 1 1 calc R . . . .
C19 C 0.8278(6) 0.2686(6) 0.5596(2) 0.081(3) Uani 1 1 d . . . . .
H19 H 0.857455 0.273446 0.580142 0.098 Uiso 1 1 calc R . . . .
C20 C 0.8626(5) 0.2959(5) 0.5266(2) 0.068(2) Uani 1 1 d . . . . .
H20 H 0.915251 0.317033 0.524424 0.082 Uiso 1 1 calc R . . . .
C21 C 0.8196(4) 0.2921(4) 0.49608(18) 0.0533(17) Uani 1 1 d . . . . .
O10A O 0.8649(17) 0.2098(15) 0.4312(7) 0.156(9) Uani 0.4 1 d . U . A 2
H10A H 0.861501 0.245433 0.441913 0.235 Uiso 0.4 1 d R . . A 2
H10B H 0.885921 0.219623 0.409973 0.235 Uiso 0.4 1 d R . . A 2
N5 N 0.7445(6) 0.1668(5) 0.3739(3) 0.103(3) Uani 1 1 d D U . . .
H5BC H 0.737832 0.206368 0.369287 0.123 Uiso 0.4 1 calc R . . B 2
H5BD H 0.780467 0.180975 0.391160 0.123 Uiso 0.4 1 calc R . . B 2
H5AA H 0.778142 0.170615 0.356922 0.123 Uiso 0.6 1 calc R . . C 1
H5AB H 0.744120 0.210676 0.373855 0.123 Uiso 0.6 1 calc R . . C 1
C25A C 0.6747(14) 0.1046(14) 0.3875(10) 0.113(10) Uani 0.4 1 d D U . D 2
H25A H 0.634318 0.098889 0.371056 0.136 Uiso 0.4 1 calc R . . D 2
H25B H 0.664919 0.119780 0.411273 0.136 Uiso 0.4 1 calc R . . D 2
C25 C 0.6702(10) 0.1069(10) 0.3629(7) 0.111(7) Uani 0.6 1 d D U . D 1
H25C H 0.661305 0.113600 0.337200 0.134 Uiso 0.6 1 calc R . . D 1
H25D H 0.631317 0.109059 0.377637 0.134 Uiso 0.6 1 calc R . . D 1
C26A C 0.666(3) 0.029(2) 0.3921(13) 0.153(12) Uani 0.4 1 d D U . D 2
H26A H 0.686118 0.025332 0.415919 0.184 Uiso 0.4 1 calc R . . D 2
H26B H 0.612600 -0.010034 0.391088 0.184 Uiso 0.4 1 calc R . . D 2
C26 C 0.6655(17) 0.0325(13) 0.3678(7) 0.138(9) Uani 0.6 1 d D U . D 1
H26C H 0.612439 -0.007566 0.366476 0.166 Uiso 0.6 1 calc R . . D 1
H26D H 0.692740 0.024533 0.347908 0.166 Uiso 0.6 1 calc R . . D 1
C27 C 0.6975(12) 0.0267(13) 0.4030(6) 0.110(7) Uani 0.6 1 d D U . D 1
H27A H 0.662907 0.023072 0.422499 0.133 Uiso 0.6 1 calc R . . D 1
H27B H 0.698598 -0.020711 0.403062 0.133 Uiso 0.6 1 calc R . . D 1
C27A C 0.7074(19) 0.0150(19) 0.3631(9) 0.122(11) Uani 0.4 1 d D U . D 2
H27C H 0.670801 -0.012775 0.343691 0.147 Uiso 0.4 1 calc R . . D 2
H27D H 0.723450 -0.019158 0.373082 0.147 Uiso 0.4 1 calc R . . D 2
C28 C 0.7728(14) 0.0878(12) 0.4122(7) 0.142(8) Uani 0.6 1 d D U . D 1
H28A H 0.810303 0.088185 0.395348 0.170 Uiso 0.6 1 calc R . . D 1
H28B H 0.786310 0.081702 0.437110 0.170 Uiso 0.6 1 calc R . . D 1
C28A C 0.774(2) 0.0777(17) 0.3455(11) 0.149(14) Uani 0.4 1 d D U . D 2
H28C H 0.780293 0.061116 0.321343 0.178 Uiso 0.4 1 calc R . . D 2
H28D H 0.818689 0.089500 0.359995 0.178 Uiso 0.4 1 calc R . . D 2
C29A C 0.769(2) 0.1471(18) 0.3412(7) 0.119(10) Uani 0.4 1 d D U . D 2
H29A H 0.819382 0.188897 0.334472 0.142 Uiso 0.4 1 calc R . . D 2
H29B H 0.734424 0.140001 0.321312 0.142 Uiso 0.4 1 calc R . . D 2
C29 C 0.7708(17) 0.1582(15) 0.4090(6) 0.158(10) Uani 0.6 1 d D U . D 1
H29C H 0.737490 0.159267 0.427934 0.190 Uiso 0.6 1 calc R . . D 1
H29D H 0.821615 0.201044 0.413182 0.190 Uiso 0.6 1 calc R . . D 1
O15 O 1.0666(4) 0.5284(5) 0.50810(16) 0.089(2) Uani 1 1 d . . . E -2
H15A H 1.053716 0.527111 0.530575 0.134 Uiso 1 1 d R . . E -2
H15B H 1.097376 0.576191 0.507175 0.134 Uiso 1 1 d R . . E -2
C22 C 1.0224(8) 0.5105(8) 0.2643(4) 0.141(5) Uani 0.5 1 d . . . F 1
H22A H 1.075024 0.542555 0.256570 0.169 Uiso 1 1 calc R . . F 1
H22B H 1.018306 0.466684 0.277323 0.169 Uiso 0.5 1 calc R . . F 1
N4 N 1.0224(8) 0.5105(8) 0.2643(4) 0.141(5) Uani 0.5 1 d . . . F 2
C23 C 0.9998(9) 0.5527(11) 0.2880(4) 0.156(7) Uani 1 1 d . . . . .
H23A H 1.027358 0.563513 0.311158 0.187 Uiso 0.5 1 calc R . . F 1
H23B H 0.945677 0.522234 0.293307 0.187 Uiso 0.5 1 calc R . . F 1
H23C H 1.027358 0.563513 0.311158 0.187 Uiso 0.5 1 calc R . . F 2
H23D H 0.945677 0.522234 0.293307 0.187 Uiso 0.5 1 calc R . . F 2
C24 C 1.0174(8) 0.6322(8) 0.2687(3) 0.123(4) Uani 1 1 d . . . . .
H24A H 0.995940 0.656970 0.283397 0.148 Uiso 1 1 calc R . . . .
H24B H 1.072090 0.666331 0.266874 0.148 Uiso 1 1 calc R . . . .
O12 O 0.9774(9) 0.3566(8) 0.2701(3) 0.096(4) Uani 0.5 1 d . U . G 2
H12B H 0.928772 0.331712 0.269753 0.144 Uiso 0.5 1 d R . . G 2
H12C H 1.000372 0.346012 0.253413 0.144 Uiso 0.5 1 d R . . G 2
O11 O 0.9494(10) 0.2701(12) 0.2840(5) 0.133(6) Uani 0.5 1 d . U . H 1
H11D H 0.909112 0.271989 0.279135 0.199 Uiso 0.5 1 d R . . H 1
H11E H 0.958872 0.266189 0.306505 0.199 Uiso 0.5 1 d R . . H 1
O10 O 0.8026(13) 0.1507(12) 0.3054(5) 0.185(8) Uani 0.6 1 d . U . I 1
H10C H 0.809063 0.190020 0.293728 0.278 Uiso 0.6 1 d R . . I 1
H10D H 0.843413 0.174590 0.318088 0.278 Uiso 0.6 1 d R . . I 1
O11A O 0.9545(14) 0.2803(13) 0.4428(6) 0.162(8) Uani 0.5 1 d . U . J 1
H11A H 0.962734 0.274384 0.420297 0.243 Uiso 0.5 1 d R . . J 1
H11B H 0.923344 0.294554 0.449847 0.243 Uiso 0.5 1 d R . . J 1
O16 O 1.0335(7) 0.4567(8) 0.5080(3) 0.080(4) Uani 0.5 1 d . . . K 1
H16D H 0.995718 0.462027 0.501893 0.120 Uiso 0.5 1 d R . . K 1
H16E H 1.047468 0.482517 0.527943 0.120 Uiso 0.5 1 d R . . K 1
O16A O 1.0120(8) 0.4110(8) 0.4836(3) 0.092(4) Uani 0.5 1 d . . . L 2
H16A H 0.964918 0.384507 0.477929 0.139 Uiso 0.5 1 d R . . L 2
H16B H 1.024758 0.448396 0.498729 0.139 Uiso 0.5 1 d R . . L 2
O12A O 1.047(3) 0.350(3) 0.4831(12) 0.32(2) Uani 0.5 1 d . U . M 1
H11C H 1.011676 0.318893 0.468709 0.479 Uiso 0.5 1 d R . . M 1
H12A H 1.043206 0.386253 0.493389 0.479 Uiso 0.5 1 d R . . M 1
O13A O 1.0393(16) 0.3523(18) 0.4485(9) 0.206(12) Uani 0.5 1 d . U . N 2
H13A H 0.994149 0.315997 0.444158 0.310 Uiso 0.5 1 d R . . N 2
H16C H 1.029849 0.379027 0.463528 0.310 Uiso 0.5 1 d R . . N 2
O17 O 1.333333 0.666667 0.373(2) 0.29(3) Uani 0.5 3 d S T P . .
H17A H 1.302960 0.620650 0.366765 0.434 Uiso 0.1667 1 d R . . . .
H17B H 1.333333 0.666667 0.396715 0.434 Uiso 0.5 3 d RS T P . .
O14 O 0.980(2) 0.259(2) 0.3620(11) 0.283(18) Uani 0.5 1 d . U . O 1
H14A H 1.029003 0.284053 0.361660 0.425 Uiso 0.5 1 d R . . O 1
H14B H 0.969483 0.212043 0.362430 0.425 Uiso 0.5 1 d R . . O 1
O13 O 0.974(3) 0.259(3) 0.3196(16) 0.182(19) Uani 0.25 1 d . U . P 2
H13B H 0.984089 0.272959 0.341983 0.273 Uiso 0.25 1 d R . . P 2
H13C H 0.974109 0.289129 0.303403 0.273 Uiso 0.25 1 d R . . P 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
Y1 O2 2.361(4) . ?
Y1 O2 2.361(4) 2_655 ?
Y1 O2 2.361(4) 3_665 ?
Y1 O5 2.372(4) . ?
Y1 O5 2.372(4) 3_665 ?
Y1 O5 2.372(4) 2_655 ?
Y1 O8 2.546(5) . ?
Y1 O8 2.546(5) 2_655 ?
Y1 O8 2.546(5) 3_665 ?
Fe1 O1 2.031(5) 2_655 ?
Fe1 O2 2.018(5) 2_655 ?
Fe1 O3 1.992(5) . ?
Fe1 O7 1.955(5) . ?
Fe1 O8 2.095(4) . ?
Fe1 N1 2.024(6) . ?
Fe2 O4 2.001(5) 2_655 ?
Fe2 O5 2.035(5) 2_655 ?
Fe2 O6 1.973(5) . ?
Fe2 O9 1.991(5) . ?
Fe2 N2 2.118(6) . ?
Fe2 N3 2.059(6) . ?
O1 C1 1.300(9) . ?
O2 H2 0.8400 . ?
O2 N1 1.395(7) . ?
O3 C7 1.338(8) . ?
O4 C15 1.303(9) . ?
O5 H5 0.8400 . ?
O5 N2 1.418(7) . ?
O6 C21 1.347(8) . ?
O7 C8 1.306(8) . ?
O8 N3 1.415(7) . ?
O9 C14 1.330(9) . ?
N1 C1 1.321(8) . ?
N2 C15 1.318(8) . ?
N3 C8 1.328(9) . ?
C1 C2 1.487(10) . ?
C2 C3 1.399(10) . ?
C2 C7 1.388(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(14) . ?
C5 H5A 0.9500 . ?
C5 C6 1.383(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(10) . ?
C8 C9 1.467(10) . ?
C9 C10 1.396(10) . ?
C9 C14 1.413(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(11) . ?
C15 C16 1.476(10) . ?
C16 C17 1.427(10) . ?
C16 C21 1.395(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.353(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.413(10) . ?
O10A H10A 0.8698 . ?
O10A H10B 0.8701 . ?
N5 H5BC 0.9100 . ?
N5 H5BD 0.9100 . ?
N5 H5AA 0.9100 . ?
N5 H5AB 0.9100 . ?
N5 C25A 1.458(18) . ?
N5 C25 1.466(16) . ?
N5 C29A 1.449(18) . ?
N5 C29 1.451(17) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.498(17) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.502(16) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.479(18) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C27 1.492(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.471(16) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.484(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.479(17) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.489(17) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
O15 H15A 0.8692 . ?
O15 H15B 0.8668 . ?
C22 C22 1.33(2) 6_765 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.47(2) . ?
N4 C23 1.47(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.65(2) . ?
C24 C24 1.52(2) 6_765 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O12 O12 1.69(3) 6_765 ?
O12 H12B 0.8696 . ?
O12 H12C 0.8695 . ?
O11 H11D 0.8703 . ?
O11 H11E 0.8697 . ?
O10 H10C 0.8703 . ?
O10 H10D 0.8702 . ?
O11A H11A 0.8700 . ?
O11A H11B 0.8703 . ?
O11A H11C 1.4175 . ?
O16 H16D 0.8701 . ?
O16 H16E 0.8699 . ?
O16A H16A 0.8698 . ?
O16A H16B 0.8788 . ?
O16A H16C 1.1707 . ?
O12A H11C 0.8702 . ?
O12A H12A 0.8699 . ?
O13A H13A 0.8700 . ?
O13A H16C 0.8702 . ?
O17 H17A 0.8700 2_755 ?
O17 H17A 0.8700 . ?
O17 H17A 0.8700 3_775 ?
O17 H17B 0.8694 . ?
O14 H14A 0.8701 . ?
O14 H14B 0.8698 . ?
O13 H13B 0.8702 . ?
O13 H13C 0.8697 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Y1 O2 77.44(17) . 2_655 ?
O2 Y1 O2 77.44(17) . 3_665 ?
O2 Y1 O2 77.45(17) 2_655 3_665 ?
O2 Y1 O5 88.30(16) . . ?
O2 Y1 O5 88.30(16) 3_665 3_665 ?
O2 Y1 O5 144.87(16) 3_665 . ?
O2 Y1 O5 130.86(16) 2_655 . ?
O2 Y1 O5 144.87(16) . 2_655 ?
O2 Y1 O5 144.87(16) 2_655 3_665 ?
O2 Y1 O5 88.29(16) 2_655 2_655 ?
O2 Y1 O5 130.87(16) 3_665 2_655 ?
O2 Y1 O5 130.87(16) . 3_665 ?
O2 Y1 O8 59.87(15) 2_655 . ?
O2 Y1 O8 67.74(15) 3_665 3_665 ?
O2 Y1 O8 67.74(15) 2_655 2_655 ?
O2 Y1 O8 129.04(15) 3_665 . ?
O2 Y1 O8 129.05(15) . 2_655 ?
O2 Y1 O8 59.88(15) . 3_665 ?
O2 Y1 O8 59.88(15) 3_665 2_655 ?
O2 Y1 O8 129.05(15) 2_655 3_665 ?
O2 Y1 O8 67.74(15) . . ?
O5 Y1 O5 77.00(17) . 3_665 ?
O5 Y1 O5 77.00(17) 2_655 . ?
O5 Y1 O5 77.00(17) 2_655 3_665 ?
O5 Y1 O8 142.66(15) 2_655 3_665 ?
O5 Y1 O8 77.30(15) 2_655 . ?
O5 Y1 O8 142.66(15) . 2_655 ?
O5 Y1 O8 77.30(15) . 3_665 ?
O5 Y1 O8 71.15(15) . . ?
O5 Y1 O8 142.66(15) 3_665 . ?
O5 Y1 O8 71.15(15) 2_655 2_655 ?
O5 Y1 O8 71.15(15) 3_665 3_665 ?
O5 Y1 O8 77.30(15) 3_665 2_655 ?
O8 Y1 O8 118.56(4) . 2_655 ?
O8 Y1 O8 118.56(4) . 3_665 ?
O8 Y1 O8 118.56(4) 3_665 2_655 ?
O1 Fe1 O8 148.7(2) 2_655 . ?
O2 Fe1 O1 76.76(18) 2_655 2_655 ?
O2 Fe1 O8 73.23(17) 2_655 . ?
O2 Fe1 N1 89.6(2) 2_655 . ?
O3 Fe1 O1 87.1(2) . 2_655 ?
O3 Fe1 O2 160.05(19) . 2_655 ?
O3 Fe1 O8 124.0(2) . . ?
O3 Fe1 N1 83.1(2) . . ?
O7 Fe1 O1 103.1(2) . 2_655 ?
O7 Fe1 O2 106.0(2) . 2_655 ?
O7 Fe1 O3 88.9(2) . . ?
O7 Fe1 O8 77.34(19) . . ?
O7 Fe1 N1 150.6(2) . . ?
N1 Fe1 O1 104.6(2) . 2_655 ?
N1 Fe1 O8 83.9(2) . . ?
O4 Fe2 O5 77.69(18) 2_655 2_655 ?
O4 Fe2 N2 97.2(2) 2_655 . ?
O4 Fe2 N3 159.3(2) 2_655 . ?
O5 Fe2 N2 83.1(2) 2_655 . ?
O5 Fe2 N3 87.9(2) 2_655 . ?
O6 Fe2 O4 88.6(2) . 2_655 ?
O6 Fe2 O5 159.1(2) . 2_655 ?
O6 Fe2 O9 89.6(2) . . ?
O6 Fe2 N2 83.1(2) . . ?
O6 Fe2 N3 109.1(2) . . ?
O9 Fe2 O4 84.8(2) . 2_655 ?
O9 Fe2 O5 104.5(2) . 2_655 ?
O9 Fe2 N2 172.4(2) . . ?
O9 Fe2 N3 84.6(2) . . ?
N3 Fe2 N2 95.7(2) . . ?
C1 O1 Fe1 113.7(4) . 3_665 ?
Y1 O2 H2 103.0 . . ?
Fe1 O2 Y1 109.6(2) 3_665 . ?
Fe1 O2 H2 103.0 3_665 . ?
N1 O2 Y1 121.5(4) . . ?
N1 O2 Fe1 114.1(3) . 3_665 ?
N1 O2 H2 103.0 . . ?
C7 O3 Fe1 122.4(5) . . ?
C15 O4 Fe2 114.5(4) . 3_665 ?
Y1 O5 H5 102.4 . . ?
Fe2 O5 Y1 114.8(2) 3_665 . ?
Fe2 O5 H5 102.4 3_665 . ?
N2 O5 Y1 117.8(4) . . ?
N2 O5 Fe2 113.9(3) . 3_665 ?
N2 O5 H5 102.4 . . ?
C21 O6 Fe2 122.5(4) . . ?
C8 O7 Fe1 114.5(4) . . ?
Fe1 O8 Y1 100.64(17) . . ?
N3 O8 Y1 115.7(3) . . ?
N3 O8 Fe1 110.1(4) . . ?
C14 O9 Fe2 132.5(5) . . ?
O2 N1 Fe1 117.0(4) . . ?
C1 N1 Fe1 127.2(5) . . ?
C1 N1 O2 112.7(6) . . ?
O5 N2 Fe2 122.9(4) . . ?
C15 N2 Fe2 122.3(5) . . ?
C15 N2 O5 111.4(6) . . ?
O8 N3 Fe2 115.7(4) . . ?
C8 N3 Fe2 131.1(5) . . ?
C8 N3 O8 112.0(5) . . ?
O1 C1 N1 120.0(6) . . ?
O1 C1 C2 120.8(6) . . ?
N1 C1 C2 119.1(7) . . ?
C3 C2 C1 116.0(7) . . ?
C7 C2 C1 122.5(6) . . ?
C7 C2 C3 121.4(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(8) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5A 119.1 . . ?
C4 C5 C6 121.7(8) . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.5(8) . . ?
C7 C6 H6 119.7 . . ?
O3 C7 C2 123.7(6) . . ?
O3 C7 C6 118.5(7) . . ?
C2 C7 C6 117.8(7) . . ?
O7 C8 N3 120.8(6) . . ?
O7 C8 C9 117.7(6) . . ?
N3 C8 C9 121.4(6) . . ?
C10 C9 C8 117.4(6) . . ?
C10 C9 C14 119.8(7) . . ?
C14 C9 C8 122.6(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(7) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(8) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.2(7) . . ?
C14 C13 H13 118.9 . . ?
O9 C14 C9 122.3(7) . . ?
O9 C14 C13 119.8(7) . . ?
C13 C14 C9 117.9(7) . . ?
O4 C15 N2 121.8(6) . . ?
O4 C15 C16 117.9(6) . . ?
N2 C15 C16 120.3(7) . . ?
C17 C16 C15 116.5(7) . . ?
C21 C16 C15 124.5(6) . . ?
C21 C16 C17 118.8(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(8) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(8) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(8) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(8) . . ?
C21 C20 H20 120.1 . . ?
O6 C21 C16 121.7(6) . . ?
O6 C21 C20 118.9(7) . . ?
C16 C21 C20 119.3(7) . . ?
H10A O10A H10B 117.1 . . ?
H5BC N5 H5BD 107.9 . . ?
H5AA N5 H5AB 107.4 . . ?
C25A N5 H5BC 109.2 . . ?
C25A N5 H5BD 109.2 . . ?
C25 N5 H5AA 108.2 . . ?
C25 N5 H5AB 108.2 . . ?
C29A N5 H5BC 109.2 . . ?
C29A N5 H5BD 109.2 . . ?
C29A N5 C25A 112(2) . . ?
C29 N5 H5AA 108.2 . . ?
C29 N5 H5AB 108.2 . . ?
C29 N5 C25 116.3(17) . . ?
N5 C25A H25A 107.2 . . ?
N5 C25A H25B 107.2 . . ?
N5 C25A C26A 121(3) . . ?
H25A C25A H25B 106.8 . . ?
C26A C25A H25A 107.2 . . ?
C26A C25A H25B 107.2 . . ?
N5 C25 H25C 109.8 . . ?
N5 C25 H25D 109.8 . . ?
N5 C25 C26 109.5(17) . . ?
H25C C25 H25D 108.2 . . ?
C26 C25 H25C 109.8 . . ?
C26 C25 H25D 109.8 . . ?
C25A C26A H26A 109.7 . . ?
C25A C26A H26B 109.7 . . ?
H26A C26A H26B 108.2 . . ?
C27A C26A C25A 110(3) . . ?
C27A C26A H26A 109.7 . . ?
C27A C26A H26B 109.7 . . ?
C25 C26 H26C 109.1 . . ?
C25 C26 H26D 109.1 . . ?
H26C C26 H26D 107.8 . . ?
C27 C26 C25 113(2) . . ?
C27 C26 H26C 109.1 . . ?
C27 C26 H26D 109.1 . . ?
C26 C27 H27A 108.1 . . ?
C26 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 C26 117(2) . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
C26A C27A H27C 107.0 . . ?
C26A C27A H27D 107.0 . . ?
C26A C27A C28A 121(3) . . ?
H27C C27A H27D 106.7 . . ?
C28A C27A H27C 107.0 . . ?
C28A C27A H27D 107.0 . . ?
C27 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
C27 C28 C29 107(2) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
C27A C28A H28C 108.7 . . ?
C27A C28A H28D 108.7 . . ?
C27A C28A C29A 114(3) . . ?
H28C C28A H28D 107.6 . . ?
C29A C28A H28C 108.7 . . ?
C29A C28A H28D 108.7 . . ?
N5 C29A C28A 112(2) . . ?
N5 C29A H29A 109.1 . . ?
N5 C29A H29B 109.1 . . ?
C28A C29A H29A 109.1 . . ?
C28A C29A H29B 109.1 . . ?
H29A C29A H29B 107.8 . . ?
N5 C29 C28 112.8(19) . . ?
N5 C29 H29C 109.0 . . ?
N5 C29 H29D 109.0 . . ?
C28 C29 H29C 109.0 . . ?
C28 C29 H29D 109.0 . . ?
H29C C29 H29D 107.8 . . ?
H15A O15 H15B 96.4 . . ?
C22 C22 H22A 110.1 6_765 . ?
C22 C22 H22B 110.1 6_765 . ?
C22 C22 C23 108.1(13) 6_765 . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 C24 110.7(12) . . ?
N4 C23 H23C 109.5 . . ?
N4 C23 H23D 109.5 . . ?
N4 C23 C24 110.7(12) . . ?
H23A C23 H23B 108.1 . . ?
H23C C23 H23D 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C24 C23 H23D 109.5 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
C24 C24 C23 108.4(9) 6_765 . ?
C24 C24 H24A 110.0 6_765 . ?
C24 C24 H24B 110.0 6_765 . ?
H24A C24 H24B 108.4 . . ?
O12 O12 H12B 117.7 6_765 . ?
O12 O12 H12C 31.9 6_765 . ?
H12B O12 H12C 117.1 . . ?
H11D O11 H11E 117.7 . . ?
H10C O10 H10D 94.9 . . ?
H11A O11A H11B 124.4 . . ?
H11A O11A H11C 124.0 . . ?
H11B O11A H11C 98.9 . . ?
H16D O16 H16E 100.8 . . ?
H16A O16A H16B 117.2 . . ?
H16A O16A H16C 93.3 . . ?
H16B O16A H16C 149.1 . . ?
H11C O12A H12A 120.7 . . ?
H13A O13A H16C 100.5 . . ?
H17A O17 H17A 112.7 2_755 3_775 ?
H17A O17 H17A 112.8 . 2_755 ?
H17A O17 H17A 112.7 . 3_775 ?
H17A O17 H17B 106.0 . . ?
H17B O17 H17A 106.0 . 3_775 ?
H17B O17 H17A 106.0 . 2_755 ?
H14A O14 H14B 104.5 . . ?
H13B O13 H13C 119.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
