# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1837942'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H33 Dy Fe N9 O6 S, C N S, 2(O)'
_chemical_formula_sum            'C30 H37 Dy Fe N10 O8 S2'
_chemical_formula_weight         948.16
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5138(5)
_cell_length_b                   13.4439(6)
_cell_length_c                   13.7508(6)
_cell_angle_alpha                111.4050(10)
_cell_angle_beta                 112.6130(10)
_cell_angle_gamma                98.3890(10)
_cell_volume                     1874.72(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9583
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.265
_cell_measurement_theta_min      2.817
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0603 before and 0.0441 after correction. The Ratio of minimum to maximum transmission is 0.9148. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42169
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.937
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7529
_reflns_number_total             8156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         2.984
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.146
_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)+(0.0457P)²+10.2788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O1W
 At 1.5 times of:
  All C(H,H,H) groups, {H2WA,H2WB} of O2W, All O(H) groups
2. Shared sites
{S2, O4W}
{N10, O3W}
{S3, O6W}
{N11, O5W}
3. Uiso/Uaniso restraints and constraints
Uanis(O6W) \\sim Ueq, Uanis(S3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(S2) = Uanis(O4W)
Uanis(N10) = Uanis(O3W)
Uanis(S3) = Uanis(O6W)
Uanis(N11) = Uanis(O5W)
4. Others
 Fixed Sof: S2(0.5) N10(0.5) C30(0.5) S3(0.5) N11(0.5) C31(0.5) O3W(0.5)
 O4W(0.5) O5W(0.5) O6W(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB)
5.b Rotating group:
 O2W(H2WA,H2WB)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
  C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C)
5.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.36682(2) 0.49771(2) 0.25307(2) 0.01324(7) Uani 1 1 d . . . . .
Fe1 Fe 0.66219(5) 0.74184(5) 0.41001(5) 0.01324(13) Uani 1 1 d . . . . .
S1 S 0.09974(12) 0.66710(13) 0.43524(12) 0.0305(3) Uani 1 1 d . . . . .
O1 O 0.5476(3) 0.5065(3) 0.2362(3) 0.0166(6) Uani 1 1 d . . . . .
O3 O 0.4061(3) 0.6696(3) 0.2496(3) 0.0158(6) Uani 1 1 d . . . . .
O2 O 0.5128(3) 0.5949(3) 0.4522(3) 0.0175(6) Uani 1 1 d . . . . .
O4 O 0.4131(3) 0.4844(3) 0.0226(3) 0.0271(8) Uani 1 1 d . . . . .
H4 H 0.479367 0.493344 0.078374 0.041 Uiso 1 1 calc GR . . . .
O1W O 0.3121(3) 0.3958(3) 0.3485(3) 0.0250(7) Uani 1 1 d . . . . .
H1WA H 0.375032 0.409162 0.411414 0.030 Uiso 1 1 d R . . . .
H1WB H 0.283432 0.324932 0.302394 0.030 Uiso 1 1 d R . . . .
O2W O 0.3573(4) 0.3053(3) 0.1521(4) 0.0342(9) Uani 1 1 d . . . . .
H2WA H 0.306869 0.254913 0.165167 0.051 Uiso 1 1 d GR . . . .
H2WB H 0.437266 0.293484 0.180239 0.051 Uiso 1 1 d GR . . . .
N1 N 0.8144(3) 0.7463(3) 0.5313(3) 0.0163(7) Uani 1 1 d . . . . .
N2 N 0.6503(3) 0.5871(3) 0.3346(3) 0.0141(7) Uani 1 1 d . . . . .
N3 N 0.7442(3) 0.7938(3) 0.3317(4) 0.0196(8) Uani 1 1 d . . . . .
N4 N 0.5200(3) 0.7195(3) 0.2732(3) 0.0151(7) Uani 1 1 d . . . . .
N5 N 0.6674(4) 0.8946(3) 0.5062(4) 0.0215(8) Uani 1 1 d . . . . .
N6 N 0.5666(3) 0.7037(3) 0.4797(3) 0.0151(7) Uani 1 1 d . . . . .
N7 N 0.1408(3) 0.4013(3) 0.0907(3) 0.0191(8) Uani 1 1 d . . . . .
N8 N 0.3174(4) 0.4567(3) 0.0454(3) 0.0196(8) Uani 1 1 d . . . . .
N9 N 0.2445(4) 0.5935(3) 0.3299(4) 0.0208(8) Uani 1 1 d . . . . .
C1 C 0.8960(5) 0.8338(4) 0.6367(5) 0.0264(11) Uani 1 1 d . . . . .
H1 H 0.881701 0.904198 0.658977 0.032 Uiso 1 1 calc R . . . .
C2 C 1.0010(5) 0.8256(5) 0.7147(5) 0.0333(12) Uani 1 1 d . . . . .
H2 H 1.057538 0.889496 0.788482 0.040 Uiso 1 1 calc R . . . .
C3 C 1.0218(5) 0.7230(5) 0.6834(5) 0.0266(11) Uani 1 1 d . . . . .
H3 H 1.092976 0.715561 0.735372 0.032 Uiso 1 1 calc R . . . .
C4 C 0.9383(4) 0.6320(4) 0.5761(4) 0.0194(9) Uani 1 1 d . . . . .
H4A H 0.950354 0.560591 0.553909 0.023 Uiso 1 1 calc R . . . .
C5 C 0.8358(4) 0.6452(4) 0.5000(4) 0.0150(8) Uani 1 1 d . . . . .
C6 C 0.7396(4) 0.5545(4) 0.3857(4) 0.0159(8) Uani 1 1 d . . . . .
C7 C 0.7415(5) 0.4364(4) 0.3369(5) 0.0255(10) Uani 1 1 d . . . . .
H7A H 0.740671 0.405111 0.390928 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.815986 0.436565 0.328864 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.669093 0.389766 0.258952 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.8655(4) 0.8294(5) 0.3660(5) 0.0263(11) Uani 1 1 d . . . . .
H8 H 0.922043 0.830630 0.436757 0.032 Uiso 1 1 calc R . . . .
C9 C 0.9103(5) 0.8639(5) 0.3020(6) 0.0358(13) Uani 1 1 d . . . . .
H9 H 0.996079 0.887317 0.327963 0.043 Uiso 1 1 calc R . . . .
C10 C 0.8294(5) 0.8642(5) 0.1999(6) 0.0374(14) Uani 1 1 d . . . . .
H10 H 0.858676 0.887262 0.154578 0.045 Uiso 1 1 calc R . . . .
C11 C 0.7053(5) 0.8305(5) 0.1646(5) 0.0326(12) Uani 1 1 d . . . . .
H11 H 0.648320 0.831355 0.095411 0.039 Uiso 1 1 calc R . . . .
C12 C 0.6647(4) 0.7953(4) 0.2318(5) 0.0225(10) Uani 1 1 d . . . . .
C13 C 0.5357(4) 0.7524(4) 0.1995(4) 0.0199(9) Uani 1 1 d . . . . .
C14 C 0.4328(5) 0.7430(5) 0.0903(5) 0.0324(12) Uani 1 1 d . . . . .
H14A H 0.354195 0.701927 0.079261 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.442969 0.701807 0.020965 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.434045 0.818971 0.099422 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.7180(5) 0.9935(4) 0.5120(5) 0.0292(12) Uani 1 1 d . . . . .
H15 H 0.760609 0.993781 0.467849 0.035 Uiso 1 1 calc R . . . .
C16 C 0.7101(5) 1.0948(4) 0.5801(6) 0.0402(16) Uani 1 1 d . . . . .
H16 H 0.747270 1.163236 0.582603 0.048 Uiso 1 1 calc R . . . .
C17 C 0.6483(5) 1.0957(5) 0.6439(6) 0.0426(17) Uani 1 1 d . . . . .
H17 H 0.640804 1.164358 0.689691 0.051 Uiso 1 1 calc R . . . .
C18 C 0.5968(5) 0.9953(5) 0.6408(5) 0.0348(13) Uani 1 1 d . . . . .
H18 H 0.555096 0.994340 0.685557 0.042 Uiso 1 1 calc R . . . .
C19 C 0.6074(4) 0.8956(4) 0.5709(4) 0.0232(10) Uani 1 1 d . . . . .
C20 C 0.5510(4) 0.7851(4) 0.5554(4) 0.0205(9) Uani 1 1 d . . . . .
C21 C 0.4783(5) 0.7663(5) 0.6154(5) 0.0301(12) Uani 1 1 d . . . . .
H21A H 0.448202 0.685221 0.591347 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.408469 0.793356 0.592496 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.530618 0.807968 0.701664 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.0512(4) 0.3672(5) 0.1138(5) 0.0256(10) Uani 1 1 d . . . . .
H22 H 0.073335 0.368482 0.188611 0.031 Uiso 1 1 calc R . . . .
C23 C -0.0725(5) 0.3301(5) 0.0330(5) 0.0358(13) Uani 1 1 d . . . . .
H23 H -0.133688 0.305302 0.051680 0.043 Uiso 1 1 calc R . . . .
C24 C -0.1049(5) 0.3300(6) -0.0754(5) 0.0378(14) Uani 1 1 d . . . . .
H24 H -0.188911 0.308031 -0.130890 0.045 Uiso 1 1 calc R . . . .
C25 C -0.0133(5) 0.3623(5) -0.1021(5) 0.0291(11) Uani 1 1 d . . . . .
H25 H -0.033522 0.360633 -0.176877 0.035 Uiso 1 1 calc R . . . .
C26 C 0.1088(4) 0.3973(4) -0.0168(4) 0.0202(9) Uani 1 1 d . . . . .
C27 C 0.2108(4) 0.4321(4) -0.0393(4) 0.0192(9) Uani 1 1 d . . . . .
C28 C 0.1909(5) 0.4381(5) -0.1512(4) 0.0307(12) Uani 1 1 d . . . . .
H28A H 0.187221 0.513080 -0.142329 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.113522 0.379838 -0.217464 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.258886 0.425396 -0.167227 0.046 Uiso 1 1 calc GR . . . .
C29 C 0.1844(4) 0.6235(4) 0.3739(4) 0.0198(9) Uani 1 1 d . . . . .
S2 S 0.0926(4) -0.0698(3) 0.0903(4) 0.0866(12) Uani 0.5 1 d . . P A 1
N10 N 0.1842(6) 0.1522(5) 0.1511(8) 0.075(2) Uani 0.5 1 d . . P A 1
C30 C 0.1555(10) 0.0579(10) 0.1298(10) 0.041(3) Uani 0.5 1 d . . P A 1
S3 S 0.6840(5) 0.0838(5) 0.0601(5) 0.1078(15) Uani 0.5 1 d . U P B 1
N11 N 0.4905(5) 0.1673(5) 0.0976(5) 0.0487(13) Uani 0.5 1 d . . P B 1
C31 C 0.5687(15) 0.1330(12) 0.0897(13) 0.051(3) Uani 0.5 1 d . . P B 1
O3W O 0.1842(6) 0.1522(5) 0.1511(8) 0.075(2) Uani 0.5 1 d . . P C 2
O4W O 0.0926(4) -0.0698(3) 0.0903(4) 0.0866(12) Uani 0.5 1 d . . P D 2
O5W O 0.4905(5) 0.1673(5) 0.0976(5) 0.0487(13) Uani 0.5 1 d . . P E 2
O6W O 0.6840(5) 0.0838(5) 0.0601(5) 0.1078(15) Uani 0.5 1 d . U P F 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 O1 2.352(3) . ?
Dy1 O3 2.313(3) . ?
Dy1 O2 2.321(3) . ?
Dy1 O1W 2.408(3) . ?
Dy1 O2W 2.407(4) . ?
Dy1 N7 2.574(4) . ?
Dy1 N8 2.497(4) . ?
Dy1 N9 2.438(4) . ?
Fe1 N1 1.965(4) . ?
Fe1 N2 1.908(4) . ?
Fe1 N3 1.972(4) . ?
Fe1 N4 1.911(4) . ?
Fe1 N5 1.970(4) . ?
Fe1 N6 1.916(4) . ?
S1 C29 1.639(5) . ?
O1 N2 1.357(5) . ?
O3 N4 1.340(5) . ?
O2 N6 1.361(5) . ?
O4 H4 0.8400 . ?
O4 N8 1.383(5) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8498 . ?
O2W H2WA 0.9701 . ?
O2W H2WB 0.9851 . ?
N1 C1 1.339(6) . ?
N1 C5 1.368(6) . ?
N2 C6 1.304(6) . ?
N3 C8 1.353(6) . ?
N3 C12 1.362(6) . ?
N4 C13 1.310(6) . ?
N5 C15 1.347(6) . ?
N5 C19 1.363(7) . ?
N6 C20 1.305(6) . ?
N7 C22 1.341(6) . ?
N7 C26 1.352(6) . ?
N8 C27 1.281(6) . ?
N9 C29 1.164(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(7) . ?
C4 H4A 0.9500 . ?
C4 C5 1.393(6) . ?
C5 C6 1.458(6) . ?
C6 C7 1.489(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.381(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(7) . ?
C12 C13 1.458(6) . ?
C13 C14 1.501(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.387(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(7) . ?
C19 C20 1.449(7) . ?
C20 C21 1.495(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.388(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(7) . ?
C26 C27 1.477(6) . ?
C27 C28 1.497(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S2 C30 1.567(11) . ?
N10 C30 1.157(13) . ?
S3 C31 1.794(18) . ?
N11 C31 1.167(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
O1 Dy1 O1W 121.12(11) . . ?
O1 Dy1 O2W 73.16(12) . . ?
O1 Dy1 N7 129.87(11) . . ?
O1 Dy1 N8 71.15(12) . . ?
O1 Dy1 N9 149.61(12) . . ?
O3 Dy1 O1 80.39(11) . . ?
O3 Dy1 O2 86.74(11) . . ?
O3 Dy1 O1W 146.18(12) . . ?
O3 Dy1 O2W 141.51(13) . . ?
O3 Dy1 N7 99.67(12) . . ?
O3 Dy1 N8 72.55(12) . . ?
O3 Dy1 N9 74.55(12) . . ?
O2 Dy1 O1 79.84(11) . . ?
O2 Dy1 O1W 73.46(11) . . ?
O2 Dy1 O2W 114.75(13) . . ?
O2 Dy1 N7 150.17(12) . . ?
O2 Dy1 N8 146.55(12) . . ?
O2 Dy1 N9 81.82(12) . . ?
O1W Dy1 N7 86.02(12) . . ?
O1W Dy1 N8 136.35(13) . . ?
O1W Dy1 N9 75.68(13) . . ?
O2W Dy1 O1W 72.31(14) . . ?
O2W Dy1 N7 77.68(13) . . ?
O2W Dy1 N8 72.70(14) . . ?
O2W Dy1 N9 136.98(14) . . ?
N8 Dy1 N7 61.59(12) . . ?
N9 Dy1 N7 72.10(13) . . ?
N9 Dy1 N8 115.93(13) . . ?
N1 Fe1 N3 94.06(16) . . ?
N1 Fe1 N5 96.03(16) . . ?
N2 Fe1 N1 81.03(16) . . ?
N2 Fe1 N3 95.62(16) . . ?
N2 Fe1 N4 91.02(16) . . ?
N2 Fe1 N5 170.21(17) . . ?
N2 Fe1 N6 90.20(16) . . ?
N4 Fe1 N1 170.28(16) . . ?
N4 Fe1 N3 81.09(16) . . ?
N4 Fe1 N5 92.72(16) . . ?
N4 Fe1 N6 92.53(15) . . ?
N5 Fe1 N3 93.90(18) . . ?
N6 Fe1 N1 93.08(15) . . ?
N6 Fe1 N3 171.42(16) . . ?
N6 Fe1 N5 80.60(17) . . ?
N2 O1 Dy1 114.3(2) . . ?
N4 O3 Dy1 117.1(2) . . ?
N6 O2 Dy1 109.2(2) . . ?
N8 O4 H4 109.5 . . ?
Dy1 O1W H1WA 110.1 . . ?
Dy1 O1W H1WB 110.2 . . ?
H1WA O1W H1WB 108.5 . . ?
Dy1 O2W H2WA 110.7 . . ?
Dy1 O2W H2WB 114.1 . . ?
H2WA O2W H2WB 104.5 . . ?
C1 N1 Fe1 128.4(3) . . ?
C1 N1 C5 118.3(4) . . ?
C5 N1 Fe1 113.4(3) . . ?
O1 N2 Fe1 122.9(3) . . ?
C6 N2 Fe1 118.8(3) . . ?
C6 N2 O1 117.9(4) . . ?
C8 N3 Fe1 128.7(3) . . ?
C8 N3 C12 118.0(4) . . ?
C12 N3 Fe1 113.3(3) . . ?
O3 N4 Fe1 122.1(3) . . ?
C13 N4 Fe1 118.4(3) . . ?
C13 N4 O3 119.5(4) . . ?
C15 N5 Fe1 128.4(4) . . ?
C15 N5 C19 118.2(5) . . ?
C19 N5 Fe1 113.4(3) . . ?
O2 N6 Fe1 122.6(3) . . ?
C20 N6 Fe1 118.9(3) . . ?
C20 N6 O2 118.5(4) . . ?
C22 N7 Dy1 121.7(3) . . ?
C22 N7 C26 118.3(4) . . ?
C26 N7 Dy1 119.5(3) . . ?
O4 N8 Dy1 118.5(3) . . ?
C27 N8 Dy1 125.9(3) . . ?
C27 N8 O4 114.3(4) . . ?
C29 N9 Dy1 166.8(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4A 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C5 C4 H4A 120.2 . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 114.0(4) . . ?
C4 C5 C6 124.5(4) . . ?
N2 C6 C5 112.6(4) . . ?
N2 C6 C7 124.3(4) . . ?
C5 C6 C7 123.0(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 118.8 . . ?
N3 C8 C9 122.5(5) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(5) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(5) . . ?
C12 C11 H11 120.4 . . ?
N3 C12 C11 121.8(4) . . ?
N3 C12 C13 114.3(4) . . ?
C11 C12 C13 123.9(5) . . ?
N4 C13 C12 112.7(4) . . ?
N4 C13 C14 124.2(4) . . ?
C12 C13 C14 123.0(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15 118.9 . . ?
N5 C15 C16 122.3(6) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(5) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.9(6) . . ?
C19 C18 H18 120.6 . . ?
N5 C19 C18 121.8(5) . . ?
N5 C19 C20 114.6(4) . . ?
C18 C19 C20 123.5(5) . . ?
N6 C20 C19 112.5(4) . . ?
N6 C20 C21 124.0(5) . . ?
C19 C20 C21 123.5(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 H22 118.6 . . ?
N7 C22 C23 122.8(5) . . ?
C23 C22 H22 118.6 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(5) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.5(5) . . ?
C26 C25 H25 120.8 . . ?
N7 C26 C25 122.3(4) . . ?
N7 C26 C27 116.2(4) . . ?
C25 C26 C27 121.5(4) . . ?
N8 C27 C26 114.0(4) . . ?
N8 C27 C28 123.2(4) . . ?
C26 C27 C28 122.8(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 S1 179.1(4) . . ?
N10 C30 S2 169.8(11) . . ?
N11 C31 S3 172.1(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 N2 Fe1 -52.2(3) . . . . ?
Dy1 O1 N2 C6 121.0(3) . . . . ?
Dy1 O3 N4 Fe1 -50.6(4) . . . . ?
Dy1 O3 N4 C13 128.1(4) . . . . ?
Dy1 O2 N6 Fe1 -63.8(3) . . . . ?
Dy1 O2 N6 C20 115.4(3) . . . . ?
Dy1 N7 C22 C23 170.5(4) . . . . ?
Dy1 N7 C26 C25 -170.0(4) . . . . ?
Dy1 N7 C26 C27 10.1(5) . . . . ?
Dy1 N8 C27 C26 -16.5(6) . . . . ?
Dy1 N8 C27 C28 163.4(4) . . . . ?
Fe1 N1 C1 C2 -179.8(4) . . . . ?
Fe1 N1 C5 C4 -178.9(3) . . . . ?
Fe1 N1 C5 C6 -2.1(5) . . . . ?
Fe1 N2 C6 C5 2.6(5) . . . . ?
Fe1 N2 C6 C7 179.6(4) . . . . ?
Fe1 N3 C8 C9 -179.8(4) . . . . ?
Fe1 N3 C12 C11 179.4(4) . . . . ?
Fe1 N3 C12 C13 -3.3(6) . . . . ?
Fe1 N4 C13 C12 4.1(6) . . . . ?
Fe1 N4 C13 C14 -178.4(4) . . . . ?
Fe1 N5 C15 C16 177.0(4) . . . . ?
Fe1 N5 C19 C18 -177.4(4) . . . . ?
Fe1 N5 C19 C20 -0.6(5) . . . . ?
Fe1 N6 C20 C19 2.5(5) . . . . ?
Fe1 N6 C20 C21 179.8(4) . . . . ?
O1 N2 C6 C5 -170.8(3) . . . . ?
O1 N2 C6 C7 6.2(6) . . . . ?
O3 N4 C13 C12 -174.6(4) . . . . ?
O3 N4 C13 C14 2.9(7) . . . . ?
O2 N6 C20 C19 -176.7(3) . . . . ?
O2 N6 C20 C21 0.6(6) . . . . ?
O4 N8 C27 C26 177.3(4) . . . . ?
O4 N8 C27 C28 -2.8(7) . . . . ?
N1 C1 C2 C3 -0.7(9) . . . . ?
N1 C5 C6 N2 -0.2(5) . . . . ?
N1 C5 C6 C7 -177.2(4) . . . . ?
N3 C8 C9 C10 1.0(9) . . . . ?
N3 C12 C13 N4 -0.3(6) . . . . ?
N3 C12 C13 C14 -177.9(5) . . . . ?
N5 C15 C16 C17 -0.4(8) . . . . ?
N5 C19 C20 N6 -1.2(6) . . . . ?
N5 C19 C20 C21 -178.5(4) . . . . ?
N7 C22 C23 C24 -1.1(9) . . . . ?
N7 C26 C27 N8 3.1(6) . . . . ?
N7 C26 C27 C28 -176.8(5) . . . . ?
C1 N1 C5 C4 1.2(6) . . . . ?
C1 N1 C5 C6 178.0(4) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C3 C4 C5 N1 -1.9(7) . . . . ?
C3 C4 C5 C6 -178.4(4) . . . . ?
C4 C5 C6 N2 176.4(4) . . . . ?
C4 C5 C6 C7 -0.6(7) . . . . ?
C5 N1 C1 C2 0.1(8) . . . . ?
C8 N3 C12 C11 1.0(8) . . . . ?
C8 N3 C12 C13 178.3(5) . . . . ?
C8 C9 C10 C11 0.4(10) . . . . ?
C9 C10 C11 C12 -1.1(10) . . . . ?
C10 C11 C12 N3 0.4(9) . . . . ?
C10 C11 C12 C13 -176.6(6) . . . . ?
C11 C12 C13 N4 176.9(5) . . . . ?
C11 C12 C13 C14 -0.6(8) . . . . ?
C12 N3 C8 C9 -1.7(8) . . . . ?
C15 N5 C19 C18 0.6(7) . . . . ?
C15 N5 C19 C20 177.3(4) . . . . ?
C15 C16 C17 C18 1.3(8) . . . . ?
C16 C17 C18 C19 -1.2(8) . . . . ?
C17 C18 C19 N5 0.3(8) . . . . ?
C17 C18 C19 C20 -176.1(5) . . . . ?
C18 C19 C20 N6 175.6(4) . . . . ?
C18 C19 C20 C21 -1.8(7) . . . . ?
C19 N5 C15 C16 -0.6(7) . . . . ?
C22 N7 C26 C25 1.9(7) . . . . ?
C22 N7 C26 C27 -178.0(4) . . . . ?
C22 C23 C24 C25 2.6(10) . . . . ?
C23 C24 C25 C26 -2.0(9) . . . . ?
C24 C25 C26 N7 -0.3(8) . . . . ?
C24 C25 C26 C27 179.6(5) . . . . ?
C25 C26 C27 N8 -176.8(5) . . . . ?
C25 C26 C27 C28 3.3(8) . . . . ?
C26 N7 C22 C23 -1.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1837943'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H31 Dy Fe N10 O5 S2'
_chemical_formula_sum            'C30 H35 Dy Fe N10 O7 S2'
_chemical_formula_weight         930.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.617(4)
_cell_length_b                   13.314(3)
_cell_length_c                   13.742(4)
_cell_angle_alpha                111.140(8)
_cell_angle_beta                 112.417(8)
_cell_angle_gamma                98.797(8)
_cell_volume                     1874.0(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.075
_cell_measurement_theta_min      2.696
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1276 before and 0.0821 after correction. The Ratio of minimum to maximum transmission is 0.8042. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34789
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.696
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6159
_reflns_number_total             8512
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         3.310
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0880
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1353P)²+32.3124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2430
_refine_ls_wR_factor_ref         0.2776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
  C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C)
3.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.36214(5) 0.49172(5) 0.24884(5) 0.0390(2) Uani 1 1 d . . . . .
Fe1 Fe 0.65576(14) 0.74178(13) 0.40931(14) 0.0368(4) Uani 1 1 d . . . . .
S1 S 0.0969(4) 0.6615(4) 0.4299(4) 0.0690(11) Uani 1 1 d . . . . .
S2 S 0.2580(12) 0.0537(10) 0.0511(11) 0.172(4) Uani 1 1 d . U . . .
O1 O 0.5435(7) 0.5034(7) 0.2363(7) 0.0412(18) Uani 1 1 d . . . . .
O1W O 0.3177(8) 0.3960(8) 0.3553(8) 0.052(2) Uani 1 1 d . . . . .
H1WA H 0.380589 0.409365 0.418285 0.063 Uiso 1 1 d R . . . .
H1WB H 0.288979 0.325115 0.309245 0.063 Uiso 1 1 d R . . . .
O3 O 0.4012(8) 0.6645(7) 0.2444(8) 0.048(2) Uani 1 1 d . . . . .
O2 O 0.5031(7) 0.5934(7) 0.4485(6) 0.0376(16) Uani 1 1 d . . . . .
O4 O 0.4109(8) 0.4777(11) 0.0192(9) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.472914 0.519994 0.081776 0.094 Uiso 1 1 calc GR . . . .
N1 N 0.8057(8) 0.7465(9) 0.5331(9) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.6472(8) 0.5869(8) 0.3356(8) 0.0357(19) Uani 1 1 d . . . . .
N3 N 0.7407(9) 0.7947(9) 0.3339(10) 0.048(2) Uani 1 1 d . . . . .
N4 N 0.5175(8) 0.7190(8) 0.2710(9) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.6613(10) 0.8959(9) 0.5053(11) 0.053(3) Uani 1 1 d . . . . .
N6 N 0.5565(8) 0.7020(8) 0.4772(8) 0.0351(19) Uani 1 1 d . . . . .
N7 N 0.1364(8) 0.3985(10) 0.0852(9) 0.047(2) Uani 1 1 d . . . . .
N8 N 0.3168(8) 0.4504(10) 0.0419(9) 0.044(2) Uani 1 1 d . . . . .
N9 N 0.2389(10) 0.5877(10) 0.3259(10) 0.050(3) Uani 1 1 d . . . . .
N10 N 0.3366(13) 0.2888(11) 0.1500(14) 0.070(4) Uani 1 1 d . . . . .
C1 C 0.8821(12) 0.8315(13) 0.6390(13) 0.059(4) Uani 1 1 d . . . . .
H1 H 0.864901 0.899168 0.662045 0.071 Uiso 1 1 calc R . . . .
C2 C 0.9864(13) 0.8260(14) 0.7178(13) 0.066(4) Uani 1 1 d . . . . .
H2 H 1.038365 0.888210 0.791537 0.079 Uiso 1 1 calc R . . . .
C3 C 1.0111(12) 0.7248(14) 0.6834(14) 0.062(4) Uani 1 1 d . . . . .
H3 H 1.080267 0.717051 0.733241 0.074 Uiso 1 1 calc R . . . .
C4 C 0.9310(11) 0.6373(13) 0.5747(12) 0.050(3) Uani 1 1 d . . . . .
H4A H 0.945899 0.568521 0.550668 0.060 Uiso 1 1 calc R . . . .
C5 C 0.8292(10) 0.6471(11) 0.4993(11) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.7351(10) 0.5554(10) 0.3849(10) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.7389(13) 0.4368(11) 0.3335(12) 0.053(3) Uani 1 1 d . . . . .
H7A H 0.729947 0.400602 0.380307 0.079 Uiso 1 1 calc GR . . . .
H7B H 0.815520 0.440268 0.333529 0.079 Uiso 1 1 calc GR . . . .
H7C H 0.673837 0.393498 0.253729 0.079 Uiso 1 1 calc GR . . . .
C8 C 0.8614(13) 0.8317(14) 0.3697(16) 0.065(4) Uani 1 1 d . . . . .
H8 H 0.914645 0.830535 0.437993 0.078 Uiso 1 1 calc R . . . .
C9 C 0.9097(16) 0.8711(19) 0.3105(19) 0.087(6) Uani 1 1 d . . . . .
H9 H 0.993444 0.896006 0.338499 0.104 Uiso 1 1 calc R . . . .
C10 C 0.8336(18) 0.8730(18) 0.2112(19) 0.086(6) Uani 1 1 d . . . . .
H10 H 0.864387 0.898372 0.169367 0.104 Uiso 1 1 calc R . . . .
C11 C 0.7072(18) 0.8365(16) 0.1711(17) 0.075(5) Uani 1 1 d . . . . .
H11 H 0.653191 0.837437 0.102992 0.090 Uiso 1 1 calc R . . . .
C12 C 0.6662(13) 0.7995(12) 0.2359(12) 0.052(3) Uani 1 1 d . . . . .
C13 C 0.5356(12) 0.7548(12) 0.2009(12) 0.050(3) Uani 1 1 d . . . . .
C14 C 0.4368(15) 0.7439(15) 0.0887(14) 0.069(4) Uani 1 1 d . . . . .
H14A H 0.358740 0.706179 0.077328 0.103 Uiso 1 1 calc GR . . . .
H14B H 0.447669 0.699944 0.022627 0.103 Uiso 1 1 calc GR . . . .
H14C H 0.441104 0.818638 0.094602 0.103 Uiso 1 1 calc GR . . . .
C15 C 0.7149(13) 0.9959(12) 0.5123(16) 0.063(4) Uani 1 1 d . . . . .
H15 H 0.756116 0.994410 0.468516 0.076 Uiso 1 1 calc R . . . .
C16 C 0.7123(17) 1.1003(13) 0.581(2) 0.092(7) Uani 1 1 d . . . . .
H16 H 0.749140 1.167913 0.583037 0.110 Uiso 1 1 calc R . . . .
C17 C 0.6487(18) 1.0973(16) 0.647(2) 0.095(7) Uani 1 1 d . . . . .
H17 H 0.646023 1.165477 0.696495 0.114 Uiso 1 1 calc R . . . .
C18 C 0.5922(15) 0.9973(14) 0.6407(17) 0.077(5) Uani 1 1 d . . . . .
H18 H 0.549500 0.996760 0.682822 0.092 Uiso 1 1 calc R . . . .
C19 C 0.5996(13) 0.8948(12) 0.5687(12) 0.057(4) Uani 1 1 d . . . . .
C20 C 0.5416(12) 0.7835(12) 0.5525(11) 0.049(3) Uani 1 1 d . . . . .
C21 C 0.4704(14) 0.7643(15) 0.6122(13) 0.064(4) Uani 1 1 d . . . . .
H21A H 0.415540 0.686763 0.567833 0.096 Uiso 1 1 calc GR . . . .
H21B H 0.424595 0.815614 0.616800 0.096 Uiso 1 1 calc GR . . . .
H21C H 0.524702 0.778019 0.690637 0.096 Uiso 1 1 calc GR . . . .
C22 C 0.0476(14) 0.3624(15) 0.1086(16) 0.066(4) Uani 1 1 d . . . . .
H22 H 0.068246 0.365765 0.182590 0.079 Uiso 1 1 calc R . . . .
C23 C -0.0712(15) 0.3214(18) 0.0265(15) 0.087(6) Uani 1 1 d . . . . .
H23 H -0.131533 0.292774 0.042043 0.104 Uiso 1 1 calc R . . . .
C24 C -0.1017(14) 0.3228(19) -0.0820(14) 0.092(7) Uani 1 1 d . . . . .
H24 H -0.182766 0.298494 -0.138528 0.111 Uiso 1 1 calc R . . . .
C25 C -0.0108(14) 0.3601(18) -0.1027(16) 0.079(5) Uani 1 1 d . . . . .
H25 H -0.029697 0.362504 -0.174036 0.094 Uiso 1 1 calc R . . . .
C26 C 0.1105(11) 0.3951(11) -0.0195(11) 0.047(3) Uani 1 1 d . . . . .
C27 C 0.2136(12) 0.4285(12) -0.0393(10) 0.048(3) Uani 1 1 d . . . . .
C28 C 0.1961(16) 0.4399(16) -0.1512(13) 0.069(4) Uani 1 1 d . . . . .
H28A H 0.128253 0.465628 -0.176800 0.104 Uiso 1 1 calc GR . . . .
H28B H 0.180779 0.366934 -0.212741 0.104 Uiso 1 1 calc GR . . . .
H28C H 0.268435 0.494229 -0.133932 0.104 Uiso 1 1 calc GR . . . .
C29 C 0.1784(11) 0.6153(13) 0.3677(11) 0.048(3) Uani 1 1 d . . . . .
C30 C 0.300(2) 0.1953(18) 0.1109(16) 0.087(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.346(8) . ?
Dy1 O1W 2.415(9) . ?
Dy1 O3 2.306(9) . ?
Dy1 O2 2.321(7) . ?
Dy1 N7 2.594(10) . ?
Dy1 N8 2.500(10) . ?
Dy1 N9 2.461(10) . ?
Dy1 N10 2.450(14) . ?
Fe1 N1 1.977(9) . ?
Fe1 N2 1.905(10) . ?
Fe1 N3 1.965(10) . ?
Fe1 N4 1.908(10) . ?
Fe1 N5 1.972(11) . ?
Fe1 N6 1.941(9) . ?
S1 C29 1.628(14) . ?
S2 C30 1.66(2) . ?
O1 N2 1.382(12) . ?
O1W H1WA 0.8559 . ?
O1W H1WB 0.8438 . ?
O3 N4 1.373(13) . ?
O2 N6 1.337(12) . ?
O4 H4 0.8200 . ?
O4 N8 1.367(12) . ?
N1 C1 1.318(17) . ?
N1 C5 1.355(16) . ?
N2 C6 1.281(14) . ?
N3 C8 1.352(17) . ?
N3 C12 1.347(17) . ?
N4 C13 1.292(16) . ?
N5 C15 1.349(18) . ?
N5 C19 1.38(2) . ?
N6 C20 1.298(16) . ?
N7 C22 1.346(17) . ?
N7 C26 1.330(17) . ?
N8 C27 1.252(16) . ?
N9 C29 1.148(16) . ?
N10 C30 1.10(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.38(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.38(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.36(2) . ?
C4 H4A 0.9300 . ?
C4 C5 1.369(16) . ?
C5 C6 1.456(17) . ?
C6 C7 1.496(16) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.38(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.35(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.41(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(19) . ?
C12 C13 1.480(19) . ?
C13 C14 1.507(18) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.38(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.44(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.37(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.41(2) . ?
C19 C20 1.44(2) . ?
C20 C21 1.48(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.35(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.40(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.35(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(19) . ?
C26 C27 1.464(18) . ?
C27 C28 1.535(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1W 119.0(3) . . ?
O1 Dy1 N7 131.1(3) . . ?
O1 Dy1 N8 71.4(3) . . ?
O1 Dy1 N9 149.2(3) . . ?
O1 Dy1 N10 79.0(4) . . ?
O1W Dy1 N7 90.4(3) . . ?
O1W Dy1 N8 139.7(3) . . ?
O1W Dy1 N9 75.3(4) . . ?
O1W Dy1 N10 69.9(4) . . ?
O3 Dy1 O1 80.3(3) . . ?
O3 Dy1 O1W 144.5(3) . . ?
O3 Dy1 O2 86.0(3) . . ?
O3 Dy1 N7 98.0(3) . . ?
O3 Dy1 N8 72.5(3) . . ?
O3 Dy1 N9 75.0(4) . . ?
O3 Dy1 N10 145.6(4) . . ?
O2 Dy1 O1 80.0(3) . . ?
O2 Dy1 O1W 70.2(3) . . ?
O2 Dy1 N7 148.9(3) . . ?
O2 Dy1 N8 146.5(3) . . ?
O2 Dy1 N9 80.2(3) . . ?
O2 Dy1 N10 116.8(4) . . ?
N8 Dy1 N7 61.9(3) . . ?
N9 Dy1 N7 71.3(4) . . ?
N9 Dy1 N8 116.8(4) . . ?
N10 Dy1 N7 76.0(4) . . ?
N10 Dy1 N8 75.0(5) . . ?
N10 Dy1 N9 131.4(4) . . ?
N2 Fe1 N1 80.4(4) . . ?
N2 Fe1 N3 94.8(4) . . ?
N2 Fe1 N4 91.5(4) . . ?
N2 Fe1 N5 170.6(5) . . ?
N2 Fe1 N6 91.0(4) . . ?
N3 Fe1 N1 93.9(4) . . ?
N3 Fe1 N5 94.0(5) . . ?
N4 Fe1 N1 170.0(4) . . ?
N4 Fe1 N3 81.1(4) . . ?
N4 Fe1 N5 93.4(5) . . ?
N4 Fe1 N6 92.7(4) . . ?
N5 Fe1 N1 95.5(5) . . ?
N6 Fe1 N1 93.1(4) . . ?
N6 Fe1 N3 171.6(4) . . ?
N6 Fe1 N5 80.7(5) . . ?
N2 O1 Dy1 115.5(6) . . ?
Dy1 O1W H1WA 113.1 . . ?
Dy1 O1W H1WB 107.2 . . ?
H1WA O1W H1WB 108.8 . . ?
N4 O3 Dy1 117.8(6) . . ?
N6 O2 Dy1 110.9(6) . . ?
N8 O4 H4 109.5 . . ?
C1 N1 Fe1 128.7(10) . . ?
C1 N1 C5 118.6(11) . . ?
C5 N1 Fe1 112.7(8) . . ?
O1 N2 Fe1 122.2(7) . . ?
C6 N2 Fe1 119.7(8) . . ?
C6 N2 O1 117.7(9) . . ?
C8 N3 Fe1 129.3(10) . . ?
C12 N3 Fe1 113.8(8) . . ?
C12 N3 C8 116.8(12) . . ?
O3 N4 Fe1 121.5(7) . . ?
C13 N4 Fe1 118.4(8) . . ?
C13 N4 O3 120.2(10) . . ?
C15 N5 Fe1 127.8(12) . . ?
C15 N5 C19 119.6(13) . . ?
C19 N5 Fe1 112.6(9) . . ?
O2 N6 Fe1 121.9(6) . . ?
C20 N6 Fe1 118.8(9) . . ?
C20 N6 O2 119.3(10) . . ?
C22 N7 Dy1 120.7(10) . . ?
C26 N7 Dy1 118.0(7) . . ?
C26 N7 C22 121.1(12) . . ?
O4 N8 Dy1 119.3(7) . . ?
C27 N8 Dy1 124.4(8) . . ?
C27 N8 O4 114.7(10) . . ?
C29 N9 Dy1 166.5(11) . . ?
C30 N10 Dy1 161.9(17) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.7(14) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.9(13) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 117.9(12) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4A 118.9 . . ?
C3 C4 C5 122.2(14) . . ?
C5 C4 H4A 118.9 . . ?
N1 C5 C4 119.7(12) . . ?
N1 C5 C6 114.6(10) . . ?
C4 C5 C6 125.5(12) . . ?
N2 C6 C5 112.3(10) . . ?
N2 C6 C7 124.1(11) . . ?
C5 C6 C7 123.6(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 118.3 . . ?
N3 C8 C9 123.5(16) . . ?
C9 C8 H8 118.3 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(16) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(16) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 117.9(17) . . ?
C12 C11 H11 121.0 . . ?
N3 C12 C11 123.2(14) . . ?
N3 C12 C13 113.4(11) . . ?
C11 C12 C13 123.3(14) . . ?
N4 C13 C12 112.8(11) . . ?
N4 C13 C14 125.1(12) . . ?
C12 C13 C14 121.9(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15 118.0 . . ?
N5 C15 C16 124(2) . . ?
C16 C15 H15 118.0 . . ?
C15 C16 H16 122.3 . . ?
C15 C16 C17 115.5(18) . . ?
C17 C16 H16 122.3 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(16) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 119(2) . . ?
C19 C18 H18 120.6 . . ?
N5 C19 C18 120.3(16) . . ?
N5 C19 C20 115.7(11) . . ?
C18 C19 C20 123.9(16) . . ?
N6 C20 C19 112.2(12) . . ?
N6 C20 C21 123.8(13) . . ?
C19 C20 C21 123.9(13) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 H22 119.4 . . ?
N7 C22 C23 121.2(17) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(16) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.4(15) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(16) . . ?
C26 C25 H25 119.4 . . ?
N7 C26 C25 118.8(13) . . ?
N7 C26 C27 117.0(10) . . ?
C25 C26 C27 124.2(13) . . ?
N8 C27 C26 116.0(11) . . ?
N8 C27 C28 122.1(12) . . ?
C26 C27 C28 121.9(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 S1 177.0(14) . . ?
N10 C30 S2 174(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 N2 Fe1 -50.7(9) . . . . ?
Dy1 O1 N2 C6 122.6(8) . . . . ?
Dy1 O3 N4 Fe1 -49.6(10) . . . . ?
Dy1 O3 N4 C13 129.5(10) . . . . ?
Dy1 O2 N6 Fe1 -63.0(8) . . . . ?
Dy1 O2 N6 C20 116.8(10) . . . . ?
Dy1 N7 C22 C23 175.1(15) . . . . ?
Dy1 N7 C26 C25 -171.2(12) . . . . ?
Dy1 N7 C26 C27 9.0(15) . . . . ?
Dy1 N8 C27 C26 -17.1(17) . . . . ?
Dy1 N8 C27 C28 160.8(11) . . . . ?
Fe1 N1 C1 C2 -178.4(12) . . . . ?
Fe1 N1 C5 C4 179.0(9) . . . . ?
Fe1 N1 C5 C6 -5.2(12) . . . . ?
Fe1 N2 C6 C5 3.6(13) . . . . ?
Fe1 N2 C6 C7 -178.6(10) . . . . ?
Fe1 N3 C8 C9 -177.2(15) . . . . ?
Fe1 N3 C12 C11 178.6(13) . . . . ?
Fe1 N3 C12 C13 -4.8(16) . . . . ?
Fe1 N4 C13 C12 5.5(16) . . . . ?
Fe1 N4 C13 C14 -179.8(12) . . . . ?
Fe1 N5 C15 C16 178.7(12) . . . . ?
Fe1 N5 C19 C18 -178.8(11) . . . . ?
Fe1 N5 C19 C20 -0.9(14) . . . . ?
Fe1 N6 C20 C19 3.1(14) . . . . ?
Fe1 N6 C20 C21 -178.6(10) . . . . ?
O1 N2 C6 C5 -169.8(9) . . . . ?
O1 N2 C6 C7 7.9(17) . . . . ?
O3 N4 C13 C12 -173.5(11) . . . . ?
O3 N4 C13 C14 1(2) . . . . ?
O2 N6 C20 C19 -176.8(9) . . . . ?
O2 N6 C20 C21 1.5(18) . . . . ?
O4 N8 C27 C26 178.0(11) . . . . ?
O4 N8 C27 C28 -4(2) . . . . ?
N1 C1 C2 C3 -1(3) . . . . ?
N1 C5 C6 N2 1.3(14) . . . . ?
N1 C5 C6 C7 -176.5(11) . . . . ?
N3 C8 C9 C10 0(3) . . . . ?
N3 C12 C13 N4 -0.3(18) . . . . ?
N3 C12 C13 C14 -175.1(14) . . . . ?
N5 C15 C16 C17 1(2) . . . . ?
N5 C19 C20 N6 -1.3(16) . . . . ?
N5 C19 C20 C21 -179.6(12) . . . . ?
N7 C22 C23 C24 -4(3) . . . . ?
N7 C26 C27 N8 4.3(19) . . . . ?
N7 C26 C27 C28 -173.6(14) . . . . ?
C1 N1 C5 C4 -0.3(18) . . . . ?
C1 N1 C5 C6 175.5(12) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 N1 -0.4(19) . . . . ?
C3 C4 C5 C6 -175.7(12) . . . . ?
C4 C5 C6 N2 176.8(11) . . . . ?
C4 C5 C6 C7 -1.0(19) . . . . ?
C5 N1 C1 C2 1(2) . . . . ?
C8 N3 C12 C11 2(2) . . . . ?
C8 N3 C12 C13 178.6(13) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C9 C10 C11 C12 0(3) . . . . ?
C10 C11 C12 N3 -1(3) . . . . ?
C10 C11 C12 C13 -177.6(17) . . . . ?
C11 C12 C13 N4 176.4(15) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C12 N3 C8 C9 -1(3) . . . . ?
C15 N5 C19 C18 0(2) . . . . ?
C15 N5 C19 C20 177.9(12) . . . . ?
C15 C16 C17 C18 -2(3) . . . . ?
C16 C17 C18 C19 2(3) . . . . ?
C17 C18 C19 N5 -1(2) . . . . ?
C17 C18 C19 C20 -178.7(15) . . . . ?
C18 C19 C20 N6 176.5(13) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C19 N5 C15 C16 0(2) . . . . ?
C22 N7 C26 C25 4(2) . . . . ?
C22 N7 C26 C27 -175.8(13) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C23 C24 C25 C26 1(3) . . . . ?
C24 C25 C26 N7 -4(3) . . . . ?
C24 C25 C26 C27 175.3(18) . . . . ?
C25 C26 C27 N8 -175.4(15) . . . . ?
C25 C26 C27 C28 7(2) . . . . ?
C26 N7 C22 C23 0(3) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.854
-1 1 0 2.073
0 1 0 1.742
0 -3 1 4.685
-1 -1 1 2.420
0 -1 1 1.845
-1 0 1 1.877
0 0 1 1.804
4 0 1 8.452
-1 -3 2 5.169
3 -2 2 7.125
2 1 2 7.270
2 2 2 8.504
2 -3 3 7.114
-4 -2 3 7.673
1 -2 3 5.729
3 -2 3 8.428
4 -2 3 10.038
-4 -1 3 7.044
0 -1 3 4.871
-1 0 3 4.824
-4 1 3 7.035
0 1 3 6.413
0 2 3 7.684
-1 -5 4 8.510
2 -1 4 8.884
-2 0 4 6.374
-5 1 4 8.886
-2 1 4 7.136
-2 2 4 8.209

_platon_squeeze_details          
;
TITL a_a.res in P-1
CELL   12.6170   13.3140   13.7430    111.14    112.42     98.80
SPGR P-1
# Solvent Accessible Volume =       263
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.361 0.410 0.230 !       3.57 eA-3
Q102 0.435 0.481 0.408 !       3.47 eA-3
Q103 0.860 0.625 0.109 !       3.22 eA-3
Q104 0.423 0.387 0.394 !       3.20 eA-3
Q105 0.362 0.586 0.250 !       3.19 eA-3
Q106 0.202 0.068 0.064 !       3.13 eA-3
Q107 0.315 0.060 0.041 !       2.99 eA-3
Q108 0.843 0.535 0.090 !       2.95 eA-3
Q109 0.063 0.235 0.081 !       2.41 eA-3
Q110 0.908 0.514 0.258 !       2.16 eA-3
Q111 0.373 0.296 0.231 !       1.98 eA-3
Q112 0.126 0.181 0.062 !       1.77 eA-3
Q113 0.074 0.255 0.155 !       1.55 eA-3
Q114 0.840 0.460 0.077 !       1.54 eA-3
Q115 0.706 0.622 0.486 !       1.52 eA-3
Q116 0.367 0.679 0.283 !       1.45 eA-3
Q117 0.331 0.218 0.402 !       1.41 eA-3
Q118 0.123 0.065 0.032 !       1.40 eA-3
Q119 0.668 0.739 0.325 !       1.33 eA-3
Q120 0.653 0.660 0.384 !       1.20 eA-3
Q121 0.735 0.943 0.050 !       1.15 eA-3
Q122 0.463 0.767 0.018 !       1.11 eA-3
Q123 0.092 0.754 0.406 !       1.09 eA-3
Q124 0.285 0.196 0.500 !       1.07 eA-3
Q125 0.361 0.486 0.254 !       1.05 eA-3
Q126 0.878 0.615 0.201 !       1.02 eA-3
Q127 0.858 0.418 0.204 !       1.01 eA-3
Q128 0.490 0.407 0.187 !       1.00 eA-3
Q129 0.956 0.479 0.316 !       0.99 eA-3
Q130 0.407 0.952 0.104 !       0.99 eA-3
Q131 0.565 0.389 0.015 !       0.99 eA-3
Q132 0.657 0.843 0.419 !       0.99 eA-3
Q133 0.358 0.111 0.016 !       0.98 eA-3
Q134 0.457 0.481 0.230 !       0.96 eA-3
Q135 0.920 0.905 0.015 !       0.96 eA-3
Q136 0.089 0.582 0.376 !       0.96 eA-3
Q137 0.625 0.287 0.089 !       0.95 eA-3
Q138 0.632 0.322 0.064 !       0.94 eA-3
Q139 0.589 0.772 0.442 !       0.94 eA-3
Q140 0.717 0.184 0.329 !       0.93 eA-3
Q141 0.093 0.275 0.034 !       0.92 eA-3
Q142 0.405 0.516 0.222 !       0.92 eA-3
Q143 0.357 0.466 0.138 !       0.92 eA-3
Q144 0.603 0.109 0.009 !       0.92 eA-3
Q145 0.896 0.208 0.010 !       0.92 eA-3
Q146 0.632 0.200 0.016 !       0.91 eA-3
Q147 0.863 0.720 0.229 !       0.91 eA-3
Q148 0.958 0.619 0.321 !       0.90 eA-3
Q149 0.380 0.779 0.095 !       0.90 eA-3
Q150 0.951 0.112 0.078 !       0.90 eA-3
Q151 0.340 0.417 0.142 !       0.89 eA-3
Q152 0.677 0.263 0.235 !       0.89 eA-3
Q153 0.439 0.661 0.411 !       0.89 eA-3
Q154 0.092 0.958 0.347 !       0.89 eA-3
Q155 0.346 0.498 0.343 !       0.89 eA-3
Q156 0.079 0.571 0.285 !       0.89 eA-3
C157 0.028 0.921 0.082 !       0.88 eA-3
Q158 0.433 0.634 0.067 !       0.88 eA-3
Q159 0.744 0.735 0.486 !       0.88 eA-3
Q160 0.098 0.577 0.435 !       0.88 eA-3
Q161 0.810 0.440 0.313 !       0.88 eA-3
Q162 0.466 0.563 0.231 !       0.88 eA-3
Q163 0.487 0.858 0.046 !       0.87 eA-3
Q164 0.620 0.899 0.456 !       0.87 eA-3
Q165 0.263 0.471 0.459 !       0.87 eA-3
Q166 0.517 0.222 0.092 !       0.87 eA-3
Q167 0.063 0.855 0.085 !       0.85 eA-3
Q168 0.974 0.471 0.029 !       0.85 eA-3
Q169 0.689 0.541 0.469 !       0.84 eA-3
Q170 0.120 0.458 0.041 !       0.84 eA-3
Q171 0.999 0.758 0.080 !       0.83 eA-3
Q172 0.625 0.009 0.005 !       0.82 eA-3
Q173 0.061 0.787 0.045 !       0.82 eA-3
Q174 0.056 0.468 0.038 !       0.82 eA-3
Q175 0.229 0.911 0.311 !       0.82 eA-3
Q176 0.403 1.002 0.468 !       0.82 eA-3
Q177 0.654 0.166 0.014 !       0.82 eA-3
Q178 0.706 0.410 0.237 !       0.82 eA-3
Q179 0.065 0.686 0.317 !       0.81 eA-3
Q180 0.269 0.034 0.154 !       0.81 eA-3
Q181 1.005 0.562 0.330 !       0.81 eA-3
Q182 0.687 0.019 0.214 !       0.81 eA-3
Q183 0.439 0.065 0.060 !       0.81 eA-3
Q184 0.064 0.191 0.141 !       0.81 eA-3
Q185 0.883 0.900 0.082 !       0.81 eA-3
Q186 0.011 0.592 0.291 !       0.81 eA-3
Q187 0.588 0.956 0.329 !       0.80 eA-3
Q188 0.702 0.420 0.468 !       0.80 eA-3
Q189 0.704 0.423 0.107 !       0.80 eA-3
Q190 0.904 0.048 0.033 !       0.80 eA-3
Q191 0.719 0.342 0.123 !       0.80 eA-3
Q192 0.266 0.530 0.231 !       0.79 eA-3
Q193 0.017 0.857 0.077 !       0.79 eA-3
Q194 0.314 0.958 0.249 !       0.79 eA-3
Q195 0.495 0.124 0.074 !       0.79 eA-3
C196 0.751 0.237 0.110 !       0.79 eA-3
Q197 0.142 0.683 0.376 !       0.79 eA-3
C198 0.685 0.168 0.250 !       0.79 eA-3
Q199 0.094 0.416 0.414 !       0.78 eA-3
;
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 0.000 77 2 ' '
2 0.500 1.000 1.000 185 12 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_sq
_database_code_depnum_ccdc_archive 'CCDC 1837944'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_audit_creation_date             2018-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H29 Dy Fe N10 O4 S2)'
_chemical_formula_sum            'C60 H58 Dy2 Fe2 N20 O8 S4'
_chemical_formula_weight         1752.20
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4632(12)
_cell_length_b                   15.3659(13)
_cell_length_c                   15.8216(13)
_cell_angle_alpha                89.095(3)
_cell_angle_beta                 83.157(3)
_cell_angle_gamma                85.417(3)
_cell_volume                     3479.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.552
_cell_measurement_theta_min      2.487
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    2.718
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1093 before and 0.0721 after correction. The Ratio of minimum to maximum transmission is 0.8649. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62874
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.553
_diffrn_reflns_theta_min         2.374
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10136
_reflns_number_total             14276
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         4.343
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         14276
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.192
_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)+88.8541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C56, N17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N9, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C45(H45), C46(H46), C47(H47),
 C48(H48), C31(H31), C32(H32), C33(H33), C34(H34), C52(H52), C53(H53), C54(H54),
  C55(H55), C8(H8A), C9(H9), C10(H10), C11(H11), C1(H1), C2(H2), C3(H3),
 C4(H4A), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
 C25(H25)
3.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C37(H37A,H37B,H37C), C58(H58A,H58B,
 H58C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C28(H28A,
 H28B,H28C)
3.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy2 Dy 0.13461(3) 0.96778(3) 0.53821(3) 0.02528(13) Uani 1 1 d . . . . .
Fe2 Fe 0.07804(10) 0.77965(10) 0.40342(9) 0.0237(3) Uani 1 1 d . . . . .
S3 S 0.3237(2) 1.1233(2) 0.30904(19) 0.0345(7) Uani 1 1 d . . . . .
S4 S 0.1181(2) 1.1086(2) 0.8363(2) 0.0425(8) Uani 1 1 d . . . . .
O7 O 0.0709(5) 0.8356(5) 0.5786(4) 0.0231(15) Uani 1 1 d . . . . .
O6 O 0.0207(5) 0.9597(5) 0.4344(4) 0.0237(15) Uani 1 1 d . . . . .
O5 O 0.2266(5) 0.8850(5) 0.4350(5) 0.0256(16) Uani 1 1 d . . . . .
O8 O 0.2195(6) 0.7761(5) 0.6389(5) 0.0348(19) Uani 1 1 d . . . . .
H8 H 0.167881 0.769987 0.621252 0.052 Uiso 1 1 calc GR . . . .
N13 N -0.0488(6) 0.7443(6) 0.3992(6) 0.028(2) Uani 1 1 d . . . . .
N14 N 0.0263(6) 0.7948(6) 0.5216(5) 0.0263(19) Uani 1 1 d . . . . .
N15 N 0.1145(6) 0.7739(6) 0.2796(5) 0.0249(19) Uani 1 1 d . . . . .
N16 N 0.0523(6) 0.8996(6) 0.3735(5) 0.0239(19) Uani 1 1 d . . . . .
N11 N 0.1313(6) 0.6594(6) 0.4225(5) 0.0260(19) Uani 1 1 d . . . . .
N12 N 0.2014(6) 0.8044(6) 0.4256(5) 0.0262(19) Uani 1 1 d . . . . .
N17 N 0.3077(6) 1.0112(6) 0.5655(5) 0.0212(17) Uani 1 1 d . U . . .
N18 N 0.2484(6) 0.8574(6) 0.6149(5) 0.029(2) Uani 1 1 d . . . . .
N19 N 0.1849(6) 1.0733(6) 0.4344(6) 0.028(2) Uani 1 1 d . . . . .
N20 N 0.1346(6) 1.0309(7) 0.6765(6) 0.033(2) Uani 1 1 d . . . . .
C38 C -0.0901(8) 0.7284(7) 0.3297(7) 0.031(2) Uani 1 1 d . . . . .
H38 H -0.056122 0.736034 0.275232 0.037 Uiso 1 1 calc R . . . .
C39 C -0.1814(8) 0.7010(8) 0.3339(9) 0.039(3) Uani 1 1 d . . . . .
H39 H -0.208741 0.690768 0.283659 0.047 Uiso 1 1 calc R . . . .
C40 C -0.2292(8) 0.6896(8) 0.4129(8) 0.036(3) Uani 1 1 d . . . . .
H40 H -0.290805 0.671173 0.418315 0.043 Uiso 1 1 calc R . . . .
C41 C -0.1862(8) 0.7056(7) 0.4863(7) 0.031(2) Uani 1 1 d . . . . .
H41 H -0.218609 0.697602 0.541335 0.038 Uiso 1 1 calc R . . . .
C42 C -0.0969(7) 0.7330(7) 0.4774(7) 0.026(2) Uani 1 1 d . . . . .
C43 C -0.0488(7) 0.7597(7) 0.5468(7) 0.026(2) Uani 1 1 d . . . . .
C44 C -0.0838(7) 0.7477(8) 0.6392(7) 0.033(3) Uani 1 1 d . . . . .
H44A H -0.078908 0.685362 0.653792 0.050 Uiso 1 1 calc GR . . . .
H44B H -0.149237 0.770795 0.649838 0.050 Uiso 1 1 calc GR . . . .
H44C H -0.046085 0.778982 0.674330 0.050 Uiso 1 1 calc GR . . . .
C45 C 0.1448(7) 0.7027(8) 0.2324(8) 0.031(3) Uani 1 1 d . . . . .
H45 H 0.150426 0.647138 0.259392 0.037 Uiso 1 1 calc R . . . .
C46 C 0.1682(7) 0.7094(8) 0.1443(7) 0.032(3) Uani 1 1 d . . . . .
H46 H 0.190060 0.658686 0.111984 0.038 Uiso 1 1 calc R . . . .
C47 C 0.1595(7) 0.7898(8) 0.1042(7) 0.031(3) Uani 1 1 d . . . . .
H47 H 0.174255 0.794868 0.044230 0.037 Uiso 1 1 calc R . . . .
C48 C 0.1288(7) 0.8629(8) 0.1533(7) 0.031(2) Uani 1 1 d . . . . .
H48 H 0.121944 0.918808 0.127363 0.037 Uiso 1 1 calc R . . . .
C49 C 0.1087(7) 0.8535(7) 0.2388(6) 0.026(2) Uani 1 1 d . . . . .
C50 C 0.0763(6) 0.9258(7) 0.2967(6) 0.024(2) Uani 1 1 d . . . . .
C51 C 0.0709(8) 1.0178(7) 0.2666(7) 0.029(2) Uani 1 1 d . . . . .
H51A H 0.037249 1.055194 0.311580 0.043 Uiso 1 1 calc GR . . . .
H51B H 0.037815 1.022547 0.215955 0.043 Uiso 1 1 calc GR . . . .
H51C H 0.134211 1.036374 0.252269 0.043 Uiso 1 1 calc GR . . . .
C31 C 0.0881(8) 0.5851(8) 0.4265(7) 0.035(3) Uani 1 1 d . . . . .
H31 H 0.022629 0.588408 0.423837 0.042 Uiso 1 1 calc R . . . .
C32 C 0.1346(8) 0.5044(8) 0.4344(8) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.101785 0.453070 0.438016 0.045 Uiso 1 1 calc R . . . .
C33 C 0.2323(9) 0.4993(8) 0.4369(8) 0.040(3) Uani 1 1 d . . . . .
H33 H 0.267012 0.444344 0.439450 0.048 Uiso 1 1 calc R . . . .
C34 C 0.2756(8) 0.5755(8) 0.4356(7) 0.033(3) Uani 1 1 d . . . . .
H34 H 0.340857 0.573685 0.438847 0.040 Uiso 1 1 calc R . . . .
C35 C 0.2247(7) 0.6548(7) 0.4297(7) 0.030(2) Uani 1 1 d . . . . .
C36 C 0.2628(7) 0.7387(7) 0.4316(6) 0.026(2) Uani 1 1 d . . . . .
C37 C 0.3629(8) 0.7457(9) 0.4462(8) 0.040(3) Uani 1 1 d . . . . .
H37A H 0.404385 0.717411 0.399288 0.061 Uiso 1 1 calc GR . . . .
H37B H 0.374490 0.716782 0.499980 0.061 Uiso 1 1 calc GR . . . .
H37C H 0.375136 0.807356 0.448654 0.061 Uiso 1 1 calc GR . . . .
C52 C 0.3343(8) 1.0919(7) 0.5514(7) 0.027(2) Uani 1 1 d . . . . .
H52 H 0.291963 1.134239 0.529171 0.032 Uiso 1 1 calc R . . . .
C53 C 0.4210(8) 1.1173(8) 0.5678(7) 0.033(3) Uani 1 1 d . . . . .
H53 H 0.436688 1.175690 0.557329 0.040 Uiso 1 1 calc R . . . .
C54 C 0.4832(8) 1.0568(8) 0.5992(7) 0.032(3) Uani 1 1 d . . . . .
H54 H 0.542890 1.072495 0.610022 0.039 Uiso 1 1 calc R . . . .
C55 C 0.4578(8) 0.9727(8) 0.6149(6) 0.031(3) Uani 1 1 d . . . . .
H55 H 0.499204 0.928751 0.636120 0.037 Uiso 1 1 calc R . . . .
C56 C 0.3676(8) 0.9553(8) 0.5979(6) 0.030(2) Uani 1 1 d . U . . .
C57 C 0.3353(7) 0.8653(8) 0.6238(7) 0.029(2) Uani 1 1 d . . . . .
C58 C 0.4010(8) 0.7955(8) 0.6556(8) 0.034(3) Uani 1 1 d . . . . .
H58A H 0.418912 0.813198 0.710229 0.051 Uiso 1 1 calc GR . . . .
H58B H 0.456908 0.786720 0.614193 0.051 Uiso 1 1 calc GR . . . .
H58C H 0.370170 0.740935 0.663152 0.051 Uiso 1 1 calc GR . . . .
C59 C 0.2431(8) 1.0929(7) 0.3813(7) 0.028(2) Uani 1 1 d . . . . .
C60 C 0.1298(7) 1.0634(8) 0.7422(7) 0.033(3) Uani 1 1 d . . . . .
Dy1 Dy 0.37794(3) 0.51009(3) 0.94016(3) 0.02615(14) Uani 1 1 d . . . . .
Fe1 Fe 0.44731(10) 0.74363(10) 0.96894(9) 0.0214(3) Uani 1 1 d . . . . .
S1 S 0.1552(2) 0.4667(2) 1.2124(2) 0.0447(8) Uani 1 1 d . . . . .
S2 S 0.4021(2) 0.2411(2) 0.7432(2) 0.0398(7) Uani 1 1 d . . . . .
O1 O 0.4647(5) 0.6028(5) 0.8482(5) 0.0253(16) Uani 1 1 d . . . . .
O3 O 0.2910(5) 0.6393(5) 0.9678(4) 0.0260(16) Uani 1 1 d . . . . .
O2 O 0.4780(5) 0.5703(5) 1.0350(5) 0.0254(16) Uani 1 1 d . . . . .
O4 O 0.3495(7) 0.6012(7) 0.7388(6) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.406603 0.597429 0.744945 0.073 Uiso 1 1 calc GR . . . .
N1 N 0.5781(6) 0.7717(6) 0.9660(5) 0.0235(18) Uani 1 1 d . . . . .
N2 N 0.5053(6) 0.6684(6) 0.8801(5) 0.0238(18) Uani 1 1 d . . . . .
N3 N 0.4184(6) 0.8420(6) 0.8920(5) 0.0245(19) Uani 1 1 d . . . . .
N4 N 0.3256(6) 0.7150(6) 0.9439(5) 0.0228(18) Uani 1 1 d . . . . .
N5 N 0.3971(5) 0.8148(6) 1.0702(5) 0.0206(17) Uani 1 1 d . . . . .
N6 N 0.4500(6) 0.6561(6) 1.0526(5) 0.0245(19) Uani 1 1 d . . . . .
N7 N 0.2072(6) 0.4598(6) 0.9191(6) 0.031(2) Uani 1 1 d . . . . .
N8 N 0.3014(7) 0.5528(6) 0.8026(6) 0.033(2) Uani 1 1 d . . . . .
N9 N 0.3003(6) 0.4784(6) 1.0798(5) 0.029(2) Uani 1 1 d . U . . .
N10 N 0.3832(7) 0.3796(7) 0.8570(7) 0.040(3) Uani 1 1 d . . . . .
C8 C 0.6148(8) 0.8193(7) 1.0238(7) 0.029(2) Uani 1 1 d . . . . .
H8A H 0.576794 0.837479 1.074538 0.035 Uiso 1 1 calc R . . . .
C9 C 0.7068(8) 0.8420(8) 1.0104(7) 0.036(3) Uani 1 1 d . . . . .
H9 H 0.731764 0.874278 1.051876 0.043 Uiso 1 1 calc R . . . .
C10 C 0.7614(8) 0.8165(8) 0.9353(7) 0.034(3) Uani 1 1 d . . . . .
H10 H 0.823821 0.832554 0.924106 0.040 Uiso 1 1 calc R . . . .
C11 C 0.7238(8) 0.7671(7) 0.8764(7) 0.031(2) Uani 1 1 d . . . . .
H11 H 0.760537 0.748811 0.825069 0.037 Uiso 1 1 calc R . . . .
C12 C 0.6320(7) 0.7450(7) 0.8937(6) 0.024(2) Uani 1 1 d . . . . .
C13 C 0.5880(7) 0.6876(7) 0.8424(6) 0.024(2) Uani 1 1 d . . . . .
C14 C 0.6276(7) 0.6496(8) 0.7584(7) 0.031(2) Uani 1 1 d . . . . .
H14A H 0.619895 0.586748 0.759061 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.694126 0.659145 0.747712 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.594682 0.677776 0.713383 0.047 Uiso 1 1 calc GR . . . .
C1 C 0.4698(8) 0.9087(7) 0.8674(6) 0.029(2) Uani 1 1 d . . . . .
H1 H 0.533059 0.905244 0.878678 0.035 Uiso 1 1 calc R . . . .
C2 C 0.4349(7) 0.9834(7) 0.8257(7) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.473757 1.029043 0.808682 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3424(8) 0.9889(7) 0.8100(7) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.316161 1.039728 0.784085 0.034 Uiso 1 1 calc R . . . .
C4 C 0.2888(7) 0.9200(7) 0.8322(7) 0.029(2) Uani 1 1 d . . . . .
H4A H 0.225893 0.922299 0.820054 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3274(8) 0.8472(7) 0.8725(7) 0.026(2) Uani 1 1 d . . . . .
C6 C 0.2792(7) 0.7685(7) 0.8981(6) 0.022(2) Uani 1 1 d . . . . .
C7 C 0.1892(6) 0.7561(6) 0.8680(7) 0.023(2) Uani 1 1 d . . . . .
H7A H 0.196888 0.755082 0.805620 0.034 Uiso 1 1 calc GR . . . .
H7B H 0.143745 0.804185 0.888065 0.034 Uiso 1 1 calc GR . . . .
H7C H 0.166900 0.700629 0.890144 0.034 Uiso 1 1 calc GR . . . .
C15 C 0.3733(7) 0.9022(7) 1.0752(7) 0.025(2) Uani 1 1 d . . . . .
H15 H 0.380789 0.936517 1.024675 0.031 Uiso 1 1 calc R . . . .
C16 C 0.3385(7) 0.9430(8) 1.1509(7) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.321445 1.004033 1.151856 0.034 Uiso 1 1 calc R . . . .
C17 C 0.3288(7) 0.8940(8) 1.2258(7) 0.030(2) Uani 1 1 d . . . . .
H17 H 0.306916 0.920815 1.278915 0.036 Uiso 1 1 calc R . . . .
C18 C 0.3522(7) 0.8040(7) 1.2204(7) 0.029(2) Uani 1 1 d . . . . .
H18 H 0.345217 0.768989 1.270408 0.034 Uiso 1 1 calc R . . . .
C19 C 0.3855(7) 0.7650(7) 1.1430(6) 0.028(3) Uani 1 1 d . . . . .
C20 C 0.4128(7) 0.6720(7) 1.1341(7) 0.026(2) Uani 1 1 d . . . . .
C21 C 0.4017(8) 0.6095(7) 1.2048(7) 0.028(2) Uani 1 1 d . . . . .
H21A H 0.424089 0.550748 1.184404 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.335609 0.610120 1.227561 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.438089 0.625660 1.249792 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.1622(9) 0.4061(9) 0.9736(9) 0.047(3) Uani 1 1 d . . . . .
H22 H 0.191727 0.385607 1.021494 0.057 Uiso 1 1 calc R . . . .
C23 C 0.0750(11) 0.3785(12) 0.9646(10) 0.069(5) Uani 1 1 d . . . . .
H23 H 0.045512 0.340707 1.005654 0.083 Uiso 1 1 calc R . . . .
C24 C 0.0317(11) 0.4072(13) 0.8946(11) 0.076(6) Uani 1 1 d . . . . .
H24 H -0.027974 0.389652 0.886083 0.091 Uiso 1 1 calc R . . . .
C25 C 0.0784(10) 0.4618(12) 0.8379(10) 0.060(4) Uani 1 1 d . . . . .
H25 H 0.049986 0.484451 0.790186 0.072 Uiso 1 1 calc R . . . .
C26 C 0.1651(8) 0.4836(8) 0.8500(8) 0.035(3) Uani 1 1 d . . . . .
C27 C 0.2182(8) 0.5370(8) 0.7868(8) 0.038(3) Uani 1 1 d . U . . .
C28 C 0.1789(12) 0.5694(10) 0.7062(10) 0.061(4) Uani 1 1 d . U . . .
H28A H 0.126725 0.613263 0.720835 0.092 Uiso 1 1 calc GR . . . .
H28B H 0.156819 0.520226 0.677627 0.092 Uiso 1 1 calc GR . . . .
H28C H 0.227823 0.595459 0.668126 0.092 Uiso 1 1 calc GR . . . .
C29 C 0.2398(8) 0.4749(8) 1.1349(8) 0.032(2) Uani 1 1 d . U . . .
C30 C 0.3901(7) 0.3221(8) 0.8105(7) 0.030(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 O7 2.346(7) . ?
Dy2 O6 2.472(7) . ?
Dy2 O6 2.421(7) 2_576 ?
Dy2 O5 2.310(7) . ?
Dy2 N17 2.726(8) . ?
Dy2 N18 2.650(9) . ?
Dy2 N19 2.382(9) . ?
Dy2 N20 2.407(10) . ?
Fe2 N13 1.963(9) . ?
Fe2 N14 1.940(8) . ?
Fe2 N15 1.969(9) . ?
Fe2 N16 1.915(9) . ?
Fe2 N11 1.977(9) . ?
Fe2 N12 1.927(9) . ?
S3 C59 1.623(11) . ?
S4 C60 1.636(13) . ?
O7 N14 1.356(10) . ?
O6 N16 1.359(11) . ?
O5 N12 1.333(11) . ?
O8 H8 0.8400 . ?
O8 N18 1.382(11) . ?
N13 C38 1.346(14) . ?
N13 C42 1.361(13) . ?
N14 C43 1.271(13) . ?
N15 C45 1.349(14) . ?
N15 C49 1.375(14) . ?
N16 C50 1.289(13) . ?
N11 C31 1.342(14) . ?
N11 C35 1.365(14) . ?
N12 C36 1.300(14) . ?
N17 C52 1.334(13) . ?
N17 C56 1.314(14) . ?
N18 C57 1.296(13) . ?
N19 C59 1.171(14) . ?
N20 C60 1.153(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.412(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.414(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(15) . ?
C42 C43 1.449(15) . ?
C43 C44 1.503(15) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.399(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.357(14) . ?
C49 C50 1.463(15) . ?
C50 C51 1.484(15) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.374(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.414(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(16) . ?
C35 C36 1.444(15) . ?
C36 C37 1.506(15) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.398(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.370(17) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(16) . ?
C55 H55 0.9500 . ?
C55 C56 1.410(15) . ?
C56 C57 1.528(16) . ?
C57 C58 1.497(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Dy1 O1 2.346(7) . ?
Dy1 O3 2.283(7) . ?
Dy1 O2 2.406(7) 2_667 ?
Dy1 O2 2.445(7) . ?
Dy1 N7 2.705(9) . ?
Dy1 N8 2.610(9) . ?
Dy1 N9 2.417(8) . ?
Dy1 N10 2.407(11) . ?
Fe1 N1 1.969(8) . ?
Fe1 N2 1.906(9) . ?
Fe1 N3 1.976(9) . ?
Fe1 N4 1.934(8) . ?
Fe1 N5 1.985(8) . ?
Fe1 N6 1.874(8) . ?
S1 C29 1.637(12) . ?
S2 C30 1.636(12) . ?
O1 N2 1.341(10) . ?
O3 N4 1.335(11) . ?
O2 N6 1.370(11) . ?
O4 H4 0.8400 . ?
O4 N8 1.396(12) . ?
N1 C8 1.360(13) . ?
N1 C12 1.355(13) . ?
N2 C13 1.323(13) . ?
N3 C1 1.340(13) . ?
N3 C5 1.383(13) . ?
N4 C6 1.289(13) . ?
N5 C15 1.362(14) . ?
N5 C19 1.374(12) . ?
N6 C20 1.356(14) . ?
N7 C22 1.333(16) . ?
N7 C26 1.345(15) . ?
N8 C27 1.299(14) . ?
N9 C29 1.163(14) . ?
N10 C30 1.149(15) . ?
C8 H8A 0.9500 . ?
C8 C9 1.393(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(15) . ?
C12 C13 1.442(14) . ?
C13 C14 1.491(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.403(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(15) . ?
C4 H4A 0.9500 . ?
C4 C5 1.390(14) . ?
C5 C6 1.472(14) . ?
C6 C7 1.464(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.382(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(15) . ?
C19 C20 1.456(16) . ?
C20 C21 1.466(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.387(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.39(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.37(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.360(17) . ?
C26 C27 1.468(16) . ?
C27 C28 1.518(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Dy2 O6 88.5(2) . 2_576 ?
O7 Dy2 O6 79.0(2) . . ?
O7 Dy2 N17 125.4(2) . . ?
O7 Dy2 N18 66.3(3) . . ?
O7 Dy2 N19 152.3(3) . . ?
O7 Dy2 N20 99.6(3) . . ?
O6 Dy2 O6 59.3(3) 2_576 . ?
O6 Dy2 N17 133.8(2) 2_576 . ?
O6 Dy2 N17 146.5(2) . . ?
O6 Dy2 N18 137.2(3) . . ?
O6 Dy2 N18 139.0(2) 2_576 . ?
O5 Dy2 O7 84.6(2) . . ?
O5 Dy2 O6 80.9(2) . . ?
O5 Dy2 O6 140.3(2) . 2_576 ?
O5 Dy2 N17 79.5(2) . . ?
O5 Dy2 N18 71.8(3) . . ?
O5 Dy2 N19 76.6(3) . . ?
O5 Dy2 N20 142.8(3) . . ?
N18 Dy2 N17 59.1(3) . . ?
N19 Dy2 O6 93.0(3) . 2_576 ?
N19 Dy2 O6 78.0(3) . . ?
N19 Dy2 N17 71.2(3) . . ?
N19 Dy2 N18 124.5(3) . . ?
N19 Dy2 N20 107.7(3) . . ?
N20 Dy2 O6 77.0(3) . 2_576 ?
N20 Dy2 O6 136.3(3) . . ?
N20 Dy2 N17 67.9(3) . . ?
N20 Dy2 N18 76.2(3) . . ?
N13 Fe2 N15 95.3(4) . . ?
N13 Fe2 N11 93.9(4) . . ?
N14 Fe2 N13 79.4(4) . . ?
N14 Fe2 N15 171.9(4) . . ?
N14 Fe2 N11 93.4(4) . . ?
N15 Fe2 N11 93.1(4) . . ?
N16 Fe2 N13 96.6(4) . . ?
N16 Fe2 N14 94.4(4) . . ?
N16 Fe2 N15 80.1(4) . . ?
N16 Fe2 N11 167.9(3) . . ?
N16 Fe2 N12 89.8(4) . . ?
N12 Fe2 N13 170.5(4) . . ?
N12 Fe2 N14 93.1(4) . . ?
N12 Fe2 N15 92.8(4) . . ?
N12 Fe2 N11 80.6(4) . . ?
N14 O7 Dy2 118.4(5) . . ?
Dy2 O6 Dy2 120.7(3) 2_576 . ?
N16 O6 Dy2 127.6(5) . 2_576 ?
N16 O6 Dy2 110.7(5) . . ?
N12 O5 Dy2 115.4(6) . . ?
N18 O8 H8 109.5 . . ?
C38 N13 Fe2 127.7(8) . . ?
C38 N13 C42 118.7(9) . . ?
C42 N13 Fe2 113.6(7) . . ?
O7 N14 Fe2 122.3(6) . . ?
C43 N14 Fe2 117.9(7) . . ?
C43 N14 O7 119.6(8) . . ?
C45 N15 Fe2 127.8(8) . . ?
C45 N15 C49 118.1(9) . . ?
C49 N15 Fe2 114.1(7) . . ?
O6 N16 Fe2 120.6(6) . . ?
C50 N16 Fe2 119.7(7) . . ?
C50 N16 O6 119.1(9) . . ?
C31 N11 Fe2 128.4(8) . . ?
C31 N11 C35 118.6(10) . . ?
C35 N11 Fe2 113.0(7) . . ?
O5 N12 Fe2 123.5(7) . . ?
C36 N12 Fe2 117.8(7) . . ?
C36 N12 O5 118.7(9) . . ?
C52 N17 Dy2 121.9(7) . . ?
C56 N17 Dy2 121.8(7) . . ?
C56 N17 C52 116.2(9) . . ?
O8 N18 Dy2 118.7(6) . . ?
C57 N18 Dy2 127.4(7) . . ?
C57 N18 O8 113.2(9) . . ?
C59 N19 Dy2 147.0(9) . . ?
C60 N20 Dy2 176.2(9) . . ?
N13 C38 H38 118.4 . . ?
N13 C38 C39 123.1(11) . . ?
C39 C38 H38 118.4 . . ?
C38 C39 H39 121.1 . . ?
C40 C39 C38 117.8(11) . . ?
C40 C39 H39 121.1 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.5(10) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(10) . . ?
C42 C41 H41 120.2 . . ?
N13 C42 C41 121.3(10) . . ?
N13 C42 C43 113.5(9) . . ?
C41 C42 C43 124.9(10) . . ?
N14 C43 C42 113.0(10) . . ?
N14 C43 C44 123.1(10) . . ?
C42 C43 C44 123.9(9) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N15 C45 H45 119.5 . . ?
N15 C45 C46 120.9(11) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.1(11) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.7 . . ?
C46 C47 C48 118.6(10) . . ?
C48 C47 H47 120.7 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.3(11) . . ?
C49 C48 H48 120.3 . . ?
N15 C49 C50 113.0(9) . . ?
C48 C49 N15 122.9(10) . . ?
C48 C49 C50 124.0(10) . . ?
N16 C50 C49 112.6(10) . . ?
N16 C50 C51 125.8(10) . . ?
C49 C50 C51 121.6(9) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N11 C31 H31 118.6 . . ?
N11 C31 C32 122.7(11) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.7(11) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(11) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(11) . . ?
C35 C34 H34 119.9 . . ?
N11 C35 C34 121.2(10) . . ?
N11 C35 C36 114.2(10) . . ?
C34 C35 C36 124.6(10) . . ?
N12 C36 C35 113.6(10) . . ?
N12 C36 C37 125.2(10) . . ?
C35 C36 C37 121.1(10) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N17 C52 H52 118.3 . . ?
N17 C52 C53 123.4(10) . . ?
C53 C52 H52 118.3 . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.1(11) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.1(10) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 121.6 . . ?
C54 C55 C56 116.8(11) . . ?
C56 C55 H55 121.6 . . ?
N17 C56 C55 125.4(11) . . ?
N17 C56 C57 117.5(9) . . ?
C55 C56 C57 117.0(10) . . ?
N18 C57 C56 113.5(10) . . ?
N18 C57 C58 125.4(10) . . ?
C58 C57 C56 121.0(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N19 C59 S3 178.1(10) . . ?
N20 C60 S4 177.5(10) . . ?
O1 Dy1 O2 88.7(2) . 2_667 ?
O1 Dy1 O2 78.0(2) . . ?
O1 Dy1 N7 125.5(3) . . ?
O1 Dy1 N8 66.4(3) . . ?
O1 Dy1 N9 149.9(3) . . ?
O1 Dy1 N10 102.6(3) . . ?
O3 Dy1 O1 80.2(2) . . ?
O3 Dy1 O2 143.1(2) . 2_667 ?
O3 Dy1 O2 82.7(2) . . ?
O3 Dy1 N7 80.5(3) . . ?
O3 Dy1 N8 73.4(3) . . ?
O3 Dy1 N9 80.0(3) . . ?
O3 Dy1 N10 141.4(3) . . ?
O2 Dy1 O2 60.6(3) 2_667 . ?
O2 Dy1 N7 147.6(3) . . ?
O2 Dy1 N7 132.6(3) 2_667 . ?
O2 Dy1 N8 133.2(3) 2_667 . ?
O2 Dy1 N8 139.6(3) . . ?
O2 Dy1 N9 93.9(3) 2_667 . ?
O2 Dy1 N10 75.3(3) 2_667 . ?
N8 Dy1 N7 59.3(3) . . ?
N9 Dy1 O2 77.3(3) . . ?
N9 Dy1 N7 72.7(3) . . ?
N9 Dy1 N8 127.8(3) . . ?
N10 Dy1 O2 135.9(3) . . ?
N10 Dy1 N7 66.4(3) . . ?
N10 Dy1 N8 72.8(3) . . ?
N10 Dy1 N9 107.0(3) . . ?
N1 Fe1 N3 92.2(3) . . ?
N1 Fe1 N5 96.8(3) . . ?
N2 Fe1 N1 79.6(4) . . ?
N2 Fe1 N3 94.7(4) . . ?
N2 Fe1 N4 90.1(4) . . ?
N2 Fe1 N5 173.3(4) . . ?
N3 Fe1 N5 91.1(3) . . ?
N4 Fe1 N1 166.9(3) . . ?
N4 Fe1 N3 80.5(3) . . ?
N4 Fe1 N5 94.2(3) . . ?
N6 Fe1 N1 97.2(3) . . ?
N6 Fe1 N2 93.8(4) . . ?
N6 Fe1 N3 168.3(4) . . ?
N6 Fe1 N4 91.5(3) . . ?
N6 Fe1 N5 81.0(4) . . ?
N2 O1 Dy1 119.9(6) . . ?
N4 O3 Dy1 120.7(6) . . ?
Dy1 O2 Dy1 119.4(3) 2_667 . ?
N6 O2 Dy1 110.7(5) . . ?
N6 O2 Dy1 128.4(5) . 2_667 ?
N8 O4 H4 109.5 . . ?
C8 N1 Fe1 127.1(7) . . ?
C12 N1 Fe1 113.1(7) . . ?
C12 N1 C8 119.6(9) . . ?
O1 N2 Fe1 124.5(6) . . ?
C13 N2 Fe1 117.2(7) . . ?
C13 N2 O1 118.0(8) . . ?
C1 N3 Fe1 128.5(7) . . ?
C1 N3 C5 117.3(9) . . ?
C5 N3 Fe1 113.4(7) . . ?
O3 N4 Fe1 122.2(6) . . ?
C6 N4 Fe1 118.8(7) . . ?
C6 N4 O3 118.9(8) . . ?
C15 N5 Fe1 129.0(7) . . ?
C15 N5 C19 118.8(9) . . ?
C19 N5 Fe1 112.2(7) . . ?
O2 N6 Fe1 123.4(6) . . ?
C20 N6 Fe1 121.2(7) . . ?
C20 N6 O2 114.9(8) . . ?
C22 N7 Dy1 122.2(8) . . ?
C22 N7 C26 116.1(10) . . ?
C26 N7 Dy1 121.6(7) . . ?
O4 N8 Dy1 119.6(6) . . ?
C27 N8 Dy1 126.7(8) . . ?
C27 N8 O4 113.6(9) . . ?
C29 N9 Dy1 158.7(9) . . ?
C30 N10 Dy1 172.9(10) . . ?
N1 C8 H8A 119.2 . . ?
N1 C8 C9 121.6(10) . . ?
C9 C8 H8A 119.2 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(10) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(10) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(11) . . ?
C12 C11 H11 120.3 . . ?
N1 C12 C11 121.2(10) . . ?
N1 C12 C13 113.9(9) . . ?
C11 C12 C13 124.8(10) . . ?
N2 C13 C12 111.6(9) . . ?
N2 C13 C14 121.5(9) . . ?
C12 C13 C14 126.8(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C1 H1 118.4 . . ?
N3 C1 C2 123.2(10) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(9) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(10) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4A 120.2 . . ?
C3 C4 C5 119.6(10) . . ?
C5 C4 H4A 120.2 . . ?
N3 C5 C4 121.8(10) . . ?
N3 C5 C6 112.7(9) . . ?
C4 C5 C6 125.4(10) . . ?
N4 C6 C5 113.4(9) . . ?
N4 C6 C7 126.9(9) . . ?
C7 C6 C5 119.6(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C15 H15 118.8 . . ?
N5 C15 C16 122.5(10) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(11) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.9(10) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(10) . . ?
C19 C18 H18 119.5 . . ?
N5 C19 C18 120.2(11) . . ?
N5 C19 C20 116.5(9) . . ?
C18 C19 C20 123.2(9) . . ?
N6 C20 C19 108.7(8) . . ?
N6 C20 C21 127.9(10) . . ?
C19 C20 C21 123.4(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 H22 118.1 . . ?
N7 C22 C23 123.8(13) . . ?
C23 C22 H22 118.1 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.7(14) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 121.2 . . ?
C25 C24 C23 117.5(13) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(14) . . ?
C26 C25 H25 119.9 . . ?
N7 C26 C25 123.5(12) . . ?
N7 C26 C27 115.9(10) . . ?
C25 C26 C27 120.6(12) . . ?
N8 C27 C26 116.3(10) . . ?
N8 C27 C28 122.1(12) . . ?
C26 C27 C28 121.5(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 S1 178.3(11) . . ?
N10 C30 S2 178.8(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy2 O7 N14 Fe2 45.9(9) . . . . ?
Dy2 O7 N14 C43 -139.1(8) . . . . ?
Dy2 O6 N16 Fe2 -108.3(6) 2_576 . . . ?
Dy2 O6 N16 Fe2 60.1(7) . . . . ?
Dy2 O6 N16 C50 80.7(10) 2_576 . . . ?
Dy2 O6 N16 C50 -110.9(8) . . . . ?
Dy2 O5 N12 Fe2 55.1(8) . . . . ?
Dy2 O5 N12 C36 -124.9(8) . . . . ?
Dy2 N17 C52 C53 177.4(8) . . . . ?
Dy2 N17 C56 C55 -179.2(8) . . . . ?
Dy2 N17 C56 C57 -2.6(12) . . . . ?
Dy2 N18 C57 C56 9.7(14) . . . . ?
Dy2 N18 C57 C58 -170.1(8) . . . . ?
Fe2 N13 C38 C39 178.3(8) . . . . ?
Fe2 N13 C42 C41 -178.1(8) . . . . ?
Fe2 N13 C42 C43 7.2(11) . . . . ?
Fe2 N14 C43 C42 -15.4(12) . . . . ?
Fe2 N14 C43 C44 164.9(8) . . . . ?
Fe2 N15 C45 C46 -180.0(7) . . . . ?
Fe2 N15 C49 C48 -178.5(8) . . . . ?
Fe2 N15 C49 C50 -0.1(10) . . . . ?
Fe2 N16 C50 C49 8.9(11) . . . . ?
Fe2 N16 C50 C51 -172.6(8) . . . . ?
Fe2 N11 C31 C32 175.4(9) . . . . ?
Fe2 N11 C35 C34 -174.2(9) . . . . ?
Fe2 N11 C35 C36 6.6(11) . . . . ?
Fe2 N12 C36 C35 -6.4(12) . . . . ?
Fe2 N12 C36 C37 178.2(9) . . . . ?
O7 N14 C43 C42 169.5(9) . . . . ?
O7 N14 C43 C44 -10.3(16) . . . . ?
O6 N16 C50 C49 180.0(8) . . . . ?
O6 N16 C50 C51 -1.5(14) . . . . ?
O5 N12 C36 C35 173.6(8) . . . . ?
O5 N12 C36 C37 -1.8(15) . . . . ?
O8 N18 C57 C56 -179.6(8) . . . . ?
O8 N18 C57 C58 0.7(16) . . . . ?
N13 C38 C39 C40 -0.5(18) . . . . ?
N13 C42 C43 N14 5.0(14) . . . . ?
N13 C42 C43 C44 -175.3(10) . . . . ?
N15 C45 C46 C47 -0.6(15) . . . . ?
N15 C49 C50 N16 -5.4(12) . . . . ?
N15 C49 C50 C51 176.1(9) . . . . ?
N11 C31 C32 C33 -1.1(18) . . . . ?
N11 C35 C36 N12 -0.4(14) . . . . ?
N11 C35 C36 C37 175.2(10) . . . . ?
N17 C52 C53 C54 0.6(17) . . . . ?
N17 C56 C57 N18 -4.1(14) . . . . ?
N17 C56 C57 C58 175.7(10) . . . . ?
C38 N13 C42 C41 0.1(15) . . . . ?
C38 N13 C42 C43 -174.6(9) . . . . ?
C38 C39 C40 C41 0.1(18) . . . . ?
C39 C40 C41 C42 0.4(18) . . . . ?
C40 C41 C42 N13 -0.5(17) . . . . ?
C40 C41 C42 C43 173.6(10) . . . . ?
C41 C42 C43 N14 -169.6(11) . . . . ?
C41 C42 C43 C44 10.2(17) . . . . ?
C42 N13 C38 C39 0.4(16) . . . . ?
C45 N15 C49 C48 2.5(15) . . . . ?
C45 N15 C49 C50 -179.1(8) . . . . ?
C45 C46 C47 C48 1.0(15) . . . . ?
C46 C47 C48 C49 0.3(15) . . . . ?
C47 C48 C49 N15 -2.1(16) . . . . ?
C47 C48 C49 C50 179.7(9) . . . . ?
C48 C49 C50 N16 173.0(10) . . . . ?
C48 C49 C50 C51 -5.6(15) . . . . ?
C49 N15 C45 C46 -1.1(14) . . . . ?
C31 N11 C35 C34 4.0(16) . . . . ?
C31 N11 C35 C36 -175.1(9) . . . . ?
C31 C32 C33 C34 3.2(18) . . . . ?
C32 C33 C34 C35 -1.7(18) . . . . ?
C33 C34 C35 N11 -1.9(18) . . . . ?
C33 C34 C35 C36 177.2(11) . . . . ?
C34 C35 C36 N12 -179.5(10) . . . . ?
C34 C35 C36 C37 -3.9(17) . . . . ?
C35 N11 C31 C32 -2.5(16) . . . . ?
C52 N17 C56 C55 -3.2(15) . . . . ?
C52 N17 C56 C57 173.5(9) . . . . ?
C52 C53 C54 C55 -0.9(16) . . . . ?
C53 C54 C55 C56 -0.7(16) . . . . ?
C54 C55 C56 N17 2.9(16) . . . . ?
C54 C55 C56 C57 -173.8(10) . . . . ?
C55 C56 C57 N18 172.9(10) . . . . ?
C55 C56 C57 C58 -7.4(15) . . . . ?
C56 N17 C52 C53 1.4(15) . . . . ?
Dy1 O1 N2 Fe1 -43.0(9) . . . . ?
Dy1 O1 N2 C13 143.5(7) . . . . ?
Dy1 O3 N4 Fe1 -49.6(9) . . . . ?
Dy1 O3 N4 C6 125.9(8) . . . . ?
Dy1 O2 N6 Fe1 -60.5(7) . . . . ?
Dy1 O2 N6 Fe1 105.5(7) 2_667 . . . ?
Dy1 O2 N6 C20 111.5(7) . . . . ?
Dy1 O2 N6 C20 -82.5(9) 2_667 . . . ?
Dy1 N7 C22 C23 -179.6(12) . . . . ?
Dy1 N7 C26 C25 -178.2(11) . . . . ?
Dy1 N7 C26 C27 1.0(15) . . . . ?
Dy1 N8 C27 C26 -5.3(17) . . . . ?
Dy1 N8 C27 C28 176.6(10) . . . . ?
Fe1 N1 C8 C9 -173.6(8) . . . . ?
Fe1 N1 C12 C11 173.3(8) . . . . ?
Fe1 N1 C12 C13 -11.5(11) . . . . ?
Fe1 N2 C13 C12 18.9(11) . . . . ?
Fe1 N2 C13 C14 -163.0(8) . . . . ?
Fe1 N3 C1 C2 -167.4(8) . . . . ?
Fe1 N3 C5 C4 168.3(8) . . . . ?
Fe1 N3 C5 C6 -12.4(11) . . . . ?
Fe1 N4 C6 C5 -1.3(12) . . . . ?
Fe1 N4 C6 C7 175.9(8) . . . . ?
Fe1 N5 C15 C16 179.8(7) . . . . ?
Fe1 N5 C19 C18 179.1(8) . . . . ?
Fe1 N5 C19 C20 1.1(11) . . . . ?
Fe1 N6 C20 C19 -7.2(11) . . . . ?
Fe1 N6 C20 C21 174.1(8) . . . . ?
O1 N2 C13 C12 -167.1(8) . . . . ?
O1 N2 C13 C14 11.0(14) . . . . ?
O3 N4 C6 C5 -177.0(8) . . . . ?
O3 N4 C6 C7 0.2(16) . . . . ?
O2 N6 C20 C19 -179.4(7) . . . . ?
O2 N6 C20 C21 1.9(14) . . . . ?
O4 N8 C27 C26 177.9(11) . . . . ?
O4 N8 C27 C28 -0.2(18) . . . . ?
N1 Fe1 N6 O2 -86.3(7) . . . . ?
N1 Fe1 N6 C20 102.2(8) . . . . ?
N1 C8 C9 C10 1.2(17) . . . . ?
N1 C12 C13 N2 -4.1(13) . . . . ?
N1 C12 C13 C14 178.0(10) . . . . ?
N2 Fe1 N6 O2 -6.3(7) . . . . ?
N2 Fe1 N6 C20 -177.8(8) . . . . ?
N3 Fe1 N6 O2 130.2(17) . . . . ?
N3 Fe1 N6 C20 -41(2) . . . . ?
N3 C1 C2 C3 0.7(17) . . . . ?
N3 C5 C6 N4 9.1(13) . . . . ?
N3 C5 C6 C7 -168.4(9) . . . . ?
N4 Fe1 N6 O2 83.9(7) . . . . ?
N4 Fe1 N6 C20 -87.6(8) . . . . ?
N5 Fe1 N6 O2 177.9(7) . . . . ?
N5 Fe1 N6 C20 6.4(7) . . . . ?
N5 C15 C16 C17 1.3(15) . . . . ?
N5 C19 C20 N6 3.5(12) . . . . ?
N5 C19 C20 C21 -177.7(9) . . . . ?
N7 C22 C23 C24 1(3) . . . . ?
N7 C26 C27 N8 2.6(17) . . . . ?
N7 C26 C27 C28 -179.4(12) . . . . ?
C8 N1 C12 C11 -1.5(15) . . . . ?
C8 N1 C12 C13 173.8(9) . . . . ?
C8 C9 C10 C11 -1.7(18) . . . . ?
C9 C10 C11 C12 0.6(17) . . . . ?
C10 C11 C12 N1 1.0(16) . . . . ?
C10 C11 C12 C13 -173.7(10) . . . . ?
C11 C12 C13 N2 171.0(10) . . . . ?
C11 C12 C13 C14 -7.0(17) . . . . ?
C12 N1 C8 C9 0.4(16) . . . . ?
C1 N3 C5 C4 -2.6(15) . . . . ?
C1 N3 C5 C6 176.7(9) . . . . ?
C1 C2 C3 C4 -2.7(16) . . . . ?
C2 C3 C4 C5 2.1(17) . . . . ?
C3 C4 C5 N3 0.6(17) . . . . ?
C3 C4 C5 C6 -178.6(10) . . . . ?
C4 C5 C6 N4 -171.6(10) . . . . ?
C4 C5 C6 C7 10.9(16) . . . . ?
C5 N3 C1 C2 1.9(15) . . . . ?
C15 N5 C19 C18 -1.5(14) . . . . ?
C15 N5 C19 C20 -179.5(8) . . . . ?
C15 C16 C17 C18 -2.0(15) . . . . ?
C16 C17 C18 C19 1.0(15) . . . . ?
C17 C18 C19 N5 0.8(15) . . . . ?
C17 C18 C19 C20 178.6(10) . . . . ?
C18 C19 C20 N6 -174.4(9) . . . . ?
C18 C19 C20 C21 4.4(16) . . . . ?
C19 N5 C15 C16 0.5(14) . . . . ?
C22 N7 C26 C25 5.6(19) . . . . ?
C22 N7 C26 C27 -175.3(12) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C24 C25 C26 N7 -5(2) . . . . ?
C24 C25 C26 C27 175.7(16) . . . . ?
C25 C26 C27 N8 -178.3(14) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 N7 C22 C23 -3(2) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.422
-1 1 0 2.022
0 1 0 1.329
1 1 0 1.869
0 -7 1 9.446
2 -3 1 5.170
0 -1 1 1.863
1 -1 1 2.314
-1 0 1 2.035
0 0 1 1.296
1 0 1 1.808
0 1 1 1.851
1 1 1 2.172
-1 3 1 4.573
0 -6 3 8.932
-1 3 3 5.931
6 -1 4 9.683
-1 3 4 6.885
4 5 4 9.534

_platon_squeeze_details          
;
TITL C_a.res in P-1
CELL   14.4632   15.3659   15.8216     89.10     83.16     85.42
SPGR P-1
# Solvent Accessible Volume =       321
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.621 0.042 0.348 !       4.53 eA-3
Q102 0.594 0.089 0.390 !       4.51 eA-3
Q103 0.891 0.984 0.422 !       4.45 eA-3
Q104 0.650 0.438 0.020 !       4.02 eA-3
Q105 0.891 0.417 0.141 !       3.82 eA-3
Q106 0.864 0.463 0.190 !       3.34 eA-3
Q107 0.865 0.026 0.469 !       3.27 eA-3
Q108 0.624 0.482 0.069 !       3.20 eA-3
Q109 0.692 0.719 0.098 !       2.97 eA-3
Q110 0.560 0.202 0.028 !       2.64 eA-3
Q111 0.856 0.100 0.453 !       2.63 eA-3
Q112 0.606 0.543 0.064 !       2.32 eA-3
Q113 0.807 0.839 0.329 !       2.29 eA-3
Q114 0.068 0.841 0.401 !       2.25 eA-3
Q115 0.674 0.663 0.206 !       2.07 eA-3
Q116 0.057 0.204 0.234 !       1.98 eA-3
Q117 0.546 0.315 0.036 !       1.97 eA-3
Q118 0.935 0.273 0.483 !       1.88 eA-3
Q119 0.658 0.783 0.143 !       1.85 eA-3
Q120 0.609 0.486 0.109 !       1.79 eA-3
Q121 0.628 0.420 0.061 !       1.61 eA-3
Q122 0.094 0.774 0.363 !       1.58 eA-3
Q123 0.435 0.727 0.039 !       1.57 eA-3
Q124 0.683 0.238 0.465 !       1.45 eA-3
Q125 0.347 0.714 0.478 !       1.43 eA-3
Q126 0.154 0.412 0.202 !       1.42 eA-3
Q127 0.939 0.031 0.456 !       1.42 eA-3
Q128 0.721 0.682 0.028 !       1.41 eA-3
C129 0.468 0.499 0.361 !       1.41 eA-3
Q130 0.081 0.705 0.410 !       1.41 eA-3
Q131 0.065 0.703 0.046 !       1.39 eA-3
Q132 0.562 0.417 0.028 !       1.39 eA-3
Q133 0.326 0.206 0.296 !       1.38 eA-3
Q134 0.532 0.249 0.083 !       1.36 eA-3
Q135 0.600 0.994 0.387 !       1.33 eA-3
Q136 0.814 0.173 0.111 !       1.31 eA-3
Q137 0.638 0.266 0.030 !       1.28 eA-3
Q138 0.888 0.565 0.424 !       1.28 eA-3
Q139 0.672 0.079 0.373 !       1.27 eA-3
Q140 0.265 0.945 0.154 !       1.25 eA-3
Q141 0.398 0.473 0.325 !       1.25 eA-3
Q142 0.331 0.062 0.309 !       1.24 eA-3
Q143 0.128 0.363 0.244 !       1.24 eA-3
Q144 0.391 0.720 0.139 !       1.24 eA-3
Q145 0.684 0.450 0.113 !       1.24 eA-3
Q146 0.265 0.111 0.308 !       1.23 eA-3
Q147 0.091 0.698 0.472 !       1.21 eA-3
Q148 0.825 0.248 0.008 !       1.21 eA-3
Q149 0.592 0.641 0.360 !       1.21 eA-3
Q150 0.329 0.824 0.184 !       1.20 eA-3
Q151 0.151 0.831 0.236 !       1.19 eA-3
Q152 0.091 0.131 0.175 !       1.19 eA-3
Q153 0.142 0.460 0.266 !       1.19 eA-3
Q154 0.610 0.933 0.096 !       1.18 eA-3
Q155 0.692 0.512 0.013 !       1.18 eA-3
Q156 0.908 0.492 0.090 !       1.18 eA-3
C157 0.014 0.027 0.014 !       1.17 eA-3
Q158 0.738 0.529 0.073 !       1.17 eA-3
Q159 0.123 0.970 0.487 !       1.17 eA-3
Q160 0.923 0.228 0.419 !       1.17 eA-3
Q161 0.218 0.051 0.046 !       1.16 eA-3
Q162 0.832 0.032 0.405 !       1.16 eA-3
C163 0.988 0.060 0.079 !       1.15 eA-3
Q164 0.781 0.377 0.265 !       1.15 eA-3
Q165 0.862 0.473 0.111 !       1.14 eA-3
Q166 0.666 0.296 0.362 !       1.14 eA-3
Q167 1.000 0.500 0.000 !       1.13 eA-3
Q168 0.357 0.016 0.268 !       1.12 eA-3
Q169 0.733 0.997 0.132 !       1.12 eA-3
Q170 0.812 0.155 0.499 !       1.12 eA-3
Q171 0.716 0.475 0.033 !       1.12 eA-3
Q172 0.190 0.358 0.174 !       1.12 eA-3
Q173 0.809 0.750 0.080 !       1.12 eA-3
C174 0.420 0.379 0.450 !       1.11 eA-3
Q175 0.799 0.247 0.088 !       1.11 eA-3
Q176 0.097 0.677 0.208 !       1.11 eA-3
Q177 0.611 0.878 0.219 !       1.11 eA-3
Q178 0.627 0.162 0.487 !       1.11 eA-3
Q179 0.325 0.503 0.011 !       1.10 eA-3
C180 0.950 0.078 0.033 !       1.10 eA-3
Q181 0.379 0.395 0.390 !       1.10 eA-3
Q182 0.159 0.015 0.050 !       1.10 eA-3
Q183 0.669 0.220 0.348 !       1.10 eA-3
Q184 0.797 0.797 0.430 !       1.09 eA-3
Q185 0.296 0.420 0.094 !       1.09 eA-3
Q186 0.236 0.170 0.108 !       1.09 eA-3
Q187 0.466 0.982 0.217 !       1.09 eA-3
C188 0.087 0.985 0.019 !       1.08 eA-3
Q189 0.438 0.050 0.221 !       1.08 eA-3
Q190 0.580 0.577 0.135 !       1.08 eA-3
Q191 0.404 0.779 0.160 !       1.07 eA-3
Q192 0.787 0.308 0.155 !       1.07 eA-3
Q193 0.483 0.032 0.010 !       1.06 eA-3
Q194 0.466 0.422 0.022 !       1.06 eA-3
Q195 0.707 0.892 0.012 !       1.06 eA-3
Q196 0.203 0.558 0.455 !       1.06 eA-3
Q197 0.204 0.017 0.466 !       1.05 eA-3
Q198 0.763 0.404 0.077 !       1.05 eA-3
Q199 0.673 1.000 0.377 !       1.05 eA-3
;
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 0.000 161 12 ' '
2 0.500 0.500 0.500 160 13 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
