# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_H4L
_database_code_depnum_ccdc_archive 'CCDC 1486757'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 Fe N4 O4'
_chemical_formula_sum            'C28 H26 Fe N4 O4'
_chemical_formula_weight         538.38

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.569(5)
_cell_length_b                   10.614(5)
_cell_length_c                   26.676(5)
_cell_angle_alpha                86.021(5)
_cell_angle_beta                 89.484(5)
_cell_angle_gamma                88.934(5)
_cell_volume                     2419.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.25

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30725
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9005
_reflns_number_gt                7161
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger., SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0472P)²+1.7410P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9005
_refine_ls_number_parameters     679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47278(4) 0.16727(3) 0.101902(12) 0.01828(10) Uani 1 1 d . . .
Fe2 Fe 0.18862(4) 0.73341(3) 0.397506(12) 0.01838(10) Uani 1 1 d . . .
O1 O 0.9718(2) 0.18302(19) 0.32849(6) 0.0288(4) Uani 1 1 d . . .
H1 H 0.9286 0.1720 0.3019 0.043 Uiso 1 1 calc R . .
O8 O -0.4038(2) 0.64860(19) 0.07749(7) 0.0297(4) Uani 1 1 d . . .
H8 H -0.4443 0.6774 0.1023 0.044 Uiso 1 1 calc R . .
O5 O 0.33731(19) 0.70788(16) 0.13268(6) 0.0218(4) Uani 1 1 d . . .
H5 H 0.3342 0.7224 0.1625 0.033 Uiso 1 1 calc R . .
O3 O 0.3627(2) 0.2879(2) 0.46559(6) 0.0363(5) Uani 1 1 d . . .
H3 H 0.2915 0.2568 0.4505 0.054 Uiso 1 1 calc R . .
O6 O 0.2947(2) 0.67017(18) 0.03317(6) 0.0273(4) Uani 1 1 d . . .
H6 H 0.3660 0.6459 0.0519 0.041 Uiso 1 1 calc R . .
N5 N 0.2371(2) 0.84686(19) 0.26149(7) 0.0208(5) Uani 1 1 d . . .
O4 O 0.32758(19) 0.27074(18) 0.36309(6) 0.0261(4) Uani 1 1 d . . .
H4 H 0.3287 0.2756 0.3323 0.039 Uiso 1 1 calc R . .
O7 O -0.29090(19) 0.67184(17) 0.16969(6) 0.0248(4) Uani 1 1 d . . .
H7 H -0.2470 0.6724 0.1969 0.037 Uiso 1 1 calc R . .
N7 N -0.0059(2) 0.59436(19) 0.28318(7) 0.0202(5) Uani 1 1 d . . .
O2 O 1.0817(2) 0.1987(2) 0.42206(7) 0.0354(5) Uani 1 1 d . . .
H2 H 1.1205 0.2194 0.3946 0.053 Uiso 1 1 calc R . .
N8 N -0.0720(2) 0.61204(19) 0.23523(7) 0.0190(4) Uani 1 1 d . . .
N3 N 0.4355(2) 0.33616(19) 0.22164(7) 0.0218(5) Uani 1 1 d . . .
C41 C 0.1942(3) 0.7459(2) 0.05797(9) 0.0197(5) Uani 1 1 d . . .
N1 N 0.6832(2) 0.06876(19) 0.22708(7) 0.0198(5) Uani 1 1 d . . .
C29 C 0.3341(3) 0.8093(2) 0.34240(9) 0.0194(5) Uani 1 1 d . . .
N6 N 0.2380(2) 0.81505(19) 0.21141(7) 0.0194(4) Uani 1 1 d . . .
N4 N 0.4370(2) 0.32454(19) 0.27415(7) 0.0198(4) Uani 1 1 d . . .
C46 C 0.0233(3) 0.4823(2) 0.11542(9) 0.0193(5) Uani 1 1 d . . .
H46 H 0.1204 0.4461 0.1234 0.023 Uiso 1 1 calc R . .
C39 C -0.0359(3) 0.8789(3) 0.05591(10) 0.0258(6) Uani 1 1 d . . .
H39 H -0.1192 0.9168 0.0382 0.031 Uiso 1 1 calc R . .
C48 C -0.2024(3) 0.6051(2) 0.13795(9) 0.0182(5) Uani 1 1 d . . .
C38 C -0.0179(3) 0.8981(2) 0.10584(9) 0.0233(6) Uani 1 1 d . . .
H38 H -0.0901 0.9485 0.1218 0.028 Uiso 1 1 calc R . .
C9 C 0.7400(3) 0.0778(2) 0.36095(9) 0.0175(5) Uani 1 1 d . . .
C20 C 0.4697(3) 0.3368(2) 0.43181(9) 0.0239(6) Uani 1 1 d . . .
C49 C 0.0005(3) 0.5515(2) 0.20170(9) 0.0185(5) Uani 1 1 d . . .
H49 H 0.0932 0.5085 0.2101 0.022 Uiso 1 1 calc R . .
N2 N 0.7507(2) 0.10419(19) 0.27151(7) 0.0202(5) Uani 1 1 d . . .
C34 C 0.3291(3) 0.7777(2) 0.28999(9) 0.0188(5) Uani 1 1 d . . .
C18 C 0.5704(3) 0.3787(2) 0.34738(9) 0.0194(5) Uani 1 1 d . . .
C24 C 0.3338(3) 0.2689(2) 0.14725(9) 0.0192(5) Uani 1 1 d . . .
C4 C 0.5305(3) -0.0110(2) 0.08186(9) 0.0243(6) Uani 1 1 d . . .
H4A H 0.4596 -0.0691 0.0669 0.029 Uiso 1 1 calc R . .
C13 C 0.7182(3) 0.0359(3) 0.45064(9) 0.0260(6) Uani 1 1 d . . .
H13 H 0.6634 0.0022 0.4785 0.031 Uiso 1 1 calc R . .
C52 C 0.0027(3) 0.6519(2) 0.36634(9) 0.0194(5) Uani 1 1 d . . .
C37 C 0.1068(3) 0.8432(2) 0.13290(9) 0.0185(5) Uani 1 1 d . . .
C40 C 0.0704(3) 0.8028(2) 0.03196(9) 0.0231(6) Uani 1 1 d . . .
H40 H 0.0581 0.7900 -0.0019 0.028 Uiso 1 1 calc R . .
C17 C 0.7010(3) 0.4348(2) 0.36734(10) 0.0257(6) Uani 1 1 d . . .
H17 H 0.7792 0.4668 0.3460 0.031 Uiso 1 1 calc R . .
C12 C 0.8615(3) 0.0928(2) 0.45676(9) 0.0234(6) Uani 1 1 d . . .
H12 H 0.9022 0.0976 0.4888 0.028 Uiso 1 1 calc R . .
C43 C -0.2633(3) 0.5930(2) 0.09037(9) 0.0200(5) Uani 1 1 d . . .
C2 C 0.7059(3) 0.1463(2) 0.09021(9) 0.0208(5) Uani 1 1 d . . .
H2A H 0.7793 0.2145 0.0821 0.025 Uiso 1 1 calc R . .
C15 C 0.5980(3) 0.3951(2) 0.45025(10) 0.0270(6) Uani 1 1 d . . .
H15 H 0.6065 0.4023 0.4847 0.032 Uiso 1 1 calc R . .
C7 C 0.8198(3) 0.2522(2) 0.18505(9) 0.0246(6) Uani 1 1 d . . .
H7A H 0.8563 0.2657 0.2181 0.037 Uiso 1 1 calc R . .
H7B H 0.7584 0.3240 0.1726 0.037 Uiso 1 1 calc R . .
H7C H 0.9076 0.2410 0.1631 0.037 Uiso 1 1 calc R . .
C16 C 0.7137(3) 0.4427(3) 0.41836(10) 0.0290(6) Uani 1 1 d . . .
H16 H 0.8003 0.4802 0.4314 0.035 Uiso 1 1 calc R . .
C28 C 0.4246(3) 0.3511(2) 0.11425(9) 0.0237(6) Uani 1 1 d . . .
H28 H 0.4998 0.4126 0.1246 0.028 Uiso 1 1 calc R . .
C1 C 0.6640(3) 0.0959(2) 0.13974(9) 0.0187(5) Uani 1 1 d . . .
C75 C 0.5550(3) 0.3761(2) 0.29349(9) 0.0208(5) Uani 1 1 d . . .
H75 H 0.6316 0.4122 0.2725 0.025 Uiso 1 1 calc R . .
C36 C 0.1242(3) 0.8637(2) 0.18578(9) 0.0200(5) Uani 1 1 d . . .
H36 H 0.0506 0.9136 0.2014 0.024 Uiso 1 1 calc R . .
C45 C -0.0385(3) 0.4703(2) 0.06870(9) 0.0203(5) Uani 1 1 d . . .
H45 H 0.0167 0.4256 0.0453 0.024 Uiso 1 1 calc R . .
C8 C 0.6790(3) 0.0626(2) 0.31129(9) 0.0195(5) Uani 1 1 d . . .
H8A H 0.5851 0.0213 0.3083 0.023 Uiso 1 1 calc R . .
C47 C -0.0591(3) 0.5489(2) 0.15118(9) 0.0172(5) Uani 1 1 d . . .
C11 C 0.9423(3) 0.1417(2) 0.41544(9) 0.0220(6) Uani 1 1 d . . .
C10 C 0.8835(3) 0.1344(2) 0.36729(9) 0.0193(5) Uani 1 1 d . . .
C44 C -0.1826(3) 0.5244(2) 0.05611(9) 0.0215(5) Uani 1 1 d . . .
H44 H -0.2248 0.5144 0.0247 0.026 Uiso 1 1 calc R . .
C42 C 0.2141(3) 0.7663(2) 0.10855(9) 0.0168(5) Uani 1 1 d . . .
C56 C -0.0466(3) 0.7187(3) 0.40884(9) 0.0239(6) Uani 1 1 d . . .
H56 H -0.1225 0.7890 0.4084 0.029 Uiso 1 1 calc R . .
C54 C 0.1313(3) 0.5649(2) 0.43615(9) 0.0255(6) Uani 1 1 d . . .
H54 H 0.2011 0.5119 0.4579 0.031 Uiso 1 1 calc R . .
C31 C 0.2725(3) 0.9046(2) 0.41551(9) 0.0233(6) Uani 1 1 d . . .
H31 H 0.2243 0.9601 0.4394 0.028 Uiso 1 1 calc R . .
C53 C 0.1135(3) 0.5571(2) 0.38360(9) 0.0231(6) Uani 1 1 d . . .
H53 H 0.1676 0.4970 0.3629 0.028 Uiso 1 1 calc R . .
C50 C -0.0520(3) 0.6752(2) 0.31429(9) 0.0182(5) Uani 1 1 d . . .
C22 C 0.3417(3) 0.2596(2) 0.20215(9) 0.0183(5) Uani 1 1 d . . .
C35 C 0.4244(3) 0.6689(3) 0.27349(10) 0.0310(6) Uani 1 1 d . . .
H35A H 0.3565 0.6035 0.2643 0.047 Uiso 1 1 calc R . .
H35B H 0.4905 0.6368 0.3005 0.047 Uiso 1 1 calc R . .
H35C H 0.4877 0.6963 0.2451 0.047 Uiso 1 1 calc R . .
C3 C 0.6229(3) 0.0797(2) 0.05512(9) 0.0238(6) Uani 1 1 d . . .
H3A H 0.6281 0.0947 0.0185 0.029 Uiso 1 1 calc R . .
C25 C 0.2412(3) 0.1950(3) 0.11622(10) 0.0257(6) Uani 1 1 d . . .
H25 H 0.1677 0.1298 0.1282 0.031 Uiso 1 1 calc R . .
C5 C 0.5536(3) -0.0022(2) 0.13379(9) 0.0202(5) Uani 1 1 d . . .
H5A H 0.5029 -0.0534 0.1610 0.024 Uiso 1 1 calc R . .
C33 C 0.4218(3) 0.7474(2) 0.38294(9) 0.0226(6) Uani 1 1 d . . .
H33 H 0.4958 0.6766 0.3802 0.027 Uiso 1 1 calc R . .
C32 C 0.3838(3) 0.8075(2) 0.42745(9) 0.0253(6) Uani 1 1 d . . .
H32 H 0.4261 0.7845 0.4609 0.030 Uiso 1 1 calc R . .
C6 C 0.7222(3) 0.1367(2) 0.18716(9) 0.0182(5) Uani 1 1 d . . .
C19 C 0.4551(3) 0.3292(2) 0.38020(9) 0.0204(5) Uani 1 1 d . . .
C26 C 0.2749(3) 0.2320(3) 0.06558(10) 0.0331(7) Uani 1 1 d . . .
H26 H 0.2293 0.1962 0.0363 0.040 Uiso 1 1 calc R . .
C55 C 0.0329(3) 0.6643(3) 0.45151(9) 0.0266(6) Uani 1 1 d . . .
H55 H 0.0230 0.6916 0.4858 0.032 Uiso 1 1 calc R . .
C51 C -0.1554(3) 0.7884(3) 0.30292(10) 0.0270(6) Uani 1 1 d . . .
H51A H -0.1867 0.7913 0.2684 0.041 Uiso 1 1 calc R . .
H51B H -0.0996 0.8635 0.3088 0.041 Uiso 1 1 calc R . .
H51C H -0.2462 0.7830 0.3242 0.041 Uiso 1 1 calc R . .
C14 C 0.6583(3) 0.0296(2) 0.40335(9) 0.0235(6) Uani 1 1 d . . .
H14 H 0.5618 -0.0072 0.3995 0.028 Uiso 1 1 calc R . .
C27 C 0.3871(3) 0.3284(3) 0.06412(10) 0.0300(7) Uani 1 1 d . . .
H27 H 0.4325 0.3707 0.0337 0.036 Uiso 1 1 calc R . .
C23 C 0.2465(3) 0.1639(3) 0.23164(10) 0.0313(6) Uani 1 1 d . . .
H23A H 0.3131 0.0955 0.2444 0.047 Uiso 1 1 calc R . .
H23B H 0.1689 0.1321 0.2103 0.047 Uiso 1 1 calc R . .
H23C H 0.1963 0.2024 0.2592 0.047 Uiso 1 1 calc R . .
C30 C 0.2404(3) 0.9070(2) 0.36343(9) 0.0195(5) Uani 1 1 d . . .
H30 H 0.1672 0.9647 0.3450 0.023 Uiso 1 1 calc R . .


_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
Fe1 C2 2.029(3) . ?
Fe1 C28 2.036(3) . ?
Fe1 C24 2.037(2) . ?
Fe1 C25 2.037(3) . ?
Fe1 C1 2.038(2) . ?
Fe1 C3 2.040(2) . ?
Fe1 C26 2.045(3) . ?
Fe1 C5 2.047(3) . ?
Fe1 C27 2.051(3) . ?
Fe1 C4 2.052(3) . ?
Fe2 C52 2.038(2) . ?
Fe2 C33 2.038(3) . ?
Fe2 C56 2.043(3) . ?
Fe2 C29 2.050(2) . ?
Fe2 C53 2.050(3) . ?
Fe2 C30 2.051(2) . ?
Fe2 C32 2.053(3) . ?
Fe2 C31 2.055(3) . ?
Fe2 C55 2.061(3) . ?
Fe2 C54 2.067(3) . ?
O1 C10 1.355(3) . ?
O8 C43 1.367(3) . ?
O5 C42 1.358(3) . ?
O3 C20 1.364(3) . ?
O6 C41 1.364(3) . ?
N5 C34 1.285(3) . ?
N5 N6 1.401(3) . ?
O4 C19 1.364(3) . ?
O7 C48 1.359(3) . ?
N7 C50 1.289(3) . ?
N7 N8 1.403(3) . ?
O2 C11 1.367(3) . ?
N8 C49 1.286(3) . ?
N3 C22 1.291(3) . ?
N3 N4 1.398(3) . ?
C41 C40 1.380(4) . ?
C41 C42 1.394(3) . ?
N1 C6 1.289(3) . ?
N1 N2 1.401(3) . ?
C29 C33 1.436(3) . ?
C29 C30 1.441(3) . ?
C29 C34 1.462(3) . ?
N6 C36 1.276(3) . ?
N4 C75 1.287(3) . ?
C46 C45 1.373(3) . ?
C46 C47 1.404(3) . ?
C39 C38 1.372(4) . ?
C39 C40 1.387(4) . ?
C48 C43 1.392(3) . ?
C48 C47 1.392(3) . ?
C38 C37 1.391(3) . ?
C9 C14 1.397(3) . ?
C9 C10 1.395(3) . ?
C9 C8 1.449(3) . ?
C20 C15 1.382(4) . ?
C20 C19 1.391(3) . ?
C49 C47 1.448(3) . ?
N2 C8 1.278(3) . ?
C34 C35 1.491(4) . ?
C18 C19 1.400(3) . ?
C18 C17 1.403(3) . ?
C18 C75 1.447(3) . ?
C24 C28 1.431(3) . ?
C24 C25 1.433(3) . ?
C24 C22 1.463(3) . ?
C4 C3 1.409(4) . ?
C4 C5 1.411(3) . ?
C13 C14 1.373(3) . ?
C13 C12 1.394(4) . ?
C52 C53 1.426(4) . ?
C52 C56 1.435(4) . ?
C52 C50 1.473(3) . ?
C37 C42 1.403(3) . ?
C37 C36 1.452(3) . ?
C17 C16 1.375(4) . ?
C12 C11 1.373(3) . ?
C43 C44 1.380(3) . ?
C2 C3 1.415(4) . ?
C2 C1 1.436(3) . ?
C15 C16 1.381(4) . ?
C7 C6 1.494(3) . ?
C28 C27 1.416(4) . ?
C1 C5 1.437(3) . ?
C1 C6 1.460(3) . ?
C45 C44 1.385(4) . ?
C11 C10 1.392(3) . ?
C56 C55 1.415(4) . ?
C54 C53 1.420(3) . ?
C54 C55 1.419(4) . ?
C31 C32 1.413(4) . ?
C31 C30 1.417(3) . ?
C50 C51 1.495(4) . ?
C22 C23 1.491(4) . ?
C25 C26 1.409(4) . ?
C33 C32 1.419(4) . ?
C26 C27 1.415(4) . ?

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
C2 Fe1 C28 108.75(10) . . ?
C2 Fe1 C24 135.87(10) . . ?
C28 Fe1 C24 41.14(10) . . ?
C2 Fe1 C25 177.06(10) . . ?
C28 Fe1 C25 68.85(11) . . ?
C24 Fe1 C25 41.19(10) . . ?
C2 Fe1 C1 41.33(10) . . ?
C28 Fe1 C1 113.22(10) . . ?
C24 Fe1 C1 110.85(10) . . ?
C25 Fe1 C1 137.54(10) . . ?
C2 Fe1 C3 40.70(10) . . ?
C28 Fe1 C3 133.97(11) . . ?
C24 Fe1 C3 174.93(10) . . ?
C25 Fe1 C3 142.21(11) . . ?
C1 Fe1 C3 68.87(10) . . ?
C2 Fe1 C26 140.85(11) . . ?
C28 Fe1 C26 68.31(11) . . ?
C24 Fe1 C26 68.66(10) . . ?
C25 Fe1 C26 40.40(11) . . ?
C1 Fe1 C26 177.27(11) . . ?
C3 Fe1 C26 111.87(11) . . ?
C2 Fe1 C5 68.99(10) . . ?
C28 Fe1 C5 144.77(10) . . ?
C24 Fe1 C5 115.13(10) . . ?
C25 Fe1 C5 111.86(11) . . ?
C1 Fe1 C5 41.19(10) . . ?
C3 Fe1 C5 68.23(10) . . ?
C26 Fe1 C5 136.33(11) . . ?
C2 Fe1 C27 111.19(11) . . ?
C28 Fe1 C27 40.55(10) . . ?
C24 Fe1 C27 68.71(10) . . ?
C25 Fe1 C27 68.25(11) . . ?
C1 Fe1 C27 142.17(11) . . ?
C3 Fe1 C27 108.22(10) . . ?
C26 Fe1 C27 40.42(12) . . ?
C5 Fe1 C27 174.65(10) . . ?
C2 Fe1 C4 68.27(10) . . ?
C28 Fe1 C4 173.72(10) . . ?
C24 Fe1 C4 144.69(10) . . ?
C25 Fe1 C4 114.29(11) . . ?
C1 Fe1 C4 68.53(10) . . ?
C3 Fe1 C4 40.28(10) . . ?
C26 Fe1 C4 110.21(11) . . ?
C5 Fe1 C4 40.26(10) . . ?
C27 Fe1 C4 134.50(11) . . ?
C52 Fe2 C33 136.64(10) . . ?
C52 Fe2 C56 41.17(10) . . ?
C33 Fe2 C56 177.50(10) . . ?
C52 Fe2 C29 110.33(10) . . ?
C33 Fe2 C29 41.13(10) . . ?
C56 Fe2 C29 136.82(10) . . ?
C52 Fe2 C53 40.84(10) . . ?
C33 Fe2 C53 110.29(11) . . ?
C56 Fe2 C53 68.72(11) . . ?
C29 Fe2 C53 113.02(10) . . ?
C52 Fe2 C30 113.24(10) . . ?
C33 Fe2 C30 68.89(10) . . ?
C56 Fe2 C30 110.40(11) . . ?
C29 Fe2 C30 41.15(10) . . ?
C53 Fe2 C30 143.05(10) . . ?
C52 Fe2 C32 176.74(11) . . ?
C33 Fe2 C32 40.58(10) . . ?
C56 Fe2 C32 141.67(10) . . ?
C29 Fe2 C32 68.55(10) . . ?
C53 Fe2 C32 136.39(11) . . ?
C30 Fe2 C32 68.11(10) . . ?
C52 Fe2 C31 142.61(10) . . ?
C33 Fe2 C31 68.28(11) . . ?
C56 Fe2 C31 112.87(11) . . ?
C29 Fe2 C31 68.51(10) . . ?
C53 Fe2 C31 176.08(10) . . ?
C30 Fe2 C31 40.37(10) . . ?
C32 Fe2 C31 40.25(11) . . ?
C52 Fe2 C55 68.33(10) . . ?
C33 Fe2 C55 141.78(10) . . ?
C56 Fe2 C55 40.32(10) . . ?
C29 Fe2 C55 176.81(11) . . ?
C53 Fe2 C55 68.04(10) . . ?
C30 Fe2 C55 136.30(11) . . ?
C32 Fe2 C55 112.95(10) . . ?
C31 Fe2 C55 110.64(10) . . ?
C52 Fe2 C54 68.19(10) . . ?
C33 Fe2 C54 112.86(11) . . ?
C56 Fe2 C54 68.01(11) . . ?
C29 Fe2 C54 142.43(11) . . ?
C53 Fe2 C54 40.34(10) . . ?
C30 Fe2 C54 176.02(10) . . ?
C32 Fe2 C54 110.68(10) . . ?
C31 Fe2 C54 136.36(10) . . ?
C55 Fe2 C54 40.22(11) . . ?
C34 N5 N6 113.8(2) . . ?
C50 N7 N8 114.6(2) . . ?
C49 N8 N7 113.6(2) . . ?
C22 N3 N4 113.6(2) . . ?
O6 C41 C40 118.6(2) . . ?
O6 C41 C42 121.5(2) . . ?
C40 C41 C42 119.8(2) . . ?
C6 N1 N2 114.8(2) . . ?
C33 C29 C30 107.0(2) . . ?
C33 C29 C34 128.2(2) . . ?
C30 C29 C34 124.6(2) . . ?
C33 C29 Fe2 68.99(14) . . ?
C30 C29 Fe2 69.47(13) . . ?
C34 C29 Fe2 123.73(17) . . ?
C36 N6 N5 113.7(2) . . ?
C75 N4 N3 113.9(2) . . ?
C45 C46 C47 120.4(2) . . ?
C38 C39 C40 119.9(2) . . ?
O7 C48 C43 116.4(2) . . ?
O7 C48 C47 123.4(2) . . ?
C43 C48 C47 120.2(2) . . ?
C39 C38 C37 120.9(2) . . ?
C14 C9 C10 119.0(2) . . ?
C14 C9 C8 119.8(2) . . ?
C10 C9 C8 121.2(2) . . ?
O3 C20 C15 117.9(2) . . ?
O3 C20 C19 122.8(2) . . ?
C15 C20 C19 119.4(2) . . ?
N8 C49 C47 121.4(2) . . ?
C8 N2 N1 113.6(2) . . ?
N5 C34 C29 115.6(2) . . ?
N5 C34 C35 124.8(2) . . ?
C29 C34 C35 119.6(2) . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 C75 121.2(2) . . ?
C17 C18 C75 119.8(2) . . ?
C28 C24 C25 107.0(2) . . ?
C28 C24 C22 125.6(2) . . ?
C25 C24 C22 127.4(2) . . ?
C28 C24 Fe1 69.37(14) . . ?
C25 C24 Fe1 69.39(14) . . ?
C22 C24 Fe1 124.16(16) . . ?
C3 C4 C5 108.7(2) . . ?
C3 C4 Fe1 69.40(15) . . ?
C5 C4 Fe1 69.67(14) . . ?
C14 C13 C12 119.8(2) . . ?
C53 C52 C56 107.7(2) . . ?
C53 C52 C50 125.8(2) . . ?
C56 C52 C50 126.5(2) . . ?
C53 C52 Fe2 70.02(14) . . ?
C56 C52 Fe2 69.60(14) . . ?
C50 C52 Fe2 126.38(17) . . ?
C38 C37 C42 119.1(2) . . ?
C38 C37 C36 120.4(2) . . ?
C42 C37 C36 120.5(2) . . ?
C41 C40 C39 120.6(2) . . ?
C16 C17 C18 120.3(2) . . ?
C11 C12 C13 119.8(2) . . ?
O8 C43 C44 119.8(2) . . ?
O8 C43 C48 120.0(2) . . ?
C44 C43 C48 120.2(2) . . ?
C3 C2 C1 108.0(2) . . ?
C3 C2 Fe1 70.07(14) . . ?
C1 C2 Fe1 69.66(13) . . ?
C16 C15 C20 121.0(2) . . ?
C17 C16 C15 120.0(2) . . ?
C27 C28 C24 108.2(2) . . ?
C27 C28 Fe1 70.30(15) . . ?
C24 C28 Fe1 69.49(14) . . ?
C2 C1 C5 107.0(2) . . ?
C2 C1 C6 126.5(2) . . ?
C5 C1 C6 126.5(2) . . ?
C2 C1 Fe1 69.01(13) . . ?
C5 C1 Fe1 69.74(14) . . ?
C6 C1 Fe1 126.24(17) . . ?
N4 C75 C18 121.1(2) . . ?
N6 C36 C37 121.7(2) . . ?
C46 C45 C44 120.5(2) . . ?
N2 C8 C9 121.8(2) . . ?
C48 C47 C46 118.8(2) . . ?
C48 C47 C49 121.1(2) . . ?
C46 C47 C49 119.9(2) . . ?
O2 C11 C12 119.2(2) . . ?
O2 C11 C10 120.0(2) . . ?
C12 C11 C10 120.8(2) . . ?
O1 C10 C11 117.1(2) . . ?
O1 C10 C9 123.3(2) . . ?
C11 C10 C9 119.6(2) . . ?
C43 C44 C45 119.8(2) . . ?
O5 C42 C41 117.8(2) . . ?
O5 C42 C37 122.4(2) . . ?
C41 C42 C37 119.8(2) . . ?
C55 C56 C52 107.8(2) . . ?
C55 C56 Fe2 70.54(15) . . ?
C52 C56 Fe2 69.23(14) . . ?
C53 C54 C55 108.2(2) . . ?
C53 C54 Fe2 69.17(14) . . ?
C55 C54 Fe2 69.68(15) . . ?
C32 C31 C30 108.6(2) . . ?
C32 C31 Fe2 69.78(14) . . ?
C30 C31 Fe2 69.67(13) . . ?
C54 C53 C52 107.9(2) . . ?
C54 C53 Fe2 70.48(14) . . ?
C52 C53 Fe2 69.14(14) . . ?
N7 C50 C52 116.0(2) . . ?
N7 C50 C51 126.7(2) . . ?
C52 C50 C51 117.3(2) . . ?
N3 C22 C24 115.9(2) . . ?
N3 C22 C23 124.5(2) . . ?
C24 C22 C23 119.6(2) . . ?
C4 C3 C2 108.4(2) . . ?
C4 C3 Fe1 70.31(14) . . ?
C2 C3 Fe1 69.23(14) . . ?
C26 C25 C24 108.2(2) . . ?
C26 C25 Fe1 70.10(15) . . ?
C24 C25 Fe1 69.42(14) . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 Fe1 70.07(14) . . ?
C1 C5 Fe1 69.07(14) . . ?
C32 C33 C29 108.1(2) . . ?
C32 C33 Fe2 70.25(14) . . ?
C29 C33 Fe2 69.88(14) . . ?
C31 C32 C33 108.4(2) . . ?
C31 C32 Fe2 69.97(14) . . ?
C33 C32 Fe2 69.17(14) . . ?
N1 C6 C1 116.1(2) . . ?
N1 C6 C7 126.3(2) . . ?
C1 C6 C7 117.6(2) . . ?
O4 C19 C20 118.1(2) . . ?
O4 C19 C18 121.7(2) . . ?
C20 C19 C18 120.2(2) . . ?
C25 C26 C27 108.6(2) . . ?
C25 C26 Fe1 69.51(15) . . ?
C27 C26 Fe1 70.02(15) . . ?
C56 C55 C54 108.4(2) . . ?
C56 C55 Fe2 69.14(14) . . ?
C54 C55 Fe2 70.10(15) . . ?
C13 C14 C9 120.9(2) . . ?
C28 C27 C26 108.0(2) . . ?
C28 C27 Fe1 69.15(14) . . ?
C26 C27 Fe1 69.56(16) . . ?
C31 C30 C29 107.9(2) . . ?
C31 C30 Fe2 69.97(14) . . ?
C29 C30 Fe2 69.39(14) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_Zn4Dy4
_database_code_depnum_ccdc_archive 'CCDC 1486758'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H100 Dy4 Fe4 N16 O25 Zn4'
_chemical_formula_sum            'C120 H100 Dy4 Fe4 N16 O25 Zn4'
_chemical_formula_weight         3301.12

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'
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   I2/m

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

_cell_length_a                   24.5002(17)
_cell_length_b                   10.6328(6)
_cell_length_c                   31.5213(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.362(3)
_cell_angle_gamma                90.00
_cell_volume                     8187.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9232
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.20

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3240.0
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27569
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8042
_reflns_number_gt                4772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0787P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8042
_refine_ls_number_parameters     417
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      5.160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 1.039853(15) 1.0000 0.930168(11) 0.077 Uani 1 2 d SU . .
Dy2 Dy 0.906461(15) 1.0000 0.963065(11) 0.072 Uani 1 2 d SU . .
Zn2 Zn 0.76870(3) 1.0000 0.93918(3) 0.047 Uani 1 2 d SU . .
Zn1 Zn 1.06161(4) 1.0000 0.82524(3) 0.046 Uani 1 2 d SU . .
Fe2 Fe 0.54447(4) 1.0000 0.86598(3) 0.044 Uani 1 2 d SU . .
Fe1 Fe 1.15610(5) 1.0000 0.66351(3) 0.046 Uani 1 2 d SU . .
O5A O 1.0000 1.0000 1.0000 0.073 Uani 1 4 d SU . .
O9 O 0.7803(2) 1.0000 0.87816(15) 0.042 Uani 1 2 d SU . .
O8 O 0.8699(2) 1.0000 0.89375(15) 0.051 Uani 1 2 d SU . .
O7 O 0.82747(15) 0.8765(5) 0.96464(11) 0.063 Uani 1 1 d U . .
N2 N 1.04451(18) 0.8527(6) 0.78144(13) 0.045 Uani 1 1 d U . .
O3 O 1.1271(2) 1.0000 0.90788(17) 0.068 Uani 1 2 d SU . .
O6 O 0.91212(16) 0.8634(6) 1.02191(11) 0.078 Uani 1 1 d U . .
O1 O 1.03223(15) 0.8767(5) 0.86847(11) 0.062 Uani 1 1 d U . .
O2 O 0.96422(15) 0.8633(6) 0.92944(12) 0.071 Uani 1 1 d U . .
C34 C 0.8288(3) 1.0000 0.8675(2) 0.042 Uani 1 2 d SU . .
N1 N 1.06451(17) 0.8558(5) 0.74051(13) 0.041 Uani 1 1 d U . .
C14 C 0.8664(2) 0.7940(8) 1.02972(19) 0.063 Uani 1 1 d U . .
N4 N 0.65787(18) 0.8560(6) 0.93373(14) 0.044 Uani 1 1 d U . .
C26 C 0.5115(2) 0.8493(8) 0.83430(19) 0.056 Uani 1 1 d U . .
H26 H 0.4861 0.8522 0.8088 0.067 Uiso 1 1 calc R . .
O4 O 1.1410(2) 1.0000 0.83879(15) 0.038 Uani 1 2 d SU . .
N3 N 0.71374(17) 0.8503(5) 0.95042(14) 0.041 Uani 1 1 d U . .
C5 C 1.1159(2) 0.8328(7) 0.73970(17) 0.044 Uani 1 1 d U . .
C35 C 0.8383(3) 1.0000 0.8213(2) 0.044 Uani 1 2 d SU . .
H35A H 0.8058 1.0282 0.8051 0.066 Uiso 0.50 1 calc PR . .
H35B H 0.8471 0.9163 0.8126 0.066 Uiso 0.50 1 calc PR . .
H35C H 0.8681 1.0555 0.8164 0.066 Uiso 0.50 1 calc PR . .
C16 C 0.7715(2) 0.7519(8) 1.00803(18) 0.054 Uani 1 1 d U . .
C24 C 0.5903(2) 0.8415(7) 0.87793(18) 0.040 Uani 1 1 d U . .
C18 C 0.8137(3) 0.6642(8) 1.0728(2) 0.068 Uani 1 1 d U . .
H18 H 0.8116 0.6158 1.0972 0.081 Uiso 1 1 calc R . .
C37 C 1.2192(3) 1.0000 0.8892(3) 0.056 Uani 1 2 d SU . .
H37A H 1.2310 1.0837 0.8967 0.084 Uiso 0.50 1 calc PR . .
H37B H 1.2376 0.9717 0.8652 0.084 Uiso 0.50 1 calc PR . .
H37C H 1.2277 0.9446 0.9128 0.084 Uiso 0.50 1 calc PR . .
C22 C 0.6888(2) 0.8011(7) 0.86347(18) 0.050 Uani 1 1 d U . .
H22A H 0.6876 0.8633 0.8414 0.075 Uiso 1 1 calc R . .
H22B H 0.6797 0.7203 0.8513 0.075 Uiso 1 1 calc R . .
H22C H 0.7249 0.7982 0.8776 0.075 Uiso 1 1 calc R . .
C15 C 0.8206(2) 0.8097(8) 0.99957(18) 0.055 Uani 1 1 d U . .
C36 C 1.1580(3) 1.0000 0.8780(3) 0.040 Uani 1 2 d SU . .
C4 C 1.1372(2) 0.8413(6) 0.69687(18) 0.039 Uani 1 1 d U . .
C25 C 0.5683(2) 0.8455(7) 0.83495(18) 0.047 Uani 1 1 d U . .
H25 H 0.5896 0.8455 0.8099 0.057 Uiso 1 1 calc R . .
C21 C 0.6489(2) 0.8342(7) 0.89461(18) 0.044 Uani 1 1 d U . .
C7 C 1.0028(2) 0.7760(7) 0.78334(19) 0.048 Uani 1 1 d U . .
H7 H 0.9922 0.7294 0.7591 0.058 Uiso 1 1 calc R . .
C8 C 0.9721(2) 0.7586(7) 0.8203(2) 0.053 Uani 1 1 d U . .
C13 C 0.9863(2) 0.8119(7) 0.85973(17) 0.048 Uani 1 1 d U . .
C20 C 0.7211(2) 0.7726(7) 0.98171(17) 0.050 Uani 1 1 d U . .
H20 H 0.6910 0.7249 0.9881 0.059 Uiso 1 1 calc R . .
C1 C 1.1962(3) 0.8458(8) 0.6437(2) 0.059 Uani 1 1 d U . .
H1 H 1.2299 0.8463 0.6288 0.071 Uiso 1 1 calc R . .
C6 C 1.1555(2) 0.7951(7) 0.77560(17) 0.052 Uani 1 1 d U . .
H6A H 1.1839 0.8572 0.7794 0.079 Uiso 1 1 calc R . .
H6B H 1.1713 0.7153 0.7694 0.079 Uiso 1 1 calc R . .
H6C H 1.1368 0.7885 0.8012 0.079 Uiso 1 1 calc R . .
C23 C 0.5449(2) 0.8443(7) 0.90428(19) 0.054 Uani 1 1 d U . .
H23 H 0.5473 0.8441 0.9355 0.065 Uiso 1 1 calc R . .
C3 C 1.1054(2) 0.8483(7) 0.65703(17) 0.047 Uani 1 1 d U . .
H3 H 1.0654 0.8504 0.6529 0.056 Uiso 1 1 calc R . .
C12 C 0.9506(2) 0.7982(8) 0.89344(19) 0.059 Uani 1 1 d U . .
C19 C 0.8617(3) 0.7230(8) 1.06523(18) 0.067 Uani 1 1 d U . .
H19 H 0.8919 0.7141 1.0848 0.081 Uiso 1 1 calc R . .
C17 C 0.7686(3) 0.6769(8) 1.04440(19) 0.065 Uani 1 1 d U . .
H17 H 0.7362 0.6357 1.0493 0.077 Uiso 1 1 calc R . .
C2 C 1.1425(3) 0.8466(7) 0.62448(19) 0.057 Uani 1 1 d U . .
H2 H 1.1324 0.8494 0.5938 0.068 Uiso 1 1 calc R . .
C11 C 0.9034(3) 0.7272(7) 0.8855(2) 0.062 Uani 1 1 d U . .
H11 H 0.8794 0.7189 0.9068 0.075 Uiso 1 1 calc R . .
C9 C 0.9246(3) 0.6827(7) 0.8138(2) 0.056 Uani 1 1 d U . .
H9 H 0.9161 0.6432 0.7878 0.068 Uiso 1 1 calc R . .
C10 C 0.8912(3) 0.6686(7) 0.8471(2) 0.067 Uani 1 1 d U . .
H10 H 0.8600 0.6188 0.8433 0.080 Uiso 1 1 calc R . .
C41 C 0.4966(2) 0.8499(7) 0.87719(19) 0.051 Uani 1 1 d U . .
H41 H 0.4592 0.8533 0.8862 0.061 Uiso 1 1 calc R . .
C40 C 1.1932(2) 0.8403(7) 0.68769(19) 0.052 Uani 1 1 d U . .
H40 H 1.2246 0.8378 0.7089 0.063 Uiso 1 1 calc R . .


_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 O3 2.300(5) . ?
Dy1 O1 2.341(5) 6_575 ?
Dy1 O1 2.341(5) . ?
Dy1 O6 2.346(5) 5_777 ?
Dy1 O6 2.346(5) 2_757 ?
Dy1 O2 2.354(5) . ?
Dy1 O2 2.354(5) 6_575 ?
Dy1 O5A 2.4750(4) . ?
Dy1 Zn1 3.3900(9) . ?
Dy1 Dy2 3.5031(6) . ?
Dy1 Dy2 3.5188(5) 5_777 ?
Dy2 O8 2.298(5) . ?
Dy2 O2 2.338(5) 6_575 ?
Dy2 O2 2.338(5) . ?
Dy2 O7 2.342(5) . ?
Dy2 O7 2.342(5) 6_575 ?
Dy2 O6 2.351(5) 6_575 ?
Dy2 O6 2.351(5) . ?
Dy2 O5A 2.4903(4) . ?
Dy2 Zn2 3.4017(10) . ?
Dy2 Dy1 3.5188(5) 5_777 ?
Zn2 O9 1.966(5) . ?
Zn2 O7 2.065(5) 6_575 ?
Zn2 O7 2.065(4) . ?
Zn2 N3 2.132(5) . ?
Zn2 N3 2.132(5) 6_575 ?
Zn1 O4 1.958(5) . ?
Zn1 O1 2.060(4) . ?
Zn1 O1 2.060(4) 6_575 ?
Zn1 N2 2.109(5) 6_575 ?
Zn1 N2 2.109(5) . ?
Fe2 C25 2.020(7) 6_575 ?
Fe2 C25 2.020(7) . ?
Fe2 C26 2.023(7) . ?
Fe2 C26 2.023(7) 6_575 ?
Fe2 C41 2.028(7) . ?
Fe2 C41 2.028(7) 6_575 ?
Fe2 C24 2.044(7) 6_575 ?
Fe2 C24 2.044(7) . ?
Fe2 C23 2.048(7) . ?
Fe2 C23 2.048(7) 6_575 ?
Fe1 C1 2.034(7) . ?
Fe1 C1 2.034(7) 6_575 ?
Fe1 C3 2.036(7) 6_575 ?
Fe1 C3 2.036(7) . ?
Fe1 C40 2.046(7) . ?
Fe1 C40 2.046(7) 6_575 ?
Fe1 C2 2.054(7) . ?
Fe1 C2 2.054(7) 6_575 ?
Fe1 C4 2.059(6) . ?
Fe1 C4 2.060(6) 6_575 ?
O5A Dy1 2.4750(4) 5_777 ?
O5A Dy2 2.4902(4) 5_777 ?
O9 C34 1.257(9) . ?
O8 C34 1.253(9) . ?
O7 C15 1.332(7) . ?
N2 C7 1.312(8) . ?
N2 N1 1.415(6) . ?
O3 C36 1.253(8) . ?
O6 C14 1.380(9) . ?
O6 Dy1 2.346(5) 5_777 ?
O1 C13 1.330(7) . ?
O2 C12 1.349(9) . ?
C34 C35 1.493(10) . ?
N1 C5 1.284(7) . ?
C14 C19 1.362(10) . ?
C14 C15 1.424(8) . ?
N4 C21 1.258(7) . ?
N4 N3 1.430(6) . ?
C26 C25 1.392(8) . ?
C26 C41 1.427(8) . ?
O4 C36 1.275(9) . ?
N3 C20 1.288(8) . ?
C5 C4 1.486(7) . ?
C5 C6 1.488(8) . ?
C16 C15 1.394(9) . ?
C16 C17 1.403(9) . ?
C16 C20 1.451(8) . ?
C24 C25 1.420(8) . ?
C24 C23 1.438(8) . ?
C24 C21 1.491(8) . ?
C18 C19 1.368(10) . ?
C18 C17 1.375(9) . ?
C37 C36 1.513(11) . ?
C22 C21 1.480(7) . ?
C4 C40 1.426(8) . ?
C4 C3 1.428(8) . ?
C7 C8 1.447(8) . ?
C8 C13 1.385(9) . ?
C8 C9 1.417(9) . ?
C13 C12 1.434(7) . ?
C1 C40 1.394(8) . ?
C1 C2 1.407(9) . ?
C23 C41 1.408(8) . ?
C3 C2 1.422(8) . ?
C12 C11 1.388(10) . ?
C11 C10 1.376(10) . ?
C9 C10 1.387(8) . ?

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
O3 Dy1 O1 76.32(14) . 6_575 ?
O3 Dy1 O1 76.32(14) . . ?
O1 Dy1 O1 68.1(3) 6_575 . ?
O3 Dy1 O6 76.38(14) . 5_777 ?
O1 Dy1 O6 101.10(19) 6_575 5_777 ?
O1 Dy1 O6 152.36(13) . 5_777 ?
O3 Dy1 O6 76.38(14) . 2_757 ?
O1 Dy1 O6 152.36(13) 6_575 2_757 ?
O1 Dy1 O6 101.10(19) . 2_757 ?
O6 Dy1 O6 76.5(3) 5_777 2_757 ?
O3 Dy1 O2 138.27(14) . . ?
O1 Dy1 O2 108.95(15) 6_575 . ?
O1 Dy1 O2 68.47(15) . . ?
O6 Dy1 O2 138.11(15) 5_777 . ?
O6 Dy1 O2 88.86(16) 2_757 . ?
O3 Dy1 O2 138.27(14) . 6_575 ?
O1 Dy1 O2 68.47(15) 6_575 6_575 ?
O1 Dy1 O2 108.95(15) . 6_575 ?
O6 Dy1 O2 88.86(16) 5_777 6_575 ?
O6 Dy1 O2 138.10(14) 2_757 6_575 ?
O2 Dy1 O2 76.3(3) . 6_575 ?
O3 Dy1 O5A 135.26(14) . . ?
O1 Dy1 O5A 136.62(10) 6_575 . ?
O1 Dy1 O5A 136.62(11) . . ?
O6 Dy1 O5A 68.89(10) 5_777 . ?
O6 Dy1 O5A 68.89(10) 2_757 . ?
O2 Dy1 O5A 69.22(10) . . ?
O2 Dy1 O5A 69.21(10) 6_575 . ?
O3 Dy1 Zn1 58.88(14) . . ?
O1 Dy1 Zn1 36.69(12) 6_575 . ?
O1 Dy1 Zn1 36.69(12) . . ?
O6 Dy1 Zn1 121.32(11) 5_777 . ?
O6 Dy1 Zn1 121.32(11) 2_757 . ?
O2 Dy1 Zn1 99.94(10) . . ?
O2 Dy1 Zn1 99.94(10) 6_575 . ?
O5A Dy1 Zn1 165.86(2) . . ?
O3 Dy1 Dy2 179.44(14) . . ?
O1 Dy1 Dy2 103.22(9) 6_575 . ?
O1 Dy1 Dy2 103.22(9) . . ?
O6 Dy1 Dy2 104.06(9) 5_777 . ?
O6 Dy1 Dy2 104.06(9) 2_757 . ?
O2 Dy1 Dy2 41.53(13) . . ?
O2 Dy1 Dy2 41.52(13) 6_575 . ?
O5A Dy1 Dy2 45.307(9) . . ?
Zn1 Dy1 Dy2 120.55(2) . . ?
O3 Dy1 Dy2 90.21(14) . 5_777 ?
O1 Dy1 Dy2 142.63(12) 6_575 5_777 ?
O1 Dy1 Dy2 142.64(12) . 5_777 ?
O6 Dy1 Dy2 41.55(13) 5_777 5_777 ?
O6 Dy1 Dy2 41.55(13) 2_757 5_777 ?
O2 Dy1 Dy2 104.25(9) . 5_777 ?
O2 Dy1 Dy2 104.24(9) 6_575 5_777 ?
O5A Dy1 Dy2 45.046(9) . 5_777 ?
Zn1 Dy1 Dy2 149.10(2) . 5_777 ?
Dy2 Dy1 Dy2 90.353(13) . 5_777 ?
O8 Dy2 O2 76.99(13) . 6_575 ?
O8 Dy2 O2 76.99(13) . . ?
O2 Dy2 O2 76.9(3) 6_575 . ?
O8 Dy2 O7 75.92(14) . . ?
O2 Dy2 O7 152.57(14) 6_575 . ?
O2 Dy2 O7 101.00(19) . . ?
O8 Dy2 O7 75.92(13) . 6_575 ?
O2 Dy2 O7 101.00(18) 6_575 6_575 ?
O2 Dy2 O7 152.57(14) . 6_575 ?
O7 Dy2 O7 68.2(2) . 6_575 ?
O8 Dy2 O6 138.19(15) . 6_575 ?
O2 Dy2 O6 88.41(16) 6_575 6_575 ?
O2 Dy2 O6 137.74(15) . 6_575 ?
O7 Dy2 O6 109.19(15) . 6_575 ?
O7 Dy2 O6 68.68(15) 6_575 6_575 ?
O8 Dy2 O6 138.19(15) . . ?
O2 Dy2 O6 137.73(15) 6_575 . ?
O2 Dy2 O6 88.42(16) . . ?
O7 Dy2 O6 68.68(15) . . ?
O7 Dy2 O6 109.19(15) 6_575 . ?
O6 Dy2 O6 76.3(3) 6_575 . ?
O8 Dy2 O5A 136.32(13) . . ?
O2 Dy2 O5A 69.19(11) 6_575 . ?
O2 Dy2 O5A 69.19(11) . . ?
O7 Dy2 O5A 136.27(11) . . ?
O7 Dy2 O5A 136.27(11) 6_575 . ?
O6 Dy2 O5A 68.55(11) 6_575 . ?
O6 Dy2 O5A 68.54(11) . . ?
O8 Dy2 Zn2 58.71(13) . . ?
O2 Dy2 Zn2 121.61(11) 6_575 . ?
O2 Dy2 Zn2 121.61(12) . . ?
O7 Dy2 Zn2 36.60(12) . . ?
O7 Dy2 Zn2 36.60(12) 6_575 . ?
O6 Dy2 Zn2 99.94(10) 6_575 . ?
O6 Dy2 Zn2 99.94(10) . . ?
O5A Dy2 Zn2 164.97(2) . . ?
O8 Dy2 Dy1 91.37(13) . . ?
O2 Dy2 Dy1 41.87(13) 6_575 . ?
O2 Dy2 Dy1 41.87(13) . . ?
O7 Dy2 Dy1 142.86(12) . . ?
O7 Dy2 Dy1 142.86(12) 6_575 . ?
O6 Dy2 Dy1 103.48(9) 6_575 . ?
O6 Dy2 Dy1 103.48(9) . . ?
O5A Dy2 Dy1 44.952(9) . . ?
Zn2 Dy2 Dy1 150.082(19) . . ?
O8 Dy2 Dy1 178.98(13) . 5_777 ?
O2 Dy2 Dy1 103.80(9) 6_575 5_777 ?
O2 Dy2 Dy1 103.80(9) . 5_777 ?
O7 Dy2 Dy1 103.25(9) . 5_777 ?
O7 Dy2 Dy1 103.24(9) 6_575 5_777 ?
O6 Dy2 Dy1 41.43(14) 6_575 5_777 ?
O6 Dy2 Dy1 41.43(14) . 5_777 ?
O5A Dy2 Dy1 44.696(9) . 5_777 ?
Zn2 Dy2 Dy1 120.271(18) . 5_777 ?
Dy1 Dy2 Dy1 89.648(13) . 5_777 ?
O9 Zn2 O7 103.39(16) . 6_575 ?
O9 Zn2 O7 103.39(15) . . ?
O7 Zn2 O7 78.9(3) 6_575 . ?
O9 Zn2 N3 107.64(15) . . ?
O7 Zn2 N3 147.20(17) 6_575 . ?
O7 Zn2 N3 83.75(19) . . ?
O9 Zn2 N3 107.64(15) . 6_575 ?
O7 Zn2 N3 83.75(19) 6_575 6_575 ?
O7 Zn2 N3 147.20(17) . 6_575 ?
N3 Zn2 N3 96.6(3) . 6_575 ?
O9 Zn2 Dy2 90.07(15) . . ?
O7 Zn2 Dy2 42.55(14) 6_575 . ?
O7 Zn2 Dy2 42.55(14) . . ?
N3 Zn2 Dy2 126.28(13) . . ?
N3 Zn2 Dy2 126.28(13) 6_575 . ?
O4 Zn1 O1 104.29(15) . . ?
O4 Zn1 O1 104.28(15) . 6_575 ?
O1 Zn1 O1 79.1(3) . 6_575 ?
O4 Zn1 N2 106.70(15) . 6_575 ?
O1 Zn1 N2 147.54(17) . 6_575 ?
O1 Zn1 N2 84.16(19) 6_575 6_575 ?
O4 Zn1 N2 106.70(15) . . ?
O1 Zn1 N2 84.16(19) . . ?
O1 Zn1 N2 147.55(18) 6_575 . ?
N2 Zn1 N2 95.9(3) 6_575 . ?
O4 Zn1 Dy1 90.83(14) . . ?
O1 Zn1 Dy1 42.76(14) . . ?
O1 Zn1 Dy1 42.76(14) 6_575 . ?
N2 Zn1 Dy1 126.91(13) 6_575 . ?
N2 Zn1 Dy1 126.91(13) . . ?
C25 Fe2 C25 108.8(4) 6_575 . ?
C25 Fe2 C26 121.6(3) 6_575 . ?
C25 Fe2 C26 40.3(2) . . ?
C25 Fe2 C26 40.3(2) 6_575 6_575 ?
C25 Fe2 C26 121.6(3) . 6_575 ?
C26 Fe2 C26 104.7(4) . 6_575 ?
C25 Fe2 C41 156.4(3) 6_575 . ?
C25 Fe2 C41 68.7(3) . . ?
C26 Fe2 C41 41.2(2) . . ?
C26 Fe2 C41 119.6(3) 6_575 . ?
C25 Fe2 C41 68.7(3) 6_575 6_575 ?
C25 Fe2 C41 156.4(3) . 6_575 ?
C26 Fe2 C41 119.6(3) . 6_575 ?
C26 Fe2 C41 41.2(2) 6_575 6_575 ?
C41 Fe2 C41 103.8(4) . 6_575 ?
C25 Fe2 C24 40.9(2) 6_575 6_575 ?
C25 Fe2 C24 125.7(2) . 6_575 ?
C26 Fe2 C24 159.5(2) . 6_575 ?
C26 Fe2 C24 68.4(3) 6_575 6_575 ?
C41 Fe2 C24 159.0(2) . 6_575 ?
C41 Fe2 C24 68.7(3) 6_575 6_575 ?
C25 Fe2 C24 125.7(2) 6_575 . ?
C25 Fe2 C24 40.9(2) . . ?
C26 Fe2 C24 68.4(3) . . ?
C26 Fe2 C24 159.5(2) 6_575 . ?
C41 Fe2 C24 68.7(3) . . ?
C41 Fe2 C24 159.0(2) 6_575 . ?
C24 Fe2 C24 111.0(3) 6_575 . ?
C25 Fe2 C23 162.4(2) 6_575 . ?
C25 Fe2 C23 68.9(3) . . ?
C26 Fe2 C23 68.6(3) . . ?
C26 Fe2 C23 156.2(2) 6_575 . ?
C41 Fe2 C23 40.4(2) . . ?
C41 Fe2 C23 120.7(3) 6_575 . ?
C24 Fe2 C23 125.4(3) 6_575 . ?
C24 Fe2 C23 41.1(2) . . ?
C25 Fe2 C23 68.9(3) 6_575 6_575 ?
C25 Fe2 C23 162.4(2) . 6_575 ?
C26 Fe2 C23 156.2(2) . 6_575 ?
C26 Fe2 C23 68.6(3) 6_575 6_575 ?
C41 Fe2 C23 120.7(3) . 6_575 ?
C41 Fe2 C23 40.4(2) 6_575 6_575 ?
C24 Fe2 C23 41.1(2) 6_575 6_575 ?
C24 Fe2 C23 125.4(3) . 6_575 ?
C23 Fe2 C23 107.8(4) . 6_575 ?
C1 Fe1 C1 107.4(4) . 6_575 ?
C1 Fe1 C3 155.9(3) . 6_575 ?
C1 Fe1 C3 68.7(3) 6_575 6_575 ?
C1 Fe1 C3 68.7(3) . . ?
C1 Fe1 C3 155.9(3) 6_575 . ?
C3 Fe1 C3 104.8(4) 6_575 . ?
C1 Fe1 C40 40.0(2) . . ?
C1 Fe1 C40 124.8(3) 6_575 . ?
C3 Fe1 C40 160.9(2) 6_575 . ?
C3 Fe1 C40 68.3(3) . . ?
C1 Fe1 C40 124.8(3) . 6_575 ?
C1 Fe1 C40 40.0(2) 6_575 6_575 ?
C3 Fe1 C40 68.3(3) 6_575 6_575 ?
C3 Fe1 C40 160.9(2) . 6_575 ?
C40 Fe1 C40 112.2(4) . 6_575 ?
C1 Fe1 C2 40.2(3) . . ?
C1 Fe1 C2 121.1(3) 6_575 . ?
C3 Fe1 C2 119.9(3) 6_575 . ?
C3 Fe1 C2 40.7(2) . . ?
C40 Fe1 C2 67.1(3) . . ?
C40 Fe1 C2 158.3(2) 6_575 . ?
C1 Fe1 C2 121.1(3) . 6_575 ?
C1 Fe1 C2 40.2(3) 6_575 6_575 ?
C3 Fe1 C2 40.7(2) 6_575 6_575 ?
C3 Fe1 C2 119.9(3) . 6_575 ?
C40 Fe1 C2 158.3(2) . 6_575 ?
C40 Fe1 C2 67.2(3) 6_575 6_575 ?
C2 Fe1 C2 105.1(4) . 6_575 ?
C1 Fe1 C4 68.2(3) . . ?
C1 Fe1 C4 161.8(3) 6_575 . ?
C3 Fe1 C4 122.7(2) 6_575 . ?
C3 Fe1 C4 40.8(2) . . ?
C40 Fe1 C4 40.6(2) . . ?
C40 Fe1 C4 126.9(2) 6_575 . ?
C2 Fe1 C4 67.9(3) . . ?
C2 Fe1 C4 157.4(3) 6_575 . ?
C1 Fe1 C4 161.8(3) . 6_575 ?
C1 Fe1 C4 68.2(3) 6_575 6_575 ?
C3 Fe1 C4 40.8(2) 6_575 6_575 ?
C3 Fe1 C4 122.7(2) . 6_575 ?
C40 Fe1 C4 126.9(2) . 6_575 ?
C40 Fe1 C4 40.6(2) 6_575 6_575 ?
C2 Fe1 C4 157.4(3) . 6_575 ?
C2 Fe1 C4 67.9(3) 6_575 6_575 ?
C4 Fe1 C4 110.0(3) . 6_575 ?
Dy1 O5A Dy1 180.0 5_777 . ?
Dy1 O5A Dy2 89.745(13) 5_777 5_777 ?
Dy1 O5A Dy2 90.258(13) . 5_777 ?
Dy1 O5A Dy2 90.256(13) 5_777 . ?
Dy1 O5A Dy2 89.741(13) . . ?
Dy2 O5A Dy2 180.0 5_777 . ?
C34 O9 Zn2 118.1(5) . . ?
C34 O8 Dy2 149.7(5) . . ?
C15 O7 Zn2 122.1(3) . . ?
C15 O7 Dy2 118.2(4) . . ?
Zn2 O7 Dy2 100.8(2) . . ?
C7 N2 N1 112.4(5) . . ?
C7 N2 Zn1 123.3(4) . . ?
N1 N2 Zn1 120.9(4) . . ?
C36 O3 Dy1 149.2(5) . . ?
C14 O6 Dy1 126.2(4) . 5_777 ?
C14 O6 Dy2 118.1(3) . . ?
Dy1 O6 Dy2 97.0(2) 5_777 . ?
C13 O1 Zn1 121.7(3) . . ?
C13 O1 Dy1 118.4(3) . . ?
Zn1 O1 Dy1 100.5(2) . . ?
C12 O2 Dy2 125.5(4) . . ?
C12 O2 Dy1 118.0(3) . . ?
Dy2 O2 Dy1 96.6(2) . . ?
O8 C34 O9 123.4(7) . . ?
O8 C34 C35 117.8(7) . . ?
O9 C34 C35 118.7(7) . . ?
C5 N1 N2 114.9(5) . . ?
C19 C14 O6 124.3(6) . . ?
C19 C14 C15 120.2(7) . . ?
O6 C14 C15 115.3(6) . . ?
C21 N4 N3 116.4(5) . . ?
C25 C26 C41 108.3(6) . . ?
C25 C26 Fe2 69.8(4) . . ?
C41 C26 Fe2 69.6(4) . . ?
C36 O4 Zn1 117.3(4) . . ?
C20 N3 N4 112.6(5) . . ?
C20 N3 Zn2 123.5(4) . . ?
N4 N3 Zn2 120.4(4) . . ?
N1 C5 C4 114.7(5) . . ?
N1 C5 C6 128.3(5) . . ?
C4 C5 C6 117.0(5) . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 C20 122.2(6) . . ?
C17 C16 C20 117.4(6) . . ?
C25 C24 C23 107.2(5) . . ?
C25 C24 C21 128.5(5) . . ?
C23 C24 C21 124.3(5) . . ?
C25 C24 Fe2 68.6(4) . . ?
C23 C24 Fe2 69.6(4) . . ?
C21 C24 Fe2 127.5(5) . . ?
C19 C18 C17 120.0(7) . . ?
O7 C15 C16 124.0(6) . . ?
O7 C15 C14 118.1(6) . . ?
C16 C15 C14 117.9(6) . . ?
O3 C36 O4 123.8(7) . . ?
O3 C36 C37 118.0(7) . . ?
O4 C36 C37 118.2(6) . . ?
C40 C4 C3 106.9(5) . . ?
C40 C4 C5 126.4(5) . . ?
C3 C4 C5 126.6(5) . . ?
C40 C4 Fe1 69.2(4) . . ?
C3 C4 Fe1 68.7(4) . . ?
C5 C4 Fe1 128.5(5) . . ?
C26 C25 C24 108.8(5) . . ?
C26 C25 Fe2 70.0(4) . . ?
C24 C25 Fe2 70.5(4) . . ?
N4 C21 C22 128.2(5) . . ?
N4 C21 C24 115.4(5) . . ?
C22 C21 C24 116.4(5) . . ?
N2 C7 C8 124.8(6) . . ?
C13 C8 C9 120.7(6) . . ?
C13 C8 C7 124.0(6) . . ?
C9 C8 C7 115.3(6) . . ?
O1 C13 C8 123.3(5) . . ?
O1 C13 C12 116.9(6) . . ?
C8 C13 C12 119.8(6) . . ?
N3 C20 C16 126.8(6) . . ?
C40 C1 C2 108.1(6) . . ?
C40 C1 Fe1 70.5(4) . . ?
C2 C1 Fe1 70.7(4) . . ?
C41 C23 C24 107.6(5) . . ?
C41 C23 Fe2 69.0(4) . . ?
C24 C23 Fe2 69.3(4) . . ?
C2 C3 C4 107.4(5) . . ?
C2 C3 Fe1 70.4(4) . . ?
C4 C3 Fe1 70.5(4) . . ?
O2 C12 C11 125.4(6) . . ?
O2 C12 C13 116.5(6) . . ?
C11 C12 C13 117.9(6) . . ?
C14 C19 C18 121.6(7) . . ?
C18 C17 C16 120.0(7) . . ?
C1 C2 C3 108.5(5) . . ?
C1 C2 Fe1 69.1(4) . . ?
C3 C2 Fe1 69.0(4) . . ?
C10 C11 C12 121.9(6) . . ?
C10 C9 C8 118.5(7) . . ?
C11 C10 C9 121.0(7) . . ?
C23 C41 C26 108.1(5) . . ?
C23 C41 Fe2 70.6(4) . . ?
C26 C41 Fe2 69.2(4) . . ?
C1 C40 C4 109.0(6) . . ?
C1 C40 Fe1 69.5(4) . . ?
C4 C40 Fe1 70.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.515
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.134

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.392 -0.260 0.001 3210 1363 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Zn4Tb4
_database_code_depnum_ccdc_archive 'CCDC 1486759'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H106 Fe4 N16 O25 Tb4 Zn4'
_chemical_formula_sum            'C120 H106 Fe4 N16 O25 Tb4 Zn4'
_chemical_formula_weight         3292.89

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'
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   I2/m

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

_cell_length_a                   24.618(4)
_cell_length_b                   10.6144(14)
_cell_length_c                   31.379(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.479(7)
_cell_angle_gamma                90.00
_cell_volume                     8175(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.19

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3244.0
_exptl_absorpt_coefficient_mu    2.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37393
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8036
_reflns_number_gt                4866
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0745P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8036
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.906313(15) 0.5000 0.461462(13) 0.0556(2) Uani 1 2 d S . .
Tb2 Tb 1.040825(15) 0.5000 0.429851(13) 0.0583(2) Uani 1 2 d S . .
Zn2 Zn 1.06205(3) 0.5000 0.32431(3) 0.0341(3) Uani 1 2 d S . .
Zn1 Zn 0.76870(3) 0.5000 0.43851(3) 0.0336(3) Uani 1 2 d S . .
Fe1 Fe 0.54509(4) 0.5000 0.36625(4) 0.0366(3) Uani 1 2 d S . .
Fe2 Fe 1.15677(5) 0.5000 0.16284(4) 0.0395(4) Uani 1 2 d S . .
O3 O 1.0000 0.5000 0.5000 0.0528(9) Uani 1 4 d S . .
O7 O 1.03311(14) 0.3756(5) 0.36763(12) 0.0485(13) Uani 1 1 d . . .
O8 O 1.1281(2) 0.5000 0.40849(18) 0.0440(17) Uani 1 2 d S . .
O4 O 0.7796(2) 0.5000 0.37716(16) 0.0340(15) Uani 1 2 d S . .
N4 N 1.06525(17) 0.3563(5) 0.23956(14) 0.0347(13) Uani 1 1 d . . .
C5 C 0.5904(2) 0.3421(6) 0.37807(19) 0.0335(15) Uani 1 1 d . . .
O9 O 1.14082(19) 0.5000 0.33852(16) 0.0360(15) Uani 1 2 d S . .
O6 O 0.96515(15) 0.3607(5) 0.42843(13) 0.0521(14) Uani 1 1 d . . .
N3 N 1.04474(18) 0.3533(5) 0.28037(14) 0.0338(13) Uani 1 1 d . . .
O2 O 0.91224(15) 0.3616(5) 0.52046(12) 0.0528(9) Uani 1 1 d . . .
N1 N 0.65855(18) 0.3561(5) 0.43438(15) 0.0357(13) Uani 1 1 d . . .
O1 O 0.82775(15) 0.3773(5) 0.46396(12) 0.0528(9) Uani 1 1 d . . .
O5 O 0.8699(2) 0.5000 0.39174(15) 0.0351(15) Uani 1 2 d S . .
C9 C 0.7722(2) 0.2540(6) 0.50735(19) 0.0391(16) Uani 1 1 d . . .
C24 C 1.1165(2) 0.3331(6) 0.23875(18) 0.0341(15) Uani 1 1 d . . .
C21 C 0.9728(2) 0.2564(6) 0.3191(2) 0.0385(16) Uani 1 1 d . . .
N2 N 0.71447(17) 0.3522(5) 0.45055(15) 0.0338(13) Uani 1 1 d . . .
C15 C 0.8280(3) 0.5000 0.3658(3) 0.034(2) Uani 1 2 d S . .
C23 C 1.0039(2) 0.2779(6) 0.28250(19) 0.0361(16) Uani 1 1 d . . .
H23 H 0.9933 0.2326 0.2579 0.043 Uiso 1 1 calc R . .
C10 C 0.7696(3) 0.1780(7) 0.5444(2) 0.0471(18) Uani 1 1 d . . .
H10 H 0.7374 0.1378 0.5499 0.056 Uiso 1 1 calc R . .
C6 C 0.6489(2) 0.3362(6) 0.39424(19) 0.0326(15) Uani 1 1 d . . .
C22 C 0.9874(2) 0.3099(7) 0.35899(18) 0.0404(18) Uani 1 1 d . . .
C18 C 0.9055(3) 0.2256(7) 0.3847(2) 0.0489(19) Uani 1 1 d . . .
H18 H 0.8823 0.2161 0.4065 0.059 Uiso 1 1 calc R . .
C14 C 0.8207(2) 0.3090(7) 0.49886(18) 0.0421(18) Uani 1 1 d . . .
C26 C 1.1377(2) 0.3417(6) 0.19621(19) 0.0365(16) Uani 1 1 d . . .
C8 C 0.7223(2) 0.2750(6) 0.48197(18) 0.0363(16) Uani 1 1 d . . .
H8 H 0.6923 0.2280 0.4889 0.044 Uiso 1 1 calc R . .
C11 C 0.8163(3) 0.1646(7) 0.5722(2) 0.056(2) Uani 1 1 d . . .
H11 H 0.8151 0.1157 0.5967 0.068 Uiso 1 1 calc R . .
C1 C 0.5457(2) 0.3447(6) 0.4045(2) 0.0403(17) Uani 1 1 d . . .
H1 H 0.5482 0.3444 0.4359 0.048 Uiso 1 1 calc R . .
C25 C 1.1553(2) 0.2937(6) 0.27494(18) 0.0386(17) Uani 1 1 d . . .
H25A H 1.1363 0.2857 0.3004 0.058 Uiso 1 1 calc R . .
H25B H 1.1835 0.3559 0.2794 0.058 Uiso 1 1 calc R . .
H25C H 1.1713 0.2142 0.2684 0.058 Uiso 1 1 calc R . .
C20 C 0.9252(3) 0.1831(6) 0.3127(2) 0.0498(19) Uani 1 1 d . . .
H20 H 0.9157 0.1458 0.2864 0.060 Uiso 1 1 calc R . .
C16 C 0.8359(3) 0.5000 0.3197(2) 0.040(2) Uani 1 2 d S . .
H16A H 0.8028 0.4739 0.3039 0.060 Uiso 1 1 calc R . .
H16B H 0.8647 0.4428 0.3141 0.060 Uiso 1 1 calc R . .
H16C H 0.8453 0.5834 0.3109 0.060 Uiso 1 1 calc R . .
C4 C 0.5694(2) 0.3457(7) 0.3350(2) 0.0481(19) Uani 1 1 d . . .
H4 H 0.5906 0.3450 0.3098 0.058 Uiso 1 1 calc R . .
C3 C 0.5114(2) 0.3489(7) 0.3348(2) 0.054(2) Uani 1 1 d . . .
H3 H 0.4858 0.3521 0.3093 0.064 Uiso 1 1 calc R . .
C7 C 0.6890(2) 0.3017(6) 0.3632(2) 0.0420(17) Uani 1 1 d . . .
H7A H 0.7245 0.2937 0.3780 0.063 Uiso 1 1 calc R . .
H7B H 0.6897 0.3660 0.3418 0.063 Uiso 1 1 calc R . .
H7C H 0.6787 0.2229 0.3499 0.063 Uiso 1 1 calc R . .
C12 C 0.8639(3) 0.2228(7) 0.56384(19) 0.052(2) Uani 1 1 d . . .
H12 H 0.8945 0.2116 0.5827 0.062 Uiso 1 1 calc R . .
C13 C 0.8679(2) 0.2965(6) 0.52891(18) 0.0394(17) Uani 1 1 d . . .
C19 C 0.8931(3) 0.1679(7) 0.3464(3) 0.061(2) Uani 1 1 d . . .
H19 H 0.8622 0.1173 0.3429 0.074 Uiso 1 1 calc R . .
C17 C 0.9517(2) 0.2975(7) 0.3918(2) 0.0434(18) Uani 1 1 d . . .
C31 C 1.1579(3) 0.5000 0.3780(3) 0.033(2) Uani 1 2 d S . .
C32 C 1.2188(3) 0.5000 0.3890(3) 0.048(3) Uani 1 2 d S . .
H32A H 1.2304 0.5832 0.3975 0.071 Uiso 0.50 1 calc PR . .
H32B H 1.2370 0.4745 0.3645 0.071 Uiso 0.50 1 calc PR . .
H32C H 1.2275 0.4423 0.4121 0.071 Uiso 0.50 1 calc PR . .
C27 C 1.1070(3) 0.3484(6) 0.15590(19) 0.0421(17) Uani 1 1 d . . .
H27 H 1.0671 0.3507 0.1514 0.051 Uiso 1 1 calc R . .
C30 C 1.1942(2) 0.3391(7) 0.1877(2) 0.0470(18) Uani 1 1 d . . .
H30 H 1.2253 0.3360 0.2091 0.056 Uiso 1 1 calc R . .
C28 C 1.1437(3) 0.3479(7) 0.1236(2) 0.053(2) Uani 1 1 d . . .
H28 H 1.1337 0.3511 0.0927 0.064 Uiso 1 1 calc R . .
C2 C 0.4972(2) 0.3485(7) 0.3773(2) 0.0471(18) Uani 1 1 d . . .
H2 H 0.4601 0.3518 0.3865 0.057 Uiso 1 1 calc R . .
C29 C 1.1969(3) 0.3443(7) 0.1431(2) 0.0515(19) Uani 1 1 d . . .
H29 H 1.2304 0.3450 0.1281 0.062 Uiso 1 1 calc R . .


_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 O5 2.298(5) . ?
Tb1 O1 2.338(4) 6_565 ?
Tb1 O1 2.338(4) . ?
Tb1 O2 2.359(5) 6_565 ?
Tb1 O2 2.359(5) . ?
Tb1 O6 2.365(4) . ?
Tb1 O6 2.365(4) 6_565 ?
Tb1 O3 2.5192(5) . ?
Tb1 Zn1 3.4081(10) . ?
Tb1 Tb2 3.5302(7) . ?
Tb1 Tb2 3.5542(7) 5_766 ?
Tb2 O8 2.300(5) . ?
Tb2 O7 2.352(4) . ?
Tb2 O7 2.352(4) 6_565 ?
Tb2 O2 2.376(5) 5_766 ?
Tb2 O2 2.376(4) 2_756 ?
Tb2 O6 2.376(5) 6_565 ?
Tb2 O6 2.376(5) . ?
Tb2 O3 2.4902(5) . ?
Tb2 Zn2 3.3928(10) . ?
Tb2 Tb1 3.5541(7) 5_766 ?
Zn2 O9 1.955(5) . ?
Zn2 O7 2.061(4) 6_565 ?
Zn2 O7 2.061(4) . ?
Zn2 N3 2.101(5) . ?
Zn2 N3 2.101(5) 6_565 ?
Zn1 O4 1.964(5) . ?
Zn1 O1 2.066(4) 6_565 ?
Zn1 O1 2.066(4) . ?
Zn1 N2 2.113(5) . ?
Zn1 N2 2.113(5) 6_565 ?
Fe1 C4 2.023(7) . ?
Fe1 C4 2.024(7) 6_565 ?
Fe1 C3 2.025(7) 6_565 ?
Fe1 C3 2.025(7) . ?
Fe1 C5 2.032(6) . ?
Fe1 C5 2.032(6) 6_565 ?
Fe1 C1 2.039(7) 6_565 ?
Fe1 C1 2.039(7) . ?
Fe1 C2 2.040(7) . ?
Fe1 C2 2.040(7) 6_565 ?
Fe2 C27 2.025(7) 6_565 ?
Fe2 C27 2.025(7) . ?
Fe2 C28 2.041(7) 6_565 ?
Fe2 C28 2.041(7) . ?
Fe2 C29 2.046(7) 6_565 ?
Fe2 C29 2.047(7) . ?
Fe2 C26 2.053(7) . ?
Fe2 C26 2.053(7) 6_565 ?
Fe2 C30 2.064(7) . ?
Fe2 C30 2.064(7) 6_565 ?
O3 Tb2 2.4902(5) 5_766 ?
O3 Tb1 2.5192(5) 5_766 ?
O7 C22 1.334(7) . ?
O8 C31 1.251(9) . ?
O4 C15 1.271(9) . ?
N4 C24 1.287(7) . ?
N4 N3 1.413(6) . ?
C5 C4 1.410(8) . ?
C5 C1 1.431(8) . ?
C5 C6 1.490(7) . ?
O9 C31 1.276(9) . ?
O6 C17 1.350(8) . ?
N3 C23 1.291(7) . ?
O2 C13 1.337(7) . ?
O2 Tb2 2.376(4) 5_766 ?
N1 C6 1.281(7) . ?
N1 N2 1.430(6) . ?
O1 C14 1.336(7) . ?
O5 C15 1.265(9) . ?
C9 C14 1.373(8) . ?
C9 C10 1.420(9) . ?
C9 C8 1.429(8) . ?
C24 C26 1.474(8) . ?
C24 C25 1.487(8) . ?
C21 C22 1.398(9) . ?
C21 C20 1.406(8) . ?
C21 C23 1.446(8) . ?
N2 C8 1.285(7) . ?
C15 C16 1.475(10) . ?
C10 C11 1.395(9) . ?
C6 C7 1.485(8) . ?
C22 C17 1.411(8) . ?
C18 C19 1.362(10) . ?
C18 C17 1.372(9) . ?
C14 C13 1.444(8) . ?
C26 C27 1.424(8) . ?
C26 C30 1.436(8) . ?
C11 C12 1.367(9) . ?
C1 C2 1.413(8) . ?
C20 C19 1.378(9) . ?
C4 C3 1.426(8) . ?
C3 C2 1.405(9) . ?
C12 C13 1.356(9) . ?
C31 C32 1.511(10) . ?
C27 C28 1.411(8) . ?
C30 C29 1.408(9) . ?
C28 C29 1.402(9) . ?

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
O5 Tb1 O1 76.71(14) . 6_565 ?
O5 Tb1 O1 76.71(14) . . ?
O1 Tb1 O1 67.7(2) 6_565 . ?
O5 Tb1 O2 137.96(12) . 6_565 ?
O1 Tb1 O2 68.12(14) 6_565 6_565 ?
O1 Tb1 O2 108.74(15) . 6_565 ?
O5 Tb1 O2 137.96(12) . . ?
O1 Tb1 O2 108.74(15) 6_565 . ?
O1 Tb1 O2 68.12(14) . . ?
O2 Tb1 O2 77.0(2) 6_565 . ?
O5 Tb1 O6 77.83(14) . . ?
O1 Tb1 O6 154.09(14) 6_565 . ?
O1 Tb1 O6 101.70(17) . . ?
O2 Tb1 O6 136.96(14) 6_565 . ?
O2 Tb1 O6 87.25(15) . . ?
O5 Tb1 O6 77.83(14) . 6_565 ?
O1 Tb1 O6 101.70(17) 6_565 6_565 ?
O1 Tb1 O6 154.10(14) . 6_565 ?
O2 Tb1 O6 87.25(15) 6_565 6_565 ?
O2 Tb1 O6 136.96(14) . 6_565 ?
O6 Tb1 O6 77.4(2) . 6_565 ?
O5 Tb1 O3 136.97(12) . . ?
O1 Tb1 O3 135.45(11) 6_565 . ?
O1 Tb1 O3 135.44(11) . . ?
O2 Tb1 O3 67.98(10) 6_565 . ?
O2 Tb1 O3 67.98(10) . . ?
O6 Tb1 O3 68.98(11) . . ?
O6 Tb1 O3 68.98(11) 6_565 . ?
O5 Tb1 Zn1 59.46(12) . . ?
O1 Tb1 Zn1 36.48(12) 6_565 . ?
O1 Tb1 Zn1 36.48(12) . . ?
O2 Tb1 Zn1 99.52(9) 6_565 . ?
O2 Tb1 Zn1 99.52(9) . . ?
O6 Tb1 Zn1 122.69(11) . . ?
O6 Tb1 Zn1 122.69(11) 6_565 . ?
O3 Tb1 Zn1 163.57(2) . . ?
O5 Tb1 Tb2 92.11(12) . . ?
O1 Tb1 Tb2 143.70(12) 6_565 . ?
O1 Tb1 Tb2 143.70(12) . . ?
O2 Tb1 Tb2 102.63(9) 6_565 . ?
O2 Tb1 Tb2 102.63(9) . . ?
O6 Tb1 Tb2 42.00(12) . . ?
O6 Tb1 Tb2 42.00(12) 6_565 . ?
O3 Tb1 Tb2 44.859(12) . . ?
Zn1 Tb1 Tb2 151.57(2) . . ?
O5 Tb1 Tb2 178.56(12) . 5_766 ?
O1 Tb1 Tb2 102.10(10) 6_565 5_766 ?
O1 Tb1 Tb2 102.10(10) . 5_766 ?
O2 Tb1 Tb2 41.53(11) 6_565 5_766 ?
O2 Tb1 Tb2 41.53(11) . 5_766 ?
O6 Tb1 Tb2 103.28(10) . 5_766 ?
O6 Tb1 Tb2 103.28(10) 6_565 5_766 ?
O3 Tb1 Tb2 44.477(10) . 5_766 ?
Zn1 Tb1 Tb2 119.09(2) . 5_766 ?
Tb2 Tb1 Tb2 89.337(15) . 5_766 ?
O8 Tb2 O7 76.99(14) . . ?
O8 Tb2 O7 76.99(14) . 6_565 ?
O7 Tb2 O7 68.3(2) . 6_565 ?
O8 Tb2 O2 76.92(14) . 5_766 ?
O7 Tb2 O2 153.57(13) . 5_766 ?
O7 Tb2 O2 101.62(16) 6_565 5_766 ?
O8 Tb2 O2 76.92(14) . 2_756 ?
O7 Tb2 O2 101.62(16) . 2_756 ?
O7 Tb2 O2 153.58(13) 6_565 2_756 ?
O2 Tb2 O2 76.4(2) 5_766 2_756 ?
O8 Tb2 O6 138.01(12) . 6_565 ?
O7 Tb2 O6 108.74(14) . 6_565 ?
O7 Tb2 O6 67.83(14) 6_565 6_565 ?
O2 Tb2 O6 88.16(15) 5_766 6_565 ?
O2 Tb2 O6 137.53(14) 2_756 6_565 ?
O8 Tb2 O6 138.01(12) . . ?
O7 Tb2 O6 67.84(14) . . ?
O7 Tb2 O6 108.74(14) 6_565 . ?
O2 Tb2 O6 137.53(14) 5_766 . ?
O2 Tb2 O6 88.16(15) 2_756 . ?
O6 Tb2 O6 77.0(2) 6_565 . ?
O8 Tb2 O3 135.10(14) . . ?
O7 Tb2 O3 136.20(10) . . ?
O7 Tb2 O3 136.20(10) 6_565 . ?
O2 Tb2 O3 68.22(10) 5_766 . ?
O2 Tb2 O3 68.22(10) 2_756 . ?
O6 Tb2 O3 69.31(10) 6_565 . ?
O6 Tb2 O3 69.31(10) . . ?
O8 Tb2 Zn2 59.80(14) . . ?
O7 Tb2 Zn2 36.71(11) . . ?
O7 Tb2 Zn2 36.71(11) 6_565 . ?
O2 Tb2 Zn2 122.45(10) 5_766 . ?
O2 Tb2 Zn2 122.45(10) 2_756 . ?
O6 Tb2 Zn2 99.32(10) 6_565 . ?
O6 Tb2 Zn2 99.32(10) . . ?
O3 Tb2 Zn2 165.11(2) . . ?
O8 Tb2 Tb1 179.38(14) . . ?
O7 Tb2 Tb1 102.50(9) . . ?
O7 Tb2 Tb1 102.50(9) 6_565 . ?
O2 Tb2 Tb1 103.56(9) 5_766 . ?
O2 Tb2 Tb1 103.56(9) 2_756 . ?
O6 Tb2 Tb1 41.77(11) 6_565 . ?
O6 Tb2 Tb1 41.76(11) . . ?
O3 Tb2 Tb1 45.527(10) . . ?
Zn2 Tb2 Tb1 119.58(2) . . ?
O8 Tb2 Tb1 89.96(14) . 5_766 ?
O7 Tb2 Tb1 142.78(11) . 5_766 ?
O7 Tb2 Tb1 142.78(11) 6_565 5_766 ?
O2 Tb2 Tb1 41.17(11) 5_766 5_766 ?
O2 Tb2 Tb1 41.17(11) 2_756 5_766 ?
O6 Tb2 Tb1 104.23(10) 6_565 5_766 ?
O6 Tb2 Tb1 104.23(10) . 5_766 ?
O3 Tb2 Tb1 45.138(12) . 5_766 ?
Zn2 Tb2 Tb1 149.76(2) . 5_766 ?
Tb1 Tb2 Tb1 90.665(15) . 5_766 ?
O9 Zn2 O7 103.73(16) . 6_565 ?
O9 Zn2 O7 103.73(16) . . ?
O7 Zn2 O7 79.6(3) 6_565 . ?
O9 Zn2 N3 107.23(16) . . ?
O7 Zn2 N3 147.60(17) 6_565 . ?
O7 Zn2 N3 83.99(18) . . ?
O9 Zn2 N3 107.23(16) . 6_565 ?
O7 Zn2 N3 83.99(18) 6_565 6_565 ?
O7 Zn2 N3 147.61(17) . 6_565 ?
N3 Zn2 N3 95.6(3) . 6_565 ?
O9 Zn2 Tb2 90.18(15) . . ?
O7 Zn2 Tb2 43.01(13) 6_565 . ?
O7 Zn2 Tb2 43.01(13) . . ?
N3 Zn2 Tb2 126.99(13) . . ?
N3 Zn2 Tb2 126.99(13) 6_565 . ?
O4 Zn1 O1 103.49(16) . 6_565 ?
O4 Zn1 O1 103.49(16) . . ?
O1 Zn1 O1 78.2(3) 6_565 . ?
O4 Zn1 N2 108.15(16) . . ?
O1 Zn1 N2 146.57(18) 6_565 . ?
O1 Zn1 N2 84.15(18) . . ?
O4 Zn1 N2 108.15(16) . 6_565 ?
O1 Zn1 N2 84.16(18) 6_565 6_565 ?
O1 Zn1 N2 146.57(18) . 6_565 ?
N2 Zn1 N2 95.9(3) . 6_565 ?
O4 Zn1 Tb1 89.88(14) . . ?
O1 Zn1 Tb1 42.30(13) 6_565 . ?
O1 Zn1 Tb1 42.30(13) . . ?
N2 Zn1 Tb1 126.43(13) . . ?
N2 Zn1 Tb1 126.43(13) 6_565 . ?
C4 Fe1 C4 108.1(4) . 6_565 ?
C4 Fe1 C3 122.0(3) . 6_565 ?
C4 Fe1 C3 41.3(2) 6_565 6_565 ?
C4 Fe1 C3 41.3(2) . . ?
C4 Fe1 C3 122.0(3) 6_565 . ?
C3 Fe1 C3 104.7(4) 6_565 . ?
C4 Fe1 C5 40.7(2) . . ?
C4 Fe1 C5 125.3(2) 6_565 . ?
C3 Fe1 C5 160.1(3) 6_565 . ?
C3 Fe1 C5 68.5(3) . . ?
C4 Fe1 C5 125.3(2) . 6_565 ?
C4 Fe1 C5 40.7(2) 6_565 6_565 ?
C3 Fe1 C5 68.5(3) 6_565 6_565 ?
C3 Fe1 C5 160.1(3) . 6_565 ?
C5 Fe1 C5 111.2(3) . 6_565 ?
C4 Fe1 C1 162.0(2) . 6_565 ?
C4 Fe1 C1 69.1(3) 6_565 6_565 ?
C3 Fe1 C1 68.3(3) 6_565 6_565 ?
C3 Fe1 C1 155.6(3) . 6_565 ?
C5 Fe1 C1 125.5(2) . 6_565 ?
C5 Fe1 C1 41.1(2) 6_565 6_565 ?
C4 Fe1 C1 69.1(3) . . ?
C4 Fe1 C1 162.0(2) 6_565 . ?
C3 Fe1 C1 155.6(3) 6_565 . ?
C3 Fe1 C1 68.3(3) . . ?
C5 Fe1 C1 41.1(2) . . ?
C5 Fe1 C1 125.5(2) 6_565 . ?
C1 Fe1 C1 107.9(4) 6_565 . ?
C4 Fe1 C2 69.0(3) . . ?
C4 Fe1 C2 156.5(3) 6_565 . ?
C3 Fe1 C2 119.2(3) 6_565 . ?
C3 Fe1 C2 40.4(3) . . ?
C5 Fe1 C2 68.6(2) . . ?
C5 Fe1 C2 159.4(2) 6_565 . ?
C1 Fe1 C2 121.0(3) 6_565 . ?
C1 Fe1 C2 40.5(2) . . ?
C4 Fe1 C2 156.5(3) . 6_565 ?
C4 Fe1 C2 69.0(3) 6_565 6_565 ?
C3 Fe1 C2 40.4(3) 6_565 6_565 ?
C3 Fe1 C2 119.2(3) . 6_565 ?
C5 Fe1 C2 159.4(2) . 6_565 ?
C5 Fe1 C2 68.6(2) 6_565 6_565 ?
C1 Fe1 C2 40.5(2) 6_565 6_565 ?
C1 Fe1 C2 121.0(3) . 6_565 ?
C2 Fe1 C2 104.1(4) . 6_565 ?
C27 Fe2 C27 105.3(4) 6_565 . ?
C27 Fe2 C28 40.6(2) 6_565 6_565 ?
C27 Fe2 C28 119.9(3) . 6_565 ?
C27 Fe2 C28 119.9(3) 6_565 . ?
C27 Fe2 C28 40.6(2) . . ?
C28 Fe2 C28 104.5(4) 6_565 . ?
C27 Fe2 C29 68.2(3) 6_565 6_565 ?
C27 Fe2 C29 155.8(3) . 6_565 ?
C28 Fe2 C29 40.1(3) 6_565 6_565 ?
C28 Fe2 C29 120.8(3) . 6_565 ?
C27 Fe2 C29 155.8(3) 6_565 . ?
C27 Fe2 C29 68.2(3) . . ?
C28 Fe2 C29 120.8(3) 6_565 . ?
C28 Fe2 C29 40.1(3) . . ?
C29 Fe2 C29 107.7(4) 6_565 . ?
C27 Fe2 C26 123.0(2) 6_565 . ?
C27 Fe2 C26 40.9(2) . . ?
C28 Fe2 C26 157.4(3) 6_565 . ?
C28 Fe2 C26 68.2(3) . . ?
C29 Fe2 C26 161.9(3) 6_565 . ?
C29 Fe2 C26 68.2(2) . . ?
C27 Fe2 C26 40.9(2) 6_565 6_565 ?
C27 Fe2 C26 123.0(2) . 6_565 ?
C28 Fe2 C26 68.2(3) 6_565 6_565 ?
C28 Fe2 C26 157.4(3) . 6_565 ?
C29 Fe2 C26 68.2(2) 6_565 6_565 ?
C29 Fe2 C26 161.9(3) . 6_565 ?
C26 Fe2 C26 109.8(3) . 6_565 ?
C27 Fe2 C30 161.3(2) 6_565 . ?
C27 Fe2 C30 68.4(3) . . ?
C28 Fe2 C30 158.0(3) 6_565 . ?
C28 Fe2 C30 67.5(3) . . ?
C29 Fe2 C30 124.8(3) 6_565 . ?
C29 Fe2 C30 40.1(2) . . ?
C26 Fe2 C30 40.8(2) . . ?
C26 Fe2 C30 126.7(2) 6_565 . ?
C27 Fe2 C30 68.4(3) 6_565 6_565 ?
C27 Fe2 C30 161.3(2) . 6_565 ?
C28 Fe2 C30 67.5(3) 6_565 6_565 ?
C28 Fe2 C30 158.0(3) . 6_565 ?
C29 Fe2 C30 40.1(2) 6_565 6_565 ?
C29 Fe2 C30 124.8(3) . 6_565 ?
C26 Fe2 C30 126.7(2) . 6_565 ?
C26 Fe2 C30 40.8(2) 6_565 6_565 ?
C30 Fe2 C30 111.7(4) . 6_565 ?
Tb2 O3 Tb2 179.999(1) . 5_766 ?
Tb2 O3 Tb1 89.614(16) . . ?
Tb2 O3 Tb1 90.388(16) 5_766 . ?
Tb2 O3 Tb1 90.384(16) . 5_766 ?
Tb2 O3 Tb1 89.615(16) 5_766 5_766 ?
Tb1 O3 Tb1 180.0 . 5_766 ?
C22 O7 Zn2 122.0(3) . . ?
C22 O7 Tb2 118.3(4) . . ?
Zn2 O7 Tb2 100.3(2) . . ?
C31 O8 Tb2 147.1(5) . . ?
C15 O4 Zn1 118.5(5) . . ?
C24 N4 N3 115.7(5) . . ?
C4 C5 C1 108.3(5) . . ?
C4 C5 C6 126.9(5) . . ?
C1 C5 C6 124.8(5) . . ?
C4 C5 Fe1 69.3(4) . . ?
C1 C5 Fe1 69.7(4) . . ?
C6 C5 Fe1 126.8(4) . . ?
C31 O9 Zn2 117.8(5) . . ?
C17 O6 Tb1 124.5(3) . . ?
C17 O6 Tb2 117.7(3) . . ?
Tb1 O6 Tb2 96.2(2) . . ?
C23 N3 N4 113.3(5) . . ?
C23 N3 Zn2 123.0(4) . . ?
N4 N3 Zn2 120.6(4) . . ?
C13 O2 Tb1 118.4(3) . . ?
C13 O2 Tb2 123.5(3) . 5_766 ?
Tb1 O2 Tb2 97.30(19) . 5_766 ?
C6 N1 N2 116.3(5) . . ?
C14 O1 Zn1 121.8(3) . . ?
C14 O1 Tb1 119.4(4) . . ?
Zn1 O1 Tb1 101.2(2) . . ?
C15 O5 Tb1 148.3(5) . . ?
C14 C9 C10 119.7(6) . . ?
C14 C9 C8 123.3(6) . . ?
C10 C9 C8 116.9(6) . . ?
N4 C24 C26 115.1(5) . . ?
N4 C24 C25 127.7(5) . . ?
C26 C24 C25 117.2(5) . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 C23 122.1(6) . . ?
C20 C21 C23 117.5(6) . . ?
C8 N2 N1 111.9(5) . . ?
C8 N2 Zn1 123.5(4) . . ?
N1 N2 Zn1 121.3(4) . . ?
O5 C15 O4 123.8(7) . . ?
O5 C15 C16 117.9(7) . . ?
O4 C15 C16 118.3(7) . . ?
N3 C23 C21 127.0(6) . . ?
C11 C10 C9 118.9(7) . . ?
N1 C6 C7 127.1(5) . . ?
N1 C6 C5 115.3(5) . . ?
C7 C6 C5 117.5(5) . . ?
O7 C22 C21 123.3(5) . . ?
O7 C22 C17 117.7(6) . . ?
C21 C22 C17 119.0(6) . . ?
C19 C18 C17 121.3(6) . . ?
O1 C14 C9 124.1(5) . . ?
O1 C14 C13 115.8(6) . . ?
C9 C14 C13 120.1(6) . . ?
C27 C26 C30 106.9(5) . . ?
C27 C26 C24 127.2(5) . . ?
C30 C26 C24 125.8(5) . . ?
C27 C26 Fe2 68.5(4) . . ?
C30 C26 Fe2 70.0(4) . . ?
C24 C26 Fe2 128.6(5) . . ?
N2 C8 C9 126.7(6) . . ?
C12 C11 C10 120.6(7) . . ?
C2 C1 C5 107.6(5) . . ?
C2 C1 Fe1 69.8(4) . . ?
C5 C1 Fe1 69.2(4) . . ?
C19 C20 C21 118.5(7) . . ?
C5 C4 C3 107.2(6) . . ?
C5 C4 Fe1 70.0(4) . . ?
C3 C4 Fe1 69.4(4) . . ?
C2 C3 C4 108.7(6) . . ?
C2 C3 Fe1 70.3(4) . . ?
C4 C3 Fe1 69.3(4) . . ?
C13 C12 C11 122.2(6) . . ?
O2 C13 C12 124.8(5) . . ?
O2 C13 C14 116.8(5) . . ?
C12 C13 C14 118.4(6) . . ?
C18 C19 C20 121.4(7) . . ?
O6 C17 C18 124.0(6) . . ?
O6 C17 C22 116.7(6) . . ?
C18 C17 C22 119.3(6) . . ?
O8 C31 O9 125.0(7) . . ?
O8 C31 C32 117.0(7) . . ?
O9 C31 C32 118.0(7) . . ?
C28 C27 C26 108.2(5) . . ?
C28 C27 Fe2 70.3(4) . . ?
C26 C27 Fe2 70.6(4) . . ?
C29 C30 C26 107.9(5) . . ?
C29 C30 Fe2 69.3(4) . . ?
C26 C30 Fe2 69.2(4) . . ?
C29 C28 C27 108.4(6) . . ?
C29 C28 Fe2 70.2(4) . . ?
C27 C28 Fe2 69.1(4) . . ?
C3 C2 C1 108.2(5) . . ?
C3 C2 Fe1 69.2(4) . . ?
C1 C2 Fe1 69.7(4) . . ?
C28 C29 C30 108.6(6) . . ?
C28 C29 Fe2 69.7(4) . . ?
C30 C29 Fe2 70.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.128

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.028 -0.253 -0.006 3216 1209 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_Zn4Ho4
_database_code_depnum_ccdc_archive 'CCDC 1486760'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H112 Fe4 Ho4 N16 O25 Zn4'
_chemical_formula_sum            'C120 H112 Fe4 Ho4 N16 O25 Zn4'
_chemical_formula_weight         3322.94

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'
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4/m

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

_cell_length_a                   26.4024(17)
_cell_length_b                   26.4024(17)
_cell_length_c                   11.9689(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8343.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7532
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.39

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3272.0
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26536
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.19
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3867
_reflns_number_gt                2298
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1033P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3867
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.088504(17) 0.027946(17) 0.5000 0.0769(3) Uani 1 2 d S . .
Zn1 Zn 0.21663(4) 0.03278(4) 0.5000 0.0718(5) Uani 1 2 d S . .
Fe1 Fe 0.42965(6) 0.08513(6) 0.5000 0.0767(6) Uani 1 2 d S . .
O3 O 0.0000 0.0000 0.5000 0.099(7) Uani 1 8 d S . .
O2 O 0.15943(17) 0.01349(19) 0.6088(5) 0.0719(16) Uani 1 1 d . . .
O4 O 0.1285(3) 0.1036(2) 0.5000 0.071(2) Uani 1 2 d S . .
O1 O 0.0762(2) -0.03975(18) 0.6224(6) 0.0760(17) Uani 1 1 d . . .
O5 O 0.2128(3) 0.1076(3) 0.5000 0.113(4) Uani 1 2 d S . .
C15 C 0.1698(5) 0.1281(4) 0.5000 0.114(4) Uani 1 2 d S . .
N2 N 0.3174(3) 0.0205(3) 0.6264(8) 0.094(3) Uani 1 1 d . . .
N1 N 0.2651(2) 0.0109(3) 0.6303(7) 0.080(2) Uani 1 1 d . . .
C7 C 0.2533(3) -0.0213(4) 0.7084(9) 0.089(3) Uani 1 1 d . . .
H7 H 0.2792 -0.0307 0.7566 0.107 Uiso 1 1 calc R . .
C6 C 0.1611(3) -0.0283(3) 0.6766(9) 0.079(3) Uani 1 1 d . . .
C4 C 0.2005(5) -0.0864(4) 0.8038(9) 0.119(4) Uani 1 1 d . . .
H4 H 0.2292 -0.0979 0.8411 0.142 Uiso 1 1 calc R . .
C10 C 0.3866(3) 0.0756(5) 0.6379(9) 0.122(5) Uani 1 1 d . . .
C16 C 0.1652(4) 0.1854(4) 0.5000 0.114(4) Uani 1 2 d S . .
H13A H 0.1368 0.1952 0.5452 0.171 Uiso 1 1 calc R . .
H13B H 0.1602 0.1971 0.4249 0.171 Uiso 1 1 calc R . .
H13C H 0.1956 0.2000 0.5298 0.171 Uiso 1 1 calc R . .
C1 C 0.1159(3) -0.0544(3) 0.6894(9) 0.082(3) Uani 1 1 d . . .
C5 C 0.2040(3) -0.0442(4) 0.7289(10) 0.099(3) Uani 1 1 d . . .
C2 C 0.1139(4) -0.0959(4) 0.7582(10) 0.103(3) Uani 1 1 d . . .
H2 H 0.0844 -0.1150 0.7633 0.124 Uiso 1 1 calc R . .
C8 C 0.3298(3) 0.0643(5) 0.6459(10) 0.111(4) Uani 1 1 d . . .
C11 C 0.4243(4) 0.0402(6) 0.6314(9) 0.136(6) Uani 1 1 d . . .
H11 H 0.4192 0.0034 0.6288 0.163 Uiso 1 1 calc R . .
C9 C 0.2992(4) 0.1086(5) 0.6818(12) 0.160(6) Uani 1 1 d . . .
H9A H 0.2673 0.0971 0.7111 0.241 Uiso 1 1 calc R . .
H9B H 0.2933 0.1304 0.6190 0.241 Uiso 1 1 calc R . .
H9C H 0.3172 0.1269 0.7387 0.241 Uiso 1 1 calc R . .
C3 C 0.1561(5) -0.1091(5) 0.8198(11) 0.125(4) Uani 1 1 d . . .
H3 H 0.1534 -0.1343 0.8736 0.150 Uiso 1 1 calc R . .
C12 C 0.4721(4) 0.0652(8) 0.6295(13) 0.159(6) Uani 1 1 d . . .
H14 H 0.5053 0.0487 0.6256 0.191 Uiso 1 1 calc R . .
C14 C 0.4111(4) 0.1217(6) 0.6357(16) 0.218(9) Uani 1 1 d . . .
H15 H 0.3935 0.1544 0.6356 0.262 Uiso 1 1 calc R . .
C13 C 0.4636(5) 0.1170(7) 0.6336(15) 0.167(8) Uani 1 1 d . . .
H16 H 0.4888 0.1442 0.6340 0.201 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O4 2.259(6) . ?
Ho1 O2 2.313(5) . ?
Ho1 O2 2.313(5) 10_556 ?
Ho1 O1 2.329(6) 12_556 ?
Ho1 O1 2.329(6) 3 ?
Ho1 O1 2.333(6) 10_556 ?
Ho1 O1 2.333(6) . ?
Ho1 O3 2.4504(5) . ?
Ho1 Zn1 3.3853(12) . ?
Ho1 Ho1 3.4655(7) 11_556 ?
Ho1 Ho1 3.4655(7) 3 ?
Zn1 O5 1.977(7) . ?
Zn1 O2 2.059(5) . ?
Zn1 O2 2.059(5) 10_556 ?
Zn1 N1 2.098(7) . ?
Zn1 N1 2.098(7) 10_556 ?
Fe1 C14 1.953(16) 10_556 ?
Fe1 C14 1.953(16) . ?
Fe1 C11 1.975(12) . ?
Fe1 C11 1.975(12) 10_556 ?
Fe1 C12 1.983(13) . ?
Fe1 C12 1.983(13) 10_556 ?
Fe1 C13 2.016(13) 10_556 ?
Fe1 C13 2.016(13) . ?
Fe1 C10 2.019(11) . ?
Fe1 C10 2.019(11) 10_556 ?
O3 Ho1 2.4503(5) 9_556 ?
O3 Ho1 2.4505(5) 11_556 ?
O3 Ho1 2.4505(5) 3 ?
O2 C6 1.370(10) . ?
O4 C15 1.269(12) . ?
O1 C1 1.376(11) . ?
O1 Ho1 2.329(6) 11_556 ?
O5 C15 1.258(14) . ?
C15 C16 1.518(15) . ?
N2 C8 1.224(12) . ?
N2 N1 1.406(9) . ?
N1 C7 1.302(11) . ?
C7 C5 1.454(13) . ?
C6 C5 1.362(12) . ?
C6 C1 1.386(11) . ?
C4 C3 1.330(15) . ?
C4 C5 1.433(13) . ?
C10 C11 1.367(17) . ?
C10 C14 1.380(17) . ?
C10 C8 1.532(12) . ?
C1 C2 1.371(13) . ?
C2 C3 1.380(14) . ?
C8 C9 1.486(14) . ?
C11 C12 1.425(15) . ?
C12 C13 1.39(2) . ?
C14 C13 1.390(17) . ?

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
O4 Ho1 O2 76.57(18) . . ?
O4 Ho1 O2 76.57(18) . 10_556 ?
O2 Ho1 O2 68.6(3) . 10_556 ?
O4 Ho1 O1 76.96(18) . 12_556 ?
O2 Ho1 O1 153.11(19) . 12_556 ?
O2 Ho1 O1 100.6(2) 10_556 12_556 ?
O4 Ho1 O1 76.96(18) . 3 ?
O2 Ho1 O1 100.6(2) . 3 ?
O2 Ho1 O1 153.11(19) 10_556 3 ?
O1 Ho1 O1 77.9(3) 12_556 3 ?
O4 Ho1 O1 137.92(15) . 10_556 ?
O2 Ho1 O1 109.87(18) . 10_556 ?
O2 Ho1 O1 68.45(18) 10_556 10_556 ?
O1 Ho1 O1 87.0(3) 12_556 10_556 ?
O1 Ho1 O1 137.5(2) 3 10_556 ?
O4 Ho1 O1 137.92(15) . . ?
O2 Ho1 O1 68.45(18) . . ?
O2 Ho1 O1 109.86(18) 10_556 . ?
O1 Ho1 O1 137.5(2) 12_556 . ?
O1 Ho1 O1 87.0(3) 3 . ?
O1 Ho1 O1 77.8(3) 10_556 . ?
O4 Ho1 O3 135.37(17) . . ?
O2 Ho1 O3 136.25(13) . . ?
O2 Ho1 O3 136.25(13) 10_556 . ?
O1 Ho1 O3 68.76(13) 12_556 . ?
O1 Ho1 O3 68.76(13) 3 . ?
O1 Ho1 O3 68.70(13) 10_556 . ?
O1 Ho1 O3 68.70(13) . . ?
O4 Ho1 Zn1 60.00(17) . . ?
O2 Ho1 Zn1 36.60(14) . . ?
O2 Ho1 Zn1 36.60(14) 10_556 . ?
O1 Ho1 Zn1 122.12(14) 12_556 . ?
O1 Ho1 Zn1 122.12(14) 3 . ?
O1 Ho1 Zn1 99.66(13) 10_556 . ?
O1 Ho1 Zn1 99.66(13) . . ?
O3 Ho1 Zn1 164.63(3) . . ?
O4 Ho1 Ho1 179.63(17) . 11_556 ?
O2 Ho1 Ho1 103.13(13) . 11_556 ?
O2 Ho1 Ho1 103.13(13) 10_556 11_556 ?
O1 Ho1 Ho1 103.32(13) 12_556 11_556 ?
O1 Ho1 Ho1 103.32(13) 3 11_556 ?
O1 Ho1 Ho1 41.95(14) 10_556 11_556 ?
O1 Ho1 Ho1 41.95(14) . 11_556 ?
O3 Ho1 Ho1 45.0 . 11_556 ?
Zn1 Ho1 Ho1 119.63(3) . 11_556 ?
O4 Ho1 Ho1 90.37(17) . 3 ?
O2 Ho1 Ho1 142.60(14) . 3 ?
O2 Ho1 Ho1 142.60(14) 10_556 3 ?
O1 Ho1 Ho1 42.04(14) 12_556 3 ?
O1 Ho1 Ho1 42.04(14) 3 3 ?
O1 Ho1 Ho1 103.29(13) 10_556 3 ?
O1 Ho1 Ho1 103.30(13) . 3 ?
O3 Ho1 Ho1 45.0 . 3 ?
Zn1 Ho1 Ho1 150.36(3) . 3 ?
Ho1 Ho1 Ho1 90.0 11_556 3 ?
O5 Zn1 O2 102.1(2) . . ?
O5 Zn1 O2 102.1(2) . 10_556 ?
O2 Zn1 O2 78.5(3) . 10_556 ?
O5 Zn1 N1 107.8(2) . . ?
O2 Zn1 N1 84.8(3) . . ?
O2 Zn1 N1 148.2(3) 10_556 . ?
O5 Zn1 N1 107.8(2) . 10_556 ?
O2 Zn1 N1 148.2(3) . 10_556 ?
O2 Zn1 N1 84.8(3) 10_556 10_556 ?
N1 Zn1 N1 96.0(4) . 10_556 ?
O5 Zn1 Ho1 89.2(2) . . ?
O2 Zn1 Ho1 42.06(15) . . ?
O2 Zn1 Ho1 42.06(15) 10_556 . ?
N1 Zn1 Ho1 126.8(2) . . ?
N1 Zn1 Ho1 126.8(2) 10_556 . ?
C14 Fe1 C14 112.6(12) 10_556 . ?
C14 Fe1 C11 160.4(4) 10_556 . ?
C14 Fe1 C11 67.5(7) . . ?
C14 Fe1 C11 67.5(7) 10_556 10_556 ?
C14 Fe1 C11 160.4(4) . 10_556 ?
C11 Fe1 C11 105.5(9) . 10_556 ?
C14 Fe1 C12 157.3(5) 10_556 . ?
C14 Fe1 C12 67.8(8) . . ?
C11 Fe1 C12 42.2(5) . . ?
C11 Fe1 C12 120.2(8) 10_556 . ?
C14 Fe1 C12 67.8(8) 10_556 10_556 ?
C14 Fe1 C12 157.3(5) . 10_556 ?
C11 Fe1 C12 120.2(8) . 10_556 ?
C11 Fe1 C12 42.2(5) 10_556 10_556 ?
C12 Fe1 C12 102.8(10) . 10_556 ?
C14 Fe1 C13 41.0(5) 10_556 10_556 ?
C14 Fe1 C13 124.3(8) . 10_556 ?
C11 Fe1 C13 156.0(6) . 10_556 ?
C11 Fe1 C13 69.6(7) 10_556 10_556 ?
C12 Fe1 C13 118.6(4) . 10_556 ?
C12 Fe1 C13 40.5(6) 10_556 10_556 ?
C14 Fe1 C13 124.3(8) 10_556 . ?
C14 Fe1 C13 41.0(5) . . ?
C11 Fe1 C13 69.6(7) . . ?
C11 Fe1 C13 156.0(6) 10_556 . ?
C12 Fe1 C13 40.5(6) . . ?
C12 Fe1 C13 118.6(4) 10_556 . ?
C13 Fe1 C13 104.9(10) 10_556 . ?
C14 Fe1 C10 127.0(6) 10_556 . ?
C14 Fe1 C10 40.6(5) . . ?
C11 Fe1 C10 40.0(5) . . ?
C11 Fe1 C10 122.4(5) 10_556 . ?
C12 Fe1 C10 69.2(5) . . ?
C12 Fe1 C10 157.4(7) 10_556 . ?
C13 Fe1 C10 161.8(7) 10_556 . ?
C13 Fe1 C10 69.7(5) . . ?
C14 Fe1 C10 40.6(5) 10_556 10_556 ?
C14 Fe1 C10 127.0(6) . 10_556 ?
C11 Fe1 C10 122.4(5) . 10_556 ?
C11 Fe1 C10 40.0(5) 10_556 10_556 ?
C12 Fe1 C10 157.4(7) . 10_556 ?
C12 Fe1 C10 69.2(5) 10_556 10_556 ?
C13 Fe1 C10 69.8(5) 10_556 10_556 ?
C13 Fe1 C10 161.8(7) . 10_556 ?
C10 Fe1 C10 109.7(5) . 10_556 ?
Ho1 O3 Ho1 180.0 9_556 . ?
Ho1 O3 Ho1 90.0 9_556 11_556 ?
Ho1 O3 Ho1 90.0 . 11_556 ?
Ho1 O3 Ho1 90.0 9_556 3 ?
Ho1 O3 Ho1 90.0 . 3 ?
Ho1 O3 Ho1 180.0 11_556 3 ?
C6 O2 Zn1 123.4(5) . . ?
C6 O2 Ho1 119.5(4) . . ?
Zn1 O2 Ho1 101.3(3) . . ?
C15 O4 Ho1 148.5(8) . . ?
C1 O1 Ho1 128.9(4) . 11_556 ?
C1 O1 Ho1 118.4(5) . . ?
Ho1 O1 Ho1 96.0(2) 11_556 . ?
C15 O5 Zn1 118.4(7) . . ?
O5 C15 O4 123.8(11) . . ?
O5 C15 C16 120.2(9) . . ?
O4 C15 C16 116.0(11) . . ?
C8 N2 N1 115.2(8) . . ?
C7 N1 N2 112.1(7) . . ?
C7 N1 Zn1 124.6(6) . . ?
N2 N1 Zn1 121.7(6) . . ?
N1 C7 C5 127.3(9) . . ?
C5 C6 O2 123.1(8) . . ?
C5 C6 C1 120.8(9) . . ?
O2 C6 C1 116.1(8) . . ?
C3 C4 C5 119.8(11) . . ?
C11 C10 C14 105.2(10) . . ?
C11 C10 C8 125.6(12) . . ?
C14 C10 C8 129.2(13) . . ?
C11 C10 Fe1 68.3(6) . . ?
C14 C10 Fe1 67.1(8) . . ?
C8 C10 Fe1 128.7(8) . . ?
C2 C1 O1 123.1(8) . . ?
C2 C1 C6 119.8(9) . . ?
O1 C1 C6 116.8(9) . . ?
C6 C5 C4 118.2(9) . . ?
C6 C5 C7 122.6(9) . . ?
C4 C5 C7 119.1(9) . . ?
C1 C2 C3 119.4(10) . . ?
N2 C8 C9 130.8(9) . . ?
N2 C8 C10 115.7(10) . . ?
C9 C8 C10 113.4(11) . . ?
C10 C11 C12 109.1(14) . . ?
C10 C11 Fe1 71.7(8) . . ?
C12 C11 Fe1 69.2(7) . . ?
C4 C3 C2 121.4(12) . . ?
C13 C12 C11 108.3(14) . . ?
C13 C12 Fe1 71.0(9) . . ?
C11 C12 Fe1 68.6(7) . . ?
C10 C14 C13 112.8(15) . . ?
C10 C14 Fe1 72.3(8) . . ?
C13 C14 Fe1 72.0(8) . . ?
C12 C13 C14 104.5(12) . . ?
C12 C13 Fe1 68.4(8) . . ?
C14 C13 Fe1 67.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.837
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.122

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.003 -0.003 -0.046 3501 1352 ' '
_platon_squeeze_details          
;
;
