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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16011
_database_code_depnum_ccdc_archive 'CCDC 1484724'
_audit_update_record             
;
2016-06-11 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
#_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic        ?
_chemical_name_common            '[(OEP)Fe(NO)(5-MeIm)]SbF6'
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H42 Fe N7 O5, 0.5(C4 H7 N2), 1.5(Sb F6)'
_chemical_formula_sum            'C42 H45.50 F9 Fe N8 O5 Sb1.50'
_chemical_formula_weight         1151.84

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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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                   12.0388(10)
_cell_length_b                   14.0169(12)
_cell_length_c                   16.3482(14)
_cell_angle_alpha                67.9924(14)
_cell_angle_beta                 68.7999(14)
_cell_angle_gamma                64.7066(14)
_cell_volume                     2244.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      24.17

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             1154
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.311
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2015c)'
#_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68484
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.384
_diffrn_reflns_theta_max         25.902
_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             16006
_reflns_number_gt                11046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015b)'
_refine_special_details          
; 
 Refined as a 2-component twin with a refined twin ratio of 0.4655(12). 
 Twin operation was 2-fold rotation about [1 -1 0]. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1100P)²+1.4500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16006
_refine_ls_number_parameters     751
_refine_ls_number_restraints     1337
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1854
_refine_ls_wR_factor_gt          0.1648
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.77350(8) 0.27146(7) 0.58905(5) 0.0328(2) Uani 1 1 d . U . . .
O1 O 0.550(3) -0.2494(12) 0.9553(12) 0.067(6) Uani 0.67(6) 1 d D U P A 1
O1' O 0.603(3) -0.2600(10) 0.9756(17) 0.048(7) Uani 0.33(6) 1 d D U P A 2
O2 O 0.4465(4) -0.1161(4) 1.0224(3) 0.0562(13) Uani 1 1 d . U . . .
O3 O 0.0899(4) 0.1787(5) 0.8963(3) 0.0619(14) Uani 1 1 d . U . . .
O4 O 0.1671(4) 0.1147(5) 1.0182(3) 0.0640(15) Uani 1 1 d . U . . .
O5 O 0.7242(4) 0.2450(4) 0.4466(3) 0.0456(11) Uani 1 1 d . U . . .
N1 N 0.9579(4) 0.2290(4) 0.5254(3) 0.0335(11) Uani 1 1 d . U . . .
N2 N 0.7948(4) 0.1141(4) 0.6517(3) 0.0328(11) Uani 1 1 d . U . . .
N3 N 0.5919(4) 0.3145(4) 0.6563(3) 0.0351(11) Uani 1 1 d . U . . .
N4 N 0.7554(5) 0.4295(4) 0.5356(3) 0.0363(11) Uani 1 1 d . U . . .
N5 N 0.8222(4) 0.2761(4) 0.6913(3) 0.0333(11) Uani 1 1 d . U . . .
N6 N 0.9245(5) 0.2300(5) 0.7936(3) 0.0390(12) Uani 1 1 d . U . . .
H6 H 0.984(6) 0.201(5) 0.821(4) 0.047 Uiso 1 1 d . U . . .
N7 N 0.7395(4) 0.2598(4) 0.5046(3) 0.0328(11) Uani 1 1 d . U . . .
C1 C 1.0192(6) 0.2976(5) 0.4594(4) 0.0348(14) Uani 1 1 d . U . . .
C2 C 1.1486(6) 0.2349(5) 0.4234(4) 0.0380(14) Uani 1 1 d . U . . .
C3 C 1.1663(6) 0.1293(5) 0.4725(4) 0.0355(14) Uani 1 1 d . U . . .
C4 C 1.0453(5) 0.1259(5) 0.5341(4) 0.0351(14) Uani 1 1 d . U . . .
C5 C 1.0243(5) 0.0299(5) 0.5918(4) 0.0308(13) Uani 1 1 d . U . . .
H5 H 1.0945 -0.0363 0.5938 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9065(6) 0.0249(5) 0.6470(4) 0.0350(13) Uani 1 1 d . U . . .
C7 C 0.8814(6) -0.0733(5) 0.7053(4) 0.0362(14) Uani 1 1 d . U . . .
C8 C 0.7532(5) -0.0451(5) 0.7415(4) 0.0359(14) Uani 1 1 d . U . . .
C9 C 0.7012(5) 0.0725(5) 0.7063(4) 0.0340(13) Uani 1 1 d . U . . .
C10 C 0.5731(5) 0.1326(5) 0.7261(4) 0.0371(14) Uani 1 1 d . U . . .
H10 H 0.5158 0.0931 0.7574 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5228(5) 0.2448(5) 0.7040(4) 0.0350(14) Uani 1 1 d . U . . .
C12 C 0.3907(5) 0.3076(6) 0.7331(4) 0.0409(15) Uani 1 1 d . U . . .
C13 C 0.3800(6) 0.4134(6) 0.7038(4) 0.0444(16) Uani 1 1 d . U . . .
C14 C 0.5056(6) 0.4184(5) 0.6537(4) 0.0412(15) Uani 1 1 d . U . . .
C15 C 0.5337(6) 0.5128(5) 0.6073(4) 0.0439(16) Uani 1 1 d . U . . .
H15 H 0.4672 0.5799 0.6129 0.053 Uiso 1 1 calc R U . . .
C16 C 0.6502(6) 0.5184(5) 0.5535(4) 0.0417(15) Uani 1 1 d . U . . .
C17 C 0.6790(7) 0.6180(5) 0.5036(4) 0.0462(16) Uani 1 1 d . U . . .
C18 C 0.8022(6) 0.5885(6) 0.4538(4) 0.0428(15) Uani 1 1 d . U . . .
C19 C 0.8491(6) 0.4708(5) 0.4749(4) 0.0383(14) Uani 1 1 d . U . . .
C20 C 0.9687(6) 0.4104(5) 0.4366(4) 0.0366(13) Uani 1 1 d . U . . .
H20 H 1.0210 0.4493 0.3907 0.044 Uiso 1 1 calc R U . . .
C21 C 1.2422(7) 0.2767(6) 0.3479(4) 0.0504(17) Uani 1 1 d . U . . .
H21 H 1.3270 0.2437 0.3539 0.060 Uiso 1 1 calc R U . . .
C22 C 1.2237(8) 0.3518(6) 0.2753(6) 0.068(2) Uani 1 1 d . U . . .
H22A H 1.1408 0.3880 0.2653 0.082 Uiso 1 1 calc R U . . .
H22B H 1.2927 0.3716 0.2312 0.082 Uiso 1 1 calc R U . . .
C23 C 1.2843(6) 0.0311(5) 0.4670(4) 0.0424(16) Uani 1 1 d . U . . .
H23A H 1.2728 -0.0193 0.4450 0.064 Uiso 1 1 calc R U . . .
H23B H 1.3015 -0.0057 0.5275 0.064 Uiso 1 1 calc R U . . .
H23C H 1.3557 0.0543 0.4251 0.064 Uiso 1 1 calc R U . . .
C24 C 0.9803(6) -0.1842(5) 0.7196(4) 0.0396(15) Uani 1 1 d . U . . .
H24A H 1.0636 -0.1784 0.6846 0.059 Uiso 1 1 calc R U . . .
H24B H 0.9797 -0.2144 0.7843 0.059 Uiso 1 1 calc R U . . .
H24C H 0.9624 -0.2324 0.6992 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6771(6) -0.1165(5) 0.8051(4) 0.0406(15) Uani 1 1 d . U . . .
H25A H 0.7334 -0.1939 0.8152 0.049 Uiso 1 1 calc R U . . .
H25B H 0.6121 -0.1083 0.7770 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6126(6) -0.0883(6) 0.8961(4) 0.0477(16) Uani 1 1 d . U . . .
H26A H 0.6774 -0.0929 0.9225 0.057 Uiso 1 1 calc R U . . .
H26B H 0.5535 -0.0120 0.8860 0.057 Uiso 1 1 calc R U . . .
C27 C 0.5413(7) -0.1621(6) 0.9621(5) 0.0529(17) Uani 1 1 d D U . . .
C28 C 0.3717(8) -0.1815(8) 1.0873(5) 0.075(3) Uani 1 1 d . U . . .
H28A H 0.3208 -0.1899 1.0569 0.113 Uiso 1 1 calc R U . . .
H28B H 0.3156 -0.1457 1.1358 0.113 Uiso 1 1 calc R U . . .
H28C H 0.4277 -0.2537 1.1133 0.113 Uiso 1 1 calc R U . . .
C29 C 0.2858(6) 0.2590(6) 0.7841(4) 0.0452(16) Uani 1 1 d . U . . .
H29A H 0.2983 0.2022 0.7564 0.054 Uiso 1 1 calc R U . . .
H29B H 0.2038 0.3171 0.7762 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2783(6) 0.2083(6) 0.8856(4) 0.0434(16) Uani 1 1 d . U . . .
H30A H 0.3580 0.1473 0.8943 0.052 Uiso 1 1 calc R U . . .
H30B H 0.2685 0.2638 0.9137 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1692(6) 0.1665(6) 0.9319(4) 0.0483(17) Uani 1 1 d . U . . .
C32 C 0.0600(8) 0.0783(9) 1.0706(6) 0.085(3) Uani 1 1 d . U . . .
H32A H -0.0186 0.1403 1.0649 0.128 Uiso 1 1 calc R U . . .
H32B H 0.0633 0.0483 1.1346 0.128 Uiso 1 1 calc R U . . .
H32C H 0.0629 0.0217 1.0477 0.128 Uiso 1 1 calc R U . . .
C33 C 0.2637(6) 0.5119(6) 0.7153(5) 0.0526(19) Uani 1 1 d . U . . .
H33A H 0.2349 0.5468 0.6588 0.079 Uiso 1 1 calc R U . . .
H33B H 0.2836 0.5639 0.7297 0.079 Uiso 1 1 calc R U . . .
H33C H 0.1968 0.4894 0.7649 0.079 Uiso 1 1 calc R U . . .
C34 C 0.5887(8) 0.7277(6) 0.5099(6) 0.062(2) Uani 1 1 d D U . . .
H34 H 0.5209 0.7315 0.5627 0.074 Uiso 0.649(17) 1 calc R U P B 1
H34' H 0.5908 0.7830 0.4541 0.074 Uiso 0.351(17) 1 calc R U P B 2
C35 C 0.5919(11) 0.8172(9) 0.4524(8) 0.055(4) Uani 0.649(17) 1 d D U P B 1
H35A H 0.6577 0.8180 0.3983 0.067 Uiso 0.649(17) 1 calc R U P B 1
H35B H 0.5286 0.8839 0.4631 0.067 Uiso 0.649(17) 1 calc R U P B 1
C35' C 0.509(2) 0.760(3) 0.5773(16) 0.101(10) Uani 0.351(17) 1 d D U P B 2
H35C H 0.5015 0.7094 0.6356 0.121 Uiso 0.351(17) 1 calc R U P B 2
H35D H 0.4572 0.8344 0.5702 0.121 Uiso 0.351(17) 1 calc R U P B 2
C36 C 0.8781(7) 0.6594(6) 0.3928(5) 0.0516(17) Uani 1 1 d . U . . .
H36A H 0.9556 0.6359 0.4127 0.077 Uiso 1 1 calc R U . . .
H36B H 0.8286 0.7353 0.3950 0.077 Uiso 1 1 calc R U . . .
H36C H 0.9003 0.6539 0.3305 0.077 Uiso 1 1 calc R U . . .
C37 C 0.9154(6) 0.2016(5) 0.7276(4) 0.0369(14) Uani 1 1 d . U . . .
H37 H 0.9691 0.1363 0.7095 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7667(6) 0.3551(5) 0.7386(4) 0.0434(15) Uani 1 1 d . U . . .
H38 H 0.6952 0.4189 0.7283 0.052 Uiso 1 1 calc R U . . .
C39 C 0.8310(6) 0.3272(6) 0.8021(4) 0.0441(15) Uani 1 1 d . U . . .
C40 C 0.8128(8) 0.3799(7) 0.8728(5) 0.071(2) Uani 1 1 d . U . . .
H40A H 0.8000 0.3292 0.9332 0.106 Uiso 1 1 calc R U . . .
H40B H 0.7386 0.4467 0.8701 0.106 Uiso 1 1 calc R U . . .
H40C H 0.8880 0.3982 0.8614 0.106 Uiso 1 1 calc R U . . .
Sb1A Sb 0.3136(2) 0.8941(2) 0.78128(16) 0.0489(4) Uani 0.705(9) 1 d D U P C 1
F1A F 0.3896(5) 0.9419(7) 0.6594(3) 0.100(3) Uani 0.705(9) 1 d D U P C 1
F2A F 0.3695(6) 0.9795(5) 0.8106(5) 0.070(2) Uani 0.705(9) 1 d D U P C 1
F3A F 0.1644(5) 1.0104(4) 0.7671(5) 0.089(3) Uani 0.705(9) 1 d D U P C 1
F4A F 0.2414(5) 0.8446(6) 0.9037(3) 0.097(3) Uani 0.705(9) 1 d D U P C 1
F5A F 0.2570(6) 0.8094(5) 0.7518(5) 0.103(2) Uani 0.705(9) 1 d D U P C 1
F6A F 0.4631(4) 0.7765(4) 0.7943(4) 0.0653(19) Uani 0.705(9) 1 d D U P C 1
Sb1' Sb 0.2965(7) 0.9191(7) 0.7734(5) 0.0684(14) Uani 0.295(9) 1 d D U P C 2
F1A' F 0.4640(8) 0.8212(12) 0.7523(10) 0.077(4) Uani 0.295(9) 1 d D U P C 2
F2A' F 0.3418(14) 0.9734(11) 0.8416(8) 0.070(4) Uani 0.295(9) 1 d D U P C 2
F3A' F 0.2568(13) 0.8128(9) 0.8803(8) 0.089(5) Uani 0.295(9) 1 d D U P C 2
F4A' F 0.1330(9) 1.0128(9) 0.7983(10) 0.081(5) Uani 0.295(9) 1 d D U P C 2
F5A' F 0.2556(13) 0.8614(12) 0.7085(9) 0.085(4) Uani 0.295(9) 1 d D U P C 2
F6A' F 0.3409(14) 1.0212(12) 0.6700(7) 0.097(5) Uani 0.295(9) 1 d D U P C 2
Sb1B Sb 1.0000 0.5000 1.0000 0.0720(3) Uani 1 2 d DS U P . .
F1B F 0.9686(9) 0.5446(7) 0.8857(3) 0.099(3) Uani 0.678(7) 1 d D U P D 1
F2B F 0.9950(11) 0.6390(4) 0.9870(7) 0.118(3) Uani 0.678(7) 1 d D U P D 1
F3B F 0.8269(4) 0.5435(8) 1.0531(5) 0.106(3) Uani 0.678(7) 1 d D U P D 1
F1B' F 1.0380(15) 0.4457(12) 0.9044(11) 0.094(4) Uani 0.322(7) 1 d D U P D 2
F2B' F 1.0855(14) 0.5982(13) 0.9297(13) 0.104(5) Uani 0.322(7) 1 d D U P D 2
F3B' F 0.8507(12) 0.6037(13) 0.9704(13) 0.105(5) Uani 0.322(7) 1 d D U P D 2
N1C N 0.5188(14) 0.5794(14) 0.9583(12) 0.060(4) Uani 0.5 1 d . U P E -1
H1C H 0.4950 0.6474 0.9253 0.072 Uiso 0.5 1 calc R U P E -1
C2C C 0.6014(13) 0.5355(11) 1.0145(9) 0.041(3) Uani 0.5 1 d . U P E -1
H2C H 0.6485 0.5732 1.0178 0.049 Uiso 0.5 1 calc R U P E -1
N3C N 0.6066(15) 0.4356(13) 1.0625(12) 0.082(4) Uani 0.5 1 d . U P E -1
H3C H 0.6440 0.3948 1.1075 0.099 Uiso 0.5 1 calc R U P E -1
C4C C 0.5420(16) 0.4104(19) 1.0273(17) 0.062(5) Uani 0.5 1 d . U P E -1
H4C H 0.5369 0.3396 1.0436 0.075 Uiso 0.5 1 calc R U P E -1
C5C C 0.4821(15) 0.4999(14) 0.9633(12) 0.061(4) Uani 0.5 1 d . U P E -1
C6C C 0.401(2) 0.4981(17) 0.9118(19) 0.098(7) Uani 0.5 1 d . U P E -1
H6CA H 0.4055 0.5534 0.8533 0.148 Uiso 0.5 1 calc R U P E -1
H6CB H 0.3132 0.5139 0.9475 0.148 Uiso 0.5 1 calc R U P E -1
H6CC H 0.4323 0.4257 0.9012 0.148 Uiso 0.5 1 calc R U P E -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N7 1.654(5) . ?
Fe1 N5 1.990(5) . ?
Fe1 N3 1.996(5) . ?
Fe1 N2 1.998(5) . ?
Fe1 N4 1.999(5) . ?
Fe1 N1 2.007(5) . ?
O1 C27 1.227(10) . ?
O1' C27 1.225(10) . ?
O2 C27 1.313(8) . ?
O2 C28 1.436(8) . ?
O3 C31 1.211(8) . ?
O4 C31 1.320(8) . ?
O4 C32 1.446(8) . ?
O5 N7 1.133(6) . ?
N1 C4 1.368(7) . ?
N1 C1 1.373(7) . ?
N2 C9 1.361(7) . ?
N2 C6 1.392(7) . ?
N3 C14 1.376(8) . ?
N3 C11 1.381(8) . ?
N4 C16 1.378(7) . ?
N4 C19 1.382(8) . ?
N5 C37 1.311(7) . ?
N5 C38 1.382(8) . ?
N6 C37 1.334(8) . ?
N6 C39 1.364(8) . ?
N6 H6 0.85(7) . ?
C1 C20 1.382(8) . ?
C1 C2 1.448(8) . ?
C2 C3 1.359(9) . ?
C2 C21 1.467(9) . ?
C3 C4 1.450(8) . ?
C3 C23 1.499(8) . ?
C4 C5 1.389(8) . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.435(8) . ?
C7 C8 1.372(8) . ?
C7 C24 1.495(8) . ?
C8 C9 1.452(8) . ?
C8 C25 1.496(8) . ?
C9 C10 1.387(8) . ?
C10 C11 1.375(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.449(8) . ?
C12 C13 1.339(9) . ?
C12 C29 1.518(9) . ?
C13 C14 1.454(9) . ?
C13 C33 1.501(9) . ?
C14 C15 1.373(9) . ?
C15 C16 1.378(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.445(9) . ?
C17 C18 1.374(9) . ?
C17 C34 1.472(10) . ?
C18 C19 1.441(9) . ?
C18 C36 1.480(9) . ?
C19 C20 1.373(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.272(10) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9500 . ?
C22 H22B 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.522(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.492(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.526(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.498(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35' 1.254(12) . ?
C34 C35 1.261(12) . ?
C34 H34 0.9500 . ?
C34 H34' 0.9500 . ?
C35 H35A 0.9500 . ?
C35 H35B 0.9500 . ?
C35' H35C 0.9500 . ?
C35' H35D 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C38 C39 1.359(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.500(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Sb1A F3A 1.859(3) . ?
Sb1A F4A 1.859(3) . ?
Sb1A F1A 1.861(3) . ?
Sb1A F5A 1.862(3) . ?
Sb1A F2A 1.862(3) . ?
Sb1A F6A 1.866(3) . ?
Sb1' F4A' 1.837(6) . ?
Sb1' F6A' 1.838(6) . ?
Sb1' F5A' 1.840(6) . ?
Sb1' F2A' 1.884(7) . ?
Sb1' F3A' 1.885(7) . ?
Sb1' F1A' 1.886(7) . ?
Sb1B F1B' 1.818(12) 2_767 ?
Sb1B F1B' 1.818(12) . ?
Sb1B F2B 1.856(4) 2_767 ?
Sb1B F2B 1.856(4) . ?
Sb1B F2B' 1.856(14) 2_767 ?
Sb1B F2B' 1.856(14) . ?
Sb1B F3B' 1.857(14) . ?
Sb1B F3B' 1.857(14) 2_767 ?
Sb1B F1B 1.860(3) 2_767 ?
Sb1B F1B 1.860(3) . ?
Sb1B F3B 1.863(4) 2_767 ?
Sb1B F3B 1.863(4) . ?
N1C C5C 1.33(2) . ?
N1C C2C 1.39(2) . ?
N1C H1C 0.8800 . ?
C2C N3C 1.31(2) . ?
C2C H2C 0.9500 . ?
N3C C4C 1.33(3) . ?
N3C H3C 0.8800 . ?
C4C C5C 1.41(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.51(2) . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 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
N7 Fe1 N5 176.4(2) . . ?
N7 Fe1 N3 92.2(2) . . ?
N5 Fe1 N3 89.99(19) . . ?
N7 Fe1 N2 89.8(2) . . ?
N5 Fe1 N2 87.27(19) . . ?
N3 Fe1 N2 90.4(2) . . ?
N7 Fe1 N4 95.1(2) . . ?
N5 Fe1 N4 87.8(2) . . ?
N3 Fe1 N4 89.3(2) . . ?
N2 Fe1 N4 175.05(19) . . ?
N7 Fe1 N1 90.1(2) . . ?
N5 Fe1 N1 87.71(19) . . ?
N3 Fe1 N1 177.69(19) . . ?
N2 Fe1 N1 89.75(19) . . ?
N4 Fe1 N1 90.4(2) . . ?
C27 O2 C28 116.4(6) . . ?
C31 O4 C32 116.4(6) . . ?
C4 N1 C1 106.3(5) . . ?
C4 N1 Fe1 127.2(4) . . ?
C1 N1 Fe1 126.4(4) . . ?
C9 N2 C6 106.1(5) . . ?
C9 N2 Fe1 126.4(4) . . ?
C6 N2 Fe1 127.5(4) . . ?
C14 N3 C11 105.7(5) . . ?
C14 N3 Fe1 127.9(4) . . ?
C11 N3 Fe1 125.8(4) . . ?
C16 N4 C19 106.4(5) . . ?
C16 N4 Fe1 127.5(4) . . ?
C19 N4 Fe1 126.1(4) . . ?
C37 N5 C38 106.1(5) . . ?
C37 N5 Fe1 125.6(4) . . ?
C38 N5 Fe1 128.3(4) . . ?
C37 N6 C39 108.5(5) . . ?
C37 N6 H6 128(5) . . ?
C39 N6 H6 123(5) . . ?
O5 N7 Fe1 174.8(5) . . ?
N1 C1 C20 124.9(6) . . ?
N1 C1 C2 110.0(5) . . ?
C20 C1 C2 124.8(6) . . ?
C3 C2 C1 106.7(5) . . ?
C3 C2 C21 126.4(6) . . ?
C1 C2 C21 126.9(6) . . ?
C2 C3 C4 106.7(5) . . ?
C2 C3 C23 129.1(5) . . ?
C4 C3 C23 124.1(6) . . ?
N1 C4 C5 126.4(5) . . ?
N1 C4 C3 110.1(5) . . ?
C5 C4 C3 123.5(6) . . ?
C4 C5 C6 123.9(5) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
N2 C6 C5 125.0(5) . . ?
N2 C6 C7 109.8(5) . . ?
C5 C6 C7 125.1(6) . . ?
C8 C7 C6 107.2(5) . . ?
C8 C7 C24 128.4(5) . . ?
C6 C7 C24 124.4(5) . . ?
C7 C8 C9 106.1(5) . . ?
C7 C8 C25 129.1(6) . . ?
C9 C8 C25 124.8(5) . . ?
N2 C9 C10 125.5(6) . . ?
N2 C9 C8 110.6(5) . . ?
C10 C9 C8 123.8(6) . . ?
C11 C10 C9 125.0(6) . . ?
C11 C10 H10 117.5 . . ?
C9 C10 H10 117.5 . . ?
C10 C11 N3 125.1(5) . . ?
C10 C11 C12 125.0(6) . . ?
N3 C11 C12 109.7(6) . . ?
C13 C12 C11 107.6(6) . . ?
C13 C12 C29 127.7(6) . . ?
C11 C12 C29 124.6(6) . . ?
C12 C13 C14 106.8(6) . . ?
C12 C13 C33 129.0(6) . . ?
C14 C13 C33 124.1(6) . . ?
C15 C14 N3 124.7(6) . . ?
C15 C14 C13 125.2(6) . . ?
N3 C14 C13 110.1(6) . . ?
C14 C15 C16 125.5(6) . . ?
C14 C15 H15 117.2 . . ?
C16 C15 H15 117.2 . . ?
N4 C16 C15 124.8(6) . . ?
N4 C16 C17 109.8(5) . . ?
C15 C16 C17 125.4(6) . . ?
C18 C17 C16 107.1(6) . . ?
C18 C17 C34 129.1(6) . . ?
C16 C17 C34 123.8(6) . . ?
C17 C18 C19 106.5(6) . . ?
C17 C18 C36 128.7(6) . . ?
C19 C18 C36 124.8(6) . . ?
C20 C19 N4 125.8(6) . . ?
C20 C19 C18 123.9(6) . . ?
N4 C19 C18 110.2(6) . . ?
C19 C20 C1 125.3(6) . . ?
C19 C20 H20 117.3 . . ?
C1 C20 H20 117.3 . . ?
C22 C21 C2 128.0(7) . . ?
C22 C21 H21 116.0 . . ?
C2 C21 H21 116.0 . . ?
C21 C22 H22A 120.0 . . ?
C21 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C25 C26 111.9(5) . . ?
C8 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C8 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 112.8(6) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
O1' C27 O2 124.8(11) . . ?
O1 C27 O2 119.2(10) . . ?
O1' C27 C26 115.2(14) . . ?
O1 C27 C26 126.4(8) . . ?
O2 C27 C26 113.2(7) . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 114.5(5) . . ?
C12 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C12 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C29 111.4(5) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
O3 C31 O4 122.6(6) . . ?
O3 C31 C30 125.2(6) . . ?
O4 C31 C30 112.2(5) . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C33 H33A 109.5 . . ?
C13 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C13 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35' C34 C17 130.1(17) . . ?
C35 C34 C17 126.7(9) . . ?
C35 C34 H34 116.6 . . ?
C17 C34 H34 116.6 . . ?
C35' C34 H34' 114.9 . . ?
C17 C34 H34' 114.9 . . ?
C34 C35 H35A 120.0 . . ?
C34 C35 H35B 120.0 . . ?
H35A C35 H35B 120.0 . . ?
C34 C35' H35C 120.0 . . ?
C34 C35' H35D 120.0 . . ?
H35C C35' H35D 120.0 . . ?
C18 C36 H36A 109.5 . . ?
C18 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C18 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 N6 110.7(6) . . ?
N5 C37 H37 124.6 . . ?
N6 C37 H37 124.6 . . ?
C39 C38 N5 109.1(6) . . ?
C39 C38 H38 125.5 . . ?
N5 C38 H38 125.5 . . ?
C38 C39 N6 105.5(6) . . ?
C38 C39 C40 132.7(7) . . ?
N6 C39 C40 121.8(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F3A Sb1A F4A 90.85(18) . . ?
F3A Sb1A F1A 90.38(19) . . ?
F4A Sb1A F1A 178.7(2) . . ?
F3A Sb1A F5A 89.71(18) . . ?
F4A Sb1A F5A 90.18(19) . . ?
F1A Sb1A F5A 90.36(19) . . ?
F3A Sb1A F2A 89.98(18) . . ?
F4A Sb1A F2A 89.86(19) . . ?
F1A Sb1A F2A 89.61(18) . . ?
F5A Sb1A F2A 179.7(2) . . ?
F3A Sb1A F6A 179.1(2) . . ?
F4A Sb1A F6A 89.52(18) . . ?
F1A Sb1A F6A 89.25(17) . . ?
F5A Sb1A F6A 89.49(18) . . ?
F2A Sb1A F6A 90.82(18) . . ?
F4A' Sb1' F6A' 91.7(4) . . ?
F4A' Sb1' F5A' 91.5(4) . . ?
F6A' Sb1' F5A' 91.2(4) . . ?
F4A' Sb1' F2A' 90.0(2) . . ?
F6A' Sb1' F2A' 90.0(2) . . ?
F5A' Sb1' F2A' 178.1(5) . . ?
F4A' Sb1' F3A' 90.0(2) . . ?
F6A' Sb1' F3A' 177.9(5) . . ?
F5A' Sb1' F3A' 90.0(2) . . ?
F2A' Sb1' F3A' 88.7(4) . . ?
F4A' Sb1' F1A' 178.0(5) . . ?
F6A' Sb1' F1A' 89.9(2) . . ?
F5A' Sb1' F1A' 89.8(2) . . ?
F2A' Sb1' F1A' 88.7(4) . . ?
F3A' Sb1' F1A' 88.3(4) . . ?
F1B' Sb1B F1B' 180.0 2_767 . ?
F2B Sb1B F2B 180.0(7) 2_767 . ?
F1B' Sb1B F2B' 91.6(6) 2_767 2_767 ?
F1B' Sb1B F2B' 88.4(6) . 2_767 ?
F1B' Sb1B F2B' 88.4(6) 2_767 . ?
F1B' Sb1B F2B' 91.6(6) . . ?
F2B' Sb1B F2B' 180.0 2_767 . ?
F1B' Sb1B F3B' 88.6(6) 2_767 . ?
F1B' Sb1B F3B' 91.4(6) . . ?
F2B' Sb1B F3B' 89.7(5) 2_767 . ?
F2B' Sb1B F3B' 90.3(5) . . ?
F1B' Sb1B F3B' 91.4(6) 2_767 2_767 ?
F1B' Sb1B F3B' 88.6(6) . 2_767 ?
F2B' Sb1B F3B' 90.3(5) 2_767 2_767 ?
F2B' Sb1B F3B' 89.7(5) . 2_767 ?
F3B' Sb1B F3B' 180.0(12) . 2_767 ?
F2B Sb1B F1B 90.6(4) 2_767 2_767 ?
F2B Sb1B F1B 89.4(4) . 2_767 ?
F2B Sb1B F1B 89.4(4) 2_767 . ?
F2B Sb1B F1B 90.6(4) . . ?
F1B Sb1B F1B 180.0(6) 2_767 . ?
F2B Sb1B F3B 88.2(5) 2_767 2_767 ?
F2B Sb1B F3B 91.8(5) . 2_767 ?
F1B Sb1B F3B 90.7(4) 2_767 2_767 ?
F1B Sb1B F3B 89.3(4) . 2_767 ?
F2B Sb1B F3B 91.8(5) 2_767 . ?
F2B Sb1B F3B 88.2(5) . . ?
F1B Sb1B F3B 89.3(4) 2_767 . ?
F1B Sb1B F3B 90.7(4) . . ?
F3B Sb1B F3B 180.0 2_767 . ?
C5C N1C C2C 107.5(16) . . ?
C5C N1C H1C 126.3 . . ?
C2C N1C H1C 126.3 . . ?
N3C C2C N1C 111.8(15) . . ?
N3C C2C H2C 124.1 . . ?
N1C C2C H2C 124.1 . . ?
C2C N3C C4C 103.7(17) . . ?
C2C N3C H3C 128.1 . . ?
C4C N3C H3C 128.1 . . ?
N3C C4C C5C 113(2) . . ?
N3C C4C H4C 123.6 . . ?
C5C C4C H4C 123.6 . . ?
N1C C5C C4C 103.6(16) . . ?
N1C C5C C6C 130.8(18) . . ?
C4C C5C C6C 125.6(18) . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
C5C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 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
C4 N1 C1 C20 -172.6(6) . . . . ?
Fe1 N1 C1 C20 11.5(8) . . . . ?
C4 N1 C1 C2 1.9(6) . . . . ?
Fe1 N1 C1 C2 -174.0(4) . . . . ?
N1 C1 C2 C3 -3.9(7) . . . . ?
C20 C1 C2 C3 170.6(6) . . . . ?
N1 C1 C2 C21 175.5(6) . . . . ?
C20 C1 C2 C21 -10.0(10) . . . . ?
C1 C2 C3 C4 4.2(7) . . . . ?
C21 C2 C3 C4 -175.2(6) . . . . ?
C1 C2 C3 C23 -176.7(6) . . . . ?
C21 C2 C3 C23 3.9(10) . . . . ?
C1 N1 C4 C5 -178.5(6) . . . . ?
Fe1 N1 C4 C5 -2.6(8) . . . . ?
C1 N1 C4 C3 0.8(6) . . . . ?
Fe1 N1 C4 C3 176.6(4) . . . . ?
C2 C3 C4 N1 -3.2(7) . . . . ?
C23 C3 C4 N1 177.6(5) . . . . ?
C2 C3 C4 C5 176.0(6) . . . . ?
C23 C3 C4 C5 -3.2(9) . . . . ?
N1 C4 C5 C6 3.4(9) . . . . ?
C3 C4 C5 C6 -175.8(5) . . . . ?
C9 N2 C6 C5 174.3(5) . . . . ?
Fe1 N2 C6 C5 -4.4(8) . . . . ?
C9 N2 C6 C7 -3.9(6) . . . . ?
Fe1 N2 C6 C7 177.5(4) . . . . ?
C4 C5 C6 N2 0.3(9) . . . . ?
C4 C5 C6 C7 178.1(6) . . . . ?
N2 C6 C7 C8 3.5(7) . . . . ?
C5 C6 C7 C8 -174.7(5) . . . . ?
N2 C6 C7 C24 -177.8(5) . . . . ?
C5 C6 C7 C24 4.0(9) . . . . ?
C6 C7 C8 C9 -1.6(6) . . . . ?
C24 C7 C8 C9 179.7(6) . . . . ?
C6 C7 C8 C25 178.9(6) . . . . ?
C24 C7 C8 C25 0.3(10) . . . . ?
C6 N2 C9 C10 -176.8(5) . . . . ?
Fe1 N2 C9 C10 1.9(8) . . . . ?
C6 N2 C9 C8 2.8(6) . . . . ?
Fe1 N2 C9 C8 -178.5(4) . . . . ?
C7 C8 C9 N2 -0.7(7) . . . . ?
C25 C8 C9 N2 178.8(5) . . . . ?
C7 C8 C9 C10 178.9(5) . . . . ?
C25 C8 C9 C10 -1.6(9) . . . . ?
N2 C9 C10 C11 -9.6(9) . . . . ?
C8 C9 C10 C11 170.8(6) . . . . ?
C9 C10 C11 N3 2.3(9) . . . . ?
C9 C10 C11 C12 -173.0(6) . . . . ?
C14 N3 C11 C10 -176.9(5) . . . . ?
Fe1 N3 C11 C10 11.9(8) . . . . ?
C14 N3 C11 C12 -1.1(6) . . . . ?
Fe1 N3 C11 C12 -172.2(4) . . . . ?
C10 C11 C12 C13 175.5(6) . . . . ?
N3 C11 C12 C13 -0.3(7) . . . . ?
C10 C11 C12 C29 -6.6(9) . . . . ?
N3 C11 C12 C29 177.5(5) . . . . ?
C11 C12 C13 C14 1.5(7) . . . . ?
C29 C12 C13 C14 -176.3(6) . . . . ?
C11 C12 C13 C33 179.6(6) . . . . ?
C29 C12 C13 C33 1.8(11) . . . . ?
C11 N3 C14 C15 -175.6(6) . . . . ?
Fe1 N3 C14 C15 -4.7(9) . . . . ?
C11 N3 C14 C13 2.0(6) . . . . ?
Fe1 N3 C14 C13 172.9(4) . . . . ?
C12 C13 C14 C15 175.3(6) . . . . ?
C33 C13 C14 C15 -2.9(10) . . . . ?
C12 C13 C14 N3 -2.3(7) . . . . ?
C33 C13 C14 N3 179.5(5) . . . . ?
N3 C14 C15 C16 3.0(11) . . . . ?
C13 C14 C15 C16 -174.2(6) . . . . ?
C19 N4 C16 C15 176.4(6) . . . . ?
Fe1 N4 C16 C15 -5.6(9) . . . . ?
C19 N4 C16 C17 -0.7(7) . . . . ?
Fe1 N4 C16 C17 177.3(4) . . . . ?
C14 C15 C16 N4 2.4(11) . . . . ?
C14 C15 C16 C17 178.9(6) . . . . ?
N4 C16 C17 C18 1.2(7) . . . . ?
C15 C16 C17 C18 -175.8(6) . . . . ?
N4 C16 C17 C34 -177.8(6) . . . . ?
C15 C16 C17 C34 5.2(11) . . . . ?
C16 C17 C18 C19 -1.2(7) . . . . ?
C34 C17 C18 C19 177.7(7) . . . . ?
C16 C17 C18 C36 -178.7(6) . . . . ?
C34 C17 C18 C36 0.2(12) . . . . ?
C16 N4 C19 C20 -177.7(6) . . . . ?
Fe1 N4 C19 C20 4.2(8) . . . . ?
C16 N4 C19 C18 0.0(6) . . . . ?
Fe1 N4 C19 C18 -178.1(4) . . . . ?
C17 C18 C19 C20 178.5(6) . . . . ?
C36 C18 C19 C20 -3.8(10) . . . . ?
C17 C18 C19 N4 0.8(7) . . . . ?
C36 C18 C19 N4 178.5(6) . . . . ?
N4 C19 C20 C1 -6.9(10) . . . . ?
C18 C19 C20 C1 175.8(6) . . . . ?
N1 C1 C20 C19 -1.5(10) . . . . ?
C2 C1 C20 C19 -175.2(6) . . . . ?
C3 C2 C21 C22 142.6(8) . . . . ?
C1 C2 C21 C22 -36.6(12) . . . . ?
C7 C8 C25 C26 116.2(7) . . . . ?
C9 C8 C25 C26 -63.1(8) . . . . ?
C8 C25 C26 C27 -177.2(6) . . . . ?
C28 O2 C27 O1' -31(3) . . . . ?
C28 O2 C27 O1 11(2) . . . . ?
C28 O2 C27 C26 178.8(6) . . . . ?
C25 C26 C27 O1' 54(2) . . . . ?
C25 C26 C27 O1 14(2) . . . . ?
C25 C26 C27 O2 -153.2(6) . . . . ?
C13 C12 C29 C30 -103.6(8) . . . . ?
C11 C12 C29 C30 79.0(8) . . . . ?
C12 C29 C30 C31 177.5(6) . . . . ?
C32 O4 C31 O3 -3.6(11) . . . . ?
C32 O4 C31 C30 175.6(7) . . . . ?
C29 C30 C31 O3 -5.8(10) . . . . ?
C29 C30 C31 O4 175.0(6) . . . . ?
C18 C17 C34 C35' -140(2) . . . . ?
C16 C17 C34 C35' 39(2) . . . . ?
C18 C17 C34 C35 22.8(14) . . . . ?
C16 C17 C34 C35 -158.5(9) . . . . ?
C38 N5 C37 N6 -1.6(7) . . . . ?
Fe1 N5 C37 N6 178.9(4) . . . . ?
C39 N6 C37 N5 1.2(7) . . . . ?
C37 N5 C38 C39 1.5(7) . . . . ?
Fe1 N5 C38 C39 -179.0(4) . . . . ?
N5 C38 C39 N6 -0.8(7) . . . . ?
N5 C38 C39 C40 -178.7(7) . . . . ?
C37 N6 C39 C38 -0.2(7) . . . . ?
C37 N6 C39 C40 178.0(7) . . . . ?
C5C N1C C2C N3C -7(2) . . . . ?
N1C C2C N3C C4C 8.8(19) . . . . ?
C2C N3C C4C C5C -7(2) . . . . ?
C2C N1C C5C C4C 3(2) . . . . ?
C2C N1C C5C C6C -174.8(19) . . . . ?
N3C C4C C5C N1C 3(2) . . . . ?
N3C C4C C5C C6C -179.6(19) . . . . ?

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
N6 H6 O3 0.85(7) 1.94(7) 2.755(7) 160(6) 1_655
N6 H6 F4A' 0.85(7) 2.55(7) 3.001(11) 115(5) 1_645
C10 H10 F2A 0.95 2.58 3.513(8) 168.4 1_545
C26 H26A O4 0.99 2.27 3.254(8) 176.2 2_657
C30 H30B F3B 0.99 2.63 3.555(11) 156.0 2_667
C32 H32A F4A 0.98 2.47 3.225(10) 133.6 2_567
C32 H32A F3A' 0.98 2.54 3.355(16) 141.0 2_567
C37 H37 F3A 0.95 2.52 3.134(7) 122.6 1_645
C37 H37 F4A' 0.95 2.50 3.029(12) 114.9 1_645
C40 H40C F1B' 0.98 2.55 3.461(17) 154.8 .

_refine_diff_density_max         1.234
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.113


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15123
_database_code_depnum_ccdc_archive 'CCDC 1484725'
_audit_update_record             
;
2016-06-11 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
#_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic        ?
_chemical_name_common            '[(OEP)Fe(NO)]OTf'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 Fe N5 O, C F3 O3 S, 2(C H2 Cl2)'
_chemical_formula_sum            'C39 H48 Cl4 F3 Fe N5 O4 S'
_chemical_formula_weight         937.53

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   12.424(2)
_cell_length_b                   13.832(3)
_cell_length_c                   15.083(3)
_cell_angle_alpha                100.515(3)
_cell_angle_beta                 112.954(3)
_cell_angle_gamma                109.155(3)
_cell_volume                     2106.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.721
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
#_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91295
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.570
_diffrn_reflns_theta_max         27.753
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             9460
_reflns_number_gt                7049
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 The selected crystal was a 4-component twin.  The data 
 were effectively detwinned by both the integration and 
 scaling programs. 
  
 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       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015b)'
_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)+(0.0360P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9460
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.58588(2) 0.40175(2) 0.46143(2) 0.00924(7) Uani 1 1 d . . . . .
O1 O 0.63330(14) 0.25234(12) 0.35005(11) 0.0239(3) Uani 1 1 d . . . . .
N1 N 0.74113(14) 0.44586(12) 0.59685(11) 0.0105(3) Uani 1 1 d . . . . .
N2 N 0.47865(14) 0.29977(12) 0.50411(11) 0.0101(3) Uani 1 1 d . . . . .
N3 N 0.42120(14) 0.39304(12) 0.35433(11) 0.0104(3) Uani 1 1 d . . . . .
N4 N 0.68451(14) 0.53743(12) 0.44572(11) 0.0106(3) Uani 1 1 d . . . . .
N5 N 0.61076(14) 0.31379(12) 0.39294(11) 0.0122(3) Uani 1 1 d . . . . .
C1 C 0.86761(17) 0.52320(14) 0.63338(13) 0.0114(4) Uani 1 1 d . . . . .
C2 C 0.95757(18) 0.51883(15) 0.72660(14) 0.0126(4) Uani 1 1 d . . . . .
C3 C 0.88600(18) 0.43801(15) 0.74773(13) 0.0121(4) Uani 1 1 d . . . . .
C4 C 0.75338(18) 0.39206(15) 0.66675(13) 0.0113(4) Uani 1 1 d . . . . .
C5 C 0.65109(18) 0.30617(15) 0.65937(14) 0.0123(4) Uani 1 1 d . . . . .
H5 H 0.6700 0.2753 0.7116 0.015 Uiso 1 1 calc R U . . .
C6 C 0.52333(18) 0.26095(15) 0.58266(14) 0.0119(4) Uani 1 1 d . . . . .
C7 C 0.41897(18) 0.17019(15) 0.57677(14) 0.0126(4) Uani 1 1 d . . . . .
C8 C 0.30806(18) 0.15245(14) 0.49304(13) 0.0119(4) Uani 1 1 d . . . . .
C9 C 0.34585(18) 0.23231(14) 0.44831(13) 0.0112(4) Uani 1 1 d . . . . .
C10 C 0.26101(17) 0.24061(14) 0.36195(13) 0.0106(4) Uani 1 1 d . . . . .
H10 H 0.1714 0.1914 0.3313 0.013 Uiso 1 1 calc R U . . .
C11 C 0.29461(17) 0.31419(14) 0.31605(13) 0.0109(4) Uani 1 1 d . . . . .
C12 C 0.20575(18) 0.31957(15) 0.22342(13) 0.0113(4) Uani 1 1 d . . . . .
C13 C 0.27737(18) 0.40093(15) 0.20331(13) 0.0115(4) Uani 1 1 d . . . . .
C14 C 0.41023(18) 0.44555(15) 0.28359(13) 0.0112(4) Uani 1 1 d . . . . .
C15 C 0.51176(18) 0.53028(14) 0.29023(13) 0.0120(4) Uani 1 1 d . . . . .
H15 H 0.4923 0.5621 0.2387 0.014 Uiso 1 1 calc R U . . .
C16 C 0.63997(18) 0.57361(14) 0.36522(13) 0.0108(4) Uani 1 1 d . . . . .
C17 C 0.74420(18) 0.66336(14) 0.37010(14) 0.0120(4) Uani 1 1 d . . . . .
C18 C 0.85516(18) 0.68225(14) 0.45355(14) 0.0118(4) Uani 1 1 d . . . . .
C19 C 0.81739(17) 0.60342(14) 0.49977(13) 0.0103(4) Uani 1 1 d . . . . .
C20 C 0.90207(18) 0.59708(15) 0.58789(13) 0.0116(4) Uani 1 1 d . . . . .
H20 H 0.9913 0.6477 0.6199 0.014 Uiso 1 1 calc R U . . .
C21 C 1.10127(18) 0.59247(16) 0.78525(14) 0.0163(4) Uani 1 1 d . . . . .
H21A H 1.1374 0.5864 0.8541 0.020 Uiso 1 1 calc R U . . .
H21B H 1.1150 0.6692 0.7957 0.020 Uiso 1 1 calc R U . . .
C22 C 1.17668(19) 0.56709(17) 0.73240(16) 0.0231(5) Uani 1 1 d . . . . .
H22A H 1.1634 0.4911 0.7212 0.035 Uiso 1 1 d R U . . .
H22B H 1.2697 0.6166 0.7761 0.035 Uiso 1 1 d R U . . .
H22C H 1.1454 0.5773 0.6659 0.035 Uiso 1 1 d R U . . .
C23 C 0.93008(18) 0.40023(15) 0.83723(14) 0.0148(4) Uani 1 1 d . . . . .
H23A H 0.8699 0.3936 0.8661 0.018 Uiso 1 1 calc R U . . .
H23B H 1.0176 0.4568 0.8917 0.018 Uiso 1 1 calc R U . . .
C24 C 0.9359(2) 0.29058(16) 0.80954(15) 0.0209(5) Uani 1 1 d . . . . .
H24A H 0.8491 0.2335 0.7571 0.031 Uiso 1 1 d R U . . .
H24B H 0.9654 0.2713 0.8713 0.031 Uiso 1 1 d R U . . .
H24C H 0.9970 0.2967 0.7825 0.031 Uiso 1 1 d R U . . .
C25 C 0.43381(19) 0.10730(15) 0.64782(14) 0.0158(4) Uani 1 1 d . . . . .
H25A H 0.3492 0.0706 0.6456 0.019 Uiso 1 1 calc R U . . .
H25B H 0.4976 0.1592 0.7191 0.019 Uiso 1 1 calc R U . . .
C26 C 0.4789(2) 0.02134(18) 0.62121(17) 0.0280(5) Uani 1 1 d . . . . .
H26A H 0.4166 -0.0302 0.5505 0.042 Uiso 1 1 d R U . . .
H26B H 0.4841 -0.0185 0.6690 0.042 Uiso 1 1 d R U . . .
H26C H 0.5649 0.0575 0.6270 0.042 Uiso 1 1 d R U . . .
C27 C 0.17257(18) 0.06594(15) 0.45058(14) 0.0151(4) Uani 1 1 d . . . . .
H27A H 0.1102 0.0963 0.4223 0.018 Uiso 1 1 calc R U . . .
H27B H 0.1626 0.0447 0.5071 0.018 Uiso 1 1 calc R U . . .
C28 C 0.1395(2) -0.03570(16) 0.36602(15) 0.0213(5) Uani 1 1 d . . . . .
H28A H 0.1477 -0.0153 0.3093 0.032 Uiso 1 1 d R U . . .
H28B H 0.0499 -0.0898 0.3405 0.032 Uiso 1 1 d R U . . .
H28C H 0.1995 -0.0672 0.3940 0.032 Uiso 1 1 d R U . . .
C29 C 0.06233(18) 0.24594(15) 0.16061(14) 0.0152(4) Uani 1 1 d . . . . .
H29A H 0.0175 0.2877 0.1286 0.018 Uiso 1 1 calc R U . . .
H29B H 0.0291 0.2230 0.2069 0.018 Uiso 1 1 calc R U . . .
C30 C 0.0285(2) 0.14364(16) 0.07578(15) 0.0247(5) Uani 1 1 d . . . . .
H30A H 0.0632 0.1656 0.0306 0.037 Uiso 1 1 d R U . . .
H30B H -0.0663 0.1009 0.0353 0.037 Uiso 1 1 d R U . . .
H30C H 0.0671 0.0989 0.1072 0.037 Uiso 1 1 d R U . . .
C31 C 0.23371(18) 0.43827(15) 0.11376(13) 0.0143(4) Uani 1 1 d . . . . .
H31A H 0.2760 0.5194 0.1393 0.017 Uiso 1 1 calc R U . . .
H31B H 0.1384 0.4134 0.0822 0.017 Uiso 1 1 calc R U . . .
C32 C 0.2658(2) 0.39502(16) 0.03143(14) 0.0186(4) Uani 1 1 d . . . . .
H32A H 0.3603 0.4218 0.0614 0.028 Uiso 1 1 d R U . . .
H32B H 0.2337 0.4207 -0.0255 0.028 Uiso 1 1 d R U . . .
H32C H 0.2238 0.3147 0.0055 0.028 Uiso 1 1 d R U . . .
C33 C 0.72682(19) 0.71987(15) 0.29318(14) 0.0157(4) Uani 1 1 d . . . . .
H33A H 0.8012 0.7935 0.3247 0.019 Uiso 1 1 calc R U . . .
H33B H 0.6465 0.7297 0.2757 0.019 Uiso 1 1 calc R U . . .
C34 C 0.7177(2) 0.65654(17) 0.19488(15) 0.0234(5) Uani 1 1 d . . . . .
H34A H 0.7999 0.6520 0.2109 0.035 Uiso 1 1 d R U . . .
H34B H 0.7010 0.6943 0.1456 0.035 Uiso 1 1 d R U . . .
H34C H 0.6465 0.5825 0.1648 0.035 Uiso 1 1 d R U . . .
C35 C 0.99122(18) 0.76630(15) 0.49288(15) 0.0156(4) Uani 1 1 d . . . . .
H35A H 1.0325 0.8011 0.5686 0.019 Uiso 1 1 calc R U . . .
H35B H 0.9876 0.8240 0.4630 0.019 Uiso 1 1 calc R U . . .
C36 C 1.07658(19) 0.72068(17) 0.46785(16) 0.0225(5) Uani 1 1 d . . . . .
H36A H 1.0796 0.6625 0.4960 0.034 Uiso 1 1 d R U . . .
H36B H 1.1649 0.7795 0.4986 0.034 Uiso 1 1 d R U . . .
H36C H 1.0400 0.6907 0.3929 0.034 Uiso 1 1 d R U . . .
S1A S 0.72750(5) 0.07815(4) 0.19097(4) 0.01631(11) Uani 1 1 d . . . . .
F1A F 0.91189(15) 0.02083(14) 0.20083(14) 0.0612(5) Uani 1 1 d . . . . .
F2A F 0.84426(12) -0.01591(10) 0.30550(9) 0.0314(3) Uani 1 1 d . . . . .
F3A F 0.72626(15) -0.11378(11) 0.14582(10) 0.0465(4) Uani 1 1 d . . . . .
O1A O 0.61909(15) 0.02809(13) 0.20580(13) 0.0372(4) Uani 1 1 d . . . . .
O2A O 0.69688(19) 0.07320(14) 0.08864(11) 0.0428(5) Uani 1 1 d . . . . .
O3A O 0.82522(16) 0.18117(12) 0.26876(12) 0.0413(5) Uani 1 1 d . . . . .
C1A C 0.8060(2) -0.01193(17) 0.21128(16) 0.0225(5) Uani 1 1 d . . . . .
Cl1B Cl 0.42571(7) 0.22109(5) 0.11723(5) 0.04658(18) Uani 1 1 d . . . . .
C2B C 0.3751(2) 0.08729(18) 0.12039(17) 0.0305(5) Uani 1 1 d . . . . .
H2B1 H 0.3086 0.0342 0.0501 0.037 Uiso 1 1 calc R U . . .
H2B2 H 0.4504 0.0698 0.1431 0.037 Uiso 1 1 calc R U . . .
Cl3B Cl 0.30962(6) 0.07392(5) 0.20423(4) 0.03726(15) Uani 1 1 d . . . . .
Cl4B Cl 0.41038(6) 0.66939(5) 0.04347(5) 0.03578(15) Uani 1 1 d . . . . .
C5B C 0.3832(2) 0.78647(17) 0.03856(17) 0.0258(5) Uani 1 1 d . . . . .
H5B1 H 0.4658 0.8534 0.0851 0.031 Uiso 1 1 calc R U . . .
H5B2 H 0.3534 0.7872 -0.0324 0.031 Uiso 1 1 calc R U . . .
Cl6B Cl 0.26512(6) 0.78692(5) 0.07579(4) 0.03419(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 1.6371(15) . ?
Fe1 N2 1.9864(15) . ?
Fe1 N4 1.9899(15) . ?
Fe1 N1 1.9910(15) . ?
Fe1 N3 1.9998(15) . ?
O1 N5 1.1473(19) . ?
N1 C1 1.387(2) . ?
N1 C4 1.387(2) . ?
N2 C6 1.384(2) . ?
N2 C9 1.386(2) . ?
N3 C14 1.385(2) . ?
N3 C11 1.390(2) . ?
N4 C16 1.382(2) . ?
N4 C19 1.383(2) . ?
C1 C20 1.377(3) . ?
C1 C2 1.442(3) . ?
C2 C3 1.357(3) . ?
C2 C21 1.501(3) . ?
C3 C4 1.439(3) . ?
C3 C23 1.505(2) . ?
C4 C5 1.375(3) . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(3) . ?
C7 C8 1.364(3) . ?
C7 C25 1.493(3) . ?
C8 C9 1.440(2) . ?
C8 C27 1.494(2) . ?
C9 C10 1.373(2) . ?
C10 C11 1.376(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.437(2) . ?
C12 C13 1.352(3) . ?
C12 C29 1.500(2) . ?
C13 C14 1.439(2) . ?
C13 C31 1.501(2) . ?
C14 C15 1.365(3) . ?
C15 C16 1.377(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.435(3) . ?
C17 C18 1.358(3) . ?
C17 C33 1.500(2) . ?
C18 C19 1.446(2) . ?
C18 C35 1.496(3) . ?
C19 C20 1.376(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.527(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.531(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.525(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.526(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.526(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S1A O2A 1.4206(15) . ?
S1A O1A 1.4223(15) . ?
S1A O3A 1.4229(15) . ?
S1A C1A 1.816(2) . ?
F1A C1A 1.326(2) . ?
F2A C1A 1.330(2) . ?
F3A C1A 1.325(2) . ?
Cl1B C2B 1.765(2) . ?
C2B Cl3B 1.756(2) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
Cl4B C5B 1.768(2) . ?
C5B Cl6B 1.765(2) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 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
N5 Fe1 N2 98.61(7) . . ?
N5 Fe1 N4 99.50(7) . . ?
N2 Fe1 N4 161.89(6) . . ?
N5 Fe1 N1 97.91(7) . . ?
N2 Fe1 N1 88.92(6) . . ?
N4 Fe1 N1 88.25(6) . . ?
N5 Fe1 N3 101.14(7) . . ?
N2 Fe1 N3 88.14(6) . . ?
N4 Fe1 N3 88.72(6) . . ?
N1 Fe1 N3 160.95(6) . . ?
C1 N1 C4 103.69(14) . . ?
C1 N1 Fe1 127.77(12) . . ?
C4 N1 Fe1 127.44(12) . . ?
C6 N2 C9 104.15(14) . . ?
C6 N2 Fe1 126.81(12) . . ?
C9 N2 Fe1 127.36(12) . . ?
C14 N3 C11 103.72(14) . . ?
C14 N3 Fe1 126.57(12) . . ?
C11 N3 Fe1 127.75(12) . . ?
C16 N4 C19 104.13(14) . . ?
C16 N4 Fe1 126.99(12) . . ?
C19 N4 Fe1 127.68(12) . . ?
O1 N5 Fe1 176.15(15) . . ?
C20 C1 N1 124.08(17) . . ?
C20 C1 C2 124.33(17) . . ?
N1 C1 C2 111.56(15) . . ?
C3 C2 C1 106.43(16) . . ?
C3 C2 C21 129.16(17) . . ?
C1 C2 C21 124.41(17) . . ?
C2 C3 C4 106.83(16) . . ?
C2 C3 C23 128.89(17) . . ?
C4 C3 C23 124.27(16) . . ?
C5 C4 N1 123.96(17) . . ?
C5 C4 C3 124.59(17) . . ?
N1 C4 C3 111.45(15) . . ?
C4 C5 C6 125.61(17) . . ?
C4 C5 H5 117.2 . . ?
C6 C5 H5 117.2 . . ?
C5 C6 N2 124.33(16) . . ?
C5 C6 C7 124.08(17) . . ?
N2 C6 C7 111.55(16) . . ?
C8 C7 C6 106.44(16) . . ?
C8 C7 C25 128.13(17) . . ?
C6 C7 C25 125.39(17) . . ?
C7 C8 C9 106.69(16) . . ?
C7 C8 C27 128.44(17) . . ?
C9 C8 C27 124.84(16) . . ?
C10 C9 N2 124.57(16) . . ?
C10 C9 C8 124.26(17) . . ?
N2 C9 C8 111.17(16) . . ?
C9 C10 C11 125.57(17) . . ?
C9 C10 H10 117.2 . . ?
C11 C10 H10 117.2 . . ?
C10 C11 N3 123.41(16) . . ?
C10 C11 C12 125.17(17) . . ?
N3 C11 C12 111.42(15) . . ?
C13 C12 C11 106.64(16) . . ?
C13 C12 C29 127.43(17) . . ?
C11 C12 C29 125.91(16) . . ?
C12 C13 C14 106.93(16) . . ?
C12 C13 C31 128.68(17) . . ?
C14 C13 C31 124.34(16) . . ?
C15 C14 N3 124.45(17) . . ?
C15 C14 C13 124.26(17) . . ?
N3 C14 C13 111.28(15) . . ?
C14 C15 C16 125.54(17) . . ?
C14 C15 H15 117.2 . . ?
C16 C15 H15 117.2 . . ?
C15 C16 N4 124.56(16) . . ?
C15 C16 C17 123.99(17) . . ?
N4 C16 C17 111.45(16) . . ?
C18 C17 C16 106.88(16) . . ?
C18 C17 C33 129.06(17) . . ?
C16 C17 C33 124.05(17) . . ?
C17 C18 C19 106.32(16) . . ?
C17 C18 C35 128.56(17) . . ?
C19 C18 C35 125.11(17) . . ?
C20 C19 N4 124.36(16) . . ?
C20 C19 C18 124.39(17) . . ?
N4 C19 C18 111.21(16) . . ?
C19 C20 C1 125.15(17) . . ?
C19 C20 H20 117.4 . . ?
C1 C20 H20 117.4 . . ?
C2 C21 C22 114.18(16) . . ?
C2 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C2 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 114.04(15) . . ?
C3 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C3 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 113.35(16) . . ?
C7 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C7 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.44(16) . . ?
C8 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C8 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 113.26(16) . . ?
C12 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C12 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 113.00(16) . . ?
C13 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C13 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 112.62(16) . . ?
C17 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C17 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 114.11(15) . . ?
C18 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C18 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2A S1A O1A 115.57(11) . . ?
O2A S1A O3A 114.69(11) . . ?
O1A S1A O3A 114.94(11) . . ?
O2A S1A C1A 103.60(10) . . ?
O1A S1A C1A 102.19(9) . . ?
O3A S1A C1A 103.33(10) . . ?
F3A C1A F1A 108.02(19) . . ?
F3A C1A F2A 106.74(16) . . ?
F1A C1A F2A 106.09(18) . . ?
F3A C1A S1A 111.49(15) . . ?
F1A C1A S1A 112.06(14) . . ?
F2A C1A S1A 112.12(15) . . ?
Cl3B C2B Cl1B 111.51(12) . . ?
Cl3B C2B H2B1 109.3 . . ?
Cl1B C2B H2B1 109.3 . . ?
Cl3B C2B H2B2 109.3 . . ?
Cl1B C2B H2B2 109.3 . . ?
H2B1 C2B H2B2 108.0 . . ?
Cl6B C5B Cl4B 110.83(11) . . ?
Cl6B C5B H5B1 109.5 . . ?
Cl4B C5B H5B1 109.5 . . ?
Cl6B C5B H5B2 109.5 . . ?
Cl4B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 108.1 . . ?

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
C4 N1 C1 C20 -179.24(17) . . . . ?
Fe1 N1 C1 C20 12.1(3) . . . . ?
C4 N1 C1 C2 -1.09(19) . . . . ?
Fe1 N1 C1 C2 -169.72(12) . . . . ?
C20 C1 C2 C3 178.19(17) . . . . ?
N1 C1 C2 C3 0.1(2) . . . . ?
C20 C1 C2 C21 -1.5(3) . . . . ?
N1 C1 C2 C21 -179.60(16) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C21 C2 C3 C4 -179.39(18) . . . . ?
C1 C2 C3 C23 -178.53(17) . . . . ?
C21 C2 C3 C23 1.1(3) . . . . ?
C1 N1 C4 C5 -178.64(16) . . . . ?
Fe1 N1 C4 C5 -10.0(3) . . . . ?
C1 N1 C4 C3 1.72(19) . . . . ?
Fe1 N1 C4 C3 170.40(12) . . . . ?
C2 C3 C4 C5 178.60(17) . . . . ?
C23 C3 C4 C5 -1.9(3) . . . . ?
C2 C3 C4 N1 -1.8(2) . . . . ?
C23 C3 C4 N1 177.78(16) . . . . ?
N1 C4 C5 C6 0.3(3) . . . . ?
C3 C4 C5 C6 179.89(17) . . . . ?
C4 C5 C6 N2 -3.3(3) . . . . ?
C4 C5 C6 C7 179.26(17) . . . . ?
C9 N2 C6 C5 -178.18(17) . . . . ?
Fe1 N2 C6 C5 15.8(3) . . . . ?
C9 N2 C6 C7 -0.50(19) . . . . ?
Fe1 N2 C6 C7 -166.52(12) . . . . ?
C5 C6 C7 C8 177.85(17) . . . . ?
N2 C6 C7 C8 0.2(2) . . . . ?
C5 C6 C7 C25 -4.0(3) . . . . ?
N2 C6 C7 C25 178.27(16) . . . . ?
C6 C7 C8 C9 0.24(19) . . . . ?
C25 C7 C8 C9 -177.80(17) . . . . ?
C6 C7 C8 C27 178.20(17) . . . . ?
C25 C7 C8 C27 0.2(3) . . . . ?
C6 N2 C9 C10 -179.65(17) . . . . ?
Fe1 N2 C9 C10 -13.7(3) . . . . ?
C6 N2 C9 C8 0.65(19) . . . . ?
Fe1 N2 C9 C8 166.56(12) . . . . ?
C7 C8 C9 C10 179.72(17) . . . . ?
C27 C8 C9 C10 1.7(3) . . . . ?
C7 C8 C9 N2 -0.6(2) . . . . ?
C27 C8 C9 N2 -178.63(15) . . . . ?
N2 C9 C10 C11 2.0(3) . . . . ?
C8 C9 C10 C11 -178.33(17) . . . . ?
C9 C10 C11 N3 -2.0(3) . . . . ?
C9 C10 C11 C12 177.54(17) . . . . ?
C14 N3 C11 C10 178.42(16) . . . . ?
Fe1 N3 C11 C10 13.7(2) . . . . ?
C14 N3 C11 C12 -1.17(19) . . . . ?
Fe1 N3 C11 C12 -165.87(12) . . . . ?
C10 C11 C12 C13 -178.83(17) . . . . ?
N3 C11 C12 C13 0.8(2) . . . . ?
C10 C11 C12 C29 -0.6(3) . . . . ?
N3 C11 C12 C29 179.00(16) . . . . ?
C11 C12 C13 C14 -0.01(19) . . . . ?
C29 C12 C13 C14 -178.21(17) . . . . ?
C11 C12 C13 C31 177.61(17) . . . . ?
C29 C12 C13 C31 -0.6(3) . . . . ?
C11 N3 C14 C15 179.85(17) . . . . ?
Fe1 N3 C14 C15 -15.2(2) . . . . ?
C11 N3 C14 C13 1.17(19) . . . . ?
Fe1 N3 C14 C13 166.11(12) . . . . ?
C12 C13 C14 C15 -179.43(17) . . . . ?
C31 C13 C14 C15 2.8(3) . . . . ?
C12 C13 C14 N3 -0.7(2) . . . . ?
C31 C13 C14 N3 -178.49(16) . . . . ?
N3 C14 C15 C16 2.5(3) . . . . ?
C13 C14 C15 C16 -179.02(17) . . . . ?
C14 C15 C16 N4 -0.4(3) . . . . ?
C14 C15 C16 C17 -179.59(17) . . . . ?
C19 N4 C16 C15 179.53(17) . . . . ?
Fe1 N4 C16 C15 11.3(3) . . . . ?
C19 N4 C16 C17 -1.19(19) . . . . ?
Fe1 N4 C16 C17 -169.38(12) . . . . ?
C15 C16 C17 C18 -179.77(17) . . . . ?
N4 C16 C17 C18 0.9(2) . . . . ?
C15 C16 C17 C33 -1.1(3) . . . . ?
N4 C16 C17 C33 179.63(16) . . . . ?
C16 C17 C18 C19 -0.27(19) . . . . ?
C33 C17 C18 C19 -178.87(17) . . . . ?
C16 C17 C18 C35 179.63(17) . . . . ?
C33 C17 C18 C35 1.0(3) . . . . ?
C16 N4 C19 C20 179.16(17) . . . . ?
Fe1 N4 C19 C20 -12.8(2) . . . . ?
C16 N4 C19 C18 1.02(19) . . . . ?
Fe1 N4 C19 C18 169.09(11) . . . . ?
C17 C18 C19 C20 -178.62(17) . . . . ?
C35 C18 C19 C20 1.5(3) . . . . ?
C17 C18 C19 N4 -0.5(2) . . . . ?
C35 C18 C19 N4 179.63(16) . . . . ?
N4 C19 C20 C1 1.5(3) . . . . ?
C18 C19 C20 C1 179.42(17) . . . . ?
N1 C1 C20 C19 -1.2(3) . . . . ?
C2 C1 C20 C19 -179.11(17) . . . . ?
C3 C2 C21 C22 108.0(2) . . . . ?
C1 C2 C21 C22 -72.4(2) . . . . ?
C2 C3 C23 C24 -105.7(2) . . . . ?
C4 C3 C23 C24 74.9(2) . . . . ?
C8 C7 C25 C26 97.2(2) . . . . ?
C6 C7 C25 C26 -80.5(2) . . . . ?
C7 C8 C27 C28 -93.4(2) . . . . ?
C9 C8 C27 C28 84.2(2) . . . . ?
C13 C12 C29 C30 87.5(2) . . . . ?
C11 C12 C29 C30 -90.4(2) . . . . ?
C12 C13 C31 C32 -100.9(2) . . . . ?
C14 C13 C31 C32 76.3(2) . . . . ?
C18 C17 C33 C34 98.6(2) . . . . ?
C16 C17 C33 C34 -79.8(2) . . . . ?
C17 C18 C35 C36 -103.1(2) . . . . ?
C19 C18 C35 C36 76.8(2) . . . . ?
O2A S1A C1A F3A -61.60(17) . . . . ?
O1A S1A C1A F3A 58.83(16) . . . . ?
O3A S1A C1A F3A 178.46(15) . . . . ?
O2A S1A C1A F1A 59.61(18) . . . . ?
O1A S1A C1A F1A -179.96(16) . . . . ?
O3A S1A C1A F1A -60.32(18) . . . . ?
O2A S1A C1A F2A 178.79(15) . . . . ?
O1A S1A C1A F2A -60.78(17) . . . . ?
O3A S1A C1A F2A 58.85(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
C2B H2B1 O2A 0.99 2.30 3.100(3) 137.5 2_655
C2B H2B2 O1A 0.99 2.25 3.239(3) 175.3 .
C5B H5B1 O1A 0.99 2.34 3.294(3) 162.9 1_565
C5B H5B2 O2A 0.99 2.41 3.094(3) 125.6 2_665
C20 H20 O3A 0.95 2.38 3.257(2) 154.2 2_766

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.072


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
