# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_18305a
_database_code_depnum_ccdc_archive 'CCDC 2011046'
loop_
_audit_author_name
_audit_author_address
'Erwin G. Abucayon'
;University of Oklahoma
United States of America
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
#_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H74 Fe N8 O'
_chemical_formula_sum            'C56 H74 Fe N8 O'
_chemical_formula_weight         931.08

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'
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                   14.1052(13)
_cell_length_b                   14.6434(15)
_cell_length_c                   24.980(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.549(3)
_cell_angle_gamma                90
_cell_volume                     4970.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.93

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.352
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   'SADABS (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 Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72590
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         27.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11216
_reflns_number_gt                7946
_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       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (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)+(0.0330P)²+3.5800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11216
_refine_ls_number_parameters     611
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.67471(2) 0.72275(2) 0.63582(2) 0.01571(8) Uani 1 1 d D . . . .
O1 O 0.84388(12) 0.66614(12) 0.71101(7) 0.0221(5) Uani 0.901(4) 1 d D . P A 1
O1' O 0.5031(12) 0.6548(11) 0.5626(5) 0.035(5) Uani 0.099(4) 1 d D . P A 2
N1 N 0.66730(12) 0.85831(12) 0.62339(7) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.64819(12) 0.74050(11) 0.70933(7) 0.0146(4) Uani 1 1 d . . . . .
N3 N 0.66454(12) 0.58780(11) 0.64344(7) 0.0147(4) Uani 1 1 d . . . . .
N4 N 0.69312(12) 0.70639(11) 0.55945(7) 0.0150(4) Uani 1 1 d . . . . .
N5 N 0.52382(15) 0.71900(15) 0.59492(9) 0.0161(5) Uani 0.901(4) 1 d D . P A 1
H5A H 0.509166 0.772119 0.575556 0.019 Uiso 0.901(4) 1 calc R U P A 1
H5B H 0.514862 0.673238 0.569401 0.019 Uiso 0.901(4) 1 calc R U P A 1
N5' N 0.5426(3) 0.6990(16) 0.6079(5) 0.0161(5) Uani 0.099(4) 1 d D . P A 2
N6 N 0.22353(14) 0.67900(14) 0.70489(8) 0.0277(5) Uani 1 1 d . . . . .
N7 N 0.80710(15) 0.7140(3) 0.66747(12) 0.0137(5) Uani 0.901(4) 1 d D . P A 1
N7' N 0.8245(3) 0.702(3) 0.6748(10) 0.0137(5) Uani 0.099(4) 1 d D . P A 2
H7'1 H 0.841115 0.730681 0.708308 0.016 Uiso 0.099(4) 1 calc R U P A 2
H7'2 H 0.836654 0.641261 0.680584 0.016 Uiso 0.099(4) 1 calc R U P A 2
N8 N 1.09550(14) 0.80038(13) 0.55560(8) 0.0262(4) Uani 1 1 d . . . . .
C1 C 0.67899(15) 0.90616(14) 0.57798(8) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.66605(15) 1.00314(14) 0.58454(9) 0.0175(4) Uani 1 1 d . . . . .
C3 C 0.64466(15) 1.01418(14) 0.63422(9) 0.0175(4) Uani 1 1 d . . . . .
C4 C 0.64716(15) 0.92407(14) 0.65848(8) 0.0164(4) Uani 1 1 d . . . . .
C5 C 0.63414(14) 0.90693(14) 0.71051(8) 0.0168(4) Uani 1 1 d . . . . .
H5 H 0.622805 0.958048 0.731386 0.020 Uiso 1 1 calc R U . . .
C6 C 0.63620(14) 0.82173(14) 0.73475(8) 0.0149(4) Uani 1 1 d . . . . .
C7 C 0.62326(14) 0.80553(14) 0.78974(8) 0.0164(4) Uani 1 1 d . . . . .
C8 C 0.62704(14) 0.71355(15) 0.79712(8) 0.0171(4) Uani 1 1 d . . . . .
C9 C 0.64216(14) 0.67362(14) 0.74702(8) 0.0161(4) Uani 1 1 d . . . . .
C10 C 0.64460(14) 0.58066(14) 0.73738(9) 0.0169(4) Uani 1 1 d . . . . .
H10 H 0.641328 0.541068 0.766960 0.020 Uiso 1 1 calc R U . . .
C11 C 0.65134(14) 0.54052(14) 0.68864(8) 0.0159(4) Uani 1 1 d . . . . .
C12 C 0.64259(14) 0.44335(14) 0.67691(9) 0.0179(4) Uani 1 1 d . . . . .
C13 C 0.65193(14) 0.43213(14) 0.62455(9) 0.0158(4) Uani 1 1 d . . . . .
C14 C 0.66719(14) 0.52219(14) 0.60433(8) 0.0161(4) Uani 1 1 d . . . . .
C15 C 0.68592(14) 0.53972(14) 0.55354(9) 0.0169(4) Uani 1 1 d . . . . .
H15 H 0.688956 0.488591 0.530652 0.020 Uiso 1 1 calc R U . . .
C16 C 0.70056(14) 0.62491(14) 0.53324(8) 0.0155(4) Uani 1 1 d . . . . .
C17 C 0.72169(15) 0.64129(15) 0.48041(9) 0.0181(4) Uani 1 1 d . . . . .
C18 C 0.72640(15) 0.73316(15) 0.47468(8) 0.0173(4) Uani 1 1 d . . . . .
C19 C 0.70717(14) 0.77319(14) 0.52359(8) 0.0153(4) Uani 1 1 d . . . . .
C20 C 0.70014(15) 0.86593(14) 0.53236(8) 0.0177(4) Uani 1 1 d . . . . .
H20 H 0.710815 0.905704 0.504498 0.021 Uiso 1 1 calc R U . . .
C21 C 0.67796(16) 1.07509(14) 0.54371(9) 0.0206(5) Uani 1 1 d . . . . .
H21A H 0.738680 1.061779 0.532436 0.025 Uiso 1 1 calc R U . . .
H21B H 0.687108 1.134967 0.562812 0.025 Uiso 1 1 calc R U . . .
C22 C 0.59250(17) 1.08293(16) 0.49145(9) 0.0265(5) Uani 1 1 d . . . . .
H22A H 0.606324 1.131526 0.467635 0.040 Uiso 1 1 d R U . . .
H22B H 0.532014 1.097439 0.501894 0.040 Uiso 1 1 d R U . . .
H22C H 0.584227 1.024838 0.471246 0.040 Uiso 1 1 d R U . . .
C23 C 0.61823(16) 1.09992(14) 0.65970(9) 0.0214(5) Uani 1 1 d . . . . .
H23A H 0.645272 1.153075 0.644217 0.026 Uiso 1 1 calc R U . . .
H23B H 0.649055 1.098565 0.700268 0.026 Uiso 1 1 calc R U . . .
C24 C 0.50722(18) 1.11197(18) 0.64921(12) 0.0385(7) Uani 1 1 d . . . . .
H24A H 0.476883 1.118292 0.609218 0.058 Uiso 1 1 d R U . . .
H24B H 0.493899 1.166862 0.668432 0.058 Uiso 1 1 d R U . . .
H24C H 0.479640 1.058501 0.663241 0.058 Uiso 1 1 d R U . . .
C25 C 0.60558(15) 0.87863(15) 0.82832(9) 0.0191(5) Uani 1 1 d . . . . .
H25A H 0.638415 0.935573 0.821562 0.023 Uiso 1 1 calc R U . . .
H25B H 0.635976 0.859585 0.867162 0.023 Uiso 1 1 calc R U . . .
C26 C 0.49687(17) 0.89816(18) 0.82125(11) 0.0354(6) Uani 1 1 d . . . . .
H26A H 0.466342 0.917892 0.783018 0.053 Uiso 1 1 d R U . . .
H26B H 0.490042 0.946529 0.847073 0.053 Uiso 1 1 d R U . . .
H26C H 0.464259 0.842616 0.829132 0.053 Uiso 1 1 d R U . . .
C27 C 0.61279(17) 0.65902(16) 0.84541(9) 0.0242(5) Uani 1 1 d . . . . .
H27A H 0.625977 0.698722 0.878677 0.029 Uiso 1 1 calc R U . . .
H27B H 0.661126 0.608455 0.853406 0.029 Uiso 1 1 calc R U . . .
C28 C 0.50892(19) 0.61929(18) 0.83467(11) 0.0356(6) Uani 1 1 d . . . . .
H28A H 0.460599 0.668928 0.826207 0.053 Uiso 1 1 d R U . . .
H28B H 0.502911 0.586458 0.867788 0.053 Uiso 1 1 d R U . . .
H28C H 0.496796 0.577051 0.803122 0.053 Uiso 1 1 d R U . . .
C29 C 0.62135(15) 0.37244(15) 0.71558(9) 0.0193(5) Uani 1 1 d . . . . .
H29A H 0.660766 0.386046 0.753904 0.023 Uiso 1 1 calc R U . . .
H29B H 0.642099 0.311913 0.705150 0.023 Uiso 1 1 calc R U . . .
C30 C 0.51247(16) 0.36825(17) 0.71452(10) 0.0279(5) Uani 1 1 d . . . . .
H30A H 0.491953 0.427333 0.726072 0.042 Uiso 1 1 d R U . . .
H30B H 0.502686 0.320558 0.740045 0.042 Uiso 1 1 d R U . . .
H30C H 0.473031 0.354135 0.676763 0.042 Uiso 1 1 d R U . . .
C31 C 0.64527(15) 0.34512(14) 0.59201(9) 0.0196(5) Uani 1 1 d . . . . .
H31A H 0.670487 0.294128 0.617941 0.024 Uiso 1 1 calc R U . . .
H31B H 0.687696 0.350143 0.566352 0.024 Uiso 1 1 calc R U . . .
C32 C 0.54061(19) 0.32341(19) 0.55862(11) 0.0403(7) Uani 1 1 d . . . . .
H32A H 0.515405 0.373411 0.532630 0.060 Uiso 1 1 d R U . . .
H32B H 0.498682 0.316188 0.583916 0.060 Uiso 1 1 d R U . . .
H32C H 0.540342 0.266630 0.537814 0.060 Uiso 1 1 d R U . . .
C33 C 0.73652(17) 0.56866(15) 0.44097(9) 0.0247(5) Uani 1 1 d . . . . .
H33A H 0.709313 0.590536 0.402400 0.030 Uiso 1 1 calc R U . . .
H33B H 0.699123 0.513522 0.445894 0.030 Uiso 1 1 calc R U . . .
C34 C 0.8438(2) 0.54263(19) 0.44911(13) 0.0476(8) Uani 1 1 d . . . . .
H34A H 0.847941 0.489906 0.425669 0.071 Uiso 1 1 d R U . . .
H34B H 0.873296 0.526955 0.488178 0.071 Uiso 1 1 d R U . . .
H34C H 0.879460 0.594248 0.438743 0.071 Uiso 1 1 d R U . . .
C35 C 0.74876(17) 0.78540(16) 0.42799(9) 0.0254(5) Uani 1 1 d . . . . .
H35A H 0.711569 0.843533 0.422802 0.030 Uiso 1 1 calc R U . . .
H35B H 0.726190 0.749609 0.393270 0.030 Uiso 1 1 calc R U . . .
C36 C 0.8576(2) 0.8061(2) 0.43821(14) 0.0529(9) Uani 1 1 d . . . . .
H36A H 0.894489 0.748785 0.441399 0.079 Uiso 1 1 d R U . . .
H36B H 0.880560 0.841127 0.472710 0.079 Uiso 1 1 d R U . . .
H36C H 0.867996 0.841903 0.407109 0.079 Uiso 1 1 d R U . . .
C37 C 0.45048(14) 0.70677(15) 0.62542(8) 0.0184(4) Uani 1 1 d D . . . .
C38 C 0.41758(15) 0.62096(15) 0.63542(9) 0.0215(5) Uani 1 1 d . . . . .
H38 H 0.444372 0.568298 0.622712 0.026 Uiso 1 1 calc R U . . .
C39 C 0.34583(16) 0.61090(15) 0.66384(9) 0.0233(5) Uani 1 1 d . . . . .
H39 H 0.325587 0.551319 0.671039 0.028 Uiso 1 1 calc R U . . .
C40 C 0.30264(15) 0.68731(16) 0.68214(9) 0.0206(5) Uani 1 1 d . . . . .
C41 C 0.34144(15) 0.77345(15) 0.67427(9) 0.0209(5) Uani 1 1 d . . . . .
H41 H 0.317636 0.826439 0.688383 0.025 Uiso 1 1 calc R U . . .
C42 C 0.41363(15) 0.78237(15) 0.64635(9) 0.0193(4) Uani 1 1 d . . . . .
H42 H 0.438200 0.841326 0.641502 0.023 Uiso 1 1 calc R U . . .
C43 C 0.18572(17) 0.59010(18) 0.71537(11) 0.0331(6) Uani 1 1 d . . . . .
H43A H 0.187133 0.548777 0.684221 0.040 Uiso 1 1 calc R U . . .
H43B H 0.116141 0.597225 0.715811 0.040 Uiso 1 1 calc R U . . .
C44 C 0.2421(2) 0.5454(2) 0.76945(12) 0.0496(8) Uani 1 1 d . . . . .
H44A H 0.212381 0.486144 0.773308 0.074 Uiso 1 1 d R U . . .
H44B H 0.239452 0.584766 0.800752 0.074 Uiso 1 1 d R U . . .
H44C H 0.310838 0.536542 0.769166 0.074 Uiso 1 1 d R U . . .
C45 C 0.17716(16) 0.75966(18) 0.72048(10) 0.0310(6) Uani 1 1 d . . . . .
H45A H 0.108541 0.744354 0.719932 0.037 Uiso 1 1 calc R U . . .
H45B H 0.174650 0.807782 0.692294 0.037 Uiso 1 1 calc R U . . .
C46 C 0.2290(2) 0.7975(2) 0.77722(11) 0.0428(7) Uani 1 1 d . . . . .
H46A H 0.297234 0.812616 0.778323 0.064 Uiso 1 1 d R U . . .
H46B H 0.228466 0.751683 0.805715 0.064 Uiso 1 1 d R U . . .
H46C H 0.195020 0.852694 0.784312 0.064 Uiso 1 1 d R U . . .
C47 C 0.88289(14) 0.73803(14) 0.63982(8) 0.0158(4) Uani 1 1 d D . . . .
C48 C 0.93465(15) 0.66865(15) 0.62232(9) 0.0189(4) Uani 1 1 d . . . . .
H48 H 0.922416 0.606809 0.629837 0.023 Uiso 1 1 calc R U . . .
C49 C 1.00369(16) 0.68889(15) 0.59410(9) 0.0210(5) Uani 1 1 d . . . . .
H49 H 1.037150 0.640583 0.581468 0.025 Uiso 1 1 calc R U . . .
C50 C 1.02542(15) 0.77987(16) 0.58369(9) 0.0196(4) Uani 1 1 d . . . . .
C51 C 0.97388(15) 0.84896(15) 0.60304(9) 0.0212(5) Uani 1 1 d . . . . .
H51 H 0.988304 0.911093 0.597594 0.025 Uiso 1 1 calc R U . . .
C52 C 0.90230(15) 0.82826(15) 0.62995(9) 0.0194(5) Uani 1 1 d . . . . .
H52 H 0.866678 0.875931 0.641584 0.023 Uiso 1 1 calc R U . . .
C53 C 1.15946(17) 0.73064(17) 0.54260(10) 0.0290(5) Uani 1 1 d . . . . .
H53A H 1.172611 0.683678 0.572182 0.035 Uiso 1 1 calc R U . . .
H53B H 1.223143 0.758952 0.542477 0.035 Uiso 1 1 calc R U . . .
C54 C 1.1163(2) 0.6844(2) 0.48676(10) 0.0387(7) Uani 1 1 d . . . . .
H54A H 1.099758 0.730830 0.457456 0.058 Uiso 1 1 d R U . . .
H54B H 1.056649 0.650911 0.487802 0.058 Uiso 1 1 d R U . . .
H54C H 1.164586 0.641841 0.479074 0.058 Uiso 1 1 d R U . . .
C55 C 1.10612(18) 0.89197(18) 0.53587(11) 0.0344(6) Uani 1 1 d . . . . .
H55A H 1.042208 0.924072 0.528973 0.041 Uiso 1 1 calc R U . . .
H55B H 1.123571 0.888023 0.500104 0.041 Uiso 1 1 calc R U . . .
C56 C 1.1841(2) 0.94728(19) 0.57666(13) 0.0455(7) Uani 1 1 d . . . . .
H56A H 1.246686 0.913971 0.585597 0.068 Uiso 1 1 d R U . . .
H56B H 1.163689 0.957315 0.610720 0.068 Uiso 1 1 d R U . . .
H56C H 1.192415 1.006306 0.559974 0.068 Uiso 1 1 d R U . . .


_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 1.827(2) . ?
Fe1 N5' 1.840(4) . ?
Fe1 N2 1.9868(17) . ?
Fe1 N3 1.9942(17) . ?
Fe1 N1 2.0075(18) . ?
Fe1 N4 2.0075(17) . ?
Fe1 N7' 2.098(4) . ?
Fe1 N5 2.100(2) . ?
O1 N7 1.281(3) . ?
O1' N5' 1.293(5) . ?
N1 C1 1.380(3) . ?
N1 C4 1.382(3) . ?
N2 C9 1.377(3) . ?
N2 C6 1.380(3) . ?
N3 C14 1.378(3) . ?
N3 C11 1.379(3) . ?
N4 C19 1.376(3) . ?
N4 C16 1.378(3) . ?
N5 C37 1.451(3) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5' C37 1.482(5) . ?
N6 C40 1.387(3) . ?
N6 C45 1.453(3) . ?
N6 C43 1.457(3) . ?
N7 C47 1.463(3) . ?
N7' C47 1.451(5) . ?
N7' H7'1 0.9100 . ?
N7' H7'2 0.9100 . ?
N8 C50 1.390(3) . ?
N8 C55 1.450(3) . ?
N8 C53 1.456(3) . ?
C1 C20 1.384(3) . ?
C1 C2 1.447(3) . ?
C2 C3 1.363(3) . ?
C2 C21 1.507(3) . ?
C3 C4 1.448(3) . ?
C3 C23 1.499(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(3) . ?
C7 C8 1.358(3) . ?
C7 C25 1.505(3) . ?
C8 C9 1.448(3) . ?
C8 C27 1.504(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.451(3) . ?
C12 C13 1.359(3) . ?
C12 C29 1.502(3) . ?
C13 C14 1.449(3) . ?
C13 C31 1.501(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.449(3) . ?
C17 C18 1.356(3) . ?
C17 C33 1.502(3) . ?
C18 C19 1.445(3) . ?
C18 C35 1.497(3) . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.525(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.527(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.523(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.532(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.530(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.522(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.521(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.518(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.384(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.408(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.410(3) . ?
C41 C42 1.386(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.520(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.515(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.385(3) . ?
C47 C48 1.388(3) . ?
C48 C49 1.379(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.407(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.405(3) . ?
C51 C52 1.388(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.523(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.518(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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 N2 91.89(11) . . ?
N5' Fe1 N2 87.3(3) . . ?
N7 Fe1 N3 88.89(13) . . ?
N5' Fe1 N3 76.0(8) . . ?
N2 Fe1 N3 90.30(7) . . ?
N7 Fe1 N1 98.10(13) . . ?
N5' Fe1 N1 97.1(8) . . ?
N2 Fe1 N1 89.93(7) . . ?
N3 Fe1 N1 172.99(7) . . ?
N7 Fe1 N4 91.45(11) . . ?
N5' Fe1 N4 89.6(3) . . ?
N2 Fe1 N4 176.63(7) . . ?
N3 Fe1 N4 90.19(7) . . ?
N1 Fe1 N4 89.18(7) . . ?
N5' Fe1 N7' 160.1(14) . . ?
N2 Fe1 N7' 90.4(8) . . ?
N3 Fe1 N7' 84.3(12) . . ?
N1 Fe1 N7' 102.7(12) . . ?
N4 Fe1 N7' 93.0(8) . . ?
N7 Fe1 N5 173.60(16) . . ?
N2 Fe1 N5 92.05(7) . . ?
N3 Fe1 N5 86.05(8) . . ?
N1 Fe1 N5 86.94(8) . . ?
N4 Fe1 N5 84.66(7) . . ?
C1 N1 C4 104.93(17) . . ?
C1 N1 Fe1 128.05(14) . . ?
C4 N1 Fe1 127.01(14) . . ?
C9 N2 C6 105.12(16) . . ?
C9 N2 Fe1 126.90(14) . . ?
C6 N2 Fe1 127.92(14) . . ?
C14 N3 C11 105.42(17) . . ?
C14 N3 Fe1 127.37(14) . . ?
C11 N3 Fe1 127.20(14) . . ?
C19 N4 C16 105.28(17) . . ?
C19 N4 Fe1 127.71(14) . . ?
C16 N4 Fe1 126.90(14) . . ?
C37 N5 Fe1 121.33(15) . . ?
C37 N5 H5A 107.0 . . ?
Fe1 N5 H5A 107.0 . . ?
C37 N5 H5B 107.0 . . ?
Fe1 N5 H5B 107.0 . . ?
H5A N5 H5B 106.7 . . ?
O1' N5' C37 95.3(8) . . ?
O1' N5' Fe1 125.5(9) . . ?
C37 N5' Fe1 138.8(5) . . ?
C40 N6 C45 120.5(2) . . ?
C40 N6 C43 121.7(2) . . ?
C45 N6 C43 117.75(19) . . ?
O1 N7 C47 110.59(18) . . ?
O1 N7 Fe1 122.69(16) . . ?
C47 N7 Fe1 124.78(16) . . ?
C47 N7' Fe1 109.4(3) . . ?
C47 N7' H7'1 109.8 . . ?
Fe1 N7' H7'1 109.8 . . ?
C47 N7' H7'2 109.8 . . ?
Fe1 N7' H7'2 109.8 . . ?
H7'1 N7' H7'2 108.2 . . ?
C50 N8 C55 121.58(19) . . ?
C50 N8 C53 121.88(19) . . ?
C55 N8 C53 116.50(19) . . ?
N1 C1 C20 124.06(19) . . ?
N1 C1 C2 111.02(18) . . ?
C20 C1 C2 124.92(19) . . ?
C3 C2 C1 106.55(18) . . ?
C3 C2 C21 128.71(19) . . ?
C1 C2 C21 124.71(19) . . ?
C2 C3 C4 106.64(18) . . ?
C2 C3 C23 128.8(2) . . ?
C4 C3 C23 124.49(19) . . ?
N1 C4 C5 124.82(19) . . ?
N1 C4 C3 110.83(18) . . ?
C5 C4 C3 124.32(19) . . ?
C4 C5 C6 125.6(2) . . ?
C4 C5 H5 117.2 . . ?
C6 C5 H5 117.2 . . ?
N2 C6 C5 124.52(19) . . ?
N2 C6 C7 110.86(18) . . ?
C5 C6 C7 124.60(19) . . ?
C8 C7 C6 106.25(18) . . ?
C8 C7 C25 128.72(19) . . ?
C6 C7 C25 124.99(19) . . ?
C7 C8 C9 107.02(18) . . ?
C7 C8 C27 128.8(2) . . ?
C9 C8 C27 124.1(2) . . ?
N2 C9 C10 124.85(19) . . ?
N2 C9 C8 110.75(18) . . ?
C10 C9 C8 124.31(19) . . ?
C11 C10 C9 125.73(19) . . ?
C11 C10 H10 117.1 . . ?
C9 C10 H10 117.1 . . ?
C10 C11 N3 124.45(19) . . ?
C10 C11 C12 125.05(19) . . ?
N3 C11 C12 110.47(18) . . ?
C13 C12 C11 106.73(18) . . ?
C13 C12 C29 128.5(2) . . ?
C11 C12 C29 124.66(19) . . ?
C12 C13 C14 106.70(18) . . ?
C12 C13 C31 128.00(19) . . ?
C14 C13 C31 125.28(19) . . ?
N3 C14 C15 124.57(19) . . ?
N3 C14 C13 110.64(18) . . ?
C15 C14 C13 124.73(19) . . ?
C16 C15 C14 125.9(2) . . ?
C16 C15 H15 117.1 . . ?
C14 C15 H15 117.1 . . ?
N4 C16 C15 124.66(19) . . ?
N4 C16 C17 110.48(18) . . ?
C15 C16 C17 124.81(19) . . ?
C18 C17 C16 106.75(18) . . ?
C18 C17 C33 127.85(19) . . ?
C16 C17 C33 125.39(19) . . ?
C17 C18 C19 106.71(18) . . ?
C17 C18 C35 128.0(2) . . ?
C19 C18 C35 125.29(19) . . ?
N4 C19 C20 124.45(19) . . ?
N4 C19 C18 110.76(18) . . ?
C20 C19 C18 124.75(19) . . ?
C19 C20 C1 126.1(2) . . ?
C19 C20 H20 117.0 . . ?
C1 C20 H20 117.0 . . ?
C2 C21 C22 115.21(18) . . ?
C2 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C2 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
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 112.59(19) . . ?
C3 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C3 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
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 113.19(18) . . ?
C7 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C7 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.84(19) . . ?
C8 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C8 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
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 112.89(18) . . ?
C12 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C12 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
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 112.64(18) . . ?
C13 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C13 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
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 113.5(2) . . ?
C17 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C17 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 112.7(2) . . ?
C18 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C18 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
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 . . ?
C42 C37 C38 118.7(2) . . ?
C42 C37 N5 119.5(2) . . ?
C38 C37 N5 121.8(2) . . ?
C42 C37 N5' 128.4(8) . . ?
C38 C37 N5' 110.2(9) . . ?
C37 C38 C39 120.9(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 121.3(2) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
N6 C40 C39 121.9(2) . . ?
N6 C40 C41 121.4(2) . . ?
C39 C40 C41 116.63(19) . . ?
C42 C41 C40 121.3(2) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C37 C42 C41 121.0(2) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
N6 C43 C44 114.5(2) . . ?
N6 C43 H43A 108.6 . . ?
C44 C43 H43A 108.6 . . ?
N6 C43 H43B 108.6 . . ?
C44 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 C46 114.1(2) . . ?
N6 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
N6 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 119.77(19) . . ?
C52 C47 N7' 129(2) . . ?
C48 C47 N7' 110.8(19) . . ?
C52 C47 N7 121.2(2) . . ?
C48 C47 N7 119.0(2) . . ?
C49 C48 C47 120.4(2) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 121.1(2) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
N8 C50 C51 121.4(2) . . ?
N8 C50 C49 121.2(2) . . ?
C51 C50 C49 117.38(19) . . ?
C52 C51 C50 121.3(2) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C47 C52 C51 119.9(2) . . ?
C47 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
N8 C53 C54 113.4(2) . . ?
N8 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
N8 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C55 C56 112.8(2) . . ?
N8 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
N8 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.4 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
N2 Fe1 N5' O1' -159(2) . . . . ?
N3 Fe1 N5' O1' -68(2) . . . . ?
N1 Fe1 N5' O1' 111(2) . . . . ?
N4 Fe1 N5' O1' 22(2) . . . . ?
N7' Fe1 N5' O1' -76(4) . . . . ?
N2 Fe1 N5' C37 12(2) . . . . ?
N3 Fe1 N5' C37 103(2) . . . . ?
N1 Fe1 N5' C37 -78(2) . . . . ?
N4 Fe1 N5' C37 -167(2) . . . . ?
N7' Fe1 N5' C37 95(4) . . . . ?
N2 Fe1 N7 O1 44.8(4) . . . . ?
N3 Fe1 N7 O1 -45.5(3) . . . . ?
N1 Fe1 N7 O1 135.0(3) . . . . ?
N4 Fe1 N7 O1 -135.7(3) . . . . ?
N2 Fe1 N7 C47 -152.6(3) . . . . ?
N3 Fe1 N7 C47 117.1(3) . . . . ?
N1 Fe1 N7 C47 -62.4(3) . . . . ?
N4 Fe1 N7 C47 27.0(3) . . . . ?
C4 N1 C1 C20 -179.9(2) . . . . ?
Fe1 N1 C1 C20 -1.1(3) . . . . ?
C4 N1 C1 C2 0.0(2) . . . . ?
Fe1 N1 C1 C2 178.79(13) . . . . ?
N1 C1 C2 C3 -1.0(2) . . . . ?
C20 C1 C2 C3 178.9(2) . . . . ?
N1 C1 C2 C21 177.36(18) . . . . ?
C20 C1 C2 C21 -2.7(3) . . . . ?
C1 C2 C3 C4 1.5(2) . . . . ?
C21 C2 C3 C4 -176.77(19) . . . . ?
C1 C2 C3 C23 -175.7(2) . . . . ?
C21 C2 C3 C23 6.1(4) . . . . ?
C1 N1 C4 C5 -177.2(2) . . . . ?
Fe1 N1 C4 C5 4.0(3) . . . . ?
C1 N1 C4 C3 0.9(2) . . . . ?
Fe1 N1 C4 C3 -177.88(13) . . . . ?
C2 C3 C4 N1 -1.6(2) . . . . ?
C23 C3 C4 N1 175.77(18) . . . . ?
C2 C3 C4 C5 176.6(2) . . . . ?
C23 C3 C4 C5 -6.1(3) . . . . ?
N1 C4 C5 C6 -2.1(3) . . . . ?
C3 C4 C5 C6 -180.0(2) . . . . ?
C9 N2 C6 C5 -177.86(19) . . . . ?
Fe1 N2 C6 C5 4.7(3) . . . . ?
C9 N2 C6 C7 0.5(2) . . . . ?
Fe1 N2 C6 C7 -176.90(13) . . . . ?
C4 C5 C6 N2 -2.5(3) . . . . ?
C4 C5 C6 C7 179.4(2) . . . . ?
N2 C6 C7 C8 -0.3(2) . . . . ?
C5 C6 C7 C8 178.06(19) . . . . ?
N2 C6 C7 C25 -178.26(18) . . . . ?
C5 C6 C7 C25 0.1(3) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
C25 C7 C8 C9 177.83(19) . . . . ?
C6 C7 C8 C27 -176.6(2) . . . . ?
C25 C7 C8 C27 1.2(4) . . . . ?
C6 N2 C9 C10 176.09(19) . . . . ?
Fe1 N2 C9 C10 -6.5(3) . . . . ?
C6 N2 C9 C8 -0.5(2) . . . . ?
Fe1 N2 C9 C8 176.93(13) . . . . ?
C7 C8 C9 N2 0.3(2) . . . . ?
C27 C8 C9 N2 177.13(18) . . . . ?
C7 C8 C9 C10 -176.29(19) . . . . ?
C27 C8 C9 C10 0.5(3) . . . . ?
N2 C9 C10 C11 -1.4(3) . . . . ?
C8 C9 C10 C11 174.76(19) . . . . ?
C9 C10 C11 N3 5.4(3) . . . . ?
C9 C10 C11 C12 -172.6(2) . . . . ?
C14 N3 C11 C10 -179.99(19) . . . . ?
Fe1 N3 C11 C10 -1.2(3) . . . . ?
C14 N3 C11 C12 -1.7(2) . . . . ?
Fe1 N3 C11 C12 177.07(13) . . . . ?
C10 C11 C12 C13 179.04(19) . . . . ?
N3 C11 C12 C13 0.8(2) . . . . ?
C10 C11 C12 C29 2.2(3) . . . . ?
N3 C11 C12 C29 -176.01(18) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C29 C12 C13 C14 177.10(19) . . . . ?
C11 C12 C13 C31 -177.92(19) . . . . ?
C29 C12 C13 C31 -1.3(4) . . . . ?
C11 N3 C14 C15 -175.52(19) . . . . ?
Fe1 N3 C14 C15 5.7(3) . . . . ?
C11 N3 C14 C13 2.0(2) . . . . ?
Fe1 N3 C14 C13 -176.77(13) . . . . ?
C12 C13 C14 N3 -1.6(2) . . . . ?
C31 C13 C14 N3 176.84(18) . . . . ?
C12 C13 C14 C15 175.97(19) . . . . ?
C31 C13 C14 C15 -5.6(3) . . . . ?
N3 C14 C15 C16 -2.9(3) . . . . ?
C13 C14 C15 C16 179.87(19) . . . . ?
C19 N4 C16 C15 -176.38(19) . . . . ?
Fe1 N4 C16 C15 7.3(3) . . . . ?
C19 N4 C16 C17 1.2(2) . . . . ?
Fe1 N4 C16 C17 -175.16(13) . . . . ?
C14 C15 C16 N4 -3.9(3) . . . . ?
C14 C15 C16 C17 178.9(2) . . . . ?
N4 C16 C17 C18 -0.4(2) . . . . ?
C15 C16 C17 C18 177.21(19) . . . . ?
N4 C16 C17 C33 178.85(19) . . . . ?
C15 C16 C17 C33 -3.6(3) . . . . ?
C16 C17 C18 C19 -0.6(2) . . . . ?
C33 C17 C18 C19 -179.8(2) . . . . ?
C16 C17 C18 C35 178.4(2) . . . . ?
C33 C17 C18 C35 -0.8(4) . . . . ?
C16 N4 C19 C20 176.20(19) . . . . ?
Fe1 N4 C19 C20 -7.5(3) . . . . ?
C16 N4 C19 C18 -1.6(2) . . . . ?
Fe1 N4 C19 C18 174.73(13) . . . . ?
C17 C18 C19 N4 1.4(2) . . . . ?
C35 C18 C19 N4 -177.61(19) . . . . ?
C17 C18 C19 C20 -176.37(19) . . . . ?
C35 C18 C19 C20 4.6(3) . . . . ?
N4 C19 C20 C1 0.5(3) . . . . ?
C18 C19 C20 C1 178.0(2) . . . . ?
N1 C1 C20 C19 3.9(3) . . . . ?
C2 C1 C20 C19 -176.0(2) . . . . ?
C3 C2 C21 C22 -105.3(3) . . . . ?
C1 C2 C21 C22 76.7(3) . . . . ?
C2 C3 C23 C24 96.7(3) . . . . ?
C4 C3 C23 C24 -80.0(3) . . . . ?
C8 C7 C25 C26 -86.6(3) . . . . ?
C6 C7 C25 C26 90.9(3) . . . . ?
C7 C8 C27 C28 98.7(3) . . . . ?
C9 C8 C27 C28 -77.4(3) . . . . ?
C13 C12 C29 C30 -97.3(3) . . . . ?
C11 C12 C29 C30 78.8(3) . . . . ?
C12 C13 C31 C32 88.9(3) . . . . ?
C14 C13 C31 C32 -89.2(3) . . . . ?
C18 C17 C33 C34 85.5(3) . . . . ?
C16 C17 C33 C34 -93.6(3) . . . . ?
C17 C18 C35 C36 -91.5(3) . . . . ?
C19 C18 C35 C36 87.3(3) . . . . ?
Fe1 N5 C37 C42 88.0(2) . . . . ?
Fe1 N5 C37 C38 -90.5(2) . . . . ?
O1' N5' C37 C42 -135.5(11) . . . . ?
Fe1 N5' C37 C42 52(3) . . . . ?
O1' N5' C37 C38 63.7(16) . . . . ?
Fe1 N5' C37 C38 -109(2) . . . . ?
C42 C37 C38 C39 2.8(3) . . . . ?
N5 C37 C38 C39 -178.8(2) . . . . ?
N5' C37 C38 C39 165.6(5) . . . . ?
C37 C38 C39 C40 1.6(3) . . . . ?
C45 N6 C40 C39 -176.5(2) . . . . ?
C43 N6 C40 C39 5.1(3) . . . . ?
C45 N6 C40 C41 1.1(3) . . . . ?
C43 N6 C40 C41 -177.3(2) . . . . ?
C38 C39 C40 N6 172.6(2) . . . . ?
C38 C39 C40 C41 -5.1(3) . . . . ?
N6 C40 C41 C42 -173.2(2) . . . . ?
C39 C40 C41 C42 4.5(3) . . . . ?
C38 C37 C42 C41 -3.4(3) . . . . ?
N5 C37 C42 C41 178.09(19) . . . . ?
N5' C37 C42 C41 -162.7(8) . . . . ?
C40 C41 C42 C37 -0.3(3) . . . . ?
C40 N6 C43 C44 82.4(3) . . . . ?
C45 N6 C43 C44 -96.0(3) . . . . ?
C40 N6 C45 C46 -83.0(3) . . . . ?
C43 N6 C45 C46 95.5(3) . . . . ?
Fe1 N7' C47 C52 74(3) . . . . ?
Fe1 N7' C47 C48 -116.4(19) . . . . ?
O1 N7 C47 C52 -123.1(3) . . . . ?
Fe1 N7 C47 C52 72.5(4) . . . . ?
O1 N7 C47 C48 58.2(4) . . . . ?
Fe1 N7 C47 C48 -106.2(3) . . . . ?
C52 C47 C48 C49 -1.4(3) . . . . ?
N7' C47 C48 C49 -172.3(10) . . . . ?
N7 C47 C48 C49 177.3(2) . . . . ?
C47 C48 C49 C50 1.8(3) . . . . ?
C55 N8 C50 C51 -11.6(3) . . . . ?
C53 N8 C50 C51 170.8(2) . . . . ?
C55 N8 C50 C49 168.7(2) . . . . ?
C53 N8 C50 C49 -8.9(3) . . . . ?
C48 C49 C50 N8 179.5(2) . . . . ?
C48 C49 C50 C51 -0.2(3) . . . . ?
N8 C50 C51 C52 178.5(2) . . . . ?
C49 C50 C51 C52 -1.8(3) . . . . ?
C48 C47 C52 C51 -0.5(3) . . . . ?
N7' C47 C52 C51 168.6(8) . . . . ?
N7 C47 C52 C51 -179.3(2) . . . . ?
C50 C51 C52 C47 2.2(3) . . . . ?
C50 N8 C53 C54 89.5(3) . . . . ?
C55 N8 C53 C54 -88.3(3) . . . . ?
C50 N8 C55 C56 94.3(3) . . . . ?
C53 N8 C55 C56 -87.9(3) . . . . ?

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.061



_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_15160a
_database_code_depnum_ccdc_archive 'CCDC 2011047'
loop_
_audit_author_name
_audit_author_address
'Douglas R. Powell'
;University of Oklahoma
United States of America
;
_audit_update_record             
;
2020-06-20 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
#_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic        '[OEPFe(Et2NC6H4NO]SbF6'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 Fe N6 O, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C47 H60 Cl2 F6 Fe N6 O Sb'
_chemical_formula_weight         1087.51

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'
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'
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                   13.2553(8)
_cell_length_b                   13.6557(8)
_cell_length_c                   15.0672(9)
_cell_angle_alpha                79.6981(10)
_cell_angle_beta                 77.0265(10)
_cell_angle_gamma                64.4348(9)
_cell_volume                     2387.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      29.22

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             1114
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.048
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3728
_exptl_absorpt_correction_T_max  0.4324
_exptl_absorpt_process_details   'SADABS 2014/4 (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            55564
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.393
_diffrn_reflns_theta_max         29.784
_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             13621
_reflns_number_gt                11034
_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       '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-2018/3 (Sheldrick, 2015b)'
_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)+(0.0560P)²+1.6400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13621
_refine_ls_number_parameters     654
_refine_ls_number_restraints     624
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.073
_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
Fe1 Fe 0.18201(3) 0.62399(2) 0.39908(2) 0.01393(7) Uani 1 1 d . . . . .
O1 O 0.31772(14) 0.56428(13) 0.30614(11) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.09348(16) 0.76303(14) 0.32252(13) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.08474(15) 0.55579(14) 0.37163(12) 0.0144(3) Uani 1 1 d . . . . .
N3 N 0.22379(15) 0.50638(14) 0.50595(12) 0.0151(3) Uani 1 1 d . . . . .
N4 N 0.22057(16) 0.71911(14) 0.46501(13) 0.0158(4) Uani 1 1 d . . . . .
N5 N 0.31379(17) 0.50001(16) 0.25257(14) 0.0214(4) Uani 1 1 d . . . . .
N6 N 0.6768(2) 0.33612(19) -0.02060(16) 0.0316(5) Uani 1 1 d D . . . .
C1 C 0.10760(19) 0.85997(17) 0.30836(15) 0.0175(4) Uani 1 1 d . . . . .
C2 C 0.05228(19) 0.92930(17) 0.23370(16) 0.0189(4) Uani 1 1 d . . . . .
C3 C 0.00159(19) 0.87511(17) 0.20444(15) 0.0184(4) Uani 1 1 d . . . . .
C4 C 0.02809(18) 0.77170(17) 0.25949(15) 0.0164(4) Uani 1 1 d . . . . .
C5 C -0.00615(18) 0.69135(17) 0.25124(15) 0.0168(4) Uani 1 1 d . . . . .
H5 H -0.052085 0.706588 0.206100 0.020 Uiso 1 1 calc R U . . .
C6 C 0.02019(18) 0.59092(17) 0.30251(15) 0.0157(4) Uani 1 1 d . . . . .
C7 C -0.01347(18) 0.50756(17) 0.28957(15) 0.0162(4) Uani 1 1 d . . . . .
C8 C 0.03257(18) 0.42058(17) 0.35073(15) 0.0162(4) Uani 1 1 d . . . . .
C9 C 0.09337(18) 0.45100(17) 0.40096(15) 0.0146(4) Uani 1 1 d . . . . .
C10 C 0.15405(18) 0.38267(17) 0.46845(15) 0.0160(4) Uani 1 1 d . . . . .
H10 H 0.153595 0.312179 0.482071 0.019 Uiso 1 1 calc R U . . .
C11 C 0.21508(18) 0.40746(17) 0.51771(15) 0.0151(4) Uani 1 1 d . . . . .
C12 C 0.27385(19) 0.33679(17) 0.59065(15) 0.0162(4) Uani 1 1 d . . . . .
C13 C 0.31745(18) 0.39417(17) 0.62388(15) 0.0156(4) Uani 1 1 d . . . . .
C14 C 0.28475(18) 0.50001(17) 0.57186(15) 0.0154(4) Uani 1 1 d . . . . .
C15 C 0.30679(18) 0.58492(17) 0.58825(15) 0.0167(4) Uani 1 1 d . . . . .
H15 H 0.346844 0.571938 0.637097 0.020 Uiso 1 1 calc R U . . .
C16 C 0.27576(18) 0.68723(17) 0.53992(15) 0.0160(4) Uani 1 1 d . . . . .
C17 C 0.29823(19) 0.77443(17) 0.56069(16) 0.0175(4) Uani 1 1 d . . . . .
C18 C 0.25821(19) 0.85976(17) 0.49632(16) 0.0179(4) Uani 1 1 d . . . . .
C19 C 0.21000(18) 0.82504(17) 0.43758(16) 0.0169(4) Uani 1 1 d . . . . .
C20 C 0.16162(19) 0.88798(17) 0.36212(16) 0.0180(4) Uani 1 1 d . . . . .
H20 H 0.166098 0.956666 0.345994 0.022 Uiso 1 1 calc R U . . .
C21 C 0.0495(2) 1.04089(18) 0.19947(17) 0.0232(5) Uani 1 1 d . . . . .
H21A H 0.040685 1.056219 0.134247 0.028 Uiso 1 1 calc R U . . .
H21B H 0.122859 1.041321 0.203455 0.028 Uiso 1 1 calc R U . . .
C22 C -0.0463(2) 1.1313(2) 0.2530(2) 0.0295(6) Uani 1 1 d . . . . .
H22A H -0.119457 1.133890 0.246806 0.044 Uiso 1 1 d R U . . .
H22B H -0.042617 1.201490 0.228866 0.044 Uiso 1 1 d R U . . .
H22C H -0.038387 1.116690 0.317766 0.044 Uiso 1 1 d R U . . .
C23 C -0.0741(2) 0.91538(19) 0.13277(16) 0.0222(5) Uani 1 1 d . . . . .
H23A H -0.065878 0.852454 0.103342 0.027 Uiso 1 1 calc R U . . .
H23B H -0.049677 0.964330 0.085008 0.027 Uiso 1 1 calc R U . . .
C24 C -0.1987(2) 0.9766(2) 0.17299(19) 0.0290(5) Uani 1 1 d . . . . .
H24A H -0.222061 0.929969 0.222841 0.043 Uiso 1 1 d R U . . .
H24B H -0.245421 0.996109 0.125271 0.043 Uiso 1 1 d R U . . .
H24C H -0.208491 1.043009 0.196691 0.043 Uiso 1 1 d R U . . .
C25 C -0.0794(2) 0.51512(18) 0.21747(16) 0.0198(4) Uani 1 1 d . . . . .
H25A H -0.134686 0.591412 0.207330 0.024 Uiso 1 1 calc R U . . .
H25B H -0.122351 0.468994 0.239210 0.024 Uiso 1 1 calc R U . . .
C26 C -0.0015(3) 0.4783(3) 0.12705(19) 0.0385(7) Uani 1 1 d . . . . .
H26A H 0.037778 0.526512 0.103471 0.058 Uiso 1 1 d R U . . .
H26B H -0.046892 0.481453 0.082591 0.058 Uiso 1 1 d R U . . .
H26C H 0.054348 0.403342 0.137161 0.058 Uiso 1 1 d R U . . .
C27 C 0.0278(2) 0.31117(17) 0.36326(16) 0.0195(4) Uani 1 1 d . . . . .
H27A H -0.037378 0.317239 0.337515 0.023 Uiso 1 1 calc R U . . .
H27B H 0.015343 0.288002 0.429448 0.023 Uiso 1 1 calc R U . . .
C28 C 0.1369(2) 0.22441(19) 0.31663(18) 0.0246(5) Uani 1 1 d . . . . .
H28A H 0.148213 0.245804 0.250745 0.037 Uiso 1 1 d R U . . .
H28B H 0.130793 0.154094 0.327125 0.037 Uiso 1 1 d R U . . .
H28C H 0.201423 0.217964 0.342255 0.037 Uiso 1 1 d R U . . .
C29 C 0.2830(2) 0.22304(17) 0.62206(16) 0.0204(5) Uani 1 1 d . . . . .
H29A H 0.212620 0.218521 0.615304 0.024 Uiso 1 1 calc R U . . .
H29B H 0.288904 0.208002 0.687895 0.024 Uiso 1 1 calc R U . . .
C30 C 0.3838(2) 0.13545(19) 0.5702(2) 0.0308(6) Uani 1 1 d . . . . .
H30A H 0.377772 0.148466 0.505113 0.046 Uiso 1 1 d R U . . .
H30B H 0.384312 0.063686 0.594243 0.046 Uiso 1 1 d R U . . .
H30C H 0.454292 0.137726 0.577773 0.046 Uiso 1 1 d R U . . .
C31 C 0.3889(2) 0.35719(18) 0.69781(16) 0.0192(4) Uani 1 1 d . . . . .
H31A H 0.380740 0.292507 0.734672 0.023 Uiso 1 1 calc R U . . .
H31B H 0.361442 0.415830 0.738824 0.023 Uiso 1 1 calc R U . . .
C32 C 0.5146(2) 0.3283(2) 0.65816(17) 0.0248(5) Uani 1 1 d . . . . .
H32A H 0.542433 0.269205 0.618532 0.037 Uiso 1 1 d R U . . .
H32B H 0.558483 0.304735 0.708261 0.037 Uiso 1 1 d R U . . .
H32C H 0.523093 0.392515 0.622461 0.037 Uiso 1 1 d R U . . .
C33 C 0.3600(2) 0.76635(18) 0.63544(16) 0.0210(5) Uani 1 1 d . . . . .
H33A H 0.329719 0.731781 0.692193 0.025 Uiso 1 1 calc R U . . .
H33B H 0.345432 0.840722 0.647224 0.025 Uiso 1 1 calc R U . . .
C34 C 0.4885(2) 0.7002(2) 0.61236(18) 0.0266(5) Uani 1 1 d . . . . .
H34A H 0.504042 0.624057 0.608002 0.040 Uiso 1 1 d R U . . .
H34B H 0.525422 0.703587 0.660572 0.040 Uiso 1 1 d R U . . .
H34C H 0.518193 0.730617 0.553782 0.040 Uiso 1 1 d R U . . .
C35 C 0.2581(2) 0.97106(17) 0.48868(17) 0.0206(5) Uani 1 1 d . . . . .
H35A H 0.270525 0.997324 0.423213 0.025 Uiso 1 1 calc R U . . .
H35B H 0.321856 0.965732 0.515974 0.025 Uiso 1 1 calc R U . . .
C36 C 0.1475(2) 1.05366(19) 0.53637(18) 0.0268(5) Uani 1 1 d . . . . .
H36A H 0.084039 1.059419 0.509565 0.040 Uiso 1 1 d R U . . .
H36B H 0.150969 1.125000 0.528505 0.040 Uiso 1 1 d R U . . .
H36C H 0.136338 1.029559 0.601735 0.040 Uiso 1 1 d R U . . .
C37 C 0.4062(2) 0.46145(19) 0.18897(16) 0.0205(4) Uani 1 1 d . . . . .
C38 C 0.5035(2) 0.48589(19) 0.17623(17) 0.0223(5) Uani 1 1 d . . . . .
H38 H 0.506079 0.531189 0.215960 0.027 Uiso 1 1 calc R U . . .
C39 C 0.5916(2) 0.4453(2) 0.10844(17) 0.0242(5) Uani 1 1 d . . . . .
H39 H 0.654898 0.463382 0.100470 0.029 Uiso 1 1 calc R U . . .
C40 C 0.5908(2) 0.3744(2) 0.04751(18) 0.0258(5) Uani 1 1 d . . . . .
C41 C 0.4928(2) 0.3491(2) 0.06285(18) 0.0282(5) Uani 1 1 d . . . . .
H41 H 0.489722 0.302456 0.024697 0.034 Uiso 1 1 calc R U . . .
C42 C 0.4052(2) 0.3913(2) 0.13113(18) 0.0258(5) Uani 1 1 d . . . . .
H42 H 0.341704 0.373168 0.140262 0.031 Uiso 1 1 calc R U . . .
C43 C 0.7825(2) 0.3538(3) -0.03219(19) 0.0332(6) Uani 1 1 d . . . . .
H43A H 0.761853 0.431301 -0.025648 0.040 Uiso 1 1 calc R U . . .
H43B H 0.824806 0.338484 -0.094810 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8584(3) 0.2835(3) 0.0355(2) 0.0461(8) Uani 1 1 d . . . . .
H44A H 0.819075 0.301901 0.097548 0.069 Uiso 1 1 d R U . . .
H44B H 0.927805 0.296261 0.022678 0.069 Uiso 1 1 d R U . . .
H44C H 0.877925 0.206620 0.030538 0.069 Uiso 1 1 d R U . . .
C45 C 0.6746(3) 0.2672(2) -0.0868(2) 0.0273(7) Uani 0.867(5) 1 d D U P A 1
H45A H 0.726170 0.271999 -0.144597 0.033 Uiso 0.867(5) 1 calc R U P A 1
H45B H 0.596991 0.294915 -0.100840 0.033 Uiso 0.867(5) 1 calc R U P A 1
C46 C 0.7112(3) 0.1495(2) -0.0470(2) 0.0336(7) Uani 0.867(5) 1 d D U P A 1
H46A H 0.790127 0.120397 -0.037518 0.050 Uiso 0.867(5) 1 d R U P A 1
H46B H 0.704827 0.106677 -0.089538 0.050 Uiso 0.867(5) 1 d R U P A 1
H46C H 0.662387 0.145217 0.011572 0.050 Uiso 0.867(5) 1 d R U P A 1
C45' C 0.7034(18) 0.2230(6) -0.0423(10) 0.031(2) Uani 0.133(5) 1 d D U P A 2
H45C H 0.660040 0.189508 0.005382 0.038 Uiso 0.133(5) 1 calc R U P A 2
H45D H 0.785276 0.176660 -0.043655 0.038 Uiso 0.133(5) 1 calc R U P A 2
C46' C 0.6716(17) 0.2310(13) -0.1347(10) 0.026(3) Uani 0.133(5) 1 d D U P A 2
H46D H 0.588849 0.263998 -0.129566 0.040 Uiso 0.133(5) 1 d R U P A 2
H46E H 0.701935 0.157869 -0.155121 0.040 Uiso 0.133(5) 1 d R U P A 2
H46F H 0.703491 0.276251 -0.179213 0.040 Uiso 0.133(5) 1 d R U P A 2
Sb1 Sb 0.27984(2) 0.23108(2) -0.02411(2) 0.02244(6) Uani 0.9687(5) 1 d D U P B
1
F1 F 0.28043(17) 0.24807(15) 0.09584(10) 0.0461(5) Uani 0.9687(5) 1 d D U P B 1
F2 F 0.25579(17) 0.37740(12) -0.05637(13) 0.0481(5) Uani 0.9687(5) 1 d D U P B
1
F3 F 0.43572(12) 0.19322(17) -0.05165(15) 0.0551(6) Uani 0.9687(5) 1 d D U P B
1
F4 F 0.27802(17) 0.21371(14) -0.14402(9) 0.0399(4) Uani 0.9687(5) 1 d D U P B 1
F5 F 0.30779(19) 0.08377(12) 0.00822(13) 0.0508(5) Uani 0.9687(5) 1 d D U P B 1
F6 F 0.12402(13) 0.26912(18) 0.00155(16) 0.0587(6) Uani 0.9687(5) 1 d D U P B 1
Sb1' Sb 0.2670(4) 0.1814(5) -0.0204(4) 0.02244(6) Uani 0.0313(5) 1 d D U P B 2
F1' F 0.238(2) 0.199(2) 0.1042(5) 0.032(3) Uani 0.0313(5) 1 d D U P B 2
F2' F 0.280(2) 0.3146(12) -0.0480(17) 0.029(3) Uani 0.0313(5) 1 d D U P B 2
F3' F 0.4222(7) 0.110(2) -0.017(2) 0.037(3) Uani 0.0313(5) 1 d D U P B 2
F4' F 0.296(2) 0.164(2) -0.1451(5) 0.033(4) Uani 0.0313(5) 1 d D U P B 2
F5' F 0.254(2) 0.0481(12) 0.0074(18) 0.037(3) Uani 0.0313(5) 1 d D U P B 2
F6' F 0.1118(7) 0.253(2) -0.024(2) 0.041(4) Uani 0.0313(5) 1 d D U P B 2
Cl1S Cl 0.48259(8) 0.11140(6) 0.25215(7) 0.0511(2) Uani 1 1 d . . . . .
Cl2S Cl 0.39802(8) -0.05058(7) 0.24045(6) 0.0477(2) Uani 1 1 d . . . . .
C1S C 0.4792(3) 0.0224(3) 0.1832(2) 0.0410(7) Uani 1 1 d . . . . .
H1S1 H 0.557641 -0.029901 0.162783 0.049 Uiso 1 1 calc R U . . .
H1S2 H 0.447112 0.064871 0.128080 0.049 Uiso 1 1 calc R U . . .


_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 O1 1.9680(17) . ?
Fe1 N2 2.0284(18) . ?
Fe1 N3 2.0461(18) . ?
Fe1 N4 2.0489(18) . ?
Fe1 N1 2.0529(18) . ?
O1 N5 1.318(2) . ?
N1 C4 1.381(3) . ?
N1 C1 1.388(3) . ?
N2 C9 1.382(3) . ?
N2 C6 1.383(3) . ?
N3 C11 1.382(3) . ?
N3 C14 1.384(3) . ?
N4 C16 1.385(3) . ?
N4 C19 1.386(3) . ?
N5 C37 1.339(3) . ?
N6 C40 1.333(3) . ?
N6 C43 1.490(3) . ?
N6 C45 1.501(4) . ?
N6 C45' 1.508(5) . ?
C1 C20 1.387(3) . ?
C1 C2 1.446(3) . ?
C2 C3 1.368(3) . ?
C2 C21 1.506(3) . ?
C3 C4 1.445(3) . ?
C3 C23 1.508(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.446(3) . ?
C7 C8 1.367(3) . ?
C7 C25 1.504(3) . ?
C8 C9 1.439(3) . ?
C8 C27 1.499(3) . ?
C9 C10 1.390(3) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.450(3) . ?
C12 C13 1.364(3) . ?
C12 C29 1.500(3) . ?
C13 C14 1.448(3) . ?
C13 C31 1.500(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.444(3) . ?
C17 C18 1.369(3) . ?
C17 C33 1.497(3) . ?
C18 C19 1.443(3) . ?
C18 C35 1.503(3) . ?
C19 C20 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.527(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9801 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9798 . ?
C23 C24 1.527(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9799 . ?
C24 H24B 0.9801 . ?
C24 H24C 0.9800 . ?
C25 C26 1.530(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9799 . ?
C26 H26C 0.9800 . ?
C27 C28 1.533(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9799 . ?
C28 H28C 0.9800 . ?
C29 C30 1.521(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9799 . ?
C30 H30B 0.9799 . ?
C30 H30C 0.9801 . ?
C31 C32 1.536(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9801 . ?
C32 H32C 0.9800 . ?
C33 C34 1.536(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9801 . ?
C34 H34B 0.9799 . ?
C34 H34C 0.9801 . ?
C35 C36 1.526(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9801 . ?
C37 C42 1.412(3) . ?
C37 C38 1.431(3) . ?
C38 C39 1.350(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.453(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.444(4) . ?
C41 C42 1.355(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.500(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.514(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9799 . ?
C45' C46' 1.516(6) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
Sb1 F6 1.8635(15) . ?
Sb1 F1 1.8649(14) . ?
Sb1 F3 1.8651(14) . ?
Sb1 F4 1.8706(13) . ?
Sb1 F2 1.8715(14) . ?
Sb1 F5 1.8731(14) . ?
Sb1' F4' 1.867(2) . ?
Sb1' F5' 1.867(2) . ?
Sb1' F6' 1.868(2) . ?
Sb1' F1' 1.868(2) . ?
Sb1' F2' 1.868(2) . ?
Sb1' F3' 1.868(2) . ?
Cl1S C1S 1.755(3) . ?
Cl2S C1S 1.759(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 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
O1 Fe1 N2 100.36(7) . . ?
O1 Fe1 N3 100.69(7) . . ?
N2 Fe1 N3 88.35(7) . . ?
O1 Fe1 N4 103.37(7) . . ?
N2 Fe1 N4 156.26(8) . . ?
N3 Fe1 N4 87.95(7) . . ?
O1 Fe1 N1 97.98(7) . . ?
N2 Fe1 N1 88.19(7) . . ?
N3 Fe1 N1 161.32(8) . . ?
N4 Fe1 N1 87.86(7) . . ?
N5 O1 Fe1 115.52(13) . . ?
C4 N1 C1 105.61(17) . . ?
C4 N1 Fe1 126.71(14) . . ?
C1 N1 Fe1 126.24(14) . . ?
C9 N2 C6 105.15(17) . . ?
C9 N2 Fe1 125.95(14) . . ?
C6 N2 Fe1 126.85(14) . . ?
C11 N3 C14 105.25(17) . . ?
C11 N3 Fe1 126.67(14) . . ?
C14 N3 Fe1 127.16(14) . . ?
C16 N4 C19 104.94(17) . . ?
C16 N4 Fe1 127.33(14) . . ?
C19 N4 Fe1 127.28(15) . . ?
O1 N5 C37 114.64(19) . . ?
C40 N6 C43 122.1(2) . . ?
C40 N6 C45 121.5(2) . . ?
C43 N6 C45 116.3(2) . . ?
C40 N6 C45' 115.2(8) . . ?
C43 N6 C45' 110.9(8) . . ?
C20 C1 N1 124.3(2) . . ?
C20 C1 C2 125.2(2) . . ?
N1 C1 C2 110.38(19) . . ?
C3 C2 C1 106.57(19) . . ?
C3 C2 C21 128.3(2) . . ?
C1 C2 C21 125.1(2) . . ?
C2 C3 C4 107.12(19) . . ?
C2 C3 C23 127.9(2) . . ?
C4 C3 C23 124.9(2) . . ?
N1 C4 C5 124.02(19) . . ?
N1 C4 C3 110.29(18) . . ?
C5 C4 C3 125.7(2) . . ?
C6 C5 C4 126.4(2) . . ?
C6 C5 H5 116.8 . . ?
C4 C5 H5 116.8 . . ?
N2 C6 C5 124.60(19) . . ?
N2 C6 C7 110.60(18) . . ?
C5 C6 C7 124.8(2) . . ?
C8 C7 C6 106.58(19) . . ?
C8 C7 C25 127.93(19) . . ?
C6 C7 C25 125.35(19) . . ?
C7 C8 C9 106.86(18) . . ?
C7 C8 C27 128.5(2) . . ?
C9 C8 C27 124.61(19) . . ?
N2 C9 C10 125.14(19) . . ?
N2 C9 C8 110.80(18) . . ?
C10 C9 C8 124.05(19) . . ?
C11 C10 C9 126.26(19) . . ?
C11 C10 H10 116.9 . . ?
C9 C10 H10 116.9 . . ?
N3 C11 C10 123.77(19) . . ?
N3 C11 C12 110.72(18) . . ?
C10 C11 C12 125.45(19) . . ?
C13 C12 C11 106.60(18) . . ?
C13 C12 C29 127.8(2) . . ?
C11 C12 C29 125.62(19) . . ?
C12 C13 C14 106.86(18) . . ?
C12 C13 C31 128.19(19) . . ?
C14 C13 C31 124.93(19) . . ?
N3 C14 C15 124.51(19) . . ?
N3 C14 C13 110.55(18) . . ?
C15 C14 C13 124.9(2) . . ?
C14 C15 C16 126.0(2) . . ?
C14 C15 H15 117.0 . . ?
C16 C15 H15 117.0 . . ?
N4 C16 C15 124.83(19) . . ?
N4 C16 C17 110.96(18) . . ?
C15 C16 C17 124.2(2) . . ?
C18 C17 C16 106.45(19) . . ?
C18 C17 C33 128.5(2) . . ?
C16 C17 C33 124.92(19) . . ?
C17 C18 C19 106.91(18) . . ?
C17 C18 C35 127.8(2) . . ?
C19 C18 C35 125.2(2) . . ?
N4 C19 C20 124.27(19) . . ?
N4 C19 C18 110.73(19) . . ?
C20 C19 C18 124.99(19) . . ?
C1 C20 C19 126.3(2) . . ?
C1 C20 H20 116.9 . . ?
C19 C20 H20 116.9 . . ?
C2 C21 C22 113.1(2) . . ?
C2 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C2 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 112.2(2) . . ?
C3 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C3 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.4 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 111.7(2) . . ?
C7 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C7 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.09(19) . . ?
C8 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C8 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.3 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 114.0(2) . . ?
C12 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
C12 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.6 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 111.70(19) . . ?
C13 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C13 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 112.9(2) . . ?
C17 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C17 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
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 112.57(19) . . ?
C18 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C18 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.4 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C42 116.0(2) . . ?
N5 C37 C38 125.1(2) . . ?
C42 C37 C38 118.9(2) . . ?
C39 C38 C37 120.8(2) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.8(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
N6 C40 C41 121.7(2) . . ?
N6 C40 C39 120.9(2) . . ?
C41 C40 C39 117.4(2) . . ?
C42 C41 C40 120.7(2) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 121.4(2) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
N6 C43 C44 113.2(2) . . ?
N6 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
N6 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.6 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 C46 110.5(2) . . ?
N6 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
N6 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N6 C45' C46' 108.7(5) . . ?
N6 C45' H45C 109.9 . . ?
C46' C45' H45C 109.9 . . ?
N6 C45' H45D 109.9 . . ?
C46' C45' H45D 109.9 . . ?
H45C C45' H45D 108.3 . . ?
C45' C46' H46D 109.5 . . ?
C45' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C45' C46' H46F 109.4 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
F6 Sb1 F1 90.91(9) . . ?
F6 Sb1 F3 179.14(9) . . ?
F1 Sb1 F3 89.93(8) . . ?
F6 Sb1 F4 88.59(9) . . ?
F1 Sb1 F4 179.44(8) . . ?
F3 Sb1 F4 90.57(8) . . ?
F6 Sb1 F2 90.88(9) . . ?
F1 Sb1 F2 89.14(8) . . ?
F3 Sb1 F2 88.96(9) . . ?
F4 Sb1 F2 91.13(8) . . ?
F6 Sb1 F5 90.54(10) . . ?
F1 Sb1 F5 90.52(8) . . ?
F3 Sb1 F5 89.63(9) . . ?
F4 Sb1 F5 89.22(7) . . ?
F2 Sb1 F5 178.54(9) . . ?
F4' Sb1' F5' 90.1(2) . . ?
F4' Sb1' F6' 90.0(2) . . ?
F5' Sb1' F6' 90.2(5) . . ?
F4' Sb1' F1' 179.9(3) . . ?
F5' Sb1' F1' 90.0(2) . . ?
F6' Sb1' F1' 90.0(2) . . ?
F4' Sb1' F2' 90.1(2) . . ?
F5' Sb1' F2' 179.8(4) . . ?
F6' Sb1' F2' 90.0(3) . . ?
F1' Sb1' F2' 89.9(2) . . ?
F4' Sb1' F3' 90.0(2) . . ?
F5' Sb1' F3' 89.9(3) . . ?
F6' Sb1' F3' 179.8(4) . . ?
F1' Sb1' F3' 90.0(2) . . ?
F2' Sb1' F3' 89.9(3) . . ?
Cl1S C1S Cl2S 112.61(18) . . ?
Cl1S C1S H1S1 109.1 . . ?
Cl2S C1S H1S1 109.1 . . ?
Cl1S C1S H1S2 109.1 . . ?
Cl2S C1S H1S2 109.1 . . ?
H1S1 C1S H1S2 107.8 . . ?

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 N5 C37 179.09(15) . . . . ?
C4 N1 C1 C20 175.2(2) . . . . ?
Fe1 N1 C1 C20 -17.8(3) . . . . ?
C4 N1 C1 C2 -1.4(2) . . . . ?
Fe1 N1 C1 C2 165.64(15) . . . . ?
C20 C1 C2 C3 -174.7(2) . . . . ?
N1 C1 C2 C3 1.8(3) . . . . ?
C20 C1 C2 C21 3.2(4) . . . . ?
N1 C1 C2 C21 179.7(2) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C21 C2 C3 C4 -179.2(2) . . . . ?
C1 C2 C3 C23 175.1(2) . . . . ?
C21 C2 C3 C23 -2.7(4) . . . . ?
C1 N1 C4 C5 -179.6(2) . . . . ?
Fe1 N1 C4 C5 13.4(3) . . . . ?
C1 N1 C4 C3 0.5(2) . . . . ?
Fe1 N1 C4 C3 -166.43(15) . . . . ?
C2 C3 C4 N1 0.6(3) . . . . ?
C23 C3 C4 N1 -176.0(2) . . . . ?
C2 C3 C4 C5 -179.3(2) . . . . ?
C23 C3 C4 C5 4.1(4) . . . . ?
N1 C4 C5 C6 -1.0(4) . . . . ?
C3 C4 C5 C6 178.8(2) . . . . ?
C9 N2 C6 C5 -177.6(2) . . . . ?
Fe1 N2 C6 C5 -13.2(3) . . . . ?
C9 N2 C6 C7 1.0(2) . . . . ?
Fe1 N2 C6 C7 165.31(15) . . . . ?
C4 C5 C6 N2 0.8(4) . . . . ?
C4 C5 C6 C7 -177.5(2) . . . . ?
N2 C6 C7 C8 -0.8(3) . . . . ?
C5 C6 C7 C8 177.7(2) . . . . ?
N2 C6 C7 C25 -176.9(2) . . . . ?
C5 C6 C7 C25 1.6(4) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C25 C7 C8 C9 176.3(2) . . . . ?
C6 C7 C8 C27 -177.2(2) . . . . ?
C25 C7 C8 C27 -1.3(4) . . . . ?
C6 N2 C9 C10 178.1(2) . . . . ?
Fe1 N2 C9 C10 13.5(3) . . . . ?
C6 N2 C9 C8 -0.8(2) . . . . ?
Fe1 N2 C9 C8 -165.30(15) . . . . ?
C7 C8 C9 N2 0.3(3) . . . . ?
C27 C8 C9 N2 177.9(2) . . . . ?
C7 C8 C9 C10 -178.6(2) . . . . ?
C27 C8 C9 C10 -0.9(3) . . . . ?
N2 C9 C10 C11 0.4(4) . . . . ?
C8 C9 C10 C11 179.0(2) . . . . ?
C14 N3 C11 C10 176.0(2) . . . . ?
Fe1 N3 C11 C10 -14.4(3) . . . . ?
C14 N3 C11 C12 -1.4(2) . . . . ?
Fe1 N3 C11 C12 168.16(15) . . . . ?
C9 C10 C11 N3 0.1(4) . . . . ?
C9 C10 C11 C12 177.2(2) . . . . ?
N3 C11 C12 C13 0.6(3) . . . . ?
C10 C11 C12 C13 -176.8(2) . . . . ?
N3 C11 C12 C29 -179.5(2) . . . . ?
C10 C11 C12 C29 3.1(4) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C29 C12 C13 C14 -179.4(2) . . . . ?
C11 C12 C13 C31 -177.9(2) . . . . ?
C29 C12 C13 C31 2.3(4) . . . . ?
C11 N3 C14 C15 -175.6(2) . . . . ?
Fe1 N3 C14 C15 14.9(3) . . . . ?
C11 N3 C14 C13 1.7(2) . . . . ?
Fe1 N3 C14 C13 -167.84(14) . . . . ?
C12 C13 C14 N3 -1.3(3) . . . . ?
C31 C13 C14 N3 177.0(2) . . . . ?
C12 C13 C14 C15 176.0(2) . . . . ?
C31 C13 C14 C15 -5.7(4) . . . . ?
N3 C14 C15 C16 -2.6(4) . . . . ?
C13 C14 C15 C16 -179.5(2) . . . . ?
C19 N4 C16 C15 -178.3(2) . . . . ?
Fe1 N4 C16 C15 -5.5(3) . . . . ?
C19 N4 C16 C17 1.0(3) . . . . ?
Fe1 N4 C16 C17 173.78(15) . . . . ?
C14 C15 C16 N4 -2.3(4) . . . . ?
C14 C15 C16 C17 178.5(2) . . . . ?
N4 C16 C17 C18 -1.2(3) . . . . ?
C15 C16 C17 C18 178.1(2) . . . . ?
N4 C16 C17 C33 -177.9(2) . . . . ?
C15 C16 C17 C33 1.4(4) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C33 C17 C18 C19 177.4(2) . . . . ?
C16 C17 C18 C35 178.3(2) . . . . ?
C33 C17 C18 C35 -5.2(4) . . . . ?
C16 N4 C19 C20 178.2(2) . . . . ?
Fe1 N4 C19 C20 5.4(3) . . . . ?
C16 N4 C19 C18 -0.5(2) . . . . ?
Fe1 N4 C19 C18 -173.21(15) . . . . ?
C17 C18 C19 N4 -0.3(3) . . . . ?
C35 C18 C19 N4 -177.8(2) . . . . ?
C17 C18 C19 C20 -178.9(2) . . . . ?
C35 C18 C19 C20 3.6(4) . . . . ?
N1 C1 C20 C19 0.2(4) . . . . ?
C2 C1 C20 C19 176.2(2) . . . . ?
N4 C19 C20 C1 6.4(4) . . . . ?
C18 C19 C20 C1 -175.1(2) . . . . ?
C3 C2 C21 C22 92.3(3) . . . . ?
C1 C2 C21 C22 -85.2(3) . . . . ?
C2 C3 C23 C24 -88.1(3) . . . . ?
C4 C3 C23 C24 87.8(3) . . . . ?
C8 C7 C25 C26 -89.3(3) . . . . ?
C6 C7 C25 C26 85.9(3) . . . . ?
C7 C8 C27 C28 99.7(3) . . . . ?
C9 C8 C27 C28 -77.4(3) . . . . ?
C13 C12 C29 C30 -92.1(3) . . . . ?
C11 C12 C29 C30 88.2(3) . . . . ?
C12 C13 C31 C32 102.5(3) . . . . ?
C14 C13 C31 C32 -75.4(3) . . . . ?
C18 C17 C33 C34 -101.1(3) . . . . ?
C16 C17 C33 C34 74.8(3) . . . . ?
C17 C18 C35 C36 -93.6(3) . . . . ?
C19 C18 C35 C36 83.4(3) . . . . ?
O1 N5 C37 C42 179.28(19) . . . . ?
O1 N5 C37 C38 -0.6(3) . . . . ?
N5 C37 C38 C39 -178.2(2) . . . . ?
C42 C37 C38 C39 2.0(4) . . . . ?
C37 C38 C39 C40 -1.0(4) . . . . ?
C43 N6 C40 C41 -174.6(2) . . . . ?
C45 N6 C40 C41 1.9(4) . . . . ?
C45' N6 C40 C41 -35.1(7) . . . . ?
C43 N6 C40 C39 6.5(4) . . . . ?
C45 N6 C40 C39 -177.0(2) . . . . ?
C45' N6 C40 C39 146.0(6) . . . . ?
C38 C39 C40 N6 178.7(2) . . . . ?
C38 C39 C40 C41 -0.3(4) . . . . ?
N6 C40 C41 C42 -178.3(3) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C40 C41 C42 C37 0.4(4) . . . . ?
N5 C37 C42 C41 178.5(2) . . . . ?
C38 C37 C42 C41 -1.7(4) . . . . ?
C40 N6 C43 C44 74.9(4) . . . . ?
C45 N6 C43 C44 -101.8(3) . . . . ?
C45' N6 C43 C44 -66.2(6) . . . . ?
C40 N6 C45 C46 -82.5(3) . . . . ?
C43 N6 C45 C46 94.2(3) . . . . ?
C40 N6 C45' C46' 110.8(13) . . . . ?
C43 N6 C45' C46' -105.3(14) . . . . ?

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
_geom_hbond_publ_flag
C41 H41 F3 0.95 2.44 3.372(3) 166.0 . yes
C42 H42 F1 0.95 2.42 3.224(3) 141.7 . yes
C44 H44B F6 0.98 2.42 3.366(4) 162.8 1_655 yes
C44 H44B F6' 0.98 2.22 3.138(14) 155.2 1_655 yes
C1S H1S1 F4 0.99 2.53 3.460(4) 157.1 2_655 yes
C1S H1S1 F3' 0.99 2.54 3.06(3) 112.7 2_655 yes
C1S H1S1 F4' 0.99 2.02 2.98(3) 164.8 2_655 yes
C1S H1S2 F1 0.99 2.58 3.357(4) 135.4 . yes
C1S H1S2 F3' 0.99 2.21 3.16(3) 160.2 . yes

_refine_diff_density_max         1.495
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.100



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_18306a_sq
_database_code_depnum_ccdc_archive 'CCDC 2011048'
loop_
_audit_author_name
_audit_author_address
'Erwin G. Abucayon'
;University of Oklahoma
United States of America
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H46 Fe N6 O, F6 Sb, [C H2 Cl2]'
_chemical_formula_sum            'C56 H46 F6 Fe N6 O Sb'
_chemical_formula_weight         1110.59

_smtbx_masks_special_details     
;
A solvent mask was calculated and 178 electrons were
found in a volume of 809Å³ in 4 voids per unit cell.
;

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 1.000 0.000 0.500 347 86 ' '
2 0.583 0.131 0.559 7 0 ' '
3 0.396 0.250 0.235 22 1 ' '
4 0.396 0.249 0.735 22 1 ' '
5 1.000 0.500 0.000 347 86 ' '
6 0.583 0.369 0.060 7 0 ' '
7 0.417 0.631 0.940 8 0 ' '
8 0.604 0.750 0.265 22 1 ' '
9 0.604 0.749 0.765 22 1 ' '
10 0.417 0.869 0.440 8 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.4336(11)
_cell_length_b                   15.7973(8)
_cell_length_c                   16.4555(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.599(2)
_cell_angle_gamma                90
_cell_volume                     5522.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.73

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             2252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    0.814
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   'SADABS (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 Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80385
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.310
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10138
_reflns_number_gt                7048
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0520P)²+20.7200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10138
_refine_ls_number_parameters     708
_refine_ls_number_restraints     1157
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1637
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.035
_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 0.22312(4) 0.32954(5) 0.31272(4) 0.0378(2) Uani 1 1 d . . . . .
O1 O 0.30044(18) 0.3181(2) 0.3855(2) 0.0421(9) Uani 1 1 d . . . . .
N1 N 0.1706(2) 0.4040(3) 0.3807(2) 0.0421(10) Uani 1 1 d . . . . .
N2 N 0.1682(2) 0.2285(3) 0.3406(2) 0.0408(10) Uani 1 1 d . . . . .
N3 N 0.2408(2) 0.2617(3) 0.2116(2) 0.0388(10) Uani 1 1 d . . . . .
N4 N 0.2439(2) 0.4375(3) 0.2519(2) 0.0379(10) Uani 1 1 d . . . . .
N5 N 0.3161(2) 0.3874(3) 0.4299(2) 0.0424(10) Uani 1 1 d . . . . .
N6 N 0.5469(3) 0.3935(3) 0.6119(3) 0.0566(13) Uani 1 1 d . . . . .
C1 C 0.1800(3) 0.4899(3) 0.3950(3) 0.0441(13) Uani 1 1 d . . . . .
C2 C 0.1470(3) 0.5161(4) 0.4608(3) 0.0513(14) Uani 1 1 d . . . . .
H2 H 0.145325 0.571897 0.481869 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1186(3) 0.4474(4) 0.4876(3) 0.0507(14) Uani 1 1 d . . . . .
H3 H 0.093471 0.445746 0.530909 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1336(3) 0.3771(4) 0.4383(3) 0.0445(13) Uani 1 1 d . . . . .
C5 C 0.1159(3) 0.2939(4) 0.4513(3) 0.0451(13) Uani 1 1 d . . . . .
C6 C 0.1317(3) 0.2252(4) 0.4044(3) 0.0455(13) Uani 1 1 d . . . . .
C7 C 0.1117(3) 0.1399(4) 0.4146(3) 0.0530(15) Uani 1 1 d . . . . .
H7 H 0.086794 0.120340 0.454449 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1346(3) 0.0922(4) 0.3571(3) 0.0531(15) Uani 1 1 d . . . . .
H8 H 0.128935 0.032986 0.349366 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1690(3) 0.1470(4) 0.3099(3) 0.0459(13) Uani 1 1 d . . . . .
C10 C 0.1971(3) 0.1219(3) 0.2415(3) 0.0432(13) Uani 1 1 d . . . . .
C11 C 0.2295(3) 0.1767(3) 0.1955(3) 0.0400(12) Uani 1 1 d . . . . .
C12 C 0.2531(3) 0.1538(4) 0.1201(3) 0.0445(13) Uani 1 1 d . . . . .
H12 H 0.250539 0.099548 0.094884 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2791(3) 0.2230(3) 0.0926(3) 0.0452(13) Uani 1 1 d . . . . .
H13 H 0.299062 0.226572 0.044501 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2719(3) 0.2906(3) 0.1476(3) 0.0384(11) Uani 1 1 d . . . . .
C15 C 0.2912(3) 0.3741(3) 0.1374(3) 0.0393(12) Uani 1 1 d . . . . .
C16 C 0.2780(3) 0.4419(3) 0.1854(3) 0.0376(11) Uani 1 1 d . . . . .
C17 C 0.2963(3) 0.5277(3) 0.1739(3) 0.0417(12) Uani 1 1 d . . . . .
H17 H 0.318974 0.547830 0.132008 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2755(3) 0.5751(3) 0.2332(3) 0.0431(12) Uani 1 1 d . . . . .
H18 H 0.281671 0.634150 0.241409 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2423(3) 0.5194(3) 0.2816(3) 0.0382(11) Uani 1 1 d . . . . .
C20 C 0.2136(3) 0.5441(3) 0.3504(3) 0.0411(12) Uani 1 1 d . . . . .
C21 C 0.0778(3) 0.2771(4) 0.5197(3) 0.0481(14) Uani 1 1 d . . . . .
C22 C 0.1052(3) 0.2298(4) 0.5864(3) 0.0500(14) Uani 1 1 d . . . . .
H22 H 0.145779 0.205781 0.586271 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0722(3) 0.2178(5) 0.6539(3) 0.0618(17) Uani 1 1 d . . . . .
H23 H 0.091058 0.185703 0.699467 0.074 Uiso 1 1 calc R U . . .
C24 C 0.0136(4) 0.2514(7) 0.6556(4) 0.085(2) Uani 1 1 d . . . . .
C25 C -0.0132(4) 0.2977(7) 0.5892(5) 0.098(3) Uani 1 1 d . . . . .
H25 H -0.053649 0.322123 0.589527 0.117 Uiso 1 1 calc R U . . .
C26 C 0.0185(3) 0.3092(6) 0.5216(4) 0.077(2) Uani 1 1 d . . . . .
H26 H -0.001358 0.339855 0.475682 0.093 Uiso 1 1 calc R U . . .
C27 C -0.0193(5) 0.2364(9) 0.7317(6) 0.134(5) Uani 1 1 d . . . . .
H27A H -0.064826 0.243477 0.717065 0.202 Uiso 1 1 d R U . . .
H27B H -0.003755 0.277231 0.774392 0.202 Uiso 1 1 d R U . . .
H27C H -0.010383 0.178760 0.752077 0.202 Uiso 1 1 d R U . . .
C28 C 0.1878(3) 0.0325(4) 0.2126(3) 0.0453(13) Uani 1 1 d . . . . .
C29 C 0.2382(3) -0.0215(4) 0.2043(3) 0.0533(14) Uani 1 1 d . . . . .
H29 H 0.279976 -0.001967 0.219672 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2284(3) -0.1029(4) 0.1741(3) 0.0536(14) Uani 1 1 d . . . . .
H30 H 0.263501 -0.138312 0.168878 0.064 Uiso 1 1 calc R U . . .
C31 C 0.1676(3) -0.1334(4) 0.1514(3) 0.0542(14) Uani 1 1 d . . . . .
C32 C 0.1176(3) -0.0810(4) 0.1610(3) 0.0534(14) Uani 1 1 d . . . . .
H32 H 0.075888 -0.101268 0.146945 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1271(3) 0.0016(4) 0.1911(3) 0.0488(13) Uani 1 1 d . . . . .
H33 H 0.091970 0.036673 0.196900 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1561(4) -0.2213(4) 0.1168(4) 0.0652(19) Uani 1 1 d . . . . .
H34A H 0.149603 -0.218402 0.056759 0.098 Uiso 1 1 d R U . . .
H34B H 0.118618 -0.245269 0.136230 0.098 Uiso 1 1 d R U . . .
H34C H 0.192609 -0.257195 0.134793 0.098 Uiso 1 1 d R U . . .
C35 C 0.3276(3) 0.3910(3) 0.0669(3) 0.0415(12) Uani 1 1 d . . . . .
C36 C 0.3919(3) 0.4046(4) 0.0812(4) 0.0504(14) Uani 1 1 d . . . . .
H36 H 0.412681 0.405489 0.135823 0.060 Uiso 1 1 calc R U . . .
C37 C 0.4266(3) 0.4172(4) 0.0156(4) 0.0580(15) Uani 1 1 d . . . . .
H37 H 0.470778 0.425839 0.026530 0.070 Uiso 1 1 calc R U . . .
C38 C 0.3975(3) 0.4172(4) -0.0645(4) 0.0551(15) Uani 1 1 d . . . . .
C39 C 0.3333(3) 0.4033(3) -0.0781(3) 0.0518(14) Uani 1 1 d . . . . .
H39 H 0.312279 0.402424 -0.132642 0.062 Uiso 1 1 calc R U . . .
C40 C 0.2990(3) 0.3908(3) -0.0134(3) 0.0437(13) Uani 1 1 d . . . . .
H40 H 0.254852 0.381875 -0.024518 0.052 Uiso 1 1 calc R U . . .
C41 C 0.4348(4) 0.4310(4) -0.1360(4) 0.073(2) Uani 1 1 d . . . . .
H41A H 0.419979 0.391568 -0.180376 0.110 Uiso 1 1 d R U . . .
H41B H 0.479552 0.420875 -0.117669 0.110 Uiso 1 1 d R U . . .
H41C H 0.428880 0.489268 -0.155843 0.110 Uiso 1 1 d R U . . .
C42 C 0.2226(3) 0.6335(3) 0.3792(3) 0.0474(13) Uani 1 1 d . . . . .
C43 C 0.2575(3) 0.6516(4) 0.4543(3) 0.0495(14) Uani 1 1 d . . . . .
H43 H 0.272655 0.606673 0.490004 0.059 Uiso 1 1 calc R U . . .
C44 C 0.2703(3) 0.7350(4) 0.4778(4) 0.0605(16) Uani 1 1 d . . . . .
H44 H 0.294290 0.746220 0.529461 0.073 Uiso 1 1 calc R U . . .
C45 C 0.2493(4) 0.8014(4) 0.4282(4) 0.075(2) Uani 1 1 d D . . . .
C46 C 0.2097(4) 0.7838(4) 0.3565(4) 0.079(2) Uani 1 1 d . . . . .
H46 H 0.190218 0.828921 0.324484 0.095 Uiso 1 1 calc R U . . .
C47 C 0.1984(4) 0.7014(4) 0.3314(3) 0.0628(18) Uani 1 1 d . . . . .
H47 H 0.173528 0.690702 0.280218 0.075 Uiso 1 1 calc R U . . .
C48 C 0.252(3) 0.8949(12) 0.457(3) 0.091(10) Uani 0.50(6) 1 d D U P A 1
H48A H 0.221977 0.928364 0.419837 0.136 Uiso 0.50(6) 1 d R U P A 1
H48B H 0.294539 0.917961 0.456455 0.136 Uiso 0.50(6) 1 d R U P A 1
H48C H 0.240801 0.897304 0.512401 0.136 Uiso 0.50(6) 1 d R U P A 1
C48' C 0.276(3) 0.8908(15) 0.449(3) 0.088(10) Uani 0.50(6) 1 d D U P A 2
H48D H 0.285975 0.918202 0.398773 0.131 Uiso 0.50(6) 1 d R U P A 2
H48E H 0.314883 0.886720 0.488319 0.131 Uiso 0.50(6) 1 d R U P A 2
H48F H 0.244960 0.924249 0.473073 0.131 Uiso 0.50(6) 1 d R U P A 2
C49 C 0.3720(3) 0.3831(3) 0.4733(3) 0.0428(12) Uani 1 1 d . . . . .
C50 C 0.3900(3) 0.4534(4) 0.5258(3) 0.0497(14) Uani 1 1 d . . . . .
H50 H 0.361440 0.499204 0.527136 0.060 Uiso 1 1 calc R U . . .
C51 C 0.4458(3) 0.4571(4) 0.5731(4) 0.0532(14) Uani 1 1 d . . . . .
H51 H 0.455909 0.504306 0.608220 0.064 Uiso 1 1 calc R U . . .
C52 C 0.4903(3) 0.3897(4) 0.5706(3) 0.0480(13) Uani 1 1 d . . . . .
C53 C 0.4717(3) 0.3166(4) 0.5195(3) 0.0514(14) Uani 1 1 d . . . . .
H53 H 0.499881 0.270254 0.518474 0.062 Uiso 1 1 calc R U . . .
C54 C 0.4148(3) 0.3141(4) 0.4737(3) 0.0474(13) Uani 1 1 d . . . . .
H54 H 0.403086 0.265549 0.441083 0.057 Uiso 1 1 calc R U . . .
C55 C 0.5673(4) 0.4615(5) 0.6703(5) 0.081(2) Uani 1 1 d . . . . .
H55A H 0.607461 0.484751 0.658265 0.121 Uiso 1 1 d R U . . .
H55B H 0.572468 0.438712 0.726152 0.121 Uiso 1 1 d R U . . .
H55C H 0.535447 0.506374 0.665423 0.121 Uiso 1 1 d R U . . .
C56 C 0.5949(3) 0.3283(6) 0.6033(4) 0.081(2) Uani 1 1 d . . . . .
H56A H 0.606319 0.330128 0.547571 0.121 Uiso 1 1 d R U . . .
H56B H 0.577861 0.272309 0.613570 0.121 Uiso 1 1 d R U . . .
H56C H 0.632331 0.339122 0.642912 0.121 Uiso 1 1 d R U . . .
Sb1 Sb 0.57148(4) 0.29164(6) 0.31836(10) 0.0551(3) Uani 0.872(5) 1 d D . P B 1
F1 F 0.5233(2) 0.2151(2) 0.2506(2) 0.0767(13) Uani 0.872(5) 1 d D U P B 1
F2 F 0.64417(15) 0.2302(2) 0.3081(2) 0.0719(13) Uani 0.872(5) 1 d D U P B 1
F3 F 0.5593(2) 0.2264(2) 0.40968(18) 0.0805(14) Uani 0.872(5) 1 d D U P B 1
F4 F 0.61937(17) 0.3678(2) 0.3877(2) 0.0753(13) Uani 0.872(5) 1 d D U P B 1
F5 F 0.49962(15) 0.3542(2) 0.3311(3) 0.0750(13) Uani 0.872(5) 1 d D U P B 1
F6 F 0.5838(2) 0.3571(2) 0.2281(2) 0.0805(13) Uani 0.872(5) 1 d D U P B 1
Sb1' Sb 0.5761(3) 0.3036(4) 0.2919(5) 0.0551(3) Uani 0.128(5) 1 d D U P B 2
F1' F 0.5328(10) 0.2060(9) 0.2539(11) 0.068(3) Uani 0.128(5) 1 d D U P B 2
F2' F 0.6524(6) 0.2489(13) 0.2861(13) 0.066(3) Uani 0.128(5) 1 d D U P B 2
F3' F 0.5772(10) 0.2661(13) 0.3995(6) 0.073(3) Uani 0.128(5) 1 d D U P B 2
F4' F 0.6193(9) 0.4011(9) 0.3302(14) 0.073(3) Uani 0.128(5) 1 d D U P B 2
F5' F 0.4998(6) 0.3585(13) 0.2977(13) 0.070(3) Uani 0.128(5) 1 d D U P B 2
F6' F 0.5750(10) 0.3411(12) 0.1843(7) 0.073(3) Uani 0.128(5) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.920(4) . ?
Fe1 N4 2.055(4) . ?
Fe1 N3 2.056(4) . ?
Fe1 N1 2.058(4) . ?
Fe1 N2 2.071(4) . ?
O1 N5 1.334(5) . ?
N1 C4 1.382(6) . ?
N1 C1 1.387(7) . ?
N2 C9 1.384(7) . ?
N2 C6 1.391(7) . ?
N3 C11 1.383(7) . ?
N3 C14 1.396(6) . ?
N4 C19 1.385(6) . ?
N4 C16 1.397(6) . ?
N5 C49 1.313(7) . ?
N6 C52 1.312(7) . ?
N6 C55 1.469(8) . ?
N6 C56 1.475(9) . ?
C1 C20 1.389(7) . ?
C1 C2 1.432(7) . ?
C2 C3 1.345(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.435(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(8) . ?
C5 C6 1.399(8) . ?
C5 C21 1.500(7) . ?
C6 C7 1.431(8) . ?
C7 C8 1.352(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(7) . ?
C10 C11 1.394(7) . ?
C10 C28 1.494(7) . ?
C11 C12 1.447(7) . ?
C12 C13 1.334(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.421(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(7) . ?
C15 C16 1.382(7) . ?
C15 C35 1.504(7) . ?
C16 C17 1.430(7) . ?
C17 C18 1.351(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.435(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.414(7) . ?
C20 C42 1.494(7) . ?
C21 C26 1.372(9) . ?
C21 C22 1.391(8) . ?
C22 C23 1.407(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(11) . ?
C24 C27 1.535(9) . ?
C25 C26 1.388(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.391(8) . ?
C28 C29 1.397(9) . ?
C29 C30 1.385(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(9) . ?
C31 C34 1.508(8) . ?
C32 C33 1.401(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.381(7) . ?
C35 C36 1.384(8) . ?
C36 C37 1.403(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(9) . ?
C38 C41 1.522(8) . ?
C39 C40 1.385(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.387(8) . ?
C42 C47 1.389(8) . ?
C43 C44 1.391(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.368(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(10) . ?
C45 C48' 1.547(12) . ?
C45 C48 1.548(12) . ?
C46 C47 1.378(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49 C54 1.425(8) . ?
C49 C50 1.429(7) . ?
C50 C51 1.339(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.434(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.452(8) . ?
C53 C54 1.347(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Sb1 F6 1.858(2) . ?
Sb1 F1 1.862(2) . ?
Sb1 F2 1.862(2) . ?
Sb1 F5 1.865(2) . ?
Sb1 F3 1.869(2) . ?
Sb1 F4 1.869(2) . ?
Sb1' F6' 1.864(3) . ?
Sb1' F5' 1.864(3) . ?
Sb1' F1' 1.864(3) . ?
Sb1' F2' 1.864(3) . ?
Sb1' F4' 1.864(3) . ?
Sb1' F3' 1.865(3) . ?

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 N4 99.04(16) . . ?
O1 Fe1 N3 102.68(17) . . ?
N4 Fe1 N3 87.94(16) . . ?
O1 Fe1 N1 101.74(17) . . ?
N4 Fe1 N1 87.68(17) . . ?
N3 Fe1 N1 155.57(18) . . ?
O1 Fe1 N2 104.99(17) . . ?
N4 Fe1 N2 155.96(18) . . ?
N3 Fe1 N2 87.02(16) . . ?
N1 Fe1 N2 87.26(18) . . ?
N5 O1 Fe1 113.5(3) . . ?
C4 N1 C1 105.6(4) . . ?
C4 N1 Fe1 127.1(4) . . ?
C1 N1 Fe1 125.0(4) . . ?
C9 N2 C6 106.1(4) . . ?
C9 N2 Fe1 126.9(3) . . ?
C6 N2 Fe1 126.1(4) . . ?
C11 N3 C14 105.2(4) . . ?
C11 N3 Fe1 127.9(3) . . ?
C14 N3 Fe1 126.6(3) . . ?
C19 N4 C16 105.6(4) . . ?
C19 N4 Fe1 126.0(3) . . ?
C16 N4 Fe1 126.3(3) . . ?
C49 N5 O1 113.6(4) . . ?
C52 N6 C55 123.1(6) . . ?
C52 N6 C56 121.8(6) . . ?
C55 N6 C56 115.0(6) . . ?
N1 C1 C20 126.0(5) . . ?
N1 C1 C2 109.6(5) . . ?
C20 C1 C2 124.4(5) . . ?
C3 C2 C1 107.7(5) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C2 C3 C4 107.2(5) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 126.0(5) . . ?
N1 C4 C3 109.9(5) . . ?
C5 C4 C3 124.0(5) . . ?
C4 C5 C6 123.9(5) . . ?
C4 C5 C21 117.9(5) . . ?
C6 C5 C21 118.2(5) . . ?
N2 C6 C5 126.1(5) . . ?
N2 C6 C7 109.3(5) . . ?
C5 C6 C7 124.6(5) . . ?
C8 C7 C6 107.5(5) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.7(5) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N2 C9 C10 125.7(5) . . ?
N2 C9 C8 109.4(5) . . ?
C10 C9 C8 124.9(5) . . ?
C11 C10 C9 123.9(5) . . ?
C11 C10 C28 118.0(5) . . ?
C9 C10 C28 118.0(5) . . ?
N3 C11 C10 125.9(5) . . ?
N3 C11 C12 109.6(4) . . ?
C10 C11 C12 124.4(5) . . ?
C13 C12 C11 107.1(5) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 108.4(5) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
N3 C14 C15 125.3(5) . . ?
N3 C14 C13 109.7(4) . . ?
C15 C14 C13 124.9(5) . . ?
C16 C15 C14 125.1(5) . . ?
C16 C15 C35 118.0(4) . . ?
C14 C15 C35 116.9(4) . . ?
C15 C16 N4 125.3(5) . . ?
C15 C16 C17 125.3(5) . . ?
N4 C16 C17 109.4(4) . . ?
C18 C17 C16 107.9(5) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
C17 C18 C19 107.2(5) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C20 125.0(5) . . ?
N4 C19 C18 109.9(4) . . ?
C20 C19 C18 125.1(5) . . ?
C1 C20 C19 124.3(5) . . ?
C1 C20 C42 118.0(5) . . ?
C19 C20 C42 117.6(5) . . ?
C26 C21 C22 118.4(5) . . ?
C26 C21 C5 123.3(5) . . ?
C22 C21 C5 118.2(5) . . ?
C21 C22 C23 119.4(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 121.5(6) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 118.6(6) . . ?
C23 C24 C27 118.6(7) . . ?
C25 C24 C27 122.8(8) . . ?
C24 C25 C26 120.5(7) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 121.5(7) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C24 C27 H27A 109.4 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 118.0(5) . . ?
C33 C28 C10 119.5(6) . . ?
C29 C28 C10 122.5(5) . . ?
C30 C29 C28 121.4(6) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 120.6(6) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 118.3(6) . . ?
C32 C31 C34 120.4(6) . . ?
C30 C31 C34 121.3(6) . . ?
C31 C32 C33 121.4(6) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C28 C33 C32 120.3(6) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C31 C34 H34A 109.4 . . ?
C31 C34 H34B 109.4 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.6 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 117.9(5) . . ?
C40 C35 C15 121.8(5) . . ?
C36 C35 C15 120.2(5) . . ?
C35 C36 C37 120.7(6) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 121.0(6) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 117.9(5) . . ?
C37 C38 C41 121.4(7) . . ?
C39 C38 C41 120.7(6) . . ?
C38 C39 C40 121.1(6) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 121.4(6) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.4 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 117.6(5) . . ?
C43 C42 C20 120.6(5) . . ?
C47 C42 C20 121.7(5) . . ?
C42 C43 C44 120.4(6) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 121.6(6) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 118.0(6) . . ?
C44 C45 C48' 119(2) . . ?
C46 C45 C48' 123(2) . . ?
C44 C45 C48 124(2) . . ?
C46 C45 C48 116(2) . . ?
C47 C46 C45 120.6(7) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C42 121.4(6) . . ?
C46 C47 H47 119.3 . . ?
C42 C47 H47 119.3 . . ?
C45 C48 H48A 109.3 . . ?
C45 C48 H48B 110.7 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 108.4 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C48' H48D 109.3 . . ?
C45 C48' H48E 110.2 . . ?
H48D C48' H48E 109.5 . . ?
C45 C48' H48F 108.9 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
N5 C49 C54 125.7(5) . . ?
N5 C49 C50 116.3(5) . . ?
C54 C49 C50 118.0(5) . . ?
C51 C50 C49 122.3(6) . . ?
C51 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C50 C51 C52 119.8(5) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
N6 C52 C51 121.6(6) . . ?
N6 C52 C53 120.0(6) . . ?
C51 C52 C53 118.4(5) . . ?
C54 C53 C52 120.4(6) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 121.0(5) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
N6 C55 H55A 109.6 . . ?
N6 C55 H55B 109.4 . . ?
H55A C55 H55B 109.5 . . ?
N6 C55 H55C 109.4 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 H56A 109.4 . . ?
N6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F6 Sb1 F1 90.49(15) . . ?
F6 Sb1 F2 90.45(15) . . ?
F1 Sb1 F2 90.67(14) . . ?
F6 Sb1 F5 90.12(15) . . ?
F1 Sb1 F5 90.59(15) . . ?
F2 Sb1 F5 178.62(16) . . ?
F6 Sb1 F3 179.60(17) . . ?
F1 Sb1 F3 89.91(15) . . ?
F2 Sb1 F3 89.59(15) . . ?
F5 Sb1 F3 89.83(15) . . ?
F6 Sb1 F4 90.29(15) . . ?
F1 Sb1 F4 179.18(18) . . ?
F2 Sb1 F4 89.57(14) . . ?
F5 Sb1 F4 89.16(14) . . ?
F3 Sb1 F4 89.30(15) . . ?
F6' Sb1' F5' 90.0(2) . . ?
F6' Sb1' F1' 90.1(2) . . ?
F5' Sb1' F1' 90.1(2) . . ?
F6' Sb1' F2' 90.0(2) . . ?
F5' Sb1' F2' 179.9(3) . . ?
F1' Sb1' F2' 90.0(2) . . ?
F6' Sb1' F4' 90.1(2) . . ?
F5' Sb1' F4' 89.9(2) . . ?
F1' Sb1' F4' 179.8(3) . . ?
F2' Sb1' F4' 89.9(2) . . ?
F6' Sb1' F3' 180.0(3) . . ?
F5' Sb1' F3' 90.0(2) . . ?
F1' Sb1' F3' 90.0(2) . . ?
F2' Sb1' F3' 90.0(2) . . ?
F4' Sb1' F3' 89.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 N5 C49 -173.3(3) . . . . ?
C4 N1 C1 C20 -178.5(6) . . . . ?
Fe1 N1 C1 C20 18.0(8) . . . . ?
C4 N1 C1 C2 -1.4(6) . . . . ?
Fe1 N1 C1 C2 -164.9(4) . . . . ?
N1 C1 C2 C3 1.0(7) . . . . ?
C20 C1 C2 C3 178.2(6) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 N1 C4 C5 -175.1(6) . . . . ?
Fe1 N1 C4 C5 -12.0(8) . . . . ?
C1 N1 C4 C3 1.3(6) . . . . ?
Fe1 N1 C4 C3 164.4(4) . . . . ?
C2 C3 C4 N1 -0.7(7) . . . . ?
C2 C3 C4 C5 175.7(6) . . . . ?
N1 C4 C5 C6 -2.6(10) . . . . ?
C3 C4 C5 C6 -178.5(6) . . . . ?
N1 C4 C5 C21 177.2(5) . . . . ?
C3 C4 C5 C21 1.3(9) . . . . ?
C9 N2 C6 C5 -177.3(6) . . . . ?
Fe1 N2 C6 C5 13.1(8) . . . . ?
C9 N2 C6 C7 1.9(6) . . . . ?
Fe1 N2 C6 C7 -167.7(4) . . . . ?
C4 C5 C6 N2 1.9(10) . . . . ?
C21 C5 C6 N2 -177.9(5) . . . . ?
C4 C5 C6 C7 -177.2(6) . . . . ?
C21 C5 C6 C7 3.0(9) . . . . ?
N2 C6 C7 C8 -1.0(7) . . . . ?
C5 C6 C7 C8 178.2(6) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C6 N2 C9 C10 175.8(6) . . . . ?
Fe1 N2 C9 C10 -14.7(8) . . . . ?
C6 N2 C9 C8 -2.0(6) . . . . ?
Fe1 N2 C9 C8 167.5(4) . . . . ?
C7 C8 C9 N2 1.5(7) . . . . ?
C7 C8 C9 C10 -176.3(6) . . . . ?
N2 C9 C10 C11 1.3(10) . . . . ?
C8 C9 C10 C11 178.8(6) . . . . ?
N2 C9 C10 C28 -174.2(5) . . . . ?
C8 C9 C10 C28 3.3(9) . . . . ?
C14 N3 C11 C10 -177.4(6) . . . . ?
Fe1 N3 C11 C10 7.5(8) . . . . ?
C14 N3 C11 C12 -0.9(6) . . . . ?
Fe1 N3 C11 C12 -176.0(4) . . . . ?
C9 C10 C11 N3 2.5(9) . . . . ?
C28 C10 C11 N3 178.0(5) . . . . ?
C9 C10 C11 C12 -173.5(6) . . . . ?
C28 C10 C11 C12 2.1(9) . . . . ?
N3 C11 C12 C13 1.2(7) . . . . ?
C10 C11 C12 C13 177.8(6) . . . . ?
C11 C12 C13 C14 -1.0(7) . . . . ?
C11 N3 C14 C15 178.1(5) . . . . ?
Fe1 N3 C14 C15 -6.7(8) . . . . ?
C11 N3 C14 C13 0.3(6) . . . . ?
Fe1 N3 C14 C13 175.4(4) . . . . ?
C12 C13 C14 N3 0.5(7) . . . . ?
C12 C13 C14 C15 -177.4(6) . . . . ?
N3 C14 C15 C16 -5.3(9) . . . . ?
C13 C14 C15 C16 172.2(6) . . . . ?
N3 C14 C15 C35 176.5(5) . . . . ?
C13 C14 C15 C35 -6.1(9) . . . . ?
C14 C15 C16 N4 0.5(9) . . . . ?
C35 C15 C16 N4 178.7(5) . . . . ?
C14 C15 C16 C17 -178.4(5) . . . . ?
C35 C15 C16 C17 -0.1(8) . . . . ?
C19 N4 C16 C15 179.9(5) . . . . ?
Fe1 N4 C16 C15 15.8(8) . . . . ?
C19 N4 C16 C17 -1.1(6) . . . . ?
Fe1 N4 C16 C17 -165.2(4) . . . . ?
C15 C16 C17 C18 -179.3(5) . . . . ?
N4 C16 C17 C18 1.6(6) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C16 N4 C19 C20 -178.5(5) . . . . ?
Fe1 N4 C19 C20 -14.4(8) . . . . ?
C16 N4 C19 C18 0.1(6) . . . . ?
Fe1 N4 C19 C18 164.3(4) . . . . ?
C17 C18 C19 N4 0.9(6) . . . . ?
C17 C18 C19 C20 179.5(5) . . . . ?
N1 C1 C20 C19 1.6(9) . . . . ?
C2 C1 C20 C19 -175.2(6) . . . . ?
N1 C1 C20 C42 -175.3(5) . . . . ?
C2 C1 C20 C42 7.9(9) . . . . ?
N4 C19 C20 C1 -3.6(9) . . . . ?
C18 C19 C20 C1 178.0(5) . . . . ?
N4 C19 C20 C42 173.3(5) . . . . ?
C18 C19 C20 C42 -5.1(8) . . . . ?
C4 C5 C21 C26 63.4(8) . . . . ?
C6 C5 C21 C26 -116.8(8) . . . . ?
C4 C5 C21 C22 -113.5(7) . . . . ?
C6 C5 C21 C22 66.3(7) . . . . ?
C26 C21 C22 C23 -1.3(9) . . . . ?
C5 C21 C22 C23 175.7(6) . . . . ?
C21 C22 C23 C24 0.2(10) . . . . ?
C22 C23 C24 C25 0.1(13) . . . . ?
C22 C23 C24 C27 -179.5(8) . . . . ?
C23 C24 C25 C26 0.8(15) . . . . ?
C27 C24 C25 C26 -179.7(10) . . . . ?
C22 C21 C26 C25 2.2(12) . . . . ?
C5 C21 C26 C25 -174.7(8) . . . . ?
C24 C25 C26 C21 -1.9(15) . . . . ?
C11 C10 C28 C33 -118.4(6) . . . . ?
C9 C10 C28 C33 57.4(7) . . . . ?
C11 C10 C28 C29 60.1(7) . . . . ?
C9 C10 C28 C29 -124.1(6) . . . . ?
C33 C28 C29 C30 1.3(8) . . . . ?
C10 C28 C29 C30 -177.3(5) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C29 C30 C31 C32 -1.0(8) . . . . ?
C29 C30 C31 C34 178.7(5) . . . . ?
C30 C31 C32 C33 1.4(8) . . . . ?
C34 C31 C32 C33 -178.4(5) . . . . ?
C29 C28 C33 C32 -1.0(7) . . . . ?
C10 C28 C33 C32 177.6(5) . . . . ?
C31 C32 C33 C28 -0.4(8) . . . . ?
C16 C15 C35 C40 -105.7(6) . . . . ?
C14 C15 C35 C40 72.7(7) . . . . ?
C16 C15 C35 C36 76.4(7) . . . . ?
C14 C15 C35 C36 -105.2(6) . . . . ?
C40 C35 C36 C37 -0.4(8) . . . . ?
C15 C35 C36 C37 177.5(5) . . . . ?
C35 C36 C37 C38 0.7(9) . . . . ?
C36 C37 C38 C39 -0.8(9) . . . . ?
C36 C37 C38 C41 179.8(6) . . . . ?
C37 C38 C39 C40 0.7(9) . . . . ?
C41 C38 C39 C40 -179.9(5) . . . . ?
C36 C35 C40 C39 0.3(8) . . . . ?
C15 C35 C40 C39 -177.6(5) . . . . ?
C38 C39 C40 C35 -0.5(8) . . . . ?
C1 C20 C42 C43 64.4(8) . . . . ?
C19 C20 C42 C43 -112.7(6) . . . . ?
C1 C20 C42 C47 -117.6(7) . . . . ?
C19 C20 C42 C47 65.3(8) . . . . ?
C47 C42 C43 C44 -3.6(9) . . . . ?
C20 C42 C43 C44 174.4(6) . . . . ?
C42 C43 C44 C45 0.0(10) . . . . ?
C43 C44 C45 C46 5.7(11) . . . . ?
C43 C44 C45 C48' -167(2) . . . . ?
C43 C44 C45 C48 169(2) . . . . ?
C44 C45 C46 C47 -7.9(12) . . . . ?
C48' C45 C46 C47 165(2) . . . . ?
C48 C45 C46 C47 -172(2) . . . . ?
C45 C46 C47 C42 4.4(12) . . . . ?
C43 C42 C47 C46 1.5(10) . . . . ?
C20 C42 C47 C46 -176.6(7) . . . . ?
O1 N5 C49 C54 2.0(7) . . . . ?
O1 N5 C49 C50 -176.6(4) . . . . ?
N5 C49 C50 C51 -179.8(6) . . . . ?
C54 C49 C50 C51 1.6(9) . . . . ?
C49 C50 C51 C52 1.4(9) . . . . ?
C55 N6 C52 C51 6.8(9) . . . . ?
C56 N6 C52 C51 -173.9(6) . . . . ?
C55 N6 C52 C53 -174.4(6) . . . . ?
C56 N6 C52 C53 4.8(9) . . . . ?
C50 C51 C52 N6 175.4(6) . . . . ?
C50 C51 C52 C53 -3.3(9) . . . . ?
N6 C52 C53 C54 -176.6(6) . . . . ?
C51 C52 C53 C54 2.2(9) . . . . ?
C52 C53 C54 C49 0.8(9) . . . . ?
N5 C49 C54 C53 178.8(5) . . . . ?
C50 C49 C54 C53 -2.7(8) . . . . ?

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
_geom_hbond_publ_flag
C13 H13 N5 0.95 2.67 3.378(7) 131.9 4_565 yes
C18 H18 F2^a 0.95 2.42 3.122(6) 130.9 2_655 yes
C50 H50 F4^a 0.95 2.53 3.181(6) 126.0 3_666 yes
C51 H51 F4^a 0.95 2.59 3.202(7) 122.3 3_666 yes
C51 H51 F5^a 0.95 2.58 3.500(7) 163.3 3_666 yes
C53 H53 F3^a 0.95 2.43 3.118(7) 129.0 . yes
C55 H55C F5^a 0.98 2.33 3.244(9) 154.8 3_666 yes
C56 H56B F1^a 0.98 2.68 3.112(8) 107.0 4_566 yes

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.082




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
