####################################################################### 
# 
# 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_complex1
_audit_block_doi                 10.5517/cc11v478
_database_code_depnum_ccdc_archive 'CCDC 978429'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201407799 2014
_audit_update_record             
;
2013-12-23 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H66 Cl7 Dy Fe2 N8 O13'
_chemical_formula_weight         1557.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   21.9280(11)
_cell_length_b                   15.7064(8)
_cell_length_c                   36.8044(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12675.8(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28717
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      54.95

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PINK
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6296
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_T_max  0.7829
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDE IP'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37385
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11868
_reflns_number_gt                8363
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+117.6128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11868
_refine_ls_number_parameters     766
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.514119(16) 0.13756(2) 0.109412(11) 0.02998(12) Uani 1 1 d . . .
Fe1 Fe 0.65450(5) 0.04527(7) 0.13394(4) 0.0332(3) Uani 1 1 d . . .
Fe2 Fe 0.39276(5) 0.25806(6) 0.15050(3) 0.0291(3) Uani 1 1 d . . .
Cl1 Cl 0.40567(11) -0.35106(14) 0.10864(11) 0.0759(11) Uani 1 1 d . . .
Cl2 Cl 0.74021(10) 0.06886(14) -0.05125(7) 0.0490(6) Uani 1 1 d . . .
Cl3 Cl 0.64014(13) 0.34736(16) 0.28182(9) 0.0682(8) Uani 1 1 d . . .
Cl4 Cl 0.57953(16) 0.5951(2) 0.01832(13) 0.1083(14) Uani 1 1 d U . .
Cl5 Cl 0.48108(18) 0.0393(2) 0.31175(9) 0.0850(10) Uani 1 1 d . . .
Cl6 Cl 0.22148(11) 0.15791(16) -0.00909(8) 0.0559(6) Uani 1 1 d . . .
O1 O 0.4839(2) 0.0058(3) 0.11744(17) 0.0383(14) Uani 1 1 d . . .
O2 O 0.6022(2) 0.0689(3) 0.08567(17) 0.0365(13) Uani 1 1 d . . .
O3 O 0.5938(2) 0.1327(3) 0.15325(16) 0.0333(12) Uani 1 1 d . . .
O4 O 0.5404(2) 0.2647(3) 0.09063(18) 0.0389(14) Uani 1 1 d . . .
O5 O 0.4653(2) 0.1810(3) 0.16435(15) 0.0309(12) Uani 1 1 d . . .
O6 O 0.4154(2) 0.1862(3) 0.09953(16) 0.0339(13) Uani 1 1 d . . .
O1W O 0.4925(3) 0.1021(5) 0.0447(2) 0.062(2) Uani 1 1 d . . .
H1WA H 0.5179 0.1265 0.0309 0.074 Uiso 1 1 d R . .
H1WB H 0.4949 0.0487 0.0420 0.074 Uiso 1 1 d R . .
N1 N 0.7312(3) -0.0440(4) 0.1215(2) 0.0429(18) Uani 1 1 d . . .
N2 N 0.6070(3) -0.0814(4) 0.1285(2) 0.0364(16) Uani 1 1 d . . .
H2N H 0.5859 -0.0744 0.1068 0.044 Uiso 1 1 calc R . .
N3 N 0.7231(3) 0.1375(4) 0.1132(2) 0.0411(17) Uani 1 1 d . . .
H3N H 0.7278 0.1788 0.1311 0.049 Uiso 1 1 calc R . .
N4 N 0.6935(3) 0.0346(4) 0.1881(2) 0.0382(17) Uani 1 1 d . . .
H4N H 0.7254 0.0733 0.1904 0.046 Uiso 1 1 calc R . .
N5 N 0.3180(3) 0.3642(4) 0.1506(2) 0.0329(15) Uani 1 1 d . . .
N6 N 0.4295(3) 0.3550(4) 0.11322(19) 0.0308(15) Uani 1 1 d . . .
H6N H 0.4427 0.3222 0.0937 0.037 Uiso 1 1 calc R . .
N7 N 0.3942(3) 0.3045(4) 0.2073(2) 0.0319(15) Uani 1 1 d . . .
H7N H 0.3680 0.2702 0.2207 0.038 Uiso 1 1 calc R . .
N8 N 0.3102(3) 0.1802(4) 0.1519(2) 0.0349(16) Uani 1 1 d . . .
H8N H 0.3119 0.1505 0.1737 0.042 Uiso 1 1 calc R . .
C1 C 0.4658(4) -0.0731(5) 0.1157(2) 0.0351(19) Uani 1 1 d . . .
C2 C 0.4128(4) -0.0967(5) 0.0963(3) 0.044(2) Uani 1 1 d . . .
H2 H 0.3895 -0.0541 0.0843 0.052 Uiso 1 1 calc R . .
C3 C 0.3943(4) -0.1814(5) 0.0944(3) 0.049(3) Uani 1 1 d . . .
H3 H 0.3582 -0.1965 0.0817 0.059 Uiso 1 1 calc R . .
C4 C 0.4290(4) -0.2434(5) 0.1113(3) 0.047(2) Uani 1 1 d . . .
C5 C 0.4817(4) -0.2236(5) 0.1307(3) 0.042(2) Uani 1 1 d . . .
H5 H 0.5046 -0.2672 0.1424 0.050 Uiso 1 1 calc R . .
C6 C 0.5004(3) -0.1387(5) 0.1329(3) 0.0362(19) Uani 1 1 d . . .
C7 C 0.5570(4) -0.1123(5) 0.1536(3) 0.043(2) Uani 1 1 d . . .
H7A H 0.5463 -0.0664 0.1708 0.052 Uiso 1 1 calc R . .
H7B H 0.5722 -0.1614 0.1678 0.052 Uiso 1 1 calc R . .
C8 C 0.6495(4) -0.1533(5) 0.1192(3) 0.050(3) Uani 1 1 d . . .
H8A H 0.6620 -0.1834 0.1416 0.061 Uiso 1 1 calc R . .
H8B H 0.6286 -0.1945 0.1031 0.061 Uiso 1 1 calc R . .
C9 C 0.7045(4) -0.1174(6) 0.1004(3) 0.056(3) Uani 1 1 d . . .
H9A H 0.6929 -0.0977 0.0758 0.067 Uiso 1 1 calc R . .
H9B H 0.7356 -0.1626 0.0977 0.067 Uiso 1 1 calc R . .
C10 C 0.6334(3) 0.0691(5) 0.0541(2) 0.0340(18) Uani 1 1 d . . .
C11 C 0.6185(3) 0.0118(5) 0.0260(3) 0.0347(19) Uani 1 1 d . . .
H11 H 0.5859 -0.0273 0.0293 0.042 Uiso 1 1 calc R . .
C12 C 0.6505(3) 0.0113(5) -0.0066(2) 0.0353(18) Uani 1 1 d . . .
H12 H 0.6391 -0.0259 -0.0258 0.042 Uiso 1 1 calc R . .
C13 C 0.6994(4) 0.0662(5) -0.0106(2) 0.0358(19) Uani 1 1 d . . .
C14 C 0.7163(4) 0.1217(5) 0.0175(3) 0.042(2) Uani 1 1 d . . .
H14 H 0.7503 0.1586 0.0145 0.050 Uiso 1 1 calc R . .
C15 C 0.6840(4) 0.1229(4) 0.0492(3) 0.0365(19) Uani 1 1 d . . .
C16 C 0.7017(4) 0.1821(5) 0.0802(3) 0.047(2) Uani 1 1 d . . .
H16A H 0.7344 0.2208 0.0717 0.056 Uiso 1 1 calc R . .
H16B H 0.6660 0.2176 0.0867 0.056 Uiso 1 1 calc R . .
C17 C 0.7824(4) 0.0950(6) 0.1094(3) 0.049(2) Uani 1 1 d . . .
H17A H 0.8038 0.0959 0.1331 0.059 Uiso 1 1 calc R . .
H17B H 0.8077 0.1264 0.0917 0.059 Uiso 1 1 calc R . .
C18 C 0.7750(4) 0.0022(6) 0.0968(3) 0.048(2) Uani 1 1 d . . .
H18A H 0.7594 0.0011 0.0715 0.058 Uiso 1 1 calc R . .
H18B H 0.8152 -0.0267 0.0971 0.058 Uiso 1 1 calc R . .
C19 C 0.6079(3) 0.1815(5) 0.1819(2) 0.0337(18) Uani 1 1 d . . .
C20 C 0.6009(3) 0.2703(5) 0.1801(3) 0.0359(19) Uani 1 1 d . . .
H20 H 0.5885 0.2957 0.1579 0.043 Uiso 1 1 calc R . .
C21 C 0.6120(3) 0.3223(5) 0.2105(3) 0.041(2) Uani 1 1 d . . .
H21 H 0.6074 0.3824 0.2090 0.049 Uiso 1 1 calc R . .
C22 C 0.6296(4) 0.2847(6) 0.2422(3) 0.044(2) Uani 1 1 d . . .
C23 C 0.6410(4) 0.1982(5) 0.2449(3) 0.041(2) Uani 1 1 d . . .
H23 H 0.6552 0.1746 0.2671 0.049 Uiso 1 1 calc R . .
C24 C 0.6313(3) 0.1464(5) 0.2148(3) 0.0366(19) Uani 1 1 d . . .
C25 C 0.6475(4) 0.0521(5) 0.2166(3) 0.040(2) Uani 1 1 d . . .
H25A H 0.6642 0.0379 0.2408 0.047 Uiso 1 1 calc R . .
H25B H 0.6107 0.0171 0.2124 0.047 Uiso 1 1 calc R . .
C26 C 0.7184(4) -0.0529(5) 0.1899(3) 0.046(2) Uani 1 1 d . . .
H26A H 0.6846 -0.0948 0.1898 0.055 Uiso 1 1 calc R . .
H26B H 0.7419 -0.0605 0.2127 0.055 Uiso 1 1 calc R . .
C27 C 0.7596(4) -0.0671(5) 0.1571(3) 0.045(2) Uani 1 1 d . . .
H27A H 0.7973 -0.0331 0.1603 0.054 Uiso 1 1 calc R . .
H27B H 0.7716 -0.1279 0.1563 0.054 Uiso 1 1 calc R . .
C28 C 0.5488(3) 0.3389(5) 0.0734(3) 0.040(2) Uani 1 1 d . . .
C29 C 0.5807(4) 0.3448(7) 0.0406(3) 0.061(3) Uani 1 1 d . . .
H29 H 0.5974 0.2947 0.0301 0.073 Uiso 1 1 calc R . .
C30 C 0.5885(5) 0.4228(7) 0.0228(3) 0.065(3) Uani 1 1 d U . .
H30 H 0.6086 0.4256 0.0000 0.078 Uiso 1 1 calc R . .
C31 C 0.5664(5) 0.4961(7) 0.0394(4) 0.081(5) Uani 1 1 d . . .
C32 C 0.5335(4) 0.4935(6) 0.0713(4) 0.062(3) Uani 1 1 d . . .
H32 H 0.5171 0.5442 0.0814 0.074 Uiso 1 1 calc R . .
C33 C 0.5246(3) 0.4146(5) 0.0888(3) 0.044(2) Uani 1 1 d . . .
C34 C 0.4843(4) 0.4069(5) 0.1215(3) 0.041(2) Uani 1 1 d . . .
H34A H 0.5073 0.3800 0.1416 0.049 Uiso 1 1 calc R . .
H34B H 0.4715 0.4644 0.1296 0.049 Uiso 1 1 calc R . .
C35 C 0.3783(3) 0.4035(5) 0.0971(2) 0.0325(17) Uani 1 1 d . . .
H35A H 0.3545 0.3664 0.0806 0.039 Uiso 1 1 calc R . .
H35B H 0.3942 0.4522 0.0829 0.039 Uiso 1 1 calc R . .
C36 C 0.3378(3) 0.4356(5) 0.1277(2) 0.0350(19) Uani 1 1 d . . .
H36A H 0.3605 0.4773 0.1427 0.042 Uiso 1 1 calc R . .
H36B H 0.3016 0.4647 0.1174 0.042 Uiso 1 1 calc R . .
C37 C 0.4698(3) 0.1503(5) 0.1981(3) 0.0329(18) Uani 1 1 d . . .
C38 C 0.4726(3) 0.0614(5) 0.2039(3) 0.038(2) Uani 1 1 d . . .
H38 H 0.4717 0.0240 0.1836 0.045 Uiso 1 1 calc R . .
C39 C 0.4765(4) 0.0280(6) 0.2384(3) 0.046(2) Uani 1 1 d . . .
H39 H 0.4782 -0.0319 0.2417 0.055 Uiso 1 1 calc R . .
C40 C 0.4779(4) 0.0816(6) 0.2681(3) 0.051(2) Uani 1 1 d . . .
C41 C 0.4731(4) 0.1691(6) 0.2631(3) 0.047(2) Uani 1 1 d . . .
H41 H 0.4732 0.2054 0.2837 0.057 Uiso 1 1 calc R . .
C42 C 0.4684(4) 0.2042(5) 0.2289(3) 0.038(2) Uani 1 1 d . . .
C43 C 0.4551(3) 0.2971(5) 0.2234(3) 0.0360(19) Uani 1 1 d . . .
H43A H 0.4565 0.3274 0.2469 0.043 Uiso 1 1 calc R . .
H43B H 0.4859 0.3227 0.2070 0.043 Uiso 1 1 calc R . .
C44 C 0.3700(4) 0.3921(4) 0.2085(3) 0.0356(19) Uani 1 1 d . . .
H44A H 0.3991 0.4319 0.1969 0.043 Uiso 1 1 calc R . .
H44B H 0.3641 0.4101 0.2341 0.043 Uiso 1 1 calc R . .
C45 C 0.3098(4) 0.3938(5) 0.1886(2) 0.0365(19) Uani 1 1 d . . .
H45A H 0.2802 0.3564 0.2012 0.044 Uiso 1 1 calc R . .
H45B H 0.2933 0.4524 0.1886 0.044 Uiso 1 1 calc R . .
C46 C 0.3717(3) 0.1838(5) 0.0748(3) 0.0346(19) Uani 1 1 d . . .
C47 C 0.3792(3) 0.2148(5) 0.0394(2) 0.0343(18) Uani 1 1 d . . .
H47 H 0.4169 0.2400 0.0328 0.041 Uiso 1 1 calc R . .
C48 C 0.3328(4) 0.2098(5) 0.0137(3) 0.0380(19) Uani 1 1 d . . .
H48 H 0.3389 0.2311 -0.0102 0.046 Uiso 1 1 calc R . .
C49 C 0.2779(4) 0.1734(5) 0.0234(3) 0.041(2) Uani 1 1 d . . .
C50 C 0.2677(3) 0.1458(5) 0.0583(3) 0.039(2) Uani 1 1 d . . .
H50 H 0.2287 0.1240 0.0646 0.047 Uiso 1 1 calc R . .
C51 C 0.3138(3) 0.1490(4) 0.0850(2) 0.0308(17) Uani 1 1 d . . .
C52 C 0.3065(4) 0.1142(5) 0.1230(3) 0.039(2) Uani 1 1 d . . .
H52A H 0.2665 0.0852 0.1248 0.047 Uiso 1 1 calc R . .
H52B H 0.3386 0.0711 0.1274 0.047 Uiso 1 1 calc R . .
C53 C 0.2541(3) 0.2345(5) 0.1542(3) 0.039(2) Uani 1 1 d . . .
H53A H 0.2432 0.2429 0.1800 0.047 Uiso 1 1 calc R . .
H53B H 0.2198 0.2046 0.1422 0.047 Uiso 1 1 calc R . .
C54 C 0.2631(3) 0.3203(5) 0.1364(3) 0.037(2) Uani 1 1 d . . .
H54A H 0.2672 0.3126 0.1099 0.045 Uiso 1 1 calc R . .
H54B H 0.2268 0.3562 0.1410 0.045 Uiso 1 1 calc R . .
O2W O 0.3084(4) 0.0597(5) 0.2131(2) 0.076(2) Uani 1 1 d . . .
H2WA H 0.3206 0.0087 0.2144 0.091 Uiso 1 1 d R . .
H2WB H 0.3069 0.0799 0.2344 0.091 Uiso 1 1 d R . .
O3W O 0.4998(7) -0.1875(11) 0.0251(5) 0.194(7) Uani 1 1 d U . .
H3WA H 0.5153 -0.1985 0.0046 0.233 Uiso 1 1 d R . .
H3WB H 0.5197 -0.2129 0.0415 0.233 Uiso 1 1 d R . .
Cl7 Cl 0.80557(14) 0.20872(19) 0.21146(10) 0.0732(8) Uani 1 1 d . . .
O7 O 0.7641(3) 0.2304(4) 0.1838(2) 0.064(2) Uani 1 1 d . . .
O8 O 0.8611(4) 0.2557(6) 0.2059(3) 0.105(3) Uani 1 1 d U . .
O9 O 0.7893(5) 0.2354(7) 0.2470(3) 0.104(3) Uani 1 1 d U . .
O10 O 0.8109(4) 0.1205(4) 0.2117(2) 0.073(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
Dy1 O4 2.191(5) . ?
Dy1 O1 2.193(5) . ?
Dy1 O6 2.324(5) . ?
Dy1 O2 2.378(5) . ?
Dy1 O3 2.380(6) . ?
Dy1 O5 2.387(5) . ?
Dy1 O1W 2.493(7) . ?
Fe1 O3 2.040(5) . ?
Fe1 O2 2.147(6) . ?
Fe1 N4 2.177(8) . ?
Fe1 N3 2.224(7) . ?
Fe1 N1 2.237(7) . ?
Fe1 N2 2.254(6) . ?
Fe2 O5 2.063(5) . ?
Fe2 N8 2.185(6) . ?
Fe2 N6 2.203(6) . ?
Fe2 N7 2.213(7) . ?
Fe2 O6 2.245(6) . ?
Fe2 N5 2.337(6) . ?
Cl1 C4 1.769(8) . ?
Cl2 C13 1.745(8) . ?
Cl3 C22 1.775(9) . ?
Cl4 C31 1.761(10) . ?
Cl5 C40 1.740(10) . ?
Cl6 C49 1.738(9) . ?
O1 C1 1.303(9) . ?
O2 C10 1.349(10) . ?
O3 C19 1.340(10) . ?
O4 C28 1.338(9) . ?
O5 C37 1.337(10) . ?
O6 C46 1.323(9) . ?
O1W H1WA 0.8455 . ?
O1W H1WB 0.8456 . ?
N1 C27 1.495(13) . ?
N1 C9 1.509(12) . ?
N1 C18 1.509(12) . ?
N2 C8 1.503(10) . ?
N2 C7 1.514(11) . ?
N2 H2N 0.9300 . ?
N3 C17 1.468(11) . ?
N3 C16 1.476(12) . ?
N3 H3N 0.9300 . ?
N4 C26 1.481(9) . ?
N4 C25 1.480(11) . ?
N4 H4N 0.9300 . ?
N5 C36 1.468(10) . ?
N5 C54 1.481(10) . ?
N5 C45 1.486(11) . ?
N6 C35 1.480(9) . ?
N6 C34 1.484(10) . ?
N6 H6N 0.9300 . ?
N7 C43 1.466(10) . ?
N7 C44 1.476(9) . ?
N7 H7N 0.9300 . ?
N8 C52 1.488(11) . ?
N8 C53 1.499(9) . ?
N8 H8N 0.9300 . ?
C1 C2 1.412(12) . ?
C1 C6 1.428(11) . ?
C2 C3 1.394(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(13) . ?
C5 C6 1.397(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.515(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.500(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.406(11) . ?
C10 C11 1.410(12) . ?
C11 C12 1.391(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(12) . ?
C14 C15 1.366(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.523(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.538(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.404(10) . ?
C19 C24 1.427(12) . ?
C20 C21 1.406(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.363(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(11) . ?
C23 C24 1.389(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.524(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.527(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.400(14) . ?
C28 C33 1.419(12) . ?
C29 C30 1.399(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(18) . ?
C32 C33 1.409(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.500(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.521(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.414(10) . ?
C37 C42 1.414(13) . ?
C38 C39 1.375(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(13) . ?
C41 C42 1.381(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.501(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.510(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.399(12) . ?
C46 C51 1.431(10) . ?
C47 C48 1.391(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.373(13) . ?
C50 C51 1.412(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.510(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.511(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O2W H2WA 0.8456 . ?
O2W H2WB 0.8465 . ?
O3W H3WA 0.8462 . ?
O3W H3WB 0.8459 . ?
Cl7 O10 1.390(7) . ?
Cl7 O7 1.407(7) . ?
Cl7 O9 1.418(11) . ?
Cl7 O8 1.438(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 O1 169.2(2) . . ?
O4 Dy1 O6 84.06(19) . . ?
O1 Dy1 O6 92.82(19) . . ?
O4 Dy1 O2 94.79(19) . . ?
O1 Dy1 O2 82.38(19) . . ?
O6 Dy1 O2 148.0(2) . . ?
O4 Dy1 O3 92.8(2) . . ?
O1 Dy1 O3 95.79(19) . . ?
O6 Dy1 O3 143.19(19) . . ?
O2 Dy1 O3 68.8(2) . . ?
O4 Dy1 O5 97.2(2) . . ?
O1 Dy1 O5 91.1(2) . . ?
O6 Dy1 O5 67.74(19) . . ?
O2 Dy1 O5 143.59(19) . . ?
O3 Dy1 O5 76.35(18) . . ?
O4 Dy1 O1W 87.3(3) . . ?
O1 Dy1 O1W 82.0(2) . . ?
O6 Dy1 O1W 75.3(2) . . ?
O2 Dy1 O1W 72.7(2) . . ?
O3 Dy1 O1W 141.33(19) . . ?
O5 Dy1 O1W 142.02(19) . . ?
O3 Fe1 O2 79.8(2) . . ?
O3 Fe1 N4 89.4(2) . . ?
O2 Fe1 N4 169.0(2) . . ?
O3 Fe1 N3 97.0(2) . . ?
O2 Fe1 N3 87.9(3) . . ?
N4 Fe1 N3 95.7(3) . . ?
O3 Fe1 N1 169.6(3) . . ?
O2 Fe1 N1 109.9(3) . . ?
N4 Fe1 N1 81.0(3) . . ?
N3 Fe1 N1 80.2(3) . . ?
O3 Fe1 N2 108.9(2) . . ?
O2 Fe1 N2 80.4(2) . . ?
N4 Fe1 N2 101.3(3) . . ?
N3 Fe1 N2 148.9(3) . . ?
N1 Fe1 N2 77.1(2) . . ?
O5 Fe2 N8 107.7(2) . . ?
O5 Fe2 N6 106.1(2) . . ?
N8 Fe2 N6 134.8(3) . . ?
O5 Fe2 N7 87.1(2) . . ?
N8 Fe2 N7 100.0(3) . . ?
N6 Fe2 N7 110.8(2) . . ?
O5 Fe2 O6 75.0(2) . . ?
N8 Fe2 O6 85.5(2) . . ?
N6 Fe2 O6 75.3(2) . . ?
N7 Fe2 O6 162.1(2) . . ?
O5 Fe2 N5 163.5(2) . . ?
N8 Fe2 N5 79.5(2) . . ?
N6 Fe2 N5 76.4(2) . . ?
N7 Fe2 N5 76.9(2) . . ?
O6 Fe2 N5 121.0(2) . . ?
C1 O1 Dy1 169.4(6) . . ?
C10 O2 Fe1 116.3(4) . . ?
C10 O2 Dy1 136.7(5) . . ?
Fe1 O2 Dy1 102.0(2) . . ?
C19 O3 Fe1 120.6(4) . . ?
C19 O3 Dy1 133.2(4) . . ?
Fe1 O3 Dy1 105.3(2) . . ?
C28 O4 Dy1 168.2(6) . . ?
C37 O5 Fe2 119.9(5) . . ?
C37 O5 Dy1 130.7(5) . . ?
Fe2 O5 Dy1 107.7(2) . . ?
C46 O6 Fe2 115.4(5) . . ?
C46 O6 Dy1 140.7(5) . . ?
Fe2 O6 Dy1 103.9(2) . . ?
Dy1 O1W H1WA 110.2 . . ?
Dy1 O1W H1WB 108.8 . . ?
H1WA O1W H1WB 109.8 . . ?
C27 N1 C9 115.3(7) . . ?
C27 N1 C18 112.3(7) . . ?
C9 N1 C18 107.7(8) . . ?
C27 N1 Fe1 106.7(5) . . ?
C9 N1 Fe1 107.0(5) . . ?
C18 N1 Fe1 107.5(5) . . ?
C8 N2 C7 110.3(6) . . ?
C8 N2 Fe1 113.4(5) . . ?
C7 N2 Fe1 124.3(5) . . ?
C8 N2 H2N 101.6 . . ?
C7 N2 H2N 101.6 . . ?
Fe1 N2 H2N 101.6 . . ?
C17 N3 C16 114.9(8) . . ?
C17 N3 Fe1 109.5(5) . . ?
C16 N3 Fe1 112.1(5) . . ?
C17 N3 H3N 106.6 . . ?
C16 N3 H3N 106.6 . . ?
Fe1 N3 H3N 106.6 . . ?
C26 N4 C25 113.0(7) . . ?
C26 N4 Fe1 104.9(6) . . ?
C25 N4 Fe1 111.5(5) . . ?
C26 N4 H4N 109.1 . . ?
C25 N4 H4N 109.1 . . ?
Fe1 N4 H4N 109.1 . . ?
C36 N5 C54 113.2(7) . . ?
C36 N5 C45 109.7(6) . . ?
C54 N5 C45 112.2(6) . . ?
C36 N5 Fe2 109.7(4) . . ?
C54 N5 Fe2 103.8(4) . . ?
C45 N5 Fe2 108.0(5) . . ?
C35 N6 C34 114.4(6) . . ?
C35 N6 Fe2 109.1(5) . . ?
C34 N6 Fe2 123.2(5) . . ?
C35 N6 H6N 102.2 . . ?
C34 N6 H6N 102.2 . . ?
Fe2 N6 H6N 102.2 . . ?
C43 N7 C44 112.9(6) . . ?
C43 N7 Fe2 111.6(5) . . ?
C44 N7 Fe2 109.4(5) . . ?
C43 N7 H7N 107.6 . . ?
C44 N7 H7N 107.6 . . ?
Fe2 N7 H7N 107.6 . . ?
C52 N8 C53 113.1(6) . . ?
C52 N8 Fe2 114.8(5) . . ?
C53 N8 Fe2 111.3(4) . . ?
C52 N8 H8N 105.6 . . ?
C53 N8 H8N 105.6 . . ?
Fe2 N8 H8N 105.6 . . ?
O1 C1 C2 121.7(7) . . ?
O1 C1 C6 120.2(7) . . ?
C2 C1 C6 118.1(7) . . ?
C3 C2 C1 121.0(8) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.4(8) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 122.0(8) . . ?
C3 C4 Cl1 119.3(7) . . ?
C5 C4 Cl1 118.7(7) . . ?
C4 C5 C6 118.9(8) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 120.6(8) . . ?
C5 C6 C7 122.0(8) . . ?
C1 C6 C7 117.4(7) . . ?
N2 C7 C6 112.0(8) . . ?
N2 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 N2 108.7(7) . . ?
C9 C8 H8A 109.9 . . ?
N2 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
N2 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 N1 111.3(9) . . ?
C8 C9 H9A 109.4 . . ?
N1 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
N1 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O2 C10 C15 120.7(7) . . ?
O2 C10 C11 120.9(7) . . ?
C15 C10 C11 118.3(8) . . ?
C12 C11 C10 121.3(7) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 118.6(8) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 121.0(8) . . ?
C12 C13 Cl2 120.2(7) . . ?
C14 C13 Cl2 118.7(6) . . ?
C15 C14 C13 120.0(7) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.7(8) . . ?
C14 C15 C16 121.0(8) . . ?
C10 C15 C16 118.3(8) . . ?
N3 C16 C15 113.9(7) . . ?
N3 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
N3 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N3 C17 C18 111.5(7) . . ?
N3 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N3 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
N1 C18 C17 109.8(8) . . ?
N1 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
N1 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
O3 C19 C20 120.4(8) . . ?
O3 C19 C24 122.0(7) . . ?
C20 C19 C24 117.6(8) . . ?
C19 C20 C21 121.4(8) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 118.5(8) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C23 122.5(8) . . ?
C21 C22 Cl3 120.0(7) . . ?
C23 C22 Cl3 117.5(7) . . ?
C22 C23 C24 119.4(8) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C19 120.3(7) . . ?
C23 C24 C25 120.0(8) . . ?
C19 C24 C25 119.7(8) . . ?
N4 C25 C24 108.0(7) . . ?
N4 C25 H25A 110.1 . . ?
C24 C25 H25A 110.1 . . ?
N4 C25 H25B 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
N4 C26 C27 108.5(7) . . ?
N4 C26 H26A 110.0 . . ?
C27 C26 H26A 110.0 . . ?
N4 C26 H26B 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
N1 C27 C26 114.3(7) . . ?
N1 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
N1 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
O4 C28 C29 122.3(8) . . ?
O4 C28 C33 119.4(8) . . ?
C29 C28 C33 118.3(8) . . ?
C30 C29 C28 121.5(10) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 118.5(11) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C32 C31 C30 122.1(9) . . ?
C32 C31 Cl4 119.2(9) . . ?
C30 C31 Cl4 118.7(10) . . ?
C31 C32 C33 119.1(10) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C28 120.2(10) . . ?
C32 C33 C34 121.3(8) . . ?
C28 C33 C34 118.2(7) . . ?
N6 C34 C33 110.8(8) . . ?
N6 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
N6 C35 C36 108.5(7) . . ?
N6 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
N6 C35 H35B 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
N5 C36 C35 110.1(6) . . ?
N5 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
N5 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
O5 C37 C38 120.0(8) . . ?
O5 C37 C42 121.7(7) . . ?
C38 C37 C42 118.2(8) . . ?
C39 C38 C37 121.2(9) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.0(8) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 119.8(9) . . ?
C39 C40 Cl5 120.0(7) . . ?
C41 C40 Cl5 120.1(8) . . ?
C42 C41 C40 121.4(9) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C37 119.3(8) . . ?
C41 C42 C43 121.8(8) . . ?
C37 C42 C43 118.6(8) . . ?
N7 C43 C42 108.0(6) . . ?
N7 C43 H43A 110.1 . . ?
C42 C43 H43A 110.1 . . ?
N7 C43 H43B 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
N7 C44 C45 108.3(6) . . ?
N7 C44 H44A 110.0 . . ?
C45 C44 H44A 110.0 . . ?
N7 C44 H44B 110.0 . . ?
C45 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
N5 C45 C44 110.2(6) . . ?
N5 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
N5 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
O6 C46 C47 123.0(7) . . ?
O6 C46 C51 118.2(8) . . ?
C47 C46 C51 118.8(7) . . ?
C48 C47 C46 121.9(7) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C49 C48 C47 119.0(9) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C50 C49 C48 121.0(8) . . ?
C50 C49 Cl6 118.9(6) . . ?
C48 C49 Cl6 120.1(7) . . ?
C49 C50 C51 121.6(7) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C50 C51 C46 117.7(8) . . ?
C50 C51 C52 123.8(7) . . ?
C46 C51 C52 118.4(7) . . ?
N8 C52 C51 113.8(6) . . ?
N8 C52 H52A 108.8 . . ?
C51 C52 H52A 108.8 . . ?
N8 C52 H52B 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
N8 C53 C54 112.1(6) . . ?
N8 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
N8 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
N5 C54 C53 111.7(7) . . ?
N5 C54 H54A 109.3 . . ?
C53 C54 H54A 109.3 . . ?
N5 C54 H54B 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
H2WA O2W H2WB 108.3 . . ?
H3WA O3W H3WB 109.5 . . ?
O10 Cl7 O7 107.5(5) . . ?
O10 Cl7 O9 108.0(6) . . ?
O7 Cl7 O9 115.7(6) . . ?
O10 Cl7 O8 116.2(6) . . ?
O7 Cl7 O8 108.6(6) . . ?
O9 Cl7 O8 101.1(6) . . ?

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
O4 Dy1 O1 C1 9(3) . . . . ?
O6 Dy1 O1 C1 81(3) . . . . ?
O2 Dy1 O1 C1 -67(3) . . . . ?
O3 Dy1 O1 C1 -134(3) . . . . ?
O5 Dy1 O1 C1 149(3) . . . . ?
O1W Dy1 O1 C1 7(3) . . . . ?
O3 Fe1 O2 C10 143.3(5) . . . . ?
N4 Fe1 O2 C10 155.3(11) . . . . ?
N3 Fe1 O2 C10 45.8(5) . . . . ?
N1 Fe1 O2 C10 -33.0(6) . . . . ?
N2 Fe1 O2 C10 -105.3(5) . . . . ?
O3 Fe1 O2 Dy1 -15.9(2) . . . . ?
N4 Fe1 O2 Dy1 -3.9(13) . . . . ?
N3 Fe1 O2 Dy1 -113.4(3) . . . . ?
N1 Fe1 O2 Dy1 167.9(2) . . . . ?
N2 Fe1 O2 Dy1 95.5(2) . . . . ?
O4 Dy1 O2 C10 -46.8(7) . . . . ?
O1 Dy1 O2 C10 122.8(7) . . . . ?
O6 Dy1 O2 C10 39.7(9) . . . . ?
O3 Dy1 O2 C10 -138.0(7) . . . . ?
O5 Dy1 O2 C10 -155.7(6) . . . . ?
O1W Dy1 O2 C10 38.8(7) . . . . ?
O4 Dy1 O2 Fe1 105.5(2) . . . . ?
O1 Dy1 O2 Fe1 -84.9(2) . . . . ?
O6 Dy1 O2 Fe1 -168.0(3) . . . . ?
O3 Dy1 O2 Fe1 14.32(18) . . . . ?
O5 Dy1 O2 Fe1 -3.4(4) . . . . ?
O1W Dy1 O2 Fe1 -168.9(3) . . . . ?
O2 Fe1 O3 C19 -154.7(6) . . . . ?
N4 Fe1 O3 C19 27.6(6) . . . . ?
N3 Fe1 O3 C19 -68.0(6) . . . . ?
N1 Fe1 O3 C19 5.6(17) . . . . ?
N2 Fe1 O3 C19 129.3(6) . . . . ?
O2 Fe1 O3 Dy1 16.1(2) . . . . ?
N4 Fe1 O3 Dy1 -161.6(2) . . . . ?
N3 Fe1 O3 Dy1 102.7(3) . . . . ?
N1 Fe1 O3 Dy1 176.3(13) . . . . ?
N2 Fe1 O3 Dy1 -60.0(3) . . . . ?
O4 Dy1 O3 C19 59.7(7) . . . . ?
O1 Dy1 O3 C19 -126.8(7) . . . . ?
O6 Dy1 O3 C19 -24.2(8) . . . . ?
O2 Dy1 O3 C19 153.7(7) . . . . ?
O5 Dy1 O3 C19 -37.0(7) . . . . ?
O1W Dy1 O3 C19 148.9(7) . . . . ?
O4 Dy1 O3 Fe1 -109.4(2) . . . . ?
O1 Dy1 O3 Fe1 64.2(2) . . . . ?
O6 Dy1 O3 Fe1 166.8(2) . . . . ?
O2 Dy1 O3 Fe1 -15.3(2) . . . . ?
O5 Dy1 O3 Fe1 154.0(2) . . . . ?
O1W Dy1 O3 Fe1 -20.2(5) . . . . ?
O1 Dy1 O4 C28 24(3) . . . . ?
O6 Dy1 O4 C28 -50(3) . . . . ?
O2 Dy1 O4 C28 98(3) . . . . ?
O3 Dy1 O4 C28 167(3) . . . . ?
O5 Dy1 O4 C28 -116(3) . . . . ?
O1W Dy1 O4 C28 26(3) . . . . ?
N8 Fe2 O5 C37 -67.6(6) . . . . ?
N6 Fe2 O5 C37 142.8(5) . . . . ?
N7 Fe2 O5 C37 32.0(5) . . . . ?
O6 Fe2 O5 C37 -147.7(6) . . . . ?
N5 Fe2 O5 C37 46.4(10) . . . . ?
N8 Fe2 O5 Dy1 98.8(3) . . . . ?
N6 Fe2 O5 Dy1 -50.8(3) . . . . ?
N7 Fe2 O5 Dy1 -161.6(2) . . . . ?
O6 Fe2 O5 Dy1 18.7(2) . . . . ?
N5 Fe2 O5 Dy1 -147.2(7) . . . . ?
O4 Dy1 O5 C37 -133.9(6) . . . . ?
O1 Dy1 O5 C37 53.0(6) . . . . ?
O6 Dy1 O5 C37 145.6(6) . . . . ?
O2 Dy1 O5 C37 -25.7(7) . . . . ?
O3 Dy1 O5 C37 -42.7(6) . . . . ?
O1W Dy1 O5 C37 131.4(6) . . . . ?
O4 Dy1 O5 Fe2 61.7(2) . . . . ?
O1 Dy1 O5 Fe2 -111.4(2) . . . . ?
O6 Dy1 O5 Fe2 -18.8(2) . . . . ?
O2 Dy1 O5 Fe2 169.9(2) . . . . ?
O3 Dy1 O5 Fe2 152.9(2) . . . . ?
O1W Dy1 O5 Fe2 -33.0(4) . . . . ?
O5 Fe2 O6 C46 160.7(6) . . . . ?
N8 Fe2 O6 C46 51.0(5) . . . . ?
N6 Fe2 O6 C46 -87.7(5) . . . . ?
N7 Fe2 O6 C46 159.9(7) . . . . ?
N5 Fe2 O6 C46 -23.9(6) . . . . ?
O5 Fe2 O6 Dy1 -18.8(2) . . . . ?
N8 Fe2 O6 Dy1 -128.5(3) . . . . ?
N6 Fe2 O6 Dy1 92.7(2) . . . . ?
N7 Fe2 O6 Dy1 -19.7(8) . . . . ?
N5 Fe2 O6 Dy1 156.5(2) . . . . ?
O4 Dy1 O6 C46 97.3(8) . . . . ?
O1 Dy1 O6 C46 -72.4(8) . . . . ?
O2 Dy1 O6 C46 7.8(10) . . . . ?
O3 Dy1 O6 C46 -175.9(7) . . . . ?
O5 Dy1 O6 C46 -162.5(8) . . . . ?
O1W Dy1 O6 C46 8.6(8) . . . . ?
O4 Dy1 O6 Fe2 -83.4(2) . . . . ?
O1 Dy1 O6 Fe2 107.0(2) . . . . ?
O2 Dy1 O6 Fe2 -172.9(3) . . . . ?
O3 Dy1 O6 Fe2 3.4(4) . . . . ?
O5 Dy1 O6 Fe2 16.91(19) . . . . ?
O1W Dy1 O6 Fe2 -172.1(3) . . . . ?
O3 Fe1 N1 C27 28.8(16) . . . . ?
O2 Fe1 N1 C27 -171.9(5) . . . . ?
N4 Fe1 N1 C27 6.5(5) . . . . ?
N3 Fe1 N1 C27 103.9(5) . . . . ?
N2 Fe1 N1 C27 -97.4(5) . . . . ?
O3 Fe1 N1 C9 152.7(12) . . . . ?
O2 Fe1 N1 C9 -48.1(7) . . . . ?
N4 Fe1 N1 C9 130.3(7) . . . . ?
N3 Fe1 N1 C9 -132.2(7) . . . . ?
N2 Fe1 N1 C9 26.5(7) . . . . ?
O3 Fe1 N1 C18 -91.9(16) . . . . ?
O2 Fe1 N1 C18 67.4(6) . . . . ?
N4 Fe1 N1 C18 -114.2(6) . . . . ?
N3 Fe1 N1 C18 -16.8(6) . . . . ?
N2 Fe1 N1 C18 141.9(7) . . . . ?
O3 Fe1 N2 C8 -172.4(6) . . . . ?
O2 Fe1 N2 C8 112.0(7) . . . . ?
N4 Fe1 N2 C8 -79.1(7) . . . . ?
N3 Fe1 N2 C8 42.6(9) . . . . ?
N1 Fe1 N2 C8 -1.2(6) . . . . ?
O3 Fe1 N2 C7 -33.5(7) . . . . ?
O2 Fe1 N2 C7 -109.1(6) . . . . ?
N4 Fe1 N2 C7 59.8(7) . . . . ?
N3 Fe1 N2 C7 -178.5(6) . . . . ?
N1 Fe1 N2 C7 137.7(7) . . . . ?
O3 Fe1 N3 C17 159.4(6) . . . . ?
O2 Fe1 N3 C17 -121.1(6) . . . . ?
N4 Fe1 N3 C17 69.3(6) . . . . ?
N1 Fe1 N3 C17 -10.5(6) . . . . ?
N2 Fe1 N3 C17 -53.7(8) . . . . ?
O3 Fe1 N3 C16 -71.8(6) . . . . ?
O2 Fe1 N3 C16 7.7(6) . . . . ?
N4 Fe1 N3 C16 -161.9(6) . . . . ?
N1 Fe1 N3 C16 118.3(6) . . . . ?
N2 Fe1 N3 C16 75.1(8) . . . . ?
O3 Fe1 N4 C26 151.9(5) . . . . ?
O2 Fe1 N4 C26 140.1(11) . . . . ?
N3 Fe1 N4 C26 -111.1(5) . . . . ?
N1 Fe1 N4 C26 -32.1(5) . . . . ?
N2 Fe1 N4 C26 42.7(5) . . . . ?
O3 Fe1 N4 C25 29.2(5) . . . . ?
O2 Fe1 N4 C25 17.4(15) . . . . ?
N3 Fe1 N4 C25 126.2(5) . . . . ?
N1 Fe1 N4 C25 -154.7(5) . . . . ?
N2 Fe1 N4 C25 -79.9(5) . . . . ?
O5 Fe2 N5 C36 98.4(9) . . . . ?
N8 Fe2 N5 C36 -143.8(6) . . . . ?
N6 Fe2 N5 C36 -2.4(5) . . . . ?
N7 Fe2 N5 C36 113.2(6) . . . . ?
O6 Fe2 N5 C36 -65.6(6) . . . . ?
O5 Fe2 N5 C54 -140.4(7) . . . . ?
N8 Fe2 N5 C54 -22.6(5) . . . . ?
N6 Fe2 N5 C54 118.9(6) . . . . ?
N7 Fe2 N5 C54 -125.6(6) . . . . ?
O6 Fe2 N5 C54 55.6(6) . . . . ?
O5 Fe2 N5 C45 -21.1(10) . . . . ?
N8 Fe2 N5 C45 96.7(5) . . . . ?
N6 Fe2 N5 C45 -121.9(5) . . . . ?
N7 Fe2 N5 C45 -6.3(5) . . . . ?
O6 Fe2 N5 C45 174.9(4) . . . . ?
O5 Fe2 N6 C35 170.3(5) . . . . ?
N8 Fe2 N6 C35 33.1(6) . . . . ?
N7 Fe2 N6 C35 -96.7(5) . . . . ?
O6 Fe2 N6 C35 101.0(5) . . . . ?
N5 Fe2 N6 C35 -26.6(5) . . . . ?
O5 Fe2 N6 C34 -51.1(6) . . . . ?
N8 Fe2 N6 C34 171.7(5) . . . . ?
N7 Fe2 N6 C34 41.9(6) . . . . ?
O6 Fe2 N6 C34 -120.4(6) . . . . ?
N5 Fe2 N6 C34 112.0(6) . . . . ?
O5 Fe2 N7 C43 26.6(5) . . . . ?
N8 Fe2 N7 C43 134.1(5) . . . . ?
N6 Fe2 N7 C43 -79.6(5) . . . . ?
O6 Fe2 N7 C43 27.4(10) . . . . ?
N5 Fe2 N7 C43 -149.3(5) . . . . ?
O5 Fe2 N7 C44 152.2(5) . . . . ?
N8 Fe2 N7 C44 -100.2(5) . . . . ?
N6 Fe2 N7 C44 46.1(5) . . . . ?
O6 Fe2 N7 C44 153.1(6) . . . . ?
N5 Fe2 N7 C44 -23.6(5) . . . . ?
O5 Fe2 N8 C52 -68.4(6) . . . . ?
N6 Fe2 N8 C52 68.3(6) . . . . ?
N7 Fe2 N8 C52 -158.6(6) . . . . ?
O6 Fe2 N8 C52 4.2(6) . . . . ?
N5 Fe2 N8 C52 126.9(6) . . . . ?
O5 Fe2 N8 C53 161.6(5) . . . . ?
N6 Fe2 N8 C53 -61.7(7) . . . . ?
N7 Fe2 N8 C53 71.4(6) . . . . ?
O6 Fe2 N8 C53 -125.8(6) . . . . ?
N5 Fe2 N8 C53 -3.1(5) . . . . ?
Dy1 O1 C1 C2 -56(3) . . . . ?
Dy1 O1 C1 C6 123(3) . . . . ?
O1 C1 C2 C3 179.6(8) . . . . ?
C6 C1 C2 C3 0.9(14) . . . . ?
C1 C2 C3 C4 -1.2(15) . . . . ?
C2 C3 C4 C5 1.2(16) . . . . ?
C2 C3 C4 Cl1 -179.6(7) . . . . ?
C3 C4 C5 C6 -0.9(15) . . . . ?
Cl1 C4 C5 C6 179.9(7) . . . . ?
C4 C5 C6 C1 0.6(14) . . . . ?
C4 C5 C6 C7 179.8(9) . . . . ?
O1 C1 C6 C5 -179.3(8) . . . . ?
C2 C1 C6 C5 -0.7(13) . . . . ?
O1 C1 C6 C7 1.5(12) . . . . ?
C2 C1 C6 C7 -179.9(8) . . . . ?
C8 N2 C7 C6 -93.8(8) . . . . ?
Fe1 N2 C7 C6 126.3(6) . . . . ?
C5 C6 C7 N2 111.4(9) . . . . ?
C1 C6 C7 N2 -69.4(10) . . . . ?
C7 N2 C8 C9 -169.3(9) . . . . ?
Fe1 N2 C8 C9 -24.7(10) . . . . ?
N2 C8 C9 N1 50.0(11) . . . . ?
C27 N1 C9 C8 68.1(10) . . . . ?
C18 N1 C9 C8 -165.7(8) . . . . ?
Fe1 N1 C9 C8 -50.3(9) . . . . ?
Fe1 O2 C10 C15 -55.2(8) . . . . ?
Dy1 O2 C10 C15 94.3(9) . . . . ?
Fe1 O2 C10 C11 120.7(7) . . . . ?
Dy1 O2 C10 C11 -89.8(9) . . . . ?
O2 C10 C11 C12 -179.7(7) . . . . ?
C15 C10 C11 C12 -3.7(12) . . . . ?
C10 C11 C12 C13 2.6(12) . . . . ?
C11 C12 C13 C14 -0.4(12) . . . . ?
C11 C12 C13 Cl2 -179.1(6) . . . . ?
C12 C13 C14 C15 -0.7(13) . . . . ?
Cl2 C13 C14 C15 178.0(7) . . . . ?
C13 C14 C15 C10 -0.5(13) . . . . ?
C13 C14 C15 C16 179.5(8) . . . . ?
O2 C10 C15 C14 178.6(7) . . . . ?
C11 C10 C15 C14 2.6(12) . . . . ?
O2 C10 C15 C16 -1.4(11) . . . . ?
C11 C10 C15 C16 -177.4(7) . . . . ?
C17 N3 C16 C15 69.3(9) . . . . ?
Fe1 N3 C16 C15 -56.6(9) . . . . ?
C14 C15 C16 N3 -114.3(9) . . . . ?
C10 C15 C16 N3 65.7(10) . . . . ?
C16 N3 C17 C18 -90.9(10) . . . . ?
Fe1 N3 C17 C18 36.3(10) . . . . ?
C27 N1 C18 C17 -76.2(9) . . . . ?
C9 N1 C18 C17 155.8(8) . . . . ?
Fe1 N1 C18 C17 40.8(9) . . . . ?
N3 C17 C18 N1 -53.1(11) . . . . ?
Fe1 O3 C19 C20 128.8(6) . . . . ?
Dy1 O3 C19 C20 -38.9(10) . . . . ?
Fe1 O3 C19 C24 -49.9(9) . . . . ?
Dy1 O3 C19 C24 142.4(6) . . . . ?
O3 C19 C20 C21 176.3(7) . . . . ?
C24 C19 C20 C21 -4.9(11) . . . . ?
C19 C20 C21 C22 -0.3(12) . . . . ?
C20 C21 C22 C23 4.6(13) . . . . ?
C20 C21 C22 Cl3 -176.7(6) . . . . ?
C21 C22 C23 C24 -3.4(13) . . . . ?
Cl3 C22 C23 C24 177.9(6) . . . . ?
C22 C23 C24 C19 -2.2(12) . . . . ?
C22 C23 C24 C25 176.1(8) . . . . ?
O3 C19 C24 C23 -175.1(7) . . . . ?
C20 C19 C24 C23 6.1(11) . . . . ?
O3 C19 C24 C25 6.7(11) . . . . ?
C20 C19 C24 C25 -172.1(7) . . . . ?
C26 N4 C25 C24 173.2(7) . . . . ?
Fe1 N4 C25 C24 -68.9(7) . . . . ?
C23 C24 C25 N4 -120.1(8) . . . . ?
C19 C24 C25 N4 58.1(9) . . . . ?
C25 N4 C26 C27 173.7(7) . . . . ?
Fe1 N4 C26 C27 52.1(7) . . . . ?
C9 N1 C27 C26 -97.9(9) . . . . ?
C18 N1 C27 C26 138.2(7) . . . . ?
Fe1 N1 C27 C26 20.7(8) . . . . ?
N4 C26 C27 N1 -50.6(9) . . . . ?
Dy1 O4 C28 C29 -70(3) . . . . ?
Dy1 O4 C28 C33 110(3) . . . . ?
O4 C28 C29 C30 179.4(10) . . . . ?
C33 C28 C29 C30 -0.5(16) . . . . ?
C28 C29 C30 C31 3.1(18) . . . . ?
C29 C30 C31 C32 -4.5(19) . . . . ?
C29 C30 C31 Cl4 176.8(9) . . . . ?
C30 C31 C32 C33 3.2(19) . . . . ?
Cl4 C31 C32 C33 -178.1(8) . . . . ?
C31 C32 C33 C28 -0.5(16) . . . . ?
C31 C32 C33 C34 -174.1(10) . . . . ?
O4 C28 C33 C32 179.2(8) . . . . ?
C29 C28 C33 C32 -0.8(14) . . . . ?
O4 C28 C33 C34 -7.0(13) . . . . ?
C29 C28 C33 C34 173.0(9) . . . . ?
C35 N6 C34 C33 -85.7(8) . . . . ?
Fe2 N6 C34 C33 137.6(6) . . . . ?
C32 C33 C34 N6 113.4(9) . . . . ?
C28 C33 C34 N6 -60.3(10) . . . . ?
C34 N6 C35 C36 -90.4(8) . . . . ?
Fe2 N6 C35 C36 52.1(7) . . . . ?
C54 N5 C36 C35 -85.0(8) . . . . ?
C45 N5 C36 C35 148.8(6) . . . . ?
Fe2 N5 C36 C35 30.3(8) . . . . ?
N6 C35 C36 N5 -55.2(8) . . . . ?
Fe2 O5 C37 C38 122.3(6) . . . . ?
Dy1 O5 C37 C38 -40.5(9) . . . . ?
Fe2 O5 C37 C42 -54.1(9) . . . . ?
Dy1 O5 C37 C42 143.1(6) . . . . ?
O5 C37 C38 C39 -179.2(7) . . . . ?
C42 C37 C38 C39 -2.7(11) . . . . ?
C37 C38 C39 C40 -0.2(13) . . . . ?
C38 C39 C40 C41 2.3(14) . . . . ?
C38 C39 C40 Cl5 178.6(7) . . . . ?
C39 C40 C41 C42 -1.4(15) . . . . ?
Cl5 C40 C41 C42 -177.7(7) . . . . ?
C40 C41 C42 C37 -1.5(13) . . . . ?
C40 C41 C42 C43 171.9(8) . . . . ?
O5 C37 C42 C41 180.0(7) . . . . ?
C38 C37 C42 C41 3.5(11) . . . . ?
O5 C37 C42 C43 6.4(11) . . . . ?
C38 C37 C42 C43 -170.1(7) . . . . ?
C44 N7 C43 C42 166.4(7) . . . . ?
Fe2 N7 C43 C42 -69.9(7) . . . . ?
C41 C42 C43 N7 -112.3(9) . . . . ?
C37 C42 C43 N7 61.1(10) . . . . ?
C43 N7 C44 C45 175.4(7) . . . . ?
Fe2 N7 C44 C45 50.5(7) . . . . ?
C36 N5 C45 C44 -84.6(7) . . . . ?
C54 N5 C45 C44 148.7(6) . . . . ?
Fe2 N5 C45 C44 34.9(7) . . . . ?
N7 C44 C45 N5 -57.8(9) . . . . ?
Fe2 O6 C46 C47 121.3(7) . . . . ?
Dy1 O6 C46 C47 -59.3(11) . . . . ?
Fe2 O6 C46 C51 -57.6(8) . . . . ?
Dy1 O6 C46 C51 121.7(8) . . . . ?
O6 C46 C47 C48 178.6(7) . . . . ?
C51 C46 C47 C48 -2.5(11) . . . . ?
C46 C47 C48 C49 0.3(12) . . . . ?
C47 C48 C49 C50 2.8(13) . . . . ?
C47 C48 C49 Cl6 -174.5(6) . . . . ?
C48 C49 C50 C51 -3.5(13) . . . . ?
Cl6 C49 C50 C51 173.8(6) . . . . ?
C49 C50 C51 C46 1.2(11) . . . . ?
C49 C50 C51 C52 -175.7(8) . . . . ?
O6 C46 C51 C50 -179.2(6) . . . . ?
C47 C46 C51 C50 1.8(11) . . . . ?
O6 C46 C51 C52 -2.2(10) . . . . ?
C47 C46 C51 C52 178.9(7) . . . . ?
C53 N8 C52 C51 74.5(8) . . . . ?
Fe2 N8 C52 C51 -54.6(8) . . . . ?
C50 C51 C52 N8 -116.4(8) . . . . ?
C46 C51 C52 N8 66.7(9) . . . . ?
C52 N8 C53 C54 -101.7(8) . . . . ?
Fe2 N8 C53 C54 29.2(9) . . . . ?
C36 N5 C54 C53 164.5(7) . . . . ?
C45 N5 C54 C53 -70.8(8) . . . . ?
Fe2 N5 C54 C53 45.6(8) . . . . ?
N8 C53 C54 N5 -52.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.139
####################################################################### 
# 
# 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_omplex2
_audit_block_doi                 10.5517/cc11v489
_database_code_depnum_ccdc_archive 'CCDC 978430'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201407799 2014
_audit_update_record             
;
2013-12-23 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H66 Cl7 Fe2 N8 O13 Y'
_chemical_formula_weight         1483.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   21.9285(3)
_cell_length_b                   15.6773(2)
_cell_length_c                   36.6317(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12593.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5706
_cell_measurement_theta_min      3.1410
_cell_measurement_theta_max      60.1800

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6080
_exptl_absorpt_coefficient_mu    8.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2927
_exptl_absorpt_correction_T_max  0.4964
_exptl_absorpt_process_details   
;
'Fri Aug 09 15:34:32 2013'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0855
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21106
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         61.12
_reflns_number_total             9422
_reflns_number_gt                7087
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
'Fri Aug 09 15:34:32 2013'
;
_computing_cell_refinement       
;
'Fri Aug 09 15:34:32 2013'
;
_computing_data_reduction        
;
'Fri Aug 09 15:34:32 2013'
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0731P)²+20.5757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9422
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.51382(2) 0.13680(3) 0.109646(13) 0.02790(14) Uani 1 1 d . . .
Fe1 Fe 0.65388(4) 0.04528(5) 0.13385(2) 0.0303(2) Uani 1 1 d . . .
Fe2 Fe 0.39292(3) 0.25722(5) 0.15048(2) 0.0252(2) Uani 1 1 d . . .
Cl1 Cl 0.40566(8) -0.35153(11) 0.10898(7) 0.0734(6) Uani 1 1 d . . .
Cl2 Cl 0.73986(7) 0.07017(10) -0.05106(4) 0.0463(4) Uani 1 1 d . . .
Cl3 Cl 0.64013(9) 0.34708(12) 0.28185(5) 0.0667(5) Uani 1 1 d . . .
Cl4 Cl 0.57959(11) 0.59322(17) 0.01766(10) 0.1257(13) Uani 1 1 d . . .
Cl5 Cl 0.48133(12) 0.03872(13) 0.31191(5) 0.0800(6) Uani 1 1 d . . .
Cl6 Cl 0.22205(7) 0.15688(11) -0.00900(5) 0.0561(4) Uani 1 1 d . . .
O1 O 0.48395(17) 0.0056(2) 0.11758(10) 0.0366(9) Uani 1 1 d . . .
O2 O 0.60123(15) 0.0701(2) 0.08578(10) 0.0323(9) Uani 1 1 d . . .
O3 O 0.59277(15) 0.1321(2) 0.15351(10) 0.0309(8) Uani 1 1 d . . .
O4 O 0.53984(16) 0.2637(2) 0.09030(11) 0.0361(9) Uani 1 1 d . . .
O5 O 0.46568(15) 0.1807(2) 0.16421(9) 0.0276(8) Uani 1 1 d . . .
O6 O 0.41525(15) 0.1843(2) 0.09979(9) 0.0294(8) Uani 1 1 d . . .
O1W O 0.4908(2) 0.0992(4) 0.04571(12) 0.0644(14) Uani 1 1 d . . .
H1WA H 0.5162 0.1236 0.0320 0.077 Uiso 1 1 d R . .
H1WB H 0.4932 0.0458 0.0430 0.077 Uiso 1 1 d R . .
N1 N 0.7309(2) -0.0436(3) 0.12085(15) 0.0424(12) Uani 1 1 d . . .
N2 N 0.6064(2) -0.0822(3) 0.12814(13) 0.0365(11) Uani 1 1 d . . .
H2N H 0.5854 -0.0752 0.1063 0.044 Uiso 1 1 calc R . .
N3 N 0.7217(2) 0.1376(3) 0.11340(13) 0.0394(12) Uani 1 1 d . . .
H3N H 0.7264 0.1785 0.1316 0.047 Uiso 1 1 calc R . .
N4 N 0.69294(19) 0.0335(3) 0.18817(12) 0.0321(11) Uani 1 1 d . . .
H4N H 0.7250 0.0721 0.1904 0.038 Uiso 1 1 calc R . .
N5 N 0.31794(19) 0.3630(3) 0.15062(12) 0.0312(10) Uani 1 1 d . . .
N6 N 0.42912(19) 0.3537(3) 0.11311(12) 0.0277(10) Uani 1 1 d . . .
H6N H 0.4423 0.3207 0.0936 0.033 Uiso 1 1 calc R . .
N7 N 0.39428(19) 0.3039(3) 0.20734(12) 0.0291(10) Uani 1 1 d . . .
H7N H 0.3678 0.2699 0.2208 0.035 Uiso 1 1 calc R . .
N8 N 0.31046(19) 0.1789(3) 0.15168(12) 0.0301(10) Uani 1 1 d . . .
H8N H 0.3120 0.1488 0.1736 0.036 Uiso 1 1 calc R . .
C1 C 0.4660(2) -0.0741(4) 0.11586(15) 0.0332(13) Uani 1 1 d . . .
C2 C 0.4129(3) -0.0981(4) 0.09713(17) 0.0400(14) Uani 1 1 d . . .
H2 H 0.3889 -0.0552 0.0858 0.048 Uiso 1 1 calc R . .
C3 C 0.3945(3) -0.1823(4) 0.09473(19) 0.0476(17) Uani 1 1 d . . .
H3 H 0.3587 -0.1972 0.0816 0.057 Uiso 1 1 calc R . .
C4 C 0.4292(3) -0.2446(4) 0.11171(19) 0.0469(16) Uani 1 1 d . . .
C5 C 0.4812(3) -0.2239(4) 0.13069(18) 0.0426(15) Uani 1 1 d . . .
H5 H 0.5042 -0.2675 0.1423 0.051 Uiso 1 1 calc R . .
C6 C 0.5004(2) -0.1395(4) 0.13292(16) 0.0363(13) Uani 1 1 d . . .
C7 C 0.5572(3) -0.1135(4) 0.15277(17) 0.0395(14) Uani 1 1 d . . .
H7A H 0.5468 -0.0679 0.1704 0.047 Uiso 1 1 calc R . .
H7B H 0.5727 -0.1629 0.1668 0.047 Uiso 1 1 calc R . .
C8 C 0.6495(3) -0.1521(4) 0.1187(2) 0.0490(17) Uani 1 1 d . . .
H8A H 0.6614 -0.1832 0.1412 0.059 Uiso 1 1 calc R . .
H8B H 0.6293 -0.1930 0.1020 0.059 Uiso 1 1 calc R . .
C9 C 0.7048(3) -0.1165(4) 0.1008(2) 0.0505(17) Uani 1 1 d . . .
H9A H 0.7360 -0.1619 0.0988 0.061 Uiso 1 1 calc R . .
H9B H 0.6941 -0.0981 0.0758 0.061 Uiso 1 1 calc R . .
C10 C 0.6327(2) 0.0697(3) 0.05450(14) 0.0308(13) Uani 1 1 d . . .
C11 C 0.6177(2) 0.0133(4) 0.02586(15) 0.0327(13) Uani 1 1 d . . .
H11 H 0.5846 -0.0251 0.0288 0.039 Uiso 1 1 calc R . .
C12 C 0.6502(2) 0.0130(4) -0.00628(15) 0.0332(13) Uani 1 1 d . . .
H12 H 0.6394 -0.0247 -0.0255 0.040 Uiso 1 1 calc R . .
C13 C 0.6985(2) 0.0680(3) -0.01009(15) 0.0326(13) Uani 1 1 d . . .
C14 C 0.6831(3) 0.1242(3) 0.04995(16) 0.0340(13) Uani 1 1 d . . .
C15 C 0.7155(3) 0.1220(4) 0.01735(16) 0.0369(14) Uani 1 1 d . . .
H15A H 0.7498 0.1583 0.0141 0.044 Uiso 1 1 calc R . .
C16 C 0.7004(3) 0.1835(4) 0.08043(16) 0.0430(15) Uani 1 1 d . . .
H16A H 0.7330 0.2222 0.0719 0.052 Uiso 1 1 calc R . .
H16B H 0.6646 0.2189 0.0869 0.052 Uiso 1 1 calc R . .
C17 C 0.7817(3) 0.0953(4) 0.10920(18) 0.0478(16) Uani 1 1 d . . .
H17A H 0.8040 0.0972 0.1327 0.057 Uiso 1 1 calc R . .
H17B H 0.8063 0.1264 0.0908 0.057 Uiso 1 1 calc R . .
C18 C 0.7741(3) 0.0026(4) 0.09725(19) 0.0485(16) Uani 1 1 d . . .
H18A H 0.7592 0.0011 0.0717 0.058 Uiso 1 1 calc R . .
H18B H 0.8142 -0.0263 0.0980 0.058 Uiso 1 1 calc R . .
C19 C 0.6071(2) 0.1820(3) 0.18221(14) 0.0274(12) Uani 1 1 d . . .
C20 C 0.6007(2) 0.2695(3) 0.18034(16) 0.0313(12) Uani 1 1 d . . .
H20 H 0.5884 0.2948 0.1580 0.038 Uiso 1 1 calc R . .
C21 C 0.6119(2) 0.3214(4) 0.21023(17) 0.0386(14) Uani 1 1 d . . .
H21 H 0.6074 0.3815 0.2083 0.046 Uiso 1 1 calc R . .
C22 C 0.6294(3) 0.2848(4) 0.24254(17) 0.0428(15) Uani 1 1 d . . .
C23 C 0.6400(2) 0.1980(4) 0.24469(17) 0.0388(14) Uani 1 1 d . . .
H23 H 0.6542 0.1740 0.2669 0.047 Uiso 1 1 calc R . .
C24 C 0.6300(2) 0.1457(3) 0.21486(15) 0.0312(12) Uani 1 1 d . . .
C25 C 0.6466(3) 0.0529(4) 0.21652(16) 0.0354(13) Uani 1 1 d . . .
H25A H 0.6631 0.0391 0.2410 0.042 Uiso 1 1 calc R . .
H25B H 0.6098 0.0177 0.2124 0.042 Uiso 1 1 calc R . .
C26 C 0.7178(3) -0.0538(4) 0.18920(18) 0.0418(15) Uani 1 1 d . . .
H26A H 0.6841 -0.0958 0.1885 0.050 Uiso 1 1 calc R . .
H26B H 0.7410 -0.0625 0.2121 0.050 Uiso 1 1 calc R . .
C27 C 0.7597(3) -0.0669(4) 0.15639(18) 0.0458(16) Uani 1 1 d . . .
H27A H 0.7969 -0.0321 0.1598 0.055 Uiso 1 1 calc R . .
H27B H 0.7722 -0.1275 0.1555 0.055 Uiso 1 1 calc R . .
C28 C 0.5487(2) 0.3374(4) 0.07327(17) 0.0397(15) Uani 1 1 d . . .
C29 C 0.5802(3) 0.3437(5) 0.0405(2) 0.057(2) Uani 1 1 d . . .
H29 H 0.5965 0.2935 0.0298 0.069 Uiso 1 1 calc R . .
C30 C 0.5884(3) 0.4214(5) 0.0230(2) 0.074(3) Uani 1 1 d . . .
H30 H 0.6092 0.4240 0.0002 0.089 Uiso 1 1 calc R . .
C31 C 0.5664(3) 0.4940(5) 0.0387(2) 0.070(3) Uani 1 1 d . . .
C32 C 0.5343(3) 0.4914(4) 0.0711(2) 0.0556(19) Uani 1 1 d . . .
H32 H 0.5190 0.5426 0.0815 0.067 Uiso 1 1 calc R . .
C33 C 0.5243(2) 0.4135(4) 0.08836(17) 0.0389(14) Uani 1 1 d . . .
C34 C 0.4842(2) 0.4062(4) 0.12130(16) 0.0358(13) Uani 1 1 d . . .
H34A H 0.5073 0.3796 0.1415 0.043 Uiso 1 1 calc R . .
H34B H 0.4714 0.4638 0.1293 0.043 Uiso 1 1 calc R . .
C35 C 0.3785(2) 0.4026(4) 0.09673(15) 0.0304(12) Uani 1 1 d . . .
H35A H 0.3549 0.3658 0.0799 0.037 Uiso 1 1 calc R . .
H35B H 0.3947 0.4515 0.0827 0.037 Uiso 1 1 calc R . .
C36 C 0.3378(2) 0.4342(3) 0.12703(15) 0.0327(13) Uani 1 1 d . . .
H36A H 0.3601 0.4767 0.1419 0.039 Uiso 1 1 calc R . .
H36B H 0.3016 0.4626 0.1164 0.039 Uiso 1 1 calc R . .
C37 C 0.4696(2) 0.1489(3) 0.19822(15) 0.0288(12) Uani 1 1 d . . .
C38 C 0.4728(2) 0.0610(3) 0.20387(16) 0.0335(13) Uani 1 1 d . . .
H38 H 0.4720 0.0239 0.1833 0.040 Uiso 1 1 calc R . .
C39 C 0.4769(3) 0.0261(4) 0.23859(17) 0.0408(15) Uani 1 1 d . . .
H39 H 0.4792 -0.0339 0.2420 0.049 Uiso 1 1 calc R . .
C40 C 0.4777(3) 0.0803(4) 0.26764(17) 0.0508(17) Uani 1 1 d . . .
C41 C 0.4733(3) 0.1676(4) 0.26345(17) 0.0441(15) Uani 1 1 d . . .
H41 H 0.4734 0.2037 0.2843 0.053 Uiso 1 1 calc R . .
C42 C 0.4688(2) 0.2029(4) 0.22863(15) 0.0307(12) Uani 1 1 d . . .
C43 C 0.4554(2) 0.2957(3) 0.22384(15) 0.0315(12) Uani 1 1 d . . .
H43A H 0.4564 0.3250 0.2478 0.038 Uiso 1 1 calc R . .
H43B H 0.4864 0.3222 0.2078 0.038 Uiso 1 1 calc R . .
C44 C 0.3705(2) 0.3917(4) 0.20837(15) 0.0330(13) Uani 1 1 d . . .
H44A H 0.3995 0.4310 0.1963 0.040 Uiso 1 1 calc R . .
H44B H 0.3651 0.4103 0.2340 0.040 Uiso 1 1 calc R . .
C45 C 0.3097(2) 0.3934(4) 0.18865(15) 0.0345(13) Uani 1 1 d . . .
H45A H 0.2802 0.3563 0.2015 0.041 Uiso 1 1 calc R . .
H45B H 0.2934 0.4522 0.1885 0.041 Uiso 1 1 calc R . .
C46 C 0.3714(2) 0.1821(3) 0.07506(14) 0.0270(12) Uani 1 1 d . . .
C47 C 0.3793(2) 0.2137(3) 0.03955(15) 0.0321(13) Uani 1 1 d . . .
H47 H 0.4169 0.2396 0.0330 0.039 Uiso 1 1 calc R . .
C48 C 0.3332(3) 0.2079(4) 0.01403(16) 0.0353(13) Uani 1 1 d . . .
H48 H 0.3393 0.2285 -0.0101 0.042 Uiso 1 1 calc R . .
C49 C 0.2786(3) 0.1722(4) 0.02374(16) 0.0383(14) Uani 1 1 d . . .
C50 C 0.2681(2) 0.1443(4) 0.05882(16) 0.0366(14) Uani 1 1 d . . .
H50 H 0.2291 0.1223 0.0653 0.044 Uiso 1 1 calc R . .
C51 C 0.3140(2) 0.1481(3) 0.08469(15) 0.0301(12) Uani 1 1 d . . .
C52 C 0.3070(3) 0.1131(4) 0.12241(16) 0.0358(13) Uani 1 1 d . . .
H52A H 0.2671 0.0836 0.1242 0.043 Uiso 1 1 calc R . .
H52B H 0.3393 0.0701 0.1266 0.043 Uiso 1 1 calc R . .
C53 C 0.2550(2) 0.2332(4) 0.15397(16) 0.0371(13) Uani 1 1 d . . .
H53A H 0.2440 0.2414 0.1800 0.044 Uiso 1 1 calc R . .
H53B H 0.2207 0.2033 0.1419 0.044 Uiso 1 1 calc R . .
C54 C 0.2636(2) 0.3194(4) 0.13628(16) 0.0333(13) Uani 1 1 d . . .
H54A H 0.2678 0.3121 0.1096 0.040 Uiso 1 1 calc R . .
H54B H 0.2271 0.3551 0.1409 0.040 Uiso 1 1 calc R . .
O2W O 0.3088(3) 0.0586(3) 0.21364(13) 0.0770(16) Uani 1 1 d . . .
H2WA H 0.3210 0.0077 0.2150 0.092 Uiso 1 1 d R . .
H2WB H 0.3073 0.0788 0.2350 0.092 Uiso 1 1 d R . .
O3W O 0.4955(5) -0.1716(12) 0.0240(2) 0.275(9) Uani 1 1 d . . .
H3WA H 0.5110 -0.1826 0.0035 0.330 Uiso 1 1 d R . .
H3WB H 0.5154 -0.1970 0.0404 0.330 Uiso 1 1 d R . .
Cl7 Cl 0.80555(8) 0.20824(13) 0.21169(6) 0.0660(5) Uani 1 1 d . . .
O7 O 0.7635(2) 0.2308(3) 0.18391(12) 0.0575(12) Uani 1 1 d . . .
O8 O 0.8605(3) 0.2544(5) 0.2053(2) 0.110(2) Uani 1 1 d . . .
O9 O 0.7886(3) 0.2343(5) 0.24650(16) 0.106(2) Uani 1 1 d . . .
O10 O 0.8119(3) 0.1205(3) 0.21164(15) 0.0757(16) 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
Y1 O1 2.178(4) . ?
Y1 O4 2.187(4) . ?
Y1 O6 2.315(3) . ?
Y1 O2 2.352(3) . ?
Y1 O5 2.363(3) . ?
Y1 O3 2.363(3) . ?
Y1 O1W 2.467(4) . ?
Y1 Fe1 3.5039(9) . ?
Fe1 O3 2.041(4) . ?
Fe1 O2 2.142(4) . ?
Fe1 N4 2.174(4) . ?
Fe1 N3 2.206(5) . ?
Fe1 N1 2.240(5) . ?
Fe1 N2 2.263(5) . ?
Fe2 O5 2.059(3) . ?
Fe2 N8 2.186(4) . ?
Fe2 N6 2.189(4) . ?
Fe2 N7 2.208(4) . ?
Fe2 O6 2.235(3) . ?
Fe2 N5 2.335(4) . ?
Cl1 C4 1.757(6) . ?
Cl2 C13 1.754(5) . ?
Cl3 C22 1.756(6) . ?
Cl4 C31 1.759(7) . ?
Cl5 C40 1.750(6) . ?
Cl6 C49 1.743(6) . ?
O1 C1 1.312(7) . ?
O2 C10 1.338(6) . ?
O3 C19 1.347(6) . ?
O4 C28 1.328(7) . ?
O5 C37 1.345(6) . ?
O6 C46 1.322(6) . ?
O1W H1WA 0.8436 . ?
O1W H1WB 0.8441 . ?
N1 C18 1.473(8) . ?
N1 C9 1.474(8) . ?
N1 C27 1.492(8) . ?
N2 C8 1.488(7) . ?
N2 C7 1.489(7) . ?
N2 H2N 0.9300 . ?
N3 C16 1.481(8) . ?
N3 C17 1.482(8) . ?
N3 H3N 0.9300 . ?
N4 C26 1.474(7) . ?
N4 C25 1.484(7) . ?
N4 H4N 0.9300 . ?
N5 C54 1.470(7) . ?
N5 C36 1.477(7) . ?
N5 C45 1.483(7) . ?
N6 C35 1.477(7) . ?
N6 C34 1.491(7) . ?
N6 H6N 0.9300 . ?
N7 C44 1.472(7) . ?
N7 C43 1.475(7) . ?
N7 H7N 0.9300 . ?
N8 C53 1.487(7) . ?
N8 C52 1.490(7) . ?
N8 H8N 0.9300 . ?
C1 C2 1.402(8) . ?
C1 C6 1.419(8) . ?
C2 C3 1.383(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(9) . ?
C5 C6 1.391(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.499(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.487(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C14 1.407(8) . ?
C10 C11 1.411(8) . ?
C11 C12 1.376(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(8) . ?
C12 H12 0.9500 . ?
C13 C15 1.367(8) . ?
C14 C15 1.390(8) . ?
C14 C16 1.500(8) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.527(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.381(8) . ?
C19 C24 1.417(8) . ?
C20 C21 1.386(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(9) . ?
C23 C24 1.383(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.501(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.526(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.387(9) . ?
C28 C33 1.420(9) . ?
C29 C30 1.390(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.364(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(11) . ?
C32 C33 1.393(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.498(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.507(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.396(8) . ?
C37 C42 1.399(8) . ?
C38 C39 1.387(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.362(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(9) . ?
C41 C42 1.394(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.494(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.515(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.403(8) . ?
C46 C51 1.412(7) . ?
C47 C48 1.380(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.367(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(8) . ?
C50 C51 1.384(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.495(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.512(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O2W H2WA 0.8442 . ?
O2W H2WB 0.8432 . ?
O3W H3WA 0.8427 . ?
O3W H3WB 0.8439 . ?
Cl7 O10 1.383(5) . ?
Cl7 O9 1.390(6) . ?
Cl7 O7 1.418(4) . ?
Cl7 O8 1.425(6) . ?

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 Y1 O4 168.64(15) . . ?
O1 Y1 O6 92.51(13) . . ?
O4 Y1 O6 84.28(13) . . ?
O1 Y1 O2 82.82(13) . . ?
O4 Y1 O2 94.08(13) . . ?
O6 Y1 O2 147.80(12) . . ?
O1 Y1 O5 91.60(13) . . ?
O4 Y1 O5 97.22(13) . . ?
O6 Y1 O5 67.72(12) . . ?
O2 Y1 O5 143.91(12) . . ?
O1 Y1 O3 95.75(13) . . ?
O4 Y1 O3 93.31(13) . . ?
O6 Y1 O3 143.15(12) . . ?
O2 Y1 O3 69.01(12) . . ?
O5 Y1 O3 76.19(12) . . ?
O1 Y1 O1W 80.76(17) . . ?
O4 Y1 O1W 87.89(17) . . ?
O6 Y1 O1W 74.82(13) . . ?
O2 Y1 O1W 72.98(13) . . ?
O5 Y1 O1W 141.38(13) . . ?
O3 Y1 O1W 141.97(13) . . ?
O1 Y1 Fe1 80.98(10) . . ?
O4 Y1 Fe1 103.05(9) . . ?
O6 Y1 Fe1 171.81(9) . . ?
O2 Y1 Fe1 36.65(9) . . ?
O5 Y1 Fe1 107.27(8) . . ?
O3 Y1 Fe1 34.21(8) . . ?
O1W Y1 Fe1 108.75(10) . . ?
O3 Fe1 O2 79.33(14) . . ?
O3 Fe1 N4 89.57(16) . . ?
O2 Fe1 N4 168.66(15) . . ?
O3 Fe1 N3 97.18(17) . . ?
O2 Fe1 N3 87.99(16) . . ?
N4 Fe1 N3 95.79(17) . . ?
O3 Fe1 N1 169.89(17) . . ?
O2 Fe1 N1 110.15(17) . . ?
N4 Fe1 N1 81.07(18) . . ?
N3 Fe1 N1 80.09(18) . . ?
O3 Fe1 N2 108.62(15) . . ?
O2 Fe1 N2 80.58(16) . . ?
N4 Fe1 N2 101.01(18) . . ?
N3 Fe1 N2 149.09(18) . . ?
N1 Fe1 N2 77.16(16) . . ?
O3 Fe1 Y1 40.60(10) . . ?
O2 Fe1 Y1 40.96(9) . . ?
N4 Fe1 Y1 127.71(12) . . ?
N3 Fe1 Y1 103.67(13) . . ?
N1 Fe1 Y1 149.48(14) . . ?
N2 Fe1 Y1 86.26(11) . . ?
O5 Fe2 N8 107.98(16) . . ?
O5 Fe2 N6 105.93(14) . . ?
N8 Fe2 N6 134.49(16) . . ?
O5 Fe2 N7 87.26(15) . . ?
N8 Fe2 N7 100.28(16) . . ?
N6 Fe2 N7 110.84(16) . . ?
O5 Fe2 O6 74.64(13) . . ?
N8 Fe2 O6 84.87(15) . . ?
N6 Fe2 O6 75.80(15) . . ?
N7 Fe2 O6 161.88(14) . . ?
O5 Fe2 N5 163.53(15) . . ?
N8 Fe2 N5 79.43(16) . . ?
N6 Fe2 N5 76.46(16) . . ?
N7 Fe2 N5 76.82(15) . . ?
O6 Fe2 N5 121.29(14) . . ?
C1 O1 Y1 169.6(4) . . ?
C10 O2 Fe1 115.1(3) . . ?
C10 O2 Y1 137.8(3) . . ?
Fe1 O2 Y1 102.38(14) . . ?
C19 O3 Fe1 120.6(3) . . ?
C19 O3 Y1 133.1(3) . . ?
Fe1 O3 Y1 105.19(15) . . ?
C28 O4 Y1 169.2(4) . . ?
C37 O5 Fe2 119.5(3) . . ?
C37 O5 Y1 130.3(3) . . ?
Fe2 O5 Y1 108.02(15) . . ?
C46 O6 Fe2 115.1(3) . . ?
C46 O6 Y1 141.0(3) . . ?
Fe2 O6 Y1 103.87(14) . . ?
Y1 O1W H1WA 108.9 . . ?
Y1 O1W H1WB 109.7 . . ?
H1WA O1W H1WB 109.8 . . ?
C18 N1 C9 109.8(5) . . ?
C18 N1 C27 111.1(5) . . ?
C9 N1 C27 114.1(5) . . ?
C18 N1 Fe1 107.7(4) . . ?
C9 N1 Fe1 107.2(3) . . ?
C27 N1 Fe1 106.6(3) . . ?
C8 N2 C7 111.0(5) . . ?
C8 N2 Fe1 112.3(3) . . ?
C7 N2 Fe1 124.6(4) . . ?
C8 N2 H2N 101.7 . . ?
C7 N2 H2N 101.7 . . ?
Fe1 N2 H2N 101.7 . . ?
C16 N3 C17 114.4(5) . . ?
C16 N3 Fe1 112.5(3) . . ?
C17 N3 Fe1 109.9(4) . . ?
C16 N3 H3N 106.5 . . ?
C17 N3 H3N 106.5 . . ?
Fe1 N3 H3N 106.5 . . ?
C26 N4 C25 115.2(4) . . ?
C26 N4 Fe1 104.4(4) . . ?
C25 N4 Fe1 110.7(3) . . ?
C26 N4 H4N 108.8 . . ?
C25 N4 H4N 108.8 . . ?
Fe1 N4 H4N 108.8 . . ?
C54 N5 C36 112.4(4) . . ?
C54 N5 C45 112.7(4) . . ?
C36 N5 C45 110.0(4) . . ?
C54 N5 Fe2 103.9(3) . . ?
C36 N5 Fe2 109.1(3) . . ?
C45 N5 Fe2 108.4(3) . . ?
C35 N6 C34 113.9(4) . . ?
C35 N6 Fe2 109.9(3) . . ?
C34 N6 Fe2 123.3(3) . . ?
C35 N6 H6N 102.1 . . ?
C34 N6 H6N 102.1 . . ?
Fe2 N6 H6N 102.1 . . ?
C44 N7 C43 113.2(4) . . ?
C44 N7 Fe2 109.2(3) . . ?
C43 N7 Fe2 111.7(3) . . ?
C44 N7 H7N 107.5 . . ?
C43 N7 H7N 107.5 . . ?
Fe2 N7 H7N 107.5 . . ?
C53 N8 C52 113.2(4) . . ?
C53 N8 Fe2 110.9(3) . . ?
C52 N8 Fe2 114.6(3) . . ?
C53 N8 H8N 105.8 . . ?
C52 N8 H8N 105.8 . . ?
Fe2 N8 H8N 105.8 . . ?
O1 C1 C2 121.9(5) . . ?
O1 C1 C6 120.5(5) . . ?
C2 C1 C6 117.6(5) . . ?
C3 C2 C1 121.9(6) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 Cl1 119.9(5) . . ?
C3 C4 Cl1 119.1(5) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 C7 122.6(5) . . ?
C1 C6 C7 117.3(5) . . ?
N2 C7 C6 113.4(5) . . ?
N2 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 N2 110.1(5) . . ?
C9 C8 H8A 109.6 . . ?
N2 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N2 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
N1 C9 C8 112.8(5) . . ?
N1 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O2 C10 C14 120.3(5) . . ?
O2 C10 C11 121.2(5) . . ?
C14 C10 C11 118.4(5) . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 119.0(5) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C15 C13 C12 121.7(5) . . ?
C15 C13 Cl2 118.4(4) . . ?
C12 C13 Cl2 119.9(4) . . ?
C15 C14 C10 119.2(5) . . ?
C15 C14 C16 121.8(5) . . ?
C10 C14 C16 119.0(5) . . ?
C13 C15 C14 120.5(5) . . ?
C13 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
N3 C16 C14 112.7(5) . . ?
N3 C16 H16A 109.1 . . ?
C14 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
C14 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N3 C17 C18 111.0(5) . . ?
N3 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N3 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N1 C18 C17 111.8(5) . . ?
N1 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
N1 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
O3 C19 C20 121.0(5) . . ?
O3 C19 C24 120.6(5) . . ?
C20 C19 C24 118.4(5) . . ?
C19 C20 C21 121.8(5) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 119.0(6) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 120.6(6) . . ?
C21 C22 Cl3 120.8(5) . . ?
C23 C22 Cl3 118.6(5) . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 119.0(5) . . ?
C23 C24 C25 120.3(5) . . ?
C19 C24 C25 120.6(5) . . ?
N4 C25 C24 109.7(4) . . ?
N4 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
N4 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N4 C26 C27 109.1(5) . . ?
N4 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
N4 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
N1 C27 C26 113.5(5) . . ?
N1 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
N1 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
O4 C28 C29 122.7(6) . . ?
O4 C28 C33 119.6(5) . . ?
C29 C28 C33 117.7(5) . . ?
C28 C29 C30 121.8(7) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C29 119.4(7) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 121.2(6) . . ?
C30 C31 Cl4 119.6(6) . . ?
C32 C31 Cl4 119.1(6) . . ?
C31 C32 C33 119.8(7) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C28 120.0(6) . . ?
C32 C33 C34 121.8(6) . . ?
C28 C33 C34 118.1(5) . . ?
N6 C34 C33 110.9(5) . . ?
N6 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
N6 C35 C36 108.4(4) . . ?
N6 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
N6 C35 H35B 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
N5 C36 C35 110.9(4) . . ?
N5 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.0 . . ?
O5 C37 C38 120.4(5) . . ?
O5 C37 C42 120.9(5) . . ?
C38 C37 C42 118.7(5) . . ?
C39 C38 C37 121.9(5) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C38 118.1(6) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C39 C40 C41 122.1(6) . . ?
C39 C40 Cl5 119.5(5) . . ?
C41 C40 Cl5 118.4(5) . . ?
C40 C41 C42 120.0(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 119.2(5) . . ?
C41 C42 C43 120.5(5) . . ?
C37 C42 C43 119.9(5) . . ?
N7 C43 C42 108.2(4) . . ?
N7 C43 H43A 110.1 . . ?
C42 C43 H43A 110.1 . . ?
N7 C43 H43B 110.1 . . ?
C42 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
N7 C44 C45 108.4(4) . . ?
N7 C44 H44A 110.0 . . ?
C45 C44 H44A 110.0 . . ?
N7 C44 H44B 110.0 . . ?
C45 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
N5 C45 C44 109.6(4) . . ?
N5 C45 H45A 109.8 . . ?
C44 C45 H45A 109.8 . . ?
N5 C45 H45B 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
O6 C46 C47 122.5(5) . . ?
O6 C46 C51 119.2(5) . . ?
C47 C46 C51 118.3(5) . . ?
C48 C47 C46 121.0(5) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C49 C48 C47 119.4(5) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 121.4(5) . . ?
C48 C49 Cl6 120.0(5) . . ?
C50 C49 Cl6 118.6(4) . . ?
C49 C50 C51 120.1(5) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 119.6(5) . . ?
C50 C51 C52 122.8(5) . . ?
C46 C51 C52 117.4(5) . . ?
N8 C52 C51 114.0(4) . . ?
N8 C52 H52A 108.8 . . ?
C51 C52 H52A 108.8 . . ?
N8 C52 H52B 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
N8 C53 C54 112.7(4) . . ?
N8 C53 H53A 109.1 . . ?
C54 C53 H53A 109.1 . . ?
N8 C53 H53B 109.1 . . ?
C54 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
N5 C54 C53 111.3(4) . . ?
N5 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
N5 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
H2WA O2W H2WB 108.3 . . ?
H3WA O3W H3WB 109.2 . . ?
O10 Cl7 O9 108.7(4) . . ?
O10 Cl7 O7 108.3(3) . . ?
O9 Cl7 O7 114.3(3) . . ?
O10 Cl7 O8 114.8(4) . . ?
O9 Cl7 O8 103.2(5) . . ?
O7 Cl7 O8 107.7(3) . . ?

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
O1 Y1 Fe1 O3 -114.45(19) . . . . ?
O4 Y1 Fe1 O3 76.37(19) . . . . ?
O6 Y1 Fe1 O3 -76.8(6) . . . . ?
O2 Y1 Fe1 O3 155.5(2) . . . . ?
O5 Y1 Fe1 O3 -25.58(18) . . . . ?
O1W Y1 Fe1 O3 168.6(2) . . . . ?
O1 Y1 Fe1 O2 90.07(18) . . . . ?
O4 Y1 Fe1 O2 -79.10(19) . . . . ?
O6 Y1 Fe1 O2 127.8(6) . . . . ?
O5 Y1 Fe1 O2 178.94(18) . . . . ?
O3 Y1 Fe1 O2 -155.5(2) . . . . ?
O1W Y1 Fe1 O2 13.1(2) . . . . ?
O1 Y1 Fe1 N4 -90.89(18) . . . . ?
O4 Y1 Fe1 N4 99.93(19) . . . . ?
O6 Y1 Fe1 N4 -53.2(6) . . . . ?
O2 Y1 Fe1 N4 179.0(2) . . . . ?
O5 Y1 Fe1 N4 -2.03(18) . . . . ?
O3 Y1 Fe1 N4 23.6(2) . . . . ?
O1W Y1 Fe1 N4 -167.9(2) . . . . ?
O1 Y1 Fe1 N3 160.49(17) . . . . ?
O4 Y1 Fe1 N3 -8.69(17) . . . . ?
O6 Y1 Fe1 N3 -161.8(6) . . . . ?
O2 Y1 Fe1 N3 70.4(2) . . . . ?
O5 Y1 Fe1 N3 -110.65(16) . . . . ?
O3 Y1 Fe1 N3 -85.1(2) . . . . ?
O1W Y1 Fe1 N3 83.5(2) . . . . ?
O1 Y1 Fe1 N1 66.8(3) . . . . ?
O4 Y1 Fe1 N1 -102.3(3) . . . . ?
O6 Y1 Fe1 N1 104.5(7) . . . . ?
O2 Y1 Fe1 N1 -23.2(3) . . . . ?
O5 Y1 Fe1 N1 155.7(3) . . . . ?
O3 Y1 Fe1 N1 -178.7(3) . . . . ?
O1W Y1 Fe1 N1 -10.1(3) . . . . ?
O1 Y1 Fe1 N2 10.14(16) . . . . ?
O4 Y1 Fe1 N2 -159.03(16) . . . . ?
O6 Y1 Fe1 N2 47.8(6) . . . . ?
O2 Y1 Fe1 N2 -79.9(2) . . . . ?
O5 Y1 Fe1 N2 99.01(15) . . . . ?
O3 Y1 Fe1 N2 124.6(2) . . . . ?
O1W Y1 Fe1 N2 -66.81(19) . . . . ?
O4 Y1 O1 C1 9(2) . . . . ?
O6 Y1 O1 C1 82.1(19) . . . . ?
O2 Y1 O1 C1 -65.9(19) . . . . ?
O5 Y1 O1 C1 149.9(19) . . . . ?
O3 Y1 O1 C1 -133.8(19) . . . . ?
O1W Y1 O1 C1 7.9(19) . . . . ?
Fe1 Y1 O1 C1 -102.9(19) . . . . ?
O3 Fe1 O2 C10 144.3(4) . . . . ?
N4 Fe1 O2 C10 156.4(8) . . . . ?
N3 Fe1 O2 C10 46.6(4) . . . . ?
N1 Fe1 O2 C10 -32.0(4) . . . . ?
N2 Fe1 O2 C10 -104.5(4) . . . . ?
Y1 Fe1 O2 C10 160.3(4) . . . . ?
O3 Fe1 O2 Y1 -15.95(14) . . . . ?
N4 Fe1 O2 Y1 -3.9(9) . . . . ?
N3 Fe1 O2 Y1 -113.65(17) . . . . ?
N1 Fe1 O2 Y1 167.68(16) . . . . ?
N2 Fe1 O2 Y1 95.18(16) . . . . ?
O1 Y1 O2 C10 122.5(5) . . . . ?
O4 Y1 O2 C10 -46.5(5) . . . . ?
O6 Y1 O2 C10 39.3(6) . . . . ?
O5 Y1 O2 C10 -154.7(4) . . . . ?
O3 Y1 O2 C10 -138.5(5) . . . . ?
O1W Y1 O2 C10 40.0(5) . . . . ?
Fe1 Y1 O2 C10 -152.9(6) . . . . ?
O1 Y1 O2 Fe1 -84.53(16) . . . . ?
O4 Y1 O2 Fe1 106.45(16) . . . . ?
O6 Y1 O2 Fe1 -167.80(18) . . . . ?
O5 Y1 O2 Fe1 -1.7(3) . . . . ?
O3 Y1 O2 Fe1 14.47(13) . . . . ?
O1W Y1 O2 Fe1 -167.0(2) . . . . ?
O2 Fe1 O3 C19 -153.4(4) . . . . ?
N4 Fe1 O3 C19 29.0(4) . . . . ?
N3 Fe1 O3 C19 -66.8(4) . . . . ?
N1 Fe1 O3 C19 6.8(12) . . . . ?
N2 Fe1 O3 C19 130.4(4) . . . . ?
Y1 Fe1 O3 C19 -169.5(4) . . . . ?
O2 Fe1 O3 Y1 16.07(14) . . . . ?
N4 Fe1 O3 Y1 -161.57(17) . . . . ?
N3 Fe1 O3 Y1 102.65(17) . . . . ?
N1 Fe1 O3 Y1 176.3(9) . . . . ?
N2 Fe1 O3 Y1 -60.09(19) . . . . ?
O1 Y1 O3 C19 -127.8(4) . . . . ?
O4 Y1 O3 C19 59.1(4) . . . . ?
O6 Y1 O3 C19 -25.8(5) . . . . ?
O2 Y1 O3 C19 152.2(4) . . . . ?
O5 Y1 O3 C19 -37.6(4) . . . . ?
O1W Y1 O3 C19 149.9(4) . . . . ?
Fe1 Y1 O3 C19 167.6(5) . . . . ?
O1 Y1 O3 Fe1 64.64(17) . . . . ?
O4 Y1 O3 Fe1 -108.50(16) . . . . ?
O6 Y1 O3 Fe1 166.63(16) . . . . ?
O2 Y1 O3 Fe1 -15.39(14) . . . . ?
O5 Y1 O3 Fe1 154.87(17) . . . . ?
O1W Y1 O3 Fe1 -17.7(3) . . . . ?
O1 Y1 O4 C28 23(2) . . . . ?
O6 Y1 O4 C28 -50.7(19) . . . . ?
O2 Y1 O4 C28 97.1(19) . . . . ?
O5 Y1 O4 C28 -117.3(19) . . . . ?
O3 Y1 O4 C28 166.2(19) . . . . ?
O1W Y1 O4 C28 24.3(19) . . . . ?
Fe1 Y1 O4 C28 133.1(19) . . . . ?
N8 Fe2 O5 C37 -66.8(4) . . . . ?
N6 Fe2 O5 C37 144.0(4) . . . . ?
N7 Fe2 O5 C37 33.1(4) . . . . ?
O6 Fe2 O5 C37 -146.1(4) . . . . ?
N5 Fe2 O5 C37 47.9(7) . . . . ?
N8 Fe2 O5 Y1 98.09(17) . . . . ?
N6 Fe2 O5 Y1 -51.09(19) . . . . ?
N7 Fe2 O5 Y1 -161.99(17) . . . . ?
O6 Fe2 O5 Y1 18.85(14) . . . . ?
N5 Fe2 O5 Y1 -147.2(5) . . . . ?
O1 Y1 O5 C37 51.7(4) . . . . ?
O4 Y1 O5 C37 -135.5(4) . . . . ?
O6 Y1 O5 C37 143.8(4) . . . . ?
O2 Y1 O5 C37 -28.3(5) . . . . ?
O3 Y1 O5 C37 -43.8(4) . . . . ?
O1W Y1 O5 C37 128.8(4) . . . . ?
Fe1 Y1 O5 C37 -29.3(4) . . . . ?
O1 Y1 O5 Fe2 -111.03(16) . . . . ?
O4 Y1 O5 Fe2 61.80(17) . . . . ?
O6 Y1 O5 Fe2 -18.96(14) . . . . ?
O2 Y1 O5 Fe2 169.00(16) . . . . ?
O3 Y1 O5 Fe2 153.45(17) . . . . ?
O1W Y1 O5 Fe2 -33.9(3) . . . . ?
Fe1 Y1 O5 Fe2 167.93(11) . . . . ?
O5 Fe2 O6 C46 161.5(4) . . . . ?
N8 Fe2 O6 C46 51.2(3) . . . . ?
N6 Fe2 O6 C46 -87.2(3) . . . . ?
N7 Fe2 O6 C46 158.8(5) . . . . ?
N5 Fe2 O6 C46 -23.1(4) . . . . ?
O5 Fe2 O6 Y1 -18.84(14) . . . . ?
N8 Fe2 O6 Y1 -129.09(17) . . . . ?
N6 Fe2 O6 Y1 92.44(16) . . . . ?
N7 Fe2 O6 Y1 -21.5(5) . . . . ?
N5 Fe2 O6 Y1 156.57(15) . . . . ?
O1 Y1 O6 C46 -72.7(5) . . . . ?
O4 Y1 O6 C46 96.4(5) . . . . ?
O2 Y1 O6 C46 7.8(6) . . . . ?
O5 Y1 O6 C46 -163.4(5) . . . . ?
O3 Y1 O6 C46 -175.7(5) . . . . ?
O1W Y1 O6 C46 7.0(5) . . . . ?
Fe1 Y1 O6 C46 -109.9(7) . . . . ?
O1 Y1 O6 Fe2 107.75(15) . . . . ?
O4 Y1 O6 Fe2 -83.18(16) . . . . ?
O2 Y1 O6 Fe2 -171.76(18) . . . . ?
O5 Y1 O6 Fe2 17.05(13) . . . . ?
O3 Y1 O6 Fe2 4.7(3) . . . . ?
O1W Y1 O6 Fe2 -172.5(2) . . . . ?
Fe1 Y1 O6 Fe2 70.6(7) . . . . ?
O3 Fe1 N1 C18 -90.9(11) . . . . ?
O2 Fe1 N1 C18 68.4(4) . . . . ?
N4 Fe1 N1 C18 -113.3(4) . . . . ?
N3 Fe1 N1 C18 -15.8(4) . . . . ?
N2 Fe1 N1 C18 143.2(4) . . . . ?
Y1 Fe1 N1 C18 84.4(4) . . . . ?
O3 Fe1 N1 C9 151.0(9) . . . . ?
O2 Fe1 N1 C9 -49.7(4) . . . . ?
N4 Fe1 N1 C9 128.6(4) . . . . ?
N3 Fe1 N1 C9 -133.9(4) . . . . ?
N2 Fe1 N1 C9 25.1(4) . . . . ?
Y1 Fe1 N1 C9 -33.7(6) . . . . ?
O3 Fe1 N1 C27 28.4(12) . . . . ?
O2 Fe1 N1 C27 -172.3(3) . . . . ?
N4 Fe1 N1 C27 6.0(4) . . . . ?
N3 Fe1 N1 C27 103.5(4) . . . . ?
N2 Fe1 N1 C27 -97.6(4) . . . . ?
Y1 Fe1 N1 C27 -156.4(3) . . . . ?
O3 Fe1 N2 C8 -172.3(4) . . . . ?
O2 Fe1 N2 C8 112.4(4) . . . . ?
N4 Fe1 N2 C8 -79.0(4) . . . . ?
N3 Fe1 N2 C8 42.6(6) . . . . ?
N1 Fe1 N2 C8 -0.9(4) . . . . ?
Y1 Fe1 N2 C8 153.3(4) . . . . ?
O3 Fe1 N2 C7 -33.4(4) . . . . ?
O2 Fe1 N2 C7 -108.7(4) . . . . ?
N4 Fe1 N2 C7 59.9(4) . . . . ?
N3 Fe1 N2 C7 -178.4(4) . . . . ?
N1 Fe1 N2 C7 138.0(4) . . . . ?
Y1 Fe1 N2 C7 -67.8(4) . . . . ?
O3 Fe1 N3 C16 -71.5(4) . . . . ?
O2 Fe1 N3 C16 7.5(4) . . . . ?
N4 Fe1 N3 C16 -161.8(4) . . . . ?
N1 Fe1 N3 C16 118.4(4) . . . . ?
N2 Fe1 N3 C16 75.3(5) . . . . ?
Y1 Fe1 N3 C16 -30.7(4) . . . . ?
O3 Fe1 N3 C17 159.8(4) . . . . ?
O2 Fe1 N3 C17 -121.2(4) . . . . ?
N4 Fe1 N3 C17 69.5(4) . . . . ?
N1 Fe1 N3 C17 -10.3(4) . . . . ?
N2 Fe1 N3 C17 -53.4(6) . . . . ?
Y1 Fe1 N3 C17 -159.4(3) . . . . ?
O3 Fe1 N4 C26 152.0(3) . . . . ?
O2 Fe1 N4 C26 140.1(8) . . . . ?
N3 Fe1 N4 C26 -110.9(3) . . . . ?
N1 Fe1 N4 C26 -31.9(3) . . . . ?
N2 Fe1 N4 C26 43.1(3) . . . . ?
Y1 Fe1 N4 C26 136.9(3) . . . . ?
O3 Fe1 N4 C25 27.4(3) . . . . ?
O2 Fe1 N4 C25 15.6(10) . . . . ?
N3 Fe1 N4 C25 124.6(3) . . . . ?
N1 Fe1 N4 C25 -156.4(4) . . . . ?
N2 Fe1 N4 C25 -81.4(3) . . . . ?
Y1 Fe1 N4 C25 12.4(4) . . . . ?
O5 Fe2 N5 C54 -141.3(5) . . . . ?
N8 Fe2 N5 C54 -22.8(3) . . . . ?
N6 Fe2 N5 C54 118.3(3) . . . . ?
N7 Fe2 N5 C54 -126.1(3) . . . . ?
O6 Fe2 N5 C54 54.5(4) . . . . ?
O5 Fe2 N5 C36 98.7(6) . . . . ?
N8 Fe2 N5 C36 -142.8(4) . . . . ?
N6 Fe2 N5 C36 -1.8(3) . . . . ?
N7 Fe2 N5 C36 113.9(4) . . . . ?
O6 Fe2 N5 C36 -65.5(4) . . . . ?
O5 Fe2 N5 C45 -21.1(7) . . . . ?
N8 Fe2 N5 C45 97.3(3) . . . . ?
N6 Fe2 N5 C45 -121.6(4) . . . . ?
N7 Fe2 N5 C45 -6.0(3) . . . . ?
O6 Fe2 N5 C45 174.6(3) . . . . ?
O5 Fe2 N6 C35 170.3(3) . . . . ?
N8 Fe2 N6 C35 33.3(4) . . . . ?
N7 Fe2 N6 C35 -96.6(3) . . . . ?
O6 Fe2 N6 C35 101.1(3) . . . . ?
N5 Fe2 N6 C35 -26.6(3) . . . . ?
O5 Fe2 N6 C34 -51.0(4) . . . . ?
N8 Fe2 N6 C34 172.1(4) . . . . ?
N7 Fe2 N6 C34 42.2(4) . . . . ?
O6 Fe2 N6 C34 -120.1(4) . . . . ?
N5 Fe2 N6 C34 112.2(4) . . . . ?
O5 Fe2 N7 C44 151.5(3) . . . . ?
N8 Fe2 N7 C44 -100.7(3) . . . . ?
N6 Fe2 N7 C44 45.5(4) . . . . ?
O6 Fe2 N7 C44 154.1(4) . . . . ?
N5 Fe2 N7 C44 -24.2(3) . . . . ?
O5 Fe2 N7 C43 25.6(3) . . . . ?
N8 Fe2 N7 C43 133.4(3) . . . . ?
N6 Fe2 N7 C43 -80.4(4) . . . . ?
O6 Fe2 N7 C43 28.2(7) . . . . ?
N5 Fe2 N7 C43 -150.2(4) . . . . ?
O5 Fe2 N8 C53 161.7(3) . . . . ?
N6 Fe2 N8 C53 -62.0(4) . . . . ?
N7 Fe2 N8 C53 71.3(4) . . . . ?
O6 Fe2 N8 C53 -126.3(4) . . . . ?
N5 Fe2 N8 C53 -3.1(3) . . . . ?
O5 Fe2 N8 C52 -68.5(4) . . . . ?
N6 Fe2 N8 C52 67.8(4) . . . . ?
N7 Fe2 N8 C52 -159.0(4) . . . . ?
O6 Fe2 N8 C52 3.5(4) . . . . ?
N5 Fe2 N8 C52 126.7(4) . . . . ?
Y1 O1 C1 C2 -58(2) . . . . ?
Y1 O1 C1 C6 121.9(18) . . . . ?
O1 C1 C2 C3 178.8(6) . . . . ?
C6 C1 C2 C3 -0.8(9) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
C2 C3 C4 Cl1 179.5(5) . . . . ?
C3 C4 C5 C6 -0.6(10) . . . . ?
Cl1 C4 C5 C6 179.8(5) . . . . ?
C4 C5 C6 C1 0.6(9) . . . . ?
C4 C5 C6 C7 -179.1(6) . . . . ?
O1 C1 C6 C5 -179.5(5) . . . . ?
C2 C1 C6 C5 0.1(8) . . . . ?
O1 C1 C6 C7 0.2(8) . . . . ?
C2 C1 C6 C7 179.8(5) . . . . ?
C8 N2 C7 C6 -94.8(6) . . . . ?
Fe1 N2 C7 C6 125.8(4) . . . . ?
C5 C6 C7 N2 111.4(6) . . . . ?
C1 C6 C7 N2 -68.3(7) . . . . ?
C7 N2 C8 C9 -168.2(5) . . . . ?
Fe1 N2 C8 C9 -23.6(7) . . . . ?
C18 N1 C9 C8 -164.7(5) . . . . ?
C27 N1 C9 C8 69.8(7) . . . . ?
Fe1 N1 C9 C8 -48.0(6) . . . . ?
N2 C8 C9 N1 48.5(7) . . . . ?
Fe1 O2 C10 C14 -56.6(6) . . . . ?
Y1 O2 C10 C14 94.0(6) . . . . ?
Fe1 O2 C10 C11 121.4(5) . . . . ?
Y1 O2 C10 C11 -88.0(6) . . . . ?
O2 C10 C11 C12 -179.9(5) . . . . ?
C14 C10 C11 C12 -1.9(8) . . . . ?
C10 C11 C12 C13 0.8(8) . . . . ?
C11 C12 C13 C15 1.0(9) . . . . ?
C11 C12 C13 Cl2 -178.9(4) . . . . ?
O2 C10 C14 C15 179.3(5) . . . . ?
C11 C10 C14 C15 1.3(8) . . . . ?
O2 C10 C14 C16 -0.9(8) . . . . ?
C11 C10 C14 C16 -178.9(5) . . . . ?
C12 C13 C15 C14 -1.6(9) . . . . ?
Cl2 C13 C15 C14 178.3(4) . . . . ?
C10 C14 C15 C13 0.5(9) . . . . ?
C16 C14 C15 C13 -179.3(6) . . . . ?
C17 N3 C16 C14 69.8(6) . . . . ?
Fe1 N3 C16 C14 -56.5(6) . . . . ?
C15 C14 C16 N3 -114.4(6) . . . . ?
C10 C14 C16 N3 65.8(7) . . . . ?
C16 N3 C17 C18 -93.1(6) . . . . ?
Fe1 N3 C17 C18 34.6(6) . . . . ?
C9 N1 C18 C17 156.0(5) . . . . ?
C27 N1 C18 C17 -76.8(6) . . . . ?
Fe1 N1 C18 C17 39.6(6) . . . . ?
N3 C17 C18 N1 -51.1(7) . . . . ?
Fe1 O3 C19 C20 127.5(4) . . . . ?
Y1 O3 C19 C20 -38.5(7) . . . . ?
Fe1 O3 C19 C24 -51.4(6) . . . . ?
Y1 O3 C19 C24 142.6(4) . . . . ?
O3 C19 C20 C21 176.3(5) . . . . ?
C24 C19 C20 C21 -4.8(8) . . . . ?
C19 C20 C21 C22 -0.3(8) . . . . ?
C20 C21 C22 C23 4.4(9) . . . . ?
C20 C21 C22 Cl3 -176.6(4) . . . . ?
C21 C22 C23 C24 -3.4(9) . . . . ?
Cl3 C22 C23 C24 177.6(4) . . . . ?
C22 C23 C24 C19 -1.8(8) . . . . ?
C22 C23 C24 C25 174.8(5) . . . . ?
O3 C19 C24 C23 -175.2(5) . . . . ?
C20 C19 C24 C23 5.8(8) . . . . ?
O3 C19 C24 C25 8.1(7) . . . . ?
C20 C19 C24 C25 -170.9(5) . . . . ?
C26 N4 C25 C24 174.2(5) . . . . ?
Fe1 N4 C25 C24 -67.7(5) . . . . ?
C23 C24 C25 N4 -119.2(6) . . . . ?
C19 C24 C25 N4 57.4(6) . . . . ?
C25 N4 C26 C27 174.4(5) . . . . ?
Fe1 N4 C26 C27 52.8(5) . . . . ?
C18 N1 C27 C26 138.3(5) . . . . ?
C9 N1 C27 C26 -96.9(6) . . . . ?
Fe1 N1 C27 C26 21.3(6) . . . . ?
N4 C26 C27 N1 -51.7(7) . . . . ?
Y1 O4 C28 C29 -69(2) . . . . ?
Y1 O4 C28 C33 109.6(19) . . . . ?
O4 C28 C29 C30 179.3(7) . . . . ?
C33 C28 C29 C30 0.6(10) . . . . ?
C28 C29 C30 C31 1.7(12) . . . . ?
C29 C30 C31 C32 -2.3(13) . . . . ?
C29 C30 C31 Cl4 177.2(6) . . . . ?
C30 C31 C32 C33 0.6(12) . . . . ?
Cl4 C31 C32 C33 -179.0(5) . . . . ?
C31 C32 C33 C28 1.8(10) . . . . ?
C31 C32 C33 C34 -173.4(6) . . . . ?
O4 C28 C33 C32 178.9(6) . . . . ?
C29 C28 C33 C32 -2.4(9) . . . . ?
O4 C28 C33 C34 -5.7(8) . . . . ?
C29 C28 C33 C34 173.0(6) . . . . ?
C35 N6 C34 C33 -85.3(5) . . . . ?
Fe2 N6 C34 C33 137.3(4) . . . . ?
C32 C33 C34 N6 114.6(6) . . . . ?
C28 C33 C34 N6 -60.7(7) . . . . ?
C34 N6 C35 C36 -91.5(5) . . . . ?
Fe2 N6 C35 C36 51.5(5) . . . . ?
C54 N5 C36 C35 -85.2(5) . . . . ?
C45 N5 C36 C35 148.3(4) . . . . ?
Fe2 N5 C36 C35 29.5(5) . . . . ?
N6 C35 C36 N5 -54.0(6) . . . . ?
Fe2 O5 C37 C38 122.3(4) . . . . ?
Y1 O5 C37 C38 -38.8(6) . . . . ?
Fe2 O5 C37 C42 -55.8(6) . . . . ?
Y1 O5 C37 C42 143.2(4) . . . . ?
O5 C37 C38 C39 179.9(5) . . . . ?
C42 C37 C38 C39 -2.0(8) . . . . ?
C37 C38 C39 C40 0.3(9) . . . . ?
C38 C39 C40 C41 1.2(10) . . . . ?
C38 C39 C40 Cl5 178.7(5) . . . . ?
C39 C40 C41 C42 -0.8(10) . . . . ?
Cl5 C40 C41 C42 -178.4(5) . . . . ?
C40 C41 C42 C37 -1.0(9) . . . . ?
C40 C41 C42 C43 171.5(6) . . . . ?
O5 C37 C42 C41 -179.6(5) . . . . ?
C38 C37 C42 C41 2.3(8) . . . . ?
O5 C37 C42 C43 7.9(7) . . . . ?
C38 C37 C42 C43 -170.2(5) . . . . ?
C44 N7 C43 C42 167.8(4) . . . . ?
Fe2 N7 C43 C42 -68.4(5) . . . . ?
C41 C42 C43 N7 -112.7(6) . . . . ?
C37 C42 C43 N7 59.6(6) . . . . ?
C43 N7 C44 C45 176.4(4) . . . . ?
Fe2 N7 C44 C45 51.3(5) . . . . ?
C54 N5 C45 C44 149.0(5) . . . . ?
C36 N5 C45 C44 -84.7(5) . . . . ?
Fe2 N5 C45 C44 34.6(5) . . . . ?
N7 C44 C45 N5 -58.0(6) . . . . ?
Fe2 O6 C46 C47 120.6(5) . . . . ?
Y1 O6 C46 C47 -58.9(7) . . . . ?
Fe2 O6 C46 C51 -58.2(5) . . . . ?
Y1 O6 C46 C51 122.3(5) . . . . ?
O6 C46 C47 C48 177.9(5) . . . . ?
C51 C46 C47 C48 -3.3(8) . . . . ?
C46 C47 C48 C49 1.3(8) . . . . ?
C47 C48 C49 C50 2.0(9) . . . . ?
C47 C48 C49 Cl6 -175.1(4) . . . . ?
C48 C49 C50 C51 -3.2(9) . . . . ?
Cl6 C49 C50 C51 174.0(4) . . . . ?
C49 C50 C51 C46 1.0(8) . . . . ?
C49 C50 C51 C52 -175.4(5) . . . . ?
O6 C46 C51 C50 -179.0(5) . . . . ?
C47 C46 C51 C50 2.2(8) . . . . ?
O6 C46 C51 C52 -2.4(7) . . . . ?
C47 C46 C51 C52 178.8(5) . . . . ?
C53 N8 C52 C51 73.8(6) . . . . ?
Fe2 N8 C52 C51 -54.8(5) . . . . ?
C50 C51 C52 N8 -116.3(6) . . . . ?
C46 C51 C52 N8 67.2(6) . . . . ?
C52 N8 C53 C54 -101.2(5) . . . . ?
Fe2 N8 C53 C54 29.3(5) . . . . ?
C36 N5 C54 C53 163.4(4) . . . . ?
C45 N5 C54 C53 -71.6(6) . . . . ?
Fe2 N5 C54 C53 45.5(5) . . . . ?
N8 C53 C54 N5 -53.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        61.12
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.090


#_eof
#End of Crystallographic Information File
