# Electronic Supplementary Material (ESI) for Dalton Transactions.
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# 
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#  as required by the journal to which it was submitted.
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data_compound_[(FeLNO2)2(mu-OH)]ClO4_
#data_12102m

_vrf_PLAT051_Alert_1_A_          
; 
 Problem:   Mu(calc and Mu(CIF) ratio differs from 1.0 by   13.19%
 Response:  A CH2Cl2 solvent molecule was removed from the model by 
            Squeeze.  
;
_vrf_CHEMW03_Alert_2_B_          
; 
 Problem:   The ratio of given/expected molecular weight as calculated 
            from the _atom_site* data lies outside the range 0.95 <> 1.05
 Response:  see above.
;
_vrf_PLAT420_Alert_2_B_          
; 
 Problem:   D-H without acceptor   O1E - H1E2
 Response:  This hydrogen was connected to one of the Cl of the CH2Cl2.  
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.023 0.381 0.866 74 37 ' '
2 0.023 0.619 0.134 74 37 ' '
3 0.477 0.119 0.366 74 37 ' '
4 0.523 0.881 0.634 74 37 ' '
_platon_squeeze_details          
;
(C H2 Cl2)
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C46 H47 Fe2 N10 O13, Cl O4, C2 H3 N, H2 O, C H2 Cl2'
_chemical_formula_sum            'C49 H54 Cl3 Fe2 N11 O18'
_chemical_formula_weight         1303.08

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'

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

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

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

_cell_length_a                   11.9637(6)
_cell_length_b                   20.2286(11)
_cell_length_c                   22.2512(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.204(2)
_cell_angle_gamma                90
_cell_volume                     5362.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12252
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.19

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.777
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81430
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13342
_reflns_number_gt                10550
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13342
_refine_ls_number_parameters     851
_refine_ls_number_restraints     545
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27535(3) 0.21822(2) 0.59155(2) 0.01519(8) Uani 1 1 d . . . . .
Fe2 Fe 0.11796(2) 0.35107(2) 0.50353(2) 0.01361(7) Uani 1 1 d . . . . .
O1 O 0.17006(13) 0.29164(8) 0.57244(7) 0.0167(3) Uani 1 1 d . . . . .
H1 H 0.155(2) 0.3087(14) 0.5989(13) 0.020 Uiso 1 1 d . U . . .
O1A O 0.22266(13) 0.16967(8) 0.51975(7) 0.0201(3) Uani 1 1 d . . . . .
C2A C 0.22694(19) 0.10428(11) 0.51230(10) 0.0191(5) Uani 1 1 d . . . . .
C3A C 0.1344(2) 0.07039(12) 0.48360(11) 0.0231(5) Uani 1 1 d . . . . .
H3A H 0.0689 0.0943 0.4695 0.028 Uiso 1 1 calc R U . . .
C4A C 0.1374(2) 0.00281(12) 0.47566(11) 0.0242(5) Uani 1 1 d . . . . .
H4A H 0.0749 -0.0198 0.4559 0.029 Uiso 1 1 calc R U . . .
C5A C 0.2332(2) -0.03152(12) 0.49689(11) 0.0229(5) Uani 1 1 d . . . . .
C6A C 0.3261(2) 0.00037(11) 0.52519(11) 0.0210(5) Uani 1 1 d . . . . .
H6A H 0.3910 -0.0242 0.5391 0.025 Uiso 1 1 calc R U . . .
C7A C 0.32391(19) 0.06811(11) 0.53316(10) 0.0185(4) Uani 1 1 d . . . . .
N8A N 0.23699(19) -0.10315(10) 0.49108(10) 0.0271(5) Uani 1 1 d . . . . .
O9A O 0.15361(16) -0.13143(9) 0.46718(9) 0.0336(4) Uani 1 1 d . . . . .
O10A O 0.32302(17) -0.13254(9) 0.51078(10) 0.0395(5) Uani 1 1 d . . . . .
C11A C 0.42459(19) 0.10327(11) 0.56279(10) 0.0192(5) Uani 1 1 d . . . . .
H11A H 0.4839 0.0705 0.5749 0.023 Uiso 1 1 calc R U . . .
H11B H 0.4543 0.1340 0.5335 0.023 Uiso 1 1 calc R U . . .
N12A N 0.39681(15) 0.14104(9) 0.61686(8) 0.0167(4) Uani 1 1 d . . . . .
H12A H 0.4674 0.1652 0.6306 0.020 Uiso 1 1 calc R U . . .
C13A C 0.37480(19) 0.09843(11) 0.66829(10) 0.0195(5) Uani 1 1 d . . . . .
H13A H 0.4467 0.0796 0.6861 0.023 Uiso 1 1 calc R U . . .
H13B H 0.3260 0.0613 0.6534 0.023 Uiso 1 1 calc R U . . .
C14A C 0.31797(19) 0.13588(11) 0.71767(10) 0.0181(4) Uani 1 1 d . . . . .
C15A C 0.19224(19) 0.13940(11) 0.69972(10) 0.0182(4) Uani 1 1 d . . . . .
N16A N 0.16002(16) 0.16696(9) 0.64542(9) 0.0191(4) Uani 1 1 d . . . . .
C17A C 0.0512(2) 0.16903(13) 0.62655(12) 0.0262(5) Uani 1 1 d . . . . .
H17A H 0.0296 0.1883 0.5883 0.031 Uiso 1 1 calc R U . . .
C18A C -0.0319(2) 0.14476(14) 0.65954(12) 0.0309(6) Uani 1 1 d . . . . .
H18A H -0.1088 0.1474 0.6446 0.037 Uiso 1 1 calc R U . . .
C19A C 0.0001(2) 0.11656(14) 0.71492(12) 0.0303(6) Uani 1 1 d . . . . .
H19A H -0.0544 0.0993 0.7392 0.036 Uiso 1 1 calc R U . . .
C20A C 0.1130(2) 0.11382(13) 0.73450(11) 0.0267(5) Uani 1 1 d . . . . .
H20A H 0.1362 0.0941 0.7723 0.032 Uiso 1 1 calc R U . . .
C21A C 0.3441(2) 0.09722(12) 0.77651(10) 0.0223(5) Uani 1 1 d . . . . .
H21A H 0.3182 0.0515 0.7708 0.033 Uiso 1 1 d R U . . .
H21B H 0.3054 0.1179 0.8087 0.033 Uiso 1 1 d R U . . .
H21C H 0.4252 0.0976 0.7877 0.033 Uiso 1 1 d R U . . .
C22A C 0.36859(19) 0.20548(11) 0.72772(10) 0.0178(4) Uani 1 1 d . . . . .
H22A H 0.3514 0.2216 0.7679 0.021 Uiso 1 1 calc R U . . .
H22B H 0.4512 0.2022 0.7282 0.021 Uiso 1 1 calc R U . . .
N23A N 0.32734(15) 0.25493(9) 0.68150(8) 0.0159(4) Uani 1 1 d . . . . .
H23A H 0.2572 0.2730 0.6964 0.019 Uiso 1 1 calc R U . . .
C24A C 0.40338(19) 0.31311(11) 0.67979(11) 0.0193(5) Uani 1 1 d . . . . .
H24A H 0.4234 0.3287 0.7216 0.023 Uiso 1 1 calc R U . . .
H24B H 0.3627 0.3493 0.6573 0.023 Uiso 1 1 calc R U . . .
C25A C 0.50889(19) 0.29861(11) 0.65091(11) 0.0197(5) Uani 1 1 d . . . . .
C26A C 0.61318(19) 0.31244(12) 0.68056(11) 0.0223(5) Uani 1 1 d . . . . .
H26A H 0.6187 0.3288 0.7207 0.027 Uiso 1 1 calc R U . . .
C27A C 0.70928(19) 0.30241(13) 0.65157(12) 0.0262(5) Uani 1 1 d . . . . .
C28A C 0.7051(2) 0.27798(13) 0.59318(12) 0.0280(6) Uani 1 1 d . . . . .
H28A H 0.7722 0.2706 0.5744 0.034 Uiso 1 1 calc R U . . .
C29A C 0.6018(2) 0.26466(12) 0.56293(12) 0.0237(5) Uani 1 1 d . . . . .
H29A H 0.5978 0.2481 0.5228 0.028 Uiso 1 1 calc R U . . .
C30A C 0.50263(18) 0.27518(11) 0.59051(10) 0.0179(4) Uani 1 1 d . . . . .
N31A N 0.81735(18) 0.31942(12) 0.68287(11) 0.0337(5) Uani 1 1 d . . . . .
O32A O 0.81993(17) 0.34521(11) 0.73316(10) 0.0408(5) Uani 1 1 d . . . . .
O33A O 0.90271(16) 0.30806(13) 0.65715(11) 0.0503(6) Uani 1 1 d . . . . .
O34A O 0.40326(13) 0.26314(8) 0.56085(7) 0.0186(3) Uani 1 1 d . . . . .
O1B O -0.03444(12) 0.36291(8) 0.52095(7) 0.0187(3) Uani 1 1 d . . . . .
C2B C -0.12437(18) 0.35023(11) 0.48392(10) 0.0191(5) Uani 1 1 d . . . . .
C3B C -0.21414(19) 0.39547(12) 0.47987(11) 0.0213(5) Uani 1 1 d . . . . .
H3B H -0.2102 0.4339 0.5045 0.026 Uiso 1 1 calc R U . . .
C4B C -0.30746(19) 0.38427(12) 0.44053(11) 0.0235(5) Uani 1 1 d . . . . .
H4B H -0.3677 0.4150 0.4372 0.028 Uiso 1 1 calc R U . . .
C5B C -0.31224(19) 0.32754(13) 0.40590(12) 0.0246(5) Uani 1 1 d . . . . .
C6B C -0.22652(19) 0.28062(12) 0.41009(11) 0.0230(5) Uani 1 1 d . . . . .
H6B H -0.2330 0.2416 0.3863 0.028 Uiso 1 1 calc R U . . .
C7B C -0.13188(19) 0.29163(11) 0.44938(11) 0.0193(5) Uani 1 1 d . . . . .
N8B N -0.40862(18) 0.31782(12) 0.36230(11) 0.0313(5) Uani 1 1 d . . . . .
O9B O -0.48442(14) 0.35934(11) 0.35924(9) 0.0359(5) Uani 1 1 d . . . . .
O10B O -0.40994(19) 0.26966(11) 0.32902(12) 0.0558(7) Uani 1 1 d . . . . .
C11B C -0.04149(18) 0.24006(11) 0.45975(11) 0.0198(5) Uani 1 1 d . . . . .
H11C H -0.0400 0.2240 0.5018 0.024 Uiso 1 1 calc R U . . .
H11D H -0.0604 0.2021 0.4327 0.024 Uiso 1 1 calc R U . . .
N12B N 0.07253(15) 0.26468(9) 0.44897(8) 0.0167(4) Uani 1 1 d . . . . .
H12B H 0.1256 0.2292 0.4646 0.020 Uiso 1 1 calc R U . . .
C13B C 0.08518(19) 0.26879(11) 0.38346(10) 0.0189(5) Uani 1 1 d . . . . .
H13C H 0.0132 0.2838 0.3624 0.023 Uiso 1 1 calc R U . . .
H13D H 0.1009 0.2240 0.3684 0.023 Uiso 1 1 calc R U . . .
C14B C 0.17940(18) 0.31602(11) 0.36717(10) 0.0176(4) Uani 1 1 d . . . . .
C15B C 0.13542(17) 0.38676(11) 0.36794(10) 0.0166(4) Uani 1 1 d . . . . .
N16B N 0.08483(15) 0.40414(9) 0.41752(8) 0.0160(4) Uani 1 1 d . . . . .
C17B C 0.03781(18) 0.46416(11) 0.41998(10) 0.0181(4) Uani 1 1 d . . . . .
H17B H -0.0001 0.4751 0.4544 0.022 Uiso 1 1 calc R U . . .
C18B C 0.04185(18) 0.51075(11) 0.37499(10) 0.0192(5) Uani 1 1 d . . . . .
H18B H 0.0071 0.5527 0.3779 0.023 Uiso 1 1 calc R U . . .
C19B C 0.09842(19) 0.49425(12) 0.32540(11) 0.0226(5) Uani 1 1 d . . . . .
H19B H 0.1063 0.5258 0.2944 0.027 Uiso 1 1 calc R U . . .
C20B C 0.14339(19) 0.43152(12) 0.32133(10) 0.0206(5) Uani 1 1 d . . . . .
H20B H 0.1796 0.4192 0.2867 0.025 Uiso 1 1 calc R U . . .
C21B C 0.2127(2) 0.29583(12) 0.30488(11) 0.0235(5) Uani 1 1 d . . . . .
H21D H 0.2713 0.3257 0.2929 0.035 Uiso 1 1 d R U . . .
H21E H 0.1469 0.2985 0.2753 0.035 Uiso 1 1 d R U . . .
H21F H 0.2412 0.2504 0.3066 0.035 Uiso 1 1 d R U . . .
C22B C 0.28520(18) 0.30729(11) 0.41176(10) 0.0174(4) Uani 1 1 d . . . . .
H22C H 0.2962 0.2595 0.4199 0.021 Uiso 1 1 calc R U . . .
H22D H 0.3511 0.3232 0.3920 0.021 Uiso 1 1 calc R U . . .
N23B N 0.28262(15) 0.34198(9) 0.47006(8) 0.0151(4) Uani 1 1 d . . . . .
H23B H 0.3278 0.3140 0.5003 0.018 Uiso 1 1 calc R U . . .
C24B C 0.34135(18) 0.40733(11) 0.47071(10) 0.0165(4) Uani 1 1 d . . . . .
H24C H 0.2949 0.4395 0.4460 0.020 Uiso 1 1 calc R U . . .
H24D H 0.4138 0.4025 0.4529 0.020 Uiso 1 1 calc R U . . .
C25B C 0.36180(18) 0.43238(10) 0.53429(10) 0.0155(4) Uani 1 1 d . . . . .
C26B C 0.46999(19) 0.44287(11) 0.56032(10) 0.0174(4) Uani 1 1 d . . . . .
H26B H 0.5326 0.4346 0.5380 0.021 Uiso 1 1 calc R U . . .
C27B C 0.48580(19) 0.46563(11) 0.61937(10) 0.0187(5) Uani 1 1 d . . . . .
C28B C 0.3967(2) 0.47774(11) 0.65363(10) 0.0198(5) Uani 1 1 d . . . . .
H28B H 0.4096 0.4929 0.6941 0.024 Uiso 1 1 calc R U . . .
C29B C 0.28900(19) 0.46726(10) 0.62776(10) 0.0181(4) Uani 1 1 d . . . . .
H29B H 0.2272 0.4760 0.6505 0.022 Uiso 1 1 calc R U . . .
C30B C 0.26936(18) 0.44391(10) 0.56826(10) 0.0165(4) Uani 1 1 d . . . . .
N31B N 0.60022(17) 0.47353(10) 0.64653(9) 0.0240(4) Uani 1 1 d . . . . .
O32B O 0.67728(14) 0.45653(9) 0.61715(8) 0.0272(4) Uani 1 1 d . . . . .
O33B O 0.61457(16) 0.49609(11) 0.69802(8) 0.0370(5) Uani 1 1 d . . . . .
O34B O 0.16579(12) 0.43161(7) 0.54480(7) 0.0166(3) Uani 1 1 d . . . . .
Cl1C Cl 0.8467(3) 0.09640(16) 0.32525(12) 0.0335(3) Uani 0.406(4) 1 d D U P A 1
O1C O 0.9621(4) 0.1118(4) 0.3190(4) 0.074(3) Uani 0.406(4) 1 d D U P A 1
O2C O 0.8295(7) 0.0940(3) 0.38785(18) 0.065(2) Uani 0.406(4) 1 d D U P A 1
O3C O 0.7763(4) 0.1468(2) 0.2967(2) 0.0451(13) Uani 0.406(4) 1 d D U P A 1
O4C O 0.8210(5) 0.0337(2) 0.2981(3) 0.0586(16) Uani 0.406(4) 1 d D U P A 1
Cl1' Cl 0.8397(3) 0.08626(17) 0.31696(15) 0.0335(3) Uani 0.349(4) 1 d D U P B 2
O1C' O 0.9490(4) 0.0681(3) 0.3014(3) 0.0524(18) Uani 0.349(4) 1 d D U P B 2
O2C' O 0.8178(6) 0.0548(4) 0.3721(2) 0.073(2) Uani 0.349(4) 1 d D U P B 2
O3C' O 0.8340(6) 0.1564(2) 0.3233(3) 0.0546(18) Uani 0.349(4) 1 d D U P B 2
O4C' O 0.7576(5) 0.0653(3) 0.2696(2) 0.0400(17) Uani 0.349(4) 1 d D U P B 2
Cl1" Cl 0.8561(4) 0.0817(2) 0.33334(19) 0.0335(3) Uani 0.244(4) 1 d D U P C 3
O1C" O 0.9551(6) 0.1184(5) 0.3241(5) 0.079(4) Uani 0.244(4) 1 d D U P C 3
O2C" O 0.8862(8) 0.0174(3) 0.3561(4) 0.074(3) Uani 0.244(4) 1 d D U P C 3
O3C" O 0.7939(8) 0.1157(4) 0.3757(3) 0.057(3) Uani 0.244(4) 1 d D U P C 3
O4C" O 0.7874(8) 0.0755(6) 0.2774(3) 0.061(3) Uani 0.244(4) 1 d D U P C 3
O1E O 0.12983(15) 0.33907(9) 0.69020(9) 0.0311(4) Uani 1 1 d . . . . .
H1E1 H 0.0548 0.3325 0.6946 0.037 Uiso 1 1 d R U . . .
H1E2 H 0.1390 0.3733 0.7160 0.037 Uiso 1 1 d R U . . .
N1F N 0.1737(3) 0.4107(2) 0.1618(3) 0.0533(8) Uani 0.798(4) 1 d D U P D 1
C2F C 0.2236(4) 0.4603(3) 0.1644(5) 0.0494(8) Uani 0.798(4) 1 d D U P D 1
C3F C 0.2821(4) 0.5207(2) 0.1684(4) 0.0500(9) Uani 0.798(4) 1 d D U P D 1
H3F1 H 0.3628 0.5120 0.1690 0.075 Uiso 0.798(4) 1 d R U P D 1
H3F2 H 0.2668 0.5436 0.2056 0.075 Uiso 0.798(4) 1 d R U P D 1
H3F3 H 0.2579 0.5484 0.1336 0.075 Uiso 0.798(4) 1 d R U P D 1
N1F' N 0.1270(17) 0.3489(6) 0.1595(11) 0.050(3) Uani 0.108(4) 1 d D U P E 2
C2F' C 0.149(2) 0.4050(6) 0.163(3) 0.0533(8) Uani 0.108(4) 1 d D U P E 2
C3F' C 0.197(2) 0.4689(6) 0.166(2) 0.0494(8) Uani 0.108(4) 1 d D U P E 2
H3F4 H 0.1567 0.4962 0.1933 0.074 Uiso 0.108(4) 1 d R U P E 2
H3F5 H 0.1893 0.4883 0.1255 0.074 Uiso 0.108(4) 1 d R U P E 2
H3F6 H 0.2767 0.4670 0.1808 0.074 Uiso 0.108(4) 1 d R U P E 2
N1F" N 0.3121(17) 0.5772(7) 0.1707(12) 0.053(3) Uani 0.094(4) 1 d D U P F 3
C2F" C 0.264(2) 0.5269(7) 0.169(3) 0.0496(17) Uani 0.094(4) 1 d D U P F 3
C3F" C 0.222(3) 0.4618(7) 0.165(4) 0.0501(18) Uani 0.094(4) 1 d D U P F 3
H3F7 H 0.1399 0.4676 0.1609 0.075 Uiso 0.094(4) 1 d R U P F 3
H3F8 H 0.2435 0.4373 0.2026 0.075 Uiso 0.094(4) 1 d R U P F 3
H3F9 H 0.2450 0.4372 0.1307 0.075 Uiso 0.094(4) 1 d R U P F 3


_geom_special_details            
; 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1A 1.9318(16) . ?
Fe1 O34A 1.9554(16) . ?
Fe1 O1 1.9688(16) . ?
Fe1 N16A 2.1716(19) . ?
Fe1 N23A 2.1720(19) . ?
Fe1 N12A 2.1721(18) . ?
Fe2 O1B 1.9131(15) . ?
Fe2 O34B 1.9311(15) . ?
Fe2 O1 2.0029(16) . ?
Fe2 N12B 2.1687(19) . ?
Fe2 N23B 2.1760(18) . ?
Fe2 N16B 2.1988(19) . ?
O1 H1 0.72(3) . ?
O1A C2A 1.335(3) . ?
C2A C3A 1.406(3) . ?
C2A C7A 1.414(3) . ?
C3A C4A 1.379(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.386(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.386(3) . ?
C5A N8A 1.456(3) . ?
C6A C7A 1.382(3) . ?
C6A H6A 0.9500 . ?
C7A C11A 1.499(3) . ?
N8A O9A 1.228(3) . ?
N8A O10A 1.234(3) . ?
C11A N12A 1.488(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
N12A C13A 1.475(3) . ?
N12A H12A 1.0000 . ?
C13A C14A 1.542(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.523(3) . ?
C14A C21A 1.533(3) . ?
C14A C22A 1.541(3) . ?
C15A N16A 1.354(3) . ?
C15A C20A 1.378(3) . ?
N16A C17A 1.332(3) . ?
C17A C18A 1.378(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.380(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.382(4) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A N23A 1.487(3) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
N23A C24A 1.490(3) . ?
N23A H23A 1.0000 . ?
C24A C25A 1.496(3) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.386(3) . ?
C25A C30A 1.421(3) . ?
C26A C27A 1.383(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.387(4) . ?
C27A N31A 1.453(3) . ?
C28A C29A 1.379(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.400(3) . ?
C29A H29A 0.9500 . ?
C30A O34A 1.329(3) . ?
N31A O32A 1.232(3) . ?
N31A O33A 1.237(3) . ?
O1B C2B 1.320(3) . ?
C2B C3B 1.408(3) . ?
C2B C7B 1.411(3) . ?
C3B C4B 1.373(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.381(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.394(3) . ?
C5B N8B 1.451(3) . ?
C6B C7B 1.384(3) . ?
C6B H6B 0.9500 . ?
C7B C11B 1.505(3) . ?
N8B O10B 1.223(3) . ?
N8B O9B 1.233(3) . ?
C11B N12B 1.492(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
N12B C13B 1.482(3) . ?
N12B H12B 1.0000 . ?
C13B C14B 1.546(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.525(3) . ?
C14B C21B 1.532(3) . ?
C14B C22B 1.546(3) . ?
C15B N16B 1.352(3) . ?
C15B C20B 1.386(3) . ?
N16B C17B 1.341(3) . ?
C17B C18B 1.379(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.386(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.384(3) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B N23B 1.478(3) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
N23B C24B 1.497(3) . ?
N23B H23B 1.0000 . ?
C24B C25B 1.502(3) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.386(3) . ?
C25B C30B 1.414(3) . ?
C26B C27B 1.389(3) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.387(3) . ?
C27B N31B 1.454(3) . ?
C28B C29B 1.379(3) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.405(3) . ?
C29B H29B 0.9500 . ?
C30B O34B 1.324(3) . ?
N31B O32B 1.227(3) . ?
N31B O33B 1.231(3) . ?
Cl1C O4C 1.427(4) . ?
Cl1C O2C 1.427(4) . ?
Cl1C O3C 1.433(4) . ?
Cl1C O1C 1.435(4) . ?
Cl1' O2C' 1.426(4) . ?
Cl1' O3C' 1.428(4) . ?
Cl1' O1C' 1.430(4) . ?
Cl1' O4C' 1.438(4) . ?
Cl1" O2C" 1.428(4) . ?
Cl1" O1C" 1.429(4) . ?
Cl1" O3C" 1.430(4) . ?
Cl1" O4C" 1.434(4) . ?
O1E H1E1 0.9213 . ?
O1E H1E2 0.8997 . ?
N1F C2F 1.165(6) . ?
C2F C3F 1.407(6) . ?
C3F H3F1 0.9800 . ?
C3F H3F2 0.9800 . ?
C3F H3F3 0.9800 . ?
N1F' C2F' 1.168(8) . ?
C2F' C3F' 1.412(8) . ?
C3F' H3F4 0.9800 . ?
C3F' H3F5 0.9800 . ?
C3F' H3F6 0.9800 . ?
N1F" C2F" 1.167(8) . ?
C2F" C3F" 1.410(8) . ?
C3F" H3F7 0.9800 . ?
C3F" H3F8 0.9800 . ?
C3F" H3F9 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
O1A Fe1 O34A 98.87(7) . . ?
O1A Fe1 O1 92.90(7) . . ?
O34A Fe1 O1 94.57(7) . . ?
O1A Fe1 N16A 92.16(7) . . ?
O34A Fe1 N16A 166.24(7) . . ?
O1 Fe1 N16A 93.06(7) . . ?
O1A Fe1 N23A 168.67(7) . . ?
O34A Fe1 N23A 89.74(7) . . ?
O1 Fe1 N23A 93.74(7) . . ?
N16A Fe1 N23A 78.34(7) . . ?
O1A Fe1 N12A 90.53(7) . . ?
O34A Fe1 N12A 84.16(7) . . ?
O1 Fe1 N12A 176.49(7) . . ?
N16A Fe1 N12A 87.55(7) . . ?
N23A Fe1 N12A 82.99(7) . . ?
O1B Fe2 O34B 92.57(7) . . ?
O1B Fe2 O1 98.98(7) . . ?
O34B Fe2 O1 94.82(7) . . ?
O1B Fe2 N12B 91.10(7) . . ?
O34B Fe2 N12B 173.91(7) . . ?
O1 Fe2 N12B 89.41(7) . . ?
O1B Fe2 N23B 171.45(7) . . ?
O34B Fe2 N23B 89.75(6) . . ?
O1 Fe2 N23B 89.01(7) . . ?
N12B Fe2 N23B 85.93(7) . . ?
O1B Fe2 N16B 90.88(7) . . ?
O34B Fe2 N16B 91.39(7) . . ?
O1 Fe2 N16B 168.08(7) . . ?
N12B Fe2 N16B 83.68(7) . . ?
N23B Fe2 N16B 80.84(7) . . ?
Fe1 O1 Fe2 140.06(9) . . ?
Fe1 O1 H1 113(2) . . ?
Fe2 O1 H1 105(2) . . ?
C2A O1A Fe1 126.39(14) . . ?
O1A C2A C3A 120.1(2) . . ?
O1A C2A C7A 120.8(2) . . ?
C3A C2A C7A 119.1(2) . . ?
C4A C3A C2A 120.8(2) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C3A C4A C5A 118.9(2) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C4A C5A C6A 121.7(2) . . ?
C4A C5A N8A 120.0(2) . . ?
C6A C5A N8A 118.2(2) . . ?
C7A C6A C5A 119.7(2) . . ?
C7A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
C6A C7A C2A 119.7(2) . . ?
C6A C7A C11A 120.2(2) . . ?
C2A C7A C11A 120.1(2) . . ?
O9A N8A O10A 123.2(2) . . ?
O9A N8A C5A 118.1(2) . . ?
O10A N8A C5A 118.7(2) . . ?
N12A C11A C7A 111.69(18) . . ?
N12A C11A H11A 109.3 . . ?
C7A C11A H11A 109.3 . . ?
N12A C11A H11B 109.3 . . ?
C7A C11A H11B 109.3 . . ?
H11A C11A H11B 107.9 . . ?
C13A N12A C11A 113.32(17) . . ?
C13A N12A Fe1 117.31(14) . . ?
C11A N12A Fe1 110.65(13) . . ?
C13A N12A H12A 104.7 . . ?
C11A N12A H12A 104.7 . . ?
Fe1 N12A H12A 104.7 . . ?
N12A C13A C14A 112.76(18) . . ?
N12A C13A H13A 109.0 . . ?
C14A C13A H13A 109.0 . . ?
N12A C13A H13B 109.0 . . ?
C14A C13A H13B 109.0 . . ?
H13A C13A H13B 107.8 . . ?
C15A C14A C21A 111.58(18) . . ?
C15A C14A C22A 111.18(18) . . ?
C21A C14A C22A 107.18(18) . . ?
C15A C14A C13A 108.96(18) . . ?
C21A C14A C13A 106.81(18) . . ?
C22A C14A C13A 111.06(18) . . ?
N16A C15A C20A 120.1(2) . . ?
N16A C15A C14A 116.60(19) . . ?
C20A C15A C14A 123.3(2) . . ?
C17A N16A C15A 119.0(2) . . ?
C17A N16A Fe1 117.57(16) . . ?
C15A N16A Fe1 123.04(15) . . ?
N16A C17A C18A 123.5(2) . . ?
N16A C17A H17A 118.2 . . ?
C18A C17A H17A 118.2 . . ?
C17A C18A C19A 117.9(2) . . ?
C17A C18A H18A 121.1 . . ?
C19A C18A H18A 121.1 . . ?
C18A C19A C20A 118.9(2) . . ?
C18A C19A H19A 120.6 . . ?
C20A C19A H19A 120.6 . . ?
C15A C20A C19A 120.7(2) . . ?
C15A C20A H20A 119.7 . . ?
C19A C20A H20A 119.7 . . ?
C14A C21A H21A 109.5 . . ?
C14A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C14A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N23A C22A C14A 114.39(17) . . ?
N23A C22A H22A 108.7 . . ?
C14A C22A H22A 108.7 . . ?
N23A C22A H22B 108.7 . . ?
C14A C22A H22B 108.7 . . ?
H22A C22A H22B 107.6 . . ?
C22A N23A C24A 112.58(17) . . ?
C22A N23A Fe1 117.18(13) . . ?
C24A N23A Fe1 111.77(13) . . ?
C22A N23A H23A 104.6 . . ?
C24A N23A H23A 104.6 . . ?
Fe1 N23A H23A 104.6 . . ?
N23A C24A C25A 113.39(18) . . ?
N23A C24A H24A 108.9 . . ?
C25A C24A H24A 108.9 . . ?
N23A C24A H24B 108.9 . . ?
C25A C24A H24B 108.9 . . ?
H24A C24A H24B 107.7 . . ?
C26A C25A C30A 119.1(2) . . ?
C26A C25A C24A 120.9(2) . . ?
C30A C25A C24A 119.8(2) . . ?
C27A C26A C25A 119.9(2) . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 121.9(2) . . ?
C26A C27A N31A 118.9(2) . . ?
C28A C27A N31A 119.2(2) . . ?
C29A C28A C27A 118.8(2) . . ?
C29A C28A H28A 120.6 . . ?
C27A C28A H28A 120.6 . . ?
C28A C29A C30A 120.9(2) . . ?
C28A C29A H29A 119.5 . . ?
C30A C29A H29A 119.5 . . ?
O34A C30A C29A 120.6(2) . . ?
O34A C30A C25A 119.9(2) . . ?
C29A C30A C25A 119.4(2) . . ?
O32A N31A O33A 123.0(2) . . ?
O32A N31A C27A 118.9(2) . . ?
O33A N31A C27A 118.0(3) . . ?
C30A O34A Fe1 127.22(14) . . ?
C2B O1B Fe2 125.96(14) . . ?
O1B C2B C3B 119.2(2) . . ?
O1B C2B C7B 120.7(2) . . ?
C3B C2B C7B 120.0(2) . . ?
C4B C3B C2B 120.3(2) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C3B C4B C5B 118.9(2) . . ?
C3B C4B H4B 120.6 . . ?
C5B C4B H4B 120.6 . . ?
C4B C5B C6B 122.4(2) . . ?
C4B C5B N8B 118.4(2) . . ?
C6B C5B N8B 119.2(2) . . ?
C7B C6B C5B 119.2(2) . . ?
C7B C6B H6B 120.4 . . ?
C5B C6B H6B 120.4 . . ?
C6B C7B C2B 119.1(2) . . ?
C6B C7B C11B 121.4(2) . . ?
C2B C7B C11B 119.3(2) . . ?
O10B N8B O9B 122.7(2) . . ?
O10B N8B C5B 118.6(2) . . ?
O9B N8B C5B 118.7(2) . . ?
N12B C11B C7B 113.50(18) . . ?
N12B C11B H11C 108.9 . . ?
C7B C11B H11C 108.9 . . ?
N12B C11B H11D 108.9 . . ?
C7B C11B H11D 108.9 . . ?
H11C C11B H11D 107.7 . . ?
C13B N12B C11B 110.69(17) . . ?
C13B N12B Fe2 117.57(13) . . ?
C11B N12B Fe2 111.43(14) . . ?
C13B N12B H12B 105.4 . . ?
C11B N12B H12B 105.4 . . ?
Fe2 N12B H12B 105.4 . . ?
N12B C13B C14B 114.02(17) . . ?
N12B C13B H13C 108.7 . . ?
C14B C13B H13C 108.7 . . ?
N12B C13B H13D 108.7 . . ?
C14B C13B H13D 108.7 . . ?
H13C C13B H13D 107.6 . . ?
C15B C14B C21B 112.24(19) . . ?
C15B C14B C13B 108.52(18) . . ?
C21B C14B C13B 107.60(18) . . ?
C15B C14B C22B 111.30(17) . . ?
C21B C14B C22B 106.57(18) . . ?
C13B C14B C22B 110.55(18) . . ?
N16B C15B C20B 120.5(2) . . ?
N16B C15B C14B 115.68(19) . . ?
C20B C15B C14B 123.9(2) . . ?
C17B N16B C15B 119.28(19) . . ?
C17B N16B Fe2 116.72(15) . . ?
C15B N16B Fe2 121.64(15) . . ?
N16B C17B C18B 123.1(2) . . ?
N16B C17B H17B 118.4 . . ?
C18B C17B H17B 118.4 . . ?
C17B C18B C19B 117.7(2) . . ?
C17B C18B H18B 121.1 . . ?
C19B C18B H18B 121.1 . . ?
C20B C19B C18B 119.6(2) . . ?
C20B C19B H19B 120.2 . . ?
C18B C19B H19B 120.2 . . ?
C19B C20B C15B 119.7(2) . . ?
C19B C20B H20B 120.1 . . ?
C15B C20B H20B 120.1 . . ?
C14B C21B H21D 109.5 . . ?
C14B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C14B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N23B C22B C14B 115.35(17) . . ?
N23B C22B H22C 108.4 . . ?
C14B C22B H22C 108.4 . . ?
N23B C22B H22D 108.4 . . ?
C14B C22B H22D 108.4 . . ?
H22C C22B H22D 107.5 . . ?
C22B N23B C24B 112.38(17) . . ?
C22B N23B Fe2 115.61(13) . . ?
C24B N23B Fe2 111.15(13) . . ?
C22B N23B H23B 105.6 . . ?
C24B N23B H23B 105.6 . . ?
Fe2 N23B H23B 105.6 . . ?
N23B C24B C25B 110.08(17) . . ?
N23B C24B H24C 109.6 . . ?
C25B C24B H24C 109.6 . . ?
N23B C24B H24D 109.6 . . ?
C25B C24B H24D 109.6 . . ?
H24C C24B H24D 108.2 . . ?
C26B C25B C30B 119.8(2) . . ?
C26B C25B C24B 120.78(19) . . ?
C30B C25B C24B 119.38(19) . . ?
C25B C26B C27B 119.2(2) . . ?
C25B C26B H26B 120.4 . . ?
C27B C26B H26B 120.4 . . ?
C28B C27B C26B 122.2(2) . . ?
C28B C27B N31B 119.6(2) . . ?
C26B C27B N31B 118.2(2) . . ?
C29B C28B C27B 118.6(2) . . ?
C29B C28B H28B 120.7 . . ?
C27B C28B H28B 120.7 . . ?
C28B C29B C30B 121.0(2) . . ?
C28B C29B H29B 119.5 . . ?
C30B C29B H29B 119.5 . . ?
O34B C30B C29B 120.4(2) . . ?
O34B C30B C25B 120.5(2) . . ?
C29B C30B C25B 119.1(2) . . ?
O32B N31B O33B 123.5(2) . . ?
O32B N31B C27B 118.2(2) . . ?
O33B N31B C27B 118.3(2) . . ?
C30B O34B Fe2 124.93(13) . . ?
O4C Cl1C O2C 109.8(3) . . ?
O4C Cl1C O3C 110.4(3) . . ?
O2C Cl1C O3C 109.0(3) . . ?
O4C Cl1C O1C 108.9(4) . . ?
O2C Cl1C O1C 109.1(4) . . ?
O3C Cl1C O1C 109.5(3) . . ?
O2C' Cl1' O3C' 110.1(4) . . ?
O2C' Cl1' O1C' 109.7(4) . . ?
O3C' Cl1' O1C' 109.4(4) . . ?
O2C' Cl1' O4C' 109.4(4) . . ?
O3C' Cl1' O4C' 109.2(4) . . ?
O1C' Cl1' O4C' 109.0(4) . . ?
O2C" Cl1" O1C" 109.8(4) . . ?
O2C" Cl1" O3C" 109.5(4) . . ?
O1C" Cl1" O3C" 109.4(4) . . ?
O2C" Cl1" O4C" 109.6(4) . . ?
O1C" Cl1" O4C" 109.7(4) . . ?
O3C" Cl1" O4C" 108.8(4) . . ?
H1E1 O1E H1E2 96.1 . . ?
N1F C2F C3F 178.6(9) . . ?
C2F C3F H3F1 109.2 . . ?
C2F C3F H3F2 109.6 . . ?
H3F1 C3F H3F2 109.5 . . ?
C2F C3F H3F3 109.6 . . ?
H3F1 C3F H3F3 109.5 . . ?
H3F2 C3F H3F3 109.5 . . ?
N1F' C2F' C3F' 169(3) . . ?
C2F' C3F' H3F4 109.1 . . ?
C2F' C3F' H3F5 108.4 . . ?
H3F4 C3F' H3F5 109.5 . . ?
C2F' C3F' H3F6 110.9 . . ?
H3F4 C3F' H3F6 109.5 . . ?
H3F5 C3F' H3F6 109.5 . . ?
N1F" C2F" C3F" 171(3) . . ?
C2F" C3F" H3F7 104.1 . . ?
C2F" C3F" H3F8 111.1 . . ?
H3F7 C3F" H3F8 109.5 . . ?
C2F" C3F" H3F9 113.1 . . ?
H3F7 C3F" H3F9 109.5 . . ?
H3F8 C3F" H3F9 109.5 . . ?

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
Fe1 O1A C2A C3A 137.13(19) . . . . ?
Fe1 O1A C2A C7A -42.7(3) . . . . ?
O1A C2A C3A C4A -179.9(2) . . . . ?
C7A C2A C3A C4A -0.1(3) . . . . ?
C2A C3A C4A C5A 0.5(4) . . . . ?
C3A C4A C5A C6A -0.8(4) . . . . ?
C3A C4A C5A N8A 177.7(2) . . . . ?
C4A C5A C6A C7A 0.5(4) . . . . ?
N8A C5A C6A C7A -178.0(2) . . . . ?
C5A C6A C7A C2A -0.1(3) . . . . ?
C5A C6A C7A C11A -179.0(2) . . . . ?
O1A C2A C7A C6A 179.7(2) . . . . ?
C3A C2A C7A C6A -0.1(3) . . . . ?
O1A C2A C7A C11A -1.4(3) . . . . ?
C3A C2A C7A C11A 178.8(2) . . . . ?
C4A C5A N8A O9A -0.1(3) . . . . ?
C6A C5A N8A O9A 178.4(2) . . . . ?
C4A C5A N8A O10A -179.5(2) . . . . ?
C6A C5A N8A O10A -0.9(3) . . . . ?
C6A C7A C11A N12A -122.8(2) . . . . ?
C2A C7A C11A N12A 58.3(3) . . . . ?
C7A C11A N12A C13A 71.2(2) . . . . ?
C7A C11A N12A Fe1 -63.0(2) . . . . ?
C11A N12A C13A C14A -165.61(18) . . . . ?
Fe1 N12A C13A C14A -34.7(2) . . . . ?
N12A C13A C14A C15A 82.4(2) . . . . ?
N12A C13A C14A C21A -156.91(19) . . . . ?
N12A C13A C14A C22A -40.4(2) . . . . ?
C21A C14A C15A N16A -173.9(2) . . . . ?
C22A C14A C15A N16A 66.5(3) . . . . ?
C13A C14A C15A N16A -56.2(3) . . . . ?
C21A C14A C15A C20A 3.4(3) . . . . ?
C22A C14A C15A C20A -116.2(2) . . . . ?
C13A C14A C15A C20A 121.0(2) . . . . ?
C20A C15A N16A C17A 0.2(3) . . . . ?
C14A C15A N16A C17A 177.5(2) . . . . ?
C20A C15A N16A Fe1 173.04(18) . . . . ?
C14A C15A N16A Fe1 -9.6(3) . . . . ?
C15A N16A C17A C18A 0.3(4) . . . . ?
Fe1 N16A C17A C18A -172.9(2) . . . . ?
N16A C17A C18A C19A -0.3(4) . . . . ?
C17A C18A C19A C20A -0.2(4) . . . . ?
N16A C15A C20A C19A -0.7(4) . . . . ?
C14A C15A C20A C19A -177.9(2) . . . . ?
C18A C19A C20A C15A 0.7(4) . . . . ?
C15A C14A C22A N23A -43.1(3) . . . . ?
C21A C14A C22A N23A -165.26(18) . . . . ?
C13A C14A C22A N23A 78.4(2) . . . . ?
C14A C22A N23A C24A -160.39(18) . . . . ?
C14A C22A N23A Fe1 -28.7(2) . . . . ?
C22A N23A C24A C25A 74.4(2) . . . . ?
Fe1 N23A C24A C25A -59.9(2) . . . . ?
N23A C24A C25A C26A -126.5(2) . . . . ?
N23A C24A C25A C30A 58.4(3) . . . . ?
C30A C25A C26A C27A -1.0(3) . . . . ?
C24A C25A C26A C27A -176.0(2) . . . . ?
C25A C26A C27A C28A -0.7(4) . . . . ?
C25A C26A C27A N31A 177.9(2) . . . . ?
C26A C27A C28A C29A 1.3(4) . . . . ?
N31A C27A C28A C29A -177.3(2) . . . . ?
C27A C28A C29A C30A -0.3(4) . . . . ?
C28A C29A C30A O34A 179.1(2) . . . . ?
C28A C29A C30A C25A -1.3(3) . . . . ?
C26A C25A C30A O34A -178.4(2) . . . . ?
C24A C25A C30A O34A -3.3(3) . . . . ?
C26A C25A C30A C29A 1.9(3) . . . . ?
C24A C25A C30A C29A 177.1(2) . . . . ?
C26A C27A N31A O32A -3.4(4) . . . . ?
C28A C27A N31A O32A 175.2(2) . . . . ?
C26A C27A N31A O33A 177.6(2) . . . . ?
C28A C27A N31A O33A -3.8(4) . . . . ?
C29A C30A O34A Fe1 136.26(18) . . . . ?
C25A C30A O34A Fe1 -43.4(3) . . . . ?
Fe2 O1B C2B C3B -137.09(18) . . . . ?
Fe2 O1B C2B C7B 43.9(3) . . . . ?
O1B C2B C3B C4B 178.3(2) . . . . ?
C7B C2B C3B C4B -2.7(3) . . . . ?
C2B C3B C4B C5B 1.0(3) . . . . ?
C3B C4B C5B C6B 1.1(4) . . . . ?
C3B C4B C5B N8B -176.9(2) . . . . ?
C4B C5B C6B C7B -1.4(4) . . . . ?
N8B C5B C6B C7B 176.6(2) . . . . ?
C5B C6B C7B C2B -0.4(3) . . . . ?
C5B C6B C7B C11B 174.6(2) . . . . ?
O1B C2B C7B C6B -178.7(2) . . . . ?
C3B C2B C7B C6B 2.4(3) . . . . ?
O1B C2B C7B C11B 6.3(3) . . . . ?
C3B C2B C7B C11B -172.7(2) . . . . ?
C4B C5B N8B O10B 175.6(2) . . . . ?
C6B C5B N8B O10B -2.4(4) . . . . ?
C4B C5B N8B O9B -2.5(3) . . . . ?
C6B C5B N8B O9B 179.5(2) . . . . ?
C6B C7B C11B N12B 125.2(2) . . . . ?
C2B C7B C11B N12B -59.8(3) . . . . ?
C7B C11B N12B C13B -76.9(2) . . . . ?
C7B C11B N12B Fe2 55.9(2) . . . . ?
C11B N12B C13B C14B 158.89(18) . . . . ?
Fe2 N12B C13B C14B 29.3(2) . . . . ?
N12B C13B C14B C15B -79.8(2) . . . . ?
N12B C13B C14B C21B 158.56(19) . . . . ?
N12B C13B C14B C22B 42.5(2) . . . . ?
C21B C14B C15B N16B 167.99(19) . . . . ?
C13B C14B C15B N16B 49.2(2) . . . . ?
C22B C14B C15B N16B -72.7(2) . . . . ?
C21B C14B C15B C20B -10.9(3) . . . . ?
C13B C14B C15B C20B -129.7(2) . . . . ?
C22B C14B C15B C20B 108.4(2) . . . . ?
C20B C15B N16B C17B 3.0(3) . . . . ?
C14B C15B N16B C17B -175.93(18) . . . . ?
C20B C15B N16B Fe2 -158.92(16) . . . . ?
C14B C15B N16B Fe2 22.1(2) . . . . ?
C15B N16B C17B C18B -2.5(3) . . . . ?
Fe2 N16B C17B C18B 160.35(17) . . . . ?
N16B C17B C18B C19B -0.6(3) . . . . ?
C17B C18B C19B C20B 3.1(3) . . . . ?
C18B C19B C20B C15B -2.6(3) . . . . ?
N16B C15B C20B C19B -0.5(3) . . . . ?
C14B C15B C20B C19B 178.4(2) . . . . ?
C15B C14B C22B N23B 39.9(3) . . . . ?
C21B C14B C22B N23B 162.62(19) . . . . ?
C13B C14B C22B N23B -80.7(2) . . . . ?
C14B C22B N23B C24B -96.8(2) . . . . ?
C14B C22B N23B Fe2 32.3(2) . . . . ?
C22B N23B C24B C25B -165.80(17) . . . . ?
Fe2 N23B C24B C25B 62.86(19) . . . . ?
N23B C24B C25B C26B 118.4(2) . . . . ?
N23B C24B C25B C30B -60.2(3) . . . . ?
C30B C25B C26B C27B -1.0(3) . . . . ?
C24B C25B C26B C27B -179.6(2) . . . . ?
C25B C26B C27B C28B 0.6(3) . . . . ?
C25B C26B C27B N31B 177.39(19) . . . . ?
C26B C27B C28B C29B -0.6(3) . . . . ?
N31B C27B C28B C29B -177.3(2) . . . . ?
C27B C28B C29B C30B 0.9(3) . . . . ?
C28B C29B C30B O34B 177.3(2) . . . . ?
C28B C29B C30B C25B -1.3(3) . . . . ?
C26B C25B C30B O34B -177.31(19) . . . . ?
C24B C25B C30B O34B 1.3(3) . . . . ?
C26B C25B C30B C29B 1.3(3) . . . . ?
C24B C25B C30B C29B 179.91(19) . . . . ?
C28B C27B N31B O32B 173.2(2) . . . . ?
C26B C27B N31B O32B -3.7(3) . . . . ?
C28B C27B N31B O33B -5.9(3) . . . . ?
C26B C27B N31B O33B 177.3(2) . . . . ?
C29B C30B O34B Fe2 -130.48(18) . . . . ?
C25B C30B O34B Fe2 48.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O1E 0.72(3) 2.17(3) 2.872(2) 166(3) .
N12A H12A N1F' 1.00 1.98 2.84(2) 142.4 4_666
C18A H18A O9A 0.95 2.52 3.066(3) 116.8 3_556
N23A H23A O1E 1.00 2.02 2.933(3) 150.4 .
C24A H24A Cl1C 0.99 2.97 3.832(4) 145.6 4_566
C24A H24A O1C 0.99 2.49 3.464(8) 169.4 4_566
C24A H24A O3C 0.99 2.58 3.233(6) 123.2 4_566
C24A H24A Cl1' 0.99 2.98 3.803(4) 141.8 4_566
C24A H24A O3C' 0.99 2.61 3.428(7) 140.2 4_566
C24A H24A O1C" 0.99 2.52 3.501(12) 171.8 4_566
C29A H29A O10A 0.95 2.66 3.303(3) 125.9 3_656
C6B H6B O3C' 0.95 2.40 3.290(5) 155.0 1_455
C6B H6B O3C" 0.95 2.58 3.436(8) 150.0 1_455
C11B H11C O9A 0.99 2.45 3.109(3) 123.7 3_556
N12B H12B O1A 1.00 2.01 2.981(2) 162.9 .
C22B H22D O9B 0.99 2.28 3.264(3) 172.2 1_655
N23B H23B O34A 1.00 1.86 2.860(2) 175.4 .
C24B H24C N16B 0.99 2.63 3.188(3) 115.5 .
C24B H24C O32B 0.99 2.57 3.373(3) 138.4 3_666
C24B H24D O9B 0.99 2.66 3.518(3) 145.8 1_655
O1E H1E1 O33A 0.92 1.99 2.820(3) 148.5 1_455
O1E H1E2 O4C" 0.90 2.38 3.104(9) 138.1 4_566
C3F H3F2 O33B 0.98 2.59 3.131(8) 115.0 3_666

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.074

_shelxl_version_number           2013-3

_iucr_refine_instruction_details 
; 
TITL 12102 in P2(1)/n 
CELL 0.71073  11.9637  20.2286  22.2512  90.000  95.204  90.000 
ZERR    4.00   0.0006   0.0011   0.0012   0.000   0.002   0.000 
LATT 1 
SYMM 0.5-X, 0.5+Y, 0.5-Z 
SFAC C   H   N  O  Cl Fe 
UNIT 196 216 44 72 12 8 
TEMP -173 
SIZE 0.12 0.50 0.50 
  
sump 1.0 0.0001 1 2 1 3 1 4 
eadp cl1c cl1' cl1" 
eadp n1f c2f' 
eadp c2f c3f' 
simu 0.012 o1c > o4c o1c' > o4c' o1c" > o4c" 
delu 0.012 cl1" > o4c" 
delu 0.012 cl1' > o4c' 
delu 0.012 cl1c > o4c 
sadi 0.009 o2c" o3c" o2c" o4c" o3c" o4c" o1c" o2c" 
sadi 0.009 o1c" o2c" o1c" o3c" o1c" o4c" o1c o2c 
sadi 0.009 o2c' o3c' o2c' o4c' o3c' o4c' o1c' o2c' 
sadi 0.009 o1c' o2c' o1c' o3c' o1c' o4c' o1c o2c 
sadi 0.009 o1c o2c o1c o3c o1c o4c o2c o3c o2c o4c o3c o4c 
sadi 0.006 cl1" o1c" cl1" o2c" cl1" o3c" cl1" o4c" cl1c o1c 
sadi 0.006 cl1' o1c' cl1' o2c' cl1' o3c' cl1' o4c' cl1c o1c 
sadi 0.006 cl1c o1c cl1c o2c cl1c o3c cl1c o4c 
sadi 0.006 n1f c2f n1f' c2f' n1f" c2f" 
sadi 0.006 c2f c3f c2f' c3f' c2f" c3f" 
sadi 0.006 n1f c3f n1f' c3f' n1f" c3f" 
delu 0.004 n1f c2f c3f 
delu 0.004 n1f' c2f' c3f' 
delu 0.004 n1f" c2f" c3f" 
simu 0.004 n1f > c3f" 
sump 1 0.0001 1 6 1 7 1 8 
  
HTAB O1 O1E 
EQIV $1 x+1/2, -y+1/2, z+1/2 
HTAB N12A N1F'_$1 
EQIV $2 -x, -y, -z+1 
HTAB C18A O9A_$2 
HTAB N23A O1E 
EQIV $3 x-1/2, -y+1/2, z+1/2 
HTAB C24A Cl1C_$3 
HTAB C24A O1C_$3 
HTAB C24A O3C_$3 
HTAB C24A Cl1'_$3 
HTAB C24A O3C'_$3 
HTAB C24A O1C"_$3 
EQIV $4 -x+1, -y, -z+1 
HTAB C29A O10A_$4 
EQIV $5 x-1, y, z 
HTAB C6B O3C'_$5 
HTAB C6B O3C"_$5 
HTAB C11B O9A_$2 
HTAB N12B O1A 
EQIV $6 x+1, y, z 
HTAB C22B O9B_$6 
HTAB N23B O34A 
HTAB C24B N16B 
EQIV $7 -x+1, -y+1, -z+1 
HTAB C24B O32B_$7 
HTAB C24B O9B_$6 
HTAB O1E O33A_$5 
HTAB O1E O4C"_$3 
HTAB C3F O33B_$7 
htab 
wpdb -1 
conf 
  
damp 50 
L.S. 16 
ACTA 
BOND $h 
FMAP 2 
PLAN 20 
WGHT    0.058000    4.000000 
FVAR      24.99992   0.40650   0.34937   0.24404   0.00000   0.79769   0.10863 
FVAR       0.09369 
FE1   6    0.275352    0.218224    0.591554    11.00000    0.01770    0.01264 = 
         0.01511    0.00146    0.00086   -0.00084 
FE2   6    0.117965    0.351072    0.503526    11.00000    0.01425    0.01292 = 
         0.01377   -0.00020    0.00186    0.00010 
O1    4    0.170065    0.291643    0.572441    11.00000    0.02035    0.01549 = 
         0.01429    0.00014    0.00251    0.00192 
H1    2    0.155375    0.308708    0.598918    11.00000   -1.20000 
O1A   4    0.222665    0.169670    0.519753    11.00000    0.02428    0.01709 = 
         0.01824   -0.00101   -0.00175    0.00008 
C2A   1    0.226941    0.104276    0.512300    11.00000    0.02528    0.01651 = 
         0.01624   -0.00130    0.00544   -0.00296 
C3A   1    0.134361    0.070386    0.483603    11.00000    0.02153    0.02819 = 
         0.01975   -0.00191    0.00258   -0.00129 
AFIX  43 
H3A   2    0.068865    0.094334    0.469504    11.00000   -1.20000 
AFIX   0 
C4A   1    0.137401    0.002805    0.475655    11.00000    0.02509    0.02827 = 
         0.01963   -0.00406    0.00479   -0.00905 
AFIX  43 
H4A   2    0.074855   -0.019834    0.455943    11.00000   -1.20000 
AFIX   0 
C5A   1    0.233160   -0.031522    0.496890    11.00000    0.02890    0.01927 = 
         0.02156   -0.00350    0.00863   -0.00576 
C6A   1    0.326102    0.000373    0.525193    11.00000    0.02330    0.01978 = 
         0.02035   -0.00193    0.00482   -0.00115 
AFIX  43 
H6A   2    0.391021   -0.024227    0.539053    11.00000   -1.20000 
AFIX   0 
C7A   1    0.323910    0.068112    0.533161    11.00000    0.02272    0.01907 = 
         0.01438   -0.00201    0.00567   -0.00250 
N8A   3    0.236986   -0.103154    0.491084    11.00000    0.03442    0.02208 = 
         0.02583   -0.00318    0.00876   -0.00791 
O9A   4    0.153605   -0.131434    0.467178    11.00000    0.04313    0.02410 = 
         0.03322   -0.00420    0.00136   -0.01633 
O10A  4    0.323018   -0.132540    0.510784    11.00000    0.04005    0.02123 = 
         0.05699   -0.00735    0.00336    0.00238 
C11A  1    0.424594    0.103270    0.562786    11.00000    0.02151    0.01650 = 
         0.01981   -0.00121    0.00364   -0.00025 
AFIX  23 
H11A  2    0.483921    0.070542    0.574909    11.00000   -1.20000 
H11B  2    0.454292    0.133997    0.533471    11.00000   -1.20000 
AFIX   0 
N12A  3    0.396812    0.141038    0.616857    11.00000    0.02034    0.01218 = 
         0.01776    0.00045    0.00263   -0.00028 
AFIX  13 
H12A  2    0.467427    0.165238    0.630599    11.00000   -1.20000 
AFIX   0 
C13A  1    0.374801    0.098429    0.668287    11.00000    0.02292    0.01532 = 
         0.02048    0.00365    0.00307    0.00235 
AFIX  23 
H13A  2    0.446672    0.079601    0.686130    11.00000   -1.20000 
H13B  2    0.326025    0.061256    0.653441    11.00000   -1.20000 
AFIX   0 
C14A  1    0.317970    0.135881    0.717668    11.00000    0.02042    0.01704 = 
         0.01703    0.00143    0.00354    0.00077 
C15A  1    0.192244    0.139401    0.699716    11.00000    0.02188    0.01477 = 
         0.01801    0.00114    0.00158   -0.00244 
N16A  3    0.160022    0.166958    0.645417    11.00000    0.02096    0.01682 = 
         0.01921    0.00332    0.00032   -0.00349 
C17A  1    0.051151    0.169034    0.626546    11.00000    0.02535    0.03035 = 
         0.02229    0.00634   -0.00097   -0.00534 
AFIX  43 
H17A  2    0.029621    0.188277    0.588295    11.00000   -1.20000 
AFIX   0 
C18A  1   -0.031924    0.144759    0.659539    11.00000    0.02050    0.04289 = 
         0.02869    0.00333   -0.00133   -0.00751 
AFIX  43 
H18A  2   -0.108766    0.147353    0.644640    11.00000   -1.20000 
AFIX   0 
C19A  1    0.000135    0.116561    0.714923    11.00000    0.02457    0.04148 = 
         0.02557    0.00359    0.00699   -0.00973 
AFIX  43 
H19A  2   -0.054449    0.099334    0.739156    11.00000   -1.20000 
AFIX   0 
C20A  1    0.112979    0.113825    0.734505    11.00000    0.02994    0.03029 = 
         0.02003    0.00541    0.00347   -0.00338 
AFIX  43 
H20A  2    0.136174    0.094109    0.772342    11.00000   -1.20000 
AFIX   0 
C21A  1    0.344054    0.097222    0.776509    11.00000    0.02511    0.02385 = 
         0.01796    0.00613    0.00168    0.00328 
AFIX   3 
H21A  2    0.318219    0.051488    0.770796    11.00000   -1.50000 
H21B  2    0.305434    0.117884    0.808674    11.00000   -1.50000 
H21C  2    0.425193    0.097577    0.787683    11.00000   -1.50000 
AFIX   0 
C22A  1    0.368594    0.205481    0.727718    11.00000    0.02040    0.01763 = 
         0.01469    0.00168   -0.00136    0.00071 
AFIX  23 
H22A  2    0.351361    0.221566    0.767872    11.00000   -1.20000 
H22B  2    0.451233    0.202242    0.728159    11.00000   -1.20000 
AFIX   0 
N23A  3    0.327340    0.254928    0.681498    11.00000    0.01611    0.01360 = 
         0.01778    0.00183    0.00025    0.00004 
AFIX  13 
H23A  2    0.257157    0.273020    0.696434    11.00000   -1.20000 
AFIX   0 
C24A  1    0.403384    0.313109    0.679786    11.00000    0.02155    0.01423 = 
         0.02201    0.00111    0.00186   -0.00012 
AFIX  23 
H24A  2    0.423404    0.328696    0.721552    11.00000   -1.20000 
H24B  2    0.362659    0.349331    0.657315    11.00000   -1.20000 
AFIX   0 
C25A  1    0.508890    0.298613    0.650909    11.00000    0.02243    0.01348 = 
         0.02333    0.00381    0.00253   -0.00134 
C26A  1    0.613177    0.312445    0.680565    11.00000    0.02270    0.01882 = 
         0.02533    0.00569    0.00108   -0.00335 
AFIX  43 
H26A  2    0.618657    0.328794    0.720748    11.00000   -1.20000 
AFIX   0 
C27A  1    0.709282    0.302410    0.651570    11.00000    0.01850    0.02496 = 
         0.03461    0.01177   -0.00049   -0.00538 
C28A  1    0.705100    0.277978    0.593181    11.00000    0.02065    0.02982 = 
         0.03419    0.01223    0.00655   -0.00146 
AFIX  43 
H28A  2    0.772156    0.270552    0.574360    11.00000   -1.20000 
AFIX   0 
C29A  1    0.601780    0.264657    0.562934    11.00000    0.02415    0.02239 = 
         0.02544    0.00705    0.00769   -0.00238 
AFIX  43 
H29A  2    0.597829    0.248111    0.522840    11.00000   -1.20000 
AFIX   0 
C30A  1    0.502633    0.275185    0.590509    11.00000    0.01921    0.01228 = 
         0.02221    0.00501    0.00147   -0.00018 
N31A  3    0.817352    0.319424    0.682875    11.00000    0.02073    0.03855 = 
         0.04095    0.01694   -0.00242   -0.00810 
O32A  4    0.819929    0.345213    0.733163    11.00000    0.03199    0.05059 = 
         0.03789    0.00590   -0.00747   -0.01525 
O33A  4    0.902714    0.308056    0.657145    11.00000    0.01993    0.07096 = 
         0.05991    0.00846    0.00365   -0.00605 
O34A  4    0.403264    0.263136    0.560847    11.00000    0.01948    0.01697 = 
         0.01907    0.00335    0.00007   -0.00188 
O1B   4   -0.034437    0.362907    0.520946    11.00000    0.01511    0.02103 = 
         0.02010   -0.00136    0.00296   -0.00137 
C2B   1   -0.124373    0.350230    0.483920    11.00000    0.01773    0.02080 = 
         0.01933    0.00721    0.00426   -0.00196 
C3B   1   -0.214139    0.395469    0.479865    11.00000    0.01896    0.02063 = 
         0.02500    0.00333    0.00621    0.00058 
AFIX  43 
H3B   2   -0.210155    0.433939    0.504454    11.00000   -1.20000 
AFIX   0 
C4B   1   -0.307461    0.384269    0.440535    11.00000    0.01630    0.02428 = 
         0.03066    0.01070    0.00605    0.00043 
AFIX  43 
H4B   2   -0.367699    0.415035    0.437221    11.00000   -1.20000 
AFIX   0 
C5B   1   -0.312239    0.327541    0.405899    11.00000    0.01588    0.02981 = 
         0.02771    0.00989   -0.00082   -0.00621 
C6B   1   -0.226516    0.280622    0.410088    11.00000    0.02265    0.02121 = 
         0.02522    0.00398    0.00195   -0.00674 
AFIX  43 
H6B   2   -0.232969    0.241595    0.386276    11.00000   -1.20000 
AFIX   0 
C7B   1   -0.131882    0.291626    0.449384    11.00000    0.01924    0.01842 = 
         0.02056    0.00515    0.00301   -0.00174 
N8B   3   -0.408623    0.317815    0.362299    11.00000    0.02403    0.03148 = 
         0.03712    0.00833   -0.00383   -0.00744 
O9B   4   -0.484422    0.359342    0.359242    11.00000    0.01615    0.05483 = 
         0.03661    0.01394    0.00154    0.00147 
O10B  4   -0.409943    0.269658    0.329024    11.00000    0.05015    0.03466 = 
         0.07552   -0.00621   -0.03321   -0.00142 
C11B  1   -0.041491    0.240063    0.459753    11.00000    0.01904    0.01549 = 
         0.02468    0.00148    0.00029   -0.00403 
AFIX  23 
H11C  2   -0.040002    0.224007    0.501847    11.00000   -1.20000 
H11D  2   -0.060415    0.202060    0.432690    11.00000   -1.20000 
AFIX   0 
N12B  3    0.072535    0.264682    0.448971    11.00000    0.01681    0.01476 = 
         0.01822    0.00152    0.00030   -0.00094 
AFIX  13 
H12B  2    0.125583    0.229173    0.464628    11.00000   -1.20000 
AFIX   0 
C13B  1    0.085176    0.268788    0.383456    11.00000    0.02057    0.01809 = 
         0.01749   -0.00462   -0.00068   -0.00180 
AFIX  23 
H13C  2    0.013193    0.283755    0.362371    11.00000   -1.20000 
H13D  2    0.100890    0.223998    0.368388    11.00000   -1.20000 
AFIX   0 
C14B  1    0.179401    0.316022    0.367171    11.00000    0.01853    0.01975 = 
         0.01451   -0.00433    0.00147   -0.00045 
C15B  1    0.135417    0.386764    0.367935    11.00000    0.01391    0.02044 = 
         0.01512   -0.00288   -0.00082   -0.00289 
N16B  3    0.084826    0.404141    0.417518    11.00000    0.01599    0.01630 = 
         0.01576   -0.00162    0.00091   -0.00064 
C17B  1    0.037808    0.464163    0.419981    11.00000    0.01648    0.02002 = 
         0.01756   -0.00167    0.00083   -0.00074 
AFIX  43 
H17B  2   -0.000080    0.475098    0.454360    11.00000   -1.20000 
AFIX   0 
C18B  1    0.041847    0.510753    0.374986    11.00000    0.01875    0.01595 = 
         0.02206   -0.00071   -0.00356   -0.00292 
AFIX  43 
H18B  2    0.007066    0.552712    0.377865    11.00000   -1.20000 
AFIX   0 
C19B  1    0.098420    0.494246    0.325401    11.00000    0.02158    0.02435 = 
         0.02110    0.00481   -0.00168   -0.00755 
AFIX  43 
H19B  2    0.106271    0.525775    0.294423    11.00000   -1.20000 
AFIX   0 
C20B  1    0.143393    0.431521    0.321328    11.00000    0.02057    0.02523 = 
         0.01603   -0.00203    0.00129   -0.00481 
AFIX  43 
H20B  2    0.179575    0.419194    0.286734    11.00000   -1.20000 
AFIX   0 
C21B  1    0.212701    0.295831    0.304876    11.00000    0.02593    0.02704 = 
         0.01808   -0.00822    0.00446   -0.00017 
AFIX   3 
H21D  2    0.271281    0.325658    0.292878    11.00000   -1.50000 
H21E  2    0.146940    0.298532    0.275326    11.00000   -1.50000 
H21F  2    0.241181    0.250382    0.306574    11.00000   -1.50000 
AFIX   0 
C22B  1    0.285199    0.307293    0.411759    11.00000    0.01725    0.01757 = 
         0.01779   -0.00460    0.00312    0.00102 
AFIX  23 
H22C  2    0.296195    0.259507    0.419887    11.00000   -1.20000 
H22D  2    0.351057    0.323189    0.392010    11.00000   -1.20000 
AFIX   0 
N23B  3    0.282620    0.341982    0.470061    11.00000    0.01707    0.01447 = 
         0.01363   -0.00022    0.00149   -0.00104 
AFIX  13 
H23B  2    0.327834    0.313991    0.500304    11.00000   -1.20000 
AFIX   0 
C24B  1    0.341352    0.407333    0.470712    11.00000    0.01956    0.01609 = 
         0.01401    0.00013    0.00260   -0.00273 
AFIX  23 
H24C  2    0.294861    0.439534    0.446020    11.00000   -1.20000 
H24D  2    0.413822    0.402491    0.452929    11.00000   -1.20000 
AFIX   0 
C25B  1    0.361798    0.432377    0.534289    11.00000    0.01925    0.01184 = 
         0.01548    0.00069    0.00122   -0.00099 
C26B  1    0.469992    0.442874    0.560324    11.00000    0.02000    0.01424 = 
         0.01858    0.00231    0.00441   -0.00249 
AFIX  43 
H26B  2    0.532617    0.434603    0.538044    11.00000   -1.20000 
AFIX   0 
C27B  1    0.485803    0.465629    0.619368    11.00000    0.02123    0.01433 = 
         0.01976    0.00307   -0.00192   -0.00229 
C28B  1    0.396703    0.477740    0.653628    11.00000    0.02896    0.01303 = 
         0.01699   -0.00134   -0.00084   -0.00194 
AFIX  43 
H28B  2    0.409612    0.492932    0.694061    11.00000   -1.20000 
AFIX   0 
C29B  1    0.289000    0.467261    0.627759    11.00000    0.02508    0.01128 = 
         0.01848    0.00023    0.00489    0.00157 
AFIX  43 
H29B  2    0.227157    0.475957    0.650507    11.00000   -1.20000 
AFIX   0 
C30B  1    0.269356    0.443914    0.568257    11.00000    0.02067    0.00863 = 
         0.02027    0.00227    0.00301    0.00058 
N31B  3    0.600222    0.473531    0.646532    11.00000    0.02674    0.02158 = 
         0.02248    0.00285   -0.00354   -0.00785 
O32B  4    0.677283    0.456527    0.617146    11.00000    0.01923    0.03047 = 
         0.03146    0.00078    0.00032   -0.00418 
O33B  4    0.614570    0.496087    0.698023    11.00000    0.03545    0.05059 = 
         0.02341   -0.00715   -0.00560   -0.01122 
O34B  4    0.165787    0.431606    0.544796    11.00000    0.01703    0.01419 = 
         0.01843   -0.00114    0.00152    0.00151 
PART   1 
CL1C  5    0.846670    0.096404    0.325249    21.00000    0.04060    0.04088 = 
         0.01957    0.00376    0.00615   -0.00249 
O1C   4    0.962124    0.111783    0.318994    21.00000    0.05351    0.10281 = 
         0.06428    0.03893    0.00583   -0.01340 
O2C   4    0.829461    0.093976    0.387846    21.00000    0.11860    0.05443 = 
         0.02602   -0.00251    0.02275   -0.00707 
O3C   4    0.776344    0.146779    0.296704    21.00000    0.04989    0.04409 = 
         0.04244    0.00607    0.01030   -0.00150 
O4C   4    0.820970    0.033701    0.298063    21.00000    0.08687    0.03530 = 
         0.05476   -0.02271    0.01260   -0.00185 
PART   2 
CL1'  5    0.839692    0.086259    0.316956    31.00000    0.04060    0.04088 = 
         0.01957    0.00376    0.00615   -0.00249 
O1C'  4    0.948971    0.068128    0.301369    31.00000    0.03618    0.07483 = 
         0.04537    0.00328   -0.00101    0.01987 
O2C'  4    0.817803    0.054822    0.372054    31.00000    0.08604    0.10721 = 
         0.02653    0.02370    0.01430   -0.01801 
O3C'  4    0.833990    0.156370    0.323332    31.00000    0.08513    0.03066 = 
         0.04746   -0.02017    0.00259   -0.00047 
O4C'  4    0.757606    0.065348    0.269560    31.00000    0.04659    0.04146 = 
         0.03074   -0.00510   -0.00287   -0.01188 
PART   3 
CL1"  5    0.856134    0.081651    0.333343    41.00000    0.04060    0.04088 = 
         0.01957    0.00376    0.00615   -0.00249 
O1C"  4    0.955119    0.118391    0.324099    41.00000    0.06502    0.11956 = 
         0.05152    0.00110   -0.00705   -0.04555 
O2C"  4    0.886165    0.017441    0.356072    41.00000    0.09293    0.05579 = 
         0.07309   -0.01597    0.00797    0.01726 
O3C"  4    0.793929    0.115700    0.375739    41.00000    0.08090    0.05112 = 
         0.03978   -0.01637    0.00962    0.00815 
O4C"  4    0.787374    0.075547    0.277400    41.00000    0.06006    0.08169 = 
         0.03864   -0.02099   -0.01137   -0.02480 
part   0 
O1E   4    0.129834    0.339074    0.690197    11.00000    0.02235    0.03626 = 
         0.03565   -0.00425    0.00723    0.00379 
AFIX   3 
H1E1  2    0.054804    0.332534    0.694597    11.00000   -1.20000 
H1E2  2    0.139044    0.373271    0.716025    11.00000   -1.20000 
AFIX   0 
PART   1 
N1F   3    0.173690    0.410728    0.161841    61.00000    0.04042    0.08915 = 
         0.03072    0.00211    0.00500    0.02325 
C2F   1    0.223551    0.460274    0.164362    61.00000    0.03723    0.08747 = 
         0.02399    0.00252    0.00481    0.02440 
C3F   1    0.282116    0.520686    0.168446    61.00000    0.04358    0.08484 = 
         0.02146    0.00472    0.00301    0.02066 
AFIX   3 
H3F1  2    0.362783    0.511974    0.169006    61.00000   -1.50000 
H3F2  2    0.266826    0.543606    0.205630    61.00000   -1.50000 
H3F3  2    0.257878    0.548424    0.133565    61.00000   -1.50000 
AFIX   0 
PART   2 
N1F'  3    0.126980    0.348860    0.159527    71.00000    0.03265    0.08819 = 
         0.03050    0.00310    0.00503    0.02305 
C2F'  1    0.149297    0.405046    0.162836    71.00000    0.04042    0.08915 = 
         0.03072    0.00211    0.00500    0.02325 
C3F'  1    0.197095    0.468902    0.166000    71.00000    0.03723    0.08747 = 
         0.02399    0.00252    0.00481    0.02440 
AFIX   3 
H3F4  2    0.156742    0.496245    0.193272    71.00000   -1.50000 
H3F5  2    0.189292    0.488257    0.125461    71.00000   -1.50000 
H3F6  2    0.276726    0.466964    0.180776    71.00000   -1.50000 
AFIX   0 
PART   3 
N1F"  3    0.312136    0.577174    0.170745    81.00000    0.04384    0.08988 = 
         0.02470    0.00504    0.00565    0.01796 
C2F"  1    0.263905    0.526940    0.168945    81.00000    0.03843    0.08686 = 
         0.02375    0.00311    0.00461    0.02246 
C3F"  1    0.221618    0.461846    0.165402    81.00000    0.03868    0.08692 = 
         0.02505    0.00275    0.00458    0.02318 
AFIX   3 
H3F7  2    0.139950    0.467591    0.160927    81.00000   -1.50000 
H3F8  2    0.243489    0.437263    0.202567    81.00000   -1.50000 
H3F9  2    0.244997    0.437246    0.130724    81.00000   -1.50000 
PART   0 
  
AFIX   0 
HKLF 4 
  
REM  12102 in P2(1)/n 
REM R1 =  0.0484 for   10550 Fo > 4sig(Fo)  and  0.0647 for all   13342 data 
REM    851 parameters refined using    545 restraints 
  
END 
  
WGHT      0.0549      4.0066 
  
REM Instructions for potential hydrogen bonds 
HTAB O1 O1E 
HTAB N12A N1F'_$1 
HTAB C18A O9A_$2 
HTAB N23A O1E 
HTAB C24A Cl1C_$3 
HTAB C24A O1C_$3 
HTAB C24A O3C_$3 
HTAB C24A Cl1'_$3 
HTAB C24A O3C'_$3 
HTAB C24A O1C"_$3 
HTAB C29A O10A_$4 
HTAB C6B O3C'_$5 
HTAB C6B O3C"_$5 
HTAB C11B O9A_$2 
HTAB N12B O1A 
HTAB C22B O9B_$6 
HTAB N23B O34A 
HTAB C24B N16B 
HTAB C24B O32B_$7 
HTAB C24B O9B_$6 
HTAB O1E O33A_$5 
HTAB O1E O3C_$3 
HTAB O1E O4C'_$3 
HTAB O1E O4C"_$3 
HTAB C3F O33B_$7 
  
REM Highest difference peak  0.704,  deepest hole -0.630,  1-sigma level  0.074 
Q1    1   0.9239  0.0748  0.3436  11.00000  0.05    0.70 
Q2    1   0.2043  0.2209  0.5840  11.00000  0.05    0.53 
Q3    1   0.9136  0.1454  0.3235  11.00000  0.05    0.44 
Q4    1  -0.1774  0.2974  0.4260  11.00000  0.05    0.40 
Q5    1   0.0443  0.3598  0.4926  11.00000  0.05    0.40 
Q6    1   0.5582  0.3003  0.6647  11.00000  0.05    0.37 
Q7    1  -0.4860  0.3185  0.3481  11.00000  0.05    0.36 
Q8    1   1.0430  0.1071  0.3303  11.00000  0.05    0.36 
Q9    1   0.3359  0.1226  0.6877  11.00000  0.05    0.36 
Q10   1   0.1231  0.3530  0.4666  11.00000  0.05    0.36 
Q11   1   0.2849 -0.0172  0.5030  11.00000  0.05    0.35 
Q12   1  -0.1433  0.3808  0.4721  11.00000  0.05    0.35 
Q13   1   0.2294  0.3111  0.3876  11.00000  0.05    0.34 
Q14   1   0.5400  0.4717  0.6304  11.00000  0.05    0.33 
Q15   1   0.3172  0.4340  0.5508  11.00000  0.05    0.33 
Q16   1   0.4155  0.4322  0.5493  11.00000  0.05    0.33 
Q17   1  -0.2573  0.3166  0.4007  11.00000  0.05    0.33 
Q18   1   0.2245  0.4250  0.5579  11.00000  0.05    0.32 
Q19   1  -0.4217  0.2364  0.3445  11.00000  0.05    0.32 
Q20   1   0.2526  0.1326  0.7128  11.00000  0.05    0.32 
;



_database_code_depnum_ccdc_archive 'CCDC 956270'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_[(FeL)2(mu-OH)]BPh4.CH2Cl2
#data_13008m 

_vrf_PLAT420_Alert_2B_           
; 
 Problem:   D-H without acceptor   O1 - H1 ... ?Check
 Response:  O1 forms a hydrogen bond with the pi bond 
            of the aromatic ring that includes C39.  
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C46 H51 Fe2 N6 O5), 2(C24 H20 B), C H2 Cl2'
_chemical_formula_sum            'C141 H144 B2 Cl2 Fe4 N12 O10'
_chemical_formula_weight         2482.59

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'
B B 0.0013 0.0007 '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'

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

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

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

_cell_length_a                   11.2712(9)
_cell_length_b                   28.767(2)
_cell_length_c                   18.9977(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.480(2)
_cell_angle_gamma                90
_cell_volume                     6036.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7762
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             2604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65543
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.789
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14954
_reflns_number_gt                12613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+3.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14954
_refine_ls_number_parameters     799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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_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
Fe1A Fe 0.10212(2) 0.39697(2) 0.24085(2) 0.01536(6) Uani 1 1 d . . . . .
O1 O 0.20839(10) 0.33991(4) 0.26457(6) 0.0168(2) Uani 1 1 d . . . . .
H1 H 0.1825(18) 0.3268(7) 0.2909(11) 0.020 Uiso 1 1 d . U . . .
O1A O -0.05473(10) 0.37077(4) 0.20898(6) 0.0202(2) Uani 1 1 d . . . . .
C2A C -0.12552(14) 0.37941(5) 0.14481(9) 0.0204(3) Uani 1 1 d . . . . .
C3A C -0.24191(15) 0.39826(6) 0.13958(9) 0.0227(3) Uani 1 1 d . . . . .
H2A H -0.2703 0.4059 0.1820 0.027 Uiso 1 1 calc R U . . .
C4A C -0.31580(15) 0.40580(6) 0.07286(10) 0.0250(3) Uani 1 1 d . . . . .
H4A H -0.3948 0.4181 0.0700 0.030 Uiso 1 1 calc R U . . .
C5A C -0.27519(16) 0.39546(6) 0.01042(9) 0.0264(3) Uani 1 1 d . . . . .
H5A H -0.3266 0.4000 -0.0352 0.032 Uiso 1 1 calc R U . . .
C6A C -0.15808(16) 0.37837(6) 0.01528(9) 0.0249(3) Uani 1 1 d . . . . .
H6A H -0.1294 0.3719 -0.0275 0.030 Uiso 1 1 calc R U . . .
C7A C -0.08223(15) 0.37059(5) 0.08166(9) 0.0218(3) Uani 1 1 d . . . . .
C8A C 0.04625(15) 0.35411(6) 0.08956(9) 0.0223(3) Uani 1 1 d . . . . .
H8A H 0.0555 0.3239 0.1150 0.027 Uiso 1 1 calc R U . . .
H8B H 0.0651 0.3494 0.0414 0.027 Uiso 1 1 calc R U . . .
N9A N 0.13347(12) 0.38841(5) 0.13049(7) 0.0187(3) Uani 1 1 d . . . . .
H9A H 0.2047(19) 0.3750(7) 0.1370(10) 0.022 Uiso 1 1 d . U . . .
C10A C 0.14105(15) 0.43058(6) 0.08705(9) 0.0228(3) Uani 1 1 d . . . . .
H10A H 0.0618 0.4355 0.0545 0.027 Uiso 1 1 calc R U . . .
H10B H 0.2018 0.4252 0.0568 0.027 Uiso 1 1 calc R U . . .
C11A C 0.17540(15) 0.47518(6) 0.13159(9) 0.0219(3) Uani 1 1 d . . . . .
C12A C 0.06530(14) 0.49247(5) 0.15916(9) 0.0221(3) Uani 1 1 d . . . . .
N13A N 0.02238(12) 0.46407(5) 0.20472(7) 0.0207(3) Uani 1 1 d . . . . .
C14A C -0.07367(15) 0.47710(6) 0.23241(10) 0.0256(3) Uani 1 1 d . . . . .
H14A H -0.1014 0.4568 0.2652 0.031 Uiso 1 1 calc R U . . .
C15A C -0.13348(16) 0.51874(6) 0.21505(11) 0.0317(4) Uani 1 1 d . . . . .
H15A H -0.1999 0.5274 0.2361 0.038 Uiso 1 1 calc R U . . .
C16A C -0.09367(17) 0.54730(6) 0.16622(11) 0.0332(4) Uani 1 1 d . . . . .
H16A H -0.1348 0.5756 0.1516 0.040 Uiso 1 1 calc R U . . .
C17A C 0.00668(16) 0.53457(6) 0.13850(10) 0.0291(4) Uani 1 1 d . . . . .
H17A H 0.0354 0.5544 0.1056 0.035 Uiso 1 1 calc R U . . .
C18A C 0.21771(17) 0.51077(6) 0.08164(10) 0.0295(4) Uani 1 1 d . . . . .
H18A H 0.1545 0.5149 0.0385 0.044 Uiso 1 1 d R U . . .
H18B H 0.2919 0.4996 0.0678 0.044 Uiso 1 1 d R U . . .
H18C H 0.2338 0.5406 0.1067 0.044 Uiso 1 1 d R U . . .
C19A C 0.28556(14) 0.46656(6) 0.19362(8) 0.0211(3) Uani 1 1 d . . . . .
H19A H 0.3460 0.4481 0.1744 0.025 Uiso 1 1 calc R U . . .
H19B H 0.3231 0.4970 0.2089 0.025 Uiso 1 1 calc R U . . .
N20A N 0.26067(12) 0.44242(4) 0.25834(7) 0.0172(2) Uani 1 1 d . . . . .
H20A H 0.3192(18) 0.4236(7) 0.2719(10) 0.021 Uiso 1 1 d . U . . .
C21A C 0.25866(14) 0.47581(5) 0.31819(8) 0.0192(3) Uani 1 1 d . . . . .
H21A H 0.1866 0.4960 0.3051 0.023 Uiso 1 1 calc R U . . .
H21B H 0.3313 0.4959 0.3240 0.023 Uiso 1 1 calc R U . . .
C22A C 0.25586(14) 0.45267(5) 0.38890(8) 0.0189(3) Uani 1 1 d . . . . .
C23A C 0.33675(14) 0.46670(6) 0.45091(9) 0.0226(3) Uani 1 1 d . . . . .
H23A H 0.3969 0.4892 0.4470 0.027 Uiso 1 1 calc R U . . .
C24A C 0.33144(15) 0.44864(6) 0.51797(9) 0.0253(3) Uani 1 1 d . . . . .
H24A H 0.3869 0.4588 0.5595 0.030 Uiso 1 1 calc R U . . .
C25A C 0.24356(15) 0.41531(6) 0.52363(9) 0.0247(3) Uani 1 1 d . . . . .
H25A H 0.2394 0.4026 0.5692 0.030 Uiso 1 1 calc R U . . .
C26A C 0.16229(14) 0.40075(5) 0.46277(9) 0.0210(3) Uani 1 1 d . . . . .
H26A H 0.1031 0.3780 0.4671 0.025 Uiso 1 1 calc R U . . .
C27A C 0.16642(13) 0.41923(5) 0.39483(8) 0.0186(3) Uani 1 1 d . . . . .
O28A O 0.08473(10) 0.40551(4) 0.33757(6) 0.0198(2) Uani 1 1 d . . . . .
Fe1B Fe 0.37021(2) 0.31722(2) 0.25300(2) 0.01461(6) Uani 1 1 d . . . . .
O1B O 0.33104(10) 0.32235(4) 0.14996(6) 0.0175(2) Uani 1 1 d . . . . .
C2B C 0.33187(13) 0.28752(5) 0.10278(8) 0.0174(3) Uani 1 1 d . . . . .
C3B C 0.37919(14) 0.29539(6) 0.04074(8) 0.0214(3) Uani 1 1 d . . . . .
H3B H 0.4118 0.3250 0.0331 0.026 Uiso 1 1 calc R U . . .
C4B C 0.37862(15) 0.26019(6) -0.00957(9) 0.0245(3) Uani 1 1 d . . . . .
H4B H 0.4100 0.2660 -0.0516 0.029 Uiso 1 1 calc R U . . .
C5B C 0.33248(15) 0.21665(6) 0.00126(9) 0.0244(3) Uani 1 1 d . . . . .
H5B H 0.3314 0.1927 -0.0334 0.029 Uiso 1 1 calc R U . . .
C6B C 0.28765(14) 0.20830(6) 0.06361(9) 0.0216(3) Uani 1 1 d . . . . .
H6B H 0.2575 0.1783 0.0714 0.026 Uiso 1 1 calc R U . . .
C7B C 0.28619(13) 0.24316(5) 0.11472(8) 0.0180(3) Uani 1 1 d . . . . .
C8B C 0.22798(14) 0.23449(5) 0.17863(8) 0.0183(3) Uani 1 1 d . . . . .
H8C H 0.1537 0.2536 0.1735 0.022 Uiso 1 1 calc R U . . .
H8D H 0.2036 0.2014 0.1786 0.022 Uiso 1 1 calc R U . . .
N9B N 0.30880(11) 0.24552(4) 0.24932(7) 0.0164(2) Uani 1 1 d . . . . .
H9B H 0.2626(18) 0.2443(7) 0.2806(10) 0.020 Uiso 1 1 d . U . . .
C10B C 0.40382(14) 0.20952(5) 0.27169(8) 0.0180(3) Uani 1 1 d . . . . .
H10C H 0.4323 0.1987 0.2284 0.022 Uiso 1 1 calc R U . . .
H10D H 0.3664 0.1826 0.2914 0.022 Uiso 1 1 calc R U . . .
C11B C 0.51545(13) 0.22535(5) 0.32825(8) 0.0165(3) Uani 1 1 d . . . . .
C12B C 0.48152(13) 0.25611(5) 0.38643(8) 0.0166(3) Uani 1 1 d . . . . .
N13B N 0.42594(11) 0.29687(4) 0.36452(7) 0.0167(2) Uani 1 1 d . . . . .
C14B C 0.40039(14) 0.32693(6) 0.41375(9) 0.0200(3) Uani 1 1 d . . . . .
H14B H 0.3627 0.3556 0.3978 0.024 Uiso 1 1 calc R U . . .
C15B C 0.42677(14) 0.31775(6) 0.48657(9) 0.0227(3) Uani 1 1 d . . . . .
H15B H 0.4057 0.3392 0.5200 0.027 Uiso 1 1 calc R U . . .
C16B C 0.48449(15) 0.27663(6) 0.50952(9) 0.0245(3) Uani 1 1 d . . . . .
H16B H 0.5044 0.2695 0.5593 0.029 Uiso 1 1 calc R U . . .
C17B C 0.51323(14) 0.24583(6) 0.45938(8) 0.0216(3) Uani 1 1 d . . . . .
H17B H 0.5546 0.2177 0.4748 0.026 Uiso 1 1 calc R U . . .
C18B C 0.58085(15) 0.18093(5) 0.35968(9) 0.0215(3) Uani 1 1 d . . . . .
H18D H 0.5290 0.1636 0.3862 0.032 Uiso 1 1 d R U . . .
H18E H 0.6566 0.1893 0.3923 0.032 Uiso 1 1 d R U . . .
H18F H 0.5987 0.1616 0.3206 0.032 Uiso 1 1 d R U . . .
C19B C 0.60568(13) 0.25283(5) 0.29241(8) 0.0179(3) Uani 1 1 d . . . . .
H19C H 0.6644 0.2691 0.3300 0.021 Uiso 1 1 calc R U . . .
H19D H 0.6514 0.2308 0.2679 0.021 Uiso 1 1 calc R U . . .
N20B N 0.54415(12) 0.28723(4) 0.23961(7) 0.0169(2) Uani 1 1 d . . . . .
H20B H 0.5224(17) 0.2735(7) 0.1999(11) 0.020 Uiso 1 1 d . U . . .
C21B C 0.62750(14) 0.32529(5) 0.22682(9) 0.0194(3) Uani 1 1 d . . . . .
H21C H 0.5897 0.3428 0.1833 0.023 Uiso 1 1 calc R U . . .
H21D H 0.7038 0.3115 0.2181 0.023 Uiso 1 1 calc R U . . .
C22B C 0.65586(14) 0.35819(5) 0.28965(9) 0.0193(3) Uani 1 1 d . . . . .
C23B C 0.77424(14) 0.36665(6) 0.32530(9) 0.0235(3) Uani 1 1 d . . . . .
H23B H 0.8388 0.3499 0.3116 0.028 Uiso 1 1 calc R U . . .
C24B C 0.79982(16) 0.39897(7) 0.38034(10) 0.0298(4) Uani 1 1 d . . . . .
H24B H 0.8812 0.4045 0.4039 0.036 Uiso 1 1 calc R U . . .
C25B C 0.70552(17) 0.42330(7) 0.40080(11) 0.0343(4) Uani 1 1 d . . . . .
H25B H 0.7225 0.4454 0.4386 0.041 Uiso 1 1 calc R U . . .
C26B C 0.58683(15) 0.41543(6) 0.36629(10) 0.0282(4) Uani 1 1 d . . . . .
H26B H 0.5228 0.4319 0.3809 0.034 Uiso 1 1 calc R U . . .
C27B C 0.56093(14) 0.38329(5) 0.31006(9) 0.0200(3) Uani 1 1 d . . . . .
O28B O 0.44570(9) 0.37641(4) 0.27568(6) 0.0191(2) Uani 1 1 d . . . . .
B1 B -0.02357(15) 0.14863(6) 0.26979(9) 0.0177(3) Uani 1 1 d . . . . .
C31 C 0.07267(14) 0.12754(5) 0.22228(8) 0.0182(3) Uani 1 1 d . . . . .
C32 C 0.04011(15) 0.11878(6) 0.14828(9) 0.0220(3) Uani 1 1 d . . . . .
H32 H -0.0407 0.1251 0.1246 0.026 Uiso 1 1 calc R U . . .
C33 C 0.12048(16) 0.10121(6) 0.10749(9) 0.0251(3) Uani 1 1 d . . . . .
H33 H 0.0936 0.0961 0.0575 0.030 Uiso 1 1 calc R U . . .
C34 C 0.23882(16) 0.09125(6) 0.13969(10) 0.0251(3) Uani 1 1 d . . . . .
H34 H 0.2946 0.0802 0.1121 0.030 Uiso 1 1 calc R U . . .
C35 C 0.27436(15) 0.09773(6) 0.21354(10) 0.0239(3) Uani 1 1 d . . . . .
H35 H 0.3547 0.0904 0.2369 0.029 Uiso 1 1 calc R U . . .
C36 C 0.19249(14) 0.11498(6) 0.25340(9) 0.0214(3) Uani 1 1 d . . . . .
H36 H 0.2188 0.1184 0.3038 0.026 Uiso 1 1 calc R U . . .
C37 C 0.03436(13) 0.19492(6) 0.31642(8) 0.0194(3) Uani 1 1 d . . . . .
C38 C -0.00930(14) 0.24086(6) 0.30607(9) 0.0220(3) Uani 1 1 d . . . . .
H38 H -0.0754 0.2470 0.2676 0.026 Uiso 1 1 calc R U . . .
C39 C 0.04063(15) 0.27786(6) 0.35001(10) 0.0246(3) Uani 1 1 d . . . . .
H39 H 0.0084 0.3083 0.3406 0.030 Uiso 1 1 calc R U . . .
C40 C 0.13645(15) 0.27065(6) 0.40703(10) 0.0254(3) Uani 1 1 d . . . . .
H40 H 0.1697 0.2957 0.4371 0.031 Uiso 1 1 calc R U . . .
C41 C 0.18289(15) 0.22605(6) 0.41933(9) 0.0249(3) Uani 1 1 d . . . . .
H41 H 0.2489 0.2203 0.4580 0.030 Uiso 1 1 calc R U . . .
C42 C 0.13255(14) 0.18971(6) 0.37483(9) 0.0219(3) Uani 1 1 d . . . . .
H42 H 0.1664 0.1596 0.3844 0.026 Uiso 1 1 calc R U . . .
C43 C -0.04791(13) 0.10814(5) 0.32692(8) 0.0193(3) Uani 1 1 d . . . . .
C44 C -0.03448(14) 0.06062(6) 0.31412(10) 0.0244(3) Uani 1 1 d . . . . .
H14 H -0.0081 0.0515 0.2717 0.029 Uiso 1 1 calc R U . . .
C45 C -0.05844(16) 0.02607(6) 0.36137(11) 0.0298(4) Uani 1 1 d . . . . .
H45 H -0.0483 -0.0058 0.3506 0.036 Uiso 1 1 calc R U . . .
C46 C -0.09701(16) 0.03827(7) 0.42377(10) 0.0307(4) Uani 1 1 d . . . . .
H46 H -0.1125 0.0151 0.4564 0.037 Uiso 1 1 calc R U . . .
C47 C -0.11251(16) 0.08491(7) 0.43774(9) 0.0290(4) Uani 1 1 d . . . . .
H47 H -0.1395 0.0938 0.4801 0.035 Uiso 1 1 calc R U . . .
C48 C -0.08866(15) 0.11902(6) 0.38994(9) 0.0248(3) Uani 1 1 d . . . . .
H48 H -0.1005 0.1507 0.4006 0.030 Uiso 1 1 calc R U . . .
C49 C -0.15273(14) 0.16185(6) 0.21572(8) 0.0200(3) Uani 1 1 d . . . . .
C50 C -0.26187(14) 0.13838(6) 0.21594(9) 0.0226(3) Uani 1 1 d . . . . .
H50 H -0.2621 0.1136 0.2490 0.027 Uiso 1 1 calc R U . . .
C51 C -0.37061(15) 0.15004(7) 0.16933(9) 0.0279(4) Uani 1 1 d . . . . .
H51 H -0.4420 0.1328 0.1708 0.033 Uiso 1 1 calc R U . . .
C52 C -0.37458(16) 0.18636(7) 0.12135(9) 0.0327(4) Uani 1 1 d . . . . .
H52 H -0.4486 0.1949 0.0906 0.039 Uiso 1 1 calc R U . . .
C53 C -0.26790(17) 0.21019(7) 0.11889(9) 0.0311(4) Uani 1 1 d . . . . .
H53 H -0.2687 0.2351 0.0859 0.037 Uiso 1 1 calc R U . . .
C54 C -0.16026(15) 0.19771(6) 0.16454(9) 0.0254(3) Uani 1 1 d . . . . .
H54 H -0.0885 0.2141 0.1610 0.030 Uiso 1 1 calc R U . . .
Cl1S Cl -0.03313(10) 0.51629(4) 0.40129(6) 0.0462(2) Uani 0.5 1 d . . P A -1
C2S C 0.0361(4) 0.51151(19) 0.4942(4) 0.0473(13) Uani 0.5 1 d . . P A -1
H2S1 H 0.1199 0.5000 0.4981 0.057 Uiso 0.5 1 calc R U P A -1
H2S2 H 0.0406 0.5428 0.5162 0.057 Uiso 0.5 1 calc R U P A -1
Cl2S Cl -0.03976(12) 0.47499(6) 0.54190(8) 0.0519(3) Uani 0.5 1 d . . P A -1


_geom_special_details            
; 
;

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
Fe1A O28A 1.9022(11) . ?
Fe1A O1A 1.9063(11) . ?
Fe1A O1 2.0292(11) . ?
Fe1A N13A 2.1815(13) . ?
Fe1A N20A 2.1857(13) . ?
Fe1A N9A 2.2082(14) . ?
O1 Fe1B 1.9901(11) . ?
O1 H1 0.73(2) . ?
O1A C2A 1.3406(19) . ?
C2A C3A 1.405(2) . ?
C2A C7A 1.405(2) . ?
C3A C4A 1.388(2) . ?
C3A H2A 0.9500 . ?
C4A C5A 1.386(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.394(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.394(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.503(2) . ?
C8A N9A 1.497(2) . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
N9A C10A 1.479(2) . ?
N9A H9A 0.88(2) . ?
C10A C11A 1.543(2) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.523(2) . ?
C11A C18A 1.535(2) . ?
C11A C19A 1.552(2) . ?
C12A N13A 1.348(2) . ?
C12A C17A 1.398(2) . ?
N13A C14A 1.348(2) . ?
C14A C15A 1.382(2) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.379(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.388(3) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A N20A 1.4866(19) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
N20A C21A 1.4920(19) . ?
N20A H20A 0.85(2) . ?
C21A C22A 1.505(2) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.398(2) . ?
C22A C27A 1.414(2) . ?
C23A C24A 1.388(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.398(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.389(2) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.405(2) . ?
C26A H26A 0.9500 . ?
C27A O28A 1.3373(19) . ?
Fe1B O28B 1.9138(11) . ?
Fe1B O1B 1.9247(11) . ?
Fe1B N13B 2.1671(13) . ?
Fe1B N9B 2.1725(13) . ?
Fe1B N20B 2.2025(13) . ?
O1B C2B 1.3458(18) . ?
C2B C3B 1.405(2) . ?
C2B C7B 1.411(2) . ?
C3B C4B 1.392(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.387(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.398(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.398(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.511(2) . ?
C8B N9B 1.4989(19) . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
N9B C10B 1.4896(19) . ?
N9B H9B 0.86(2) . ?
C10B C11B 1.551(2) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.523(2) . ?
C11B C18B 1.535(2) . ?
C11B C19B 1.549(2) . ?
C12B N13B 1.3551(19) . ?
C12B C17B 1.392(2) . ?
N13B C14B 1.3463(19) . ?
C14B C15B 1.381(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.378(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.386(2) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B N20B 1.4797(19) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
N20B C21B 1.4936(19) . ?
N20B H20B 0.84(2) . ?
C21B C22B 1.507(2) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.392(2) . ?
C22B C27B 1.408(2) . ?
C23B C24B 1.386(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.391(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.386(2) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.399(2) . ?
C26B H26B 0.9500 . ?
C27B O28B 1.3472(19) . ?
B1 C49 1.650(2) . ?
B1 C43 1.652(2) . ?
B1 C31 1.658(2) . ?
B1 C37 1.660(2) . ?
C31 C32 1.403(2) . ?
C31 C36 1.409(2) . ?
C32 C33 1.398(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.410(2) . ?
C37 C42 1.411(2) . ?
C38 C39 1.400(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.400(2) . ?
C43 C44 1.402(2) . ?
C44 C45 1.401(2) . ?
C44 H14 0.9500 . ?
C45 C46 1.387(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.399(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.404(2) . ?
C49 C54 1.408(2) . ?
C50 C51 1.402(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
Cl1S C2S 1.787(7) . ?
C2S Cl2S 1.722(7) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O28A Fe1A O1A 95.19(5) . . ?
O28A Fe1A O1 93.42(5) . . ?
O1A Fe1A O1 102.70(5) . . ?
O28A Fe1A N13A 94.27(5) . . ?
O1A Fe1A N13A 87.25(5) . . ?
O1 Fe1A N13A 166.82(5) . . ?
O28A Fe1A N20A 90.81(5) . . ?
O1A Fe1A N20A 164.44(5) . . ?
O1 Fe1A N20A 91.23(5) . . ?
N13A Fe1A N20A 77.98(5) . . ?
O28A Fe1A N9A 176.63(5) . . ?
O1A Fe1A N9A 88.16(5) . . ?
O1 Fe1A N9A 85.51(5) . . ?
N13A Fe1A N9A 86.20(5) . . ?
N20A Fe1A N9A 86.02(5) . . ?
Fe1B O1 Fe1A 138.96(6) . . ?
Fe1B O1 H1 113.9(16) . . ?
Fe1A O1 H1 105.7(16) . . ?
C2A O1A Fe1A 124.19(9) . . ?
O1A C2A C3A 120.95(15) . . ?
O1A C2A C7A 119.86(14) . . ?
C3A C2A C7A 119.17(15) . . ?
C4A C3A C2A 120.47(16) . . ?
C4A C3A H2A 119.8 . . ?
C2A C3A H2A 119.8 . . ?
C5A C4A C3A 120.50(16) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
C4A C5A C6A 119.24(16) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
C7A C6A C5A 121.24(16) . . ?
C7A C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C6A C7A C2A 119.26(15) . . ?
C6A C7A C8A 123.12(15) . . ?
C2A C7A C8A 117.60(14) . . ?
N9A C8A C7A 111.35(13) . . ?
N9A C8A H8A 109.4 . . ?
C7A C8A H8A 109.4 . . ?
N9A C8A H8B 109.4 . . ?
C7A C8A H8B 109.4 . . ?
H8A C8A H8B 108.0 . . ?
C10A N9A C8A 110.84(13) . . ?
C10A N9A Fe1A 118.43(10) . . ?
C8A N9A Fe1A 110.74(10) . . ?
C10A N9A H9A 106.6(13) . . ?
C8A N9A H9A 105.8(13) . . ?
Fe1A N9A H9A 103.3(13) . . ?
N9A C10A C11A 114.34(13) . . ?
N9A C10A H10A 108.7 . . ?
C11A C10A H10A 108.7 . . ?
N9A C10A H10B 108.7 . . ?
C11A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
C12A C11A C18A 111.68(14) . . ?
C12A C11A C10A 109.10(13) . . ?
C18A C11A C10A 106.89(14) . . ?
C12A C11A C19A 111.98(13) . . ?
C18A C11A C19A 106.02(13) . . ?
C10A C11A C19A 111.03(13) . . ?
N13A C12A C17A 119.69(16) . . ?
N13A C12A C11A 116.36(13) . . ?
C17A C12A C11A 123.93(15) . . ?
C14A N13A C12A 120.06(14) . . ?
C14A N13A Fe1A 115.85(11) . . ?
C12A N13A Fe1A 124.07(11) . . ?
N13A C14A C15A 122.65(17) . . ?
N13A C14A H14A 118.7 . . ?
C15A C14A H14A 118.7 . . ?
C16A C15A C14A 117.92(17) . . ?
C16A C15A H15A 121.0 . . ?
C14A C15A H15A 121.0 . . ?
C15A C16A C17A 119.78(16) . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A H16A 120.1 . . ?
C16A C17A C12A 119.82(17) . . ?
C16A C17A H17A 120.1 . . ?
C12A C17A H17A 120.1 . . ?
C11A C18A H18A 109.5 . . ?
C11A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C11A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
N20A C19A C11A 116.65(12) . . ?
N20A C19A H19A 108.1 . . ?
C11A C19A H19A 108.1 . . ?
N20A C19A H19B 108.1 . . ?
C11A C19A H19B 108.1 . . ?
H19A C19A H19B 107.3 . . ?
C19A N20A C21A 111.32(12) . . ?
C19A N20A Fe1A 115.90(10) . . ?
C21A N20A Fe1A 111.41(9) . . ?
C19A N20A H20A 106.5(13) . . ?
C21A N20A H20A 107.9(13) . . ?
Fe1A N20A H20A 103.1(13) . . ?
N20A C21A C22A 113.68(12) . . ?
N20A C21A H21A 108.8 . . ?
C22A C21A H21A 108.8 . . ?
N20A C21A H21B 108.8 . . ?
C22A C21A H21B 108.8 . . ?
H21A C21A H21B 107.7 . . ?
C23A C22A C27A 119.02(15) . . ?
C23A C22A C21A 119.89(14) . . ?
C27A C22A C21A 120.93(14) . . ?
C24A C23A C22A 121.69(16) . . ?
C24A C23A H23A 119.2 . . ?
C22A C23A H23A 119.2 . . ?
C23A C24A C25A 119.20(15) . . ?
C23A C24A H24A 120.4 . . ?
C25A C24A H24A 120.4 . . ?
C26A C25A C24A 120.17(15) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C25A C26A C27A 120.91(15) . . ?
C25A C26A H26A 119.5 . . ?
C27A C26A H26A 119.5 . . ?
O28A C27A C26A 119.50(14) . . ?
O28A C27A C22A 121.48(14) . . ?
C26A C27A C22A 119.01(14) . . ?
C27A O28A Fe1A 129.59(10) . . ?
O28B Fe1B O1B 99.35(5) . . ?
O28B Fe1B O1 93.41(5) . . ?
O1B Fe1B O1 93.29(5) . . ?
O28B Fe1B N13B 89.48(5) . . ?
O1B Fe1B N13B 168.02(5) . . ?
O1 Fe1B N13B 94.26(5) . . ?
O28B Fe1B N9B 167.56(5) . . ?
O1B Fe1B N9B 91.89(5) . . ?
O1 Fe1B N9B 91.25(5) . . ?
N13B Fe1B N9B 78.66(5) . . ?
O28B Fe1B N20B 90.48(5) . . ?
O1B Fe1B N20B 86.67(5) . . ?
O1 Fe1B N20B 176.06(5) . . ?
N13B Fe1B N20B 85.16(5) . . ?
N9B Fe1B N20B 84.81(5) . . ?
C2B O1B Fe1B 126.14(9) . . ?
O1B C2B C3B 119.52(14) . . ?
O1B C2B C7B 121.01(13) . . ?
C3B C2B C7B 119.47(14) . . ?
C4B C3B C2B 120.54(15) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C5B C4B C3B 120.38(15) . . ?
C5B C4B H4B 119.8 . . ?
C3B C4B H4B 119.8 . . ?
C4B C5B C6B 119.36(15) . . ?
C4B C5B H5B 120.3 . . ?
C6B C5B H5B 120.3 . . ?
C5B C6B C7B 121.42(15) . . ?
C5B C6B H6B 119.3 . . ?
C7B C6B H6B 119.3 . . ?
C6B C7B C2B 118.81(14) . . ?
C6B C7B C8B 120.43(14) . . ?
C2B C7B C8B 120.60(13) . . ?
N9B C8B C7B 113.66(12) . . ?
N9B C8B H8C 108.8 . . ?
C7B C8B H8C 108.8 . . ?
N9B C8B H8D 108.8 . . ?
C7B C8B H8D 108.8 . . ?
H8C C8B H8D 107.7 . . ?
C10B N9B C8B 112.50(12) . . ?
C10B N9B Fe1B 116.39(9) . . ?
C8B N9B Fe1B 111.27(9) . . ?
C10B N9B H9B 105.8(13) . . ?
C8B N9B H9B 105.4(13) . . ?
Fe1B N9B H9B 104.4(13) . . ?
N9B C10B C11B 115.56(12) . . ?
N9B C10B H10C 108.4 . . ?
C11B C10B H10C 108.4 . . ?
N9B C10B H10D 108.4 . . ?
C11B C10B H10D 108.4 . . ?
H10C C10B H10D 107.5 . . ?
C12B C11B C18B 111.82(12) . . ?
C12B C11B C19B 107.70(12) . . ?
C18B C11B C19B 106.82(12) . . ?
C12B C11B C10B 112.78(12) . . ?
C18B C11B C10B 106.59(12) . . ?
C19B C11B C10B 111.00(12) . . ?
N13B C12B C17B 120.06(14) . . ?
N13B C12B C11B 116.57(13) . . ?
C17B C12B C11B 123.17(13) . . ?
C14B N13B C12B 119.47(13) . . ?
C14B N13B Fe1B 116.44(10) . . ?
C12B N13B Fe1B 124.08(10) . . ?
N13B C14B C15B 122.67(15) . . ?
N13B C14B H14B 118.7 . . ?
C15B C14B H14B 118.7 . . ?
C16B C15B C14B 118.35(15) . . ?
C16B C15B H15B 120.8 . . ?
C14B C15B H15B 120.8 . . ?
C15B C16B C17B 119.44(15) . . ?
C15B C16B H16B 120.3 . . ?
C17B C16B H16B 120.3 . . ?
C16B C17B C12B 119.98(15) . . ?
C16B C17B H17B 120.0 . . ?
C12B C17B H17B 120.0 . . ?
C11B C18B H18D 109.5 . . ?
C11B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C11B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N20B C19B C11B 112.28(12) . . ?
N20B C19B H19C 109.1 . . ?
C11B C19B H19C 109.1 . . ?
N20B C19B H19D 109.1 . . ?
C11B C19B H19D 109.1 . . ?
H19C C19B H19D 107.9 . . ?
C19B N20B C21B 112.05(12) . . ?
C19B N20B Fe1B 119.44(9) . . ?
C21B N20B Fe1B 109.56(9) . . ?
C19B N20B H20B 107.9(13) . . ?
C21B N20B H20B 106.1(13) . . ?
Fe1B N20B H20B 100.4(13) . . ?
N20B C21B C22B 111.88(12) . . ?
N20B C21B H21C 109.2 . . ?
C22B C21B H21C 109.2 . . ?
N20B C21B H21D 109.2 . . ?
C22B C21B H21D 109.2 . . ?
H21C C21B H21D 107.9 . . ?
C23B C22B C27B 118.93(15) . . ?
C23B C22B C21B 121.79(14) . . ?
C27B C22B C21B 119.16(14) . . ?
C24B C23B C22B 121.30(15) . . ?
C24B C23B H23B 119.3 . . ?
C22B C23B H23B 119.3 . . ?
C23B C24B C25B 119.51(16) . . ?
C23B C24B H24B 120.2 . . ?
C25B C24B H24B 120.2 . . ?
C26B C25B C24B 120.32(17) . . ?
C26B C25B H25B 119.8 . . ?
C24B C25B H25B 119.8 . . ?
C25B C26B C27B 120.27(16) . . ?
C25B C26B H26B 119.9 . . ?
C27B C26B H26B 119.9 . . ?
O28B C27B C26B 120.12(14) . . ?
O28B C27B C22B 120.22(14) . . ?
C26B C27B C22B 119.66(15) . . ?
C27B O28B Fe1B 125.62(10) . . ?
C49 B1 C43 109.28(12) . . ?
C49 B1 C31 109.70(12) . . ?
C43 B1 C31 108.17(12) . . ?
C49 B1 C37 110.61(13) . . ?
C43 B1 C37 108.31(12) . . ?
C31 B1 C37 110.71(12) . . ?
C32 C31 C36 114.34(14) . . ?
C32 C31 B1 122.82(13) . . ?
C36 C31 B1 122.79(14) . . ?
C33 C32 C31 123.42(15) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C34 C33 C32 120.28(16) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 118.46(15) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C34 C35 C36 120.36(15) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 123.03(15) . . ?
C35 C36 H36 118.5 . . ?
C31 C36 H36 118.5 . . ?
C38 C37 C42 113.99(14) . . ?
C38 C37 B1 126.03(14) . . ?
C42 C37 B1 119.89(14) . . ?
C39 C38 C37 122.80(15) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 C38 120.74(15) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 118.65(16) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C40 C41 C42 119.83(16) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C37 123.99(15) . . ?
C41 C42 H42 118.0 . . ?
C37 C42 H42 118.0 . . ?
C48 C43 C44 115.55(15) . . ?
C48 C43 B1 122.00(14) . . ?
C44 C43 B1 122.40(14) . . ?
C45 C44 C43 122.64(16) . . ?
C45 C44 H14 118.7 . . ?
C43 C44 H14 118.7 . . ?
C46 C45 C44 120.09(17) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 118.81(16) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 120.46(17) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 122.44(17) . . ?
C47 C48 H48 118.8 . . ?
C43 C48 H48 118.8 . . ?
C50 C49 C54 114.95(14) . . ?
C50 C49 B1 123.52(14) . . ?
C54 C49 B1 121.53(14) . . ?
C51 C50 C49 122.63(16) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C52 C51 C50 120.46(17) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 118.66(16) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C54 C53 C52 120.25(17) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C49 123.01(16) . . ?
C53 C54 H54 118.5 . . ?
C49 C54 H54 118.5 . . ?
Cl2S C2S Cl1S 113.7(3) . . ?
Cl2S C2S H2S1 108.8 . . ?
Cl1S C2S H2S1 108.8 . . ?
Cl2S C2S H2S2 108.8 . . ?
Cl1S C2S H2S2 108.8 . . ?
H2S1 C2S H2S2 107.7 . . ?

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
Fe1A O1A C2A C3A -121.91(14) . . . . ?
Fe1A O1A C2A C7A 56.60(19) . . . . ?
O1A C2A C3A C4A -178.10(14) . . . . ?
C7A C2A C3A C4A 3.4(2) . . . . ?
C2A C3A C4A C5A -0.9(2) . . . . ?
C3A C4A C5A C6A -1.5(3) . . . . ?
C4A C5A C6A C7A 1.4(3) . . . . ?
C5A C6A C7A C2A 1.1(2) . . . . ?
C5A C6A C7A C8A -177.39(15) . . . . ?
O1A C2A C7A C6A 178.03(14) . . . . ?
C3A C2A C7A C6A -3.4(2) . . . . ?
O1A C2A C7A C8A -3.4(2) . . . . ?
C3A C2A C7A C8A 175.13(14) . . . . ?
C6A C7A C8A N9A 119.70(17) . . . . ?
C2A C7A C8A N9A -58.81(19) . . . . ?
C7A C8A N9A C10A -71.06(16) . . . . ?
C7A C8A N9A Fe1A 62.48(14) . . . . ?
C8A N9A C10A C11A 152.23(13) . . . . ?
Fe1A N9A C10A C11A 22.67(17) . . . . ?
N9A C10A C11A C12A -76.54(16) . . . . ?
N9A C10A C11A C18A 162.54(14) . . . . ?
N9A C10A C11A C19A 47.35(18) . . . . ?
C18A C11A C12A N13A -178.73(14) . . . . ?
C10A C11A C12A N13A 63.33(18) . . . . ?
C19A C11A C12A N13A -59.99(18) . . . . ?
C18A C11A C12A C17A 3.0(2) . . . . ?
C10A C11A C12A C17A -114.96(17) . . . . ?
C19A C11A C12A C17A 121.72(17) . . . . ?
C17A C12A N13A C14A -2.6(2) . . . . ?
C11A C12A N13A C14A 179.00(14) . . . . ?
C17A C12A N13A Fe1A 179.17(12) . . . . ?
C11A C12A N13A Fe1A 0.81(19) . . . . ?
C12A N13A C14A C15A 1.3(3) . . . . ?
Fe1A N13A C14A C15A 179.62(14) . . . . ?
N13A C14A C15A C16A 1.4(3) . . . . ?
C14A C15A C16A C17A -2.6(3) . . . . ?
C15A C16A C17A C12A 1.3(3) . . . . ?
N13A C12A C17A C16A 1.4(3) . . . . ?
C11A C12A C17A C16A 179.61(16) . . . . ?
C12A C11A C19A N20A 43.56(19) . . . . ?
C18A C11A C19A N20A 165.60(14) . . . . ?
C10A C11A C19A N20A -78.66(17) . . . . ?
C11A C19A N20A C21A -102.59(15) . . . . ?
C11A C19A N20A Fe1A 26.10(17) . . . . ?
C19A N20A C21A C22A -169.80(12) . . . . ?
Fe1A N20A C21A C22A 59.15(14) . . . . ?
N20A C21A C22A C23A 131.07(15) . . . . ?
N20A C21A C22A C27A -53.76(18) . . . . ?
C27A C22A C23A C24A 0.0(2) . . . . ?
C21A C22A C23A C24A 175.28(14) . . . . ?
C22A C23A C24A C25A 0.5(2) . . . . ?
C23A C24A C25A C26A -0.4(2) . . . . ?
C24A C25A C26A C27A -0.3(2) . . . . ?
C25A C26A C27A O28A -178.05(14) . . . . ?
C25A C26A C27A C22A 0.8(2) . . . . ?
C23A C22A C27A O28A 178.15(14) . . . . ?
C21A C22A C27A O28A 2.9(2) . . . . ?
C23A C22A C27A C26A -0.6(2) . . . . ?
C21A C22A C27A C26A -175.84(14) . . . . ?
C26A C27A O28A Fe1A -145.57(12) . . . . ?
C22A C27A O28A Fe1A 35.7(2) . . . . ?
Fe1B O1B C2B C3B -138.48(12) . . . . ?
Fe1B O1B C2B C7B 41.38(19) . . . . ?
O1B C2B C3B C4B -178.61(14) . . . . ?
C7B C2B C3B C4B 1.5(2) . . . . ?
C2B C3B C4B C5B -0.7(2) . . . . ?
C3B C4B C5B C6B -0.7(2) . . . . ?
C4B C5B C6B C7B 1.2(2) . . . . ?
C5B C6B C7B C2B -0.4(2) . . . . ?
C5B C6B C7B C8B 174.96(14) . . . . ?
O1B C2B C7B C6B 179.18(13) . . . . ?
C3B C2B C7B C6B -1.0(2) . . . . ?
O1B C2B C7B C8B 3.8(2) . . . . ?
C3B C2B C7B C8B -176.32(14) . . . . ?
C6B C7B C8B N9B 127.57(15) . . . . ?
C2B C7B C8B N9B -57.15(19) . . . . ?
C7B C8B N9B C10B -75.49(16) . . . . ?
C7B C8B N9B Fe1B 57.16(14) . . . . ?
C8B N9B C10B C11B 159.76(12) . . . . ?
Fe1B N9B C10B C11B 29.68(16) . . . . ?
N9B C10B C11B C12B 40.33(17) . . . . ?
N9B C10B C11B C18B 163.41(12) . . . . ?
N9B C10B C11B C19B -80.63(15) . . . . ?
C18B C11B C12B N13B 178.39(13) . . . . ?
C19B C11B C12B N13B 61.33(16) . . . . ?
C10B C11B C12B N13B -61.50(17) . . . . ?
C18B C11B C12B C17B 3.5(2) . . . . ?
C19B C11B C12B C17B -113.56(16) . . . . ?
C10B C11B C12B C17B 123.62(15) . . . . ?
C17B C12B N13B C14B -0.8(2) . . . . ?
C11B C12B N13B C14B -175.90(13) . . . . ?
C17B C12B N13B Fe1B -179.49(11) . . . . ?
C11B C12B N13B Fe1B 5.46(18) . . . . ?
C12B N13B C14B C15B -1.1(2) . . . . ?
Fe1B N13B C14B C15B 177.66(12) . . . . ?
N13B C14B C15B C16B 1.8(2) . . . . ?
C14B C15B C16B C17B -0.5(2) . . . . ?
C15B C16B C17B C12B -1.3(2) . . . . ?
N13B C12B C17B C16B 2.1(2) . . . . ?
C11B C12B C17B C16B 176.77(15) . . . . ?
C12B C11B C19B N20B -79.32(15) . . . . ?
C18B C11B C19B N20B 160.41(12) . . . . ?
C10B C11B C19B N20B 44.59(16) . . . . ?
C11B C19B N20B C21B 157.55(12) . . . . ?
C11B C19B N20B Fe1B 27.51(16) . . . . ?
C19B N20B C21B C22B -72.84(16) . . . . ?
Fe1B N20B C21B C22B 62.12(14) . . . . ?
N20B C21B C22B C23B 122.65(16) . . . . ?
N20B C21B C22B C27B -61.43(19) . . . . ?
C27B C22B C23B C24B 0.3(2) . . . . ?
C21B C22B C23B C24B 176.24(16) . . . . ?
C22B C23B C24B C25B 0.4(3) . . . . ?
C23B C24B C25B C26B -0.2(3) . . . . ?
C24B C25B C26B C27B -0.7(3) . . . . ?
C25B C26B C27B O28B -178.67(17) . . . . ?
C25B C26B C27B C22B 1.4(3) . . . . ?
C23B C22B C27B O28B 178.86(14) . . . . ?
C21B C22B C27B O28B 2.8(2) . . . . ?
C23B C22B C27B C26B -1.2(2) . . . . ?
C21B C22B C27B C26B -177.23(15) . . . . ?
C26B C27B O28B Fe1B -133.43(14) . . . . ?
C22B C27B O28B Fe1B 46.5(2) . . . . ?
C49 B1 C31 C32 -5.6(2) . . . . ?
C43 B1 C31 C32 113.49(16) . . . . ?
C37 B1 C31 C32 -127.98(15) . . . . ?
C49 B1 C31 C36 177.24(14) . . . . ?
C43 B1 C31 C36 -63.64(18) . . . . ?
C37 B1 C31 C36 54.89(19) . . . . ?
C36 C31 C32 C33 -3.0(2) . . . . ?
B1 C31 C32 C33 179.68(15) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C32 C33 C34 C35 2.0(2) . . . . ?
C33 C34 C35 C36 -1.5(2) . . . . ?
C34 C35 C36 C31 -1.3(2) . . . . ?
C32 C31 C36 C35 3.4(2) . . . . ?
B1 C31 C36 C35 -179.20(14) . . . . ?
C49 B1 C37 C38 -7.9(2) . . . . ?
C43 B1 C37 C38 -127.61(15) . . . . ?
C31 B1 C37 C38 113.94(16) . . . . ?
C49 B1 C37 C42 168.59(13) . . . . ?
C43 B1 C37 C42 48.86(18) . . . . ?
C31 B1 C37 C42 -69.59(17) . . . . ?
C42 C37 C38 C39 0.0(2) . . . . ?
B1 C37 C38 C39 176.63(14) . . . . ?
C37 C38 C39 C40 -0.5(2) . . . . ?
C38 C39 C40 C41 0.7(2) . . . . ?
C39 C40 C41 C42 -0.3(2) . . . . ?
C40 C41 C42 C37 -0.3(3) . . . . ?
C38 C37 C42 C41 0.4(2) . . . . ?
B1 C37 C42 C41 -176.47(15) . . . . ?
C49 B1 C43 C48 -83.32(18) . . . . ?
C31 B1 C43 C48 157.29(14) . . . . ?
C37 B1 C43 C48 37.24(19) . . . . ?
C49 B1 C43 C44 93.74(17) . . . . ?
C31 B1 C43 C44 -25.64(19) . . . . ?
C37 B1 C43 C44 -145.69(14) . . . . ?
C48 C43 C44 C45 -0.8(2) . . . . ?
B1 C43 C44 C45 -178.07(15) . . . . ?
C43 C44 C45 C46 -0.1(3) . . . . ?
C44 C45 C46 C47 0.7(3) . . . . ?
C45 C46 C47 C48 -0.5(3) . . . . ?
C46 C47 C48 C43 -0.4(3) . . . . ?
C44 C43 C48 C47 1.1(2) . . . . ?
B1 C43 C48 C47 178.32(15) . . . . ?
C43 B1 C49 C50 -5.3(2) . . . . ?
C31 B1 C49 C50 113.10(16) . . . . ?
C37 B1 C49 C50 -124.48(16) . . . . ?
C43 B1 C49 C54 175.68(14) . . . . ?
C31 B1 C49 C54 -65.88(19) . . . . ?
C37 B1 C49 C54 56.53(19) . . . . ?
C54 C49 C50 C51 -0.7(2) . . . . ?
B1 C49 C50 C51 -179.75(15) . . . . ?
C49 C50 C51 C52 -1.1(3) . . . . ?
C50 C51 C52 C53 1.8(3) . . . . ?
C51 C52 C53 C54 -0.6(3) . . . . ?
C52 C53 C54 C49 -1.3(3) . . . . ?
C50 C49 C54 C53 1.9(2) . . . . ?
B1 C49 C54 C53 -179.03(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 C39 0.73(2) 2.55(2) 3.2585(19) 163(2) .
N9A H9A O1B 0.88(2) 2.06(2) 2.8946(17) 158.7(18) .
N20A H20A O28B 0.85(2) 1.96(2) 2.7911(17) 164.7(18) .
N9B H9B C41 0.86(2) 3.00(2) 3.819(2) 159.8(16) .
N20B H20B C2B 0.84(2) 2.57(2) 3.163(2) 128.4(16) .
C21A H21A N13A 0.99 2.55 3.093(2) 114.4 .

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-3

_iucr_refine_instruction_details 
; 
TITL 13008 in P2(1)/n 
CELL 0.71073  11.2712  28.767   18.9977  90.000 101.480  90.000 
ZERR    2.00   0.0009   0.002    0.0016   0.000   0.002   0.000 
LATT 1 
SYMM 0.5-X, 0.5+Y, 0.5-Z 
SFAC C   H   B  N  O  Cl Fe 
UNIT 282 288 4 24 20  4  8 
size 0.35 0.22 0.20 
TEMP -173 
ACTA 50.5 
BOND $h 
htab 
wpdb -1 
conf 
htab o1 c39 
HTAB N9A O1B 
HTAB N20A O28B 
htab n9b c41 
htab n20b c2b 
HTAB C21A N13A 
  
L.S. 4 
FMAP 2 
PLAN 20 
WGHT    0.062000    3.100000 
FVAR       0.23522 
FE1A  7    0.102117    0.396972    0.240847    11.00000    0.01470    0.01483 = 
         0.01656    0.00034    0.00313    0.00056 
O1    5    0.208388    0.339910    0.264568    11.00000    0.01672    0.01694 = 
         0.01744    0.00281    0.00492    0.00089 
H1    2    0.182495    0.326809    0.290880    11.00000   -1.20000 
O1A   5   -0.054732    0.370772    0.208978    11.00000    0.01747    0.02211 = 
         0.01970    0.00237    0.00074   -0.00328 
C2A   1   -0.125517    0.379414    0.144808    11.00000    0.02014    0.01746 = 
         0.02165    0.00183   -0.00050   -0.00462 
C3A   1   -0.241909    0.398259    0.139580    11.00000    0.01990    0.02236 = 
         0.02517    0.00306    0.00293   -0.00476 
AFIX  43 
H2A   2   -0.270261    0.405901    0.182003    11.00000   -1.20000 
AFIX   0 
C4A   1   -0.315805    0.405796    0.072861    11.00000    0.02016    0.02253 = 
         0.03025    0.00420   -0.00017   -0.00265 
AFIX  43 
H4A   2   -0.394812    0.418131    0.069977    11.00000   -1.20000 
AFIX   0 
C5A   1   -0.275193    0.395461    0.010418    11.00000    0.02704    0.02660 = 
         0.02200    0.00354   -0.00347   -0.00412 
AFIX  43 
H5A   2   -0.326566    0.399970   -0.035168    11.00000   -1.20000 
AFIX   0 
C6A   1   -0.158076    0.378373    0.015279    11.00000    0.02925    0.02341 = 
         0.02059   -0.00050    0.00165   -0.00415 
AFIX  43 
H6A   2   -0.129443    0.371911   -0.027468    11.00000   -1.20000 
AFIX   0 
C7A   1   -0.082226    0.370594    0.081664    11.00000    0.02343    0.01790 = 
         0.02260   -0.00037    0.00105   -0.00338 
C8A   1    0.046253    0.354110    0.089557    11.00000    0.02690    0.01910 = 
         0.01972   -0.00309    0.00205    0.00071 
AFIX  23 
H8A   2    0.055477    0.323878    0.114961    11.00000   -1.20000 
H8B   2    0.065135    0.349369    0.041353    11.00000   -1.20000 
AFIX   0 
N9A   4    0.133469    0.388411    0.130487    11.00000    0.01876    0.01815 = 
         0.01862    0.00141    0.00252    0.00180 
H9A   2    0.204671    0.375030    0.137024    11.00000   -1.20000 
C10A  1    0.141049    0.430583    0.087054    11.00000    0.02504    0.02386 = 
         0.01949    0.00463    0.00429    0.00031 
AFIX  23 
H10A  2    0.061791    0.435499    0.054530    11.00000   -1.20000 
H10B  2    0.201827    0.425246    0.056794    11.00000   -1.20000 
AFIX   0 
C11A  1    0.175401    0.475185    0.131586    11.00000    0.02302    0.02108 = 
         0.02070    0.00542    0.00183   -0.00113 
C12A  1    0.065302    0.492470    0.159155    11.00000    0.02089    0.01853 = 
         0.02387    0.00148   -0.00314    0.00044 
N13A  4    0.022380    0.464072    0.204719    11.00000    0.01608    0.01832 = 
         0.02596   -0.00060    0.00031    0.00039 
C14A  1   -0.073673    0.477099    0.232406    11.00000    0.01869    0.02205 = 
         0.03546   -0.00229    0.00380    0.00069 
AFIX  43 
H14A  2   -0.101395    0.456838    0.265182    11.00000   -1.20000 
AFIX   0 
C15A  1   -0.133482    0.518745    0.215045    11.00000    0.02034    0.02488 = 
         0.04786   -0.00524    0.00164    0.00480 
AFIX  43 
H15A  2   -0.199938    0.527433    0.236086    11.00000   -1.20000 
AFIX   0 
C16A  1   -0.093672    0.547298    0.166217    11.00000    0.02652    0.02188 = 
         0.04567   -0.00144   -0.00640    0.00716 
AFIX  43 
H16A  2   -0.134776    0.575580    0.151595    11.00000   -1.20000 
AFIX   0 
C17A  1    0.006684    0.534568    0.138504    11.00000    0.02871    0.02091 = 
         0.03417    0.00457   -0.00242    0.00088 
AFIX  43 
H17A  2    0.035433    0.554417    0.105596    11.00000   -1.20000 
AFIX   0 
C18A  1    0.217713    0.510769    0.081643    11.00000    0.03166    0.02874 = 
         0.02718    0.01060    0.00348   -0.00518 
AFIX   3 
H18A  2    0.154467    0.514887    0.038539    11.00000   -1.50000 
H18B  2    0.291930    0.499562    0.067801    11.00000   -1.50000 
H18C  2    0.233759    0.540578    0.106700    11.00000   -1.50000 
AFIX   0 
C19A  1    0.285557    0.466561    0.193623    11.00000    0.01864    0.02228 = 
         0.02222    0.00492    0.00404   -0.00302 
AFIX  23 
H19A  2    0.346031    0.448068    0.174399    11.00000   -1.20000 
H19B  2    0.323072    0.496991    0.208856    11.00000   -1.20000 
AFIX   0 
N20A  4    0.260673    0.442422    0.258343    11.00000    0.01746    0.01505 = 
         0.01913    0.00206    0.00370    0.00227 
H20A  2    0.319244    0.423607    0.271899    11.00000   -1.20000 
C21A  1    0.258658    0.475811    0.318194    11.00000    0.01860    0.01562 = 
         0.02294   -0.00078    0.00306    0.00031 
AFIX  23 
H21A  2    0.186581    0.496038    0.305075    11.00000   -1.20000 
H21B  2    0.331281    0.495896    0.323984    11.00000   -1.20000 
AFIX   0 
C22A  1    0.255857    0.452668    0.388903    11.00000    0.01850    0.01752 = 
         0.02079   -0.00287    0.00390    0.00316 
C23A  1    0.336748    0.466701    0.450906    11.00000    0.01902    0.02215 = 
         0.02586   -0.00506    0.00277    0.00157 
AFIX  43 
H23A  2    0.396893    0.489170    0.447048    11.00000   -1.20000 
AFIX   0 
C24A  1    0.331439    0.448643    0.517973    11.00000    0.02419    0.02874 = 
         0.02108   -0.00521   -0.00020    0.00583 
AFIX  43 
H24A  2    0.386854    0.458813    0.559522    11.00000   -1.20000 
AFIX   0 
C25A  1    0.243558    0.415310    0.523632    11.00000    0.02646    0.02752 = 
         0.02039    0.00034    0.00533    0.00821 
AFIX  43 
H25A  2    0.239404    0.402582    0.569221    11.00000   -1.20000 
AFIX   0 
C26A  1    0.162293    0.400752    0.462767    11.00000    0.02056    0.02075 = 
         0.02287   -0.00048    0.00721    0.00375 
AFIX  43 
H26A  2    0.103113    0.377993    0.467136    11.00000   -1.20000 
AFIX   0 
C27A  1    0.166424    0.419225    0.394833    11.00000    0.01750    0.01812 = 
         0.02065   -0.00307    0.00499    0.00419 
O28A  5    0.084726    0.405514    0.337567    11.00000    0.01784    0.02274 = 
         0.01924   -0.00314    0.00474   -0.00034 
FE1B  7    0.370212    0.317223    0.253003    11.00000    0.01490    0.01379 = 
         0.01530    0.00033    0.00344    0.00091 
O1B   5    0.331040    0.322354    0.149965    11.00000    0.02097    0.01566 = 
         0.01644    0.00056    0.00486    0.00110 
C2B   1    0.331869    0.287519    0.102780    11.00000    0.01700    0.01927 = 
         0.01526    0.00055    0.00152    0.00348 
C3B   1    0.379185    0.295390    0.040741    11.00000    0.02378    0.02251 = 
         0.01867    0.00302    0.00636    0.00248 
AFIX  43 
H3B   2    0.411825    0.324983    0.033088    11.00000   -1.20000 
AFIX   0 
C4B   1    0.378620    0.260192   -0.009575    11.00000    0.02577    0.03142 = 
         0.01669    0.00239    0.00544    0.00686 
AFIX  43 
H4B   2    0.410014    0.266015   -0.051581    11.00000   -1.20000 
AFIX   0 
C5B   1    0.332478    0.216652    0.001258    11.00000    0.02631    0.02584 = 
         0.01921   -0.00421    0.00013    0.00732 
AFIX  43 
H5B   2    0.331351    0.192739   -0.033359    11.00000   -1.20000 
AFIX   0 
C6B   1    0.287650    0.208302    0.063611    11.00000    0.02106    0.01984 = 
         0.02163   -0.00179   -0.00122    0.00123 
AFIX  43 
H6B   2    0.257529    0.178296    0.071427    11.00000   -1.20000 
AFIX   0 
C7B   1    0.286190    0.243163    0.114719    11.00000    0.01697    0.02093 = 
         0.01513    0.00102    0.00119    0.00072 
C8B   1    0.227982    0.234491    0.178634    11.00000    0.01842    0.01913 = 
         0.01677    0.00140    0.00183   -0.00284 
AFIX  23 
H8C   2    0.153666    0.253580    0.173467    11.00000   -1.20000 
H8D   2    0.203631    0.201424    0.178604    11.00000   -1.20000 
AFIX   0 
N9B   4    0.308798    0.245516    0.249319    11.00000    0.01670    0.01737 = 
         0.01542    0.00077    0.00357   -0.00030 
H9B   2    0.262625    0.244277    0.280570    11.00000   -1.20000 
C10B  1    0.403825    0.209519    0.271691    11.00000    0.02065    0.01442 = 
         0.01851    0.00031    0.00271    0.00074 
AFIX  23 
H10C  2    0.432264    0.198674    0.228438    11.00000   -1.20000 
H10D  2    0.366422    0.182603    0.291390    11.00000   -1.20000 
AFIX   0 
C11B  1    0.515446    0.225350    0.328248    11.00000    0.01730    0.01524 = 
         0.01682    0.00115    0.00337    0.00204 
C12B  1    0.481524    0.256114    0.386431    11.00000    0.01414    0.01784 = 
         0.01785    0.00009    0.00330    0.00017 
N13B  4    0.425940    0.296868    0.364524    11.00000    0.01547    0.01711 = 
         0.01758   -0.00086    0.00328    0.00073 
C14B  1    0.400392    0.326926    0.413754    11.00000    0.01755    0.02082 = 
         0.02154   -0.00200    0.00351    0.00279 
AFIX  43 
H14B  2    0.362691    0.355613    0.397766    11.00000   -1.20000 
AFIX   0 
C15B  1    0.426774    0.317745    0.486572    11.00000    0.01985    0.02797 = 
         0.01966   -0.00563    0.00260    0.00209 
AFIX  43 
H15B  2    0.405657    0.339240    0.520001    11.00000   -1.20000 
AFIX   0 
C16B  1    0.484492    0.276627    0.509523    11.00000    0.02297    0.03426 = 
         0.01508    0.00015    0.00113    0.00154 
AFIX  43 
H16B  2    0.504403    0.269461    0.559296    11.00000   -1.20000 
AFIX   0 
C17B  1    0.513232    0.245832    0.459383    11.00000    0.02086    0.02390 = 
         0.01898    0.00273    0.00121    0.00256 
AFIX  43 
H17B  2    0.554553    0.217713    0.474773    11.00000   -1.20000 
AFIX   0 
C18B  1    0.580848    0.180933    0.359680    11.00000    0.02552    0.01714 = 
         0.02188    0.00260    0.00468    0.00472 
AFIX   3 
H18D  2    0.528977    0.163623    0.386182    11.00000   -1.50000 
H18E  2    0.656645    0.189252    0.392298    11.00000   -1.50000 
H18F  2    0.598665    0.161573    0.320621    11.00000   -1.50000 
AFIX   0 
C19B  1    0.605679    0.252832    0.292412    11.00000    0.01627    0.01732 = 
         0.02027    0.00173    0.00431    0.00295 
AFIX  23 
H19C  2    0.664399    0.269141    0.330007    11.00000   -1.20000 
H19D  2    0.651411    0.230768    0.267940    11.00000   -1.20000 
AFIX   0 
N20B  4    0.544150    0.287231    0.239610    11.00000    0.01881    0.01612 = 
         0.01634    0.00002    0.00489   -0.00024 
H20B  2    0.522415    0.273500    0.199865    11.00000   -1.20000 
C21B  1    0.627499    0.325286    0.226821    11.00000    0.01892    0.01806 = 
         0.02322    0.00224    0.00901    0.00021 
AFIX  23 
H21C  2    0.589685    0.342837    0.183292    11.00000   -1.20000 
H21D  2    0.703773    0.311527    0.218084    11.00000   -1.20000 
AFIX   0 
C22B  1    0.655863    0.358188    0.289651    11.00000    0.01795    0.01742 = 
         0.02331    0.00131    0.00599   -0.00038 
C23B  1    0.774243    0.366646    0.325301    11.00000    0.01705    0.02529 = 
         0.02912    0.00131    0.00678    0.00066 
AFIX  43 
H23B  2    0.838756    0.349933    0.311631    11.00000   -1.20000 
AFIX   0 
C24B  1    0.799824    0.398968    0.380339    11.00000    0.01665    0.03645 = 
         0.03440   -0.00487    0.00077   -0.00393 
AFIX  43 
H24B  2    0.881153    0.404468    0.403914    11.00000   -1.20000 
AFIX   0 
C25B  1    0.705519    0.423296    0.400803    11.00000    0.02507    0.03571 = 
         0.04108   -0.01578    0.00433   -0.00381 
AFIX  43 
H25B  2    0.722541    0.445408    0.438612    11.00000   -1.20000 
AFIX   0 
C26B  1    0.586832    0.415429    0.366292    11.00000    0.01967    0.02847 = 
         0.03638   -0.01070    0.00544    0.00060 
AFIX  43 
H26B  2    0.522815    0.431928    0.380890    11.00000   -1.20000 
AFIX   0 
C27B  1    0.560933    0.383295    0.310058    11.00000    0.01662    0.01816 = 
         0.02535    0.00008    0.00446   -0.00033 
O28B  5    0.445702    0.376411    0.275678    11.00000    0.01439    0.01576 = 
         0.02665   -0.00085    0.00255    0.00058 
B1    3   -0.023569    0.148630    0.269786    11.00000    0.01580    0.02018 = 
         0.01602    0.00252    0.00077   -0.00087 
C31   1    0.072674    0.127536    0.222277    11.00000    0.01833    0.01679 = 
         0.01932    0.00249    0.00327   -0.00361 
C32   1    0.040112    0.118780    0.148276    11.00000    0.02088    0.02393 = 
         0.02040    0.00131    0.00256   -0.00042 
AFIX  43 
H32   2   -0.040748    0.125118    0.124650    11.00000   -1.20000 
AFIX   0 
C33   1    0.120480    0.101211    0.107494    11.00000    0.03080    0.02415 = 
         0.02105   -0.00025    0.00679   -0.00063 
AFIX  43 
H33   2    0.093629    0.096102    0.057451    11.00000   -1.20000 
AFIX   0 
C34   1    0.238823    0.091247    0.139686    11.00000    0.02831    0.01814 = 
         0.03129   -0.00037    0.01191    0.00053 
AFIX  43 
H34   2    0.294630    0.080230    0.112079    11.00000   -1.20000 
AFIX   0 
C35   1    0.274355    0.097732    0.213537    11.00000    0.01897    0.01953 = 
         0.03257    0.00057    0.00387   -0.00023 
AFIX  43 
H35   2    0.354731    0.090379    0.236910    11.00000   -1.20000 
AFIX   0 
C36   1    0.192489    0.114983    0.253403    11.00000    0.02026    0.02106 = 
         0.02171    0.00050    0.00132   -0.00206 
AFIX  43 
H36   2    0.218769    0.118417    0.303836    11.00000   -1.20000 
AFIX   0 
C37   1    0.034358    0.194920    0.316416    11.00000    0.01672    0.02285 = 
         0.01916    0.00176    0.00513   -0.00116 
C38   1   -0.009304    0.240859    0.306072    11.00000    0.01979    0.02426 = 
         0.02294    0.00495    0.00686    0.00195 
AFIX  43 
H38   2   -0.075427    0.246955    0.267648    11.00000   -1.20000 
AFIX   0 
C39   1    0.040633    0.277856    0.350007    11.00000    0.02448    0.01963 = 
         0.03268    0.00286    0.01284    0.00070 
AFIX  43 
H39   2    0.008422    0.308252    0.340595    11.00000   -1.20000 
AFIX   0 
C40   1    0.136448    0.270653    0.407030    11.00000    0.02340    0.02327 = 
         0.03214   -0.00647    0.01160   -0.00502 
AFIX  43 
H40   2    0.169719    0.295729    0.437122    11.00000   -1.20000 
AFIX   0 
C41   1    0.182893    0.226052    0.419331    11.00000    0.01923    0.02826 = 
         0.02622   -0.00423    0.00233   -0.00230 
AFIX  43 
H41   2    0.248864    0.220332    0.458013    11.00000   -1.20000 
AFIX   0 
C42   1    0.132548    0.189710    0.374829    11.00000    0.02185    0.01956 = 
         0.02325   -0.00038    0.00207    0.00155 
AFIX  43 
H42   2    0.166384    0.159573    0.384386    11.00000   -1.20000 
AFIX   0 
C43   1   -0.047906    0.108140    0.326925    11.00000    0.01401    0.02407 = 
         0.01830    0.00316   -0.00052   -0.00161 
C44   1   -0.034484    0.060616    0.314120    11.00000    0.01984    0.02477 = 
         0.02962    0.00499    0.00705    0.00106 
AFIX  43 
H14   2   -0.008084    0.051474    0.271703    11.00000   -1.20000 
AFIX   0 
C45   1   -0.058443    0.026070    0.361369    11.00000    0.02316    0.02589 = 
         0.04135    0.00893    0.00845    0.00110 
AFIX  43 
H45   2   -0.048253   -0.005760    0.350641    11.00000   -1.20000 
AFIX   0 
C46   1   -0.097008    0.038273    0.423769    11.00000    0.02325    0.03664 = 
         0.03158    0.01494    0.00370   -0.00503 
AFIX  43 
H46   2   -0.112526    0.015069    0.456356    11.00000   -1.20000 
AFIX   0 
C47   1   -0.112506    0.084909    0.437743    11.00000    0.02744    0.03969 = 
         0.01976    0.00200    0.00466   -0.01030 
AFIX  43 
H47   2   -0.139520    0.093787    0.480085    11.00000   -1.20000 
AFIX   0 
C48   1   -0.088657    0.119017    0.389942    11.00000    0.02519    0.02835 = 
         0.02048   -0.00010    0.00355   -0.00625 
AFIX  43 
H48   2   -0.100546    0.150735    0.400626    11.00000   -1.20000 
AFIX   0 
C49   1   -0.152730    0.161847    0.215717    11.00000    0.01790    0.02626 = 
         0.01547   -0.00141    0.00246    0.00165 
C50   1   -0.261866    0.138377    0.215935    11.00000    0.01967    0.02769 = 
         0.02029   -0.00436    0.00398    0.00097 
AFIX  43 
H50   2   -0.262061    0.113602    0.248977    11.00000   -1.20000 
AFIX   0 
C51   1   -0.370609    0.150041    0.169329    11.00000    0.01681    0.04142 = 
         0.02479   -0.01202    0.00283    0.00077 
AFIX  43 
H51   2   -0.442045    0.132845    0.170767    11.00000   -1.20000 
AFIX   0 
C52   1   -0.374576    0.186355    0.121349    11.00000    0.02286    0.05233 = 
         0.02007   -0.00568   -0.00262    0.01361 
AFIX  43 
H52   2   -0.448563    0.194903    0.090646    11.00000   -1.20000 
AFIX   0 
C53   1   -0.267899    0.210190    0.118893    11.00000    0.03274    0.04186 = 
         0.01812    0.00622    0.00372    0.01106 
AFIX  43 
H53   2   -0.268676    0.235065    0.085914    11.00000   -1.20000 
AFIX   0 
C54   1   -0.160264    0.197707    0.164539    11.00000    0.02234    0.03441 = 
         0.01922    0.00433    0.00356    0.00226 
AFIX  43 
H54   2   -0.088527    0.214119    0.161041    11.00000   -1.20000 
AFIX   0 
PART  -1 
CL1S  6   -0.033132    0.516287    0.401291    10.50000    0.04037    0.04572 = 
         0.05384   -0.01067    0.01275    0.00440 
C2S   1    0.036066    0.511510    0.494167    10.50000    0.02710    0.04192 = 
         0.07271   -0.02409    0.00988   -0.00032 
AFIX  23 
H2S1  2    0.119902    0.499997    0.498091    10.50000   -1.20000 
H2S2  2    0.040648    0.542824    0.516157    10.50000   -1.20000 
AFIX   0 
CL2S  6   -0.039762    0.474989    0.541903    10.50000    0.03782    0.06751 = 
         0.05436   -0.01315    0.01913    0.00641 
PART   0 
  
HKLF 4 
  
REM  13008 in P2(1)/n 
REM R1 =  0.0369 for   12613 Fo > 4sig(Fo)  and  0.0460 for all   14954 data 
REM    799 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0549      3.1686 
  
REM Instructions for potential hydrogen bonds 
HTAB N9A O1B 
HTAB N20A O28B 
HTAB C21A N13A 
  
REM Highest difference peak  0.740,  deepest hole -0.337,  1-sigma level  0.063 
Q1    1  -0.2391  0.5114  0.3325  11.00000  0.05    0.74 
Q2    1   0.0118  0.5414  0.4071  11.00000  0.05    0.66 
Q3    1  -0.1226  0.5239  0.1772  11.00000  0.05    0.48 
Q4    1   0.0167  0.4902  0.5546  11.00000  0.05    0.43 
Q5    1   0.1158  0.4838  0.1422  11.00000  0.05    0.41 
Q6    1  -0.0637  0.5456  0.1260  11.00000  0.05    0.40 
Q7    1   0.5033  0.2393  0.3565  11.00000  0.05    0.40 
Q8    1  -0.1025  0.3655  0.1143  11.00000  0.05    0.39 
Q9    1   0.6129  0.3720  0.2998  11.00000  0.05    0.39 
Q10   1  -0.0215  0.3646  0.0819  11.00000  0.05    0.38 
Q11   1  -0.0465  0.0861  0.3197  11.00000  0.05    0.38 
Q12   1   0.3259  0.2625  0.1160  11.00000  0.05    0.37 
Q13   1  -0.0844  0.1560  0.2394  11.00000  0.05    0.36 
Q14   1   0.5490  0.2040  0.3417  11.00000  0.05    0.36 
Q15   1  -0.0338  0.1260  0.2963  11.00000  0.05    0.36 
Q16   1   0.0214  0.1335  0.2424  11.00000  0.05    0.35 
Q17   1  -0.3159  0.1374  0.1836  11.00000  0.05    0.35 
Q18   1   0.0177  0.5103  0.1390  11.00000  0.05    0.35 
Q19   1   0.0855  0.1083  0.1339  11.00000  0.05    0.35 
Q20   1  -0.3006  0.3886  0.0433  11.00000  0.05    0.35 
;
_database_code_depnum_ccdc_archive 'CCDC 956271'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_[(FeL)2]_
#data_11075m 

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H50 Fe2 N6 O4, 2(C H4 O)'
_chemical_formula_sum            'C48 H58 Fe2 N6 O6'
_chemical_formula_weight         926.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.8640(18)
_cell_length_b                   13.4112(19)
_cell_length_c                   13.0923(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.606(3)
_cell_angle_gamma                90
_cell_volume                     2195.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6553
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.16

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.718
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29620
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.997
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5503
_reflns_number_gt                3959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5503
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.37736(3) 0.48007(3) 0.51939(3) 0.01350(11) Uani 1 1 d . . . . .
O1 O 0.40686(14) 0.48413(13) 0.67753(13) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.3335(2) 0.46529(19) 0.73204(18) 0.0176(6) Uani 1 1 d . . . . .
C3 C 0.3146(2) 0.5331(2) 0.80741(19) 0.0219(6) Uani 1 1 d . . . . .
H3 H 0.3535 0.5939 0.8186 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2402(2) 0.5130(2) 0.86570(19) 0.0234(6) Uani 1 1 d . . . . .
H4 H 0.2287 0.5602 0.9160 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1822(2) 0.4248(2) 0.85170(19) 0.0221(6) Uani 1 1 d . . . . .
H5 H 0.1313 0.4110 0.8920 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2003(2) 0.3572(2) 0.77731(19) 0.0194(6) Uani 1 1 d . . . . .
H6 H 0.1612 0.2964 0.7670 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2743(2) 0.37633(19) 0.71747(18) 0.0164(5) Uani 1 1 d . . . . .
C8 C 0.2933(2) 0.30243(19) 0.63684(18) 0.0177(6) Uani 1 1 d . . . . .
H8A H 0.3682 0.2787 0.6569 0.021 Uiso 1 1 calc R U . . .
H8B H 0.2457 0.2441 0.6352 0.021 Uiso 1 1 calc R U . . .
N9 N 0.27239(18) 0.34844(16) 0.53057(16) 0.0163(5) Uani 1 1 d . . . . .
H9 H 0.294(2) 0.304(2) 0.492(2) 0.020 Uiso 1 1 d . U . . .
C10 C 0.1579(2) 0.3681(2) 0.48868(19) 0.0179(6) Uani 1 1 d . . . . .
H10A H 0.1296 0.4016 0.5439 0.021 Uiso 1 1 calc R U . . .
H10B H 0.1203 0.3035 0.4731 0.021 Uiso 1 1 calc R U . . .
C11 C 0.1311(2) 0.43328(19) 0.38818(18) 0.0161(5) Uani 1 1 d . . . . .
C12 C 0.0160(2) 0.4059(2) 0.33019(19) 0.0206(6) Uani 1 1 d . . . . .
H12A H -0.0066 0.4487 0.2682 0.031 Uiso 1 1 d R U . . .
H12B H -0.0320 0.4158 0.3773 0.031 Uiso 1 1 d R U . . .
H12C H 0.0136 0.3360 0.3081 0.031 Uiso 1 1 d R U . . .
C13 C 0.1403(2) 0.54348(19) 0.41845(18) 0.0159(5) Uani 1 1 d . . . . .
N14 N 0.23247(17) 0.57235(16) 0.48575(15) 0.0167(5) Uani 1 1 d . . . . .
C15 C 0.2411(2) 0.66708(19) 0.5188(2) 0.0195(6) Uani 1 1 d . . . . .
H15 H 0.3051 0.6865 0.5672 0.023 Uiso 1 1 calc R U . . .
C16 C 0.1630(2) 0.7381(2) 0.4873(2) 0.0215(6) Uani 1 1 d . . . . .
H16 H 0.1727 0.8043 0.5137 0.026 Uiso 1 1 calc R U . . .
C17 C 0.0701(2) 0.7105(2) 0.4160(2) 0.0216(6) Uani 1 1 d . . . . .
H17 H 0.0150 0.7578 0.3912 0.026 Uiso 1 1 calc R U . . .
C18 C 0.0589(2) 0.6122(2) 0.38148(19) 0.0184(6) Uani 1 1 d . . . . .
H18 H -0.0044 0.5919 0.3326 0.022 Uiso 1 1 calc R U . . .
C19 C 0.2036(2) 0.4071(2) 0.31327(18) 0.0176(5) Uani 1 1 d . . . . .
H19A H 0.2057 0.3336 0.3067 0.021 Uiso 1 1 calc R U . . .
H19B H 0.1703 0.4343 0.2429 0.021 Uiso 1 1 calc R U . . .
N20 N 0.31525(17) 0.44420(17) 0.34483(16) 0.0151(4) Uani 1 1 d . . . . .
H20 H 0.317(2) 0.504(2) 0.316(2) 0.018 Uiso 1 1 d . U . . .
C21 C 0.3881(2) 0.37705(19) 0.30324(18) 0.0170(5) Uani 1 1 d . . . . .
H21A H 0.4519 0.4149 0.2956 0.020 Uiso 1 1 calc R U . . .
H21B H 0.3509 0.3522 0.2329 0.020 Uiso 1 1 calc R U . . .
C22 C 0.4223(2) 0.29026(18) 0.37615(18) 0.0154(5) Uani 1 1 d . . . . .
C23 C 0.3818(2) 0.19419(19) 0.35229(19) 0.0185(6) Uani 1 1 d . . . . .
H23 H 0.3355 0.1814 0.2856 0.022 Uiso 1 1 calc R U . . .
C24 C 0.4083(2) 0.1172(2) 0.4243(2) 0.0208(6) Uani 1 1 d . . . . .
H24 H 0.3779 0.0528 0.4084 0.025 Uiso 1 1 calc R U . . .
C25 C 0.4794(2) 0.13506(19) 0.5199(2) 0.0202(6) Uani 1 1 d . . . . .
H25 H 0.4995 0.0819 0.5684 0.024 Uiso 1 1 calc R U . . .
C26 C 0.5216(2) 0.22924(19) 0.54563(19) 0.0181(6) Uani 1 1 d . . . . .
H26 H 0.5714 0.2398 0.6109 0.022 Uiso 1 1 calc R U . . .
C27 C 0.4912(2) 0.30923(18) 0.47574(19) 0.0151(5) Uani 1 1 d . . . . .
O28 O 0.51814(13) 0.40336(12) 0.50464(12) 0.0154(4) Uani 1 1 d . . . . .
O1S O 0.59541(17) 0.38046(15) 0.76589(15) 0.0271(5) Uani 1 1 d . . . . .
H1S H 0.536(3) 0.404(2) 0.732(2) 0.033 Uiso 1 1 d . U . . .
C2S C 0.6010(3) 0.4062(2) 0.8718(2) 0.0338(7) Uani 1 1 d . . . . .
H2S1 H 0.6630 0.3735 0.9173 0.051 Uiso 1 1 d R U . . .
H2S2 H 0.5356 0.3843 0.8913 0.051 Uiso 1 1 d R U . . .
H2S3 H 0.6083 0.4787 0.8802 0.051 Uiso 1 1 d R U . . .


_geom_special_details            
; 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.0159(17) . ?
Fe1 O28 2.1307(17) . ?
Fe1 O28 2.1328(17) 3_666 ?
Fe1 N14 2.194(2) . ?
Fe1 N9 2.248(2) . ?
Fe1 N20 2.288(2) . ?
O1 C2 1.334(3) . ?
C2 C7 1.404(4) . ?
C2 C3 1.405(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.509(3) . ?
C8 N9 1.488(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N9 C10 1.470(3) . ?
N9 H9 0.87(3) . ?
C10 C11 1.549(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.527(4) . ?
C11 C12 1.541(3) . ?
C11 C19 1.544(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N14 1.357(3) . ?
C13 C18 1.394(4) . ?
N14 C15 1.338(3) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N20 1.484(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N20 C21 1.492(3) . ?
N20 H20 0.88(3) . ?
C21 C22 1.504(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.397(3) . ?
C22 C27 1.417(3) . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(3) . ?
C26 H26 0.9500 . ?
C27 O28 1.340(3) . ?
O28 Fe1 2.1328(17) 3_666 ?
O1S C2S 1.414(3) . ?
O1S H1S 0.85(3) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 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
O1 Fe1 O28 98.48(7) . . ?
O1 Fe1 O28 99.14(7) . 3_666 ?
O28 Fe1 O28 76.23(7) . 3_666 ?
O1 Fe1 N14 97.86(7) . . ?
O28 Fe1 N14 162.60(7) . . ?
O28 Fe1 N14 95.28(7) 3_666 . ?
O1 Fe1 N9 85.71(7) . . ?
O28 Fe1 N9 99.39(7) . . ?
O28 Fe1 N9 173.84(7) 3_666 . ?
N14 Fe1 N9 87.77(8) . . ?
O1 Fe1 N20 165.65(8) . . ?
O28 Fe1 N20 84.98(7) . . ?
O28 Fe1 N20 95.22(7) 3_666 . ?
N14 Fe1 N20 80.65(8) . . ?
N9 Fe1 N20 79.98(8) . . ?
C2 O1 Fe1 123.94(15) . . ?
O1 C2 C7 121.2(2) . . ?
O1 C2 C3 121.0(2) . . ?
C7 C2 C3 117.9(2) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.4(2) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 120.1(2) . . ?
C6 C7 C8 121.1(2) . . ?
C2 C7 C8 118.8(2) . . ?
N9 C8 C7 111.0(2) . . ?
N9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 N9 C8 111.6(2) . . ?
C10 N9 Fe1 113.52(16) . . ?
C8 N9 Fe1 114.05(15) . . ?
C10 N9 H9 109.5(18) . . ?
C8 N9 H9 104.3(17) . . ?
Fe1 N9 H9 103.0(18) . . ?
N9 C10 C11 114.9(2) . . ?
N9 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
N9 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C13 C11 C12 111.4(2) . . ?
C13 C11 C19 111.3(2) . . ?
C12 C11 C19 106.66(19) . . ?
C13 C11 C10 109.70(19) . . ?
C12 C11 C10 106.3(2) . . ?
C19 C11 C10 111.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N14 C13 C18 120.5(2) . . ?
N14 C13 C11 116.5(2) . . ?
C18 C13 C11 123.0(2) . . ?
C15 N14 C13 118.3(2) . . ?
C15 N14 Fe1 117.96(17) . . ?
C13 N14 Fe1 122.74(17) . . ?
N14 C15 C16 124.2(2) . . ?
N14 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
C15 C16 C17 118.1(3) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C13 120.1(2) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
N20 C19 C11 115.9(2) . . ?
N20 C19 H19A 108.3 . . ?
C11 C19 H19A 108.3 . . ?
N20 C19 H19B 108.3 . . ?
C11 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 N20 C21 110.23(19) . . ?
C19 N20 Fe1 115.87(14) . . ?
C21 N20 Fe1 112.94(15) . . ?
C19 N20 H20 107.6(19) . . ?
C21 N20 H20 108.2(18) . . ?
Fe1 N20 H20 101.2(17) . . ?
N20 C21 C22 110.52(19) . . ?
N20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C27 119.4(2) . . ?
C23 C22 C21 122.3(2) . . ?
C27 C22 C21 118.1(2) . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.3(2) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.3(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
O28 C27 C26 121.5(2) . . ?
O28 C27 C22 119.6(2) . . ?
C26 C27 C22 118.7(2) . . ?
C27 O28 Fe1 108.17(14) . . ?
C27 O28 Fe1 141.17(15) . 3_666 ?
Fe1 O28 Fe1 103.77(7) . 3_666 ?
C2S O1S H1S 105(2) . . ?
O1S C2S H2S1 109.5 . . ?
O1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

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
Fe1 O1 C2 C7 54.1(3) . . . . ?
Fe1 O1 C2 C3 -127.2(2) . . . . ?
O1 C2 C3 C4 -178.6(2) . . . . ?
C7 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C2 0.5(4) . . . . ?
C5 C6 C7 C8 -179.9(2) . . . . ?
O1 C2 C7 C6 178.3(2) . . . . ?
C3 C2 C7 C6 -0.5(4) . . . . ?
O1 C2 C7 C8 -1.3(4) . . . . ?
C3 C2 C7 C8 179.9(2) . . . . ?
C6 C7 C8 N9 121.7(2) . . . . ?
C2 C7 C8 N9 -58.7(3) . . . . ?
C7 C8 N9 C10 -69.7(3) . . . . ?
C7 C8 N9 Fe1 60.6(2) . . . . ?
C8 N9 C10 C11 169.2(2) . . . . ?
Fe1 N9 C10 C11 38.7(3) . . . . ?
N9 C10 C11 C13 -85.0(3) . . . . ?
N9 C10 C11 C12 154.5(2) . . . . ?
N9 C10 C11 C19 38.7(3) . . . . ?
C12 C11 C13 N14 168.6(2) . . . . ?
C19 C11 C13 N14 -72.5(3) . . . . ?
C10 C11 C13 N14 51.3(3) . . . . ?
C12 C11 C13 C18 -10.4(3) . . . . ?
C19 C11 C13 C18 108.5(3) . . . . ?
C10 C11 C13 C18 -127.7(2) . . . . ?
C18 C13 N14 C15 2.8(3) . . . . ?
C11 C13 N14 C15 -176.3(2) . . . . ?
C18 C13 N14 Fe1 -165.55(18) . . . . ?
C11 C13 N14 Fe1 15.4(3) . . . . ?
C13 N14 C15 C16 -1.4(4) . . . . ?
Fe1 N14 C15 C16 167.5(2) . . . . ?
N14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 1.4(4) . . . . ?
C16 C17 C18 C13 0.0(4) . . . . ?
N14 C13 C18 C17 -2.1(4) . . . . ?
C11 C13 C18 C17 176.9(2) . . . . ?
C13 C11 C19 N20 47.5(3) . . . . ?
C12 C11 C19 N20 169.2(2) . . . . ?
C10 C11 C19 N20 -75.2(3) . . . . ?
C11 C19 N20 C21 151.7(2) . . . . ?
C11 C19 N20 Fe1 21.8(3) . . . . ?
C19 N20 C21 C22 -84.5(2) . . . . ?
Fe1 N20 C21 C22 46.9(2) . . . . ?
N20 C21 C22 C23 106.0(3) . . . . ?
N20 C21 C22 C27 -68.8(3) . . . . ?
C27 C22 C23 C24 -0.1(4) . . . . ?
C21 C22 C23 C24 -174.9(2) . . . . ?
C22 C23 C24 C25 -2.7(4) . . . . ?
C23 C24 C25 C26 2.1(4) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C25 C26 C27 O28 170.0(2) . . . . ?
C25 C26 C27 C22 -4.0(4) . . . . ?
C23 C22 C27 O28 -170.7(2) . . . . ?
C21 C22 C27 O28 4.3(3) . . . . ?
C23 C22 C27 C26 3.5(4) . . . . ?
C21 C22 C27 C26 178.4(2) . . . . ?
C26 C27 O28 Fe1 -108.7(2) . . . . ?
C22 C27 O28 Fe1 65.3(2) . . . . ?
C26 C27 O28 Fe1 107.5(3) . . . 3_666 ?
C22 C27 O28 Fe1 -78.5(3) . . . 3_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H9 C27 0.87(3) 2.60(3) 3.109(3) 119(2) .
N9 H9 C22 0.87(3) 2.50(3) 3.201(3) 139(2) .
N20 H20 O1S 0.88(3) 2.33(3) 3.120(3) 149(2) 3_666
C21 H21A O1 0.99 2.23 3.190(3) 164.0 3_666
O1S H1S O1 0.85(3) 1.97(3) 2.799(3) 166(3) .

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.081

_shelxl_version_number           2013-3

_iucr_refine_instruction_details 
; 
TITL 11075 in P2(1)/n 
CELL 0.71073  12.8640  13.4112  13.0923  90.000 103.606  90.000 
ZERR    2.00   0.0018   0.0019   0.0019   0.000   0.003   0.000 
LATT  1 
SYMM 0.5-X, 0.5+Y, 0.5-Z 
SFAC C  H   N  O  FE 
UNIT 96 116 12 12 4 
TEMP -173 
SIZE 0.09 0.11 0.21 
ACTA 
BOND $h 
wpdb -1 
CONF 
eqiv $1 -x+1, -y+1, -z+1 
htab n9 c27 
htab n9 c22 
htab n20 o1s_$1 
HTAB C21 O1_$1 
htab o1s o1 
htab 
  
L.S. 4 
FMAP 2 
PLAN 20 
WGHT    0.044000    0.800000 
FVAR       0.44356 
FE1   5    0.377363    0.480071    0.519389    11.00000    0.01365    0.01587 = 
         0.01138    0.00006    0.00372   -0.00004 
O1    4    0.406858    0.484134    0.677529    11.00000    0.01613    0.02758 = 
         0.01508   -0.00094    0.00412   -0.00308 
C2    1    0.333518    0.465294    0.732037    11.00000    0.01509    0.02369 = 
         0.01366    0.00175    0.00271    0.00226 
C3    1    0.314587    0.533125    0.807411    11.00000    0.02417    0.02421 = 
         0.01731    0.00025    0.00487   -0.00045 
AFIX  43 
H3    2    0.353546    0.593905    0.818566    11.00000   -1.20000 
AFIX   0 
C4    1    0.240172    0.512951    0.865703    11.00000    0.02200    0.03246 = 
         0.01533   -0.00393    0.00382    0.00408 
AFIX  43 
H4    2    0.228658    0.560155    0.916016    11.00000   -1.20000 
AFIX   0 
C5    1    0.182178    0.424801    0.851699    11.00000    0.01585    0.03567 = 
         0.01590    0.00583    0.00595    0.00470 
AFIX  43 
H5    2    0.131330    0.410984    0.891974    11.00000   -1.20000 
AFIX   0 
C6    1    0.200255    0.357152    0.777305    11.00000    0.01796    0.02379 = 
         0.01571    0.00562    0.00257    0.00327 
AFIX  43 
H6    2    0.161158    0.296425    0.767042    11.00000   -1.20000 
AFIX   0 
C7    1    0.274340    0.376329    0.717472    11.00000    0.01491    0.02099 = 
         0.01266    0.00251    0.00217    0.00396 
C8    1    0.293286    0.302431    0.636838    11.00000    0.02027    0.01872 = 
         0.01470    0.00301    0.00541    0.00092 
AFIX  23 
H8A   2    0.368191    0.278654    0.656950    11.00000   -1.20000 
H8B   2    0.245702    0.244143    0.635219    11.00000   -1.20000 
AFIX   0 
N9    3    0.272395    0.348440    0.530570    11.00000    0.01927    0.01728 = 
         0.01371   -0.00005    0.00667    0.00292 
H9    2    0.293856    0.303830    0.491926    11.00000   -1.20000 
C10   1    0.157909    0.368150    0.488682    11.00000    0.01548    0.02162 = 
         0.01673    0.00171    0.00408   -0.00191 
AFIX  23 
H10A  2    0.129570    0.401603    0.543866    11.00000   -1.20000 
H10B  2    0.120289    0.303546    0.473070    11.00000   -1.20000 
AFIX   0 
C11   1    0.131146    0.433277    0.388184    11.00000    0.01563    0.01849 = 
         0.01434   -0.00048    0.00405    0.00034 
C12   1    0.016042    0.405941    0.330186    11.00000    0.01706    0.02570 = 
         0.01810   -0.00257    0.00195   -0.00334 
AFIX   3 
H12A  2   -0.006647    0.448675    0.268220    11.00000   -1.50000 
H12B  2   -0.032041    0.415782    0.377320    11.00000   -1.50000 
H12C  2    0.013610    0.335982    0.308131    11.00000   -1.50000 
AFIX   0 
C13   1    0.140287    0.543478    0.418455    11.00000    0.01418    0.02111 = 
         0.01362   -0.00002    0.00594   -0.00072 
N14   3    0.232469    0.572349    0.485748    11.00000    0.01431    0.01908 = 
         0.01739   -0.00231    0.00497    0.00031 
C15   1    0.241067    0.667077    0.518833    11.00000    0.01580    0.02107 = 
         0.02187   -0.00352    0.00477   -0.00353 
AFIX  43 
H15   2    0.305147    0.686465    0.567198    11.00000   -1.20000 
AFIX   0 
C16   1    0.163028    0.738140    0.487262    11.00000    0.02170    0.01915 = 
         0.02521   -0.00149    0.00874   -0.00002 
AFIX  43 
H16   2    0.172700    0.804325    0.513654    11.00000   -1.20000 
AFIX   0 
C17   1    0.070113    0.710514    0.416032    11.00000    0.02021    0.02134 = 
         0.02427    0.00254    0.00736    0.00424 
AFIX  43 
H17   2    0.014987    0.757806    0.391171    11.00000   -1.20000 
AFIX   0 
C18   1    0.058876    0.612250    0.381482    11.00000    0.01412    0.02630 = 
         0.01510    0.00086    0.00426    0.00097 
AFIX  43 
H18   2   -0.004429    0.591901    0.332559    11.00000   -1.20000 
AFIX   0 
C19   1    0.203622    0.407106    0.313275    11.00000    0.01530    0.02281 = 
         0.01331   -0.00236    0.00080   -0.00019 
AFIX  23 
H19A  2    0.205665    0.333637    0.306657    11.00000   -1.20000 
H19B  2    0.170331    0.434264    0.242864    11.00000   -1.20000 
AFIX   0 
N20   3    0.315247    0.444203    0.344826    11.00000    0.01677    0.01383 = 
         0.01596   -0.00005    0.00654    0.00057 
H20   2    0.316888    0.503629    0.316373    11.00000   -1.20000 
C21   1    0.388087    0.377047    0.303237    11.00000    0.01830    0.01969 = 
         0.01423   -0.00157    0.00650   -0.00056 
AFIX  23 
H21A  2    0.451937    0.414860    0.295645    11.00000   -1.20000 
H21B  2    0.350853    0.352180    0.232948    11.00000   -1.20000 
AFIX   0 
C22   1    0.422270    0.290260    0.376145    11.00000    0.01500    0.01751 = 
         0.01545   -0.00257    0.00699    0.00151 
C23   1    0.381849    0.194188    0.352292    11.00000    0.01763    0.02322 = 
         0.01633   -0.00534    0.00725    0.00025 
AFIX  43 
H23   2    0.335491    0.181435    0.285590    11.00000   -1.20000 
AFIX   0 
C24   1    0.408251    0.117179    0.424313    11.00000    0.02015    0.01526 = 
         0.03070   -0.00537    0.01373   -0.00048 
AFIX  43 
H24   2    0.377909    0.052823    0.408372    11.00000   -1.20000 
AFIX   0 
C25   1    0.479412    0.135056    0.519870    11.00000    0.02286    0.01552 = 
         0.02415    0.00320    0.00951    0.00746 
AFIX  43 
H25   2    0.499524    0.081878    0.568439    11.00000   -1.20000 
AFIX   0 
C26   1    0.521637    0.229236    0.545626    11.00000    0.01799    0.01916 = 
         0.01864    0.00084    0.00714    0.00327 
AFIX  43 
H26   2    0.571415    0.239787    0.610877    11.00000   -1.20000 
AFIX   0 
C27   1    0.491220    0.309229    0.475740    11.00000    0.01546    0.01251 = 
         0.02029   -0.00258    0.01001   -0.00025 
O28   4    0.518140    0.403360    0.504639    11.00000    0.01705    0.01374 = 
         0.01657   -0.00070    0.00599   -0.00082 
O1S   4    0.595406    0.380458    0.765888    11.00000    0.02577    0.03122 = 
         0.02261    0.00210    0.00215    0.00169 
H1S   2    0.536052    0.404084    0.731525    11.00000   -1.20000 
C2S   1    0.601010    0.406199    0.871803    11.00000    0.03801    0.03676 = 
         0.02454    0.00404    0.00342    0.00480 
AFIX   3 
H2S1  2    0.663027    0.373481    0.917321    11.00000   -1.50000 
H2S2  2    0.535607    0.384290    0.891300    11.00000   -1.50000 
H2S3  2    0.608281    0.478662    0.880183    11.00000   -1.50000 
  
AFIX   0 
HKLF 4 
  
REM  11075 in P2(1)/n 
REM R1 =  0.0504 for    3959 Fo > 4sig(Fo)  and  0.0832 for all    5503 data 
REM    289 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0386      0.8237 
  
REM Instructions for potential hydrogen bonds 
HTAB N20 O1S_$1 
HTAB C21 O1_$1 
HTAB O1S O1 
  
REM Highest difference peak  0.401,  deepest hole -0.402,  1-sigma level  0.081 
Q1    1   0.1360  0.4855  0.4001  11.00000  0.05    0.40 
Q2    1   0.1660  0.4195  0.3546  11.00000  0.05    0.39 
Q3    1   0.3947  0.5307  0.5597  11.00000  0.05    0.39 
Q4    1   0.3194  0.4018  0.5258  11.00000  0.05    0.38 
Q5    1   0.3929  0.4119  0.5368  11.00000  0.05    0.35 
Q6    1   0.4568  0.5054  0.5451  11.00000  0.05    0.35 
Q7    1   0.3256  0.3300  0.6989  11.00000  0.05    0.33 
Q8    1   0.2813  0.3436  0.6813  11.00000  0.05    0.33 
Q9    1   0.2189  0.5239  0.8049  11.00000  0.05    0.33 
Q10   1   0.3412  0.4426  0.4159  11.00000  0.05    0.32 
Q11   1   0.4750  0.1255  0.4527  11.00000  0.05    0.32 
Q12   1   0.3804  0.4710  0.6058  11.00000  0.05    0.32 
Q13   1   0.4030  0.4090  0.6436  11.00000  0.05    0.31 
Q14   1   0.2577 -0.0123  0.4022  11.00000  0.05    0.30 
Q15   1   0.2960  0.5160  0.8593  11.00000  0.05    0.30 
Q16   1   0.3686  0.5485  0.4955  11.00000  0.05    0.30 
Q17   1   0.2936  0.5271  0.5052  11.00000  0.05    0.30 
Q18   1   0.1613  0.5438  0.7658  11.00000  0.05    0.30 
Q19   1   0.1202  0.5799  0.3747  11.00000  0.05    0.29 
Q20   1   0.4315  0.2304  0.3720  11.00000  0.05    0.28 
;
_database_code_depnum_ccdc_archive 'CCDC 956272'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_[(FeL)2(mu-O)]
#data_11066m 

_vrf_PLAT420_Alert_2_B_          
; 
 Problem:   D-H without acceptor  O1U - H1U2  ?Check
 Response:  I do not know why this occurred.  Also, I could 
            not find any acceptors for a second hydrogen bond 
            to O1U.  
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H50 Fe2 N6 O5, 2(C3 H6 O), H2 O'
_chemical_formula_sum            'C52 H64 Fe2 N6 O8'
_chemical_formula_weight         1012.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.074(2)
_cell_length_b                   12.872(2)
_cell_length_c                   17.425(3)
_cell_angle_alpha                84.588(4)
_cell_angle_beta                 86.831(4)
_cell_angle_gamma                83.527(5)
_cell_volume                     2454.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.31

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31402
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.598
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12131
_reflns_number_gt                8756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+0.1400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12131
_refine_ls_number_parameters     668
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.79227(3) 0.32334(3) 0.69273(2) 0.01438(9) Uani 1 1 d . . . . .
Fe2 Fe 0.52685(3) 0.21263(3) 0.74628(2) 0.01393(9) Uani 1 1 d . . . . .
O1 O 0.68594(14) 0.22761(12) 0.72223(9) 0.0162(4) Uani 1 1 d . . . . .
O1A O 0.89198(14) 0.26644(13) 0.60619(9) 0.0180(4) Uani 1 1 d . . . . .
C2A C 0.8450(2) 0.23485(19) 0.54447(14) 0.0173(5) Uani 1 1 d . . . . .
C3A C 0.8874(2) 0.1388(2) 0.51565(15) 0.0227(6) Uani 1 1 d . . . . .
H3A H 0.9505 0.0947 0.5410 0.027 Uiso 1 1 calc R U . . .
C4A C 0.8396(2) 0.1063(2) 0.45121(16) 0.0262(6) Uani 1 1 d . . . . .
H4A H 0.8699 0.0406 0.4330 0.031 Uiso 1 1 calc R U . . .
C5A C 0.7475(2) 0.1695(2) 0.41309(16) 0.0280(6) Uani 1 1 d . . . . .
H5A H 0.7139 0.1472 0.3692 0.034 Uiso 1 1 calc R U . . .
C6A C 0.7052(2) 0.2657(2) 0.44005(15) 0.0241(6) Uani 1 1 d . . . . .
H6A H 0.6420 0.3089 0.4142 0.029 Uiso 1 1 calc R U . . .
C7A C 0.7535(2) 0.30021(19) 0.50428(14) 0.0175(5) Uani 1 1 d . . . . .
C8A C 0.7163(2) 0.40812(19) 0.52821(13) 0.0179(5) Uani 1 1 d . . . . .
H8A1 H 0.7881 0.4480 0.5227 0.021 Uiso 1 1 calc R U . . .
H8A2 H 0.6551 0.4442 0.4927 0.021 Uiso 1 1 calc R U . . .
N9A N 0.66459(18) 0.41056(16) 0.60881(11) 0.0162(4) Uani 1 1 d . . . . .
H9A H 0.601(2) 0.371(2) 0.6119(14) 0.019 Uiso 1 1 d . U . . .
C10A C 0.6114(2) 0.51868(19) 0.62315(14) 0.0199(5) Uani 1 1 d . . . . .
H10A H 0.5245 0.5161 0.6391 0.024 Uiso 1 1 calc R U . . .
H10B H 0.6145 0.5630 0.5736 0.024 Uiso 1 1 calc R U . . .
C11A C 0.6710(2) 0.57403(19) 0.68424(14) 0.0177(5) Uani 1 1 d . . . . .
C12A C 0.6046(2) 0.68622(19) 0.68174(15) 0.0217(6) Uani 1 1 d . . . . .
H12A H 0.6374 0.7250 0.7202 0.033 Uiso 1 1 d R U . . .
H12B H 0.5175 0.6827 0.6932 0.033 Uiso 1 1 d R U . . .
H12C H 0.6168 0.7222 0.6302 0.033 Uiso 1 1 d R U . . .
C13A C 0.8085(2) 0.57358(19) 0.66847(13) 0.0168(5) Uani 1 1 d . . . . .
C14A C 0.8666(2) 0.66533(19) 0.65948(14) 0.0202(5) Uani 1 1 d . . . . .
H14A H 0.8209 0.7317 0.6640 0.024 Uiso 1 1 calc R U . . .
C15A C 0.9912(2) 0.6590(2) 0.64397(15) 0.0232(6) Uani 1 1 d . . . . .
H15A H 1.0318 0.7206 0.6372 0.028 Uiso 1 1 calc R U . . .
C16A C 1.0555(2) 0.5611(2) 0.63855(15) 0.0234(6) Uani 1 1 d . . . . .
H16A H 1.1408 0.5545 0.6274 0.028 Uiso 1 1 calc R U . . .
C17A C 0.9936(2) 0.4729(2) 0.64964(14) 0.0193(5) Uani 1 1 d . . . . .
H17A H 1.0385 0.4059 0.6468 0.023 Uiso 1 1 calc R U . . .
N18A N 0.87284(17) 0.47800(15) 0.66429(11) 0.0170(4) Uani 1 1 d . . . . .
C19A C 0.6438(2) 0.52239(19) 0.76619(14) 0.0207(5) Uani 1 1 d . . . . .
H19A H 0.6577 0.5723 0.8038 0.025 Uiso 1 1 calc R U . . .
H19B H 0.5564 0.5119 0.7710 0.025 Uiso 1 1 calc R U . . .
N20A N 0.71500(18) 0.42073(16) 0.78839(12) 0.0169(4) Uani 1 1 d . . . . .
H20A H 0.665(2) 0.380(2) 0.8097(15) 0.020 Uiso 1 1 d . U . . .
C21A C 0.8071(2) 0.4333(2) 0.84466(15) 0.0224(6) Uani 1 1 d . . . . .
H21A H 0.7685 0.4770 0.8850 0.027 Uiso 1 1 calc R U . . .
H21B H 0.8728 0.4707 0.8178 0.027 Uiso 1 1 calc R U . . .
C22A C 0.8619(2) 0.3299(2) 0.88262(15) 0.0228(6) Uani 1 1 d . . . . .
C23A C 0.8568(2) 0.3105(2) 0.96288(16) 0.0307(7) Uani 1 1 d . . . . .
H23A H 0.8136 0.3613 0.9932 0.037 Uiso 1 1 calc R U . . .
C24A C 0.9133(3) 0.2191(2) 0.99930(17) 0.0337(7) Uani 1 1 d . . . . .
H24A H 0.9096 0.2070 1.0540 0.040 Uiso 1 1 calc R U . . .
C25A C 0.9753(2) 0.1458(2) 0.95412(17) 0.0328(7) Uani 1 1 d . . . . .
H25A H 1.0166 0.0837 0.9783 0.039 Uiso 1 1 calc R U . . .
C26A C 0.9783(2) 0.1612(2) 0.87388(16) 0.0247(6) Uani 1 1 d . . . . .
H26A H 1.0181 0.1081 0.8442 0.030 Uiso 1 1 calc R U . . .
C27A C 0.9229(2) 0.2549(2) 0.83607(14) 0.0190(5) Uani 1 1 d . . . . .
O28A O 0.93189(14) 0.27275(13) 0.75955(9) 0.0185(4) Uani 1 1 d . . . . .
O1B O 0.46172(14) 0.29745(13) 0.65273(9) 0.0167(4) Uani 1 1 d . . . . .
C2B C 0.3886(2) 0.26403(19) 0.60404(13) 0.0169(5) Uani 1 1 d . . . . .
C3B C 0.2852(2) 0.32902(19) 0.57882(14) 0.0187(5) Uani 1 1 d . . . . .
H3B H 0.2696 0.3978 0.5951 0.022 Uiso 1 1 calc R U . . .
C4B C 0.2055(2) 0.2945(2) 0.53055(14) 0.0218(6) Uani 1 1 d . . . . .
H4B H 0.1366 0.3400 0.5138 0.026 Uiso 1 1 calc R U . . .
C5B C 0.2257(2) 0.1936(2) 0.50640(14) 0.0227(6) Uani 1 1 d . . . . .
H5B H 0.1706 0.1697 0.4738 0.027 Uiso 1 1 calc R U . . .
C6B C 0.3284(2) 0.1281(2) 0.53092(14) 0.0204(5) Uani 1 1 d . . . . .
H6B H 0.3425 0.0590 0.5151 0.024 Uiso 1 1 calc R U . . .
C7B C 0.4106(2) 0.16259(19) 0.57831(13) 0.0172(5) Uani 1 1 d . . . . .
C8B C 0.5235(2) 0.09326(19) 0.60271(14) 0.0187(5) Uani 1 1 d . . . . .
H8B1 H 0.5280 0.0267 0.5780 0.022 Uiso 1 1 calc R U . . .
H8B2 H 0.5962 0.1285 0.5847 0.022 Uiso 1 1 calc R U . . .
N9B N 0.52438(18) 0.06961(16) 0.68822(11) 0.0172(4) Uani 1 1 d . . . . .
H9B H 0.595(2) 0.041(2) 0.6995(15) 0.021 Uiso 1 1 d . U . . .
C10B C 0.4348(2) -0.00462(19) 0.71642(14) 0.0190(5) Uani 1 1 d . . . . .
H10C H 0.4694 -0.0764 0.7057 0.023 Uiso 1 1 calc R U . . .
H10D H 0.3605 0.0132 0.6867 0.023 Uiso 1 1 calc R U . . .
C11B C 0.3982(2) -0.00506(19) 0.80336(14) 0.0179(5) Uani 1 1 d . . . . .
C12B C 0.3326(2) -0.1036(2) 0.82531(16) 0.0257(6) Uani 1 1 d . . . . .
H12D H 0.3896 -0.1665 0.8188 0.039 Uiso 1 1 d R U . . .
H12E H 0.2642 -0.1030 0.7919 0.039 Uiso 1 1 d R U . . .
H12F H 0.3022 -0.1041 0.8792 0.039 Uiso 1 1 d R U . . .
C13B C 0.5071(2) -0.00176(19) 0.85293(14) 0.0180(5) Uani 1 1 d . . . . .
C14B C 0.5456(2) -0.0823(2) 0.90837(15) 0.0237(6) Uani 1 1 d . . . . .
H14B H 0.5067 -0.1449 0.9148 0.028 Uiso 1 1 calc R U . . .
C15B C 0.6403(2) -0.0704(2) 0.95380(15) 0.0265(6) Uani 1 1 d . . . . .
H15B H 0.6670 -0.1247 0.9918 0.032 Uiso 1 1 calc R U . . .
C16B C 0.6962(2) 0.0208(2) 0.94367(15) 0.0254(6) Uani 1 1 d . . . . .
H16B H 0.7611 0.0307 0.9747 0.030 Uiso 1 1 calc R U . . .
C17B C 0.6551(2) 0.0978(2) 0.88699(14) 0.0210(5) Uani 1 1 d . . . . .
H17B H 0.6936 0.1606 0.8796 0.025 Uiso 1 1 calc R U . . .
N18B N 0.56303(18) 0.08736(16) 0.84220(11) 0.0183(4) Uani 1 1 d . . . . .
C19B C 0.3041(2) 0.09031(18) 0.81948(14) 0.0171(5) Uani 1 1 d . . . . .
H19C H 0.2222 0.0744 0.8074 0.021 Uiso 1 1 calc R U . . .
H19D H 0.3025 0.1011 0.8751 0.021 Uiso 1 1 calc R U . . .
N20B N 0.33173(18) 0.18819(16) 0.77386(12) 0.0155(4) Uani 1 1 d . . . . .
H20B H 0.306(2) 0.185(2) 0.7289(15) 0.019 Uiso 1 1 d . U . . .
C21B C 0.2619(2) 0.28379(19) 0.80274(14) 0.0178(5) Uani 1 1 d . . . . .
H21C H 0.1745 0.2734 0.8083 0.021 Uiso 1 1 calc R U . . .
H21D H 0.2708 0.3445 0.7643 0.021 Uiso 1 1 calc R U . . .
C22B C 0.3039(2) 0.30815(18) 0.87904(14) 0.0171(5) Uani 1 1 d . . . . .
C23B C 0.2234(2) 0.32125(19) 0.94264(15) 0.0207(5) Uani 1 1 d . . . . .
H23B H 0.1405 0.3107 0.9386 0.025 Uiso 1 1 calc R U . . .
C24B C 0.2613(2) 0.3493(2) 1.01167(15) 0.0255(6) Uani 1 1 d . . . . .
H24B H 0.2049 0.3588 1.0542 0.031 Uiso 1 1 calc R U . . .
C25B C 0.3836(2) 0.3632(2) 1.01782(15) 0.0257(6) Uani 1 1 d . . . . .
H25B H 0.4106 0.3821 1.0649 0.031 Uiso 1 1 calc R U . . .
C26B C 0.4660(2) 0.3497(2) 0.95573(14) 0.0216(6) Uani 1 1 d . . . . .
H26B H 0.5492 0.3582 0.9609 0.026 Uiso 1 1 calc R U . . .
C27B C 0.4274(2) 0.32333(18) 0.88518(14) 0.0170(5) Uani 1 1 d . . . . .
O28B O 0.50663(14) 0.31603(13) 0.82432(9) 0.0171(4) Uani 1 1 d . . . . .
O1S O 0.72050(17) -0.10273(15) 0.74310(12) 0.0331(5) Uani 1 1 d . . . . .
C2S C 0.8215(2) -0.0806(2) 0.75517(16) 0.0249(6) Uani 1 1 d . . . . .
C3S C 0.8949(3) -0.1387(3) 0.8186(2) 0.0522(10) Uani 1 1 d . . . . .
H3S1 H 0.8450 -0.1863 0.8499 0.078 Uiso 1 1 d R U . . .
H3S2 H 0.9216 -0.0883 0.8512 0.078 Uiso 1 1 d R U . . .
H3S3 H 0.9663 -0.1793 0.7962 0.078 Uiso 1 1 d R U . . .
C4S C 0.8753(3) 0.0063(2) 0.7079(2) 0.0451(9) Uani 1 1 d . . . . .
H4S1 H 0.8456 0.0121 0.6555 0.068 Uiso 1 1 d R U . . .
H4S2 H 0.9642 -0.0083 0.7057 0.068 Uiso 1 1 d R U . . .
H4S3 H 0.8517 0.0723 0.7312 0.068 Uiso 1 1 d R U . . .
O1T O 0.1620(3) 0.7188(2) 0.79017(19) 0.0463(10) Uani 0.714(4) 1 d D U P A 1
C2T C 0.1816(3) 0.6310(3) 0.82131(17) 0.0289(10) Uani 0.714(4) 1 d D U P A 1
C3T C 0.3083(4) 0.5804(4) 0.8347(4) 0.054(2) Uani 0.714(4) 1 d D U P A 1
H3T1 H 0.3320 0.5297 0.7965 0.081 Uiso 0.714(4) 1 d R U P A 1
H3T2 H 0.3112 0.5441 0.8867 0.081 Uiso 0.714(4) 1 d R U P A 1
H3T3 H 0.3646 0.6344 0.8297 0.081 Uiso 0.714(4) 1 d R U P A 1
C4T C 0.0802(4) 0.5664(4) 0.8489(3) 0.0323(11) Uani 0.714(4) 1 d D U P A 1
H4T1 H 0.0023 0.6042 0.8332 0.048 Uiso 0.714(4) 1 d R U P A 1
H4T2 H 0.0793 0.5539 0.9053 0.048 Uiso 0.714(4) 1 d R U P A 1
H4T3 H 0.0927 0.4991 0.8261 0.048 Uiso 0.714(4) 1 d R U P A 1
O1T' O 0.3021(6) 0.5667(7) 0.7422(4) 0.056(3) Uani 0.286(4) 1 d D U P A 2
C2T' C 0.2610(6) 0.5812(5) 0.8065(4) 0.036(3) Uani 0.286(4) 1 d D U P A 2
C3T' C 0.3378(9) 0.6115(9) 0.8674(5) 0.035(3) Uani 0.286(4) 1 d D U P A 2
H3T4 H 0.3398 0.5580 0.9114 0.052 Uiso 0.286(4) 1 d R U P A 2
H3T5 H 0.3032 0.6793 0.8846 0.052 Uiso 0.286(4) 1 d R U P A 2
H3T6 H 0.4207 0.6171 0.8459 0.052 Uiso 0.286(4) 1 d R U P A 2
C4T' C 0.1303(7) 0.5700(12) 0.8302(6) 0.040(3) Uani 0.286(4) 1 d D U P A 2
H4T4 H 0.0863 0.6395 0.8359 0.060 Uiso 0.286(4) 1 d R U P A 2
H4T5 H 0.1262 0.5268 0.8795 0.060 Uiso 0.286(4) 1 d R U P A 2
H4T6 H 0.0931 0.5363 0.7907 0.060 Uiso 0.286(4) 1 d R U P A 2
O1U O 1.11922(17) 0.14431(16) 0.68590(11) 0.0253(4) Uani 1 1 d D . . . .
H1U1 H 1.063(2) 0.182(2) 0.7029(16) 0.030 Uiso 1 1 d D U . . .
H1U2 H 1.120(3) 0.154(2) 0.6397(11) 0.030 Uiso 1 1 d D U . . .


_geom_special_details            
; 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8194(16) . ?
Fe1 O1A 1.9675(17) . ?
Fe1 O28A 1.9998(16) . ?
Fe1 N9A 2.227(2) . ?
Fe1 N20A 2.253(2) . ?
Fe1 N18A 2.274(2) . ?
Fe2 O1 1.8156(16) . ?
Fe2 O28B 1.9778(17) . ?
Fe2 O1B 1.9966(16) . ?
Fe2 N9B 2.186(2) . ?
Fe2 N18B 2.230(2) . ?
Fe2 N20B 2.238(2) . ?
O1A C2A 1.336(3) . ?
C2A C3A 1.401(3) . ?
C2A C7A 1.414(3) . ?
C3A C4A 1.385(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.389(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.397(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.495(3) . ?
C8A N9A 1.489(3) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
N9A C10A 1.487(3) . ?
N9A H9A 0.92(3) . ?
C10A C11A 1.550(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C13A 1.532(3) . ?
C11A C12A 1.543(3) . ?
C11A C19A 1.546(3) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A N18A 1.356(3) . ?
C13A C14A 1.399(3) . ?
C14A C15A 1.386(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.384(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.383(3) . ?
C16A H16A 0.9500 . ?
C17A N18A 1.343(3) . ?
C17A H17A 0.9500 . ?
C19A N20A 1.480(3) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
N20A C21A 1.485(3) . ?
N20A H20A 0.85(3) . ?
C21A C22A 1.508(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.396(4) . ?
C22A C27A 1.409(4) . ?
C23A C24A 1.384(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.384(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.393(4) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.412(3) . ?
C26A H26A 0.9500 . ?
C27A O28A 1.332(3) . ?
O1B C2B 1.336(3) . ?
C2B C3B 1.405(3) . ?
C2B C7B 1.411(3) . ?
C3B C4B 1.387(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.393(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.399(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.396(3) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.509(3) . ?
C8B N9B 1.493(3) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
N9B C10B 1.486(3) . ?
N9B H9B 0.85(3) . ?
C10B C11B 1.546(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C13B 1.528(3) . ?
C11B C12B 1.539(3) . ?
C11B C19B 1.555(3) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B N18B 1.357(3) . ?
C13B C14B 1.395(3) . ?
C14B C15B 1.379(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.380(4) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.389(3) . ?
C16B H16B 0.9500 . ?
C17B N18B 1.343(3) . ?
C17B H17B 0.9500 . ?
C19B N20B 1.478(3) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
N20B C21B 1.492(3) . ?
N20B H20B 0.86(3) . ?
C21B C22B 1.504(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.394(3) . ?
C22B C27B 1.415(3) . ?
C23B C24B 1.387(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.397(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.387(4) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.406(3) . ?
C26B H26B 0.9500 . ?
C27B O28B 1.342(3) . ?
O1S C2S 1.218(3) . ?
C2S C4S 1.486(4) . ?
C2S C3S 1.500(4) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O1T C2T 1.209(5) . ?
C2T C3T 1.500(4) . ?
C2T C4T 1.503(4) . ?
C3T H3T1 0.9800 . ?
C3T H3T2 0.9800 . ?
C3T H3T3 0.9800 . ?
C4T H4T1 0.9800 . ?
C4T H4T2 0.9800 . ?
C4T H4T3 0.9800 . ?
O1T' C2T' 1.208(6) . ?
C2T' C3T' 1.503(5) . ?
C2T' C4T' 1.503(5) . ?
C3T' H3T4 0.9800 . ?
C3T' H3T5 0.9800 . ?
C3T' H3T6 0.9800 . ?
C4T' H4T4 0.9800 . ?
C4T' H4T5 0.9800 . ?
C4T' H4T6 0.9800 . ?
O1U H1U1 0.805(19) . ?
O1U H1U2 0.802(19) . ?

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 Fe1 O1A 105.55(7) . . ?
O1 Fe1 O28A 101.84(7) . . ?
O1A Fe1 O28A 87.47(7) . . ?
O1 Fe1 N9A 92.03(7) . . ?
O1A Fe1 N9A 89.37(7) . . ?
O28A Fe1 N9A 166.12(7) . . ?
O1 Fe1 N20A 89.91(8) . . ?
O1A Fe1 N20A 164.41(7) . . ?
O28A Fe1 N20A 87.38(7) . . ?
N9A Fe1 N20A 92.12(7) . . ?
O1 Fe1 N18A 162.03(7) . . ?
O1A Fe1 N18A 88.79(7) . . ?
O28A Fe1 N18A 89.35(7) . . ?
N9A Fe1 N18A 77.07(7) . . ?
N20A Fe1 N18A 76.45(7) . . ?
O1 Fe2 O28B 95.41(7) . . ?
O1 Fe2 O1B 96.18(7) . . ?
O28B Fe2 O1B 102.23(7) . . ?
O1 Fe2 N9B 95.62(8) . . ?
O28B Fe2 N9B 162.80(7) . . ?
O1B Fe2 N9B 89.65(7) . . ?
O1 Fe2 N18B 95.24(7) . . ?
O28B Fe2 N18B 88.05(7) . . ?
O1B Fe2 N18B 163.82(7) . . ?
N9B Fe2 N18B 77.84(8) . . ?
O1 Fe2 N20B 177.77(8) . . ?
O28B Fe2 N20B 86.71(7) . . ?
O1B Fe2 N20B 84.03(7) . . ?
N9B Fe2 N20B 82.15(8) . . ?
N18B Fe2 N20B 84.12(7) . . ?
Fe2 O1 Fe1 143.71(10) . . ?
C2A O1A Fe1 123.43(14) . . ?
O1A C2A C3A 121.7(2) . . ?
O1A C2A C7A 120.4(2) . . ?
C3A C2A C7A 117.9(2) . . ?
C4A C3A C2A 121.7(2) . . ?
C4A C3A H3A 119.1 . . ?
C2A C3A H3A 119.1 . . ?
C3A C4A C5A 120.2(2) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
C6A C5A C4A 119.1(3) . . ?
C6A C5A H5A 120.5 . . ?
C4A C5A H5A 120.5 . . ?
C5A C6A C7A 121.5(2) . . ?
C5A C6A H6A 119.3 . . ?
C7A C6A H6A 119.3 . . ?
C6A C7A C2A 119.6(2) . . ?
C6A C7A C8A 121.1(2) . . ?
C2A C7A C8A 119.2(2) . . ?
N9A C8A C7A 114.26(19) . . ?
N9A C8A H8A1 108.7 . . ?
C7A C8A H8A1 108.7 . . ?
N9A C8A H8A2 108.7 . . ?
C7A C8A H8A2 108.7 . . ?
H8A1 C8A H8A2 107.6 . . ?
C10A N9A C8A 110.40(18) . . ?
C10A N9A Fe1 118.83(15) . . ?
C8A N9A Fe1 111.32(14) . . ?
C10A N9A H9A 106.0(16) . . ?
C8A N9A H9A 105.8(16) . . ?
Fe1 N9A H9A 103.3(16) . . ?
N9A C10A C11A 117.24(19) . . ?
N9A C10A H10A 108.0 . . ?
C11A C10A H10A 108.0 . . ?
N9A C10A H10B 108.0 . . ?
C11A C10A H10B 108.0 . . ?
H10A C10A H10B 107.2 . . ?
C13A C11A C12A 112.3(2) . . ?
C13A C11A C19A 110.27(19) . . ?
C12A C11A C19A 105.9(2) . . ?
C13A C11A C10A 112.1(2) . . ?
C12A C11A C10A 105.59(19) . . ?
C19A C11A C10A 110.4(2) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N18A C13A C14A 121.0(2) . . ?
N18A C13A C11A 116.1(2) . . ?
C14A C13A C11A 122.9(2) . . ?
C15A C14A C13A 119.7(2) . . ?
C15A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
C16A C15A C14A 118.8(2) . . ?
C16A C15A H15A 120.6 . . ?
C14A C15A H15A 120.6 . . ?
C17A C16A C15A 119.0(2) . . ?
C17A C16A H16A 120.5 . . ?
C15A C16A H16A 120.5 . . ?
N18A C17A C16A 122.9(2) . . ?
N18A C17A H17A 118.6 . . ?
C16A C17A H17A 118.6 . . ?
C17A N18A C13A 118.7(2) . . ?
C17A N18A Fe1 117.07(16) . . ?
C13A N18A Fe1 123.91(15) . . ?
N20A C19A C11A 116.61(19) . . ?
N20A C19A H19A 108.1 . . ?
C11A C19A H19A 108.1 . . ?
N20A C19A H19B 108.1 . . ?
C11A C19A H19B 108.1 . . ?
H19A C19A H19B 107.3 . . ?
C19A N20A C21A 111.0(2) . . ?
C19A N20A Fe1 117.48(15) . . ?
C21A N20A Fe1 112.51(15) . . ?
C19A N20A H20A 106.9(18) . . ?
C21A N20A H20A 108.7(18) . . ?
Fe1 N20A H20A 99.2(18) . . ?
N20A C21A C22A 112.8(2) . . ?
N20A C21A H21A 109.0 . . ?
C22A C21A H21A 109.0 . . ?
N20A C21A H21B 109.0 . . ?
C22A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
C23A C22A C27A 120.5(2) . . ?
C23A C22A C21A 120.5(2) . . ?
C27A C22A C21A 119.0(2) . . ?
C24A C23A C22A 121.6(3) . . ?
C24A C23A H23A 119.2 . . ?
C22A C23A H23A 119.2 . . ?
C23A C24A C25A 118.4(3) . . ?
C23A C24A H24A 120.8 . . ?
C25A C24A H24A 120.8 . . ?
C24A C25A C26A 121.4(3) . . ?
C24A C25A H25A 119.3 . . ?
C26A C25A H25A 119.3 . . ?
C25A C26A C27A 120.8(3) . . ?
C25A C26A H26A 119.6 . . ?
C27A C26A H26A 119.6 . . ?
O28A C27A C22A 121.6(2) . . ?
O28A C27A C26A 121.0(2) . . ?
C22A C27A C26A 117.4(2) . . ?
C27A O28A Fe1 124.70(14) . . ?
C2B O1B Fe2 124.70(14) . . ?
O1B C2B C3B 120.2(2) . . ?
O1B C2B C7B 121.4(2) . . ?
C3B C2B C7B 118.4(2) . . ?
C4B C3B C2B 121.1(2) . . ?
C4B C3B H3B 119.4 . . ?
C2B C3B H3B 119.4 . . ?
C3B C4B C5B 120.6(2) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C4B C5B C6B 118.8(2) . . ?
C4B C5B H5B 120.6 . . ?
C6B C5B H5B 120.6 . . ?
C7B C6B C5B 121.2(2) . . ?
C7B C6B H6B 119.4 . . ?
C5B C6B H6B 119.4 . . ?
C6B C7B C2B 119.8(2) . . ?
C6B C7B C8B 121.2(2) . . ?
C2B C7B C8B 119.0(2) . . ?
N9B C8B C7B 111.88(19) . . ?
N9B C8B H8B1 109.2 . . ?
C7B C8B H8B1 109.2 . . ?
N9B C8B H8B2 109.2 . . ?
C7B C8B H8B2 109.2 . . ?
H8B1 C8B H8B2 107.9 . . ?
C10B N9B C8B 111.59(19) . . ?
C10B N9B Fe2 118.66(15) . . ?
C8B N9B Fe2 111.21(15) . . ?
C10B N9B H9B 108.1(18) . . ?
C8B N9B H9B 107.9(18) . . ?
Fe2 N9B H9B 98.0(18) . . ?
N9B C10B C11B 114.8(2) . . ?
N9B C10B H10C 108.6 . . ?
C11B C10B H10C 108.6 . . ?
N9B C10B H10D 108.6 . . ?
C11B C10B H10D 108.6 . . ?
H10C C10B H10D 107.5 . . ?
C13B C11B C12B 112.1(2) . . ?
C13B C11B C10B 112.5(2) . . ?
C12B C11B C10B 106.8(2) . . ?
C13B C11B C19B 107.9(2) . . ?
C12B C11B C19B 106.17(19) . . ?
C10B C11B C19B 111.15(19) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N18B C13B C14B 120.9(2) . . ?
N18B C13B C11B 115.8(2) . . ?
C14B C13B C11B 123.3(2) . . ?
C15B C14B C13B 119.6(2) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C14B C15B C16B 119.6(2) . . ?
C14B C15B H15B 120.2 . . ?
C16B C15B H15B 120.2 . . ?
C15B C16B C17B 118.4(2) . . ?
C15B C16B H16B 120.8 . . ?
C17B C16B H16B 120.8 . . ?
N18B C17B C16B 122.7(2) . . ?
N18B C17B H17B 118.6 . . ?
C16B C17B H17B 118.6 . . ?
C17B N18B C13B 118.9(2) . . ?
C17B N18B Fe2 116.35(16) . . ?
C13B N18B Fe2 124.46(16) . . ?
N20B C19B C11B 112.82(19) . . ?
N20B C19B H19C 109.0 . . ?
C11B C19B H19C 109.0 . . ?
N20B C19B H19D 109.0 . . ?
C11B C19B H19D 109.0 . . ?
H19C C19B H19D 107.8 . . ?
C19B N20B C21B 112.86(18) . . ?
C19B N20B Fe2 118.40(14) . . ?
C21B N20B Fe2 111.33(15) . . ?
C19B N20B H20B 105.9(17) . . ?
C21B N20B H20B 105.2(17) . . ?
Fe2 N20B H20B 101.4(18) . . ?
N20B C21B C22B 112.46(19) . . ?
N20B C21B H21C 109.1 . . ?
C22B C21B H21C 109.1 . . ?
N20B C21B H21D 109.1 . . ?
C22B C21B H21D 109.1 . . ?
H21C C21B H21D 107.8 . . ?
C23B C22B C27B 119.2(2) . . ?
C23B C22B C21B 121.8(2) . . ?
C27B C22B C21B 118.9(2) . . ?
C24B C23B C22B 121.6(2) . . ?
C24B C23B H23B 119.2 . . ?
C22B C23B H23B 119.2 . . ?
C23B C24B C25B 119.1(2) . . ?
C23B C24B H24B 120.5 . . ?
C25B C24B H24B 120.5 . . ?
C26B C25B C24B 120.5(2) . . ?
C26B C25B H25B 119.7 . . ?
C24B C25B H25B 119.7 . . ?
C25B C26B C27B 120.6(2) . . ?
C25B C26B H26B 119.7 . . ?
C27B C26B H26B 119.7 . . ?
O28B C27B C26B 120.0(2) . . ?
O28B C27B C22B 121.0(2) . . ?
C26B C27B C22B 119.0(2) . . ?
C27B O28B Fe2 129.72(15) . . ?
O1S C2S C4S 120.8(3) . . ?
O1S C2S C3S 121.5(3) . . ?
C4S C2S C3S 117.7(3) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.4 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C2S C4S H4S1 109.5 . . ?
C2S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C2S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O1T C2T C3T 122.0(3) . . ?
O1T C2T C4T 121.8(3) . . ?
C3T C2T C4T 116.2(4) . . ?
C2T C3T H3T1 109.6 . . ?
C2T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C2T C3T H3T3 109.3 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C2T C4T H4T1 109.4 . . ?
C2T C4T H4T2 109.5 . . ?
H4T1 C4T H4T2 109.5 . . ?
C2T C4T H4T3 109.5 . . ?
H4T1 C4T H4T3 109.5 . . ?
H4T2 C4T H4T3 109.5 . . ?
O1T' C2T' C3T' 121.9(4) . . ?
O1T' C2T' C4T' 122.1(4) . . ?
C3T' C2T' C4T' 116.0(5) . . ?
C2T' C3T' H3T4 109.6 . . ?
C2T' C3T' H3T5 109.4 . . ?
H3T4 C3T' H3T5 109.5 . . ?
C2T' C3T' H3T6 109.3 . . ?
H3T4 C3T' H3T6 109.5 . . ?
H3T5 C3T' H3T6 109.5 . . ?
C2T' C4T' H4T4 109.6 . . ?
C2T' C4T' H4T5 109.4 . . ?
H4T4 C4T' H4T5 109.5 . . ?
C2T' C4T' H4T6 109.4 . . ?
H4T4 C4T' H4T6 109.5 . . ?
H4T5 C4T' H4T6 109.5 . . ?
H1U1 O1U H1U2 108(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
O28B Fe2 O1 Fe1 -52.70(17) . . . . ?
O1B Fe2 O1 Fe1 50.26(17) . . . . ?
N9B Fe2 O1 Fe1 140.52(16) . . . . ?
N18B Fe2 O1 Fe1 -141.23(16) . . . . ?
O1A Fe1 O1 Fe2 -132.33(15) . . . . ?
O28A Fe1 O1 Fe2 137.01(16) . . . . ?
N9A Fe1 O1 Fe2 -42.42(17) . . . . ?
N20A Fe1 O1 Fe2 49.71(16) . . . . ?
N18A Fe1 O1 Fe2 9.5(4) . . . . ?
Fe1 O1A C2A C3A -132.9(2) . . . . ?
Fe1 O1A C2A C7A 49.6(3) . . . . ?
O1A C2A C3A C4A -179.4(2) . . . . ?
C7A C2A C3A C4A -1.8(4) . . . . ?
C2A C3A C4A C5A 0.2(4) . . . . ?
C3A C4A C5A C6A 0.6(4) . . . . ?
C4A C5A C6A C7A 0.2(4) . . . . ?
C5A C6A C7A C2A -1.9(4) . . . . ?
C5A C6A C7A C8A 173.9(2) . . . . ?
O1A C2A C7A C6A -179.8(2) . . . . ?
C3A C2A C7A C6A 2.7(3) . . . . ?
O1A C2A C7A C8A 4.4(3) . . . . ?
C3A C2A C7A C8A -173.2(2) . . . . ?
C6A C7A C8A N9A 122.8(2) . . . . ?
C2A C7A C8A N9A -61.4(3) . . . . ?
C7A C8A N9A C10A -170.5(2) . . . . ?
C7A C8A N9A Fe1 55.3(2) . . . . ?
C8A N9A C10A C11A -116.0(2) . . . . ?
Fe1 N9A C10A C11A 14.4(3) . . . . ?
N9A C10A C11A C13A 52.9(3) . . . . ?
N9A C10A C11A C12A 175.4(2) . . . . ?
N9A C10A C11A C19A -70.5(3) . . . . ?
C12A C11A C13A N18A -175.6(2) . . . . ?
C19A C11A C13A N18A 66.5(3) . . . . ?
C10A C11A C13A N18A -56.9(3) . . . . ?
C12A C11A C13A C14A 5.0(3) . . . . ?
C19A C11A C13A C14A -112.8(3) . . . . ?
C10A C11A C13A C14A 123.7(2) . . . . ?
N18A C13A C14A C15A 1.8(4) . . . . ?
C11A C13A C14A C15A -178.9(2) . . . . ?
C13A C14A C15A C16A -0.7(4) . . . . ?
C14A C15A C16A C17A -0.7(4) . . . . ?
C15A C16A C17A N18A 1.1(4) . . . . ?
C16A C17A N18A C13A 0.0(4) . . . . ?
C16A C17A N18A Fe1 -173.93(19) . . . . ?
C14A C13A N18A C17A -1.4(3) . . . . ?
C11A C13A N18A C17A 179.2(2) . . . . ?
C14A C13A N18A Fe1 172.02(17) . . . . ?
C11A C13A N18A Fe1 -7.4(3) . . . . ?
C13A C11A C19A N20A -47.5(3) . . . . ?
C12A C11A C19A N20A -169.3(2) . . . . ?
C10A C11A C19A N20A 76.9(3) . . . . ?
C11A C19A N20A C21A 107.0(2) . . . . ?
C11A C19A N20A Fe1 -24.4(3) . . . . ?
C19A N20A C21A C22A 166.9(2) . . . . ?
Fe1 N20A C21A C22A -59.2(2) . . . . ?
N20A C21A C22A C23A -123.6(3) . . . . ?
N20A C21A C22A C27A 59.2(3) . . . . ?
C27A C22A C23A C24A 1.5(4) . . . . ?
C21A C22A C23A C24A -175.7(2) . . . . ?
C22A C23A C24A C25A -0.4(4) . . . . ?
C23A C24A C25A C26A -1.9(4) . . . . ?
C24A C25A C26A C27A 3.1(4) . . . . ?
C23A C22A C27A O28A -178.1(2) . . . . ?
C21A C22A C27A O28A -0.9(4) . . . . ?
C23A C22A C27A C26A -0.4(4) . . . . ?
C21A C22A C27A C26A 176.9(2) . . . . ?
C25A C26A C27A O28A 175.9(2) . . . . ?
C25A C26A C27A C22A -1.9(4) . . . . ?
C22A C27A O28A Fe1 -50.0(3) . . . . ?
C26A C27A O28A Fe1 132.4(2) . . . . ?
Fe2 O1B C2B C3B 134.23(19) . . . . ?
Fe2 O1B C2B C7B -44.0(3) . . . . ?
O1B C2B C3B C4B -177.6(2) . . . . ?
C7B C2B C3B C4B 0.7(3) . . . . ?
C2B C3B C4B C5B 0.6(4) . . . . ?
C3B C4B C5B C6B -0.7(4) . . . . ?
C4B C5B C6B C7B -0.5(4) . . . . ?
C5B C6B C7B C2B 1.9(4) . . . . ?
C5B C6B C7B C8B -178.0(2) . . . . ?
O1B C2B C7B C6B 176.4(2) . . . . ?
C3B C2B C7B C6B -2.0(3) . . . . ?
O1B C2B C7B C8B -3.8(3) . . . . ?
C3B C2B C7B C8B 177.9(2) . . . . ?
C6B C7B C8B N9B -118.3(2) . . . . ?
C2B C7B C8B N9B 61.8(3) . . . . ?
C7B C8B N9B C10B 72.2(3) . . . . ?
C7B C8B N9B Fe2 -62.7(2) . . . . ?
C8B N9B C10B C11B -160.47(19) . . . . ?
Fe2 N9B C10B C11B -29.2(3) . . . . ?
N9B C10B C11B C13B -42.6(3) . . . . ?
N9B C10B C11B C12B -166.1(2) . . . . ?
N9B C10B C11B C19B 78.5(2) . . . . ?
C12B C11B C13B N18B -174.0(2) . . . . ?
C10B C11B C13B N18B 65.5(3) . . . . ?
C19B C11B C13B N18B -57.4(3) . . . . ?
C12B C11B C13B C14B 3.4(3) . . . . ?
C10B C11B C13B C14B -117.0(3) . . . . ?
C19B C11B C13B C14B 120.0(2) . . . . ?
N18B C13B C14B C15B 1.1(4) . . . . ?
C11B C13B C14B C15B -176.2(2) . . . . ?
C13B C14B C15B C16B -0.2(4) . . . . ?
C14B C15B C16B C17B -0.5(4) . . . . ?
C15B C16B C17B N18B 0.4(4) . . . . ?
C16B C17B N18B C13B 0.5(4) . . . . ?
C16B C17B N18B Fe2 -173.16(19) . . . . ?
C14B C13B N18B C17B -1.2(3) . . . . ?
C11B C13B N18B C17B 176.3(2) . . . . ?
C14B C13B N18B Fe2 171.82(18) . . . . ?
C11B C13B N18B Fe2 -10.6(3) . . . . ?
C13B C11B C19B N20B 83.1(2) . . . . ?
C12B C11B C19B N20B -156.5(2) . . . . ?
C10B C11B C19B N20B -40.7(3) . . . . ?
C11B C19B N20B C21B -165.6(2) . . . . ?
C11B C19B N20B Fe2 -33.0(3) . . . . ?
C19B N20B C21B C22B 70.4(3) . . . . ?
Fe2 N20B C21B C22B -65.6(2) . . . . ?
N20B C21B C22B C23B -126.1(2) . . . . ?
N20B C21B C22B C27B 57.1(3) . . . . ?
C27B C22B C23B C24B 0.3(4) . . . . ?
C21B C22B C23B C24B -176.5(2) . . . . ?
C22B C23B C24B C25B -0.9(4) . . . . ?
C23B C24B C25B C26B 0.2(4) . . . . ?
C24B C25B C26B C27B 1.0(4) . . . . ?
C25B C26B C27B O28B 176.4(2) . . . . ?
C25B C26B C27B C22B -1.6(4) . . . . ?
C23B C22B C27B O28B -177.0(2) . . . . ?
C21B C22B C27B O28B -0.2(3) . . . . ?
C23B C22B C27B C26B 1.0(3) . . . . ?
C21B C22B C27B C26B 177.8(2) . . . . ?
C26B C27B O28B Fe2 139.51(19) . . . . ?
C22B C27B O28B Fe2 -42.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9A H9A O1B 0.92(3) 1.96(3) 2.844(3) 162(2) .
N20A H20A O28B 0.85(3) 2.02(3) 2.813(3) 156(2) .
C21A H21B N18A 0.99 2.67 3.200(3) 114.0 .
N9B H9B O1S 0.85(3) 2.28(3) 3.049(3) 150(2) .
C19B H19C O1U 0.99 2.50 3.161(3) 123.6 1_455
N20B H20B O1U 0.86(3) 2.37(3) 3.011(3) 132(2) 1_455
C3S H3S3 O1T 0.98 2.41 3.338(4) 158.6 1_645
C4S H4S3 O1 0.98 2.56 3.363(4) 139.5 .
O1U H1U1 O28A 0.805(19) 2.032(19) 2.831(2) 172(3) .

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-3

_iucr_refine_instruction_details 
; 
TITL 11066 in P-1 
CELL 0.71073  11.074   12.872   17.425   84.588  86.831  83.527 
ZERR    2.00   0.002    0.002    0.003    0.004   0.004   0.005 
LATT  1 
SFAC C   H   N  O  Fe 
UNIT 104 128 12 16 4 
SIZE 0.10 0.38 0.41 
TEMP -173 
omit   0   0   1 
omit  -1  -1   1 
size 0.41 0.38 0.10 
acta 
conf 
wpdb -1 
eqiv $1 x-1, y, z 
HTAB N9A O1B 
HTAB N20A O28B 
HTAB C21A N18A 
HTAB N9B O1S 
HTAB C19B O1U_$1 
HTAB N20B O1U_$1 
EQIV $2 x+1, y-1, z 
HTAB C3S O1T_$2 
HTAB C4S O1 
HTAB O1U O28A 
htab 
  
sadi 0.004 o1t c2t o1t' c2t' 
sadi 0.004 c2t c3t c2t c4t c2t' c3t' c2t' c4t' 
sadi 0.006 c3t c4t c3t' c4t' 
sadi 0.006 o1t c3t o1t c4t o1t' c3t' o1t' c4t' 
flat 0.008 o1t c2t c3t c4t 
flat 0.008 o1t' c2t' c3t' c4t' 
delu 0.008 o1t > c4t 
delu 0.008 o1t' > c4t' 
sadi 0.008 o1u h1u1 o1u h1u2 
  
L.S. 4 
BOND $h 
FMAP 2 
PLAN 20 
WGHT    0.056000    0.140000 
FVAR       0.44706   0.71429 
FE1   5    0.792274    0.323345    0.692727    11.00000    0.00978    0.01481 = 
         0.01855   -0.00304    0.00017   -0.00043 
FE2   5    0.526851    0.212626    0.746280    11.00000    0.01077    0.01395 = 
         0.01724   -0.00238    0.00001   -0.00162 
O1    4    0.685942    0.227612    0.722229    11.00000    0.01264    0.01615 = 
         0.01993   -0.00189   -0.00046   -0.00213 
O1A   4    0.891976    0.266440    0.606190    11.00000    0.01239    0.02094 = 
         0.02045   -0.00442    0.00074    0.00010 
C2A   1    0.845043    0.234846    0.544471    11.00000    0.01581    0.01794 = 
         0.01897   -0.00428    0.00338   -0.00482 
C3A   1    0.887360    0.138770    0.515651    11.00000    0.01846    0.02119 = 
         0.02875   -0.00517    0.00147   -0.00172 
AFIX  43 
H3A   2    0.950487    0.094702    0.540964    11.00000   -1.20000 
AFIX   0 
C4A   1    0.839603    0.106295    0.451208    11.00000    0.02740    0.01737 = 
         0.03504   -0.00941    0.00428   -0.00511 
AFIX  43 
H4A   2    0.869938    0.040619    0.433035    11.00000   -1.20000 
AFIX   0 
C5A   1    0.747470    0.169515    0.413092    11.00000    0.02711    0.03056 = 
         0.02901   -0.00967   -0.00324   -0.00796 
AFIX  43 
H5A   2    0.713874    0.147247    0.369196    11.00000   -1.20000 
AFIX   0 
C6A   1    0.705212    0.265651    0.440046    11.00000    0.02016    0.02802 = 
         0.02512   -0.00348   -0.00296   -0.00524 
AFIX  43 
H6A   2    0.641994    0.308933    0.414226    11.00000   -1.20000 
AFIX   0 
C7A   1    0.753529    0.300214    0.504282    11.00000    0.01578    0.01787 = 
         0.01870   -0.00044    0.00297   -0.00438 
C8A   1    0.716296    0.408116    0.528209    11.00000    0.01789    0.01814 = 
         0.01761   -0.00110   -0.00201   -0.00182 
AFIX  23 
H8A1  2    0.788113    0.448032    0.522676    11.00000   -1.20000 
H8A2  2    0.655052    0.444188    0.492677    11.00000   -1.20000 
AFIX   0 
N9A   3    0.664589    0.410558    0.608813    11.00000    0.01443    0.01506 = 
         0.01964   -0.00265   -0.00016   -0.00348 
H9A   2    0.600741    0.370760    0.611885    11.00000   -1.20000 
C10A  1    0.611356    0.518675    0.623150    11.00000    0.01493    0.02000 = 
         0.02412   -0.00317   -0.00151    0.00169 
AFIX  23 
H10A  2    0.524478    0.516068    0.639121    11.00000   -1.20000 
H10B  2    0.614478    0.563019    0.573620    11.00000   -1.20000 
AFIX   0 
C11A  1    0.670998    0.574026    0.684235    11.00000    0.01328    0.01491 = 
         0.02508   -0.00477    0.00081   -0.00115 
C12A  1    0.604622    0.686218    0.681742    11.00000    0.01844    0.01721 = 
         0.02987   -0.00436   -0.00071   -0.00142 
AFIX   3 
H12A  2    0.637405    0.725000    0.720179    11.00000   -1.50000 
H12B  2    0.517465    0.682719    0.693228    11.00000   -1.50000 
H12C  2    0.616833    0.722203    0.630243    11.00000   -1.50000 
AFIX   0 
C13A  1    0.808509    0.573581    0.668470    11.00000    0.01579    0.01898 = 
         0.01575   -0.00226   -0.00006   -0.00266 
C14A  1    0.866599    0.665332    0.659484    11.00000    0.01955    0.01667 = 
         0.02479   -0.00308   -0.00140   -0.00208 
AFIX  43 
H14A  2    0.820854    0.731662    0.663992    11.00000   -1.20000 
AFIX   0 
C15A  1    0.991219    0.658957    0.643973    11.00000    0.02108    0.02253 = 
         0.02699   -0.00204    0.00110   -0.00796 
AFIX  43 
H15A  2    1.031757    0.720631    0.637192    11.00000   -1.20000 
AFIX   0 
C16A  1    1.055490    0.561080    0.638549    11.00000    0.01472    0.02872 = 
         0.02691   -0.00291    0.00075   -0.00313 
AFIX  43 
H16A  2    1.140811    0.554527    0.627381    11.00000   -1.20000 
AFIX   0 
C17A  1    0.993595    0.472948    0.649638    11.00000    0.01463    0.01919 = 
         0.02437   -0.00651    0.00231   -0.00075 
AFIX  43 
H17A  2    1.038468    0.405924    0.646763    11.00000   -1.20000 
AFIX   0 
N18A  3    0.872843    0.478002    0.664289    11.00000    0.01186    0.01816 = 
         0.02100   -0.00370    0.00118   -0.00050 
C19A  1    0.643759    0.522387    0.766193    11.00000    0.01665    0.01895 = 
         0.02543   -0.00337    0.00389    0.00224 
AFIX  23 
H19A  2    0.657714    0.572294    0.803844    11.00000   -1.20000 
H19B  2    0.556372    0.511896    0.770975    11.00000   -1.20000 
AFIX   0 
N20A  3    0.715004    0.420733    0.788394    11.00000    0.01422    0.01523 = 
         0.02124   -0.00340    0.00074   -0.00143 
H20A  2    0.665197    0.380296    0.809683    11.00000   -1.20000 
C21A  1    0.807116    0.433257    0.844659    11.00000    0.01869    0.02410 = 
         0.02589   -0.00983   -0.00360   -0.00101 
AFIX  23 
H21A  2    0.768513    0.477006    0.884958    11.00000   -1.20000 
H21B  2    0.872825    0.470686    0.817755    11.00000   -1.20000 
AFIX   0 
C22A  1    0.861864    0.329858    0.882623    11.00000    0.01316    0.03181 = 
         0.02473   -0.00384   -0.00467   -0.00444 
C23A  1    0.856817    0.310476    0.962881    11.00000    0.02116    0.04522 = 
         0.02701   -0.00826   -0.00409   -0.00309 
AFIX  43 
H23A  2    0.813555    0.361251    0.993208    11.00000   -1.20000 
AFIX   0 
C24A  1    0.913295    0.219118    0.999301    11.00000    0.02517    0.05022 = 
         0.02516    0.00663   -0.00483   -0.00859 
AFIX  43 
H24A  2    0.909623    0.207004    1.053969    11.00000   -1.20000 
AFIX   0 
C25A  1    0.975290    0.145791    0.954115    11.00000    0.02223    0.03640 = 
         0.03856    0.01228   -0.01047   -0.00701 
AFIX  43 
H25A  2    1.016632    0.083665    0.978346    11.00000   -1.20000 
AFIX   0 
C26A  1    0.978306    0.161212    0.873881    11.00000    0.01550    0.02583 = 
         0.03232    0.00243   -0.00373   -0.00332 
AFIX  43 
H26A  2    1.018119    0.108065    0.844246    11.00000   -1.20000 
AFIX   0 
C27A  1    0.922904    0.254882    0.836068    11.00000    0.01018    0.02322 = 
         0.02400    0.00054   -0.00412   -0.00466 
O28A  4    0.931886    0.272753    0.759549    11.00000    0.01235    0.02081 = 
         0.02245   -0.00368   -0.00272    0.00020 
O1B   4    0.461724    0.297452    0.652726    11.00000    0.01485    0.01754 = 
         0.01863   -0.00302   -0.00227   -0.00328 
C2B   1    0.388564    0.264027    0.604036    11.00000    0.01335    0.02185 = 
         0.01572   -0.00069    0.00173   -0.00537 
C3B   1    0.285200    0.329023    0.578821    11.00000    0.01949    0.01567 = 
         0.02015   -0.00045    0.00184   -0.00065 
AFIX  43 
H3B   2    0.269576    0.397835    0.595111    11.00000   -1.20000 
AFIX   0 
C4B   1    0.205545    0.294469    0.530546    11.00000    0.01566    0.02914 = 
         0.01936    0.00245   -0.00268    0.00052 
AFIX  43 
H4B   2    0.136647    0.340022    0.513808    11.00000   -1.20000 
AFIX   0 
C5B   1    0.225661    0.193606    0.506397    11.00000    0.01843    0.02961 = 
         0.02101   -0.00335   -0.00171   -0.00593 
AFIX  43 
H5B   2    0.170573    0.169688    0.473832    11.00000   -1.20000 
AFIX   0 
C6B   1    0.328380    0.128138    0.530923    11.00000    0.02045    0.02266 = 
         0.01864   -0.00612    0.00216   -0.00319 
AFIX  43 
H6B   2    0.342478    0.059023    0.515064    11.00000   -1.20000 
AFIX   0 
C7B   1    0.410573    0.162585    0.578309    11.00000    0.01584    0.01939 = 
         0.01622   -0.00315    0.00151   -0.00140 
C8B   1    0.523496    0.093259    0.602709    11.00000    0.01545    0.01990 = 
         0.02061   -0.00739    0.00239    0.00152 
AFIX  23 
H8B1  2    0.528046    0.026669    0.578000    11.00000   -1.20000 
H8B2  2    0.596158    0.128542    0.584665    11.00000   -1.20000 
AFIX   0 
N9B   3    0.524384    0.069609    0.688222    11.00000    0.01282    0.02004 = 
         0.01861   -0.00297    0.00059   -0.00068 
H9B   2    0.595192    0.040730    0.699482    11.00000   -1.20000 
C10B  1    0.434828   -0.004616    0.716423    11.00000    0.01955    0.01320 = 
         0.02479   -0.00408   -0.00181   -0.00232 
AFIX  23 
H10C  2    0.469363   -0.076397    0.705675    11.00000   -1.20000 
H10D  2    0.360539    0.013216    0.686686    11.00000   -1.20000 
AFIX   0 
C11B  1    0.398238   -0.005064    0.803361    11.00000    0.01404    0.01565 = 
         0.02426   -0.00128   -0.00078   -0.00327 
C12B  1    0.332608   -0.103605    0.825313    11.00000    0.02714    0.01710 = 
         0.03335    0.00044   -0.00115   -0.00650 
AFIX   3 
H12D  2    0.389622   -0.166467    0.818809    11.00000   -1.50000 
H12E  2    0.264189   -0.103002    0.791868    11.00000   -1.50000 
H12F  2    0.302248   -0.104100    0.879237    11.00000   -1.50000 
AFIX   0 
C13B  1    0.507095   -0.001764    0.852931    11.00000    0.01520    0.01695 = 
         0.02143   -0.00204    0.00130   -0.00006 
C14B  1    0.545559   -0.082264    0.908371    11.00000    0.02725    0.01674 = 
         0.02621   -0.00037    0.00055   -0.00058 
AFIX  43 
H14B  2    0.506737   -0.144868    0.914797    11.00000   -1.20000 
AFIX   0 
C15B  1    0.640330   -0.070376    0.953800    11.00000    0.02827    0.02736 = 
         0.02067    0.00396   -0.00145    0.00617 
AFIX  43 
H15B  2    0.667009   -0.124654    0.991839    11.00000   -1.20000 
AFIX   0 
C16B  1    0.696173    0.020850    0.943665    11.00000    0.02230    0.03150 = 
         0.02169   -0.00084   -0.00511    0.00099 
AFIX  43 
H16B  2    0.761132    0.030719    0.974694    11.00000   -1.20000 
AFIX   0 
C17B  1    0.655051    0.097850    0.886988    11.00000    0.01462    0.02464 = 
         0.02373   -0.00351    0.00142   -0.00216 
AFIX  43 
H17B  2    0.693606    0.160560    0.879578    11.00000   -1.20000 
AFIX   0 
N18B  3    0.563028    0.087361    0.842203    11.00000    0.01364    0.01981 = 
         0.02122   -0.00211   -0.00003   -0.00063 
C19B  1    0.304118    0.090310    0.819482    11.00000    0.01344    0.01751 = 
         0.02070   -0.00134   -0.00068   -0.00319 
AFIX  23 
H19C  2    0.222212    0.074410    0.807389    11.00000   -1.20000 
H19D  2    0.302494    0.101065    0.875058    11.00000   -1.20000 
AFIX   0 
N20B  3    0.331730    0.188190    0.773855    11.00000    0.01627    0.01440 = 
         0.01584   -0.00389    0.00040   -0.00014 
H20B  2    0.306167    0.184615    0.728854    11.00000   -1.20000 
C21B  1    0.261857    0.283791    0.802735    11.00000    0.01184    0.01633 = 
         0.02520   -0.00483    0.00107    0.00012 
AFIX  23 
H21C  2    0.174485    0.273353    0.808299    11.00000   -1.20000 
H21D  2    0.270797    0.344458    0.764276    11.00000   -1.20000 
AFIX   0 
C22B  1    0.303891    0.308152    0.879040    11.00000    0.01548    0.01368 = 
         0.02251   -0.00395    0.00025   -0.00172 
C23B  1    0.223398    0.321252    0.942641    11.00000    0.01471    0.01815 = 
         0.02912   -0.00352    0.00486   -0.00249 
AFIX  43 
H23B  2    0.140519    0.310741    0.938615    11.00000   -1.20000 
AFIX   0 
C24B  1    0.261313    0.349258    1.011673    11.00000    0.02839    0.02605 = 
         0.02196   -0.00480    0.01046   -0.00559 
AFIX  43 
H24B  2    0.204904    0.358822    1.054173    11.00000   -1.20000 
AFIX   0 
C25B  1    0.383609    0.363202    1.017824    11.00000    0.03001    0.02717 = 
         0.02143   -0.00624   -0.00247   -0.00530 
AFIX  43 
H25B  2    0.410550    0.382114    1.064908    11.00000   -1.20000 
AFIX   0 
C26B  1    0.465990    0.349652    0.955731    11.00000    0.02093    0.02209 = 
         0.02267   -0.00558   -0.00205   -0.00272 
AFIX  43 
H26B  2    0.549156    0.358224    0.960909    11.00000   -1.20000 
AFIX   0 
C27B  1    0.427442    0.323332    0.885181    11.00000    0.01732    0.01407 = 
         0.01944   -0.00182    0.00148   -0.00118 
O28B  4    0.506634    0.316033    0.824318    11.00000    0.01358    0.01984 = 
         0.01844   -0.00525    0.00232   -0.00302 
O1S   4    0.720497   -0.102727    0.743096    11.00000    0.02170    0.02320 = 
         0.05616   -0.01246   -0.00202   -0.00292 
C2S   1    0.821452   -0.080627    0.755173    11.00000    0.02437    0.01734 = 
         0.03281   -0.00868    0.00107    0.00332 
C3S   1    0.894946   -0.138654    0.818624    11.00000    0.04272    0.05832 = 
         0.04966    0.00712   -0.00791    0.01331 
AFIX   3 
H3S1  2    0.844960   -0.186301    0.849942    11.00000   -1.50000 
H3S2  2    0.921616   -0.088299    0.851188    11.00000   -1.50000 
H3S3  2    0.966253   -0.179256    0.796223    11.00000   -1.50000 
AFIX   0 
C4S   1    0.875303    0.006265    0.707856    11.00000    0.03285    0.03764 = 
         0.06201    0.00791    0.00306   -0.00474 
AFIX   3 
H4S1  2    0.845635    0.012088    0.655505    11.00000   -1.50000 
H4S2  2    0.964160   -0.008279    0.705652    11.00000   -1.50000 
H4S3  2    0.851661    0.072298    0.731241    11.00000   -1.50000 
AFIX   0 
PART   1 
O1T   4    0.161954    0.718844    0.790175    21.00000    0.03494    0.02722 = 
         0.07687    0.00342   -0.00992   -0.00677 
C2T   1    0.181590    0.631050    0.821309    21.00000    0.02041    0.02515 = 
         0.04305   -0.00879   -0.00088   -0.00600 
C3T   1    0.308325    0.580393    0.834710    21.00000    0.01768    0.02820 = 
         0.11582   -0.00381    0.00257   -0.00484 
AFIX   3 
H3T1  2    0.331967    0.529729    0.796533    21.00000   -1.50000 
H3T2  2    0.311247    0.544086    0.886707    21.00000   -1.50000 
H3T3  2    0.364605    0.634444    0.829691    21.00000   -1.50000 
AFIX   0 
C4T   1    0.080159    0.566427    0.848884    21.00000    0.02076    0.03586 = 
         0.04159   -0.00214   -0.00240   -0.00937 
AFIX   3 
H4T1  2    0.002303    0.604192    0.833247    21.00000   -1.50000 
H4T2  2    0.079291    0.553890    0.905256    21.00000   -1.50000 
H4T3  2    0.092717    0.499091    0.826064    21.00000   -1.50000 
AFIX   0 
PART   2 
O1T'  4    0.302084    0.566655    0.742211   -21.00000    0.03420    0.09699 = 
         0.03486    0.00008   -0.00257   -0.00722 
C2T'  1    0.261015    0.581163    0.806455   -21.00000    0.02442    0.03869 = 
         0.04369    0.00695   -0.00748   -0.00401 
C3T'  1    0.337805    0.611506    0.867428   -21.00000    0.03079    0.01856 = 
         0.05623   -0.00865   -0.00280   -0.00466 
AFIX   3 
H3T4  2    0.339781    0.558016    0.911393   -21.00000   -1.50000 
H3T5  2    0.303162    0.679329    0.884635   -21.00000   -1.50000 
H3T6  2    0.420699    0.617112    0.845893   -21.00000   -1.50000 
AFIX   0 
C4T'  1    0.130272    0.569973    0.830215   -21.00000    0.01999    0.04535 = 
         0.05053    0.00559   -0.00076    0.00212 
AFIX   3 
H4T4  2    0.086336    0.639476    0.835942   -21.00000   -1.50000 
H4T5  2    0.126189    0.526755    0.879503   -21.00000   -1.50000 
H4T6  2    0.093052    0.536259    0.790698   -21.00000   -1.50000 
AFIX   0 
PART   0 
O1U   4    1.119223    0.144313    0.685896    11.00000    0.01861    0.03055 = 
         0.02522   -0.00220   -0.00089    0.00314 
H1U1  2    1.062962    0.181823    0.702873    11.00000   -1.20000 
H1U2  2    1.119973    0.154210    0.639729    11.00000   -1.20000 
  
HKLF 4 
  
REM  11066 in P-1 
REM R1 =  0.0503 for    8756 Fo > 4sig(Fo)  and  0.0787 for all   12131 data 
REM    668 parameters refined using     29 restraints 
  
END 
  
WGHT      0.0501      0.1317 
  
REM Instructions for potential hydrogen bonds 
HTAB N9A O1B 
HTAB N20A O28B 
HTAB C21A N18A 
HTAB N9B O1S 
HTAB C19B O1U_$1 
HTAB N20B O1U_$1 
HTAB C3S O1T_$2 
HTAB C4S O1 
HTAB O1U O28A 
  
REM Highest difference peak  0.630,  deepest hole -0.484,  1-sigma level  0.076 
Q1    1   0.7428  0.2645  0.7021  11.00000  0.05    0.63 
Q2    1   0.5873  0.2641  0.7381  11.00000  0.05    0.50 
Q3    1   0.8422  0.3783  0.6886  11.00000  0.05    0.48 
Q4    1   0.5014  0.2222  0.6954  11.00000  0.05    0.48 
Q5    1   0.2848  0.2792  0.8499  11.00000  0.05    0.43 
Q6    1   0.4697  0.1632  0.7459  11.00000  0.05    0.42 
Q7    1   0.8073  0.3548  0.6399  11.00000  0.05    0.40 
Q8    1   0.7710  0.3006  0.7431  11.00000  0.05    0.38 
Q9    1   0.3840  0.1566  0.5388  11.00000  0.05    0.38 
Q10   1   0.5347  0.1584  0.7979  11.00000  0.05    0.38 
Q11   1   0.3645  0.3014  0.8856  11.00000  0.05    0.36 
Q12   1   0.3807 -0.0584  0.8161  11.00000  0.05    0.36 
Q13   1   0.6651  0.5454  0.7223  11.00000  0.05    0.35 
Q14   1   0.5323  0.0849  0.6459  11.00000  0.05    0.35 
Q15   1   0.2413  0.3003  0.9953  11.00000  0.05    0.35 
Q16   1   0.4624  0.1344  0.5988  11.00000  0.05    0.34 
Q17   1   0.9254  0.0760  0.5667  11.00000  0.05    0.34 
Q18   1   0.6830  0.4039  0.5657  11.00000  0.05    0.34 
Q19   1   0.8343  0.3205  0.7403  11.00000  0.05    0.33 
Q20   1   0.8486  0.3197  0.9197  11.00000  0.05    0.33 
;
_database_code_depnum_ccdc_archive 'CCDC 956273'
