# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_fe4_100ps
_database_code_depnum_ccdc_archive 'CCDC 2195543'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_100ps           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_100ps           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.812 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_100ps           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.10 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_100ps           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02219 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_100ps           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.520       1011 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form


_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.812
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4426
_diffrn_reflns_point_group_measured_fraction_full 0.812
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.451
_diffrn_reflns_theta_max         25.451
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.812
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4004
_reflns_number_total             4426
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.380
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4426
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1196
_refine_ls_restrained_S_all      1.319
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1330P)²+44.1410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2762
_refine_ls_wR_factor_ref         0.2897
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46882(6) 0.42487(13) 0.83373(8) 0.0714(6) Uani 1 1 d . . . . .
Fe0B Fe 0.37815(7) 0.43120(14) 0.64345(8) 0.0767(7) Uani 1 1 d . . . . .
N3 N 0.4504(4) 0.3275(8) 0.7688(5) 0.073(3) Uani 1 1 d . U . . .
N7 N 0.4097(4) 0.3657(8) 0.8352(4) 0.073(3) Uani 1 1 d . U . . .
N11 N 0.6507(4) 0.5807(8) 0.8578(5) 0.077(3) Uani 1 1 d . U . . .
N9 N 0.5121(4) 0.5263(8) 0.8214(4) 0.073(3) Uani 1 1 d . U . . .
N5 N 0.3593(4) 0.2835(8) 0.6003(5) 0.077(3) Uani 1 1 d . U . . .
N2 N 0.5120(3) 0.3123(8) 0.8746(5) 0.072(3) Uani 1 1 d . U . . .
N1 N 0.5038(4) 0.4832(8) 0.9126(5) 0.077(3) Uani 1 1 d . U . . .
N8 N 0.4224(4) 0.5355(8) 0.7999(4) 0.074(3) Uani 1 1 d . U . . .
N10 N 0.5613(4) 0.5328(7) 0.8404(4) 0.068(3) Uani 1 1 d . U . . .
N4 N 0.4150(4) 0.3255(7) 0.7126(5) 0.069(3) Uani 1 1 d . U . . .
N6 N 0.3385(4) 0.4585(9) 0.5447(5) 0.089(3) Uani 1 1 d . U . . .
C11 C 0.4669(5) 0.2275(10) 0.7874(6) 0.074(3) Uani 1 1 d . U . . .
N12 N 0.6951(4) 0.4102(9) 0.8557(5) 0.083(3) Uani 1 1 d . U . . .
F1 F 0.3509(4) -0.0022(10) 0.7877(5) 0.155(4) Uani 1 1 d . . . . .
C35 C 0.4912(5) 0.6245(9) 0.8095(5) 0.073(3) Uani 1 1 d . U . . .
F2 F 0.3190(4) 0.0792(9) 0.7040(5) 0.153(4) Uani 1 1 d . . . . .
F4 F 0.2734(4) 0.0685(8) 0.7445(6) 0.148(4) Uani 1 1 d . . . . .
C15 C 0.3736(5) 0.2002(11) 0.6357(7) 0.083(4) Uani 1 1 d . U . . .
C14 C 0.4080(5) 0.2239(10) 0.6956(6) 0.079(4) Uani 1 1 d . U . . .
C34 C 0.4394(5) 0.6297(10) 0.7919(6) 0.076(3) Uani 1 1 d . U . . .
C29 C 0.3674(5) 0.4267(10) 0.8103(6) 0.081(4) Uani 1 1 d . U . . .
C12 C 0.4388(5) 0.1576(9) 0.7419(7) 0.078(4) Uani 1 1 d . U . . .
C1 C 0.4987(5) 0.5793(11) 0.9294(6) 0.086(4) Uani 1 1 d . U . . .
H1 H 0.472386 0.621724 0.903072 0.103 Uiso 1 1 calc R . . . .
C10 C 0.5047(5) 0.2197(10) 0.8470(6) 0.077(3) Uani 1 1 d . U . . .
C5 C 0.5410(5) 0.4211(12) 0.9526(7) 0.088(4) Uani 1 1 d . U . . .
F3 F 0.2869(4) -0.0757(8) 0.7101(6) 0.158(4) Uani 1 1 d . . . . .
C38 C 0.5721(5) 0.6370(10) 0.8412(6) 0.080(4) Uani 1 1 d . U . . .
C39 C 0.6235(5) 0.6632(11) 0.8589(6) 0.086(4) Uani 1 1 d . U . . .
C19 C 0.3286(5) 0.2723(11) 0.5434(7) 0.083(4) Uani 1 1 d . U . . .
C36 C 0.5302(5) 0.6981(10) 0.8241(6) 0.080(4) Uani 1 1 d . U . . .
C6 C 0.5424(5) 0.3174(11) 0.9307(6) 0.079(4) Uani 1 1 d . U . . .
C30 C 0.3752(5) 0.5279(10) 0.7913(6) 0.078(3) Uani 1 1 d . U . . .
C9 C 0.5311(5) 0.1315(11) 0.8789(7) 0.087(4) Uani 1 1 d . U . . .
H9 H 0.526721 0.067360 0.860963 0.105 Uiso 1 1 calc R . . . .
C7 C 0.5710(5) 0.2346(11) 0.9649(7) 0.093(4) Uani 1 1 d . U . . .
H7 H 0.593663 0.241923 1.004187 0.111 Uiso 1 1 calc R . . . .
C33 C 0.4054(6) 0.7148(11) 0.7717(6) 0.092(4) Uani 1 1 d . U . . .
H33 H 0.415858 0.778769 0.765391 0.110 Uiso 1 1 calc R . . . .
C43 C 0.7001(5) 0.5939(10) 0.8730(6) 0.084(4) Uani 1 1 d . U . . .
C25 C 0.4062(5) 0.2726(11) 0.8560(6) 0.087(4) Uani 1 1 d . U . . .
H25 H 0.434867 0.230699 0.874531 0.105 Uiso 1 1 calc R . . . .
C28 C 0.3229(5) 0.3921(11) 0.8046(6) 0.089(4) Uani 1 1 d . U . . .
H28 H 0.294201 0.433971 0.786140 0.106 Uiso 1 1 calc R . . . .
C44 C 0.7223(5) 0.4971(11) 0.8661(6) 0.085(4) Uani 1 1 d . U . . .
C32 C 0.3576(5) 0.7047(11) 0.7614(6) 0.089(4) Uani 1 1 d . U . . .
H32 H 0.335759 0.761520 0.747804 0.107 Uiso 1 1 calc R . . . .
C31 C 0.3416(5) 0.6127(12) 0.7707(6) 0.087(4) Uani 1 1 d . U . . .
H31 H 0.308934 0.605859 0.763722 0.104 Uiso 1 1 calc R . . . .
C18 C 0.3078(5) 0.1753(12) 0.5183(7) 0.098(4) Uani 1 1 d . U . . .
H18 H 0.286526 0.168204 0.478763 0.118 Uiso 1 1 calc R . . . .
C16 C 0.3519(5) 0.0991(12) 0.6119(7) 0.097(4) Uani 1 1 d . U . . .
H16 H 0.359524 0.040929 0.635436 0.116 Uiso 1 1 calc R . . . .
C48 C 0.7109(5) 0.3245(12) 0.8418(6) 0.092(4) Uani 1 1 d . U . . .
H48 H 0.691723 0.264058 0.833397 0.111 Uiso 1 1 calc R . . . .
C24 C 0.3335(6) 0.5498(13) 0.5165(7) 0.100(4) Uani 1 1 d . U . . .
H24 H 0.346870 0.610346 0.537980 0.120 Uiso 1 1 calc R . . . .
C4 C 0.5734(6) 0.4568(12) 1.0087(6) 0.095(4) Uani 1 1 d . U . . .
H4 H 0.598359 0.413119 1.035894 0.114 Uiso 1 1 calc R . . . .
C2 C 0.5308(6) 0.6167(13) 0.9838(7) 0.098(4) Uani 1 1 d . U . . .
H2 H 0.526649 0.684272 0.993108 0.117 Uiso 1 1 calc R . . . .
C8 C 0.5637(5) 0.1416(11) 0.9373(8) 0.094(4) Uani 1 1 d . U . . .
H8 H 0.581342 0.083165 0.958562 0.113 Uiso 1 1 calc R . . . .
C20 C 0.3189(5) 0.3697(12) 0.5116(6) 0.084(4) Uani 1 1 d . U . . .
C3 C 0.5681(6) 0.5570(13) 1.0236(7) 0.101(4) Uani 1 1 d . U . . .
H3 H 0.589888 0.582322 1.060474 0.121 Uiso 1 1 calc R . . . .
C26 C 0.3619(5) 0.2363(13) 0.8511(7) 0.105(5) Uani 1 1 d . U . . .
H26 H 0.360603 0.171052 0.865155 0.127 Uiso 1 1 calc R . . . .
C13 C 0.4415(6) 0.0409(9) 0.7449(8) 0.109(6) Uani 1 1 d . U . . .
H13A H 0.471332 0.019816 0.780027 0.164 Uiso 1 1 calc GR . . . .
H13B H 0.442881 0.014275 0.712844 0.164 Uiso 1 1 calc GR . . . .
H13C H 0.412151 0.013802 0.743864 0.164 Uiso 1 1 calc GR . . . .
C37 C 0.5257(6) 0.8170(10) 0.8248(7) 0.111(5) Uani 1 1 d . U . . .
H37A H 0.490604 0.836292 0.805006 0.166 Uiso 1 1 calc GR . . . .
H37B H 0.541440 0.848232 0.806009 0.166 Uiso 1 1 calc GR . . . .
H37C H 0.542102 0.840947 0.863801 0.166 Uiso 1 1 calc GR . . . .
C27 C 0.3203(6) 0.2991(12) 0.8251(7) 0.096(4) Uani 1 1 d . U . . .
H27 H 0.290147 0.277248 0.821591 0.115 Uiso 1 1 calc R . . . .
C23 C 0.3097(6) 0.5561(13) 0.4583(7) 0.103(5) Uani 1 1 d . U . . .
H23 H 0.307104 0.620159 0.440934 0.124 Uiso 1 1 calc R . . . .
C47 C 0.7543(5) 0.3210(13) 0.8394(7) 0.100(4) Uani 1 1 d . U . . .
H47 H 0.763386 0.260358 0.828249 0.120 Uiso 1 1 calc R . . . .
C42 C 0.7227(6) 0.6915(11) 0.8918(7) 0.103(5) Uani 1 1 d . U . . .
H42 H 0.756248 0.701205 0.902631 0.124 Uiso 1 1 calc R . . . .
C22 C 0.2895(5) 0.4682(13) 0.4247(7) 0.105(5) Uani 1 1 d . U . . .
H22 H 0.273358 0.471411 0.384926 0.126 Uiso 1 1 calc R . . . .
C17 C 0.3200(6) 0.0920(12) 0.5542(8) 0.099(4) Uani 1 1 d . U . . .
H17 H 0.305876 0.027414 0.538426 0.119 Uiso 1 1 calc R . . . .
C40 C 0.6464(6) 0.7613(12) 0.8773(7) 0.106(5) Uani 1 1 d . U . . .
H40 H 0.628035 0.818215 0.877728 0.127 Uiso 1 1 calc R . . . .
C21 C 0.2943(5) 0.3739(13) 0.4530(7) 0.099(4) Uani 1 1 d . U . . .
H21 H 0.280516 0.313299 0.431650 0.119 Uiso 1 1 calc R . . . .
C45 C 0.7674(6) 0.4961(14) 0.8663(8) 0.110(5) Uani 1 1 d . U . . .
H45 H 0.786444 0.556925 0.875387 0.133 Uiso 1 1 calc R . . . .
C46 C 0.7840(6) 0.4101(14) 0.8538(7) 0.104(5) Uani 1 1 d . U . . .
H46 H 0.814503 0.409724 0.854798 0.125 Uiso 1 1 calc R . . . .
C41 C 0.6957(6) 0.7719(12) 0.8943(8) 0.119(6) Uani 1 1 d . U . . .
H41 H 0.711356 0.836142 0.907969 0.143 Uiso 1 1 calc R . . . .
B1 B 0.3093(7) 0.015(2) 0.7371(10) 0.117(7) Uani 1 1 d . . . . .
C49 C 0.4276(10) -0.151(2) 0.9053(12) 0.157(6) Uani 1 1 d . U . . .
N13 N 0.4081(8) -0.2261(17) 0.9025(9) 0.167(6) Uani 1 1 d . U . . .
C50 C 0.4503(8) -0.0470(18) 0.9120(10) 0.161(7) Uani 1 1 d . U . . .
H50A H 0.427305 -0.003080 0.880638 0.242 Uiso 1 1 calc GR . . . .
H50B H 0.481278 -0.053580 0.912132 0.242 Uiso 1 1 calc GR . . . .
H50C H 0.457240 -0.016620 0.947540 0.242 Uiso 1 1 calc GR . . . .
F6 F 0.9113(19) 0.601(4) 0.985(2) 0.261(18) Uani 0.41(3) 1 d D U P A 1
F7 F 0.8457(19) 0.696(4) 0.945(2) 0.258(18) Uani 0.41(3) 1 d D U P A 1
F8 F 0.8541(18) 0.584(4) 1.008(2) 0.255(17) Uani 0.41(3) 1 d D U P A 1
F5 F 0.9028(19) 0.718(4) 1.0353(18) 0.255(17) Uani 0.41(3) 1 d D U P A 1
B2 B 0.8786(14) 0.649(3) 0.9937(14) 0.257(17) Uani 0.41(3) 1 d D U P A 1
B3 B 0.8866(8) 0.6275(14) 0.9994(9) 0.152(10) Uani 0.59(3) 1 d D U P A 2
F12 F 0.9362(7) 0.6489(15) 1.0207(12) 0.194(11) Uani 0.59(3) 1 d D U P A 2
F9 F 0.8589(8) 0.7144(16) 0.9759(11) 0.168(9) Uani 0.59(3) 1 d D U P A 2
F10 F 0.8738(8) 0.5464(12) 0.9619(8) 0.162(10) Uani 0.59(3) 1 d D U P A 2
F11 F 0.8849(9) 0.5917(13) 1.0451(9) 0.155(8) Uani 0.59(3) 1 d D U P A 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
Fe0A N3 1.992(11) . ?
Fe0A N7 2.002(10) . ?
Fe0A N9 2.018(10) . ?
Fe0A N2 1.887(10) . ?
Fe0A N1 1.983(11) . ?
Fe0A N8 1.884(10) . ?
Fe0B N11 2.107(10) 2_656 ?
Fe0B N5 2.144(10) . ?
Fe0B N10 2.133(10) 2_656 ?
Fe0B N4 2.111(11) . ?
Fe0B N6 2.332(12) . ?
Fe0B N12 2.295(11) 2_656 ?
N3 N4 1.343(14) . ?
N3 C11 1.376(15) . ?
N7 C29 1.364(15) . ?
N7 C25 1.350(16) . ?
N11 C39 1.362(16) . ?
N11 C43 1.373(16) . ?
N9 N10 1.332(12) . ?
N9 C35 1.374(15) . ?
N5 C15 1.349(17) . ?
N5 C19 1.341(17) . ?
N2 C10 1.360(16) . ?
N2 C6 1.316(16) . ?
N1 C1 1.353(16) . ?
N1 C5 1.357(16) . ?
N8 C34 1.381(16) . ?
N8 C30 1.357(15) . ?
N10 C38 1.375(15) . ?
N4 C14 1.361(15) . ?
N6 C24 1.364(18) . ?
N6 C20 1.381(16) . ?
C11 C12 1.406(17) . ?
C11 C10 1.429(18) . ?
N12 C44 1.336(16) . ?
N12 C48 1.335(17) . ?
F1 B1 1.33(2) . ?
C35 C34 1.416(17) . ?
C35 C36 1.416(17) . ?
F2 B1 1.36(2) . ?
F4 B1 1.40(3) . ?
C15 C14 1.445(19) . ?
C15 C16 1.449(18) . ?
C14 C12 1.405(18) . ?
C34 C33 1.415(18) . ?
C29 C30 1.463(18) . ?
C29 C28 1.379(18) . ?
C12 C13 1.499(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(19) . ?
C10 C9 1.402(18) . ?
C5 C6 1.47(2) . ?
C5 C4 1.40(2) . ?
F3 B1 1.36(2) . ?
C38 C39 1.441(18) . ?
C38 C36 1.374(17) . ?
C39 C40 1.404(19) . ?
C19 C18 1.405(19) . ?
C19 C20 1.459(19) . ?
C36 C37 1.532(18) . ?
C6 C7 1.387(17) . ?
C30 C31 1.405(18) . ?
C9 H9 0.9300 . ?
C9 C8 1.38(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.37(2) . ?
C33 H33 0.9300 . ?
C33 C32 1.362(19) . ?
C43 C44 1.477(19) . ?
C43 C42 1.394(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(19) . ?
C28 H28 0.9300 . ?
C28 C27 1.337(19) . ?
C44 C45 1.395(19) . ?
C32 H32 0.9300 . ?
C32 C31 1.354(19) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.36(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.36(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.380(19) . ?
C24 H24 0.9300 . ?
C24 C23 1.36(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.34(2) . ?
C8 H8 0.9300 . ?
C20 C21 1.368(19) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.365(19) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.38(2) . ?
C47 H47 0.9300 . ?
C47 C46 1.39(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.35(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.40(2) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.35(2) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.33(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.12(3) . ?
C49 C50 1.47(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.31(3) . ?
F7 B2 1.32(3) . ?
F8 B2 1.31(3) . ?
F5 B2 1.31(3) . ?
B3 F12 1.357(17) . ?
B3 F9 1.348(17) . ?
B3 F10 1.363(17) . ?
B3 F11 1.356(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe0A N7 86.4(4) . . ?
N3 Fe0A N9 99.4(4) . . ?
N7 Fe0A N9 160.3(4) . . ?
N2 Fe0A N3 80.4(5) . . ?
N2 Fe0A N7 94.2(4) . . ?
N2 Fe0A N9 105.3(4) . . ?
N2 Fe0A N1 80.1(5) . . ?
N1 Fe0A N3 160.5(4) . . ?
N1 Fe0A N7 96.4(4) . . ?
N1 Fe0A N9 84.4(4) . . ?
N8 Fe0A N3 104.1(4) . . ?
N8 Fe0A N7 79.7(4) . . ?
N8 Fe0A N9 80.6(4) . . ?
N8 Fe0A N2 172.0(5) . . ?
N8 Fe0A N1 95.4(4) . . ?
N11 Fe0B N5 143.4(4) 2_656 . ?
N11 Fe0B N10 76.6(4) 2_656 2_656 ?
N11 Fe0B N4 128.7(4) 2_656 . ?
N11 Fe0B N6 83.1(4) 2_656 . ?
N11 Fe0B N12 72.2(4) 2_656 2_656 ?
N5 Fe0B N6 70.7(4) . . ?
N5 Fe0B N12 85.0(4) . 2_656 ?
N10 Fe0B N5 127.7(4) 2_656 . ?
N10 Fe0B N6 91.5(4) 2_656 . ?
N10 Fe0B N12 146.8(4) 2_656 2_656 ?
N4 Fe0B N5 77.8(4) . . ?
N4 Fe0B N10 101.5(4) . 2_656 ?
N4 Fe0B N6 147.5(4) . . ?
N4 Fe0B N12 89.7(4) . 2_656 ?
N12 Fe0B N6 95.7(4) 2_656 . ?
N4 N3 Fe0A 135.5(8) . . ?
N4 N3 C11 109.2(10) . . ?
C11 N3 Fe0A 112.1(9) . . ?
C29 N7 Fe0A 115.0(9) . . ?
C25 N7 Fe0A 128.1(9) . . ?
C25 N7 C29 116.8(11) . . ?
C39 N11 Fe0B 116.4(8) . 2_656 ?
C39 N11 C43 120.2(11) . . ?
C43 N11 Fe0B 120.9(9) . 2_656 ?
N10 N9 Fe0A 134.4(8) . . ?
N10 N9 C35 109.7(9) . . ?
C35 N9 Fe0A 111.0(8) . . ?
C15 N5 Fe0B 114.4(9) . . ?
C19 N5 Fe0B 123.8(9) . . ?
C19 N5 C15 120.9(12) . . ?
C10 N2 Fe0A 118.6(9) . . ?
C6 N2 Fe0A 120.5(9) . . ?
C6 N2 C10 119.9(11) . . ?
C1 N1 Fe0A 128.0(9) . . ?
C1 N1 C5 117.6(13) . . ?
C5 N1 Fe0A 114.0(10) . . ?
C34 N8 Fe0A 118.6(8) . . ?
C30 N8 Fe0A 120.7(9) . . ?
C30 N8 C34 120.1(10) . . ?
N9 N10 Fe0B 138.4(8) . 2_656 ?
N9 N10 C38 106.6(9) . . ?
C38 N10 Fe0B 114.2(8) . 2_656 ?
N3 N4 Fe0B 138.4(7) . . ?
N3 N4 C14 107.3(10) . . ?
C14 N4 Fe0B 113.2(9) . . ?
C24 N6 Fe0B 128.1(10) . . ?
C24 N6 C20 117.2(13) . . ?
C20 N6 Fe0B 114.7(10) . . ?
N3 C11 C12 109.1(12) . . ?
N3 C11 C10 114.4(12) . . ?
C12 C11 C10 136.4(12) . . ?
C44 N12 Fe0B 114.7(10) . 2_656 ?
C48 N12 Fe0B 127.6(9) . 2_656 ?
C48 N12 C44 117.5(12) . . ?
N9 C35 C34 115.7(11) . . ?
N9 C35 C36 108.5(11) . . ?
C36 C35 C34 135.4(12) . . ?
N5 C15 C14 114.6(11) . . ?
N5 C15 C16 119.0(14) . . ?
C14 C15 C16 126.3(15) . . ?
N4 C14 C15 118.7(12) . . ?
N4 C14 C12 111.0(12) . . ?
C12 C14 C15 130.2(12) . . ?
N8 C34 C35 111.3(10) . . ?
N8 C34 C33 117.9(12) . . ?
C33 C34 C35 130.7(13) . . ?
N7 C29 C30 113.1(11) . . ?
N7 C29 C28 121.1(13) . . ?
C28 C29 C30 125.8(12) . . ?
C11 C12 C13 126.6(14) . . ?
C14 C12 C11 103.1(11) . . ?
C14 C12 C13 130.2(14) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(14) . . ?
C2 C1 H1 118.8 . . ?
N2 C10 C11 111.7(11) . . ?
N2 C10 C9 119.1(13) . . ?
C9 C10 C11 129.1(14) . . ?
N1 C5 C6 113.4(13) . . ?
N1 C5 C4 120.9(15) . . ?
C4 C5 C6 125.8(14) . . ?
N10 C38 C39 116.7(12) . . ?
C36 C38 N10 111.7(11) . . ?
C36 C38 C39 131.6(13) . . ?
N11 C39 C38 113.5(12) . . ?
N11 C39 C40 119.9(13) . . ?
C40 C39 C38 126.5(14) . . ?
N5 C19 C18 121.9(14) . . ?
N5 C19 C20 113.5(12) . . ?
C18 C19 C20 124.6(14) . . ?
C35 C36 C37 126.7(13) . . ?
C38 C36 C35 103.4(11) . . ?
C38 C36 C37 129.7(13) . . ?
N2 C6 C5 111.3(11) . . ?
N2 C6 C7 124.4(14) . . ?
C7 C6 C5 124.3(15) . . ?
N8 C30 C29 111.2(11) . . ?
N8 C30 C31 121.5(13) . . ?
C31 C30 C29 127.1(12) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.8(14) . . ?
C8 C9 H9 120.6 . . ?
C6 C7 H7 122.2 . . ?
C8 C7 C6 115.7(15) . . ?
C8 C7 H7 122.2 . . ?
C34 C33 H33 119.4 . . ?
C32 C33 C34 121.1(14) . . ?
C32 C33 H33 119.4 . . ?
N11 C43 C44 112.2(11) . . ?
N11 C43 C42 119.3(13) . . ?
C42 C43 C44 128.5(13) . . ?
N7 C25 H25 118.4 . . ?
N7 C25 C26 123.1(13) . . ?
C26 C25 H25 118.4 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 120.9(14) . . ?
C27 C28 H28 119.5 . . ?
N12 C44 C43 116.3(12) . . ?
N12 C44 C45 120.9(14) . . ?
C45 C44 C43 122.6(13) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(13) . . ?
C31 C32 H32 119.7 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.7(13) . . ?
C32 C31 H31 120.6 . . ?
C19 C18 H18 121.3 . . ?
C17 C18 C19 117.3(15) . . ?
C17 C18 H18 121.3 . . ?
C15 C16 H16 121.1 . . ?
C17 C16 C15 117.8(15) . . ?
C17 C16 H16 121.1 . . ?
N12 C48 H48 118.3 . . ?
N12 C48 C47 123.4(15) . . ?
C47 C48 H48 118.3 . . ?
N6 C24 H24 118.6 . . ?
C23 C24 N6 122.8(16) . . ?
C23 C24 H24 118.6 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(15) . . ?
C3 C4 H4 120.1 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(16) . . ?
C3 C2 H2 119.6 . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 122.0(13) . . ?
C7 C8 H8 119.0 . . ?
N6 C20 C19 115.7(13) . . ?
C21 C20 N6 121.3(15) . . ?
C21 C20 C19 123.0(14) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 C4 118.5(15) . . ?
C2 C3 H3 120.8 . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.2(15) . . ?
C27 C26 H26 120.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 119.8(15) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.5(17) . . ?
C22 C23 H23 119.7 . . ?
C48 C47 H47 120.7 . . ?
C48 C47 C46 118.5(16) . . ?
C46 C47 H47 120.7 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.9(14) . . ?
C41 C42 H42 120.1 . . ?
C23 C22 H22 121.3 . . ?
C23 C22 C21 117.4(15) . . ?
C21 C22 H22 121.3 . . ?
C18 C17 H17 118.6 . . ?
C16 C17 C18 122.9(14) . . ?
C16 C17 H17 118.6 . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.0(15) . . ?
C41 C40 H40 120.5 . . ?
C20 C21 C22 120.8(15) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.7(15) . . ?
C46 C45 H45 119.2 . . ?
C47 C46 H46 121.1 . . ?
C45 C46 C47 117.7(15) . . ?
C45 C46 H46 121.1 . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.6(14) . . ?
C40 C41 H41 119.2 . . ?
F1 B1 F2 111.2(16) . . ?
F1 B1 F4 110(2) . . ?
F1 B1 F3 111(2) . . ?
F2 B1 F4 105.4(18) . . ?
F3 B1 F2 113(2) . . ?
F3 B1 F4 106.0(15) . . ?
N13 C49 C50 174(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 107(2) . . ?
F8 B2 F6 112(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 109(2) . . ?
F5 B2 F6 109(2) . . ?
F5 B2 F7 111(2) . . ?
F12 B3 F10 107.5(16) . . ?
F9 B3 F12 109.6(16) . . ?
F9 B3 F10 114.1(19) . . ?
F9 B3 F11 113.4(18) . . ?
F11 B3 F12 104.5(18) . . ?
F11 B3 F10 107.1(16) . . ?

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
Fe0A N3 N4 Fe0B 37.2(18) . . . . ?
Fe0A N3 N4 C14 -155.9(9) . . . . ?
Fe0A N3 C11 C12 159.5(8) . . . . ?
Fe0A N3 C11 C10 -16.6(13) . . . . ?
Fe0A N7 C29 C30 -4.4(15) . . . . ?
Fe0A N7 C29 C28 175.2(10) . . . . ?
Fe0A N7 C25 C26 -175.3(11) . . . . ?
Fe0A N9 N10 Fe0B 40.4(17) . . . 2_656 ?
Fe0A N9 N10 C38 -151.4(10) . . . . ?
Fe0A N9 C35 C34 -17.6(14) . . . . ?
Fe0A N9 C35 C36 156.5(9) . . . . ?
Fe0A N2 C10 C11 6.0(13) . . . . ?
Fe0A N2 C10 C9 -170.3(9) . . . . ?
Fe0A N2 C6 C5 -6.0(14) . . . . ?
Fe0A N2 C6 C7 172.3(10) . . . . ?
Fe0A N1 C1 C2 -169.1(10) . . . . ?
Fe0A N1 C5 C6 -8.8(13) . . . . ?
Fe0A N1 C5 C4 171.9(10) . . . . ?
Fe0A N8 C34 C35 2.5(14) . . . . ?
Fe0A N8 C34 C33 -173.9(10) . . . . ?
Fe0A N8 C30 C29 -0.9(15) . . . . ?
Fe0A N8 C30 C31 174.4(10) . . . . ?
Fe0B N11 C39 C38 -18.3(15) 2_656 . . . ?
Fe0B N11 C39 C40 160.4(11) 2_656 . . . ?
Fe0B N11 C43 C44 21.7(16) 2_656 . . . ?
Fe0B N11 C43 C42 -158.9(12) 2_656 . . . ?
Fe0B N5 C15 C14 -12.5(14) . . . . ?
Fe0B N5 C15 C16 164.0(10) . . . . ?
Fe0B N5 C19 C18 -164.8(10) . . . . ?
Fe0B N5 C19 C20 14.5(16) . . . . ?
Fe0B N10 C38 C39 -6.7(15) 2_656 . . . ?
Fe0B N10 C38 C36 173.0(9) 2_656 . . . ?
Fe0B N4 C14 C15 -5.9(14) . . . . ?
Fe0B N4 C14 C12 171.7(8) . . . . ?
Fe0B N6 C24 C23 179.4(11) . . . . ?
Fe0B N6 C20 C19 -3.3(14) . . . . ?
Fe0B N6 C20 C21 179.5(10) . . . . ?
Fe0B N12 C44 C43 -3.5(16) 2_656 . . . ?
Fe0B N12 C44 C45 -179.3(11) 2_656 . . . ?
Fe0B N12 C48 C47 176.1(10) 2_656 . . . ?
N3 Fe0A N2 C10 -11.9(9) . . . . ?
N3 Fe0A N2 C6 179.7(10) . . . . ?
N3 Fe0A N8 C34 -106.9(9) . . . . ?
N3 Fe0A N8 C30 82.5(10) . . . . ?
N3 N4 C14 C15 -176.5(11) . . . . ?
N3 N4 C14 C12 1.1(14) . . . . ?
N3 C11 C12 C14 4.0(13) . . . . ?
N3 C11 C12 C13 -174.6(12) . . . . ?
N3 C11 C10 N2 7.6(15) . . . . ?
N3 C11 C10 C9 -176.6(12) . . . . ?
N7 Fe0A N2 C10 73.8(9) . . . . ?
N7 Fe0A N2 C6 -94.6(10) . . . . ?
N7 Fe0A N8 C34 169.5(10) . . . . ?
N7 Fe0A N8 C30 -1.1(9) . . . . ?
N7 C29 C30 N8 3.5(16) . . . . ?
N7 C29 C30 C31 -171.5(13) . . . . ?
N7 C29 C28 C27 2(2) . . . . ?
N7 C25 C26 C27 -1(2) . . . . ?
N11 C39 C40 C41 -1(2) . . . . ?
N11 C43 C44 N12 -10.5(18) . . . . ?
N11 C43 C44 C45 165.2(14) . . . . ?
N11 C43 C42 C41 -1(2) . . . . ?
N9 Fe0A N2 C10 -109.1(9) . . . . ?
N9 Fe0A N2 C6 82.5(10) . . . . ?
N9 Fe0A N8 C34 -9.4(9) . . . . ?
N9 Fe0A N8 C30 180.0(10) . . . . ?
N9 N10 C38 C39 -178.1(11) . . . . ?
N9 N10 C38 C36 1.5(15) . . . . ?
N9 C35 C34 N8 10.6(16) . . . . ?
N9 C35 C34 C33 -173.6(14) . . . . ?
N9 C35 C36 C38 3.1(15) . . . . ?
N9 C35 C36 C37 -172.2(14) . . . . ?
N5 C15 C14 N4 12.6(17) . . . . ?
N5 C15 C14 C12 -164.5(12) . . . . ?
N5 C15 C16 C17 4(2) . . . . ?
N5 C19 C18 C17 0(2) . . . . ?
N5 C19 C20 N6 -6.1(17) . . . . ?
N5 C19 C20 C21 171.0(12) . . . . ?
N2 C10 C9 C8 -0.1(19) . . . . ?
N2 C6 C7 C8 -4(2) . . . . ?
N1 Fe0A N2 C10 169.5(9) . . . . ?
N1 Fe0A N2 C6 1.1(9) . . . . ?
N1 Fe0A N8 C34 74.0(10) . . . . ?
N1 Fe0A N8 C30 -96.6(9) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
N1 C5 C6 N2 9.5(16) . . . . ?
N1 C5 C6 C7 -168.8(12) . . . . ?
N1 C5 C4 C3 -1(2) . . . . ?
N8 C34 C33 C32 1(2) . . . . ?
N8 C30 C31 C32 -2(2) . . . . ?
N10 N9 C35 C34 -176.5(11) . . . . ?
N10 N9 C35 C36 -2.4(14) . . . . ?
N10 C38 C39 N11 16.4(18) . . . . ?
N10 C38 C39 C40 -162.2(14) . . . . ?
N10 C38 C36 C35 -2.9(15) . . . . ?
N10 C38 C36 C37 172.3(14) . . . . ?
N4 N3 C11 C12 -3.6(13) . . . . ?
N4 N3 C11 C10 -179.7(10) . . . . ?
N4 C14 C12 C11 -3.1(14) . . . . ?
N4 C14 C12 C13 175.4(13) . . . . ?
N6 C24 C23 C22 0(2) . . . . ?
N6 C20 C21 C22 2(2) . . . . ?
C11 N3 N4 Fe0B -165.3(9) . . . . ?
C11 N3 N4 C14 1.5(13) . . . . ?
C11 C10 C9 C8 -175.6(13) . . . . ?
N12 C44 C45 C46 3(2) . . . . ?
N12 C48 C47 C46 2(2) . . . . ?
C35 N9 N10 Fe0B -167.6(9) . . . 2_656 ?
C35 N9 N10 C38 0.6(13) . . . . ?
C35 C34 C33 C32 -174.5(14) . . . . ?
C15 N5 C19 C18 3(2) . . . . ?
C15 N5 C19 C20 -177.4(11) . . . . ?
C15 C14 C12 C11 174.1(13) . . . . ?
C15 C14 C12 C13 -7(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C14 C15 C16 C17 179.7(13) . . . . ?
C34 N8 C30 C29 -171.4(11) . . . . ?
C34 N8 C30 C31 4.0(19) . . . . ?
C34 C35 C36 C38 175.6(15) . . . . ?
C34 C35 C36 C37 0(3) . . . . ?
C34 C33 C32 C31 1(2) . . . . ?
C29 N7 C25 C26 3(2) . . . . ?
C29 C30 C31 C32 172.3(14) . . . . ?
C29 C28 C27 C26 -1(2) . . . . ?
C12 C11 C10 N2 -167.2(13) . . . . ?
C12 C11 C10 C9 9(2) . . . . ?
C1 N1 C5 C6 178.1(11) . . . . ?
C1 N1 C5 C4 -1.2(18) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C10 N2 C6 C5 -174.2(10) . . . . ?
C10 N2 C6 C7 4.1(19) . . . . ?
C10 C11 C12 C14 178.9(14) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C10 C9 C8 C7 0(2) . . . . ?
C5 N1 C1 C2 2.9(19) . . . . ?
C5 C6 C7 C8 174.2(12) . . . . ?
C5 C4 C3 C2 2(2) . . . . ?
C38 C39 C40 C41 177.8(16) . . . . ?
C39 N11 C43 C44 -176.9(12) . . . . ?
C39 N11 C43 C42 2(2) . . . . ?
C39 C38 C36 C35 176.7(14) . . . . ?
C39 C38 C36 C37 -8(3) . . . . ?
C39 C40 C41 C42 3(3) . . . . ?
C19 N5 C15 C14 178.3(11) . . . . ?
C19 N5 C15 C16 -5.2(18) . . . . ?
C19 C18 C17 C16 -2(2) . . . . ?
C19 C20 C21 C22 -174.9(13) . . . . ?
C36 C35 C34 N8 -161.5(14) . . . . ?
C36 C35 C34 C33 14(3) . . . . ?
C36 C38 C39 N11 -163.2(14) . . . . ?
C36 C38 C39 C40 18(3) . . . . ?
C6 N2 C10 C11 174.4(11) . . . . ?
C6 N2 C10 C9 -1.9(17) . . . . ?
C6 C5 C4 C3 179.7(13) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C30 N8 C34 C35 173.1(11) . . . . ?
C30 N8 C34 C33 -3.3(18) . . . . ?
C30 C29 C28 C27 -178.0(14) . . . . ?
C33 C32 C31 C30 0(2) . . . . ?
C43 N11 C39 C38 179.5(12) . . . . ?
C43 N11 C39 C40 -2(2) . . . . ?
C43 C44 C45 C46 -172.6(15) . . . . ?
C43 C42 C41 C40 -2(3) . . . . ?
C25 N7 C29 C30 177.4(12) . . . . ?
C25 N7 C29 C28 -3.0(19) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C28 C29 C30 N8 -176.1(13) . . . . ?
C28 C29 C30 C31 9(2) . . . . ?
C44 N12 C48 C47 2(2) . . . . ?
C44 C43 C42 C41 178.7(16) . . . . ?
C44 C45 C46 C47 1(3) . . . . ?
C18 C19 C20 N6 173.1(13) . . . . ?
C18 C19 C20 C21 -10(2) . . . . ?
C16 C15 C14 N4 -163.7(12) . . . . ?
C16 C15 C14 C12 19(2) . . . . ?
C48 N12 C44 C43 171.4(12) . . . . ?
C48 N12 C44 C45 -4(2) . . . . ?
C48 C47 C46 C45 -4(2) . . . . ?
C24 N6 C20 C19 175.2(12) . . . . ?
C24 N6 C20 C21 -2.0(19) . . . . ?
C24 C23 C22 C21 0(2) . . . . ?
C4 C5 C6 N2 -171.3(13) . . . . ?
C4 C5 C6 C7 10(2) . . . . ?
C20 N6 C24 C23 1(2) . . . . ?
C20 C19 C18 C17 -179.0(14) . . . . ?
C23 C22 C21 C20 -1(2) . . . . ?
C42 C43 C44 N12 170.2(15) . . . . ?
C42 C43 C44 C45 -14(3) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       'Spin crossover'
####################################################################### 
# 
# 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_fe4_200ps
_database_code_depnum_ccdc_archive 'CCDC 2195545'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_200ps           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_200ps           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.825 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_200ps           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.20 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_200ps           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01862 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_200ps           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.520        954 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form


_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.825
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4494
_diffrn_reflns_point_group_measured_fraction_full 0.825
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.451
_diffrn_reflns_theta_max         25.451
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4095
_reflns_number_total             4494
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.1015
_refine_ls_restrained_S_all      1.281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1134P)²+43.2189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2439
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46872(5) 0.42523(11) 0.83372(6) 0.0611(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37819(5) 0.43124(12) 0.64337(7) 0.0690(5) Uani 1 1 d . . . . .
N3 N 0.4505(3) 0.3274(6) 0.7689(4) 0.063(2) Uani 1 1 d . U . . .
N7 N 0.4100(3) 0.3668(7) 0.8354(3) 0.064(2) Uani 1 1 d . U . . .
N11 N 0.6505(3) 0.5827(7) 0.8585(4) 0.074(2) Uani 1 1 d . U . . .
N9 N 0.5118(3) 0.5255(6) 0.8210(3) 0.062(2) Uani 1 1 d . U . . .
N5 N 0.3597(3) 0.2836(7) 0.6010(4) 0.068(2) Uani 1 1 d . U . . .
N2 N 0.5121(3) 0.3114(6) 0.8744(4) 0.066(2) Uani 1 1 d . U . . .
N1 N 0.5039(3) 0.4829(7) 0.9127(4) 0.068(2) Uani 1 1 d . U . . .
N8 N 0.4220(3) 0.5373(6) 0.7995(3) 0.064(2) Uani 1 1 d . U . . .
N10 N 0.5614(3) 0.5325(6) 0.8404(3) 0.062(2) Uani 1 1 d . U . . .
N4 N 0.4157(3) 0.3250(6) 0.7128(4) 0.063(2) Uani 1 1 d . U . . .
N6 N 0.3384(3) 0.4580(7) 0.5437(4) 0.082(3) Uani 1 1 d . U . . .
C11 C 0.4659(4) 0.2282(8) 0.7866(5) 0.064(3) Uani 1 1 d . U . . .
N12 N 0.6948(3) 0.4116(7) 0.8553(4) 0.073(2) Uani 1 1 d . U . . .
F1 F 0.3514(3) -0.0016(8) 0.7882(4) 0.147(3) Uani 1 1 d . . . . .
C35 C 0.4913(4) 0.6238(8) 0.8101(4) 0.066(3) Uani 1 1 d . U . . .
F2 F 0.3188(3) 0.0787(8) 0.7040(4) 0.147(3) Uani 1 1 d . . . . .
F4 F 0.2739(3) 0.0686(7) 0.7447(5) 0.141(3) Uani 1 1 d . . . . .
C15 C 0.3726(4) 0.1999(9) 0.6355(5) 0.074(3) Uani 1 1 d . U . . .
C14 C 0.4084(4) 0.2219(8) 0.6961(5) 0.069(3) Uani 1 1 d . U . . .
C34 C 0.4390(4) 0.6299(8) 0.7914(4) 0.068(3) Uani 1 1 d . U . . .
C29 C 0.3679(4) 0.4278(9) 0.8100(5) 0.073(3) Uani 1 1 d . U . . .
C12 C 0.4391(4) 0.1577(8) 0.7423(5) 0.068(3) Uani 1 1 d . U . . .
C1 C 0.4989(4) 0.5794(9) 0.9295(5) 0.077(3) Uani 1 1 d . U . . .
H1 H 0.472685 0.621845 0.903133 0.093 Uiso 1 1 calc R . . . .
C10 C 0.5047(4) 0.2191(8) 0.8474(5) 0.068(3) Uani 1 1 d . U . . .
C5 C 0.5410(4) 0.4210(9) 0.9529(5) 0.076(3) Uani 1 1 d . U . . .
F3 F 0.2872(3) -0.0746(7) 0.7103(5) 0.147(3) Uani 1 1 d . . . . .
C38 C 0.5722(4) 0.6368(8) 0.8412(4) 0.070(3) Uani 1 1 d . U . . .
C39 C 0.6236(4) 0.6642(9) 0.8592(5) 0.082(3) Uani 1 1 d . U . . .
C19 C 0.3283(4) 0.2737(10) 0.5437(5) 0.076(3) Uani 1 1 d . U . . .
C36 C 0.5297(4) 0.6969(8) 0.8236(4) 0.072(3) Uani 1 1 d . U . . .
C6 C 0.5431(4) 0.3195(8) 0.9320(5) 0.068(3) Uani 1 1 d . U . . .
C30 C 0.3753(4) 0.5281(8) 0.7908(4) 0.066(3) Uani 1 1 d . U . . .
C9 C 0.5310(4) 0.1301(9) 0.8783(5) 0.080(3) Uani 1 1 d . U . . .
H9 H 0.526909 0.066613 0.859826 0.096 Uiso 1 1 calc R . . . .
C7 C 0.5706(4) 0.2334(10) 0.9648(5) 0.086(3) Uani 1 1 d . U . . .
H7 H 0.593135 0.239435 1.004143 0.104 Uiso 1 1 calc R . . . .
C33 C 0.4064(5) 0.7158(9) 0.7714(5) 0.081(3) Uani 1 1 d . U . . .
H33 H 0.417086 0.779707 0.765269 0.097 Uiso 1 1 calc R . . . .
C43 C 0.6995(4) 0.5939(9) 0.8739(5) 0.080(3) Uani 1 1 d . U . . .
C25 C 0.4062(4) 0.2730(9) 0.8561(5) 0.080(3) Uani 1 1 d . U . . .
H25 H 0.434888 0.231071 0.874586 0.096 Uiso 1 1 calc R . . . .
C28 C 0.3227(4) 0.3938(10) 0.8038(5) 0.083(3) Uani 1 1 d . U . . .
H28 H 0.294203 0.436025 0.785343 0.100 Uiso 1 1 calc R . . . .
C44 C 0.7224(4) 0.4998(10) 0.8656(5) 0.084(3) Uani 1 1 d . U . . .
C32 C 0.3583(5) 0.7038(9) 0.7611(5) 0.081(3) Uani 1 1 d . U . . .
H32 H 0.336383 0.760417 0.747302 0.098 Uiso 1 1 calc R . . . .
C31 C 0.3414(4) 0.6119(10) 0.7704(5) 0.083(3) Uani 1 1 d . U . . .
H31 H 0.308824 0.605323 0.763520 0.099 Uiso 1 1 calc R . . . .
C18 C 0.3082(4) 0.1774(10) 0.5184(6) 0.090(3) Uani 1 1 d . U . . .
H18 H 0.287445 0.170400 0.478822 0.108 Uiso 1 1 calc R . . . .
C16 C 0.3526(5) 0.0999(9) 0.6123(6) 0.085(3) Uani 1 1 d . U . . .
H16 H 0.361434 0.041504 0.635892 0.102 Uiso 1 1 calc R . . . .
C48 C 0.7107(4) 0.3262(10) 0.8419(5) 0.083(3) Uani 1 1 d . U . . .
H48 H 0.691219 0.266101 0.832904 0.099 Uiso 1 1 calc R . . . .
C24 C 0.3329(5) 0.5482(10) 0.5161(6) 0.089(3) Uani 1 1 d . U . . .
H24 H 0.345261 0.608576 0.537974 0.107 Uiso 1 1 calc R . . . .
C4 C 0.5735(4) 0.4553(11) 1.0093(5) 0.085(3) Uani 1 1 d . U . . .
H4 H 0.598057 0.411000 1.036537 0.102 Uiso 1 1 calc R . . . .
C2 C 0.5312(5) 0.6175(11) 0.9846(5) 0.090(3) Uani 1 1 d . U . . .
H2 H 0.527373 0.684842 0.994396 0.108 Uiso 1 1 calc R . . . .
C8 C 0.5632(4) 0.1394(10) 0.9373(6) 0.085(3) Uani 1 1 d . U . . .
H8 H 0.580303 0.080757 0.958665 0.102 Uiso 1 1 calc R . . . .
C20 C 0.3190(4) 0.3709(9) 0.5116(5) 0.073(3) Uani 1 1 d . U . . .
C3 C 0.5687(5) 0.5544(11) 1.0239(5) 0.093(4) Uani 1 1 d . U . . .
H3 H 0.590983 0.579080 1.060702 0.112 Uiso 1 1 calc R . . . .
C26 C 0.3620(4) 0.2365(10) 0.8512(5) 0.090(3) Uani 1 1 d . U . . .
H26 H 0.360928 0.171320 0.865536 0.108 Uiso 1 1 calc R . . . .
C13 C 0.4412(5) 0.0404(8) 0.7444(6) 0.099(4) Uani 1 1 d . U . . .
H13A H 0.472969 0.018230 0.776650 0.148 Uiso 1 1 calc GR . . . .
H13B H 0.437776 0.013991 0.709637 0.148 Uiso 1 1 calc GR . . . .
H13C H 0.414116 0.014108 0.748388 0.148 Uiso 1 1 calc GR . . . .
C37 C 0.5261(5) 0.8139(9) 0.8246(6) 0.098(4) Uani 1 1 d . U . . .
H37A H 0.491349 0.834754 0.801234 0.148 Uiso 1 1 calc GR . . . .
H37B H 0.545331 0.844707 0.809848 0.148 Uiso 1 1 calc GR . . . .
H37C H 0.539271 0.836967 0.863358 0.148 Uiso 1 1 calc GR . . . .
C27 C 0.3199(5) 0.2983(10) 0.8248(6) 0.094(4) Uani 1 1 d . U . . .
H27 H 0.289780 0.275997 0.821039 0.113 Uiso 1 1 calc R . . . .
C23 C 0.3102(4) 0.5569(11) 0.4577(5) 0.093(4) Uani 1 1 d . U . . .
H23 H 0.308553 0.620793 0.440615 0.111 Uiso 1 1 calc R . . . .
C47 C 0.7551(5) 0.3214(11) 0.8404(5) 0.095(4) Uani 1 1 d . U . . .
H47 H 0.765025 0.260272 0.830657 0.114 Uiso 1 1 calc R . . . .
C42 C 0.7230(5) 0.6910(11) 0.8922(6) 0.102(4) Uani 1 1 d . U . . .
H42 H 0.756583 0.699707 0.902677 0.123 Uiso 1 1 calc R . . . .
C22 C 0.2898(5) 0.4682(12) 0.4250(6) 0.098(4) Uani 1 1 d . U . . .
H22 H 0.273108 0.471612 0.385131 0.118 Uiso 1 1 calc R . . . .
C17 C 0.3204(5) 0.0921(11) 0.5548(6) 0.096(4) Uani 1 1 d . U . . .
H17 H 0.305920 0.027734 0.539218 0.116 Uiso 1 1 calc R . . . .
C40 C 0.6468(5) 0.7621(10) 0.8778(6) 0.096(4) Uani 1 1 d . U . . .
H40 H 0.628494 0.818988 0.878579 0.115 Uiso 1 1 calc R . . . .
C21 C 0.2944(5) 0.3750(12) 0.4517(5) 0.098(4) Uani 1 1 d . U . . .
H21 H 0.281238 0.314524 0.430158 0.118 Uiso 1 1 calc R . . . .
C45 C 0.7675(5) 0.4984(12) 0.8665(6) 0.107(4) Uani 1 1 d . U . . .
H45 H 0.786906 0.558729 0.875915 0.129 Uiso 1 1 calc R . . . .
C46 C 0.7834(5) 0.4113(12) 0.8539(6) 0.102(4) Uani 1 1 d . U . . .
H46 H 0.813602 0.411321 0.854298 0.122 Uiso 1 1 calc R . . . .
C41 C 0.6960(5) 0.7727(10) 0.8945(7) 0.111(5) Uani 1 1 d . U . . .
H41 H 0.711757 0.836974 0.907793 0.133 Uiso 1 1 calc R . . . .
B1 B 0.3095(6) 0.0163(14) 0.7368(7) 0.096(5) Uani 1 1 d . . . . .
C49 C 0.4289(7) -0.1452(18) 0.9059(8) 0.135(5) Uani 1 1 d . U . . .
N13 N 0.4088(6) -0.2255(14) 0.9029(6) 0.144(5) Uani 1 1 d . U . . .
C50 C 0.4500(7) -0.0446(15) 0.9112(8) 0.148(5) Uani 1 1 d . U . . .
H50A H 0.427942 -0.004133 0.877724 0.222 Uiso 1 1 calc GR . . . .
H50B H 0.482422 -0.051051 0.914958 0.222 Uiso 1 1 calc GR . . . .
H50C H 0.453769 -0.010636 0.944646 0.222 Uiso 1 1 calc GR . . . .
F6 F 0.9128(16) 0.606(4) 0.9823(15) 0.193(14) Uani 0.34(2) 1 d D U P A 1
F7 F 0.8469(16) 0.702(3) 0.9475(15) 0.195(14) Uani 0.34(2) 1 d D U P A 1
F8 F 0.8554(14) 0.583(3) 1.0069(16) 0.201(14) Uani 0.34(2) 1 d D U P A 1
F5 F 0.9057(15) 0.719(3) 1.0377(13) 0.205(14) Uani 0.34(2) 1 d D U P A 1
B2 B 0.8810(12) 0.651(3) 0.9949(12) 0.197(13) Uani 0.34(2) 1 d D U P A 1
B3 B 0.8863(7) 0.6291(13) 0.9991(8) 0.135(8) Uani 0.66(2) 1 d D U P A 2
F12 F 0.9353(6) 0.6481(13) 1.0222(10) 0.197(9) Uani 0.66(2) 1 d D U P A 2
F9 F 0.8591(7) 0.7141(14) 0.9763(9) 0.170(8) Uani 0.66(2) 1 d D U P A 2
F10 F 0.8753(7) 0.5502(12) 0.9624(6) 0.161(8) Uani 0.66(2) 1 d D U P A 2
F11 F 0.8845(8) 0.5931(12) 1.0439(8) 0.153(6) Uani 0.66(2) 1 d D U P A 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
Fe0A N3 1.994(8) . ?
Fe0A N7 1.990(8) . ?
Fe0A N9 2.007(8) . ?
Fe0A N2 1.901(8) . ?
Fe0A N1 1.982(9) . ?
Fe0A N8 1.903(8) . ?
Fe0B N11 2.125(9) 2_656 ?
Fe0B N5 2.135(8) . ?
Fe0B N10 2.125(8) 2_656 ?
Fe0B N4 2.121(8) . ?
Fe0B N6 2.352(10) . ?
Fe0B N12 2.292(9) 2_656 ?
N3 N4 1.338(11) . ?
N3 C11 1.356(12) . ?
N7 C29 1.361(13) . ?
N7 C25 1.359(14) . ?
N11 C39 1.344(14) . ?
N11 C43 1.354(14) . ?
N9 N10 1.345(10) . ?
N9 C35 1.372(12) . ?
N5 C15 1.344(14) . ?
N5 C19 1.350(13) . ?
N2 C10 1.349(13) . ?
N2 C6 1.354(13) . ?
N1 C1 1.357(13) . ?
N1 C5 1.358(13) . ?
N8 C34 1.363(13) . ?
N8 C30 1.346(12) . ?
N10 C38 1.375(13) . ?
N4 C14 1.377(12) . ?
N6 C24 1.341(15) . ?
N6 C20 1.352(14) . ?
C11 C12 1.386(14) . ?
C11 C10 1.459(14) . ?
N12 C44 1.356(14) . ?
N12 C48 1.329(14) . ?
F1 B1 1.344(16) . ?
C35 C34 1.424(14) . ?
C35 C36 1.405(14) . ?
F2 B1 1.337(17) . ?
F4 B1 1.401(19) . ?
C15 C14 1.461(15) . ?
C15 C16 1.421(15) . ?
C14 C12 1.387(14) . ?
C34 C33 1.400(15) . ?
C29 C30 1.450(15) . ?
C29 C28 1.389(15) . ?
C12 C13 1.506(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(15) . ?
C10 C9 1.401(15) . ?
C5 C6 1.435(15) . ?
C5 C4 1.401(16) . ?
F3 B1 1.356(17) . ?
C38 C39 1.444(15) . ?
C38 C36 1.378(15) . ?
C39 C40 1.404(16) . ?
C19 C18 1.393(16) . ?
C19 C20 1.463(16) . ?
C36 C37 1.506(15) . ?
C6 C7 1.397(15) . ?
C30 C31 1.399(15) . ?
C9 H9 0.9300 . ?
C9 C8 1.389(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(17) . ?
C33 H33 0.9300 . ?
C33 C32 1.374(16) . ?
C43 C44 1.474(17) . ?
C43 C42 1.398(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(15) . ?
C28 H28 0.9300 . ?
C28 C27 1.373(17) . ?
C44 C45 1.386(17) . ?
C32 H32 0.9300 . ?
C32 C31 1.364(16) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.390(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.355(17) . ?
C48 H48 0.9300 . ?
C48 C47 1.396(16) . ?
C24 H24 0.9300 . ?
C24 C23 1.371(17) . ?
C4 H4 0.9300 . ?
C4 C3 1.362(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(17) . ?
C8 H8 0.9300 . ?
C20 C21 1.398(16) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.366(16) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.380(17) . ?
C47 H47 0.9300 . ?
C47 C46 1.377(18) . ?
C42 H42 0.9300 . ?
C42 C41 1.361(18) . ?
C22 H22 0.9300 . ?
C22 C21 1.368(18) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.353(17) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.335(19) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.18(2) . ?
C49 C50 1.42(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.33(3) . ?
F7 B2 1.34(3) . ?
F8 B2 1.33(3) . ?
F5 B2 1.33(3) . ?
B3 F12 1.329(15) . ?
B3 F9 1.317(15) . ?
B3 F10 1.337(15) . ?
B3 F11 1.332(15) . ?

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
N3 Fe0A N9 99.1(3) . . ?
N7 Fe0A N3 86.7(3) . . ?
N7 Fe0A N9 160.4(3) . . ?
N2 Fe0A N3 79.8(4) . . ?
N2 Fe0A N7 94.3(3) . . ?
N2 Fe0A N9 105.1(3) . . ?
N2 Fe0A N1 80.2(4) . . ?
N2 Fe0A N8 172.6(4) . . ?
N1 Fe0A N3 160.0(3) . . ?
N1 Fe0A N7 96.2(3) . . ?
N1 Fe0A N9 84.8(3) . . ?
N8 Fe0A N3 104.3(3) . . ?
N8 Fe0A N7 79.9(4) . . ?
N8 Fe0A N9 80.5(3) . . ?
N8 Fe0A N1 95.7(3) . . ?
N11 Fe0B N5 143.7(3) 2_656 . ?
N11 Fe0B N10 76.0(3) 2_656 2_656 ?
N11 Fe0B N6 83.0(3) 2_656 . ?
N11 Fe0B N12 72.4(3) 2_656 2_656 ?
N5 Fe0B N6 70.9(3) . . ?
N5 Fe0B N12 85.5(3) . 2_656 ?
N10 Fe0B N5 127.9(3) 2_656 . ?
N10 Fe0B N6 91.6(3) 2_656 . ?
N10 Fe0B N12 146.2(3) 2_656 2_656 ?
N4 Fe0B N11 129.5(3) . 2_656 ?
N4 Fe0B N5 77.4(3) . . ?
N4 Fe0B N10 101.1(3) . 2_656 ?
N4 Fe0B N6 147.0(3) . . ?
N4 Fe0B N12 90.1(3) . 2_656 ?
N12 Fe0B N6 96.0(3) 2_656 . ?
N4 N3 Fe0A 135.8(6) . . ?
N4 N3 C11 108.1(8) . . ?
C11 N3 Fe0A 113.0(7) . . ?
C29 N7 Fe0A 114.6(7) . . ?
C25 N7 Fe0A 128.2(7) . . ?
C25 N7 C29 117.1(9) . . ?
C39 N11 Fe0B 117.1(7) . 2_656 ?
C39 N11 C43 121.1(10) . . ?
C43 N11 Fe0B 119.5(8) . 2_656 ?
N10 N9 Fe0A 134.6(6) . . ?
N10 N9 C35 109.2(8) . . ?
C35 N9 Fe0A 110.7(6) . . ?
C15 N5 Fe0B 115.5(7) . . ?
C15 N5 C19 120.5(10) . . ?
C19 N5 Fe0B 122.6(8) . . ?
C10 N2 Fe0A 119.2(7) . . ?
C10 N2 C6 121.2(9) . . ?
C6 N2 Fe0A 118.6(7) . . ?
C1 N1 Fe0A 127.8(8) . . ?
C1 N1 C5 117.2(10) . . ?
C5 N1 Fe0A 114.5(7) . . ?
C34 N8 Fe0A 118.6(7) . . ?
C30 N8 Fe0A 119.6(7) . . ?
C30 N8 C34 121.3(9) . . ?
N9 N10 Fe0B 138.1(6) . 2_656 ?
N9 N10 C38 106.8(8) . . ?
C38 N10 Fe0B 114.3(7) . 2_656 ?
N3 N4 Fe0B 138.4(6) . . ?
N3 N4 C14 107.2(8) . . ?
C14 N4 Fe0B 113.7(7) . . ?
C24 N6 Fe0B 127.7(8) . . ?
C24 N6 C20 117.6(11) . . ?
C20 N6 Fe0B 114.7(8) . . ?
N3 C11 C12 111.1(9) . . ?
N3 C11 C10 114.1(9) . . ?
C12 C11 C10 134.7(10) . . ?
C44 N12 Fe0B 115.1(8) . 2_656 ?
C48 N12 Fe0B 127.3(8) . 2_656 ?
C48 N12 C44 117.3(11) . . ?
N9 C35 C34 116.0(9) . . ?
N9 C35 C36 108.9(9) . . ?
C36 C35 C34 135.0(10) . . ?
N5 C15 C14 114.4(9) . . ?
N5 C15 C16 120.5(11) . . ?
C16 C15 C14 125.2(12) . . ?
N4 C14 C15 117.1(10) . . ?
N4 C14 C12 110.6(10) . . ?
C12 C14 C15 132.2(10) . . ?
N8 C34 C35 110.9(9) . . ?
N8 C34 C33 119.2(10) . . ?
C33 C34 C35 129.7(11) . . ?
N7 C29 C30 113.9(9) . . ?
N7 C29 C28 121.2(11) . . ?
C28 C29 C30 124.9(10) . . ?
C11 C12 C14 102.8(9) . . ?
C11 C12 C13 128.6(11) . . ?
C14 C12 C13 128.5(11) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(11) . . ?
C2 C1 H1 118.6 . . ?
N2 C10 C11 110.8(9) . . ?
N2 C10 C9 120.4(11) . . ?
C9 C10 C11 128.7(11) . . ?
N1 C5 C6 113.8(10) . . ?
N1 C5 C4 121.7(11) . . ?
C4 C5 C6 124.4(11) . . ?
N10 C38 C39 117.2(10) . . ?
N10 C38 C36 111.0(9) . . ?
C36 C38 C39 131.8(10) . . ?
N11 C39 C38 112.9(10) . . ?
N11 C39 C40 119.8(11) . . ?
C40 C39 C38 127.4(12) . . ?
N5 C19 C18 121.5(12) . . ?
N5 C19 C20 114.2(10) . . ?
C18 C19 C20 124.2(11) . . ?
C35 C36 C37 127.5(11) . . ?
C38 C36 C35 104.0(9) . . ?
C38 C36 C37 128.2(11) . . ?
N2 C6 C5 112.2(9) . . ?
N2 C6 C7 120.7(11) . . ?
C7 C6 C5 127.0(11) . . ?
N8 C30 C29 111.8(9) . . ?
N8 C30 C31 121.2(10) . . ?
C31 C30 C29 126.8(11) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.0(11) . . ?
C8 C9 H9 121.0 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.1(12) . . ?
C8 C7 H7 121.0 . . ?
C34 C33 H33 120.8 . . ?
C32 C33 C34 118.5(11) . . ?
C32 C33 H33 120.8 . . ?
N11 C43 C44 114.5(10) . . ?
N11 C43 C42 119.8(11) . . ?
C42 C43 C44 125.5(11) . . ?
N7 C25 H25 118.3 . . ?
N7 C25 C26 123.5(11) . . ?
C26 C25 H25 118.3 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.5(12) . . ?
C27 C28 H28 119.7 . . ?
N12 C44 C43 114.4(11) . . ?
N12 C44 C45 121.0(13) . . ?
C45 C44 C43 124.6(12) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 C33 122.6(11) . . ?
C31 C32 H32 118.7 . . ?
C30 C31 H31 121.4 . . ?
C32 C31 C30 117.2(11) . . ?
C32 C31 H31 121.4 . . ?
C19 C18 H18 121.3 . . ?
C17 C18 C19 117.3(12) . . ?
C17 C18 H18 121.3 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(12) . . ?
C17 C16 H16 121.0 . . ?
N12 C48 H48 118.1 . . ?
N12 C48 C47 123.9(12) . . ?
C47 C48 H48 118.1 . . ?
N6 C24 H24 117.9 . . ?
N6 C24 C23 124.2(12) . . ?
C23 C24 H24 117.9 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(12) . . ?
C3 C4 H4 120.4 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(12) . . ?
C3 C2 H2 120.6 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(11) . . ?
C7 C8 H8 119.2 . . ?
N6 C20 C19 115.7(10) . . ?
N6 C20 C21 120.9(12) . . ?
C21 C20 C19 123.2(12) . . ?
C4 C3 C2 120.2(12) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.5(12) . . ?
C27 C26 H26 120.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.2(12) . . ?
C26 C27 H27 120.4 . . ?
C24 C23 H23 121.0 . . ?
C24 C23 C22 118.0(13) . . ?
C22 C23 H23 121.0 . . ?
C48 C47 H47 121.5 . . ?
C46 C47 C48 117.0(13) . . ?
C46 C47 H47 121.5 . . ?
C43 C42 H42 120.6 . . ?
C41 C42 C43 118.9(12) . . ?
C41 C42 H42 120.6 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.3(13) . . ?
C21 C22 H22 120.3 . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.1(12) . . ?
C16 C17 H17 119.0 . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.1(13) . . ?
C41 C40 H40 120.5 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(13) . . ?
C22 C21 H21 120.1 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(14) . . ?
C46 C45 H45 119.7 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0(13) . . ?
C45 C46 H46 120.0 . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.3(12) . . ?
C40 C41 H41 119.3 . . ?
F1 B1 F4 109.4(15) . . ?
F1 B1 F3 110.9(14) . . ?
F2 B1 F1 111.9(12) . . ?
F2 B1 F4 106.0(13) . . ?
F2 B1 F3 112.6(16) . . ?
F3 B1 F4 105.7(11) . . ?
N13 C49 C50 174(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 106(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 113(2) . . ?
F8 B2 F7 107(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 110(2) . . ?
F12 B3 F10 106.1(15) . . ?
F12 B3 F11 102.2(16) . . ?
F9 B3 F12 111.3(15) . . ?
F9 B3 F10 114.9(17) . . ?
F9 B3 F11 113.5(16) . . ?
F11 B3 F10 107.9(14) . . ?

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
Fe0A N3 N4 Fe0B 35.1(14) . . . . ?
Fe0A N3 N4 C14 -155.5(7) . . . . ?
Fe0A N3 C11 C12 160.1(6) . . . . ?
Fe0A N3 C11 C10 -17.7(10) . . . . ?
Fe0A N7 C29 C30 -5.0(11) . . . . ?
Fe0A N7 C29 C28 174.9(8) . . . . ?
Fe0A N7 C25 C26 -174.9(8) . . . . ?
Fe0A N9 N10 Fe0B 41.1(14) . . . 2_656 ?
Fe0A N9 N10 C38 -150.5(8) . . . . ?
Fe0A N9 C35 C34 -19.9(11) . . . . ?
Fe0A N9 C35 C36 157.2(7) . . . . ?
Fe0A N2 C10 C11 6.4(11) . . . . ?
Fe0A N2 C10 C9 -170.5(7) . . . . ?
Fe0A N2 C6 C5 -5.3(11) . . . . ?
Fe0A N2 C6 C7 171.2(8) . . . . ?
Fe0A N1 C1 C2 -169.3(8) . . . . ?
Fe0A N1 C5 C6 -8.0(11) . . . . ?
Fe0A N1 C5 C4 172.2(8) . . . . ?
Fe0A N8 C34 C35 1.2(11) . . . . ?
Fe0A N8 C34 C33 -173.9(8) . . . . ?
Fe0A N8 C30 C29 -0.3(11) . . . . ?
Fe0A N8 C30 C31 174.3(8) . . . . ?
Fe0B N11 C39 C38 -17.8(12) 2_656 . . . ?
Fe0B N11 C39 C40 160.6(9) 2_656 . . . ?
Fe0B N11 C43 C44 23.4(13) 2_656 . . . ?
Fe0B N11 C43 C42 -160.5(10) 2_656 . . . ?
Fe0B N5 C15 C14 -15.0(11) . . . . ?
Fe0B N5 C15 C16 165.9(8) . . . . ?
Fe0B N5 C19 C18 -166.0(8) . . . . ?
Fe0B N5 C19 C20 15.6(12) . . . . ?
Fe0B N10 C38 C39 -6.9(12) 2_656 . . . ?
Fe0B N10 C38 C36 172.7(7) 2_656 . . . ?
Fe0B N4 C14 C15 -6.1(11) . . . . ?
Fe0B N4 C14 C12 171.9(6) . . . . ?
Fe0B N6 C24 C23 178.3(9) . . . . ?
Fe0B N6 C20 C19 -3.2(11) . . . . ?
Fe0B N6 C20 C21 -179.8(8) . . . . ?
Fe0B N12 C44 C43 -2.1(12) 2_656 . . . ?
Fe0B N12 C44 C45 179.5(9) 2_656 . . . ?
Fe0B N12 C48 C47 177.9(8) 2_656 . . . ?
N3 N4 C14 C15 -178.4(8) . . . . ?
N3 N4 C14 C12 -0.3(11) . . . . ?
N3 C11 C12 C14 2.8(11) . . . . ?
N3 C11 C12 C13 -174.6(10) . . . . ?
N3 C11 C10 N2 8.0(12) . . . . ?
N3 C11 C10 C9 -175.5(10) . . . . ?
N7 C29 C30 N8 3.5(13) . . . . ?
N7 C29 C30 C31 -170.8(10) . . . . ?
N7 C29 C28 C27 1.8(18) . . . . ?
N7 C25 C26 C27 -0.9(18) . . . . ?
N11 C39 C40 C41 0.2(19) . . . . ?
N11 C43 C44 N12 -12.8(15) . . . . ?
N11 C43 C44 C45 165.5(11) . . . . ?
N11 C43 C42 C41 0(2) . . . . ?
N9 N10 C38 C39 -178.4(9) . . . . ?
N9 N10 C38 C36 1.2(11) . . . . ?
N9 C35 C34 N8 12.8(13) . . . . ?
N9 C35 C34 C33 -172.7(10) . . . . ?
N9 C35 C36 C38 1.3(11) . . . . ?
N9 C35 C36 C37 -172.7(11) . . . . ?
N5 C15 C14 N4 14.1(13) . . . . ?
N5 C15 C14 C12 -163.4(10) . . . . ?
N5 C15 C16 C17 0.0(16) . . . . ?
N5 C19 C18 C17 2.1(17) . . . . ?
N5 C19 C20 N6 -6.9(13) . . . . ?
N5 C19 C20 C21 169.6(10) . . . . ?
N2 C10 C9 C8 2.0(15) . . . . ?
N2 C6 C7 C8 -3.1(16) . . . . ?
N1 C1 C2 C3 -2.0(18) . . . . ?
N1 C5 C6 N2 8.5(13) . . . . ?
N1 C5 C6 C7 -167.7(10) . . . . ?
N1 C5 C4 C3 -1.9(17) . . . . ?
N8 C34 C33 C32 0.5(16) . . . . ?
N8 C30 C31 C32 -1.5(16) . . . . ?
N10 N9 C35 C34 -177.7(8) . . . . ?
N10 N9 C35 C36 -0.6(11) . . . . ?
N10 C38 C39 N11 16.2(14) . . . . ?
N10 C38 C39 C40 -162.0(11) . . . . ?
N10 C38 C36 C35 -1.5(12) . . . . ?
N10 C38 C36 C37 172.4(11) . . . . ?
N4 N3 C11 C12 -3.2(11) . . . . ?
N4 N3 C11 C10 179.1(8) . . . . ?
N4 C14 C12 C11 -1.5(11) . . . . ?
N4 C14 C12 C13 175.9(10) . . . . ?
N6 C24 C23 C22 3(2) . . . . ?
N6 C20 C21 C22 0.2(18) . . . . ?
C11 N3 N4 Fe0B -167.2(7) . . . . ?
C11 N3 N4 C14 2.1(10) . . . . ?
C11 C10 C9 C8 -174.3(10) . . . . ?
N12 C44 C45 C46 4(2) . . . . ?
N12 C48 C47 C46 0.1(18) . . . . ?
C35 N9 N10 Fe0B -168.7(7) . . . 2_656 ?
C35 N9 N10 C38 -0.4(10) . . . . ?
C35 C34 C33 C32 -173.6(11) . . . . ?
C15 N5 C19 C18 0.3(15) . . . . ?
C15 N5 C19 C20 -178.0(9) . . . . ?
C15 C14 C12 C11 176.1(11) . . . . ?
C15 C14 C12 C13 -6.5(18) . . . . ?
C15 C16 C17 C18 2.6(19) . . . . ?
C14 C15 C16 C17 -179.0(11) . . . . ?
C34 N8 C30 C29 -171.5(9) . . . . ?
C34 N8 C30 C31 3.1(15) . . . . ?
C34 C35 C36 C38 177.6(11) . . . . ?
C34 C35 C36 C37 4(2) . . . . ?
C34 C33 C32 C31 1.0(18) . . . . ?
C29 N7 C25 C26 1.7(16) . . . . ?
C29 C30 C31 C32 172.2(10) . . . . ?
C29 C28 C27 C26 -0.8(19) . . . . ?
C12 C11 C10 N2 -169.1(10) . . . . ?
C12 C11 C10 C9 7.5(18) . . . . ?
C1 N1 C5 C6 178.7(9) . . . . ?
C1 N1 C5 C4 -1.0(15) . . . . ?
C1 C2 C3 C4 -1.1(19) . . . . ?
C10 N2 C6 C5 -173.0(9) . . . . ?
C10 N2 C6 C7 3.5(15) . . . . ?
C10 C11 C12 C14 179.9(11) . . . . ?
C10 C11 C12 C13 2.5(18) . . . . ?
C10 C9 C8 C7 -1.7(17) . . . . ?
C5 N1 C1 C2 3.0(16) . . . . ?
C5 C6 C7 C8 172.8(11) . . . . ?
C5 C4 C3 C2 2.9(19) . . . . ?
C38 C39 C40 C41 178.3(12) . . . . ?
C39 N11 C43 C44 -174.6(10) . . . . ?
C39 N11 C43 C42 1.6(18) . . . . ?
C39 C38 C36 C35 178.0(11) . . . . ?
C39 C38 C36 C37 -8(2) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C19 N5 C15 C14 177.7(8) . . . . ?
C19 N5 C15 C16 -1.4(15) . . . . ?
C19 C18 C17 C16 -3.6(19) . . . . ?
C19 C20 C21 C22 -176.1(11) . . . . ?
C36 C35 C34 N8 -163.2(11) . . . . ?
C36 C35 C34 C33 11(2) . . . . ?
C36 C38 C39 N11 -163.4(11) . . . . ?
C36 C38 C39 C40 18(2) . . . . ?
C6 N2 C10 C11 174.0(8) . . . . ?
C6 N2 C10 C9 -2.9(14) . . . . ?
C6 C5 C4 C3 178.4(11) . . . . ?
C6 C7 C8 C9 2.3(17) . . . . ?
C30 N8 C34 C35 172.6(9) . . . . ?
C30 N8 C34 C33 -2.5(15) . . . . ?
C30 C29 C28 C27 -178.3(11) . . . . ?
C33 C32 C31 C30 -0.5(18) . . . . ?
C43 N11 C39 C38 179.8(10) . . . . ?
C43 N11 C39 C40 -1.9(17) . . . . ?
C43 C44 C45 C46 -174.4(13) . . . . ?
C43 C42 C41 C40 -2(2) . . . . ?
C25 N7 C29 C30 177.9(9) . . . . ?
C25 N7 C29 C28 -2.1(15) . . . . ?
C25 C26 C27 C28 0.4(19) . . . . ?
C28 C29 C30 N8 -176.5(10) . . . . ?
C28 C29 C30 C31 9.3(18) . . . . ?
C44 N12 C48 C47 3.0(17) . . . . ?
C44 C43 C42 C41 176.0(13) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C18 C19 C20 N6 174.8(10) . . . . ?
C18 C19 C20 C21 -8.7(17) . . . . ?
C16 C15 C14 N4 -166.9(10) . . . . ?
C16 C15 C14 C12 15.7(18) . . . . ?
C48 N12 C44 C43 173.4(10) . . . . ?
C48 N12 C44 C45 -5.0(16) . . . . ?
C48 C47 C46 C45 -1(2) . . . . ?
C24 N6 C20 C19 176.9(10) . . . . ?
C24 N6 C20 C21 0.3(16) . . . . ?
C24 C23 C22 C21 -2.2(19) . . . . ?
C4 C5 C6 N2 -171.8(10) . . . . ?
C4 C5 C6 C7 12.0(18) . . . . ?
C20 N6 C24 C23 -1.8(18) . . . . ?
C20 C19 C18 C17 -179.8(11) . . . . ?
C23 C22 C21 C20 0.8(19) . . . . ?
C42 C43 C44 N12 171.3(12) . . . . ?
C42 C43 C44 C45 -10(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_500ps
_database_code_depnum_ccdc_archive 'CCDC 2195544'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_500ps           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_500ps           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.864 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_500ps           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.49 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_500ps           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01619 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_500ps           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.520        740 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form


_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.864
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4706
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.451
_diffrn_reflns_theta_max         25.451
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4394
_reflns_number_total             4706
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0937
_refine_ls_restrained_S_all      1.297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0889P)²+46.3671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2158
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46882(5) 0.42492(9) 0.83370(5) 0.0564(4) Uani 1 1 d . . . . .
Fe0B Fe 0.37794(5) 0.43092(10) 0.64318(6) 0.0613(4) Uani 1 1 d . . . . .
N3 N 0.4504(3) 0.3269(5) 0.7684(3) 0.0559(17) Uani 1 1 d . U . . .
N7 N 0.4102(3) 0.3663(5) 0.8358(3) 0.0582(18) Uani 1 1 d . U . . .
N11 N 0.6505(3) 0.5810(6) 0.8580(3) 0.0651(19) Uani 1 1 d . U . . .
N9 N 0.5117(3) 0.5254(5) 0.8211(3) 0.0538(17) Uani 1 1 d . U . . .
N5 N 0.3594(3) 0.2825(6) 0.6011(3) 0.0629(19) Uani 1 1 d . U . . .
N2 N 0.5118(3) 0.3111(5) 0.8743(3) 0.0606(19) Uani 1 1 d . U . . .
N1 N 0.5041(3) 0.4843(6) 0.9133(3) 0.0613(19) Uani 1 1 d . U . . .
N8 N 0.4222(3) 0.5371(5) 0.7995(3) 0.0578(18) Uani 1 1 d . U . . .
N10 N 0.5612(3) 0.5327(5) 0.8401(3) 0.0571(18) Uani 1 1 d . U . . .
N4 N 0.4156(3) 0.3241(5) 0.7126(3) 0.0585(18) Uani 1 1 d . U . . .
N6 N 0.3383(3) 0.4578(6) 0.5440(3) 0.072(2) Uani 1 1 d . U . . .
C11 C 0.4665(3) 0.2279(7) 0.7867(4) 0.058(2) Uani 1 1 d . U . . .
N12 N 0.6949(3) 0.4109(6) 0.8550(3) 0.066(2) Uani 1 1 d . U . . .
F1 F 0.3513(3) -0.0023(7) 0.7880(3) 0.136(3) Uani 1 1 d . . . . .
C35 C 0.4919(3) 0.6240(6) 0.8101(4) 0.057(2) Uani 1 1 d . U . . .
F2 F 0.3188(3) 0.0784(7) 0.7040(4) 0.139(3) Uani 1 1 d . . . . .
F4 F 0.2735(3) 0.0686(6) 0.7446(4) 0.130(3) Uani 1 1 d . . . . .
C15 C 0.3729(3) 0.1990(7) 0.6355(4) 0.067(2) Uani 1 1 d . U . . .
C14 C 0.4086(3) 0.2217(7) 0.6960(4) 0.062(2) Uani 1 1 d . U . . .
C34 C 0.4395(3) 0.6304(7) 0.7919(4) 0.062(2) Uani 1 1 d . U . . .
C29 C 0.3676(3) 0.4270(7) 0.8100(4) 0.063(2) Uani 1 1 d . U . . .
C12 C 0.4389(3) 0.1569(7) 0.7422(4) 0.063(2) Uani 1 1 d . U . . .
C1 C 0.4986(4) 0.5791(8) 0.9295(4) 0.073(3) Uani 1 1 d . U . . .
H1 H 0.471796 0.620307 0.903021 0.087 Uiso 1 1 calc R . . . .
C10 C 0.5050(3) 0.2187(7) 0.8472(4) 0.065(2) Uani 1 1 d . U . . .
C5 C 0.5414(3) 0.4220(8) 0.9529(4) 0.067(2) Uani 1 1 d . U . . .
F3 F 0.2872(3) -0.0751(6) 0.7099(4) 0.135(3) Uani 1 1 d . . . . .
C38 C 0.5718(3) 0.6372(7) 0.8413(4) 0.063(2) Uani 1 1 d . U . . .
C39 C 0.6230(4) 0.6637(8) 0.8588(4) 0.076(3) Uani 1 1 d . U . . .
C19 C 0.3284(4) 0.2738(8) 0.5437(4) 0.069(3) Uani 1 1 d . U . . .
C36 C 0.5299(4) 0.6968(7) 0.8245(4) 0.063(2) Uani 1 1 d . U . . .
C6 C 0.5429(3) 0.3194(7) 0.9321(4) 0.062(2) Uani 1 1 d . U . . .
C30 C 0.3756(4) 0.5275(7) 0.7915(4) 0.063(2) Uani 1 1 d . U . . .
C9 C 0.5312(4) 0.1307(8) 0.8788(5) 0.073(3) Uani 1 1 d . U . . .
H9 H 0.526947 0.066806 0.860613 0.088 Uiso 1 1 calc R . . . .
C7 C 0.5704(4) 0.2333(9) 0.9646(5) 0.079(3) Uani 1 1 d . U . . .
H7 H 0.592859 0.239411 1.003913 0.095 Uiso 1 1 calc R . . . .
C33 C 0.4062(4) 0.7154(7) 0.7718(4) 0.075(3) Uani 1 1 d . U . . .
H33 H 0.416449 0.779126 0.764917 0.090 Uiso 1 1 calc R . . . .
C43 C 0.6992(4) 0.5934(7) 0.8733(4) 0.073(3) Uani 1 1 d . U . . .
C25 C 0.4066(4) 0.2731(8) 0.8560(4) 0.072(3) Uani 1 1 d . U . . .
H25 H 0.435278 0.231095 0.874023 0.086 Uiso 1 1 calc R . . . .
C28 C 0.3231(4) 0.3921(9) 0.8047(4) 0.077(3) Uani 1 1 d . U . . .
H28 H 0.294502 0.434295 0.786799 0.093 Uiso 1 1 calc R . . . .
C44 C 0.7231(4) 0.4980(8) 0.8665(4) 0.072(3) Uani 1 1 d . U . . .
C32 C 0.3583(4) 0.7041(7) 0.7622(4) 0.072(3) Uani 1 1 d . U . . .
H32 H 0.336517 0.761018 0.749169 0.087 Uiso 1 1 calc R . . . .
C31 C 0.3418(4) 0.6109(8) 0.7714(4) 0.075(3) Uani 1 1 d . U . . .
H31 H 0.309184 0.603737 0.764382 0.090 Uiso 1 1 calc R . . . .
C18 C 0.3082(4) 0.1764(9) 0.5188(5) 0.083(3) Uani 1 1 d . U . . .
H18 H 0.287263 0.169430 0.479190 0.099 Uiso 1 1 calc R . . . .
C16 C 0.3524(4) 0.0992(8) 0.6123(5) 0.078(3) Uani 1 1 d . U . . .
H16 H 0.360803 0.040727 0.635690 0.093 Uiso 1 1 calc R . . . .
C48 C 0.7109(4) 0.3247(8) 0.8422(4) 0.074(3) Uani 1 1 d . U . . .
H48 H 0.692158 0.263783 0.834759 0.089 Uiso 1 1 calc R . . . .
C24 C 0.3327(4) 0.5485(8) 0.5157(5) 0.083(3) Uani 1 1 d . U . . .
H24 H 0.345406 0.609088 0.537344 0.099 Uiso 1 1 calc R . . . .
C4 C 0.5737(4) 0.4579(9) 1.0092(4) 0.079(3) Uani 1 1 d . U . . .
H4 H 0.598623 0.414334 1.036530 0.095 Uiso 1 1 calc R . . . .
C2 C 0.5307(4) 0.6188(9) 0.9835(5) 0.081(3) Uani 1 1 d . U . . .
H2 H 0.526765 0.686569 0.992732 0.097 Uiso 1 1 calc R . . . .
C8 C 0.5636(4) 0.1398(8) 0.9374(5) 0.081(3) Uani 1 1 d . U . . .
H8 H 0.581134 0.081374 0.958679 0.097 Uiso 1 1 calc R . . . .
C20 C 0.3183(4) 0.3709(8) 0.5111(5) 0.073(3) Uani 1 1 d . U . . .
C3 C 0.5684(4) 0.5563(9) 1.0234(5) 0.086(3) Uani 1 1 d . U . . .
H3 H 0.590419 0.581346 1.060204 0.103 Uiso 1 1 calc R . . . .
C26 C 0.3621(4) 0.2356(8) 0.8515(5) 0.083(3) Uani 1 1 d . U . . .
H26 H 0.361139 0.170691 0.866106 0.099 Uiso 1 1 calc R . . . .
C13 C 0.4410(4) 0.0403(7) 0.7446(5) 0.089(3) Uani 1 1 d . U . . .
H13A H 0.471642 0.018369 0.778535 0.134 Uiso 1 1 calc GR . . . .
H13B H 0.440427 0.013902 0.711260 0.134 Uiso 1 1 calc GR . . . .
H13C H 0.412448 0.013820 0.745429 0.134 Uiso 1 1 calc GR . . . .
C37 C 0.5261(4) 0.8141(7) 0.8245(5) 0.088(3) Uani 1 1 d . U . . .
H37A H 0.491408 0.834660 0.799926 0.132 Uiso 1 1 calc GR . . . .
H37B H 0.546137 0.844196 0.810647 0.132 Uiso 1 1 calc GR . . . .
H37C H 0.538159 0.838122 0.862846 0.132 Uiso 1 1 calc GR . . . .
C27 C 0.3205(4) 0.2977(9) 0.8251(5) 0.085(3) Uani 1 1 d . U . . .
H27 H 0.290260 0.275162 0.821068 0.103 Uiso 1 1 calc R . . . .
C23 C 0.3096(4) 0.5564(9) 0.4575(5) 0.086(3) Uani 1 1 d . U . . .
H23 H 0.307820 0.620186 0.440311 0.103 Uiso 1 1 calc R . . . .
C47 C 0.7546(4) 0.3219(9) 0.8396(4) 0.084(3) Uani 1 1 d . U . . .
H47 H 0.763962 0.261487 0.828532 0.100 Uiso 1 1 calc R . . . .
C42 C 0.7233(4) 0.6906(9) 0.8921(5) 0.093(3) Uani 1 1 d . U . . .
H42 H 0.757032 0.698981 0.903167 0.112 Uiso 1 1 calc R . . . .
C22 C 0.2890(4) 0.4679(10) 0.4245(5) 0.092(3) Uani 1 1 d . U . . .
H22 H 0.271982 0.471388 0.384690 0.110 Uiso 1 1 calc R . . . .
C17 C 0.3199(4) 0.0925(9) 0.5541(5) 0.085(3) Uani 1 1 d . U . . .
H17 H 0.305414 0.028356 0.538163 0.102 Uiso 1 1 calc R . . . .
C40 C 0.6466(4) 0.7620(8) 0.8774(5) 0.086(3) Uani 1 1 d . U . . .
H40 H 0.628466 0.818912 0.878418 0.103 Uiso 1 1 calc R . . . .
C21 C 0.2942(4) 0.3745(10) 0.4518(5) 0.088(3) Uani 1 1 d . U . . .
H21 H 0.281516 0.313660 0.430422 0.105 Uiso 1 1 calc R . . . .
C45 C 0.7673(4) 0.4988(9) 0.8659(5) 0.093(3) Uani 1 1 d . U . . .
H45 H 0.785873 0.560063 0.873834 0.111 Uiso 1 1 calc R . . . .
C46 C 0.7835(4) 0.4101(10) 0.8537(5) 0.094(3) Uani 1 1 d . U . . .
H46 H 0.814093 0.409130 0.854829 0.113 Uiso 1 1 calc R . . . .
C41 C 0.6956(5) 0.7728(9) 0.8936(6) 0.102(4) Uani 1 1 d . U . . .
H41 H 0.710993 0.837629 0.906058 0.123 Uiso 1 1 calc R . . . .
B1 B 0.3089(5) 0.0166(11) 0.7365(6) 0.082(4) Uani 1 1 d . . . . .
C49 C 0.4294(7) -0.1436(16) 0.9063(7) 0.133(4) Uani 1 1 d . U . . .
N13 N 0.4086(6) -0.2243(12) 0.9026(6) 0.144(4) Uani 1 1 d . U . . .
C50 C 0.4503(6) -0.0456(13) 0.9117(7) 0.144(5) Uani 1 1 d . U . . .
H50A H 0.429150 -0.005870 0.877545 0.216 Uiso 1 1 calc GR . . . .
H50B H 0.483348 -0.052596 0.917203 0.216 Uiso 1 1 calc GR . . . .
H50C H 0.452738 -0.010398 0.944190 0.216 Uiso 1 1 calc GR . . . .
F6 F 0.9156(13) 0.613(3) 0.9852(13) 0.157(11) Uani 0.312(18) 1 d D U P A 1
F7 F 0.8462(13) 0.698(3) 0.9460(13) 0.158(11) Uani 0.312(18) 1 d D U P A 1
F8 F 0.8569(12) 0.582(3) 1.0081(14) 0.163(11) Uani 0.312(18) 1 d D U P A 1
F5 F 0.9019(12) 0.728(2) 1.0357(12) 0.165(12) Uani 0.312(18) 1 d D U P A 1
B2 B 0.8812(10) 0.653(2) 0.9953(11) 0.159(10) Uani 0.312(18) 1 d D U P A 1
B3 B 0.8861(6) 0.6301(12) 0.9993(7) 0.118(6) Uani 0.688(18) 1 d D U P A 2
F12 F 0.9351(6) 0.6506(13) 1.0221(9) 0.201(8) Uani 0.688(18) 1 d D U P A 2
F9 F 0.8587(6) 0.7148(12) 0.9764(8) 0.175(7) Uani 0.688(18) 1 d D U P A 2
F10 F 0.8751(6) 0.5511(10) 0.9625(5) 0.161(7) Uani 0.688(18) 1 d D U P A 2
F11 F 0.8849(7) 0.5943(11) 1.0445(7) 0.157(6) Uani 0.688(18) 1 d D U P A 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
Fe0A N3 2.005(7) . ?
Fe0A N7 1.993(7) . ?
Fe0A N9 2.005(7) . ?
Fe0A N2 1.896(7) . ?
Fe0A N1 2.003(7) . ?
Fe0A N8 1.903(7) . ?
Fe0B N11 2.109(7) 2_656 ?
Fe0B N5 2.141(7) . ?
Fe0B N10 2.137(7) 2_656 ?
Fe0B N4 2.126(8) . ?
Fe0B N6 2.342(8) . ?
Fe0B N12 2.295(8) 2_656 ?
N3 N4 1.330(10) . ?
N3 C11 1.360(10) . ?
N7 C29 1.369(11) . ?
N7 C25 1.344(12) . ?
N11 C39 1.367(12) . ?
N11 C43 1.347(12) . ?
N9 N10 1.342(9) . ?
N9 C35 1.367(10) . ?
N5 C15 1.339(12) . ?
N5 C19 1.348(12) . ?
N2 C10 1.354(11) . ?
N2 C6 1.356(11) . ?
N1 C1 1.334(12) . ?
N1 C5 1.358(11) . ?
N8 C34 1.369(11) . ?
N8 C30 1.350(11) . ?
N10 C38 1.376(11) . ?
N4 C14 1.369(11) . ?
N6 C24 1.355(13) . ?
N6 C20 1.361(12) . ?
C11 C12 1.397(12) . ?
C11 C10 1.453(13) . ?
N12 C44 1.350(12) . ?
N12 C48 1.331(12) . ?
F1 B1 1.355(14) . ?
C35 C34 1.432(12) . ?
C35 C36 1.388(12) . ?
F2 B1 1.339(15) . ?
F4 B1 1.394(15) . ?
C15 C14 1.460(13) . ?
C15 C16 1.423(13) . ?
C14 C12 1.389(13) . ?
C34 C33 1.402(13) . ?
C29 C30 1.451(13) . ?
C29 C28 1.384(13) . ?
C12 C13 1.496(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(14) . ?
C10 C9 1.395(13) . ?
C5 C6 1.444(13) . ?
C5 C4 1.403(14) . ?
F3 B1 1.361(15) . ?
C38 C39 1.439(13) . ?
C38 C36 1.362(12) . ?
C39 C40 1.412(14) . ?
C19 C18 1.405(14) . ?
C19 C20 1.466(14) . ?
C36 C37 1.509(13) . ?
C6 C7 1.393(13) . ?
C30 C31 1.394(13) . ?
C9 H9 0.9300 . ?
C9 C8 1.380(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(15) . ?
C33 H33 0.9300 . ?
C33 C32 1.373(14) . ?
C43 C44 1.491(14) . ?
C43 C42 1.406(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.404(13) . ?
C28 H28 0.9300 . ?
C28 C27 1.353(14) . ?
C44 C45 1.378(14) . ?
C32 H32 0.9300 . ?
C32 C31 1.372(14) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.361(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(14) . ?
C48 H48 0.9300 . ?
C48 C47 1.394(13) . ?
C24 H24 0.9300 . ?
C24 C23 1.364(14) . ?
C4 H4 0.9300 . ?
C4 C3 1.355(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(15) . ?
C8 H8 0.9300 . ?
C20 C21 1.384(14) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.359(14) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.380(15) . ?
C47 H47 0.9300 . ?
C47 C46 1.367(15) . ?
C42 H42 0.9300 . ?
C42 C41 1.373(15) . ?
C22 H22 0.9300 . ?
C22 C21 1.374(15) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.349(15) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.354(16) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.19(2) . ?
C49 C50 1.39(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.34(2) . ?
F7 B2 1.34(2) . ?
F8 B2 1.34(2) . ?
F5 B2 1.34(2) . ?
B3 F12 1.332(15) . ?
B3 F9 1.319(14) . ?
B3 F10 1.338(14) . ?
B3 F11 1.332(14) . ?

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 Fe0A N3 86.9(3) . . ?
N7 Fe0A N9 160.4(3) . . ?
N7 Fe0A N1 96.0(3) . . ?
N9 Fe0A N3 99.1(3) . . ?
N2 Fe0A N3 80.0(3) . . ?
N2 Fe0A N7 93.8(3) . . ?
N2 Fe0A N9 105.6(3) . . ?
N2 Fe0A N1 80.7(3) . . ?
N2 Fe0A N8 172.4(3) . . ?
N1 Fe0A N3 160.6(3) . . ?
N1 Fe0A N9 84.5(3) . . ?
N8 Fe0A N3 104.2(3) . . ?
N8 Fe0A N7 80.2(3) . . ?
N8 Fe0A N9 80.3(3) . . ?
N8 Fe0A N1 95.2(3) . . ?
N11 Fe0B N5 144.0(3) 2_656 . ?
N11 Fe0B N10 76.2(3) 2_656 2_656 ?
N11 Fe0B N4 129.3(3) 2_656 . ?
N11 Fe0B N6 83.3(3) 2_656 . ?
N11 Fe0B N12 72.3(3) 2_656 2_656 ?
N5 Fe0B N6 71.3(3) . . ?
N5 Fe0B N12 85.4(3) . 2_656 ?
N10 Fe0B N5 128.2(3) 2_656 . ?
N10 Fe0B N6 91.8(3) 2_656 . ?
N10 Fe0B N12 146.2(3) 2_656 2_656 ?
N4 Fe0B N5 77.0(3) . . ?
N4 Fe0B N10 100.9(3) . 2_656 ?
N4 Fe0B N6 146.9(3) . . ?
N4 Fe0B N12 90.0(3) . 2_656 ?
N12 Fe0B N6 96.3(3) 2_656 . ?
N4 N3 Fe0A 136.0(5) . . ?
N4 N3 C11 108.6(7) . . ?
C11 N3 Fe0A 112.2(6) . . ?
C29 N7 Fe0A 114.7(6) . . ?
C25 N7 Fe0A 128.1(6) . . ?
C25 N7 C29 117.0(8) . . ?
C39 N11 Fe0B 116.7(6) . 2_656 ?
C43 N11 Fe0B 120.2(6) . 2_656 ?
C43 N11 C39 120.6(8) . . ?
N10 N9 Fe0A 134.7(5) . . ?
N10 N9 C35 108.1(7) . . ?
C35 N9 Fe0A 111.8(6) . . ?
C15 N5 Fe0B 115.8(6) . . ?
C15 N5 C19 121.5(8) . . ?
C19 N5 Fe0B 121.7(7) . . ?
C10 N2 Fe0A 119.5(6) . . ?
C10 N2 C6 121.1(8) . . ?
C6 N2 Fe0A 118.5(6) . . ?
C1 N1 Fe0A 127.8(6) . . ?
C1 N1 C5 118.4(8) . . ?
C5 N1 Fe0A 113.4(6) . . ?
C34 N8 Fe0A 118.5(6) . . ?
C30 N8 Fe0A 119.1(6) . . ?
C30 N8 C34 121.6(7) . . ?
N9 N10 Fe0B 138.0(5) . 2_656 ?
N9 N10 C38 106.6(7) . . ?
C38 N10 Fe0B 114.7(6) . 2_656 ?
N3 N4 Fe0B 138.0(5) . . ?
N3 N4 C14 107.3(7) . . ?
C14 N4 Fe0B 113.9(6) . . ?
C24 N6 Fe0B 128.2(7) . . ?
C24 N6 C20 116.6(9) . . ?
C20 N6 Fe0B 115.2(7) . . ?
N3 C11 C12 110.3(8) . . ?
N3 C11 C10 114.9(8) . . ?
C12 C11 C10 134.6(8) . . ?
C44 N12 Fe0B 115.3(7) . 2_656 ?
C48 N12 Fe0B 127.1(7) . 2_656 ?
C48 N12 C44 117.6(9) . . ?
N9 C35 C34 115.2(8) . . ?
N9 C35 C36 110.0(8) . . ?
C36 C35 C34 134.5(8) . . ?
N5 C15 C14 114.2(8) . . ?
N5 C15 C16 120.1(9) . . ?
C16 C15 C14 125.7(10) . . ?
N4 C14 C15 117.4(8) . . ?
N4 C14 C12 111.0(8) . . ?
C12 C14 C15 131.5(8) . . ?
N8 C34 C35 111.1(7) . . ?
N8 C34 C33 118.2(9) . . ?
C33 C34 C35 130.6(9) . . ?
N7 C29 C30 113.1(8) . . ?
N7 C29 C28 120.7(9) . . ?
C28 C29 C30 126.2(9) . . ?
C11 C12 C13 128.4(9) . . ?
C14 C12 C11 102.5(7) . . ?
C14 C12 C13 129.1(9) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(10) . . ?
C2 C1 H1 118.5 . . ?
N2 C10 C11 110.5(8) . . ?
N2 C10 C9 119.7(9) . . ?
C9 C10 C11 129.6(9) . . ?
N1 C5 C6 114.3(8) . . ?
N1 C5 C4 120.3(10) . . ?
C4 C5 C6 125.3(10) . . ?
N10 C38 C39 116.4(8) . . ?
C36 C38 N10 111.4(8) . . ?
C36 C38 C39 132.2(9) . . ?
N11 C39 C38 113.6(9) . . ?
N11 C39 C40 119.1(10) . . ?
C40 C39 C38 127.2(10) . . ?
N5 C19 C18 120.3(10) . . ?
N5 C19 C20 115.7(9) . . ?
C18 C19 C20 124.0(10) . . ?
C35 C36 C37 127.9(9) . . ?
C38 C36 C35 103.7(8) . . ?
C38 C36 C37 128.3(9) . . ?
N2 C6 C5 112.3(8) . . ?
N2 C6 C7 120.4(9) . . ?
C7 C6 C5 127.2(10) . . ?
N8 C30 C29 112.6(8) . . ?
N8 C30 C31 121.0(9) . . ?
C31 C30 C29 126.2(9) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 119.0(10) . . ?
C8 C9 H9 120.5 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(10) . . ?
C8 C7 H7 120.7 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.6(9) . . ?
C32 C33 H33 120.2 . . ?
N11 C43 C44 114.3(8) . . ?
N11 C43 C42 121.1(10) . . ?
C42 C43 C44 124.6(10) . . ?
N7 C25 H25 118.2 . . ?
N7 C25 C26 123.7(9) . . ?
C26 C25 H25 118.2 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(10) . . ?
C27 C28 H28 119.5 . . ?
N12 C44 C43 113.8(9) . . ?
N12 C44 C45 122.1(10) . . ?
C45 C44 C43 123.8(10) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 C33 121.7(9) . . ?
C31 C32 H32 119.2 . . ?
C30 C31 H31 121.1 . . ?
C32 C31 C30 117.7(10) . . ?
C32 C31 H31 121.1 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.2(10) . . ?
C17 C18 H18 120.9 . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.5(10) . . ?
C17 C16 H16 121.3 . . ?
N12 C48 H48 118.7 . . ?
N12 C48 C47 122.7(10) . . ?
C47 C48 H48 118.7 . . ?
N6 C24 H24 118.0 . . ?
N6 C24 C23 124.0(10) . . ?
C23 C24 H24 118.0 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(11) . . ?
C3 C4 H4 120.2 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(11) . . ?
C3 C2 H2 120.7 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.1(10) . . ?
C7 C8 H8 119.5 . . ?
N6 C20 C19 114.5(9) . . ?
N6 C20 C21 121.8(10) . . ?
C21 C20 C19 123.6(10) . . ?
C4 C3 C2 120.0(11) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C25 C26 H26 121.2 . . ?
C27 C26 C25 117.6(10) . . ?
C27 C26 H26 121.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 119.9(10) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C24 C23 H23 120.6 . . ?
C24 C23 C22 118.8(11) . . ?
C22 C23 H23 120.6 . . ?
C48 C47 H47 120.8 . . ?
C46 C47 C48 118.5(11) . . ?
C46 C47 H47 120.8 . . ?
C43 C42 H42 121.0 . . ?
C41 C42 C43 117.9(10) . . ?
C41 C42 H42 121.0 . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.7(10) . . ?
C21 C22 H22 120.7 . . ?
C18 C17 C16 122.4(10) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(11) . . ?
C41 C40 H40 120.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(11) . . ?
C22 C21 H21 120.0 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.7(11) . . ?
C46 C45 H45 120.2 . . ?
C47 C46 H46 120.3 . . ?
C45 C46 C47 119.4(11) . . ?
C45 C46 H46 120.3 . . ?
C42 C41 H41 119.1 . . ?
C40 C41 C42 121.7(10) . . ?
C40 C41 H41 119.1 . . ?
F1 B1 F4 109.8(12) . . ?
F1 B1 F3 110.0(11) . . ?
F2 B1 F1 111.1(11) . . ?
F2 B1 F4 106.9(11) . . ?
F2 B1 F3 112.2(12) . . ?
F3 B1 F4 106.7(10) . . ?
N13 C49 C50 175(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 106(2) . . ?
F6 B2 F5 111(2) . . ?
F8 B2 F6 114(2) . . ?
F8 B2 F7 107(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 108(2) . . ?
F12 B3 F10 106.5(14) . . ?
F9 B3 F12 110.7(14) . . ?
F9 B3 F10 114.7(16) . . ?
F9 B3 F11 113.7(15) . . ?
F11 B3 F12 102.1(15) . . ?
F11 B3 F10 108.2(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe0A N3 N4 Fe0B 35.8(13) . . . . ?
Fe0A N3 N4 C14 -155.5(6) . . . . ?
Fe0A N3 C11 C12 159.1(6) . . . . ?
Fe0A N3 C11 C10 -17.1(9) . . . . ?
Fe0A N7 C29 C30 -6.1(9) . . . . ?
Fe0A N7 C29 C28 175.3(7) . . . . ?
Fe0A N7 C25 C26 -174.9(7) . . . . ?
Fe0A N9 N10 Fe0B 40.2(12) . . . 2_656 ?
Fe0A N9 N10 C38 -150.2(7) . . . . ?
Fe0A N9 C35 C34 -18.9(9) . . . . ?
Fe0A N9 C35 C36 155.8(6) . . . . ?
Fe0A N2 C10 C11 5.5(9) . . . . ?
Fe0A N2 C10 C9 -170.4(7) . . . . ?
Fe0A N2 C6 C5 -5.8(10) . . . . ?
Fe0A N2 C6 C7 171.9(7) . . . . ?
Fe0A N1 C1 C2 -168.5(7) . . . . ?
Fe0A N1 C5 C6 -9.3(10) . . . . ?
Fe0A N1 C5 C4 172.2(7) . . . . ?
Fe0A N8 C34 C35 2.6(10) . . . . ?
Fe0A N8 C34 C33 -174.1(7) . . . . ?
Fe0A N8 C30 C29 -1.4(10) . . . . ?
Fe0A N8 C30 C31 174.2(7) . . . . ?
Fe0B N11 C39 C38 -17.9(11) 2_656 . . . ?
Fe0B N11 C39 C40 160.4(8) 2_656 . . . ?
Fe0B N11 C43 C44 22.5(11) 2_656 . . . ?
Fe0B N11 C43 C42 -159.5(8) 2_656 . . . ?
Fe0B N5 C15 C14 -14.3(10) . . . . ?
Fe0B N5 C15 C16 165.4(7) . . . . ?
Fe0B N5 C19 C18 -166.1(7) . . . . ?
Fe0B N5 C19 C20 14.1(11) . . . . ?
Fe0B N10 C38 C39 -5.7(10) 2_656 . . . ?
Fe0B N10 C38 C36 173.6(6) 2_656 . . . ?
Fe0B N4 C14 C15 -6.4(9) . . . . ?
Fe0B N4 C14 C12 172.8(6) . . . . ?
Fe0B N6 C24 C23 178.8(8) . . . . ?
Fe0B N6 C20 C19 -4.4(10) . . . . ?
Fe0B N6 C20 C21 -179.2(8) . . . . ?
Fe0B N12 C44 C43 -4.9(10) 2_656 . . . ?
Fe0B N12 C44 C45 -178.7(8) 2_656 . . . ?
Fe0B N12 C48 C47 176.7(7) 2_656 . . . ?
N3 Fe0A N2 C10 -11.7(6) . . . . ?
N3 Fe0A N2 C6 179.0(7) . . . . ?
N3 N4 C14 C15 -178.2(7) . . . . ?
N3 N4 C14 C12 0.9(9) . . . . ?
N3 C11 C12 C14 4.4(10) . . . . ?
N3 C11 C12 C13 -174.6(9) . . . . ?
N3 C11 C10 N2 8.2(11) . . . . ?
N3 C11 C10 C9 -176.3(9) . . . . ?
N7 Fe0A N2 C10 74.5(6) . . . . ?
N7 Fe0A N2 C6 -94.8(6) . . . . ?
N7 C29 C30 N8 4.9(11) . . . . ?
N7 C29 C30 C31 -170.5(9) . . . . ?
N7 C29 C28 C27 0.4(15) . . . . ?
N7 C25 C26 C27 0.1(16) . . . . ?
N11 C39 C40 C41 0.4(17) . . . . ?
N11 C43 C44 N12 -10.2(12) . . . . ?
N11 C43 C44 C45 163.5(10) . . . . ?
N11 C43 C42 C41 -0.9(17) . . . . ?
N9 Fe0A N2 C10 -108.4(6) . . . . ?
N9 Fe0A N2 C6 82.3(6) . . . . ?
N9 N10 C38 C39 -178.0(8) . . . . ?
N9 N10 C38 C36 1.3(10) . . . . ?
N9 C35 C34 N8 11.1(11) . . . . ?
N9 C35 C34 C33 -172.7(9) . . . . ?
N9 C35 C36 C38 3.1(10) . . . . ?
N9 C35 C36 C37 -174.0(9) . . . . ?
N5 C15 C14 N4 13.8(12) . . . . ?
N5 C15 C14 C12 -165.1(9) . . . . ?
N5 C15 C16 C17 1.5(14) . . . . ?
N5 C19 C18 C17 1.2(15) . . . . ?
N5 C19 C20 N6 -5.3(12) . . . . ?
N5 C19 C20 C21 169.4(9) . . . . ?
N2 C10 C9 C8 0.2(14) . . . . ?
N2 C6 C7 C8 -2.8(14) . . . . ?
N1 Fe0A N2 C10 170.0(7) . . . . ?
N1 Fe0A N2 C6 0.7(6) . . . . ?
N1 C1 C2 C3 -3.4(16) . . . . ?
N1 C5 C6 N2 9.8(11) . . . . ?
N1 C5 C6 C7 -167.7(9) . . . . ?
N1 C5 C4 C3 -1.8(15) . . . . ?
N8 C34 C33 C32 2.3(14) . . . . ?
N8 C30 C31 C32 -2.5(14) . . . . ?
N10 N9 C35 C34 -177.0(7) . . . . ?
N10 N9 C35 C36 -2.4(9) . . . . ?
N10 C38 C39 N11 15.4(12) . . . . ?
N10 C38 C39 C40 -162.8(10) . . . . ?
N10 C38 C36 C35 -2.7(10) . . . . ?
N10 C38 C36 C37 174.4(9) . . . . ?
N4 N3 C11 C12 -4.0(10) . . . . ?
N4 N3 C11 C10 179.7(7) . . . . ?
N4 C14 C12 C11 -3.2(10) . . . . ?
N4 C14 C12 C13 175.7(9) . . . . ?
N6 C24 C23 C22 2.2(17) . . . . ?
N6 C20 C21 C22 -1.4(16) . . . . ?
C11 N3 N4 Fe0B -166.9(6) . . . . ?
C11 N3 N4 C14 1.9(9) . . . . ?
C11 C10 C9 C8 -175.0(9) . . . . ?
N12 C44 C45 C46 -0.2(17) . . . . ?
N12 C48 C47 C46 3.5(15) . . . . ?
C35 N9 N10 Fe0B -168.8(6) . . . 2_656 ?
C35 N9 N10 C38 0.7(9) . . . . ?
C35 C34 C33 C32 -173.6(9) . . . . ?
C15 N5 C19 C18 2.0(13) . . . . ?
C15 N5 C19 C20 -177.8(8) . . . . ?
C15 C14 C12 C11 175.8(9) . . . . ?
C15 C14 C12 C13 -5.3(16) . . . . ?
C15 C16 C17 C18 1.8(16) . . . . ?
C14 C15 C16 C17 -178.9(9) . . . . ?
C34 N8 C30 C29 -171.2(8) . . . . ?
C34 N8 C30 C31 4.4(13) . . . . ?
C34 C35 C36 C38 176.2(10) . . . . ?
C34 C35 C36 C37 -0.8(17) . . . . ?
C34 C33 C32 C31 -0.6(15) . . . . ?
C29 N7 C25 C26 0.6(14) . . . . ?
C29 C30 C31 C32 172.5(9) . . . . ?
C29 C28 C27 C26 0.3(17) . . . . ?
C12 C11 C10 N2 -166.8(9) . . . . ?
C12 C11 C10 C9 8.6(17) . . . . ?
C1 N1 C5 C6 177.3(8) . . . . ?
C1 N1 C5 C4 -1.2(13) . . . . ?
C1 C2 C3 C4 0.3(16) . . . . ?
C10 N2 C6 C5 -174.9(7) . . . . ?
C10 N2 C6 C7 2.8(13) . . . . ?
C10 C11 C12 C14 179.6(9) . . . . ?
C10 C11 C12 C13 0.6(16) . . . . ?
C10 C9 C8 C7 -0.2(15) . . . . ?
C5 N1 C1 C2 3.8(14) . . . . ?
C5 C6 C7 C8 174.5(9) . . . . ?
C5 C4 C3 C2 2.2(16) . . . . ?
C38 C39 C40 C41 178.5(11) . . . . ?
C39 N11 C43 C44 -176.1(8) . . . . ?
C39 N11 C43 C42 1.8(15) . . . . ?
C39 C38 C36 C35 176.5(10) . . . . ?
C39 C38 C36 C37 -6.4(18) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C19 N5 C15 C14 177.0(8) . . . . ?
C19 N5 C15 C16 -3.4(13) . . . . ?
C19 C18 C17 C16 -3.1(17) . . . . ?
C19 C20 C21 C22 -175.7(10) . . . . ?
C36 C35 C34 N8 -161.8(9) . . . . ?
C36 C35 C34 C33 14.4(18) . . . . ?
C36 C38 C39 N11 -163.8(10) . . . . ?
C36 C38 C39 C40 18.0(18) . . . . ?
C6 N2 C10 C11 174.5(7) . . . . ?
C6 N2 C10 C9 -1.4(12) . . . . ?
C6 C5 C4 C3 179.9(9) . . . . ?
C6 C7 C8 C9 1.5(15) . . . . ?
C30 N8 C34 C35 172.5(8) . . . . ?
C30 N8 C34 C33 -4.2(13) . . . . ?
C30 C29 C28 C27 -178.1(10) . . . . ?
C33 C32 C31 C30 0.7(15) . . . . ?
C43 N11 C39 C38 -180.0(8) . . . . ?
C43 N11 C39 C40 -1.6(14) . . . . ?
C43 C44 C45 C46 -173.4(10) . . . . ?
C43 C42 C41 C40 0(2) . . . . ?
C25 N7 C29 C30 177.8(8) . . . . ?
C25 N7 C29 C28 -0.8(13) . . . . ?
C25 C26 C27 C28 -0.5(17) . . . . ?
C28 C29 C30 N8 -176.6(9) . . . . ?
C28 C29 C30 C31 8.1(15) . . . . ?
C44 N12 C48 C47 -0.8(14) . . . . ?
C44 C43 C42 C41 176.8(11) . . . . ?
C44 C45 C46 C47 2.8(18) . . . . ?
C18 C19 C20 N6 174.8(9) . . . . ?
C18 C19 C20 C21 -10.5(15) . . . . ?
C16 C15 C14 N4 -165.8(9) . . . . ?
C16 C15 C14 C12 15.3(16) . . . . ?
C48 N12 C44 C43 173.0(8) . . . . ?
C48 N12 C44 C45 -0.8(14) . . . . ?
C48 C47 C46 C45 -4.4(17) . . . . ?
C24 N6 C20 C19 175.8(9) . . . . ?
C24 N6 C20 C21 1.0(14) . . . . ?
C24 C23 C22 C21 -2.4(17) . . . . ?
C4 C5 C6 N2 -171.8(9) . . . . ?
C4 C5 C6 C7 10.7(15) . . . . ?
C20 N6 C24 C23 -1.5(15) . . . . ?
C20 C19 C18 C17 -179.0(9) . . . . ?
C23 C22 C21 C20 2.0(17) . . . . ?
C42 C43 C44 N12 172.0(10) . . . . ?
C42 C43 C44 C45 -14.3(17) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_400ps
_database_code_depnum_ccdc_archive 'CCDC 2195549'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_400ps           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_400ps           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.852 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_400ps           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.40 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_400ps           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01917 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_400ps           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.520        796 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form


_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.852
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4643
_diffrn_reflns_point_group_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.451
_diffrn_reflns_theta_max         25.451
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4321
_reflns_number_total             4643
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4643
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.1151
_refine_ls_restrained_S_all      1.337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1237P)²+43.4028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2612
_refine_ls_wR_factor_ref         0.2708
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46885(6) 0.42509(11) 0.83377(7) 0.0640(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37799(6) 0.43128(11) 0.64320(7) 0.0680(6) Uani 1 1 d . . . . .
N3 N 0.4504(3) 0.3276(6) 0.7686(4) 0.064(2) Uani 1 1 d . U . . .
N7 N 0.4101(3) 0.3657(7) 0.8351(4) 0.069(2) Uani 1 1 d . U . . .
N11 N 0.6508(4) 0.5822(7) 0.8581(4) 0.072(2) Uani 1 1 d . U . . .
N9 N 0.5114(3) 0.5267(6) 0.8211(4) 0.064(2) Uani 1 1 d . U . . .
N5 N 0.3593(3) 0.2827(7) 0.6010(4) 0.070(2) Uani 1 1 d . U . . .
N2 N 0.5122(3) 0.3115(6) 0.8747(4) 0.066(2) Uani 1 1 d . U . . .
N1 N 0.5035(3) 0.4839(7) 0.9132(4) 0.071(2) Uani 1 1 d . U . . .
N8 N 0.4217(3) 0.5371(6) 0.7992(4) 0.066(2) Uani 1 1 d . U . . .
N10 N 0.5614(4) 0.5328(6) 0.8402(4) 0.061(2) Uani 1 1 d . U . . .
N4 N 0.4158(3) 0.3249(6) 0.7131(4) 0.065(2) Uani 1 1 d . U . . .
N6 N 0.3381(4) 0.4575(7) 0.5437(4) 0.077(3) Uani 1 1 d . U . . .
C11 C 0.4667(4) 0.2275(8) 0.7869(5) 0.065(3) Uani 1 1 d . U . . .
N12 N 0.6954(4) 0.4116(7) 0.8560(4) 0.075(3) Uani 1 1 d . U . . .
F1 F 0.3515(4) -0.0023(9) 0.7883(4) 0.140(3) Uani 1 1 d . . . . .
C35 C 0.4919(4) 0.6245(7) 0.8102(4) 0.060(3) Uani 1 1 d . U . . .
F2 F 0.3186(4) 0.0793(8) 0.7038(5) 0.145(4) Uani 1 1 d . . . . .
F4 F 0.2732(4) 0.0691(7) 0.7448(5) 0.139(3) Uani 1 1 d . . . . .
C15 C 0.3727(4) 0.1992(9) 0.6346(5) 0.074(3) Uani 1 1 d . U . . .
C14 C 0.4078(4) 0.2219(8) 0.6951(6) 0.071(3) Uani 1 1 d . U . . .
C34 C 0.4393(4) 0.6308(8) 0.7919(5) 0.069(3) Uani 1 1 d . U . . .
C29 C 0.3675(4) 0.4266(9) 0.8100(5) 0.071(3) Uani 1 1 d . U . . .
C12 C 0.4391(4) 0.1575(8) 0.7421(6) 0.073(3) Uani 1 1 d . U . . .
C1 C 0.4988(5) 0.5800(9) 0.9300(5) 0.080(3) Uani 1 1 d . U . . .
H1 H 0.472780 0.622553 0.903337 0.096 Uiso 1 1 calc R . . . .
C10 C 0.5050(4) 0.2196(8) 0.8471(5) 0.071(3) Uani 1 1 d . U . . .
C5 C 0.5408(5) 0.4222(9) 0.9530(5) 0.078(3) Uani 1 1 d . U . . .
F3 F 0.2871(4) -0.0745(7) 0.7094(5) 0.142(4) Uani 1 1 d . . . . .
C38 C 0.5728(4) 0.6379(8) 0.8414(4) 0.064(3) Uani 1 1 d . U . . .
C39 C 0.6236(5) 0.6642(9) 0.8592(6) 0.085(4) Uani 1 1 d . U . . .
C19 C 0.3285(4) 0.2729(9) 0.5436(6) 0.076(3) Uani 1 1 d . U . . .
C36 C 0.5295(4) 0.6968(8) 0.8239(5) 0.067(3) Uani 1 1 d . U . . .
C6 C 0.5428(4) 0.3200(9) 0.9322(5) 0.069(3) Uani 1 1 d . U . . .
C30 C 0.3756(5) 0.5281(8) 0.7917(5) 0.069(3) Uani 1 1 d . U . . .
C9 C 0.5317(5) 0.1309(9) 0.8794(6) 0.084(3) Uani 1 1 d . U . . .
H9 H 0.527432 0.066903 0.861390 0.100 Uiso 1 1 calc R . . . .
C7 C 0.5706(5) 0.2337(10) 0.9645(6) 0.087(4) Uani 1 1 d . U . . .
H7 H 0.593378 0.239862 1.003742 0.105 Uiso 1 1 calc R . . . .
C33 C 0.4063(5) 0.7156(9) 0.7715(5) 0.083(3) Uani 1 1 d . U . . .
H33 H 0.416697 0.779184 0.764691 0.100 Uiso 1 1 calc R . . . .
C43 C 0.6999(5) 0.5941(9) 0.8735(5) 0.077(3) Uani 1 1 d . U . . .
C25 C 0.4063(5) 0.2727(9) 0.8559(5) 0.076(3) Uani 1 1 d . U . . .
H25 H 0.435006 0.230843 0.874192 0.091 Uiso 1 1 calc R . . . .
C28 C 0.3226(5) 0.3920(10) 0.8035(6) 0.082(3) Uani 1 1 d . U . . .
H28 H 0.293786 0.433271 0.784178 0.099 Uiso 1 1 calc R . . . .
C44 C 0.7225(4) 0.4980(9) 0.8657(5) 0.074(3) Uani 1 1 d . U . . .
C32 C 0.3586(5) 0.7045(9) 0.7617(5) 0.081(3) Uani 1 1 d . U . . .
H32 H 0.336694 0.761219 0.748018 0.097 Uiso 1 1 calc R . . . .
C31 C 0.3420(5) 0.6117(10) 0.7716(5) 0.080(3) Uani 1 1 d . U . . .
H31 H 0.309471 0.605018 0.764993 0.096 Uiso 1 1 calc R . . . .
C18 C 0.3081(5) 0.1769(10) 0.5183(6) 0.088(4) Uani 1 1 d . U . . .
H18 H 0.287219 0.169730 0.478741 0.106 Uiso 1 1 calc R . . . .
C16 C 0.3530(5) 0.0995(9) 0.6123(6) 0.082(3) Uani 1 1 d . U . . .
H16 H 0.362096 0.041011 0.635759 0.099 Uiso 1 1 calc R . . . .
C48 C 0.7112(5) 0.3253(10) 0.8422(5) 0.082(3) Uani 1 1 d . U . . .
H48 H 0.691889 0.264937 0.833632 0.098 Uiso 1 1 calc R . . . .
C24 C 0.3324(5) 0.5486(9) 0.5150(6) 0.084(3) Uani 1 1 d . U . . .
H24 H 0.344584 0.609333 0.536646 0.101 Uiso 1 1 calc R . . . .
C4 C 0.5734(5) 0.4564(11) 1.0087(6) 0.086(3) Uani 1 1 d . U . . .
H4 H 0.598109 0.412051 1.035608 0.103 Uiso 1 1 calc R . . . .
C2 C 0.5300(5) 0.6181(11) 0.9837(6) 0.091(4) Uani 1 1 d . U . . .
H2 H 0.525357 0.684956 0.993311 0.110 Uiso 1 1 calc R . . . .
C8 C 0.5640(5) 0.1401(10) 0.9375(6) 0.087(4) Uani 1 1 d . U . . .
H8 H 0.581586 0.081854 0.958856 0.104 Uiso 1 1 calc R . . . .
C20 C 0.3191(4) 0.3704(10) 0.5116(6) 0.079(3) Uani 1 1 d . U . . .
C3 C 0.5689(5) 0.5560(11) 1.0239(6) 0.092(4) Uani 1 1 d . U . . .
H3 H 0.591503 0.581290 1.060491 0.110 Uiso 1 1 calc R . . . .
C26 C 0.3626(5) 0.2359(10) 0.8516(6) 0.094(4) Uani 1 1 d . U . . .
H26 H 0.361927 0.170767 0.866176 0.112 Uiso 1 1 calc R . . . .
C13 C 0.4414(5) 0.0406(8) 0.7447(6) 0.095(4) Uani 1 1 d . U . . .
H13A H 0.472516 0.018979 0.778129 0.143 Uiso 1 1 calc GR . . . .
H13B H 0.439793 0.013950 0.710913 0.143 Uiso 1 1 calc GR . . . .
H13C H 0.413413 0.014149 0.746827 0.143 Uiso 1 1 calc GR . . . .
C37 C 0.5260(5) 0.8149(9) 0.8240(6) 0.097(4) Uani 1 1 d . U . . .
H37A H 0.491122 0.835632 0.802085 0.146 Uiso 1 1 calc GR . . . .
H37B H 0.543813 0.844511 0.807215 0.146 Uiso 1 1 calc GR . . . .
H37C H 0.540749 0.839372 0.862784 0.146 Uiso 1 1 calc GR . . . .
C27 C 0.3200(5) 0.2971(10) 0.8253(6) 0.093(4) Uani 1 1 d . U . . .
H27 H 0.290196 0.274965 0.822404 0.112 Uiso 1 1 calc R . . . .
C23 C 0.3103(5) 0.5569(11) 0.4574(6) 0.091(4) Uani 1 1 d . U . . .
H23 H 0.309147 0.620429 0.440238 0.109 Uiso 1 1 calc R . . . .
C47 C 0.7546(5) 0.3218(11) 0.8403(6) 0.088(4) Uani 1 1 d . U . . .
H47 H 0.764331 0.260779 0.830243 0.106 Uiso 1 1 calc R . . . .
C42 C 0.7238(5) 0.6913(11) 0.8922(6) 0.100(4) Uani 1 1 d . U . . .
H42 H 0.757292 0.700300 0.902595 0.120 Uiso 1 1 calc R . . . .
C22 C 0.2893(5) 0.4673(12) 0.4246(6) 0.098(4) Uani 1 1 d . U . . .
H22 H 0.272374 0.470068 0.384686 0.118 Uiso 1 1 calc R . . . .
C17 C 0.3200(5) 0.0932(11) 0.5546(7) 0.094(4) Uani 1 1 d . U . . .
H17 H 0.304952 0.029261 0.538976 0.113 Uiso 1 1 calc R . . . .
C40 C 0.6472(5) 0.7620(9) 0.8780(6) 0.089(4) Uani 1 1 d . U . . .
H40 H 0.628954 0.818944 0.878840 0.107 Uiso 1 1 calc R . . . .
C21 C 0.2942(5) 0.3748(11) 0.4523(6) 0.096(4) Uani 1 1 d . U . . .
H21 H 0.280508 0.314199 0.430944 0.115 Uiso 1 1 calc R . . . .
C45 C 0.7676(5) 0.4983(12) 0.8662(7) 0.101(4) Uani 1 1 d . U . . .
H45 H 0.786772 0.558985 0.875302 0.121 Uiso 1 1 calc R . . . .
C46 C 0.7833(6) 0.4108(12) 0.8537(7) 0.103(4) Uani 1 1 d . U . . .
H46 H 0.813465 0.410181 0.853948 0.124 Uiso 1 1 calc R . . . .
C41 C 0.6961(6) 0.7731(11) 0.8948(7) 0.105(5) Uani 1 1 d . U . . .
H41 H 0.711620 0.837402 0.908424 0.126 Uiso 1 1 calc R . . . .
B1 B 0.3092(7) 0.0170(14) 0.7372(9) 0.101(5) Uani 1 1 d . . . . .
C49 C 0.4275(9) -0.147(2) 0.9053(9) 0.144(5) Uani 1 1 d . U . . .
N13 N 0.4082(7) -0.2258(15) 0.9023(7) 0.149(5) Uani 1 1 d . U . . .
C50 C 0.4498(8) -0.0460(16) 0.9108(9) 0.156(6) Uani 1 1 d . U . . .
H50A H 0.425497 -0.000533 0.881464 0.234 Uiso 1 1 calc GR . . . .
H50B H 0.478720 -0.052757 0.906841 0.234 Uiso 1 1 calc GR . . . .
H50C H 0.460157 -0.017437 0.947901 0.234 Uiso 1 1 calc GR . . . .
F6 F 0.9162(16) 0.611(3) 0.9854(17) 0.162(13) Uani 0.30(2) 1 d D U P A 1
F7 F 0.8448(15) 0.700(3) 0.9452(16) 0.156(13) Uani 0.30(2) 1 d D U P A 1
F8 F 0.8569(15) 0.577(3) 1.0088(18) 0.160(13) Uani 0.30(2) 1 d D U P A 1
F5 F 0.9015(15) 0.727(3) 1.0375(15) 0.163(13) Uani 0.30(2) 1 d D U P A 1
B2 B 0.8804(12) 0.652(2) 0.9954(13) 0.158(12) Uani 0.30(2) 1 d D U P A 1
B3 B 0.8864(8) 0.6288(14) 0.9992(9) 0.155(9) Uani 0.70(2) 1 d D U P A 2
F12 F 0.9352(7) 0.6514(15) 1.0224(11) 0.212(10) Uani 0.70(2) 1 d D U P A 2
F9 F 0.8588(8) 0.7138(15) 0.9771(9) 0.187(9) Uani 0.70(2) 1 d D U P A 2
F10 F 0.8763(7) 0.5498(12) 0.9630(7) 0.173(8) Uani 0.70(2) 1 d D U P A 2
F11 F 0.8849(9) 0.5941(13) 1.0442(8) 0.168(7) Uani 0.70(2) 1 d D U P A 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
Fe0A N3 1.998(9) . ?
Fe0A N7 1.991(9) . ?
Fe0A N9 2.007(9) . ?
Fe0A N2 1.900(8) . ?
Fe0A N1 1.997(9) . ?
Fe0A N8 1.911(9) . ?
Fe0B N11 2.124(9) 2_656 ?
Fe0B N5 2.143(9) . ?
Fe0B N10 2.129(9) 2_656 ?
Fe0B N4 2.131(9) . ?
Fe0B N6 2.346(10) . ?
Fe0B N12 2.299(10) 2_656 ?
N3 N4 1.323(12) . ?
N3 C11 1.374(12) . ?
N7 C29 1.369(14) . ?
N7 C25 1.351(14) . ?
N11 C39 1.357(15) . ?
N11 C43 1.359(15) . ?
N9 N10 1.355(12) . ?
N9 C35 1.357(12) . ?
N5 C15 1.328(15) . ?
N5 C19 1.351(15) . ?
N2 C10 1.353(14) . ?
N2 C6 1.350(14) . ?
N1 C1 1.349(14) . ?
N1 C5 1.355(14) . ?
N8 C34 1.377(14) . ?
N8 C30 1.338(14) . ?
N10 C38 1.389(13) . ?
N4 C14 1.387(13) . ?
N6 C24 1.366(15) . ?
N6 C20 1.351(14) . ?
C11 C12 1.393(15) . ?
C11 C10 1.444(16) . ?
N12 C44 1.329(14) . ?
N12 C48 1.340(15) . ?
F1 B1 1.349(19) . ?
C35 C34 1.434(15) . ?
C35 C36 1.381(15) . ?
F2 B1 1.35(2) . ?
F4 B1 1.40(2) . ?
C15 C14 1.456(16) . ?
C15 C16 1.411(16) . ?
C14 C12 1.404(16) . ?
C34 C33 1.395(16) . ?
C29 C30 1.462(16) . ?
C29 C28 1.381(16) . ?
C12 C13 1.500(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.359(17) . ?
C10 C9 1.413(16) . ?
C5 C6 1.441(16) . ?
C5 C4 1.387(17) . ?
F3 B1 1.370(19) . ?
C38 C39 1.423(16) . ?
C38 C36 1.390(15) . ?
C39 C40 1.408(16) . ?
C19 C18 1.392(16) . ?
C19 C20 1.464(18) . ?
C36 C37 1.518(15) . ?
C6 C7 1.397(16) . ?
C30 C31 1.392(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.369(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(18) . ?
C33 H33 0.9300 . ?
C33 C32 1.365(17) . ?
C43 C44 1.484(17) . ?
C43 C42 1.402(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(17) . ?
C28 H28 0.9300 . ?
C28 C27 1.374(17) . ?
C44 C45 1.391(17) . ?
C32 H32 0.9300 . ?
C32 C31 1.378(17) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.372(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(18) . ?
C48 H48 0.9300 . ?
C48 C47 1.372(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.353(17) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(19) . ?
C8 H8 0.9300 . ?
C20 C21 1.383(17) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.372(18) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.392(18) . ?
C47 H47 0.9300 . ?
C47 C46 1.375(18) . ?
C42 H42 0.9300 . ?
C42 C41 1.380(19) . ?
C22 H22 0.9300 . ?
C22 C21 1.372(19) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.341(18) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.336(19) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.16(3) . ?
C49 C50 1.44(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.37(3) . ?
F7 B2 1.38(3) . ?
F8 B2 1.37(3) . ?
F5 B2 1.38(3) . ?
B3 F12 1.332(16) . ?
B3 F9 1.321(16) . ?
B3 F10 1.333(16) . ?
B3 F11 1.328(16) . ?

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
N3 Fe0A N9 99.3(4) . . ?
N7 Fe0A N3 86.3(4) . . ?
N7 Fe0A N9 160.1(4) . . ?
N7 Fe0A N1 96.1(4) . . ?
N2 Fe0A N3 80.3(4) . . ?
N2 Fe0A N7 94.0(4) . . ?
N2 Fe0A N9 105.8(4) . . ?
N2 Fe0A N1 80.5(4) . . ?
N2 Fe0A N8 172.3(4) . . ?
N1 Fe0A N3 160.8(4) . . ?
N1 Fe0A N9 84.9(4) . . ?
N8 Fe0A N3 103.9(4) . . ?
N8 Fe0A N7 79.9(4) . . ?
N8 Fe0A N9 80.2(4) . . ?
N8 Fe0A N1 95.3(4) . . ?
N11 Fe0B N5 143.8(4) 2_656 . ?
N11 Fe0B N10 76.3(3) 2_656 2_656 ?
N11 Fe0B N4 128.9(4) 2_656 . ?
N11 Fe0B N6 83.4(3) 2_656 . ?
N11 Fe0B N12 72.0(4) 2_656 2_656 ?
N5 Fe0B N6 71.0(4) . . ?
N5 Fe0B N12 85.1(3) . 2_656 ?
N10 Fe0B N5 128.3(3) 2_656 . ?
N10 Fe0B N4 100.8(3) 2_656 . ?
N10 Fe0B N6 92.0(3) 2_656 . ?
N10 Fe0B N12 146.2(3) 2_656 2_656 ?
N4 Fe0B N5 77.4(4) . . ?
N4 Fe0B N6 147.1(3) . . ?
N4 Fe0B N12 90.4(3) . 2_656 ?
N12 Fe0B N6 95.6(4) 2_656 . ?
N4 N3 Fe0A 136.0(6) . . ?
N4 N3 C11 108.5(8) . . ?
C11 N3 Fe0A 112.3(7) . . ?
C29 N7 Fe0A 115.1(7) . . ?
C25 N7 Fe0A 128.6(8) . . ?
C25 N7 C29 116.3(10) . . ?
C39 N11 Fe0B 116.4(8) . 2_656 ?
C39 N11 C43 121.0(10) . . ?
C43 N11 Fe0B 120.0(8) . 2_656 ?
N10 N9 Fe0A 133.9(7) . . ?
N10 N9 C35 108.8(8) . . ?
C35 N9 Fe0A 112.2(7) . . ?
C15 N5 Fe0B 116.5(8) . . ?
C15 N5 C19 120.3(10) . . ?
C19 N5 Fe0B 122.4(8) . . ?
C10 N2 Fe0A 118.6(8) . . ?
C6 N2 Fe0A 118.4(7) . . ?
C6 N2 C10 122.0(9) . . ?
C1 N1 Fe0A 128.4(8) . . ?
C1 N1 C5 117.3(11) . . ?
C5 N1 Fe0A 113.7(8) . . ?
C34 N8 Fe0A 117.9(7) . . ?
C30 N8 Fe0A 119.5(7) . . ?
C30 N8 C34 121.7(9) . . ?
N9 N10 Fe0B 138.6(6) . 2_656 ?
N9 N10 C38 106.9(8) . . ?
C38 N10 Fe0B 113.8(7) . 2_656 ?
N3 N4 Fe0B 138.4(6) . . ?
N3 N4 C14 108.6(9) . . ?
C14 N4 Fe0B 112.3(8) . . ?
C24 N6 Fe0B 128.2(8) . . ?
C20 N6 Fe0B 115.0(8) . . ?
C20 N6 C24 116.9(11) . . ?
N3 C11 C12 110.0(10) . . ?
N3 C11 C10 114.1(9) . . ?
C12 C11 C10 135.8(10) . . ?
C44 N12 Fe0B 115.5(8) . 2_656 ?
C44 N12 C48 117.4(11) . . ?
C48 N12 Fe0B 126.8(8) . 2_656 ?
N9 C35 C34 115.2(9) . . ?
N9 C35 C36 110.1(10) . . ?
C36 C35 C34 134.5(10) . . ?
N5 C15 C14 113.7(10) . . ?
N5 C15 C16 121.5(12) . . ?
C16 C15 C14 124.8(12) . . ?
N4 C14 C15 118.8(10) . . ?
N4 C14 C12 109.0(11) . . ?
C12 C14 C15 132.1(10) . . ?
N8 C34 C35 111.3(9) . . ?
N8 C34 C33 118.3(11) . . ?
C33 C34 C35 130.3(11) . . ?
N7 C29 C30 112.8(10) . . ?
N7 C29 C28 121.6(11) . . ?
C28 C29 C30 125.6(11) . . ?
C11 C12 C14 103.8(9) . . ?
C11 C12 C13 127.6(12) . . ?
C14 C12 C13 128.6(12) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(12) . . ?
C2 C1 H1 118.2 . . ?
N2 C10 C11 111.8(9) . . ?
N2 C10 C9 118.7(12) . . ?
C9 C10 C11 129.3(11) . . ?
N1 C5 C6 114.2(11) . . ?
N1 C5 C4 121.6(12) . . ?
C4 C5 C6 124.2(12) . . ?
N10 C38 C39 117.3(10) . . ?
N10 C38 C36 109.3(9) . . ?
C36 C38 C39 133.3(10) . . ?
N11 C39 C38 113.5(10) . . ?
N11 C39 C40 119.1(12) . . ?
C40 C39 C38 127.4(12) . . ?
N5 C19 C18 121.4(12) . . ?
N5 C19 C20 114.4(10) . . ?
C18 C19 C20 124.2(12) . . ?
C35 C36 C38 104.9(9) . . ?
C35 C36 C37 128.2(11) . . ?
C38 C36 C37 126.8(11) . . ?
N2 C6 C5 112.4(10) . . ?
N2 C6 C7 119.8(11) . . ?
C7 C6 C5 127.7(12) . . ?
N8 C30 C29 112.5(10) . . ?
N8 C30 C31 120.9(11) . . ?
C31 C30 C29 126.5(11) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.4(12) . . ?
C8 C9 H9 120.3 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.1(13) . . ?
C8 C7 H7 120.5 . . ?
C34 C33 H33 120.3 . . ?
C32 C33 C34 119.4(12) . . ?
C32 C33 H33 120.3 . . ?
N11 C43 C44 113.4(10) . . ?
N11 C43 C42 120.3(12) . . ?
C42 C43 C44 126.2(12) . . ?
N7 C25 H25 118.0 . . ?
N7 C25 C26 124.1(12) . . ?
C26 C25 H25 118.0 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(13) . . ?
C27 C28 H28 119.7 . . ?
N12 C44 C43 115.2(11) . . ?
N12 C44 C45 122.0(12) . . ?
C45 C44 C43 122.8(11) . . ?
C33 C32 H32 119.1 . . ?
C33 C32 C31 121.9(11) . . ?
C31 C32 H32 119.1 . . ?
C30 C31 H31 121.2 . . ?
C32 C31 C30 117.6(11) . . ?
C32 C31 H31 121.2 . . ?
C19 C18 H18 121.6 . . ?
C17 C18 C19 116.9(13) . . ?
C17 C18 H18 121.6 . . ?
C15 C16 H16 121.6 . . ?
C17 C16 C15 116.7(12) . . ?
C17 C16 H16 121.6 . . ?
N12 C48 H48 118.5 . . ?
N12 C48 C47 122.9(12) . . ?
C47 C48 H48 118.5 . . ?
N6 C24 H24 117.6 . . ?
C23 C24 N6 124.7(12) . . ?
C23 C24 H24 117.6 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.7(13) . . ?
C3 C4 H4 120.2 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.1(13) . . ?
C3 C2 H2 120.4 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.9(12) . . ?
C7 C8 H8 119.5 . . ?
N6 C20 C19 115.7(11) . . ?
N6 C20 C21 121.0(13) . . ?
C21 C20 C19 123.2(12) . . ?
C4 C3 C2 118.7(13) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(13) . . ?
C27 C26 H26 120.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 H27 120.8 . . ?
C26 C27 C28 118.5(13) . . ?
C26 C27 H27 120.8 . . ?
C24 C23 H23 121.1 . . ?
C24 C23 C22 117.8(13) . . ?
C22 C23 H23 121.1 . . ?
C48 C47 H47 120.8 . . ?
C48 C47 C46 118.3(13) . . ?
C46 C47 H47 120.8 . . ?
C43 C42 H42 121.0 . . ?
C41 C42 C43 118.0(13) . . ?
C41 C42 H42 121.0 . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.6(13) . . ?
C21 C22 H22 120.7 . . ?
C18 C17 H17 118.5 . . ?
C16 C17 C18 123.0(12) . . ?
C16 C17 H17 118.5 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.9(13) . . ?
C41 C40 H40 120.1 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(13) . . ?
C22 C21 H21 119.5 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.5(13) . . ?
C46 C45 H45 120.2 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.6(14) . . ?
C45 C46 H46 120.2 . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.6(12) . . ?
C40 C41 H41 119.2 . . ?
F1 B1 F2 111.7(14) . . ?
F1 B1 F4 110.7(17) . . ?
F1 B1 F3 110.6(14) . . ?
F2 B1 F4 106.4(13) . . ?
F2 B1 F3 110.8(18) . . ?
F3 B1 F4 106.4(13) . . ?
N13 C49 C50 176(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 107(2) . . ?
F6 B2 F5 111(2) . . ?
F8 B2 F6 112(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 108(2) . . ?
F12 B3 F10 106.8(16) . . ?
F9 B3 F12 110.0(16) . . ?
F9 B3 F10 116.2(19) . . ?
F9 B3 F11 111.9(17) . . ?
F11 B3 F12 102.1(17) . . ?
F11 B3 F10 108.8(15) . . ?

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
Fe0A N3 N4 Fe0B 36.3(16) . . . . ?
Fe0A N3 N4 C14 -155.3(8) . . . . ?
Fe0A N3 C11 C12 159.5(7) . . . . ?
Fe0A N3 C11 C10 -17.1(11) . . . . ?
Fe0A N7 C29 C30 -5.2(12) . . . . ?
Fe0A N7 C29 C28 174.6(9) . . . . ?
Fe0A N7 C25 C26 -175.9(10) . . . . ?
Fe0A N9 N10 Fe0B 39.3(15) . . . 2_656 ?
Fe0A N9 N10 C38 -151.4(8) . . . . ?
Fe0A N9 C35 C34 -19.1(11) . . . . ?
Fe0A N9 C35 C36 156.5(7) . . . . ?
Fe0A N2 C10 C11 5.5(12) . . . . ?
Fe0A N2 C10 C9 -170.4(8) . . . . ?
Fe0A N2 C6 C5 -5.8(12) . . . . ?
Fe0A N2 C6 C7 172.3(8) . . . . ?
Fe0A N1 C1 C2 -168.8(9) . . . . ?
Fe0A N1 C5 C6 -9.4(13) . . . . ?
Fe0A N1 C5 C4 171.2(9) . . . . ?
Fe0A N8 C34 C35 2.7(12) . . . . ?
Fe0A N8 C34 C33 -174.3(8) . . . . ?
Fe0A N8 C30 C29 -2.6(13) . . . . ?
Fe0A N8 C30 C31 174.1(8) . . . . ?
Fe0B N11 C39 C38 -18.6(14) 2_656 . . . ?
Fe0B N11 C39 C40 160.2(9) 2_656 . . . ?
Fe0B N11 C43 C44 22.9(14) 2_656 . . . ?
Fe0B N11 C43 C42 -159.6(10) 2_656 . . . ?
Fe0B N5 C15 C14 -12.9(12) . . . . ?
Fe0B N5 C15 C16 165.7(9) . . . . ?
Fe0B N5 C19 C18 -165.8(9) . . . . ?
Fe0B N5 C19 C20 13.9(14) . . . . ?
Fe0B N10 C38 C39 -6.6(12) 2_656 . . . ?
Fe0B N10 C38 C36 173.5(7) 2_656 . . . ?
Fe0B N4 C14 C15 -5.4(12) . . . . ?
Fe0B N4 C14 C12 172.0(7) . . . . ?
Fe0B N6 C24 C23 177.6(10) . . . . ?
Fe0B N6 C20 C19 -3.0(13) . . . . ?
Fe0B N6 C20 C21 179.4(9) . . . . ?
Fe0B N12 C44 C43 -2.1(13) 2_656 . . . ?
Fe0B N12 C44 C45 -179.7(10) 2_656 . . . ?
Fe0B N12 C48 C47 176.9(9) 2_656 . . . ?
N3 Fe0A N2 C10 -11.7(8) . . . . ?
N3 Fe0A N2 C6 179.6(8) . . . . ?
N3 N4 C14 C15 -177.2(9) . . . . ?
N3 N4 C14 C12 0.3(12) . . . . ?
N3 C11 C12 C14 3.7(12) . . . . ?
N3 C11 C12 C13 -174.4(11) . . . . ?
N3 C11 C10 N2 8.1(13) . . . . ?
N3 C11 C10 C9 -176.5(11) . . . . ?
N7 Fe0A N2 C10 73.9(8) . . . . ?
N7 Fe0A N2 C6 -94.9(8) . . . . ?
N7 C29 C30 N8 5.0(14) . . . . ?
N7 C29 C30 C31 -171.5(11) . . . . ?
N7 C29 C28 C27 4.0(19) . . . . ?
N7 C25 C26 C27 -1(2) . . . . ?
N11 C39 C40 C41 0(2) . . . . ?
N11 C43 C44 N12 -12.4(16) . . . . ?
N11 C43 C44 C45 165.2(12) . . . . ?
N11 C43 C42 C41 0(2) . . . . ?
N9 Fe0A N2 C10 -108.8(8) . . . . ?
N9 Fe0A N2 C6 82.5(8) . . . . ?
N9 N10 C38 C39 -178.8(10) . . . . ?
N9 N10 C38 C36 1.2(11) . . . . ?
N9 C35 C34 N8 11.2(13) . . . . ?
N9 C35 C34 C33 -172.3(11) . . . . ?
N9 C35 C36 C38 2.5(12) . . . . ?
N9 C35 C36 C37 -173.8(11) . . . . ?
N5 C15 C14 N4 12.3(15) . . . . ?
N5 C15 C14 C12 -164.5(11) . . . . ?
N5 C15 C16 C17 0.7(18) . . . . ?
N5 C19 C18 C17 0.8(19) . . . . ?
N5 C19 C20 N6 -6.2(15) . . . . ?
N5 C19 C20 C21 171.4(11) . . . . ?
N2 C10 C9 C8 0.1(17) . . . . ?
N2 C6 C7 C8 -3.9(18) . . . . ?
N1 Fe0A N2 C10 169.3(8) . . . . ?
N1 Fe0A N2 C6 0.6(8) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
N1 C5 C6 N2 9.8(15) . . . . ?
N1 C5 C6 C7 -168.1(11) . . . . ?
N1 C5 C4 C3 -1.8(19) . . . . ?
N8 C34 C33 C32 2.6(18) . . . . ?
N8 C30 C31 C32 -2.4(17) . . . . ?
N10 N9 C35 C34 -177.5(9) . . . . ?
N10 N9 C35 C36 -1.9(11) . . . . ?
N10 C38 C39 N11 16.5(16) . . . . ?
N10 C38 C39 C40 -162.1(12) . . . . ?
N10 C38 C36 C35 -2.3(12) . . . . ?
N10 C38 C36 C37 174.1(11) . . . . ?
N4 N3 C11 C12 -3.7(12) . . . . ?
N4 N3 C11 C10 179.7(9) . . . . ?
N4 C14 C12 C11 -2.4(12) . . . . ?
N4 C14 C12 C13 175.6(11) . . . . ?
N6 C24 C23 C22 4(2) . . . . ?
N6 C20 C21 C22 2(2) . . . . ?
C11 N3 N4 Fe0B -166.4(8) . . . . ?
C11 N3 N4 C14 2.1(12) . . . . ?
C11 C10 C9 C8 -175.0(12) . . . . ?
N12 C44 C45 C46 4(2) . . . . ?
N12 C48 C47 C46 1(2) . . . . ?
C35 N9 N10 Fe0B -168.8(7) . . . 2_656 ?
C35 N9 N10 C38 0.4(11) . . . . ?
C35 C34 C33 C32 -173.7(12) . . . . ?
C15 N5 C19 C18 3.5(17) . . . . ?
C15 N5 C19 C20 -176.8(10) . . . . ?
C15 C14 C12 C11 174.6(12) . . . . ?
C15 C14 C12 C13 -7(2) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?
C14 C15 C16 C17 179.1(11) . . . . ?
C34 N8 C30 C29 -171.3(10) . . . . ?
C34 N8 C30 C31 5.4(16) . . . . ?
C34 C35 C36 C38 177.0(12) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C34 C33 C32 C31 0(2) . . . . ?
C29 N7 C25 C26 2.0(17) . . . . ?
C29 C30 C31 C32 173.8(11) . . . . ?
C29 C28 C27 C26 -3(2) . . . . ?
C12 C11 C10 N2 -167.2(12) . . . . ?
C12 C11 C10 C9 8(2) . . . . ?
C1 N1 C5 C6 178.8(10) . . . . ?
C1 N1 C5 C4 -0.6(17) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C10 N2 C6 C5 -174.1(10) . . . . ?
C10 N2 C6 C7 4.0(16) . . . . ?
C10 C11 C12 C14 179.2(12) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C9 C8 C7 0(2) . . . . ?
C5 N1 C1 C2 1.6(18) . . . . ?
C5 C6 C7 C8 173.9(12) . . . . ?
C5 C4 C3 C2 3(2) . . . . ?
C38 C39 C40 C41 178.3(13) . . . . ?
C39 N11 C43 C44 -175.9(10) . . . . ?
C39 N11 C43 C42 1.6(19) . . . . ?
C39 C38 C36 C35 177.7(12) . . . . ?
C39 C38 C36 C37 -6(2) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C19 N5 C15 C14 177.2(9) . . . . ?
C19 N5 C15 C16 -4.2(17) . . . . ?
C19 C18 C17 C16 -4(2) . . . . ?
C19 C20 C21 C22 -175.5(13) . . . . ?
C36 C35 C34 N8 -163.0(11) . . . . ?
C36 C35 C34 C33 13(2) . . . . ?
C36 C38 C39 N11 -163.5(11) . . . . ?
C36 C38 C39 C40 18(2) . . . . ?
C6 N2 C10 C11 173.8(9) . . . . ?
C6 N2 C10 C9 -2.1(16) . . . . ?
C6 C5 C4 C3 178.8(12) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C30 N8 C34 C35 171.5(10) . . . . ?
C30 N8 C34 C33 -5.5(16) . . . . ?
C30 C29 C28 C27 -176.2(12) . . . . ?
C33 C32 C31 C30 -0.4(19) . . . . ?
C43 N11 C39 C38 179.6(10) . . . . ?
C43 N11 C39 C40 -1.7(18) . . . . ?
C43 C44 C45 C46 -173.8(13) . . . . ?
C43 C42 C41 C40 -2(2) . . . . ?
C25 N7 C29 C30 176.7(10) . . . . ?
C25 N7 C29 C28 -3.5(16) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C28 C29 C30 N8 -174.8(11) . . . . ?
C28 C29 C30 C31 8.8(19) . . . . ?
C44 N12 C48 C47 2.8(18) . . . . ?
C44 C43 C42 C41 177.6(13) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
C18 C19 C20 N6 173.6(11) . . . . ?
C18 C19 C20 C21 -9(2) . . . . ?
C16 C15 C14 N4 -166.2(11) . . . . ?
C16 C15 C14 C12 17(2) . . . . ?
C48 N12 C44 C43 172.6(11) . . . . ?
C48 N12 C44 C45 -5.0(18) . . . . ?
C48 C47 C46 C45 -2(2) . . . . ?
C24 N6 C20 C19 176.2(11) . . . . ?
C24 N6 C20 C21 -1.4(17) . . . . ?
C24 C23 C22 C21 -3(2) . . . . ?
C4 C5 C6 N2 -170.8(11) . . . . ?
C4 C5 C6 C7 11(2) . . . . ?
C20 N6 C24 C23 -1.5(19) . . . . ?
C20 C19 C18 C17 -178.9(12) . . . . ?
C23 C22 C21 C20 0(2) . . . . ?
C42 C43 C44 N12 170.2(12) . . . . ?
C42 C43 C44 C45 -12(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_300ps
_database_code_depnum_ccdc_archive 'CCDC 2195550'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_300ps           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_300ps           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.854 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_300ps           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.42 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_300ps           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01951 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_300ps           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.520        793 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form

_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.854
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4655
_diffrn_reflns_point_group_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.452
_diffrn_reflns_theta_max         25.452
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4325
_reflns_number_total             4655
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.1126
_refine_ls_restrained_S_all      1.313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1103P)²+54.1886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2494
_refine_ls_wR_factor_ref         0.2606
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46878(6) 0.42496(11) 0.83377(6) 0.0630(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37811(6) 0.43139(12) 0.64328(7) 0.0717(6) Uani 1 1 d . . . . .
N3 N 0.4499(3) 0.3276(6) 0.7682(4) 0.064(2) Uani 1 1 d . U . . .
N7 N 0.4100(3) 0.3665(7) 0.8352(4) 0.066(2) Uani 1 1 d . U . . .
N11 N 0.6508(4) 0.5824(8) 0.8582(4) 0.074(2) Uani 1 1 d . U . . .
N9 N 0.5117(3) 0.5256(7) 0.8213(3) 0.063(2) Uani 1 1 d . U . . .
N5 N 0.3594(3) 0.2833(7) 0.6011(4) 0.070(2) Uani 1 1 d . U . . .
N2 N 0.5117(3) 0.3120(7) 0.8744(4) 0.066(2) Uani 1 1 d . U . . .
N1 N 0.5038(3) 0.4840(7) 0.9130(4) 0.068(2) Uani 1 1 d . U . . .
N8 N 0.4221(3) 0.5373(7) 0.7993(3) 0.064(2) Uani 1 1 d . U . . .
N10 N 0.5615(3) 0.5323(7) 0.8406(3) 0.063(2) Uani 1 1 d . U . . .
N4 N 0.4155(3) 0.3250(7) 0.7128(4) 0.066(2) Uani 1 1 d . U . . .
N6 N 0.3385(4) 0.4581(8) 0.5438(4) 0.081(3) Uani 1 1 d . U . . .
C11 C 0.4661(4) 0.2286(8) 0.7866(5) 0.066(3) Uani 1 1 d . U . . .
N12 N 0.6951(4) 0.4110(8) 0.8559(4) 0.080(3) Uani 1 1 d . U . . .
F1 F 0.3520(4) -0.0021(9) 0.7885(4) 0.151(4) Uani 1 1 d . . . . .
C35 C 0.4920(4) 0.6239(8) 0.8102(4) 0.063(3) Uani 1 1 d . U . . .
F2 F 0.3189(4) 0.0785(9) 0.7042(4) 0.151(4) Uani 1 1 d . . . . .
F4 F 0.2737(4) 0.0682(7) 0.7448(5) 0.141(3) Uani 1 1 d . . . . .
C15 C 0.3730(4) 0.2001(10) 0.6358(5) 0.075(3) Uani 1 1 d . U . . .
C14 C 0.4079(4) 0.2234(9) 0.6956(5) 0.071(3) Uani 1 1 d . U . . .
C34 C 0.4392(4) 0.6312(9) 0.7918(5) 0.070(3) Uani 1 1 d . U . . .
C29 C 0.3674(4) 0.4271(9) 0.8096(5) 0.071(3) Uani 1 1 d . U . . .
C12 C 0.4387(4) 0.1579(8) 0.7416(5) 0.071(3) Uani 1 1 d . U . . .
C1 C 0.4988(5) 0.5780(10) 0.9295(5) 0.080(3) Uani 1 1 d . U . . .
H1 H 0.472209 0.619565 0.903142 0.095 Uiso 1 1 calc R . . . .
C10 C 0.5048(4) 0.2194(9) 0.8470(5) 0.072(3) Uani 1 1 d . U . . .
C5 C 0.5405(4) 0.4215(10) 0.9527(5) 0.076(3) Uani 1 1 d . U . . .
F3 F 0.2877(4) -0.0750(7) 0.7103(5) 0.147(4) Uani 1 1 d . . . . .
C38 C 0.5725(4) 0.6364(9) 0.8415(4) 0.069(3) Uani 1 1 d . U . . .
C39 C 0.6235(5) 0.6628(10) 0.8590(5) 0.084(3) Uani 1 1 d . U . . .
C19 C 0.3285(4) 0.2738(10) 0.5438(5) 0.077(3) Uani 1 1 d . U . . .
C36 C 0.5298(5) 0.6969(8) 0.8237(5) 0.072(3) Uani 1 1 d . U . . .
C6 C 0.5434(4) 0.3183(9) 0.9320(5) 0.071(3) Uani 1 1 d . U . . .
C30 C 0.3753(4) 0.5280(9) 0.7911(4) 0.068(3) Uani 1 1 d . U . . .
C9 C 0.5315(5) 0.1295(9) 0.8787(6) 0.082(3) Uani 1 1 d . U . . .
H9 H 0.527455 0.065649 0.860560 0.098 Uiso 1 1 calc R . . . .
C7 C 0.5707(5) 0.2330(11) 0.9648(6) 0.089(4) Uani 1 1 d . U . . .
H7 H 0.593115 0.239244 1.004170 0.106 Uiso 1 1 calc R . . . .
C33 C 0.4058(5) 0.7157(9) 0.7716(5) 0.085(3) Uani 1 1 d . U . . .
H33 H 0.416097 0.779623 0.764957 0.102 Uiso 1 1 calc R . . . .
C43 C 0.6998(5) 0.5930(9) 0.8741(5) 0.082(3) Uani 1 1 d . U . . .
C25 C 0.4066(5) 0.2732(10) 0.8562(5) 0.080(3) Uani 1 1 d . U . . .
H25 H 0.435397 0.231601 0.874500 0.096 Uiso 1 1 calc R . . . .
C28 C 0.3232(5) 0.3920(11) 0.8040(5) 0.087(3) Uani 1 1 d . U . . .
H28 H 0.294370 0.433483 0.785153 0.104 Uiso 1 1 calc R . . . .
C44 C 0.7230(5) 0.4977(10) 0.8666(5) 0.082(3) Uani 1 1 d . U . . .
C32 C 0.3583(5) 0.7041(10) 0.7616(5) 0.082(3) Uani 1 1 d . U . . .
H32 H 0.336271 0.760717 0.747725 0.099 Uiso 1 1 calc R . . . .
C31 C 0.3417(5) 0.6120(11) 0.7712(5) 0.084(3) Uani 1 1 d . U . . .
H31 H 0.309261 0.605448 0.764754 0.101 Uiso 1 1 calc R . . . .
C18 C 0.3085(5) 0.1770(11) 0.5195(6) 0.089(4) Uani 1 1 d . U . . .
H18 H 0.287326 0.170210 0.479963 0.106 Uiso 1 1 calc R . . . .
C16 C 0.3523(5) 0.0998(10) 0.6122(6) 0.087(3) Uani 1 1 d . U . . .
H16 H 0.360446 0.041364 0.635647 0.105 Uiso 1 1 calc R . . . .
C48 C 0.7106(5) 0.3254(10) 0.8420(5) 0.082(3) Uani 1 1 d . U . . .
H48 H 0.691220 0.265140 0.833388 0.099 Uiso 1 1 calc R . . . .
C24 C 0.3333(5) 0.5483(10) 0.5160(6) 0.089(4) Uani 1 1 d . U . . .
H24 H 0.346207 0.608593 0.537880 0.106 Uiso 1 1 calc R . . . .
C4 C 0.5735(5) 0.4575(12) 1.0088(5) 0.088(4) Uani 1 1 d . U . . .
H4 H 0.598976 0.414221 1.035603 0.106 Uiso 1 1 calc R . . . .
C2 C 0.5313(5) 0.6183(12) 0.9845(6) 0.090(4) Uani 1 1 d . U . . .
H2 H 0.527685 0.686157 0.993851 0.108 Uiso 1 1 calc R . . . .
C8 C 0.5637(5) 0.1398(10) 0.9375(6) 0.087(3) Uani 1 1 d . U . . .
H8 H 0.581046 0.081419 0.959051 0.105 Uiso 1 1 calc R . . . .
C20 C 0.3191(4) 0.3706(10) 0.5118(5) 0.081(3) Uani 1 1 d . U . . .
C3 C 0.5683(5) 0.5550(12) 1.0237(6) 0.094(4) Uani 1 1 d . U . . .
H3 H 0.590133 0.578735 1.060920 0.113 Uiso 1 1 calc R . . . .
C26 C 0.3630(5) 0.2359(11) 0.8521(6) 0.093(4) Uani 1 1 d . U . . .
H26 H 0.362263 0.171065 0.866930 0.112 Uiso 1 1 calc R . . . .
C13 C 0.4410(5) 0.0403(9) 0.7447(6) 0.099(4) Uani 1 1 d . U . . .
H13A H 0.470844 0.018917 0.779689 0.148 Uiso 1 1 calc GR . . . .
H13B H 0.442002 0.013136 0.712490 0.148 Uiso 1 1 calc GR . . . .
H13C H 0.411632 0.013985 0.743932 0.148 Uiso 1 1 calc GR . . . .
C37 C 0.5262(5) 0.8150(9) 0.8241(6) 0.098(4) Uani 1 1 d . U . . .
H37A H 0.491337 0.835650 0.801994 0.147 Uiso 1 1 calc GR . . . .
H37B H 0.544237 0.844952 0.807681 0.147 Uiso 1 1 calc GR . . . .
H37C H 0.540707 0.838951 0.862931 0.147 Uiso 1 1 calc GR . . . .
C27 C 0.3206(5) 0.2980(11) 0.8253(6) 0.094(4) Uani 1 1 d . U . . .
H27 H 0.290532 0.275828 0.821860 0.112 Uiso 1 1 calc R . . . .
C23 C 0.3103(5) 0.5568(11) 0.4580(6) 0.096(4) Uani 1 1 d . U . . .
H23 H 0.308773 0.620705 0.440960 0.115 Uiso 1 1 calc R . . . .
C47 C 0.7542(5) 0.3220(11) 0.8398(5) 0.092(4) Uani 1 1 d . U . . .
H47 H 0.763579 0.261019 0.829263 0.110 Uiso 1 1 calc R . . . .
C42 C 0.7231(5) 0.6908(12) 0.8925(6) 0.104(4) Uani 1 1 d . U . . .
H42 H 0.756780 0.699481 0.903571 0.124 Uiso 1 1 calc R . . . .
C22 C 0.2894(5) 0.4686(12) 0.4250(6) 0.097(4) Uani 1 1 d . U . . .
H22 H 0.272234 0.472463 0.385098 0.116 Uiso 1 1 calc R . . . .
C17 C 0.3199(5) 0.0930(11) 0.5539(6) 0.095(4) Uani 1 1 d . U . . .
H17 H 0.305506 0.028889 0.537748 0.113 Uiso 1 1 calc R . . . .
C40 C 0.6469(6) 0.7622(10) 0.8777(6) 0.098(4) Uani 1 1 d . U . . .
H40 H 0.628643 0.818811 0.878727 0.118 Uiso 1 1 calc R . . . .
C21 C 0.2944(5) 0.3751(11) 0.4518(5) 0.093(4) Uani 1 1 d . U . . .
H21 H 0.281309 0.314554 0.430222 0.111 Uiso 1 1 calc R . . . .
C45 C 0.7673(5) 0.4978(12) 0.8661(7) 0.106(4) Uani 1 1 d . U . . .
H45 H 0.786041 0.558859 0.874539 0.127 Uiso 1 1 calc R . . . .
C46 C 0.7836(5) 0.4106(13) 0.8536(7) 0.107(4) Uani 1 1 d . U . . .
H46 H 0.813850 0.409980 0.854115 0.128 Uiso 1 1 calc R . . . .
C41 C 0.6958(6) 0.7733(11) 0.8940(7) 0.114(5) Uani 1 1 d . U . . .
H41 H 0.711272 0.838067 0.906478 0.137 Uiso 1 1 calc R . . . .
B1 B 0.3099(7) 0.0162(15) 0.7368(8) 0.097(5) Uani 1 1 d . . . . .
C49 C 0.4287(8) -0.146(2) 0.9059(9) 0.141(5) Uani 1 1 d . U . . .
N13 N 0.4084(7) -0.2242(15) 0.9028(7) 0.149(5) Uani 1 1 d . U . . .
C50 C 0.4502(7) -0.0451(17) 0.9122(8) 0.153(6) Uani 1 1 d . U . . .
H50A H 0.431072 -0.007150 0.876860 0.230 Uiso 1 1 calc GR . . . .
H50B H 0.484520 -0.052024 0.921542 0.230 Uiso 1 1 calc GR . . . .
H50C H 0.449487 -0.008170 0.942394 0.230 Uiso 1 1 calc GR . . . .
F6 F 0.9159(16) 0.617(4) 0.9845(16) 0.171(14) Uani 0.29(2) 1 d D U P A 1
F7 F 0.8449(15) 0.700(4) 0.9452(16) 0.164(14) Uani 0.29(2) 1 d D U P A 1
F8 F 0.8575(14) 0.579(3) 1.0066(17) 0.173(14) Uani 0.29(2) 1 d D U P A 1
F5 F 0.9003(14) 0.726(3) 1.0358(15) 0.176(14) Uani 0.29(2) 1 d D U P A 1
B2 B 0.8804(12) 0.654(3) 0.9941(12) 0.169(13) Uani 0.29(2) 1 d D U P A 1
B3 B 0.8869(7) 0.6291(14) 0.9996(8) 0.149(8) Uani 0.71(2) 1 d D U P A 2
F12 F 0.9357(7) 0.6502(15) 1.0239(10) 0.213(10) Uani 0.71(2) 1 d D U P A 2
F9 F 0.8584(7) 0.7122(15) 0.9751(9) 0.182(8) Uani 0.71(2) 1 d D U P A 2
F10 F 0.8761(7) 0.5508(12) 0.9629(6) 0.173(8) Uani 0.71(2) 1 d D U P A 2
F11 F 0.8835(8) 0.5946(12) 1.0434(8) 0.166(7) Uani 0.71(2) 1 d D U P A 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
Fe0A N3 2.001(9) . ?
Fe0A N7 1.987(8) . ?
Fe0A N9 2.005(9) . ?
Fe0A N2 1.887(9) . ?
Fe0A N1 1.995(9) . ?
Fe0A N8 1.907(8) . ?
Fe0B N11 2.124(9) 2_656 ?
Fe0B N5 2.139(9) . ?
Fe0B N10 2.124(9) 2_656 ?
Fe0B N4 2.123(9) . ?
Fe0B N6 2.349(10) . ?
Fe0B N12 2.293(10) 2_656 ?
N3 N4 1.321(11) . ?
N3 C11 1.361(13) . ?
N7 C29 1.369(13) . ?
N7 C25 1.354(14) . ?
N11 C39 1.341(15) . ?
N11 C43 1.352(15) . ?
N9 N10 1.348(11) . ?
N9 C35 1.364(13) . ?
N5 C15 1.340(15) . ?
N5 C19 1.347(14) . ?
N2 C10 1.361(14) . ?
N2 C6 1.352(13) . ?
N1 C1 1.323(14) . ?
N1 C5 1.351(14) . ?
N8 C34 1.372(14) . ?
N8 C30 1.353(13) . ?
N10 C38 1.375(13) . ?
N4 C14 1.363(13) . ?
N6 C24 1.345(15) . ?
N6 C20 1.355(15) . ?
C11 C12 1.401(15) . ?
C11 C10 1.452(15) . ?
N12 C44 1.344(15) . ?
N12 C48 1.329(15) . ?
F1 B1 1.352(18) . ?
C35 C34 1.443(15) . ?
C35 C36 1.389(15) . ?
F2 B1 1.326(18) . ?
F4 B1 1.42(2) . ?
C15 C14 1.444(16) . ?
C15 C16 1.431(16) . ?
C14 C12 1.394(15) . ?
C34 C33 1.398(16) . ?
C29 C30 1.455(16) . ?
C29 C28 1.371(16) . ?
C12 C13 1.511(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.399(16) . ?
C10 C9 1.419(16) . ?
C5 C6 1.460(16) . ?
C5 C4 1.403(17) . ?
F3 B1 1.359(19) . ?
C38 C39 1.433(16) . ?
C38 C36 1.385(15) . ?
C39 C40 1.423(17) . ?
C19 C18 1.392(17) . ?
C19 C20 1.456(17) . ?
C36 C37 1.519(16) . ?
C6 C7 1.388(16) . ?
C30 C31 1.395(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.386(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(18) . ?
C33 H33 0.9300 . ?
C33 C32 1.359(17) . ?
C43 C44 1.485(18) . ?
C43 C42 1.403(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(16) . ?
C28 H28 0.9300 . ?
C28 C27 1.359(18) . ?
C44 C45 1.378(17) . ?
C32 H32 0.9300 . ?
C32 C31 1.366(17) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.348(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(17) . ?
C48 H48 0.9300 . ?
C48 C47 1.384(16) . ?
C24 H24 0.9300 . ?
C24 C23 1.361(17) . ?
C4 H4 0.9300 . ?
C4 C3 1.350(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.357(18) . ?
C8 H8 0.9300 . ?
C20 C21 1.400(17) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.375(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.380(18) . ?
C47 H47 0.9300 . ?
C47 C46 1.380(19) . ?
C42 H42 0.9300 . ?
C42 C41 1.367(19) . ?
C22 H22 0.9300 . ?
C22 C21 1.372(18) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.345(18) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.34(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.17(3) . ?
C49 C50 1.42(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.34(3) . ?
F7 B2 1.35(3) . ?
F8 B2 1.34(3) . ?
F5 B2 1.34(3) . ?
B3 F12 1.325(16) . ?
B3 F9 1.322(15) . ?
B3 F10 1.330(15) . ?
B3 F11 1.328(15) . ?

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
N3 Fe0A N9 99.3(3) . . ?
N7 Fe0A N3 86.3(3) . . ?
N7 Fe0A N9 160.3(4) . . ?
N7 Fe0A N1 96.3(3) . . ?
N2 Fe0A N3 80.6(4) . . ?
N2 Fe0A N7 94.1(4) . . ?
N2 Fe0A N9 105.5(4) . . ?
N2 Fe0A N1 80.5(4) . . ?
N2 Fe0A N8 172.5(4) . . ?
N1 Fe0A N3 161.0(4) . . ?
N1 Fe0A N9 84.5(3) . . ?
N8 Fe0A N3 103.6(4) . . ?
N8 Fe0A N7 80.1(4) . . ?
N8 Fe0A N9 80.2(4) . . ?
N8 Fe0A N1 95.4(4) . . ?
N11 Fe0B N5 143.7(4) 2_656 . ?
N11 Fe0B N10 76.4(4) 2_656 2_656 ?
N11 Fe0B N4 129.1(4) 2_656 . ?
N11 Fe0B N6 83.3(3) 2_656 . ?
N11 Fe0B N12 72.3(4) 2_656 2_656 ?
N5 Fe0B N6 71.1(4) . . ?
N5 Fe0B N12 84.9(3) . 2_656 ?
N10 Fe0B N5 128.0(3) 2_656 . ?
N10 Fe0B N6 91.5(3) 2_656 . ?
N10 Fe0B N12 146.7(3) 2_656 2_656 ?
N4 Fe0B N5 77.3(4) . . ?
N4 Fe0B N10 101.2(3) . 2_656 ?
N4 Fe0B N6 147.0(4) . . ?
N4 Fe0B N12 90.1(3) . 2_656 ?
N12 Fe0B N6 95.9(3) 2_656 . ?
N4 N3 Fe0A 136.4(7) . . ?
N4 N3 C11 108.7(9) . . ?
C11 N3 Fe0A 111.9(7) . . ?
C29 N7 Fe0A 115.2(7) . . ?
C25 N7 Fe0A 128.0(8) . . ?
C25 N7 C29 116.7(9) . . ?
C39 N11 Fe0B 116.0(8) . 2_656 ?
C39 N11 C43 122.0(11) . . ?
C43 N11 Fe0B 119.3(8) . 2_656 ?
N10 N9 Fe0A 134.5(7) . . ?
N10 N9 C35 108.4(8) . . ?
C35 N9 Fe0A 111.9(7) . . ?
C15 N5 Fe0B 115.4(7) . . ?
C15 N5 C19 121.3(10) . . ?
C19 N5 Fe0B 122.3(8) . . ?
C10 N2 Fe0A 119.1(7) . . ?
C6 N2 Fe0A 120.0(8) . . ?
C6 N2 C10 120.1(9) . . ?
C1 N1 Fe0A 128.3(8) . . ?
C1 N1 C5 117.7(10) . . ?
C5 N1 Fe0A 113.6(8) . . ?
C34 N8 Fe0A 119.0(7) . . ?
C30 N8 Fe0A 119.1(7) . . ?
C30 N8 C34 121.1(9) . . ?
N9 N10 Fe0B 138.3(7) . 2_656 ?
N9 N10 C38 106.9(8) . . ?
C38 N10 Fe0B 113.9(7) . 2_656 ?
N3 N4 Fe0B 138.2(7) . . ?
N3 N4 C14 108.0(9) . . ?
C14 N4 Fe0B 113.0(8) . . ?
C24 N6 Fe0B 127.8(8) . . ?
C24 N6 C20 117.8(11) . . ?
C20 N6 Fe0B 114.4(8) . . ?
N3 C11 C12 110.0(10) . . ?
N3 C11 C10 115.0(10) . . ?
C12 C11 C10 135.0(11) . . ?
C44 N12 Fe0B 115.6(9) . 2_656 ?
C48 N12 Fe0B 127.0(8) . 2_656 ?
C48 N12 C44 117.2(11) . . ?
N9 C35 C34 115.6(10) . . ?
N9 C35 C36 110.2(10) . . ?
C36 C35 C34 133.9(11) . . ?
N5 C15 C14 114.1(10) . . ?
N5 C15 C16 119.7(11) . . ?
C16 C15 C14 126.2(12) . . ?
N4 C14 C15 118.7(11) . . ?
N4 C14 C12 110.6(10) . . ?
C12 C14 C15 130.7(11) . . ?
N8 C34 C35 110.3(9) . . ?
N8 C34 C33 118.4(11) . . ?
C33 C34 C35 131.3(11) . . ?
N7 C29 C30 112.9(9) . . ?
N7 C29 C28 120.9(12) . . ?
C28 C29 C30 126.2(11) . . ?
C11 C12 C13 127.4(11) . . ?
C14 C12 C11 102.6(9) . . ?
C14 C12 C13 129.9(11) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(12) . . ?
C2 C1 H1 118.2 . . ?
N2 C10 C11 110.7(9) . . ?
N2 C10 C9 119.9(11) . . ?
C9 C10 C11 129.2(11) . . ?
N1 C5 C6 115.0(10) . . ?
N1 C5 C4 120.7(12) . . ?
C4 C5 C6 124.3(12) . . ?
N10 C38 C39 117.1(11) . . ?
N10 C38 C36 110.8(10) . . ?
C36 C38 C39 132.2(11) . . ?
N11 C39 C38 114.1(11) . . ?
N11 C39 C40 119.1(12) . . ?
C40 C39 C38 126.8(13) . . ?
N5 C19 C18 120.2(12) . . ?
N5 C19 C20 114.7(11) . . ?
C18 C19 C20 125.1(12) . . ?
C35 C36 C37 128.2(11) . . ?
C38 C36 C35 103.6(10) . . ?
C38 C36 C37 128.0(11) . . ?
N2 C6 C5 110.5(9) . . ?
N2 C6 C7 122.2(12) . . ?
C7 C6 C5 127.1(12) . . ?
N8 C30 C29 112.4(9) . . ?
N8 C30 C31 120.9(11) . . ?
C31 C30 C29 126.5(11) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.9(12) . . ?
C8 C9 H9 121.1 . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.9(13) . . ?
C8 C7 H7 121.1 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.8(12) . . ?
C32 C33 H33 120.1 . . ?
N11 C43 C44 114.6(11) . . ?
N11 C43 C42 119.2(12) . . ?
C42 C43 C44 126.1(12) . . ?
N7 C25 H25 118.0 . . ?
N7 C25 C26 124.0(12) . . ?
C26 C25 H25 118.0 . . ?
C29 C28 H28 119.3 . . ?
C27 C28 C29 121.3(13) . . ?
C27 C28 H28 119.3 . . ?
N12 C44 C43 114.0(11) . . ?
N12 C44 C45 122.0(13) . . ?
C45 C44 C43 123.8(12) . . ?
C33 C32 H32 119.0 . . ?
C33 C32 C31 122.1(12) . . ?
C31 C32 H32 119.0 . . ?
C30 C31 H31 121.2 . . ?
C32 C31 C30 117.7(12) . . ?
C32 C31 H31 121.2 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.4(12) . . ?
C17 C18 H18 120.3 . . ?
C15 C16 H16 121.2 . . ?
C17 C16 C15 117.6(13) . . ?
C17 C16 H16 121.2 . . ?
N12 C48 H48 118.5 . . ?
N12 C48 C47 122.9(13) . . ?
C47 C48 H48 118.5 . . ?
N6 C24 H24 117.9 . . ?
N6 C24 C23 124.1(13) . . ?
C23 C24 H24 117.9 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(13) . . ?
C3 C4 H4 120.0 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.7(13) . . ?
C3 C2 H2 121.1 . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 122.0(12) . . ?
C7 C8 H8 119.0 . . ?
N6 C20 C19 115.9(11) . . ?
N6 C20 C21 120.5(13) . . ?
C21 C20 C19 123.5(12) . . ?
C4 C3 C2 120.0(13) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.8(13) . . ?
C27 C26 H26 121.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 119.2(13) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C24 C23 H23 120.8 . . ?
C24 C23 C22 118.5(14) . . ?
C22 C23 H23 120.8 . . ?
C48 C47 H47 120.6 . . ?
C46 C47 C48 118.8(14) . . ?
C46 C47 H47 120.6 . . ?
C43 C42 H42 120.3 . . ?
C41 C42 C43 119.4(13) . . ?
C41 C42 H42 120.3 . . ?
C23 C22 H22 120.5 . . ?
C21 C22 C23 118.9(12) . . ?
C21 C22 H22 120.5 . . ?
C18 C17 C16 121.7(12) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(14) . . ?
C41 C40 H40 120.3 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(13) . . ?
C22 C21 H21 120.0 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(14) . . ?
C46 C45 H45 119.7 . . ?
C47 C46 H46 120.9 . . ?
C45 C46 C47 118.2(14) . . ?
C45 C46 H46 120.9 . . ?
C42 C41 H41 119.5 . . ?
C40 C41 C42 121.0(13) . . ?
C40 C41 H41 119.5 . . ?
F1 B1 F4 109.3(15) . . ?
F1 B1 F3 110.6(15) . . ?
F2 B1 F1 112.3(14) . . ?
F2 B1 F4 106.2(15) . . ?
F2 B1 F3 112.9(16) . . ?
F3 B1 F4 105.2(13) . . ?
N13 C49 C50 174(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 107(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 113(2) . . ?
F8 B2 F7 107(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 108(2) . . ?
F12 B3 F10 107.8(16) . . ?
F12 B3 F11 102.8(17) . . ?
F9 B3 F12 112.1(16) . . ?
F9 B3 F10 112.8(18) . . ?
F9 B3 F11 112.2(17) . . ?
F11 B3 F10 108.5(15) . . ?

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
Fe0A N3 N4 Fe0B 35.5(16) . . . . ?
Fe0A N3 N4 C14 -155.7(8) . . . . ?
Fe0A N3 C11 C12 160.3(7) . . . . ?
Fe0A N3 C11 C10 -17.1(11) . . . . ?
Fe0A N7 C29 C30 -5.5(12) . . . . ?
Fe0A N7 C29 C28 175.1(9) . . . . ?
Fe0A N7 C25 C26 -175.7(9) . . . . ?
Fe0A N9 N10 Fe0B 40.6(14) . . . 2_656 ?
Fe0A N9 N10 C38 -151.1(8) . . . . ?
Fe0A N9 C35 C34 -18.6(11) . . . . ?
Fe0A N9 C35 C36 156.8(7) . . . . ?
Fe0A N2 C10 C11 5.0(12) . . . . ?
Fe0A N2 C10 C9 -170.6(8) . . . . ?
Fe0A N2 C6 C5 -4.0(12) . . . . ?
Fe0A N2 C6 C7 171.3(8) . . . . ?
Fe0A N1 C1 C2 -168.4(9) . . . . ?
Fe0A N1 C5 C6 -7.3(12) . . . . ?
Fe0A N1 C5 C4 170.8(9) . . . . ?
Fe0A N8 C34 C35 3.0(11) . . . . ?
Fe0A N8 C34 C33 -174.0(8) . . . . ?
Fe0A N8 C30 C29 -1.6(12) . . . . ?
Fe0A N8 C30 C31 173.7(8) . . . . ?
Fe0B N11 C39 C38 -17.9(13) 2_656 . . . ?
Fe0B N11 C39 C40 160.5(9) 2_656 . . . ?
Fe0B N11 C43 C44 23.6(14) 2_656 . . . ?
Fe0B N11 C43 C42 -160.1(10) 2_656 . . . ?
Fe0B N5 C15 C14 -13.7(12) . . . . ?
Fe0B N5 C15 C16 165.4(8) . . . . ?
Fe0B N5 C19 C18 -165.7(9) . . . . ?
Fe0B N5 C19 C20 14.4(13) . . . . ?
Fe0B N10 C38 C39 -6.6(12) 2_656 . . . ?
Fe0B N10 C38 C36 172.6(7) 2_656 . . . ?
Fe0B N4 C14 C15 -6.0(12) . . . . ?
Fe0B N4 C14 C12 171.7(7) . . . . ?
Fe0B N6 C24 C23 179.0(10) . . . . ?
Fe0B N6 C20 C19 -3.8(13) . . . . ?
Fe0B N6 C20 C21 179.9(9) . . . . ?
Fe0B N12 C44 C43 -3.0(13) 2_656 . . . ?
Fe0B N12 C44 C45 -178.4(10) 2_656 . . . ?
Fe0B N12 C48 C47 176.4(8) 2_656 . . . ?
N3 Fe0A N2 C10 -11.3(8) . . . . ?
N3 Fe0A N2 C6 178.9(8) . . . . ?
N3 N4 C14 C15 -178.0(9) . . . . ?
N3 N4 C14 C12 -0.2(12) . . . . ?
N3 C11 C12 C14 3.2(11) . . . . ?
N3 C11 C12 C13 -173.7(11) . . . . ?
N3 C11 C10 N2 8.6(13) . . . . ?
N3 C11 C10 C9 -176.3(11) . . . . ?
N7 Fe0A N2 C10 74.3(8) . . . . ?
N7 Fe0A N2 C6 -95.5(8) . . . . ?
N7 C29 C30 N8 4.6(13) . . . . ?
N7 C29 C30 C31 -170.4(11) . . . . ?
N7 C29 C28 C27 2.4(18) . . . . ?
N7 C25 C26 C27 -0.4(19) . . . . ?
N11 C39 C40 C41 0(2) . . . . ?
N11 C43 C44 N12 -12.4(15) . . . . ?
N11 C43 C44 C45 162.9(12) . . . . ?
N11 C43 C42 C41 0(2) . . . . ?
N9 Fe0A N2 C10 -108.5(8) . . . . ?
N9 Fe0A N2 C6 81.7(8) . . . . ?
N9 N10 C38 C39 -178.1(9) . . . . ?
N9 N10 C38 C36 1.0(12) . . . . ?
N9 C35 C34 N8 10.7(13) . . . . ?
N9 C35 C34 C33 -172.8(11) . . . . ?
N9 C35 C36 C38 2.1(12) . . . . ?
N9 C35 C36 C37 -173.0(11) . . . . ?
N5 C15 C14 N4 13.3(15) . . . . ?
N5 C15 C14 C12 -163.9(11) . . . . ?
N5 C15 C16 C17 1.7(17) . . . . ?
N5 C19 C18 C17 0.4(18) . . . . ?
N5 C19 C20 N6 -5.9(15) . . . . ?
N5 C19 C20 C21 170.3(11) . . . . ?
N2 C10 C9 C8 0.5(16) . . . . ?
N2 C6 C7 C8 -2.0(17) . . . . ?
N1 Fe0A N2 C10 170.0(8) . . . . ?
N1 Fe0A N2 C6 0.2(8) . . . . ?
N1 C1 C2 C3 -3.6(19) . . . . ?
N1 C5 C6 N2 7.3(13) . . . . ?
N1 C5 C6 C7 -167.7(11) . . . . ?
N1 C5 C4 C3 1.0(18) . . . . ?
N8 C34 C33 C32 2.0(17) . . . . ?
N8 C30 C31 C32 -1.4(17) . . . . ?
N10 N9 C35 C34 -177.1(8) . . . . ?
N10 N9 C35 C36 -1.6(11) . . . . ?
N10 C38 C39 N11 16.2(15) . . . . ?
N10 C38 C39 C40 -162.1(12) . . . . ?
N10 C38 C36 C35 -1.9(12) . . . . ?
N10 C38 C36 C37 173.2(11) . . . . ?
N4 N3 C11 C12 -3.6(12) . . . . ?
N4 N3 C11 C10 179.0(8) . . . . ?
N4 C14 C12 C11 -1.8(12) . . . . ?
N4 C14 C12 C13 175.0(11) . . . . ?
N6 C24 C23 C22 2(2) . . . . ?
N6 C20 C21 C22 -0.3(19) . . . . ?
C11 N3 N4 Fe0B -166.5(8) . . . . ?
C11 N3 N4 C14 2.3(11) . . . . ?
C11 C10 C9 C8 -174.2(11) . . . . ?
N12 C44 C45 C46 1(2) . . . . ?
N12 C48 C47 C46 1.1(19) . . . . ?
C35 N9 N10 Fe0B -168.0(7) . . . 2_656 ?
C35 N9 N10 C38 0.3(11) . . . . ?
C35 C34 C33 C32 -174.2(11) . . . . ?
C15 N5 C19 C18 2.4(16) . . . . ?
C15 N5 C19 C20 -177.5(10) . . . . ?
C15 C14 C12 C11 175.5(11) . . . . ?
C15 C14 C12 C13 -8(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C14 C15 C16 C17 -179.3(11) . . . . ?
C34 N8 C30 C29 -171.1(9) . . . . ?
C34 N8 C30 C31 4.2(15) . . . . ?
C34 C35 C36 C38 176.4(11) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C34 C33 C32 C31 0.7(19) . . . . ?
C29 N7 C25 C26 1.5(17) . . . . ?
C29 C30 C31 C32 173.2(11) . . . . ?
C29 C28 C27 C26 -1(2) . . . . ?
C12 C11 C10 N2 -168.0(11) . . . . ?
C12 C11 C10 C9 7(2) . . . . ?
C1 N1 C5 C6 178.9(10) . . . . ?
C1 N1 C5 C4 -3.0(16) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C10 N2 C6 C5 -173.7(9) . . . . ?
C10 N2 C6 C7 1.6(16) . . . . ?
C10 C11 C12 C14 179.9(12) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C10 C9 C8 C7 -1.0(18) . . . . ?
C5 N1 C1 C2 4.3(17) . . . . ?
C5 C6 C7 C8 172.5(11) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C38 C39 C40 C41 178.5(13) . . . . ?
C39 N11 C43 C44 -175.8(10) . . . . ?
C39 N11 C43 C42 0.5(18) . . . . ?
C39 C38 C36 C35 177.1(12) . . . . ?
C39 C38 C36 C37 -8(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C19 N5 C15 C14 177.4(9) . . . . ?
C19 N5 C15 C16 -3.5(16) . . . . ?
C19 C18 C17 C16 -2(2) . . . . ?
C19 C20 C21 C22 -176.3(12) . . . . ?
C36 C35 C34 N8 -163.4(11) . . . . ?
C36 C35 C34 C33 13(2) . . . . ?
C36 C38 C39 N11 -162.7(11) . . . . ?
C36 C38 C39 C40 19(2) . . . . ?
C6 N2 C10 C11 174.8(9) . . . . ?
C6 N2 C10 C9 -0.8(15) . . . . ?
C6 C5 C4 C3 179.0(12) . . . . ?
C6 C7 C8 C9 1.7(19) . . . . ?
C30 N8 C34 C35 172.6(9) . . . . ?
C30 N8 C34 C33 -4.4(15) . . . . ?
C30 C29 C28 C27 -176.8(12) . . . . ?
C33 C32 C31 C30 -1.0(19) . . . . ?
C43 N11 C39 C38 -179.1(10) . . . . ?
C43 N11 C39 C40 -0.6(18) . . . . ?
C43 C44 C45 C46 -173.5(13) . . . . ?
C43 C42 C41 C40 -1(2) . . . . ?
C25 N7 C29 C30 176.9(9) . . . . ?
C25 N7 C29 C28 -2.4(16) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C28 C29 C30 N8 -176.1(11) . . . . ?
C28 C29 C30 C31 8.9(19) . . . . ?
C44 N12 C48 C47 1.8(18) . . . . ?
C44 C43 C42 C41 176.0(14) . . . . ?
C44 C45 C46 C47 2(2) . . . . ?
C18 C19 C20 N6 174.2(11) . . . . ?
C18 C19 C20 C21 -9.7(19) . . . . ?
C16 C15 C14 N4 -165.7(11) . . . . ?
C16 C15 C14 C12 17.1(19) . . . . ?
C48 N12 C44 C43 172.3(10) . . . . ?
C48 N12 C44 C45 -3.1(18) . . . . ?
C48 C47 C46 C45 -3(2) . . . . ?
C24 N6 C20 C19 176.0(11) . . . . ?
C24 N6 C20 C21 -0.3(17) . . . . ?
C24 C23 C22 C21 -3(2) . . . . ?
C4 C5 C6 N2 -170.8(10) . . . . ?
C4 C5 C6 C7 14.2(19) . . . . ?
C20 N6 C24 C23 -0.8(19) . . . . ?
C20 C19 C18 C17 -179.6(12) . . . . ?
C23 C22 C21 C20 2(2) . . . . ?
C42 C43 C44 N12 171.6(12) . . . . ?
C42 C43 C44 C45 -13(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_600ps
_database_code_depnum_ccdc_archive 'CCDC 2195546'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_600ps           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_600ps           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.836 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_600ps           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.28 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_600ps           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01764 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_600ps           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.520        892 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form

_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.836
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4554
_diffrn_reflns_point_group_measured_fraction_full 0.836
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.451
_diffrn_reflns_theta_max         25.451
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4227
_reflns_number_total             4554
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0997
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1009P)²+66.3519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2328
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46884(5) 0.42488(10) 0.83372(6) 0.0539(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37795(5) 0.43091(11) 0.64321(6) 0.0590(5) Uani 1 1 d . . . . .
N3 N 0.4502(3) 0.3270(5) 0.7683(3) 0.0528(19) Uani 1 1 d . U . . .
N7 N 0.4103(3) 0.3663(6) 0.8356(3) 0.0539(19) Uani 1 1 d . U . . .
N11 N 0.6504(3) 0.5811(7) 0.8581(4) 0.063(2) Uani 1 1 d . U . . .
N9 N 0.5117(3) 0.5254(6) 0.8214(3) 0.0526(19) Uani 1 1 d . U . . .
N5 N 0.3595(3) 0.2827(7) 0.6014(4) 0.061(2) Uani 1 1 d . U . . .
N2 N 0.5118(3) 0.3111(6) 0.8742(4) 0.056(2) Uani 1 1 d . U . . .
N1 N 0.5041(3) 0.4842(6) 0.9131(3) 0.060(2) Uani 1 1 d . U . . .
N8 N 0.4224(3) 0.5369(6) 0.7997(3) 0.055(2) Uani 1 1 d . U . . .
N10 N 0.5616(3) 0.5326(6) 0.8404(3) 0.055(2) Uani 1 1 d . U . . .
N4 N 0.4154(3) 0.3242(6) 0.7121(4) 0.058(2) Uani 1 1 d . U . . .
N6 N 0.3380(3) 0.4579(7) 0.5438(4) 0.071(2) Uani 1 1 d . U . . .
C11 C 0.4670(4) 0.2279(8) 0.7873(4) 0.058(2) Uani 1 1 d . U . . .
N12 N 0.6949(3) 0.4112(7) 0.8552(4) 0.063(2) Uani 1 1 d . U . . .
F1 F 0.3513(3) -0.0021(8) 0.7881(4) 0.133(3) Uani 1 1 d . . . . .
C35 C 0.4919(4) 0.6237(7) 0.8100(4) 0.055(2) Uani 1 1 d . U . . .
F2 F 0.3186(3) 0.0786(8) 0.7039(4) 0.136(3) Uani 1 1 d . . . . .
F4 F 0.2739(3) 0.0683(7) 0.7452(4) 0.130(3) Uani 1 1 d . . . . .
C15 C 0.3731(4) 0.1986(8) 0.6359(5) 0.065(3) Uani 1 1 d . U . . .
C14 C 0.4083(4) 0.2213(7) 0.6961(5) 0.059(3) Uani 1 1 d . U . . .
C34 C 0.4394(4) 0.6306(7) 0.7919(4) 0.058(2) Uani 1 1 d . U . . .
C29 C 0.3675(4) 0.4265(8) 0.8101(4) 0.060(3) Uani 1 1 d . U . . .
C12 C 0.4391(4) 0.1569(7) 0.7423(5) 0.062(3) Uani 1 1 d . U . . .
C1 C 0.4984(4) 0.5790(8) 0.9293(5) 0.070(3) Uani 1 1 d . U . . .
H1 H 0.471572 0.620224 0.902876 0.085 Uiso 1 1 calc R . . . .
C10 C 0.5047(4) 0.2192(8) 0.8471(5) 0.063(3) Uani 1 1 d . U . . .
C5 C 0.5414(4) 0.4220(9) 0.9529(5) 0.067(3) Uani 1 1 d . U . . .
F3 F 0.2873(3) -0.0752(6) 0.7099(4) 0.136(3) Uani 1 1 d . . . . .
C38 C 0.5720(4) 0.6370(8) 0.8416(4) 0.062(3) Uani 1 1 d . U . . .
C39 C 0.6234(4) 0.6636(8) 0.8590(5) 0.073(3) Uani 1 1 d . U . . .
C19 C 0.3283(4) 0.2733(9) 0.5437(5) 0.069(3) Uani 1 1 d . U . . .
C36 C 0.5298(4) 0.6968(7) 0.8241(4) 0.060(3) Uani 1 1 d . U . . .
C6 C 0.5428(4) 0.3192(8) 0.9318(4) 0.060(3) Uani 1 1 d . U . . .
C30 C 0.3757(4) 0.5275(8) 0.7915(4) 0.063(3) Uani 1 1 d . U . . .
C9 C 0.5316(4) 0.1300(9) 0.8792(5) 0.073(3) Uani 1 1 d . U . . .
H9 H 0.527568 0.066196 0.861057 0.088 Uiso 1 1 calc R . . . .
C7 C 0.5703(4) 0.2333(10) 0.9645(5) 0.077(3) Uani 1 1 d . U . . .
H7 H 0.592712 0.239843 1.003800 0.093 Uiso 1 1 calc R . . . .
C33 C 0.4063(4) 0.7157(8) 0.7720(5) 0.074(3) Uani 1 1 d . U . . .
H33 H 0.416605 0.779639 0.765452 0.089 Uiso 1 1 calc R . . . .
C43 C 0.6991(4) 0.5937(8) 0.8732(5) 0.071(3) Uani 1 1 d . U . . .
C25 C 0.4068(4) 0.2728(9) 0.8560(5) 0.068(3) Uani 1 1 d . U . . .
H25 H 0.435367 0.230613 0.873811 0.082 Uiso 1 1 calc R . . . .
C28 C 0.3232(4) 0.3922(9) 0.8050(5) 0.074(3) Uani 1 1 d . U . . .
H28 H 0.294562 0.434378 0.787236 0.089 Uiso 1 1 calc R . . . .
C44 C 0.7233(4) 0.4978(9) 0.8665(4) 0.069(3) Uani 1 1 d . U . . .
C32 C 0.3583(4) 0.7036(8) 0.7621(5) 0.072(3) Uani 1 1 d . U . . .
H32 H 0.336462 0.760469 0.748778 0.086 Uiso 1 1 calc R . . . .
C31 C 0.3413(4) 0.6112(9) 0.7711(5) 0.073(3) Uani 1 1 d . U . . .
H31 H 0.308730 0.604130 0.764167 0.088 Uiso 1 1 calc R . . . .
C18 C 0.3080(4) 0.1765(10) 0.5188(5) 0.080(3) Uani 1 1 d . U . . .
H18 H 0.286902 0.169641 0.479246 0.096 Uiso 1 1 calc R . . . .
C16 C 0.3527(4) 0.0988(8) 0.6122(5) 0.076(3) Uani 1 1 d . U . . .
H16 H 0.361199 0.039961 0.635441 0.091 Uiso 1 1 calc R . . . .
C48 C 0.7106(4) 0.3246(9) 0.8420(5) 0.071(3) Uani 1 1 d . U . . .
H48 H 0.691590 0.263932 0.833961 0.085 Uiso 1 1 calc R . . . .
C24 C 0.3332(5) 0.5485(9) 0.5157(5) 0.079(3) Uani 1 1 d . U . . .
H24 H 0.346463 0.608912 0.537277 0.095 Uiso 1 1 calc R . . . .
C4 C 0.5736(4) 0.4575(10) 1.0091(5) 0.076(3) Uani 1 1 d . U . . .
H4 H 0.598317 0.413896 1.036617 0.091 Uiso 1 1 calc R . . . .
C2 C 0.5308(4) 0.6185(10) 0.9837(5) 0.078(3) Uani 1 1 d . U . . .
H2 H 0.526924 0.686239 0.993092 0.094 Uiso 1 1 calc R . . . .
C8 C 0.5638(4) 0.1396(9) 0.9380(5) 0.078(3) Uani 1 1 d . U . . .
H8 H 0.581276 0.081378 0.959582 0.094 Uiso 1 1 calc R . . . .
C20 C 0.3183(4) 0.3699(9) 0.5109(5) 0.071(3) Uani 1 1 d . U . . .
C3 C 0.5682(5) 0.5567(10) 1.0230(5) 0.083(3) Uani 1 1 d . U . . .
H3 H 0.590348 0.582024 1.059758 0.100 Uiso 1 1 calc R . . . .
C26 C 0.3620(4) 0.2358(9) 0.8516(5) 0.078(3) Uani 1 1 d . U . . .
H26 H 0.360862 0.170816 0.866038 0.094 Uiso 1 1 calc R . . . .
C13 C 0.4415(5) 0.0403(8) 0.7451(6) 0.088(4) Uani 1 1 d . U . . .
H13A H 0.471299 0.018885 0.780179 0.132 Uiso 1 1 calc GR . . . .
H13B H 0.442784 0.013615 0.712985 0.132 Uiso 1 1 calc GR . . . .
H13C H 0.412100 0.013615 0.744061 0.132 Uiso 1 1 calc GR . . . .
C37 C 0.5261(4) 0.8145(8) 0.8247(6) 0.086(4) Uani 1 1 d . U . . .
H37A H 0.491592 0.835463 0.799959 0.128 Uiso 1 1 calc GR . . . .
H37B H 0.546583 0.844876 0.811458 0.128 Uiso 1 1 calc GR . . . .
H37C H 0.537951 0.837727 0.863152 0.128 Uiso 1 1 calc GR . . . .
C27 C 0.3209(5) 0.2976(10) 0.8257(5) 0.081(3) Uani 1 1 d . U . . .
H27 H 0.290757 0.275338 0.822067 0.097 Uiso 1 1 calc R . . . .
C23 C 0.3099(5) 0.5559(11) 0.4575(5) 0.087(4) Uani 1 1 d . U . . .
H23 H 0.307978 0.619736 0.440267 0.104 Uiso 1 1 calc R . . . .
C47 C 0.7549(4) 0.3223(10) 0.8398(5) 0.079(3) Uani 1 1 d . U . . .
H47 H 0.764451 0.261974 0.829009 0.095 Uiso 1 1 calc R . . . .
C42 C 0.7234(5) 0.6902(10) 0.8923(6) 0.090(4) Uani 1 1 d . U . . .
H42 H 0.757178 0.697926 0.903690 0.108 Uiso 1 1 calc R . . . .
C22 C 0.2893(5) 0.4687(11) 0.4247(5) 0.091(4) Uani 1 1 d . U . . .
H22 H 0.272480 0.472474 0.384857 0.109 Uiso 1 1 calc R . . . .
C17 C 0.3201(4) 0.0925(10) 0.5542(6) 0.084(3) Uani 1 1 d . U . . .
H17 H 0.305678 0.028263 0.538196 0.101 Uiso 1 1 calc R . . . .
C40 C 0.6471(5) 0.7620(8) 0.8778(5) 0.083(3) Uani 1 1 d . U . . .
H40 H 0.628941 0.818643 0.879097 0.099 Uiso 1 1 calc R . . . .
C21 C 0.2939(4) 0.3756(11) 0.4516(5) 0.084(3) Uani 1 1 d . U . . .
H21 H 0.280468 0.315447 0.429797 0.101 Uiso 1 1 calc R . . . .
C45 C 0.7674(4) 0.4994(11) 0.8659(6) 0.090(4) Uani 1 1 d . U . . .
H45 H 0.785745 0.560918 0.873542 0.108 Uiso 1 1 calc R . . . .
C46 C 0.7838(5) 0.4108(11) 0.8540(6) 0.095(4) Uani 1 1 d . U . . .
H46 H 0.814455 0.409768 0.855484 0.114 Uiso 1 1 calc R . . . .
C41 C 0.6959(5) 0.7734(10) 0.8938(6) 0.099(4) Uani 1 1 d . U . . .
H41 H 0.711351 0.838209 0.906101 0.118 Uiso 1 1 calc R . . . .
B1 B 0.3093(5) 0.0163(12) 0.7363(7) 0.084(4) Uani 1 1 d . . . . .
C49 C 0.4289(8) -0.1436(19) 0.9061(8) 0.134(5) Uani 1 1 d . U . . .
N13 N 0.4083(6) -0.2249(14) 0.9023(6) 0.143(5) Uani 1 1 d . U . . .
C50 C 0.4500(7) -0.0452(15) 0.9121(8) 0.143(5) Uani 1 1 d . U . . .
H50A H 0.427859 -0.003380 0.879249 0.214 Uiso 1 1 calc GR . . . .
H50B H 0.482145 -0.051792 0.915047 0.214 Uiso 1 1 calc GR . . . .
H50C H 0.454547 -0.012569 0.946175 0.214 Uiso 1 1 calc GR . . . .
F6 F 0.9145(15) 0.612(3) 0.9841(15) 0.170(12) Uani 0.33(2) 1 d D U P A 1
F7 F 0.8456(15) 0.700(3) 0.9460(15) 0.170(13) Uani 0.33(2) 1 d D U P A 1
F8 F 0.8565(14) 0.582(3) 1.0076(16) 0.173(13) Uani 0.33(2) 1 d D U P A 1
F5 F 0.9024(14) 0.725(3) 1.0360(13) 0.174(13) Uani 0.33(2) 1 d D U P A 1
B2 B 0.8806(11) 0.653(2) 0.9946(12) 0.171(12) Uani 0.33(2) 1 d D U P A 1
B3 B 0.8863(7) 0.6301(12) 0.9992(7) 0.117(7) Uani 0.67(2) 1 d D U P A 2
F12 F 0.9355(6) 0.6503(14) 1.0221(10) 0.188(9) Uani 0.67(2) 1 d D U P A 2
F9 F 0.8585(7) 0.7149(13) 0.9759(8) 0.168(8) Uani 0.67(2) 1 d D U P A 2
F10 F 0.8749(6) 0.5504(11) 0.9626(6) 0.152(7) Uani 0.67(2) 1 d D U P A 2
F11 F 0.8846(8) 0.5952(12) 1.0443(7) 0.148(6) Uani 0.67(2) 1 d D U P A 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
Fe0A N3 2.004(8) . ?
Fe0A N7 1.989(8) . ?
Fe0A N9 2.001(8) . ?
Fe0A N2 1.894(8) . ?
Fe0A N1 2.000(8) . ?
Fe0A N8 1.898(7) . ?
Fe0B N11 2.109(8) 2_656 ?
Fe0B N5 2.136(8) . ?
Fe0B N10 2.130(8) 2_656 ?
Fe0B N4 2.117(8) . ?
Fe0B N6 2.346(9) . ?
Fe0B N12 2.292(8) 2_656 ?
N3 N4 1.339(11) . ?
N3 C11 1.368(12) . ?
N7 C29 1.369(12) . ?
N7 C25 1.348(13) . ?
N11 C39 1.356(13) . ?
N11 C43 1.349(13) . ?
N9 N10 1.352(10) . ?
N9 C35 1.365(12) . ?
N5 C15 1.346(13) . ?
N5 C19 1.356(13) . ?
N2 C10 1.348(12) . ?
N2 C6 1.352(12) . ?
N1 C1 1.335(13) . ?
N1 C5 1.358(13) . ?
N8 C34 1.372(12) . ?
N8 C30 1.348(13) . ?
N10 C38 1.373(12) . ?
N4 C14 1.371(12) . ?
N6 C24 1.356(14) . ?
N6 C20 1.372(14) . ?
C11 C12 1.407(14) . ?
C11 C10 1.432(14) . ?
N12 C44 1.351(13) . ?
N12 C48 1.334(13) . ?
F1 B1 1.353(16) . ?
C35 C34 1.435(13) . ?
C35 C36 1.389(13) . ?
F2 B1 1.330(16) . ?
F4 B1 1.408(17) . ?
C15 C14 1.451(14) . ?
C15 C16 1.426(14) . ?
C14 C12 1.389(14) . ?
C34 C33 1.399(14) . ?
C29 C30 1.460(14) . ?
C29 C28 1.380(14) . ?
C12 C13 1.496(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(15) . ?
C10 C9 1.416(14) . ?
C5 C6 1.448(15) . ?
C5 C4 1.401(15) . ?
F3 B1 1.360(16) . ?
C38 C39 1.445(15) . ?
C38 C36 1.372(14) . ?
C39 C40 1.414(15) . ?
C19 C18 1.396(15) . ?
C19 C20 1.464(16) . ?
C36 C37 1.514(14) . ?
C6 C7 1.394(14) . ?
C30 C31 1.407(15) . ?
C9 H9 0.9300 . ?
C9 C8 1.385(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(16) . ?
C33 H33 0.9300 . ?
C33 C32 1.375(15) . ?
C43 C44 1.500(16) . ?
C43 C42 1.401(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.412(15) . ?
C28 H28 0.9300 . ?
C28 C27 1.355(16) . ?
C44 C45 1.373(15) . ?
C32 H32 0.9300 . ?
C32 C31 1.369(16) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.362(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(16) . ?
C48 H48 0.9300 . ?
C48 C47 1.404(15) . ?
C24 H24 0.9300 . ?
C24 C23 1.362(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.362(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.351(16) . ?
C8 H8 0.9300 . ?
C20 C21 1.386(15) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.346(15) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.364(17) . ?
C47 H47 0.9300 . ?
C47 C46 1.369(17) . ?
C42 H42 0.9300 . ?
C42 C41 1.377(17) . ?
C22 H22 0.9300 . ?
C22 C21 1.369(17) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.347(16) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.351(18) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.20(2) . ?
C49 C50 1.39(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.33(2) . ?
F7 B2 1.34(2) . ?
F8 B2 1.33(2) . ?
F5 B2 1.33(2) . ?
B3 F12 1.336(15) . ?
B3 F9 1.326(15) . ?
B3 F10 1.342(15) . ?
B3 F11 1.335(15) . ?

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 Fe0A N3 86.7(3) . . ?
N7 Fe0A N9 160.4(3) . . ?
N7 Fe0A N1 96.1(3) . . ?
N9 Fe0A N3 99.4(3) . . ?
N2 Fe0A N3 80.0(3) . . ?
N2 Fe0A N7 93.8(3) . . ?
N2 Fe0A N9 105.6(3) . . ?
N2 Fe0A N1 80.8(3) . . ?
N2 Fe0A N8 172.4(3) . . ?
N1 Fe0A N3 160.7(3) . . ?
N1 Fe0A N9 84.3(3) . . ?
N8 Fe0A N3 104.1(3) . . ?
N8 Fe0A N7 80.2(3) . . ?
N8 Fe0A N9 80.3(3) . . ?
N8 Fe0A N1 95.1(3) . . ?
N11 Fe0B N5 144.1(3) 2_656 . ?
N11 Fe0B N10 76.0(3) 2_656 2_656 ?
N11 Fe0B N4 129.6(3) 2_656 . ?
N11 Fe0B N6 83.1(3) 2_656 . ?
N11 Fe0B N12 72.3(3) 2_656 2_656 ?
N5 Fe0B N6 71.4(3) . . ?
N5 Fe0B N12 85.3(3) . 2_656 ?
N10 Fe0B N5 128.2(3) 2_656 . ?
N10 Fe0B N6 91.7(3) 2_656 . ?
N10 Fe0B N12 146.1(3) 2_656 2_656 ?
N4 Fe0B N5 76.7(3) . . ?
N4 Fe0B N10 101.1(3) . 2_656 ?
N4 Fe0B N6 146.8(3) . . ?
N4 Fe0B N12 90.2(3) . 2_656 ?
N12 Fe0B N6 96.0(3) 2_656 . ?
N4 N3 Fe0A 136.3(6) . . ?
N4 N3 C11 109.2(8) . . ?
C11 N3 Fe0A 111.6(6) . . ?
C29 N7 Fe0A 115.3(6) . . ?
C25 N7 Fe0A 128.0(7) . . ?
C25 N7 C29 116.6(8) . . ?
C39 N11 Fe0B 117.2(7) . 2_656 ?
C43 N11 Fe0B 120.2(7) . 2_656 ?
C43 N11 C39 120.2(9) . . ?
N10 N9 Fe0A 134.8(6) . . ?
N10 N9 C35 108.2(7) . . ?
C35 N9 Fe0A 111.9(6) . . ?
C15 N5 Fe0B 116.0(7) . . ?
C15 N5 C19 121.0(9) . . ?
C19 N5 Fe0B 122.0(7) . . ?
C10 N2 Fe0A 119.3(7) . . ?
C10 N2 C6 121.2(9) . . ?
C6 N2 Fe0A 118.5(7) . . ?
C1 N1 Fe0A 127.7(7) . . ?
C1 N1 C5 118.4(9) . . ?
C5 N1 Fe0A 113.5(7) . . ?
C34 N8 Fe0A 118.9(6) . . ?
C30 N8 Fe0A 119.2(7) . . ?
C30 N8 C34 121.2(8) . . ?
N9 N10 Fe0B 138.0(6) . 2_656 ?
N9 N10 C38 106.5(7) . . ?
C38 N10 Fe0B 114.8(7) . 2_656 ?
N3 N4 Fe0B 137.9(6) . . ?
N3 N4 C14 106.9(8) . . ?
C14 N4 Fe0B 114.6(7) . . ?
C24 N6 Fe0B 128.1(8) . . ?
C24 N6 C20 116.9(10) . . ?
C20 N6 Fe0B 114.9(8) . . ?
N3 C11 C12 109.3(9) . . ?
N3 C11 C10 115.3(9) . . ?
C12 C11 C10 135.2(9) . . ?
C44 N12 Fe0B 115.9(7) . 2_656 ?
C48 N12 Fe0B 126.7(7) . 2_656 ?
C48 N12 C44 117.3(10) . . ?
N9 C35 C34 115.5(8) . . ?
N9 C35 C36 110.2(9) . . ?
C36 C35 C34 134.0(9) . . ?
N5 C15 C14 114.1(9) . . ?
N5 C15 C16 119.8(10) . . ?
C16 C15 C14 126.0(11) . . ?
N4 C14 C15 117.0(9) . . ?
N4 C14 C12 111.3(9) . . ?
C12 C14 C15 131.6(9) . . ?
N8 C34 C35 110.5(8) . . ?
N8 C34 C33 118.6(10) . . ?
C33 C34 C35 130.7(10) . . ?
N7 C29 C30 112.4(9) . . ?
N7 C29 C28 121.3(10) . . ?
C28 C29 C30 126.3(10) . . ?
C11 C12 C13 127.6(11) . . ?
C14 C12 C11 103.1(8) . . ?
C14 C12 C13 129.3(11) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(11) . . ?
C2 C1 H1 118.7 . . ?
N2 C10 C11 111.0(9) . . ?
N2 C10 C9 119.4(10) . . ?
C9 C10 C11 129.5(10) . . ?
N1 C5 C6 114.0(9) . . ?
N1 C5 C4 120.5(11) . . ?
C4 C5 C6 125.4(10) . . ?
N10 C38 C39 116.4(9) . . ?
C36 C38 N10 111.4(9) . . ?
C36 C38 C39 132.2(10) . . ?
N11 C39 C38 113.1(9) . . ?
N11 C39 C40 119.6(11) . . ?
C40 C39 C38 127.2(11) . . ?
N5 C19 C18 120.8(11) . . ?
N5 C19 C20 115.4(10) . . ?
C18 C19 C20 123.8(11) . . ?
C35 C36 C37 128.2(10) . . ?
C38 C36 C35 103.6(9) . . ?
C38 C36 C37 128.0(9) . . ?
N2 C6 C5 112.4(9) . . ?
N2 C6 C7 120.7(11) . . ?
C7 C6 C5 126.9(11) . . ?
N8 C30 C29 112.8(8) . . ?
N8 C30 C31 121.5(10) . . ?
C31 C30 C29 125.5(10) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.8(11) . . ?
C8 C9 H9 120.6 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(11) . . ?
C8 C7 H7 120.5 . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.2(11) . . ?
C32 C33 H33 120.4 . . ?
N11 C43 C44 114.6(9) . . ?
N11 C43 C42 121.2(11) . . ?
C42 C43 C44 124.2(11) . . ?
N7 C25 H25 118.4 . . ?
N7 C25 C26 123.3(10) . . ?
C26 C25 H25 118.4 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(11) . . ?
C27 C28 H28 119.7 . . ?
N12 C44 C43 113.1(10) . . ?
N12 C44 C45 123.0(11) . . ?
C45 C44 C43 123.6(11) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 C33 122.6(10) . . ?
C31 C32 H32 118.7 . . ?
C30 C31 H31 121.7 . . ?
C32 C31 C30 116.7(11) . . ?
C32 C31 H31 121.7 . . ?
C19 C18 H18 121.0 . . ?
C17 C18 C19 118.0(11) . . ?
C17 C18 H18 121.0 . . ?
C15 C16 H16 121.2 . . ?
C17 C16 C15 117.7(11) . . ?
C17 C16 H16 121.2 . . ?
N12 C48 H48 119.0 . . ?
N12 C48 C47 122.0(11) . . ?
C47 C48 H48 119.0 . . ?
N6 C24 H24 118.2 . . ?
N6 C24 C23 123.7(12) . . ?
C23 C24 H24 118.2 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(12) . . ?
C3 C4 H4 120.4 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(12) . . ?
C3 C2 H2 120.7 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.7(11) . . ?
C7 C8 H8 119.6 . . ?
N6 C20 C19 114.6(10) . . ?
N6 C20 C21 120.5(12) . . ?
C21 C20 C19 124.8(11) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.4(12) . . ?
C2 C3 H3 119.8 . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.8(11) . . ?
C27 C26 H26 121.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.4(11) . . ?
C26 C27 H27 119.8 . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.3(13) . . ?
C22 C23 H23 120.3 . . ?
C48 C47 H47 120.6 . . ?
C46 C47 C48 118.7(12) . . ?
C46 C47 H47 120.6 . . ?
C43 C42 H42 120.8 . . ?
C41 C42 C43 118.4(11) . . ?
C41 C42 H42 120.8 . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C21 118.7(12) . . ?
C21 C22 H22 120.7 . . ?
C18 C17 C16 122.6(11) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(12) . . ?
C41 C40 H40 120.1 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(12) . . ?
C22 C21 H21 119.6 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.3(12) . . ?
C46 C45 H45 120.3 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.5(13) . . ?
C45 C46 H46 120.2 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.8(12) . . ?
C40 C41 H41 119.6 . . ?
F1 B1 F4 108.5(13) . . ?
F1 B1 F3 110.3(13) . . ?
F2 B1 F1 111.9(12) . . ?
F2 B1 F4 106.7(12) . . ?
F2 B1 F3 112.9(14) . . ?
F3 B1 F4 106.2(11) . . ?
N13 C49 C50 175(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 107(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 114(2) . . ?
F8 B2 F7 107(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 109(2) . . ?
F12 B3 F10 106.8(15) . . ?
F9 B3 F12 111.3(15) . . ?
F9 B3 F10 114.5(17) . . ?
F9 B3 F11 113.0(16) . . ?
F11 B3 F12 102.5(16) . . ?
F11 B3 F10 107.9(14) . . ?

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
Fe0A N3 N4 Fe0B 34.6(14) . . . . ?
Fe0A N3 N4 C14 -155.2(7) . . . . ?
Fe0A N3 C11 C12 159.6(6) . . . . ?
Fe0A N3 C11 C10 -16.3(10) . . . . ?
Fe0A N7 C29 C30 -5.7(10) . . . . ?
Fe0A N7 C29 C28 175.7(8) . . . . ?
Fe0A N7 C25 C26 -175.4(8) . . . . ?
Fe0A N9 N10 Fe0B 39.9(13) . . . 2_656 ?
Fe0A N9 N10 C38 -150.6(7) . . . . ?
Fe0A N9 C35 C34 -18.3(10) . . . . ?
Fe0A N9 C35 C36 156.3(7) . . . . ?
Fe0A N2 C10 C11 6.0(11) . . . . ?
Fe0A N2 C10 C9 -170.7(7) . . . . ?
Fe0A N2 C6 C5 -5.9(11) . . . . ?
Fe0A N2 C6 C7 171.7(7) . . . . ?
Fe0A N1 C1 C2 -168.5(8) . . . . ?
Fe0A N1 C5 C6 -9.3(11) . . . . ?
Fe0A N1 C5 C4 172.5(8) . . . . ?
Fe0A N8 C34 C35 2.6(11) . . . . ?
Fe0A N8 C34 C33 -173.9(7) . . . . ?
Fe0A N8 C30 C29 -1.2(11) . . . . ?
Fe0A N8 C30 C31 174.3(7) . . . . ?
Fe0B N11 C39 C38 -17.7(12) 2_656 . . . ?
Fe0B N11 C39 C40 160.2(9) 2_656 . . . ?
Fe0B N11 C43 C44 22.0(13) 2_656 . . . ?
Fe0B N11 C43 C42 -159.2(9) 2_656 . . . ?
Fe0B N5 C15 C14 -13.7(11) . . . . ?
Fe0B N5 C15 C16 165.8(8) . . . . ?
Fe0B N5 C19 C18 -166.0(8) . . . . ?
Fe0B N5 C19 C20 14.5(12) . . . . ?
Fe0B N10 C38 C39 -5.7(12) 2_656 . . . ?
Fe0B N10 C38 C36 172.9(7) 2_656 . . . ?
Fe0B N4 C14 C15 -5.4(11) . . . . ?
Fe0B N4 C14 C12 172.1(6) . . . . ?
Fe0B N6 C24 C23 178.9(9) . . . . ?
Fe0B N6 C20 C19 -3.5(11) . . . . ?
Fe0B N6 C20 C21 -179.9(8) . . . . ?
Fe0B N12 C44 C43 -4.8(11) 2_656 . . . ?
Fe0B N12 C44 C45 -178.5(9) 2_656 . . . ?
Fe0B N12 C48 C47 177.0(7) 2_656 . . . ?
N3 Fe0A N2 C10 -11.8(7) . . . . ?
N3 Fe0A N2 C6 179.3(7) . . . . ?
N3 Fe0A N8 C34 -107.1(7) . . . . ?
N3 Fe0A N8 C30 82.5(7) . . . . ?
N3 N4 C14 C15 -178.1(8) . . . . ?
N3 N4 C14 C12 -0.6(11) . . . . ?
N3 C11 C12 C14 3.8(11) . . . . ?
N3 C11 C12 C13 -174.2(10) . . . . ?
N3 C11 C10 N2 7.4(12) . . . . ?
N3 C11 C10 C9 -176.3(10) . . . . ?
N7 Fe0A N2 C10 74.1(7) . . . . ?
N7 Fe0A N2 C6 -94.8(7) . . . . ?
N7 Fe0A N8 C34 168.9(7) . . . . ?
N7 Fe0A N8 C30 -1.5(7) . . . . ?
N7 C29 C30 N8 4.5(12) . . . . ?
N7 C29 C30 C31 -170.8(9) . . . . ?
N7 C29 C28 C27 0.5(16) . . . . ?
N7 C25 C26 C27 -0.1(17) . . . . ?
N11 C39 C40 C41 1.0(19) . . . . ?
N11 C43 C44 N12 -10.0(14) . . . . ?
N11 C43 C44 C45 163.7(11) . . . . ?
N11 C43 C42 C41 -1.9(19) . . . . ?
N9 Fe0A N2 C10 -108.8(7) . . . . ?
N9 Fe0A N2 C6 82.2(7) . . . . ?
N9 Fe0A N8 C34 -9.8(7) . . . . ?
N9 Fe0A N8 C30 179.8(7) . . . . ?
N9 N10 C38 C39 -178.0(8) . . . . ?
N9 N10 C38 C36 0.6(11) . . . . ?
N9 C35 C34 N8 10.7(12) . . . . ?
N9 C35 C34 C33 -173.3(10) . . . . ?
N9 C35 C36 C38 2.7(11) . . . . ?
N9 C35 C36 C37 -172.7(10) . . . . ?
N5 C15 C14 N4 12.7(13) . . . . ?
N5 C15 C14 C12 -164.2(10) . . . . ?
N5 C15 C16 C17 1.0(16) . . . . ?
N5 C19 C18 C17 0.7(17) . . . . ?
N5 C19 C20 N6 -6.2(13) . . . . ?
N5 C19 C20 C21 170.0(10) . . . . ?
N2 C10 C9 C8 1.0(15) . . . . ?
N2 C6 C7 C8 -2.9(15) . . . . ?
N1 Fe0A N2 C10 169.7(7) . . . . ?
N1 Fe0A N2 C6 0.8(7) . . . . ?
N1 Fe0A N8 C34 73.6(7) . . . . ?
N1 Fe0A N8 C30 -96.8(7) . . . . ?
N1 C1 C2 C3 -3.4(17) . . . . ?
N1 C5 C6 N2 9.9(12) . . . . ?
N1 C5 C6 C7 -167.6(10) . . . . ?
N1 C5 C4 C3 -2.4(16) . . . . ?
N8 C34 C33 C32 1.5(15) . . . . ?
N8 C30 C31 C32 -2.3(15) . . . . ?
N10 N9 C35 C34 -177.1(8) . . . . ?
N10 N9 C35 C36 -2.5(11) . . . . ?
N10 C38 C39 N11 15.2(14) . . . . ?
N10 C38 C39 C40 -162.5(11) . . . . ?
N10 C38 C36 C35 -2.0(11) . . . . ?
N10 C38 C36 C37 173.5(10) . . . . ?
N4 N3 C11 C12 -4.5(11) . . . . ?
N4 N3 C11 C10 179.6(8) . . . . ?
N4 C14 C12 C11 -2.0(11) . . . . ?
N4 C14 C12 C13 176.0(10) . . . . ?
N6 C24 C23 C22 1(2) . . . . ?
N6 C20 C21 C22 0.5(18) . . . . ?
C11 N3 N4 Fe0B -167.0(7) . . . . ?
C11 N3 N4 C14 3.1(10) . . . . ?
C11 C10 C9 C8 -175.0(10) . . . . ?
N12 C44 C45 C46 -0.6(19) . . . . ?
N12 C48 C47 C46 2.7(17) . . . . ?
C35 N9 N10 Fe0B -168.3(7) . . . 2_656 ?
C35 N9 N10 C38 1.2(10) . . . . ?
C35 C34 C33 C32 -174.1(10) . . . . ?
C15 N5 C19 C18 2.2(15) . . . . ?
C15 N5 C19 C20 -177.3(9) . . . . ?
C15 C14 C12 C11 175.0(10) . . . . ?
C15 C14 C12 C13 -7.0(18) . . . . ?
C15 C16 C17 C18 1.9(18) . . . . ?
C14 C15 C16 C17 -179.5(10) . . . . ?
C34 N8 C30 C29 -171.4(8) . . . . ?
C34 N8 C30 C31 4.2(14) . . . . ?
C34 C35 C36 C38 175.9(11) . . . . ?
C34 C35 C36 C37 0.4(19) . . . . ?
C34 C33 C32 C31 0.1(17) . . . . ?
C29 N7 C25 C26 0.5(15) . . . . ?
C29 C30 C31 C32 172.6(10) . . . . ?
C29 C28 C27 C26 0.0(18) . . . . ?
C12 C11 C10 N2 -167.1(10) . . . . ?
C12 C11 C10 C9 9.2(19) . . . . ?
C1 N1 C5 C6 177.1(9) . . . . ?
C1 N1 C5 C4 -1.0(15) . . . . ?
C1 C2 C3 C4 -0.2(18) . . . . ?
C10 N2 C6 C5 -174.7(8) . . . . ?
C10 N2 C6 C7 3.0(14) . . . . ?
C10 C11 C12 C14 178.6(11) . . . . ?
C10 C11 C12 C13 0.6(19) . . . . ?
C10 C9 C8 C7 -0.9(17) . . . . ?
C5 N1 C1 C2 4.0(16) . . . . ?
C5 C6 C7 C8 174.4(10) . . . . ?
C5 C4 C3 C2 2.9(18) . . . . ?
C38 C39 C40 C41 178.5(12) . . . . ?
C39 N11 C43 C44 -176.1(9) . . . . ?
C39 N11 C43 C42 2.7(17) . . . . ?
C39 C38 C36 C35 176.3(11) . . . . ?
C39 C38 C36 C37 -8(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C19 N5 C15 C14 177.4(8) . . . . ?
C19 N5 C15 C16 -3.0(15) . . . . ?
C19 C18 C17 C16 -2.8(19) . . . . ?
C19 C20 C21 C22 -175.5(11) . . . . ?
C36 C35 C34 N8 -162.1(10) . . . . ?
C36 C35 C34 C33 14(2) . . . . ?
C36 C38 C39 N11 -163.0(11) . . . . ?
C36 C38 C39 C40 19(2) . . . . ?
C6 N2 C10 C11 174.7(8) . . . . ?
C6 N2 C10 C9 -2.0(14) . . . . ?
C6 C5 C4 C3 179.7(10) . . . . ?
C6 C7 C8 C9 1.8(17) . . . . ?
C30 N8 C34 C35 172.8(8) . . . . ?
C30 N8 C34 C33 -3.7(14) . . . . ?
C30 C29 C28 C27 -177.9(11) . . . . ?
C33 C32 C31 C30 0.2(17) . . . . ?
C43 N11 C39 C38 179.9(9) . . . . ?
C43 N11 C39 C40 -2.3(16) . . . . ?
C43 C44 C45 C46 -173.6(12) . . . . ?
C43 C42 C41 C40 1(2) . . . . ?
C25 N7 C29 C30 177.8(8) . . . . ?
C25 N7 C29 C28 -0.7(14) . . . . ?
C25 C26 C27 C28 -0.2(18) . . . . ?
C28 C29 C30 N8 -177.1(10) . . . . ?
C28 C29 C30 C31 7.6(17) . . . . ?
C44 N12 C48 C47 0.2(15) . . . . ?
C44 C43 C42 C41 176.8(12) . . . . ?
C44 C45 C46 C47 3(2) . . . . ?
C18 C19 C20 N6 174.3(10) . . . . ?
C18 C19 C20 C21 -9.5(18) . . . . ?
C16 C15 C14 N4 -166.8(10) . . . . ?
C16 C15 C14 C12 16.3(18) . . . . ?
C48 N12 C44 C43 172.4(9) . . . . ?
C48 N12 C44 C45 -1.3(16) . . . . ?
C48 C47 C46 C45 -4.4(19) . . . . ?
C24 N6 C20 C19 175.3(10) . . . . ?
C24 N6 C20 C21 -1.2(15) . . . . ?
C24 C23 C22 C21 -1.6(19) . . . . ?
C4 C5 C6 N2 -172.0(10) . . . . ?
C4 C5 C6 C7 10.5(17) . . . . ?
C20 N6 C24 C23 0.4(17) . . . . ?
C20 C19 C18 C17 -179.8(10) . . . . ?
C23 C22 C21 C20 0.9(19) . . . . ?
C42 C43 C44 N12 171.3(11) . . . . ?
C42 C43 C44 C45 -15.1(18) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_700ps
_database_code_depnum_ccdc_archive 'CCDC 2195547'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_700ps           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: ...
;
_vrf_PLAT029_fe4_700ps           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.765 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_700ps           
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.75 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_700ps           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02211 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_700ps           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.520       1279 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form

_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.765
_diffrn_reflns_Laue_measured_fraction_max 0.765
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4169
_diffrn_reflns_point_group_measured_fraction_full 0.765
_diffrn_reflns_point_group_measured_fraction_max 0.765
_diffrn_reflns_theta_full        25.452
_diffrn_reflns_theta_max         25.452
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.765
_diffrn_measured_fraction_theta_max 0.765
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3859
_reflns_number_total             4169
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4169
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.1137
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1502P)²+51.8137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2680
_refine_ls_wR_factor_ref         0.2808
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46876(6) 0.42494(13) 0.83370(7) 0.0678(6) Uani 1 1 d . . . . .
Fe0B Fe 0.37815(7) 0.43135(14) 0.64332(8) 0.0769(6) Uani 1 1 d . . . . .
N3 N 0.4504(4) 0.3276(7) 0.7688(4) 0.069(2) Uani 1 1 d . U . . .
N7 N 0.4100(3) 0.3659(8) 0.8351(4) 0.072(3) Uani 1 1 d . U . . .
N11 N 0.6507(4) 0.5824(8) 0.8582(4) 0.080(3) Uani 1 1 d . U . . .
N9 N 0.5121(4) 0.5255(7) 0.8217(4) 0.067(2) Uani 1 1 d . U . . .
N5 N 0.3595(3) 0.2831(8) 0.6011(5) 0.074(3) Uani 1 1 d . U . . .
N2 N 0.5117(3) 0.3117(7) 0.8744(4) 0.070(2) Uani 1 1 d . U . . .
N1 N 0.5035(4) 0.4839(8) 0.9127(4) 0.073(3) Uani 1 1 d . U . . .
N8 N 0.4220(4) 0.5373(7) 0.7995(4) 0.070(2) Uani 1 1 d . U . . .
N10 N 0.5610(4) 0.5323(7) 0.8400(4) 0.068(2) Uani 1 1 d . U . . .
N4 N 0.4157(4) 0.3247(7) 0.7132(4) 0.071(2) Uani 1 1 d . U . . .
N6 N 0.3382(4) 0.4577(9) 0.5437(5) 0.086(3) Uani 1 1 d . U . . .
C11 C 0.4658(4) 0.2288(10) 0.7867(5) 0.071(3) Uani 1 1 d . U . . .
N12 N 0.6954(4) 0.4104(9) 0.8561(5) 0.084(3) Uani 1 1 d . U . . .
F1 F 0.3516(4) -0.0018(10) 0.7886(5) 0.156(4) Uani 1 1 d . . . . .
C35 C 0.4922(5) 0.6245(9) 0.8104(5) 0.070(3) Uani 1 1 d . U . . .
F2 F 0.3194(4) 0.0780(10) 0.7044(5) 0.157(4) Uani 1 1 d . . . . .
F4 F 0.2732(4) 0.0685(8) 0.7444(5) 0.144(4) Uani 1 1 d . . . . .
C15 C 0.3728(5) 0.1998(11) 0.6356(6) 0.083(4) Uani 1 1 d . U . . .
C14 C 0.4081(5) 0.2228(9) 0.6957(6) 0.075(3) Uani 1 1 d . U . . .
C34 C 0.4400(5) 0.6310(10) 0.7924(5) 0.075(3) Uani 1 1 d . U . . .
C29 C 0.3673(4) 0.4291(11) 0.8099(5) 0.076(3) Uani 1 1 d . U . . .
C12 C 0.4386(5) 0.1577(9) 0.7421(6) 0.078(3) Uani 1 1 d . U . . .
C1 C 0.4987(5) 0.5780(11) 0.9295(5) 0.081(3) Uani 1 1 d . U . . .
H1 H 0.472272 0.619900 0.903096 0.097 Uiso 1 1 calc R . . . .
C10 C 0.5050(5) 0.2191(10) 0.8470(6) 0.078(3) Uani 1 1 d . U . . .
C5 C 0.5407(5) 0.4216(11) 0.9531(6) 0.079(3) Uani 1 1 d . U . . .
F3 F 0.2880(4) -0.0749(8) 0.7103(5) 0.152(4) Uani 1 1 d . . . . .
C38 C 0.5723(5) 0.6366(10) 0.8413(5) 0.079(3) Uani 1 1 d . U . . .
C39 C 0.6233(6) 0.6639(11) 0.8593(6) 0.090(4) Uani 1 1 d . U . . .
C19 C 0.3284(5) 0.2733(11) 0.5441(6) 0.082(3) Uani 1 1 d . U . . .
C36 C 0.5300(5) 0.6971(10) 0.8239(5) 0.077(3) Uani 1 1 d . U . . .
C6 C 0.5435(5) 0.3188(11) 0.9321(6) 0.079(3) Uani 1 1 d . U . . .
C30 C 0.3754(5) 0.5282(10) 0.7913(5) 0.073(3) Uani 1 1 d . U . . .
C9 C 0.5310(5) 0.1292(11) 0.8785(7) 0.089(4) Uani 1 1 d . U . . .
H9 H 0.526603 0.065366 0.860215 0.107 Uiso 1 1 calc R . . . .
C7 C 0.5706(5) 0.2326(12) 0.9647(7) 0.098(4) Uani 1 1 d . U . . .
H7 H 0.593003 0.238616 1.004097 0.117 Uiso 1 1 calc R . . . .
C33 C 0.4061(6) 0.7162(11) 0.7718(6) 0.092(4) Uani 1 1 d . U . . .
H33 H 0.416348 0.780189 0.765145 0.111 Uiso 1 1 calc R . . . .
C43 C 0.7000(5) 0.5933(11) 0.8742(6) 0.085(4) Uani 1 1 d . U . . .
C25 C 0.4064(5) 0.2730(11) 0.8559(6) 0.087(4) Uani 1 1 d . U . . .
H25 H 0.434964 0.230826 0.873688 0.105 Uiso 1 1 calc R . . . .
C28 C 0.3233(5) 0.3924(12) 0.8044(6) 0.093(4) Uani 1 1 d . U . . .
H28 H 0.294399 0.433545 0.785698 0.112 Uiso 1 1 calc R . . . .
C44 C 0.7230(5) 0.4988(11) 0.8663(6) 0.085(4) Uani 1 1 d . U . . .
C32 C 0.3577(6) 0.7041(11) 0.7614(6) 0.091(4) Uani 1 1 d . U . . .
H32 H 0.335610 0.760429 0.747602 0.109 Uiso 1 1 calc R . . . .
C31 C 0.3418(5) 0.6130(12) 0.7709(5) 0.086(4) Uani 1 1 d . U . . .
H31 H 0.309229 0.606271 0.764005 0.103 Uiso 1 1 calc R . . . .
C18 C 0.3083(5) 0.1772(12) 0.5195(6) 0.095(4) Uani 1 1 d . U . . .
H18 H 0.287202 0.170821 0.479944 0.114 Uiso 1 1 calc R . . . .
C16 C 0.3526(5) 0.0995(11) 0.6125(7) 0.092(4) Uani 1 1 d . U . . .
H16 H 0.361058 0.041131 0.636023 0.111 Uiso 1 1 calc R . . . .
C48 C 0.7107(5) 0.3249(12) 0.8422(6) 0.089(4) Uani 1 1 d . U . . .
H48 H 0.691425 0.264493 0.833793 0.106 Uiso 1 1 calc R . . . .
C24 C 0.3333(6) 0.5486(12) 0.5161(7) 0.099(4) Uani 1 1 d . U . . .
H24 H 0.346461 0.608652 0.538133 0.118 Uiso 1 1 calc R . . . .
C4 C 0.5738(6) 0.4571(13) 1.0092(6) 0.096(4) Uani 1 1 d . U . . .
H4 H 0.599239 0.413824 1.036105 0.115 Uiso 1 1 calc R . . . .
C2 C 0.5310(5) 0.6180(13) 0.9843(6) 0.094(4) Uani 1 1 d . U . . .
H2 H 0.527059 0.685575 0.993745 0.113 Uiso 1 1 calc R . . . .
C8 C 0.5634(5) 0.1388(11) 0.9373(6) 0.090(4) Uani 1 1 d . U . . .
H8 H 0.580620 0.080250 0.958747 0.108 Uiso 1 1 calc R . . . .
C20 C 0.3185(5) 0.3702(12) 0.5114(6) 0.088(4) Uani 1 1 d . U . . .
C3 C 0.5685(5) 0.5551(13) 1.0237(6) 0.097(4) Uani 1 1 d . U . . .
H3 H 0.590500 0.579562 1.060707 0.117 Uiso 1 1 calc R . . . .
C26 C 0.3630(6) 0.2369(12) 0.8523(7) 0.102(4) Uani 1 1 d . U . . .
H26 H 0.362493 0.172420 0.867646 0.122 Uiso 1 1 calc R . . . .
C13 C 0.4409(6) 0.0403(10) 0.7443(7) 0.103(5) Uani 1 1 d . U . . .
H13A H 0.470286 0.018358 0.779598 0.155 Uiso 1 1 calc GR . . . .
H13B H 0.442748 0.014320 0.712446 0.155 Uiso 1 1 calc GR . . . .
H13C H 0.411114 0.013439 0.742388 0.155 Uiso 1 1 calc GR . . . .
C37 C 0.5261(5) 0.8149(10) 0.8246(7) 0.104(5) Uani 1 1 d . U . . .
H37A H 0.491189 0.835187 0.803245 0.156 Uiso 1 1 calc GR . . . .
H37B H 0.543449 0.845499 0.807427 0.156 Uiso 1 1 calc GR . . . .
H37C H 0.541280 0.838641 0.863523 0.156 Uiso 1 1 calc GR . . . .
C27 C 0.3206(5) 0.2980(12) 0.8256(6) 0.097(4) Uani 1 1 d . U . . .
H27 H 0.290482 0.275452 0.821888 0.116 Uiso 1 1 calc R . . . .
C23 C 0.3104(6) 0.5572(13) 0.4587(7) 0.102(4) Uani 1 1 d . U . . .
H23 H 0.308674 0.621502 0.441958 0.122 Uiso 1 1 calc R . . . .
C47 C 0.7543(6) 0.3220(13) 0.8396(6) 0.098(4) Uani 1 1 d . U . . .
H47 H 0.763681 0.261694 0.828610 0.117 Uiso 1 1 calc R . . . .
C42 C 0.7236(6) 0.6914(13) 0.8934(7) 0.110(5) Uani 1 1 d . U . . .
H42 H 0.757527 0.700018 0.905273 0.132 Uiso 1 1 calc R . . . .
C22 C 0.2895(6) 0.4691(14) 0.4249(7) 0.108(5) Uani 1 1 d . U . . .
H22 H 0.272715 0.473214 0.385029 0.130 Uiso 1 1 calc R . . . .
C17 C 0.3198(6) 0.0926(12) 0.5540(7) 0.103(5) Uani 1 1 d . U . . .
H17 H 0.305372 0.028496 0.537806 0.123 Uiso 1 1 calc R . . . .
C40 C 0.6470(6) 0.7624(11) 0.8779(7) 0.105(5) Uani 1 1 d . U . . .
H40 H 0.628887 0.819357 0.878925 0.126 Uiso 1 1 calc R . . . .
C21 C 0.2944(5) 0.3749(13) 0.4520(6) 0.099(4) Uani 1 1 d . U . . .
H21 H 0.281350 0.314417 0.430352 0.118 Uiso 1 1 calc R . . . .
C45 C 0.7676(5) 0.4979(14) 0.8668(7) 0.111(5) Uani 1 1 d . U . . .
H45 H 0.787115 0.558097 0.876176 0.134 Uiso 1 1 calc R . . . .
C46 C 0.7829(6) 0.4104(14) 0.8538(7) 0.110(5) Uani 1 1 d . U . . .
H46 H 0.813224 0.409616 0.854492 0.132 Uiso 1 1 calc R . . . .
C41 C 0.6960(7) 0.7734(12) 0.8942(8) 0.120(6) Uani 1 1 d . U . . .
H41 H 0.711257 0.838431 0.906303 0.144 Uiso 1 1 calc R . . . .
B1 B 0.3105(8) 0.0155(17) 0.7372(10) 0.108(6) Uani 1 1 d . . . . .
C49 C 0.4284(9) -0.146(2) 0.9057(10) 0.149(6) Uani 1 1 d . U . . .
N13 N 0.4091(8) -0.2257(17) 0.9036(8) 0.155(6) Uani 1 1 d . U . . .
C50 C 0.4499(8) -0.0456(19) 0.9119(9) 0.159(7) Uani 1 1 d . U . . .
H50A H 0.445637 -0.024016 0.875865 0.239 Uiso 1 1 calc GR . . . .
H50B H 0.485336 -0.048131 0.940478 0.239 Uiso 1 1 calc GR . . . .
H50C H 0.433420 0.003238 0.923441 0.239 Uiso 1 1 calc GR . . . .
F6 F 0.9163(15) 0.621(4) 0.9843(17) 0.149(14) Uani 0.28(2) 1 d D U P A 1
F7 F 0.8444(14) 0.702(4) 0.9443(16) 0.146(14) Uani 0.28(2) 1 d D U P A 1
F8 F 0.8584(14) 0.581(3) 1.0076(18) 0.157(14) Uani 0.28(2) 1 d D U P A 1
F5 F 0.8994(14) 0.731(3) 1.0349(15) 0.155(14) Uani 0.28(2) 1 d D U P A 1
B2 B 0.8803(11) 0.657(3) 0.9939(13) 0.149(13) Uani 0.28(2) 1 d D U P A 1
B3 B 0.8861(8) 0.6287(15) 0.9996(9) 0.168(10) Uani 0.72(2) 1 d D U P A 2
F12 F 0.9348(8) 0.6513(16) 1.0243(11) 0.222(10) Uani 0.72(2) 1 d D U P A 2
F9 F 0.8582(8) 0.7123(16) 0.9750(9) 0.194(9) Uani 0.72(2) 1 d D U P A 2
F10 F 0.8762(8) 0.5511(13) 0.9632(7) 0.181(9) Uani 0.72(2) 1 d D U P A 2
F11 F 0.8831(9) 0.5947(14) 1.0438(8) 0.178(8) Uani 0.72(2) 1 d D U P A 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
Fe0A N3 1.992(10) . ?
Fe0A N7 1.989(9) . ?
Fe0A N9 2.006(10) . ?
Fe0A N2 1.890(9) . ?
Fe0A N1 1.990(10) . ?
Fe0A N8 1.907(9) . ?
Fe0B N11 2.124(10) 2_656 ?
Fe0B N5 2.140(10) . ?
Fe0B N10 2.130(10) 2_656 ?
Fe0B N4 2.133(10) . ?
Fe0B N6 2.352(11) . ?
Fe0B N12 2.303(11) 2_656 ?
N3 N4 1.325(13) . ?
N3 C11 1.352(14) . ?
N7 C29 1.390(15) . ?
N7 C25 1.347(16) . ?
N11 C39 1.357(17) . ?
N11 C43 1.360(16) . ?
N9 N10 1.329(12) . ?
N9 C35 1.375(15) . ?
N5 C15 1.338(17) . ?
N5 C19 1.342(15) . ?
N2 C10 1.359(16) . ?
N2 C6 1.357(16) . ?
N1 C1 1.326(16) . ?
N1 C5 1.363(15) . ?
N8 C34 1.380(15) . ?
N8 C30 1.345(15) . ?
N10 C38 1.378(15) . ?
N4 C14 1.369(15) . ?
N6 C24 1.352(18) . ?
N6 C20 1.358(17) . ?
C11 C12 1.399(17) . ?
C11 C10 1.454(17) . ?
N12 C44 1.358(16) . ?
N12 C48 1.324(17) . ?
F1 B1 1.33(2) . ?
C35 C34 1.426(17) . ?
C35 C36 1.386(17) . ?
F2 B1 1.33(2) . ?
F4 B1 1.44(2) . ?
C15 C14 1.450(18) . ?
C15 C16 1.425(18) . ?
C14 C12 1.396(17) . ?
C34 C33 1.413(18) . ?
C29 C30 1.438(18) . ?
C29 C28 1.375(18) . ?
C12 C13 1.506(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.393(18) . ?
C10 C9 1.413(18) . ?
C5 C6 1.458(19) . ?
C5 C4 1.403(19) . ?
F3 B1 1.35(2) . ?
C38 C39 1.433(18) . ?
C38 C36 1.377(18) . ?
C39 C40 1.416(19) . ?
C19 C18 1.386(19) . ?
C19 C20 1.47(2) . ?
C36 C37 1.517(17) . ?
C6 C7 1.393(18) . ?
C30 C31 1.405(18) . ?
C9 H9 0.9300 . ?
C9 C8 1.386(19) . ?
C7 H7 0.9300 . ?
C7 C8 1.37(2) . ?
C33 H33 0.9300 . ?
C33 C32 1.382(19) . ?
C43 C44 1.476(19) . ?
C43 C42 1.412(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(18) . ?
C28 H28 0.9300 . ?
C28 C27 1.36(2) . ?
C44 C45 1.38(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.343(19) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.36(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.38(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.388(19) . ?
C24 H24 0.9300 . ?
C24 C23 1.34(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.35(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.36(2) . ?
C8 H8 0.9300 . ?
C20 C21 1.387(19) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.370(19) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.39(2) . ?
C47 H47 0.9300 . ?
C47 C46 1.37(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.36(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.38(2) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.35(2) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.33(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.17(3) . ?
C49 C50 1.42(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.35(3) . ?
F7 B2 1.35(3) . ?
F8 B2 1.35(3) . ?
F5 B2 1.35(3) . ?
B3 F12 1.324(16) . ?
B3 F9 1.320(16) . ?
B3 F10 1.324(16) . ?
B3 F11 1.328(16) . ?

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
N3 Fe0A N9 99.4(4) . . ?
N7 Fe0A N3 86.4(4) . . ?
N7 Fe0A N9 160.7(4) . . ?
N7 Fe0A N1 96.2(4) . . ?
N2 Fe0A N3 80.1(4) . . ?
N2 Fe0A N7 93.9(4) . . ?
N2 Fe0A N9 105.2(4) . . ?
N2 Fe0A N1 80.6(4) . . ?
N2 Fe0A N8 172.2(4) . . ?
N1 Fe0A N3 160.7(4) . . ?
N1 Fe0A N9 84.4(4) . . ?
N8 Fe0A N3 104.2(4) . . ?
N8 Fe0A N7 80.1(4) . . ?
N8 Fe0A N9 80.6(4) . . ?
N8 Fe0A N1 95.0(4) . . ?
N11 Fe0B N5 143.7(4) 2_656 . ?
N11 Fe0B N10 76.5(4) 2_656 2_656 ?
N11 Fe0B N4 129.1(4) 2_656 . ?
N11 Fe0B N6 83.3(4) 2_656 . ?
N11 Fe0B N12 72.5(4) 2_656 2_656 ?
N5 Fe0B N6 71.0(4) . . ?
N5 Fe0B N12 84.7(4) . 2_656 ?
N10 Fe0B N5 128.0(4) 2_656 . ?
N10 Fe0B N4 100.8(4) 2_656 . ?
N10 Fe0B N6 92.0(4) 2_656 . ?
N10 Fe0B N12 146.9(4) 2_656 2_656 ?
N4 Fe0B N5 77.3(4) . . ?
N4 Fe0B N6 147.0(4) . . ?
N4 Fe0B N12 90.0(4) . 2_656 ?
N12 Fe0B N6 95.6(4) 2_656 . ?
N4 N3 Fe0A 136.1(8) . . ?
N4 N3 C11 108.2(10) . . ?
C11 N3 Fe0A 112.4(8) . . ?
C29 N7 Fe0A 114.4(8) . . ?
C25 N7 Fe0A 128.4(9) . . ?
C25 N7 C29 117.2(11) . . ?
C39 N11 Fe0B 116.2(9) . 2_656 ?
C39 N11 C43 121.7(12) . . ?
C43 N11 Fe0B 119.4(9) . 2_656 ?
N10 N9 Fe0A 135.2(8) . . ?
N10 N9 C35 108.3(9) . . ?
C35 N9 Fe0A 111.8(8) . . ?
C15 N5 Fe0B 115.7(8) . . ?
C15 N5 C19 120.8(12) . . ?
C19 N5 Fe0B 122.4(9) . . ?
C10 N2 Fe0A 119.3(9) . . ?
C6 N2 Fe0A 119.6(9) . . ?
C6 N2 C10 120.4(11) . . ?
C1 N1 Fe0A 128.7(9) . . ?
C1 N1 C5 117.0(11) . . ?
C5 N1 Fe0A 114.0(9) . . ?
C34 N8 Fe0A 117.8(8) . . ?
C30 N8 Fe0A 119.5(8) . . ?
C30 N8 C34 121.9(10) . . ?
N9 N10 Fe0B 138.5(8) . 2_656 ?
N9 N10 C38 107.3(10) . . ?
C38 N10 Fe0B 113.6(8) . 2_656 ?
N3 N4 Fe0B 138.1(7) . . ?
N3 N4 C14 108.4(10) . . ?
C14 N4 Fe0B 112.6(9) . . ?
C24 N6 Fe0B 127.2(10) . . ?
C24 N6 C20 118.0(13) . . ?
C20 N6 Fe0B 114.8(10) . . ?
N3 C11 C12 110.9(11) . . ?
N3 C11 C10 114.8(11) . . ?
C12 C11 C10 134.3(12) . . ?
C44 N12 Fe0B 114.8(10) . 2_656 ?
C48 N12 Fe0B 126.9(9) . 2_656 ?
C48 N12 C44 118.1(12) . . ?
N9 C35 C34 115.3(11) . . ?
N9 C35 C36 110.0(11) . . ?
C36 C35 C34 134.5(12) . . ?
N5 C15 C14 114.0(11) . . ?
N5 C15 C16 120.4(13) . . ?
C16 C15 C14 125.6(14) . . ?
N4 C14 C15 118.7(12) . . ?
N4 C14 C12 110.0(11) . . ?
C12 C14 C15 131.3(12) . . ?
N8 C34 C35 111.7(11) . . ?
N8 C34 C33 117.3(12) . . ?
C33 C34 C35 131.0(13) . . ?
N7 C29 C30 113.2(11) . . ?
C28 C29 N7 119.2(13) . . ?
C28 C29 C30 127.5(12) . . ?
C11 C12 C13 128.5(13) . . ?
C14 C12 C11 102.5(10) . . ?
C14 C12 C13 129.0(13) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(13) . . ?
C2 C1 H1 118.0 . . ?
N2 C10 C11 110.2(11) . . ?
N2 C10 C9 120.2(13) . . ?
C9 C10 C11 129.3(13) . . ?
N1 C5 C6 114.2(11) . . ?
N1 C5 C4 121.5(14) . . ?
C4 C5 C6 124.3(13) . . ?
N10 C38 C39 117.7(12) . . ?
C36 C38 N10 110.8(11) . . ?
C36 C38 C39 131.5(13) . . ?
N11 C39 C38 113.3(12) . . ?
N11 C39 C40 118.8(14) . . ?
C40 C39 C38 127.9(14) . . ?
N5 C19 C18 120.9(14) . . ?
N5 C19 C20 115.0(12) . . ?
C18 C19 C20 124.0(13) . . ?
C35 C36 C37 127.7(13) . . ?
C38 C36 C35 103.6(11) . . ?
C38 C36 C37 128.6(12) . . ?
N2 C6 C5 111.2(11) . . ?
N2 C6 C7 121.4(14) . . ?
C7 C6 C5 127.2(14) . . ?
N8 C30 C29 112.7(11) . . ?
N8 C30 C31 120.5(12) . . ?
C31 C30 C29 126.5(12) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.1(14) . . ?
C8 C9 H9 121.0 . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.3(14) . . ?
C8 C7 H7 120.9 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.7(13) . . ?
C32 C33 H33 120.1 . . ?
N11 C43 C44 114.5(12) . . ?
N11 C43 C42 119.3(13) . . ?
C42 C43 C44 126.1(13) . . ?
N7 C25 H25 118.0 . . ?
N7 C25 C26 124.0(13) . . ?
C26 C25 H25 118.0 . . ?
C29 C28 H28 118.8 . . ?
C27 C28 C29 122.3(14) . . ?
C27 C28 H28 118.8 . . ?
N12 C44 C43 114.6(12) . . ?
N12 C44 C45 121.1(14) . . ?
C45 C44 C43 124.3(14) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.7(13) . . ?
C31 C32 H32 119.1 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(13) . . ?
C32 C31 H31 120.7 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.1(14) . . ?
C17 C18 H18 120.5 . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.3(15) . . ?
C17 C16 H16 121.3 . . ?
N12 C48 H48 118.8 . . ?
N12 C48 C47 122.5(14) . . ?
C47 C48 H48 118.8 . . ?
N6 C24 H24 118.1 . . ?
C23 C24 N6 123.8(15) . . ?
C23 C24 H24 118.1 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(15) . . ?
C3 C4 H4 120.4 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(15) . . ?
C3 C2 H2 121.0 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.5(13) . . ?
C7 C8 H8 119.2 . . ?
N6 C20 C19 115.0(13) . . ?
N6 C20 C21 120.6(15) . . ?
C21 C20 C19 124.2(14) . . ?
C4 C3 C2 120.2(14) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.4(15) . . ?
C27 C26 H26 120.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 118.7(14) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C24 C23 H23 120.4 . . ?
C24 C23 C22 119.2(16) . . ?
C22 C23 H23 120.4 . . ?
C48 C47 H47 121.0 . . ?
C46 C47 C48 118.0(16) . . ?
C46 C47 H47 121.0 . . ?
C43 C42 H42 120.5 . . ?
C41 C42 C43 119.0(14) . . ?
C41 C42 H42 120.5 . . ?
C23 C22 H22 120.9 . . ?
C21 C22 C23 118.1(14) . . ?
C21 C22 H22 120.9 . . ?
C18 C17 C16 121.4(14) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(15) . . ?
C41 C40 H40 120.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(15) . . ?
C22 C21 H21 119.8 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(16) . . ?
C46 C45 H45 120.1 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.4(15) . . ?
C45 C46 H46 119.8 . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.5(14) . . ?
C40 C41 H41 119.2 . . ?
F1 B1 F4 109.3(18) . . ?
F1 B1 F3 111.7(17) . . ?
F2 B1 F1 112.8(16) . . ?
F2 B1 F4 105.5(16) . . ?
F2 B1 F3 112.3(19) . . ?
F3 B1 F4 104.7(15) . . ?
N13 C49 C50 174(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 107(2) . . ?
F6 B2 F5 111(2) . . ?
F8 B2 F6 113(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 110(2) . . ?
F5 B2 F7 108(2) . . ?
F12 B3 F10 107.7(17) . . ?
F12 B3 F11 102.1(18) . . ?
F9 B3 F12 110.6(17) . . ?
F9 B3 F10 113(2) . . ?
F9 B3 F11 113.1(18) . . ?
F10 B3 F11 109.5(16) . . ?

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
Fe0A N3 N4 Fe0B 36.4(17) . . . . ?
Fe0A N3 N4 C14 -155.4(9) . . . . ?
Fe0A N3 C11 C12 159.8(8) . . . . ?
Fe0A N3 C11 C10 -18.5(12) . . . . ?
Fe0A N7 C29 C30 -4.0(13) . . . . ?
Fe0A N7 C29 C28 174.9(9) . . . . ?
Fe0A N7 C25 C26 -176.7(11) . . . . ?
Fe0A N9 N10 Fe0B 38.7(16) . . . 2_656 ?
Fe0A N9 N10 C38 -151.4(9) . . . . ?
Fe0A N9 C35 C34 -18.0(12) . . . . ?
Fe0A N9 C35 C36 157.2(8) . . . . ?
Fe0A N2 C10 C11 4.5(13) . . . . ?
Fe0A N2 C10 C9 -170.0(9) . . . . ?
Fe0A N2 C6 C5 -3.6(13) . . . . ?
Fe0A N2 C6 C7 171.0(9) . . . . ?
Fe0A N1 C1 C2 -168.4(10) . . . . ?
Fe0A N1 C5 C6 -7.3(13) . . . . ?
Fe0A N1 C5 C4 170.5(10) . . . . ?
Fe0A N8 C34 C35 2.9(13) . . . . ?
Fe0A N8 C34 C33 -174.6(9) . . . . ?
Fe0A N8 C30 C29 -0.8(13) . . . . ?
Fe0A N8 C30 C31 174.5(9) . . . . ?
Fe0B N11 C39 C38 -18.4(15) 2_656 . . . ?
Fe0B N11 C39 C40 160.7(11) 2_656 . . . ?
Fe0B N11 C43 C44 23.9(15) 2_656 . . . ?
Fe0B N11 C43 C42 -159.4(11) 2_656 . . . ?
Fe0B N5 C15 C14 -14.0(14) . . . . ?
Fe0B N5 C15 C16 165.6(10) . . . . ?
Fe0B N5 C19 C18 -165.8(10) . . . . ?
Fe0B N5 C19 C20 14.9(15) . . . . ?
Fe0B N10 C38 C39 -6.6(14) 2_656 . . . ?
Fe0B N10 C38 C36 173.1(8) 2_656 . . . ?
Fe0B N4 C14 C15 -6.3(13) . . . . ?
Fe0B N4 C14 C12 172.3(8) . . . . ?
Fe0B N6 C24 C23 179.0(12) . . . . ?
Fe0B N6 C20 C19 -3.8(14) . . . . ?
Fe0B N6 C20 C21 -179.4(10) . . . . ?
Fe0B N12 C44 C43 -1.7(14) 2_656 . . . ?
Fe0B N12 C44 C45 -179.6(11) 2_656 . . . ?
Fe0B N12 C48 C47 175.8(9) 2_656 . . . ?
N3 Fe0A N2 C10 -11.4(9) . . . . ?
N3 Fe0A N2 C6 178.5(9) . . . . ?
N3 N4 C14 C15 -177.8(10) . . . . ?
N3 N4 C14 C12 0.8(13) . . . . ?
N3 C11 C12 C14 3.2(13) . . . . ?
N3 C11 C12 C13 -175.1(12) . . . . ?
N3 C11 C10 N2 9.7(14) . . . . ?
N3 C11 C10 C9 -176.4(12) . . . . ?
N7 Fe0A N2 C10 74.2(9) . . . . ?
N7 Fe0A N2 C6 -95.9(9) . . . . ?
N7 C29 C30 N8 3.2(15) . . . . ?
N7 C29 C30 C31 -171.8(12) . . . . ?
N7 C29 C28 C27 3(2) . . . . ?
N7 C25 C26 C27 1(2) . . . . ?
N11 C39 C40 C41 0(2) . . . . ?
N11 C43 C44 N12 -13.3(17) . . . . ?
N11 C43 C44 C45 164.5(13) . . . . ?
N11 C43 C42 C41 -1(2) . . . . ?
N9 Fe0A N2 C10 -108.6(9) . . . . ?
N9 Fe0A N2 C6 81.3(9) . . . . ?
N9 N10 C38 C39 -179.4(10) . . . . ?
N9 N10 C38 C36 0.3(13) . . . . ?
N9 C35 C34 N8 10.3(15) . . . . ?
N9 C35 C34 C33 -172.6(12) . . . . ?
N9 C35 C36 C38 2.4(13) . . . . ?
N9 C35 C36 C37 -172.4(12) . . . . ?
N5 C15 C14 N4 13.7(17) . . . . ?
N5 C15 C14 C12 -164.5(12) . . . . ?
N5 C15 C16 C17 1(2) . . . . ?
N5 C19 C18 C17 1(2) . . . . ?
N5 C19 C20 N6 -6.1(17) . . . . ?
N5 C19 C20 C21 169.3(12) . . . . ?
N2 C10 C9 C8 -0.3(18) . . . . ?
N2 C6 C7 C8 -1.8(19) . . . . ?
N1 Fe0A N2 C10 169.9(9) . . . . ?
N1 Fe0A N2 C6 -0.2(9) . . . . ?
N1 C1 C2 C3 -3(2) . . . . ?
N1 C5 C6 N2 7.0(15) . . . . ?
N1 C5 C6 C7 -167.2(12) . . . . ?
N1 C5 C4 C3 1(2) . . . . ?
N8 C34 C33 C32 2.2(19) . . . . ?
N8 C30 C31 C32 -2.1(19) . . . . ?
N10 N9 C35 C34 -177.5(9) . . . . ?
N10 N9 C35 C36 -2.3(12) . . . . ?
N10 C38 C39 N11 16.5(17) . . . . ?
N10 C38 C39 C40 -162.6(14) . . . . ?
N10 C38 C36 C35 -1.7(14) . . . . ?
N10 C38 C36 C37 173.0(13) . . . . ?
N4 N3 C11 C12 -3.0(13) . . . . ?
N4 N3 C11 C10 178.7(9) . . . . ?
N4 C14 C12 C11 -2.4(13) . . . . ?
N4 C14 C12 C13 175.9(12) . . . . ?
N6 C24 C23 C22 1(3) . . . . ?
N6 C20 C21 C22 -1(2) . . . . ?
C11 N3 N4 Fe0B -166.9(9) . . . . ?
C11 N3 N4 C14 1.3(12) . . . . ?
C11 C10 C9 C8 -173.6(12) . . . . ?
N12 C44 C45 C46 4(2) . . . . ?
N12 C48 C47 C46 2(2) . . . . ?
C35 N9 N10 Fe0B -168.8(8) . . . 2_656 ?
C35 N9 N10 C38 1.2(12) . . . . ?
C35 C34 C33 C32 -174.8(13) . . . . ?
C15 N5 C19 C18 1.6(19) . . . . ?
C15 N5 C19 C20 -177.7(11) . . . . ?
C15 C14 C12 C11 175.9(12) . . . . ?
C15 C14 C12 C13 -6(2) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C14 C15 C16 C17 -179.4(13) . . . . ?
C34 N8 C30 C29 -170.4(10) . . . . ?
C34 N8 C30 C31 4.8(17) . . . . ?
C34 C35 C36 C38 176.3(13) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C34 C33 C32 C31 0(2) . . . . ?
C29 N7 C25 C26 1.6(19) . . . . ?
C29 C30 C31 C32 172.5(12) . . . . ?
C29 C28 C27 C26 -1(2) . . . . ?
C12 C11 C10 N2 -168.1(12) . . . . ?
C12 C11 C10 C9 6(2) . . . . ?
C1 N1 C5 C6 179.3(11) . . . . ?
C1 N1 C5 C4 -2.8(18) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C10 N2 C6 C5 -173.6(10) . . . . ?
C10 N2 C6 C7 1.1(18) . . . . ?
C10 C11 C12 C14 -178.9(13) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C10 C9 C8 C7 -1(2) . . . . ?
C5 N1 C1 C2 3.8(19) . . . . ?
C5 C6 C7 C8 171.9(13) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C38 C39 C40 C41 178.9(15) . . . . ?
C39 N11 C43 C44 -175.6(12) . . . . ?
C39 N11 C43 C42 1(2) . . . . ?
C39 C38 C36 C35 178.0(13) . . . . ?
C39 C38 C36 C37 -7(2) . . . . ?
C39 C40 C41 C42 0(3) . . . . ?
C19 N5 C15 C14 177.8(10) . . . . ?
C19 N5 C15 C16 -2.6(18) . . . . ?
C19 C18 C17 C16 -3(2) . . . . ?
C19 C20 C21 C22 -175.9(14) . . . . ?
C36 C35 C34 N8 -163.3(12) . . . . ?
C36 C35 C34 C33 14(2) . . . . ?
C36 C38 C39 N11 -163.1(13) . . . . ?
C36 C38 C39 C40 18(3) . . . . ?
C6 N2 C10 C11 174.5(10) . . . . ?
C6 N2 C10 C9 0.0(17) . . . . ?
C6 C5 C4 C3 178.4(13) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C30 N8 C34 C35 172.7(10) . . . . ?
C30 N8 C34 C33 -4.8(17) . . . . ?
C30 C29 C28 C27 -177.7(13) . . . . ?
C33 C32 C31 C30 -1(2) . . . . ?
C43 N11 C39 C38 -179.6(11) . . . . ?
C43 N11 C39 C40 0(2) . . . . ?
C43 C44 C45 C46 -173.7(15) . . . . ?
C43 C42 C41 C40 1(3) . . . . ?
C25 N7 C29 C30 177.4(11) . . . . ?
C25 N7 C29 C28 -3.6(18) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C28 C29 C30 N8 -175.7(12) . . . . ?
C28 C29 C30 C31 9(2) . . . . ?
C44 N12 C48 C47 2(2) . . . . ?
C44 C43 C42 C41 174.9(15) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
C18 C19 C20 N6 174.6(12) . . . . ?
C18 C19 C20 C21 -10(2) . . . . ?
C16 C15 C14 N4 -165.9(12) . . . . ?
C16 C15 C14 C12 16(2) . . . . ?
C48 N12 C44 C43 172.6(12) . . . . ?
C48 N12 C44 C45 -5(2) . . . . ?
C48 C47 C46 C45 -3(2) . . . . ?
C24 N6 C20 C19 175.8(13) . . . . ?
C24 N6 C20 C21 0.2(19) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C4 C5 C6 N2 -170.7(12) . . . . ?
C4 C5 C6 C7 15(2) . . . . ?
C20 N6 C24 C23 -1(2) . . . . ?
C20 C19 C18 C17 -179.8(14) . . . . ?
C23 C22 C21 C20 1(2) . . . . ?
C42 C43 C44 N12 170.2(14) . . . . ?
C42 C43 C44 C45 -12(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_1us
_database_code_depnum_ccdc_archive 'CCDC 2195552'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_1us             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_1us             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.950 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT082_fe4_1us             
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: Time-resoved Laue crystallography. Crystal sample was slightly damaged by the laser beam
;
_vrf_PLAT088_fe4_1us             
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.15 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_1us             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02745 Ang.  
RESPONSE:Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
# end Validation Reply Form


_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5182
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.460
_diffrn_reflns_theta_max         25.460
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4524
_reflns_number_total             5182
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.468
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.1557
_refine_ls_restrained_S_all      1.410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0866P)²+119.2794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3100
_refine_ls_wR_factor_ref         0.3228
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46882(7) 0.42478(16) 0.83367(9) 0.0632(7) Uani 1 1 d . . . . .
Fe0B Fe 0.37805(8) 0.43161(17) 0.64335(9) 0.0686(7) Uani 1 1 d . . . . .
N3 N 0.4502(4) 0.3268(9) 0.7683(5) 0.066(3) Uani 1 1 d . U . . .
N7 N 0.4102(4) 0.3660(10) 0.8356(5) 0.068(3) Uani 1 1 d . U . . .
N11 N 0.6511(4) 0.5803(10) 0.8584(5) 0.071(3) Uani 1 1 d . U . . .
N9 N 0.5122(4) 0.5260(9) 0.8213(5) 0.062(3) Uani 1 1 d . U . . .
N5 N 0.3592(4) 0.2839(10) 0.6006(6) 0.071(3) Uani 1 1 d . U . . .
N2 N 0.5117(4) 0.3118(10) 0.8744(5) 0.065(3) Uani 1 1 d . U . . .
N1 N 0.5035(4) 0.4837(10) 0.9122(5) 0.068(3) Uani 1 1 d . U . . .
N8 N 0.4221(4) 0.5353(10) 0.7996(5) 0.069(3) Uani 1 1 d . U . . .
N10 N 0.5617(4) 0.5332(9) 0.8407(5) 0.059(3) Uani 1 1 d . U . . .
N4 N 0.4153(4) 0.3252(9) 0.7126(5) 0.062(3) Uani 1 1 d . U . . .
N6 N 0.3379(5) 0.4578(10) 0.5439(6) 0.076(3) Uani 1 1 d . U . . .
C11 C 0.4672(5) 0.2266(12) 0.7876(7) 0.066(4) Uani 1 1 d . U . . .
N12 N 0.6946(5) 0.4097(11) 0.8555(5) 0.075(3) Uani 1 1 d . U . . .
F1 F 0.3508(4) -0.0019(11) 0.7878(5) 0.146(5) Uani 1 1 d . . . . .
C35 C 0.4917(6) 0.6256(11) 0.8106(6) 0.064(4) Uani 1 1 d . U . . .
F2 F 0.3191(5) 0.0778(11) 0.7046(6) 0.147(5) Uani 1 1 d . . . . .
F4 F 0.2733(5) 0.0672(10) 0.7445(6) 0.141(5) Uani 1 1 d . . . . .
C15 C 0.3732(5) 0.2005(13) 0.6355(7) 0.071(4) Uani 1 1 d . U . . .
C14 C 0.4081(5) 0.2245(11) 0.6956(7) 0.067(4) Uani 1 1 d . U . . .
C34 C 0.4395(5) 0.6285(13) 0.7920(6) 0.070(4) Uani 1 1 d . U . . .
C29 C 0.3671(5) 0.4263(14) 0.8103(7) 0.075(4) Uani 1 1 d . U . . .
C12 C 0.4385(5) 0.1576(11) 0.7421(7) 0.067(4) Uani 1 1 d . U . . .
C1 C 0.4985(6) 0.5793(14) 0.9291(7) 0.081(4) Uani 1 1 d . U . . .
H1 H 0.472182 0.621672 0.902863 0.097 Uiso 1 1 calc R . . . .
C10 C 0.5056(6) 0.2204(13) 0.8471(7) 0.072(4) Uani 1 1 d . U . . .
C5 C 0.5413(6) 0.4228(14) 0.9534(7) 0.079(4) Uani 1 1 d . U . . .
F3 F 0.2874(5) -0.0739(10) 0.7100(6) 0.142(4) Uani 1 1 d . . . . .
C38 C 0.5719(6) 0.6382(12) 0.8410(6) 0.070(4) Uani 1 1 d . U . . .
C39 C 0.6234(6) 0.6649(13) 0.8596(7) 0.079(5) Uani 1 1 d . U . . .
C19 C 0.3289(6) 0.2708(13) 0.5438(8) 0.078(4) Uani 1 1 d . U . . .
C36 C 0.5305(6) 0.6974(12) 0.8247(7) 0.071(4) Uani 1 1 d . U . . .
C6 C 0.5428(5) 0.3190(13) 0.9319(7) 0.068(4) Uani 1 1 d . U . . .
C30 C 0.3757(6) 0.5262(14) 0.7911(6) 0.072(4) Uani 1 1 d . U . . .
C9 C 0.5311(6) 0.1315(13) 0.8788(8) 0.081(4) Uani 1 1 d . U . . .
H9 H 0.526395 0.067338 0.860823 0.097 Uiso 1 1 calc R . . . .
C7 C 0.5712(6) 0.2356(14) 0.9654(8) 0.088(5) Uani 1 1 d . U . . .
H7 H 0.594345 0.242775 1.004493 0.106 Uiso 1 1 calc R . . . .
C33 C 0.4062(6) 0.7145(12) 0.7722(7) 0.078(4) Uani 1 1 d . U . . .
H33 H 0.416587 0.778800 0.766224 0.094 Uiso 1 1 calc R . . . .
C43 C 0.7005(6) 0.5934(11) 0.8736(7) 0.074(4) Uani 1 1 d . U . . .
C25 C 0.4061(6) 0.2733(14) 0.8556(7) 0.080(4) Uani 1 1 d . U . . .
H25 H 0.434630 0.231053 0.873323 0.096 Uiso 1 1 calc R . . . .
C28 C 0.3225(6) 0.3903(13) 0.8045(7) 0.077(4) Uani 1 1 d . U . . .
H28 H 0.293252 0.430472 0.785485 0.092 Uiso 1 1 calc R . . . .
C44 C 0.7223(6) 0.4956(13) 0.8657(7) 0.077(4) Uani 1 1 d . U . . .
C32 C 0.3579(6) 0.7015(13) 0.7618(7) 0.078(4) Uani 1 1 d . U . . .
H32 H 0.335763 0.757756 0.747430 0.093 Uiso 1 1 calc R . . . .
C31 C 0.3413(6) 0.6114(14) 0.7713(7) 0.082(5) Uani 1 1 d . U . . .
H31 H 0.308968 0.605123 0.765244 0.098 Uiso 1 1 calc R . . . .
C18 C 0.3077(6) 0.1763(14) 0.5179(8) 0.092(5) Uani 1 1 d . U . . .
H18 H 0.286406 0.170012 0.478387 0.110 Uiso 1 1 calc R . . . .
C16 C 0.3525(6) 0.0988(14) 0.6119(8) 0.085(5) Uani 1 1 d . U . . .
H16 H 0.360975 0.040117 0.635238 0.102 Uiso 1 1 calc R . . . .
C48 C 0.7113(6) 0.3248(14) 0.8420(7) 0.084(5) Uani 1 1 d . U . . .
H48 H 0.692518 0.263661 0.833424 0.101 Uiso 1 1 calc R . . . .
C24 C 0.3328(7) 0.5499(14) 0.5159(8) 0.089(5) Uani 1 1 d . U . . .
H24 H 0.345560 0.610276 0.537776 0.107 Uiso 1 1 calc R . . . .
C4 C 0.5734(6) 0.4590(14) 1.0094(7) 0.082(5) Uani 1 1 d . U . . .
H4 H 0.598219 0.415440 1.036900 0.098 Uiso 1 1 calc R . . . .
C2 C 0.5307(7) 0.6169(15) 0.9835(8) 0.089(5) Uani 1 1 d . U . . .
H2 H 0.526255 0.684319 0.992734 0.107 Uiso 1 1 calc R . . . .
C8 C 0.5634(6) 0.1414(14) 0.9376(8) 0.085(5) Uani 1 1 d . U . . .
H8 H 0.580353 0.082607 0.958971 0.102 Uiso 1 1 calc R . . . .
C20 C 0.3193(6) 0.3689(14) 0.5123(8) 0.079(5) Uani 1 1 d . U . . .
C3 C 0.5684(7) 0.5581(16) 1.0237(8) 0.095(5) Uani 1 1 d . U . . .
H3 H 0.590553 0.584399 1.060188 0.114 Uiso 1 1 calc R . . . .
C26 C 0.3620(6) 0.2354(15) 0.8518(8) 0.091(5) Uani 1 1 d . U . . .
H26 H 0.360979 0.170388 0.866274 0.109 Uiso 1 1 calc R . . . .
C13 C 0.4411(7) 0.0420(12) 0.7439(9) 0.100(6) Uani 1 1 d . U . . .
H13A H 0.470570 0.020086 0.779160 0.150 Uiso 1 1 calc GR . . . .
H13B H 0.443160 0.016904 0.712006 0.150 Uiso 1 1 calc GR . . . .
H13C H 0.411423 0.014267 0.741811 0.150 Uiso 1 1 calc GR . . . .
C37 C 0.5264(7) 0.8164(12) 0.8248(8) 0.103(6) Uani 1 1 d . U . . .
H37A H 0.491454 0.836346 0.804592 0.155 Uiso 1 1 calc GR . . . .
H37B H 0.542660 0.846486 0.806278 0.155 Uiso 1 1 calc GR . . . .
H37C H 0.542650 0.840969 0.863720 0.155 Uiso 1 1 calc GR . . . .
C27 C 0.3217(7) 0.2974(15) 0.8263(8) 0.093(5) Uani 1 1 d . U . . .
H27 H 0.291866 0.275261 0.823511 0.111 Uiso 1 1 calc R . . . .
C23 C 0.3103(7) 0.5577(15) 0.4582(8) 0.096(5) Uani 1 1 d . U . . .
H23 H 0.308718 0.621437 0.440984 0.116 Uiso 1 1 calc R . . . .
C47 C 0.7549(7) 0.3236(14) 0.8403(8) 0.089(5) Uani 1 1 d . U . . .
H47 H 0.764608 0.262676 0.830006 0.107 Uiso 1 1 calc R . . . .
C42 C 0.7231(7) 0.6904(14) 0.8920(8) 0.097(6) Uani 1 1 d . U . . .
H42 H 0.756821 0.699615 0.903319 0.117 Uiso 1 1 calc R . . . .
C22 C 0.2897(6) 0.4693(15) 0.4254(8) 0.094(5) Uani 1 1 d . U . . .
H22 H 0.273173 0.472658 0.385585 0.112 Uiso 1 1 calc R . . . .
C17 C 0.3200(6) 0.0928(15) 0.5540(8) 0.094(5) Uani 1 1 d . U . . .
H17 H 0.305357 0.028577 0.538191 0.113 Uiso 1 1 calc R . . . .
C40 C 0.6466(7) 0.7614(14) 0.8773(8) 0.096(6) Uani 1 1 d . U . . .
H40 H 0.628423 0.818451 0.878227 0.115 Uiso 1 1 calc R . . . .
C21 C 0.2940(6) 0.3765(14) 0.4524(7) 0.087(5) Uani 1 1 d . U . . .
H21 H 0.279656 0.316916 0.430295 0.104 Uiso 1 1 calc R . . . .
C45 C 0.7676(6) 0.4959(16) 0.8663(8) 0.100(6) Uani 1 1 d . U . . .
H45 H 0.786551 0.556861 0.875862 0.120 Uiso 1 1 calc R . . . .
C46 C 0.7841(7) 0.4108(16) 0.8534(8) 0.099(6) Uani 1 1 d . U . . .
H46 H 0.814155 0.410682 0.853436 0.119 Uiso 1 1 calc R . . . .
C41 C 0.6956(8) 0.7724(14) 0.8933(9) 0.109(7) Uani 1 1 d . U . . .
H41 H 0.710925 0.837291 0.905550 0.130 Uiso 1 1 calc R . . . .
B1 B 0.3093(9) 0.018(2) 0.7372(11) 0.093(7) Uani 1 1 d . . . . .
C49 C 0.4272(12) -0.151(3) 0.9053(13) 0.153(8) Uani 1 1 d . U . . .
N13 N 0.4079(9) -0.227(2) 0.9026(11) 0.161(8) Uani 1 1 d . U . . .
C50 C 0.4495(9) -0.049(2) 0.9115(11) 0.154(8) Uani 1 1 d . U . . .
H50A H 0.423366 0.001001 0.889074 0.231 Uiso 1 1 calc GR . . . .
H50B H 0.472898 -0.051140 0.898440 0.231 Uiso 1 1 calc GR . . . .
H50C H 0.467055 -0.028352 0.951202 0.231 Uiso 1 1 calc GR . . . .
F6 F 0.916(2) 0.610(4) 0.983(2) 0.168(17) Uani 0.31(3) 1 d D U P A 1
F7 F 0.8459(18) 0.704(4) 0.943(2) 0.166(17) Uani 0.31(3) 1 d D U P A 1
F8 F 0.8561(18) 0.580(4) 1.005(2) 0.174(17) Uani 0.31(3) 1 d D U P A 1
F5 F 0.9042(18) 0.726(4) 1.0364(18) 0.173(17) Uani 0.31(3) 1 d D U P A 1
B2 B 0.8812(13) 0.654(3) 0.9927(15) 0.170(16) Uani 0.31(3) 1 d D U P A 1
B3 B 0.8873(9) 0.6276(16) 1.0002(10) 0.176(11) Uani 0.69(3) 1 d D U P A 2
F12 F 0.9360(9) 0.6500(18) 1.0231(13) 0.206(12) Uani 0.69(3) 1 d D U P A 2
F9 F 0.8595(9) 0.7125(19) 0.9780(11) 0.186(11) Uani 0.69(3) 1 d D U P A 2
F10 F 0.8758(9) 0.5506(16) 0.9630(9) 0.171(11) Uani 0.69(3) 1 d D U P A 2
F11 F 0.8837(11) 0.5934(15) 1.0439(10) 0.165(9) Uani 0.69(3) 1 d D U P A 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
Fe0A N3 2.005(12) . ?
Fe0A N7 1.990(12) . ?
Fe0A N9 2.018(11) . ?
Fe0A N2 1.888(11) . ?
Fe0A N1 1.980(12) . ?
Fe0A N8 1.888(12) . ?
Fe0B N11 2.100(12) 2_656 ?
Fe0B N5 2.139(13) . ?
Fe0B N10 2.128(12) 2_656 ?
Fe0B N4 2.120(12) . ?
Fe0B N6 2.346(13) . ?
Fe0B N12 2.283(13) 2_656 ?
N3 N4 1.328(15) . ?
N3 C11 1.384(18) . ?
N7 C29 1.378(18) . ?
N7 C25 1.341(19) . ?
N11 C39 1.39(2) . ?
N11 C43 1.372(18) . ?
N9 N10 1.339(14) . ?
N9 C35 1.387(17) . ?
N5 C15 1.345(19) . ?
N5 C19 1.339(19) . ?
N2 C10 1.348(19) . ?
N2 C6 1.349(18) . ?
N1 C1 1.346(19) . ?
N1 C5 1.370(19) . ?
N8 C34 1.370(19) . ?
N8 C30 1.336(18) . ?
N10 C38 1.382(18) . ?
N4 C14 1.351(17) . ?
N6 C24 1.37(2) . ?
N6 C20 1.362(19) . ?
C11 C12 1.40(2) . ?
C11 C10 1.43(2) . ?
N12 C44 1.334(19) . ?
N12 C48 1.34(2) . ?
F1 B1 1.33(2) . ?
C35 C34 1.42(2) . ?
C35 C36 1.40(2) . ?
F2 B1 1.32(2) . ?
F4 B1 1.39(3) . ?
C15 C14 1.45(2) . ?
C15 C16 1.45(2) . ?
C14 C12 1.41(2) . ?
C34 C33 1.41(2) . ?
C29 C30 1.46(2) . ?
C29 C28 1.39(2) . ?
C12 C13 1.48(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.37(2) . ?
C10 C9 1.40(2) . ?
C5 C6 1.47(2) . ?
C5 C4 1.40(2) . ?
F3 B1 1.37(2) . ?
C38 C39 1.44(2) . ?
C38 C36 1.35(2) . ?
C39 C40 1.39(2) . ?
C19 C18 1.38(2) . ?
C19 C20 1.46(2) . ?
C36 C37 1.53(2) . ?
C6 C7 1.38(2) . ?
C30 C31 1.42(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.38(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.38(2) . ?
C33 H33 0.9300 . ?
C33 C32 1.38(2) . ?
C43 C44 1.49(2) . ?
C43 C42 1.39(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.40(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.34(2) . ?
C44 C45 1.39(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.34(2) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.37(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.36(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.38(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.35(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.36(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.34(2) . ?
C8 H8 0.9300 . ?
C20 C21 1.40(2) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.33(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.38(2) . ?
C47 H47 0.9300 . ?
C47 C46 1.36(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.37(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.37(2) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.35(2) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.33(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.13(4) . ?
C49 C50 1.45(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.37(3) . ?
F7 B2 1.37(3) . ?
F8 B2 1.37(3) . ?
F5 B2 1.37(3) . ?
B3 F12 1.328(18) . ?
B3 F9 1.324(18) . ?
B3 F10 1.324(17) . ?
B3 F11 1.330(18) . ?

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
N3 Fe0A N9 99.3(5) . . ?
N7 Fe0A N3 86.7(5) . . ?
N7 Fe0A N9 160.5(5) . . ?
N2 Fe0A N3 80.3(5) . . ?
N2 Fe0A N7 93.8(5) . . ?
N2 Fe0A N9 105.4(5) . . ?
N2 Fe0A N1 80.6(5) . . ?
N2 Fe0A N8 171.9(5) . . ?
N1 Fe0A N3 160.8(5) . . ?
N1 Fe0A N7 96.0(5) . . ?
N1 Fe0A N9 84.4(5) . . ?
N8 Fe0A N3 103.9(5) . . ?
N8 Fe0A N7 79.7(5) . . ?
N8 Fe0A N9 80.9(5) . . ?
N8 Fe0A N1 95.2(5) . . ?
N11 Fe0B N5 143.1(5) 2_656 . ?
N11 Fe0B N10 76.7(5) 2_656 2_656 ?
N11 Fe0B N4 129.3(5) 2_656 . ?
N11 Fe0B N6 83.2(5) 2_656 . ?
N11 Fe0B N12 72.3(5) 2_656 2_656 ?
N5 Fe0B N6 70.5(5) . . ?
N5 Fe0B N12 84.7(4) . 2_656 ?
N10 Fe0B N5 127.9(4) 2_656 . ?
N10 Fe0B N6 91.7(4) 2_656 . ?
N10 Fe0B N12 147.0(5) 2_656 2_656 ?
N4 Fe0B N5 77.5(5) . . ?
N4 Fe0B N10 101.4(4) . 2_656 ?
N4 Fe0B N6 146.9(5) . . ?
N4 Fe0B N12 89.6(5) . 2_656 ?
N12 Fe0B N6 95.7(5) 2_656 . ?
N4 N3 Fe0A 135.4(9) . . ?
N4 N3 C11 110.0(12) . . ?
C11 N3 Fe0A 111.5(10) . . ?
C29 N7 Fe0A 115.7(11) . . ?
C25 N7 Fe0A 128.9(11) . . ?
C25 N7 C29 115.3(14) . . ?
C39 N11 Fe0B 116.4(9) . 2_656 ?
C43 N11 Fe0B 121.1(10) . 2_656 ?
C43 N11 C39 120.1(13) . . ?
N10 N9 Fe0A 134.6(9) . . ?
N10 N9 C35 108.8(11) . . ?
C35 N9 Fe0A 110.9(9) . . ?
C15 N5 Fe0B 115.0(10) . . ?
C19 N5 Fe0B 124.7(12) . . ?
C19 N5 C15 119.5(14) . . ?
C10 N2 Fe0A 119.2(10) . . ?
C10 N2 C6 120.7(13) . . ?
C6 N2 Fe0A 119.3(10) . . ?
C1 N1 Fe0A 128.5(11) . . ?
C1 N1 C5 116.1(14) . . ?
C5 N1 Fe0A 114.9(11) . . ?
C34 N8 Fe0A 117.9(9) . . ?
C30 N8 Fe0A 120.0(12) . . ?
C30 N8 C34 121.4(13) . . ?
N9 N10 Fe0B 137.8(9) . 2_656 ?
N9 N10 C38 106.3(11) . . ?
C38 N10 Fe0B 114.9(10) . 2_656 ?
N3 N4 Fe0B 138.6(9) . . ?
N3 N4 C14 107.3(12) . . ?
C14 N4 Fe0B 113.2(10) . . ?
C24 N6 Fe0B 127.2(11) . . ?
C20 N6 Fe0B 114.0(11) . . ?
C20 N6 C24 118.7(15) . . ?
N3 C11 C12 108.0(13) . . ?
N3 C11 C10 114.2(14) . . ?
C12 C11 C10 137.6(15) . . ?
C44 N12 Fe0B 115.4(11) . 2_656 ?
C44 N12 C48 115.5(14) . . ?
C48 N12 Fe0B 128.9(11) . 2_656 ?
N9 C35 C34 114.2(13) . . ?
N9 C35 C36 108.4(13) . . ?
C36 C35 C34 137.3(15) . . ?
N5 C15 C14 114.1(14) . . ?
N5 C15 C16 119.8(15) . . ?
C16 C15 C14 126.2(16) . . ?
N4 C14 C15 118.9(14) . . ?
N4 C14 C12 111.1(14) . . ?
C12 C14 C15 130.0(15) . . ?
N8 C34 C35 112.8(13) . . ?
N8 C34 C33 118.3(14) . . ?
C33 C34 C35 128.7(16) . . ?
N7 C29 C30 111.2(13) . . ?
N7 C29 C28 121.3(16) . . ?
C28 C29 C30 127.4(15) . . ?
C11 C12 C14 103.3(13) . . ?
C11 C12 C13 127.1(16) . . ?
C14 C12 C13 129.6(16) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(17) . . ?
C2 C1 H1 118.6 . . ?
N2 C10 C11 111.9(14) . . ?
N2 C10 C9 119.7(16) . . ?
C9 C10 C11 128.0(16) . . ?
N1 C5 C6 112.4(14) . . ?
N1 C5 C4 121.7(17) . . ?
C4 C5 C6 125.9(16) . . ?
N10 C38 C39 116.2(14) . . ?
C36 C38 N10 111.7(13) . . ?
C36 C38 C39 132.1(15) . . ?
N11 C39 C38 112.9(14) . . ?
C40 C39 N11 119.4(15) . . ?
C40 C39 C38 127.7(17) . . ?
N5 C19 C18 124.1(16) . . ?
N5 C19 C20 112.2(15) . . ?
C18 C19 C20 123.7(17) . . ?
C35 C36 C37 126.7(15) . . ?
C38 C36 C35 104.6(13) . . ?
C38 C36 C37 128.6(15) . . ?
N2 C6 C5 112.0(13) . . ?
N2 C6 C7 122.6(16) . . ?
C7 C6 C5 125.4(17) . . ?
N8 C30 C29 113.2(14) . . ?
N8 C30 C31 121.6(16) . . ?
C31 C30 C29 124.8(15) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.5(17) . . ?
C8 C9 H9 120.8 . . ?
C6 C7 H7 121.8 . . ?
C8 C7 C6 116.4(17) . . ?
C8 C7 H7 121.8 . . ?
C34 C33 H33 120.6 . . ?
C32 C33 C34 118.8(15) . . ?
C32 C33 H33 120.6 . . ?
N11 C43 C44 111.7(13) . . ?
N11 C43 C42 119.5(15) . . ?
C42 C43 C44 128.7(15) . . ?
N7 C25 H25 117.5 . . ?
N7 C25 C26 125.0(16) . . ?
C26 C25 H25 117.5 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(16) . . ?
C27 C28 H28 120.2 . . ?
N12 C44 C43 115.7(14) . . ?
N12 C44 C45 122.7(17) . . ?
C45 C44 C43 121.6(16) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 C33 123.2(16) . . ?
C31 C32 H32 118.4 . . ?
C30 C31 H31 121.7 . . ?
C32 C31 C30 116.6(15) . . ?
C32 C31 H31 121.7 . . ?
C19 C18 H18 122.0 . . ?
C17 C18 C19 116.0(17) . . ?
C17 C18 H18 122.0 . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 117.1(17) . . ?
C17 C16 H16 121.5 . . ?
N12 C48 H48 118.5 . . ?
N12 C48 C47 123.0(17) . . ?
C47 C48 H48 118.5 . . ?
N6 C24 H24 118.3 . . ?
C23 C24 N6 123.5(17) . . ?
C23 C24 H24 118.3 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(17) . . ?
C3 C4 H4 120.0 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(19) . . ?
C3 C2 H2 119.4 . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 122.0(16) . . ?
C7 C8 H8 119.0 . . ?
N6 C20 C19 117.2(15) . . ?
N6 C20 C21 118.4(17) . . ?
C21 C20 C19 124.4(16) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 C4 118.2(18) . . ?
C2 C3 H3 120.9 . . ?
C25 C26 H26 121.8 . . ?
C27 C26 C25 116.4(18) . . ?
C27 C26 H26 121.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 H27 118.8 . . ?
C26 C27 C28 122.3(17) . . ?
C26 C27 H27 118.8 . . ?
C24 C23 H23 120.7 . . ?
C24 C23 C22 118.5(19) . . ?
C22 C23 H23 120.7 . . ?
C48 C47 H47 119.7 . . ?
C46 C47 C48 120.6(18) . . ?
C46 C47 H47 119.7 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.7(17) . . ?
C41 C42 H42 120.1 . . ?
C23 C22 H22 120.5 . . ?
C21 C22 C23 119.0(17) . . ?
C21 C22 H22 120.5 . . ?
C18 C17 H17 118.3 . . ?
C16 C17 C18 123.4(17) . . ?
C16 C17 H17 118.3 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.7(18) . . ?
C41 C40 H40 120.1 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.7(17) . . ?
C22 C21 H21 119.1 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.3(18) . . ?
C46 C45 H45 119.4 . . ?
C47 C46 H46 121.6 . . ?
C45 C46 C47 116.7(18) . . ?
C45 C46 H46 121.6 . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.6(17) . . ?
C40 C41 H41 119.2 . . ?
F1 B1 F4 111(2) . . ?
F1 B1 F3 110(2) . . ?
F2 B1 F1 111.7(18) . . ?
F2 B1 F4 108(2) . . ?
F2 B1 F3 111(2) . . ?
F3 B1 F4 105.1(16) . . ?
N13 C49 C50 174(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 108(2) . . ?
F6 B2 F5 110(2) . . ?
F7 B2 F5 109(2) . . ?
F8 B2 F6 112(2) . . ?
F8 B2 F7 107(2) . . ?
F8 B2 F5 111(2) . . ?
F12 B3 F11 104.8(19) . . ?
F9 B3 F12 110.3(18) . . ?
F9 B3 F11 109.9(18) . . ?
F10 B3 F12 108.0(18) . . ?
F10 B3 F9 114(2) . . ?
F10 B3 F11 109.0(18) . . ?

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
Fe0A N3 N4 Fe0B 36(2) . . . . ?
Fe0A N3 N4 C14 -155.9(11) . . . . ?
Fe0A N3 C11 C12 158.9(9) . . . . ?
Fe0A N3 C11 C10 -17.5(15) . . . . ?
Fe0A N7 C29 C30 -4.4(16) . . . . ?
Fe0A N7 C29 C28 174.4(12) . . . . ?
Fe0A N7 C25 C26 -175.6(13) . . . . ?
Fe0A N9 N10 Fe0B 41(2) . . . 2_656 ?
Fe0A N9 N10 C38 -151.1(11) . . . . ?
Fe0A N9 C35 C34 -19.9(15) . . . . ?
Fe0A N9 C35 C36 156.9(10) . . . . ?
Fe0A N2 C10 C11 3.5(17) . . . . ?
Fe0A N2 C10 C9 -169.2(11) . . . . ?
Fe0A N2 C6 C5 -5.8(16) . . . . ?
Fe0A N2 C6 C7 172.9(11) . . . . ?
Fe0A N1 C1 C2 -168.8(12) . . . . ?
Fe0A N1 C5 C6 -9.1(16) . . . . ?
Fe0A N1 C5 C4 171.9(12) . . . . ?
Fe0A N8 C34 C35 1.4(17) . . . . ?
Fe0A N8 C34 C33 -173.6(11) . . . . ?
Fe0A N8 C30 C29 -0.2(17) . . . . ?
Fe0A N8 C30 C31 173.3(11) . . . . ?
Fe0B N11 C39 C38 -18.9(17) 2_656 . . . ?
Fe0B N11 C39 C40 161.3(13) 2_656 . . . ?
Fe0B N11 C43 C44 22.2(18) 2_656 . . . ?
Fe0B N11 C43 C42 -159.6(13) 2_656 . . . ?
Fe0B N5 C15 C14 -13.0(16) . . . . ?
Fe0B N5 C15 C16 165.4(11) . . . . ?
Fe0B N5 C19 C18 -164.5(13) . . . . ?
Fe0B N5 C19 C20 13.5(19) . . . . ?
Fe0B N10 C38 C39 -8.1(18) 2_656 . . . ?
Fe0B N10 C38 C36 173.5(10) 2_656 . . . ?
Fe0B N4 C14 C15 -6.0(16) . . . . ?
Fe0B N4 C14 C12 172.7(9) . . . . ?
Fe0B N6 C24 C23 178.0(13) . . . . ?
Fe0B N6 C20 C19 -3.0(17) . . . . ?
Fe0B N6 C20 C21 179.0(11) . . . . ?
Fe0B N12 C44 C43 -2.6(18) 2_656 . . . ?
Fe0B N12 C44 C45 -179.7(13) 2_656 . . . ?
Fe0B N12 C48 C47 176.5(12) 2_656 . . . ?
N3 Fe0A N2 C10 -10.3(11) . . . . ?
N3 Fe0A N2 C6 179.3(11) . . . . ?
N3 Fe0A N8 C34 -107.2(11) . . . . ?
N3 Fe0A N8 C30 82.2(12) . . . . ?
N3 N4 C14 C15 -177.2(12) . . . . ?
N3 N4 C14 C12 1.5(15) . . . . ?
N3 C11 C12 C14 4.9(15) . . . . ?
N3 C11 C12 C13 -175.9(14) . . . . ?
N3 C11 C10 N2 9.8(18) . . . . ?
N3 C11 C10 C9 -178.2(14) . . . . ?
N7 Fe0A N2 C10 75.6(11) . . . . ?
N7 Fe0A N2 C6 -94.7(11) . . . . ?
N7 Fe0A N8 C34 168.9(12) . . . . ?
N7 Fe0A N8 C30 -1.7(11) . . . . ?
N7 C29 C30 N8 3.0(19) . . . . ?
N7 C29 C30 C31 -170.2(14) . . . . ?
N7 C29 C28 C27 3(2) . . . . ?
N7 C25 C26 C27 0(3) . . . . ?
N11 C39 C40 C41 0(3) . . . . ?
N11 C43 C44 N12 -11(2) . . . . ?
N11 C43 C44 C45 165.8(16) . . . . ?
N11 C43 C42 C41 -2(3) . . . . ?
N9 Fe0A N2 C10 -107.4(11) . . . . ?
N9 Fe0A N2 C6 82.2(11) . . . . ?
N9 Fe0A N8 C34 -9.7(11) . . . . ?
N9 Fe0A N8 C30 179.6(12) . . . . ?
N9 N10 C38 C39 -178.8(13) . . . . ?
N9 N10 C38 C36 2.8(17) . . . . ?
N9 C35 C34 N8 12.7(19) . . . . ?
N9 C35 C34 C33 -172.9(15) . . . . ?
N9 C35 C36 C38 2.2(17) . . . . ?
N9 C35 C36 C37 -174.3(15) . . . . ?
N5 C15 C14 N4 12.8(19) . . . . ?
N5 C15 C14 C12 -165.5(14) . . . . ?
N5 C15 C16 C17 1(2) . . . . ?
N5 C19 C18 C17 -1(3) . . . . ?
N5 C19 C20 N6 -6(2) . . . . ?
N5 C19 C20 C21 172.2(15) . . . . ?
N2 C10 C9 C8 -2(2) . . . . ?
N2 C6 C7 C8 -5(2) . . . . ?
N1 Fe0A N2 C10 171.1(11) . . . . ?
N1 Fe0A N2 C6 0.7(11) . . . . ?
N1 Fe0A N8 C34 73.8(11) . . . . ?
N1 Fe0A N8 C30 -96.9(11) . . . . ?
N1 C1 C2 C3 -2(3) . . . . ?
N1 C5 C6 N2 9.4(18) . . . . ?
N1 C5 C6 C7 -169.1(14) . . . . ?
N1 C5 C4 C3 -2(3) . . . . ?
N8 C34 C33 C32 1(2) . . . . ?
N8 C30 C31 C32 0(2) . . . . ?
N10 N9 C35 C34 -177.4(12) . . . . ?
N10 N9 C35 C36 -0.6(16) . . . . ?
N10 C38 C39 N11 18(2) . . . . ?
N10 C38 C39 C40 -162.7(16) . . . . ?
N10 C38 C36 C35 -3.1(18) . . . . ?
N10 C38 C36 C37 173.3(16) . . . . ?
N4 N3 C11 C12 -4.4(16) . . . . ?
N4 N3 C11 C10 179.1(12) . . . . ?
N4 C14 C12 C11 -4.0(15) . . . . ?
N4 C14 C12 C13 176.9(14) . . . . ?
N6 C24 C23 C22 2(3) . . . . ?
N6 C20 C21 C22 3(3) . . . . ?
C11 N3 N4 Fe0B -165.9(10) . . . . ?
C11 N3 N4 C14 1.8(15) . . . . ?
C11 C10 C9 C8 -173.5(15) . . . . ?
N12 C44 C45 C46 4(3) . . . . ?
N12 C48 C47 C46 1(3) . . . . ?
C35 N9 N10 Fe0B -168.6(10) . . . 2_656 ?
C35 N9 N10 C38 -1.3(15) . . . . ?
C35 C34 C33 C32 -173.5(15) . . . . ?
C15 N5 C19 C18 4(2) . . . . ?
C15 N5 C19 C20 -177.5(13) . . . . ?
C15 C14 C12 C11 174.4(15) . . . . ?
C15 C14 C12 C13 -5(3) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
C14 C15 C16 C17 179.6(15) . . . . ?
C34 N8 C30 C29 -170.5(13) . . . . ?
C34 N8 C30 C31 3(2) . . . . ?
C34 C35 C36 C38 177.9(18) . . . . ?
C34 C35 C36 C37 1(3) . . . . ?
C34 C33 C32 C31 2(3) . . . . ?
C29 N7 C25 C26 1(2) . . . . ?
C29 C30 C31 C32 172.4(15) . . . . ?
C29 C28 C27 C26 -3(3) . . . . ?
C12 C11 C10 N2 -165.2(16) . . . . ?
C12 C11 C10 C9 7(3) . . . . ?
C1 N1 C5 C6 177.9(13) . . . . ?
C1 N1 C5 C4 -1(2) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C10 N2 C6 C5 -175.9(12) . . . . ?
C10 N2 C6 C7 3(2) . . . . ?
C10 C11 C12 C14 -179.8(17) . . . . ?
C10 C11 C12 C13 -1(3) . . . . ?
C10 C9 C8 C7 0(2) . . . . ?
C5 N1 C1 C2 3(2) . . . . ?
C5 C6 C7 C8 173.6(15) . . . . ?
C5 C4 C3 C2 3(3) . . . . ?
C38 C39 C40 C41 -179.9(18) . . . . ?
C39 N11 C43 C44 -176.2(14) . . . . ?
C39 N11 C43 C42 2(2) . . . . ?
C39 C38 C36 C35 178.9(17) . . . . ?
C39 C38 C36 C37 -5(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C19 N5 C15 C14 177.0(13) . . . . ?
C19 N5 C15 C16 -5(2) . . . . ?
C19 C18 C17 C16 -2(3) . . . . ?
C19 C20 C21 C22 -174.6(16) . . . . ?
C36 C35 C34 N8 -162.7(17) . . . . ?
C36 C35 C34 C33 12(3) . . . . ?
C36 C38 C39 N11 -164.5(17) . . . . ?
C36 C38 C39 C40 15(3) . . . . ?
C6 N2 C10 C11 173.7(12) . . . . ?
C6 N2 C10 C9 1(2) . . . . ?
C6 C5 C4 C3 179.2(16) . . . . ?
C6 C7 C8 C9 4(2) . . . . ?
C30 N8 C34 C35 172.0(13) . . . . ?
C30 N8 C34 C33 -3(2) . . . . ?
C30 C29 C28 C27 -177.9(17) . . . . ?
C33 C32 C31 C30 -2(3) . . . . ?
C43 N11 C39 C38 178.6(14) . . . . ?
C43 N11 C39 C40 -1(2) . . . . ?
C43 C44 C45 C46 -173.1(17) . . . . ?
C43 C42 C41 C40 0(3) . . . . ?
C25 N7 C29 C30 178.7(13) . . . . ?
C25 N7 C29 C28 -2(2) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C28 C29 C30 N8 -175.8(15) . . . . ?
C28 C29 C30 C31 11(3) . . . . ?
C44 N12 C48 C47 2(2) . . . . ?
C44 C43 C42 C41 176.3(18) . . . . ?
C44 C45 C46 C47 -1(3) . . . . ?
C18 C19 C20 N6 172.4(15) . . . . ?
C18 C19 C20 C21 -10(3) . . . . ?
C16 C15 C14 N4 -165.4(14) . . . . ?
C16 C15 C14 C12 16(3) . . . . ?
C48 N12 C44 C43 172.7(14) . . . . ?
C48 N12 C44 C45 -4(2) . . . . ?
C48 C47 C46 C45 -2(3) . . . . ?
C24 N6 C20 C19 175.3(14) . . . . ?
C24 N6 C20 C21 -3(2) . . . . ?
C24 C23 C22 C21 -2(3) . . . . ?
C4 C5 C6 N2 -171.5(15) . . . . ?
C4 C5 C6 C7 10(3) . . . . ?
C20 N6 C24 C23 0(3) . . . . ?
C20 C19 C18 C17 -178.8(16) . . . . ?
C23 C22 C21 C20 -1(3) . . . . ?
C42 C43 C44 N12 170.6(17) . . . . ?
C42 C43 C44 C45 -12(3) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       'Spin crossover'
####################################################################### 
# 
# 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_fe4_10ns
_database_code_depnum_ccdc_archive 'CCDC 2195574'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_10ns            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_10ns            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.956 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_10ns            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.22 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_10ns            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01698 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
# end Validation Reply Form

_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5237
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.493
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4786
_reflns_number_total             5237
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.1062
_refine_ls_restrained_S_all      1.308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1076P)²+57.5780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.2568
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46872(5) 0.42546(9) 0.83354(6) 0.0539(4) Uani 1 1 d . . . . .
Fe0B Fe 0.37801(5) 0.43143(10) 0.64321(6) 0.0586(5) Uani 1 1 d . . . . .
N3 N 0.4505(3) 0.3264(5) 0.7686(3) 0.0557(18) Uani 1 1 d . U . . .
N7 N 0.4103(3) 0.3672(6) 0.8354(3) 0.0546(18) Uani 1 1 d . U . . .
N11 N 0.6509(3) 0.5821(6) 0.8583(3) 0.061(2) Uani 1 1 d . U . . .
N9 N 0.5122(3) 0.5257(6) 0.8214(3) 0.0540(18) Uani 1 1 d . U . . .
N5 N 0.3595(3) 0.2832(6) 0.6015(4) 0.061(2) Uani 1 1 d . U . . .
N2 N 0.5120(3) 0.3118(6) 0.8744(3) 0.0574(19) Uani 1 1 d . U . . .
N1 N 0.5038(3) 0.4840(6) 0.9132(3) 0.060(2) Uani 1 1 d . U . . .
N8 N 0.4225(3) 0.5376(6) 0.7994(3) 0.0570(19) Uani 1 1 d . U . . .
N10 N 0.5610(3) 0.5341(5) 0.8401(3) 0.0511(18) Uani 1 1 d . U . . .
N4 N 0.4159(3) 0.3252(6) 0.7129(4) 0.0576(19) Uani 1 1 d . U . . .
N6 N 0.3386(3) 0.4580(7) 0.5441(4) 0.070(2) Uani 1 1 d . U . . .
C11 C 0.4665(3) 0.2280(7) 0.7867(4) 0.057(2) Uani 1 1 d . U . . .
N12 N 0.6948(3) 0.4110(7) 0.8555(3) 0.067(2) Uani 1 1 d . U . . .
F1 F 0.3514(3) -0.0019(8) 0.7880(3) 0.135(3) Uani 1 1 d . . . . .
C35 C 0.4918(3) 0.6245(7) 0.8098(4) 0.053(2) Uani 1 1 d . U . . .
F2 F 0.3186(3) 0.0790(7) 0.7039(4) 0.137(3) Uani 1 1 d . . . . .
F4 F 0.2734(3) 0.0684(6) 0.7445(4) 0.128(3) Uani 1 1 d . . . . .
C15 C 0.3733(4) 0.1986(8) 0.6359(4) 0.063(2) Uani 1 1 d . U . . .
C14 C 0.4078(3) 0.2217(7) 0.6956(4) 0.059(2) Uani 1 1 d . U . . .
C34 C 0.4393(4) 0.6315(7) 0.7920(4) 0.061(2) Uani 1 1 d . U . . .
C29 C 0.3678(4) 0.4269(8) 0.8096(4) 0.065(3) Uani 1 1 d . U . . .
C12 C 0.4392(4) 0.1579(7) 0.7422(5) 0.061(2) Uani 1 1 d . U . . .
C1 C 0.4987(4) 0.5801(8) 0.9292(4) 0.070(3) Uani 1 1 d . U . . .
H1 H 0.472546 0.622291 0.902519 0.084 Uiso 1 1 calc R . . . .
C10 C 0.5046(3) 0.2191(7) 0.8470(4) 0.060(2) Uani 1 1 d . U . . .
C5 C 0.5410(4) 0.4223(8) 0.9525(4) 0.064(3) Uani 1 1 d . U . . .
F3 F 0.2867(3) -0.0746(6) 0.7096(4) 0.132(3) Uani 1 1 d . . . . .
C38 C 0.5721(4) 0.6377(7) 0.8411(4) 0.058(2) Uani 1 1 d . U . . .
C39 C 0.6232(4) 0.6633(8) 0.8588(4) 0.070(3) Uani 1 1 d . U . . .
C19 C 0.3285(4) 0.2728(8) 0.5440(5) 0.068(3) Uani 1 1 d . U . . .
C36 C 0.5294(4) 0.6972(7) 0.8239(4) 0.061(2) Uani 1 1 d . U . . .
C6 C 0.5431(3) 0.3194(8) 0.9320(4) 0.059(2) Uani 1 1 d . U . . .
C30 C 0.3754(4) 0.5279(8) 0.7912(4) 0.061(2) Uani 1 1 d . U . . .
C9 C 0.5312(4) 0.1307(8) 0.8786(5) 0.069(3) Uani 1 1 d . U . . .
H9 H 0.527265 0.066933 0.860469 0.083 Uiso 1 1 calc R . . . .
C7 C 0.5708(4) 0.2344(9) 0.9647(5) 0.078(3) Uani 1 1 d . U . . .
H7 H 0.593635 0.241104 1.003981 0.093 Uiso 1 1 calc R . . . .
C33 C 0.4065(4) 0.7159(8) 0.7716(4) 0.072(3) Uani 1 1 d . U . . .
H33 H 0.416852 0.779228 0.764474 0.086 Uiso 1 1 calc R . . . .
C43 C 0.6998(4) 0.5942(8) 0.8736(4) 0.071(3) Uani 1 1 d . U . . .
C25 C 0.4068(4) 0.2727(8) 0.8559(4) 0.070(3) Uani 1 1 d . U . . .
H25 H 0.435376 0.230505 0.873931 0.084 Uiso 1 1 calc R . . . .
C28 C 0.3230(4) 0.3920(9) 0.8044(5) 0.076(3) Uani 1 1 d . U . . .
H28 H 0.294310 0.434006 0.786390 0.091 Uiso 1 1 calc R . . . .
C44 C 0.7227(4) 0.4985(8) 0.8667(4) 0.070(3) Uani 1 1 d . U . . .
C32 C 0.3584(4) 0.7053(8) 0.7619(5) 0.074(3) Uani 1 1 d . U . . .
H32 H 0.336647 0.762276 0.749132 0.089 Uiso 1 1 calc R . . . .
C31 C 0.3423(4) 0.6123(9) 0.7709(4) 0.074(3) Uani 1 1 d . U . . .
H31 H 0.309560 0.605294 0.763681 0.089 Uiso 1 1 calc R . . . .
C18 C 0.3080(4) 0.1770(9) 0.5191(5) 0.076(3) Uani 1 1 d . U . . .
H18 H 0.286821 0.170670 0.479566 0.092 Uiso 1 1 calc R . . . .
C16 C 0.3523(4) 0.1001(9) 0.6125(5) 0.078(3) Uani 1 1 d . U . . .
H16 H 0.360458 0.041979 0.636157 0.093 Uiso 1 1 calc R . . . .
C48 C 0.7105(4) 0.3256(9) 0.8420(4) 0.074(3) Uani 1 1 d . U . . .
H48 H 0.691193 0.265200 0.833389 0.089 Uiso 1 1 calc R . . . .
C24 C 0.3329(4) 0.5481(9) 0.5159(5) 0.078(3) Uani 1 1 d . U . . .
H24 H 0.345346 0.608703 0.537608 0.094 Uiso 1 1 calc R . . . .
C4 C 0.5737(4) 0.4569(9) 1.0086(5) 0.075(3) Uani 1 1 d . U . . .
H4 H 0.598582 0.412871 1.035700 0.090 Uiso 1 1 calc R . . . .
C2 C 0.5306(4) 0.6188(9) 0.9838(5) 0.076(3) Uani 1 1 d . U . . .
H2 H 0.526273 0.685943 0.993408 0.091 Uiso 1 1 calc R . . . .
C8 C 0.5636(4) 0.1404(9) 0.9377(5) 0.078(3) Uani 1 1 d . U . . .
H8 H 0.580643 0.081873 0.959248 0.093 Uiso 1 1 calc R . . . .
C20 C 0.3189(4) 0.3702(9) 0.5118(5) 0.070(3) Uani 1 1 d . U . . .
C3 C 0.5687(4) 0.5567(10) 1.0232(5) 0.082(3) Uani 1 1 d . U . . .
H3 H 0.591104 0.581949 1.059899 0.098 Uiso 1 1 calc R . . . .
C26 C 0.3619(4) 0.2362(9) 0.8510(5) 0.082(3) Uani 1 1 d . U . . .
H26 H 0.360725 0.170984 0.865193 0.098 Uiso 1 1 calc R . . . .
C13 C 0.4419(5) 0.0410(8) 0.7449(5) 0.086(3) Uani 1 1 d . U . . .
H13A H 0.473567 0.019607 0.777499 0.128 Uiso 1 1 calc GR . . . .
H13B H 0.439017 0.014309 0.710435 0.128 Uiso 1 1 calc GR . . . .
H13C H 0.414658 0.014219 0.748471 0.128 Uiso 1 1 calc GR . . . .
C37 C 0.5256(4) 0.8145(8) 0.8240(5) 0.087(3) Uani 1 1 d . U . . .
H37A H 0.491330 0.835384 0.797568 0.130 Uiso 1 1 calc GR . . . .
H37B H 0.547403 0.844864 0.812609 0.130 Uiso 1 1 calc GR . . . .
H37C H 0.535624 0.838011 0.861918 0.130 Uiso 1 1 calc GR . . . .
C27 C 0.3207(4) 0.2976(9) 0.8254(5) 0.082(3) Uani 1 1 d . U . . .
H27 H 0.290720 0.275261 0.822035 0.098 Uiso 1 1 calc R . . . .
C23 C 0.3101(4) 0.5565(10) 0.4579(5) 0.083(3) Uani 1 1 d . U . . .
H23 H 0.308303 0.620441 0.440766 0.099 Uiso 1 1 calc R . . . .
C47 C 0.7545(4) 0.3223(9) 0.8400(5) 0.079(3) Uani 1 1 d . U . . .
H47 H 0.764046 0.261751 0.829275 0.095 Uiso 1 1 calc R . . . .
C42 C 0.7231(5) 0.6917(10) 0.8923(6) 0.094(4) Uani 1 1 d . U . . .
H42 H 0.756738 0.700621 0.903296 0.113 Uiso 1 1 calc R . . . .
C22 C 0.2898(4) 0.4678(10) 0.4250(5) 0.088(3) Uani 1 1 d . U . . .
H22 H 0.273208 0.471214 0.385148 0.105 Uiso 1 1 calc R . . . .
C17 C 0.3199(5) 0.0914(10) 0.5545(6) 0.086(3) Uani 1 1 d . U . . .
H17 H 0.305685 0.026975 0.538653 0.104 Uiso 1 1 calc R . . . .
C40 C 0.6465(4) 0.7616(8) 0.8769(5) 0.081(3) Uani 1 1 d . U . . .
H40 H 0.628034 0.818703 0.877021 0.097 Uiso 1 1 calc R . . . .
C21 C 0.2945(4) 0.3749(10) 0.4519(5) 0.083(3) Uani 1 1 d . U . . .
H21 H 0.281371 0.314431 0.430290 0.100 Uiso 1 1 calc R . . . .
C45 C 0.7675(4) 0.4993(11) 0.8666(6) 0.094(4) Uani 1 1 d . U . . .
H45 H 0.786217 0.560319 0.874750 0.113 Uiso 1 1 calc R . . . .
C46 C 0.7835(4) 0.4108(11) 0.8544(6) 0.092(4) Uani 1 1 d . U . . .
H46 H 0.814123 0.409687 0.855842 0.111 Uiso 1 1 calc R . . . .
C41 C 0.6961(5) 0.7729(10) 0.8941(6) 0.103(4) Uani 1 1 d . U . . .
H41 H 0.711634 0.837327 0.907427 0.123 Uiso 1 1 calc R . . . .
B1 B 0.3090(5) 0.0174(13) 0.7365(7) 0.087(4) Uani 1 1 d . . . . .
C49 C 0.4275(7) -0.1479(18) 0.9050(8) 0.130(5) Uani 1 1 d . U . . .
N13 N 0.4076(6) -0.2258(13) 0.9018(6) 0.139(5) Uani 1 1 d . U . . .
C50 C 0.4498(7) -0.0476(14) 0.9106(7) 0.142(5) Uani 1 1 d . U . . .
H50A H 0.430652 -0.010032 0.875139 0.213 Uiso 1 1 calc GR . . . .
H50B H 0.483936 -0.055934 0.919565 0.213 Uiso 1 1 calc GR . . . .
H50C H 0.449651 -0.009513 0.940831 0.213 Uiso 1 1 calc GR . . . .
F6 F 0.9146(15) 0.613(3) 0.9852(14) 0.173(12) Uani 0.330(19) 1 d D U P A 1
F7 F 0.8449(15) 0.699(3) 0.9461(14) 0.176(13) Uani 0.330(19) 1 d D U P A 1
F8 F 0.8560(14) 0.581(3) 1.0085(15) 0.178(12) Uani 0.330(19) 1 d D U P A 1
F5 F 0.9017(14) 0.725(3) 1.0372(13) 0.181(12) Uani 0.330(19) 1 d D U P A 1
B2 B 0.8799(11) 0.653(2) 0.9953(11) 0.176(11) Uani 0.330(19) 1 d D U P A 1
B3 B 0.8867(6) 0.6293(11) 0.9995(7) 0.113(6) Uani 0.670(19) 1 d D U P A 2
F12 F 0.9358(6) 0.6505(12) 1.0228(10) 0.188(8) Uani 0.670(19) 1 d D U P A 2
F9 F 0.8584(6) 0.7134(13) 0.9756(8) 0.163(7) Uani 0.670(19) 1 d D U P A 2
F10 F 0.8751(6) 0.5491(10) 0.9625(6) 0.155(7) Uani 0.670(19) 1 d D U P A 2
F11 F 0.8848(8) 0.5941(11) 1.0446(7) 0.151(6) Uani 0.670(19) 1 d D U P A 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
Fe0A N3 2.006(8) . ?
Fe0A N7 1.982(7) . ?
Fe0A N9 2.010(7) . ?
Fe0A N2 1.899(7) . ?
Fe0A N1 2.001(8) . ?
Fe0A N8 1.897(7) . ?
Fe0B N11 2.120(8) 2_656 ?
Fe0B N5 2.135(8) . ?
Fe0B N10 2.148(7) 2_656 ?
Fe0B N4 2.126(8) . ?
Fe0B N6 2.341(9) . ?
Fe0B N12 2.289(8) 2_656 ?
N3 N4 1.329(10) . ?
N3 C11 1.352(11) . ?
N7 C29 1.358(12) . ?
N7 C25 1.362(13) . ?
N11 C39 1.352(12) . ?
N11 C43 1.354(13) . ?
N9 N10 1.324(10) . ?
N9 C35 1.378(11) . ?
N5 C15 1.350(12) . ?
N5 C19 1.352(12) . ?
N2 C10 1.360(12) . ?
N2 C6 1.352(12) . ?
N1 C1 1.345(12) . ?
N1 C5 1.348(12) . ?
N8 C34 1.369(12) . ?
N8 C30 1.359(12) . ?
N10 C38 1.369(11) . ?
N4 C14 1.387(11) . ?
N6 C24 1.347(13) . ?
N6 C20 1.361(13) . ?
C11 C12 1.388(13) . ?
C11 C10 1.444(13) . ?
N12 C44 1.350(13) . ?
N12 C48 1.324(13) . ?
F1 B1 1.356(15) . ?
C35 C34 1.436(13) . ?
C35 C36 1.382(13) . ?
F2 B1 1.331(16) . ?
F4 B1 1.393(17) . ?
C15 C14 1.437(14) . ?
C15 C16 1.413(14) . ?
C14 C12 1.395(13) . ?
C34 C33 1.388(13) . ?
C29 C30 1.452(14) . ?
C29 C28 1.395(14) . ?
C12 C13 1.501(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(14) . ?
C10 C9 1.403(13) . ?
C5 C6 1.446(14) . ?
C5 C4 1.398(14) . ?
F3 B1 1.372(17) . ?
C38 C39 1.434(14) . ?
C38 C36 1.378(13) . ?
C39 C40 1.408(14) . ?
C19 C18 1.387(14) . ?
C19 C20 1.466(15) . ?
C36 C37 1.510(13) . ?
C6 C7 1.387(13) . ?
C30 C31 1.393(14) . ?
C9 H9 0.9300 . ?
C9 C8 1.391(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(16) . ?
C33 H33 0.9300 . ?
C33 C32 1.377(15) . ?
C43 C44 1.476(15) . ?
C43 C42 1.401(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.406(14) . ?
C28 H28 0.9300 . ?
C28 C27 1.357(15) . ?
C44 C45 1.390(15) . ?
C32 H32 0.9300 . ?
C32 C31 1.363(15) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.378(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(16) . ?
C48 H48 0.9300 . ?
C48 C47 1.394(14) . ?
C24 H24 0.9300 . ?
C24 C23 1.361(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(16) . ?
C8 H8 0.9300 . ?
C20 C21 1.398(14) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.344(15) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.381(16) . ?
C47 H47 0.9300 . ?
C47 C46 1.370(16) . ?
C42 H42 0.9300 . ?
C42 C41 1.352(17) . ?
C22 H22 0.9300 . ?
C22 C21 1.367(16) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.359(16) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.346(17) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.15(2) . ?
C49 C50 1.43(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.34(2) . ?
F7 B2 1.35(2) . ?
F8 B2 1.34(2) . ?
F5 B2 1.34(2) . ?
B3 F12 1.336(15) . ?
B3 F9 1.329(14) . ?
B3 F10 1.352(14) . ?
B3 F11 1.341(14) . ?

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
N3 Fe0A N9 99.4(3) . . ?
N7 Fe0A N3 86.7(3) . . ?
N7 Fe0A N9 160.7(3) . . ?
N7 Fe0A N1 95.8(3) . . ?
N2 Fe0A N3 79.7(3) . . ?
N2 Fe0A N7 94.0(3) . . ?
N2 Fe0A N9 105.0(3) . . ?
N2 Fe0A N1 80.3(3) . . ?
N1 Fe0A N3 160.0(3) . . ?
N1 Fe0A N9 84.7(3) . . ?
N8 Fe0A N3 104.6(3) . . ?
N8 Fe0A N7 80.3(3) . . ?
N8 Fe0A N9 80.5(3) . . ?
N8 Fe0A N2 172.6(3) . . ?
N8 Fe0A N1 95.4(3) . . ?
N11 Fe0B N5 143.8(3) 2_656 . ?
N11 Fe0B N10 76.2(3) 2_656 2_656 ?
N11 Fe0B N4 129.2(3) 2_656 . ?
N11 Fe0B N6 83.3(3) 2_656 . ?
N11 Fe0B N12 72.3(3) 2_656 2_656 ?
N5 Fe0B N10 128.4(3) . 2_656 ?
N5 Fe0B N6 71.3(3) . . ?
N5 Fe0B N12 85.0(3) . 2_656 ?
N10 Fe0B N6 91.6(3) 2_656 . ?
N10 Fe0B N12 146.3(3) 2_656 2_656 ?
N4 Fe0B N5 77.1(3) . . ?
N4 Fe0B N10 100.8(3) . 2_656 ?
N4 Fe0B N6 147.0(3) . . ?
N4 Fe0B N12 90.2(3) . 2_656 ?
N12 Fe0B N6 96.2(3) 2_656 . ?
N4 N3 Fe0A 134.9(6) . . ?
N4 N3 C11 109.4(7) . . ?
C11 N3 Fe0A 112.8(6) . . ?
C29 N7 Fe0A 115.2(6) . . ?
C29 N7 C25 116.8(8) . . ?
C25 N7 Fe0A 127.8(6) . . ?
C39 N11 Fe0B 116.0(6) . 2_656 ?
C39 N11 C43 121.4(9) . . ?
C43 N11 Fe0B 120.2(7) . 2_656 ?
N10 N9 Fe0A 135.8(6) . . ?
N10 N9 C35 108.0(7) . . ?
C35 N9 Fe0A 111.0(6) . . ?
C15 N5 Fe0B 116.3(6) . . ?
C15 N5 C19 120.3(8) . . ?
C19 N5 Fe0B 122.5(7) . . ?
C10 N2 Fe0A 118.9(6) . . ?
C6 N2 Fe0A 119.1(6) . . ?
C6 N2 C10 121.1(8) . . ?
C1 N1 Fe0A 127.4(7) . . ?
C1 N1 C5 118.4(9) . . ?
C5 N1 Fe0A 113.5(7) . . ?
C34 N8 Fe0A 119.4(6) . . ?
C30 N8 Fe0A 118.9(6) . . ?
C30 N8 C34 120.9(8) . . ?
N9 N10 Fe0B 137.2(6) . 2_656 ?
N9 N10 C38 108.1(7) . . ?
C38 N10 Fe0B 114.0(6) . 2_656 ?
N3 N4 Fe0B 139.2(6) . . ?
N3 N4 C14 107.2(7) . . ?
C14 N4 Fe0B 113.0(6) . . ?
C24 N6 Fe0B 128.1(7) . . ?
C24 N6 C20 117.3(9) . . ?
C20 N6 Fe0B 114.6(7) . . ?
N3 C11 C12 110.1(8) . . ?
N3 C11 C10 114.6(8) . . ?
C12 C11 C10 135.1(9) . . ?
C44 N12 Fe0B 114.8(7) . 2_656 ?
C48 N12 Fe0B 127.2(7) . 2_656 ?
C48 N12 C44 117.9(9) . . ?
N9 C35 C34 116.0(8) . . ?
N9 C35 C36 109.6(8) . . ?
C36 C35 C34 134.0(9) . . ?
N5 C15 C14 113.7(8) . . ?
N5 C15 C16 119.9(10) . . ?
C16 C15 C14 126.3(10) . . ?
N4 C14 C15 118.5(9) . . ?
N4 C14 C12 109.5(9) . . ?
C12 C14 C15 131.8(9) . . ?
N8 C34 C35 110.3(8) . . ?
N8 C34 C33 119.3(9) . . ?
C33 C34 C35 130.4(10) . . ?
N7 C29 C30 113.2(8) . . ?
N7 C29 C28 121.2(10) . . ?
C28 C29 C30 125.6(9) . . ?
C11 C12 C14 103.7(8) . . ?
C11 C12 C13 127.7(10) . . ?
C14 C12 C13 128.6(10) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(10) . . ?
C2 C1 H1 118.6 . . ?
N2 C10 C11 111.1(8) . . ?
N2 C10 C9 119.4(9) . . ?
C9 C10 C11 129.4(9) . . ?
N1 C5 C6 114.9(9) . . ?
N1 C5 C4 121.2(10) . . ?
C4 C5 C6 124.0(10) . . ?
N10 C38 C39 116.7(9) . . ?
N10 C38 C36 110.2(8) . . ?
C36 C38 C39 133.1(9) . . ?
N11 C39 C38 114.6(8) . . ?
N11 C39 C40 118.8(10) . . ?
C40 C39 C38 126.7(10) . . ?
N5 C19 C18 121.5(10) . . ?
N5 C19 C20 114.3(9) . . ?
C18 C19 C20 124.2(10) . . ?
C35 C36 C37 128.0(9) . . ?
C38 C36 C35 104.0(8) . . ?
C38 C36 C37 127.8(9) . . ?
N2 C6 C5 111.4(8) . . ?
N2 C6 C7 121.3(10) . . ?
C7 C6 C5 127.2(10) . . ?
N8 C30 C29 112.1(8) . . ?
N8 C30 C31 120.1(9) . . ?
C31 C30 C29 127.6(9) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 C10 118.6(10) . . ?
C8 C9 H9 120.7 . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(11) . . ?
C8 C7 H7 120.9 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.6(10) . . ?
C32 C33 H33 120.2 . . ?
N11 C43 C44 113.6(9) . . ?
N11 C43 C42 119.7(10) . . ?
C42 C43 C44 126.7(10) . . ?
N7 C25 H25 118.6 . . ?
N7 C25 C26 122.9(10) . . ?
C26 C25 H25 118.6 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(10) . . ?
C27 C28 H28 119.7 . . ?
N12 C44 C43 115.3(9) . . ?
N12 C44 C45 121.7(11) . . ?
C45 C44 C43 122.7(10) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.9(10) . . ?
C31 C32 H32 119.6 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.1(10) . . ?
C32 C31 H31 120.4 . . ?
C19 C18 H18 120.8 . . ?
C17 C18 C19 118.4(11) . . ?
C17 C18 H18 120.8 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 118.9(11) . . ?
C17 C16 H16 120.5 . . ?
N12 C48 H48 118.6 . . ?
N12 C48 C47 122.8(11) . . ?
C47 C48 H48 118.6 . . ?
N6 C24 H24 117.8 . . ?
N6 C24 C23 124.4(11) . . ?
C23 C24 H24 117.8 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.1(11) . . ?
C3 C4 H4 120.5 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(11) . . ?
C3 C2 H2 120.6 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.3(10) . . ?
C7 C8 H8 119.3 . . ?
N6 C20 C19 115.7(9) . . ?
N6 C20 C21 120.5(11) . . ?
C21 C20 C19 123.7(10) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(11) . . ?
C2 C3 H3 120.1 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.6(11) . . ?
C27 C26 H26 120.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 119.9(11) . . ?
C26 C27 H27 120.0 . . ?
C24 C23 H23 120.8 . . ?
C24 C23 C22 118.4(12) . . ?
C22 C23 H23 120.8 . . ?
C48 C47 H47 120.9 . . ?
C46 C47 C48 118.1(11) . . ?
C46 C47 H47 120.9 . . ?
C43 C42 H42 120.4 . . ?
C41 C42 C43 119.3(11) . . ?
C41 C42 H42 120.4 . . ?
C23 C22 H22 120.5 . . ?
C21 C22 C23 118.9(11) . . ?
C21 C22 H22 120.5 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.8(11) . . ?
C16 C17 H17 119.6 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(11) . . ?
C41 C40 H40 120.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(11) . . ?
C22 C21 H21 119.8 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(12) . . ?
C46 C45 H45 120.3 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 119.9(11) . . ?
C45 C46 H46 120.0 . . ?
C42 C41 C40 121.0(11) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
F1 B1 F4 110.1(13) . . ?
F1 B1 F3 110.1(13) . . ?
F2 B1 F1 111.5(11) . . ?
F2 B1 F4 107.2(12) . . ?
F2 B1 F3 112.2(13) . . ?
F3 B1 F4 105.5(11) . . ?
N13 C49 C50 175(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 106(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 114(2) . . ?
F8 B2 F7 107(2) . . ?
F8 B2 F5 110(2) . . ?
F5 B2 F7 109(2) . . ?
F12 B3 F10 107.8(14) . . ?
F12 B3 F11 102.4(15) . . ?
F9 B3 F12 111.4(14) . . ?
F9 B3 F10 113.5(16) . . ?
F9 B3 F11 113.0(15) . . ?
F11 B3 F10 108.0(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe0A N3 N4 Fe0B 34.9(13) . . . . ?
Fe0A N3 N4 C14 -155.4(6) . . . . ?
Fe0A N3 C11 C12 159.6(6) . . . . ?
Fe0A N3 C11 C10 -16.9(9) . . . . ?
Fe0A N7 C29 C30 -6.5(10) . . . . ?
Fe0A N7 C29 C28 175.7(8) . . . . ?
Fe0A N7 C25 C26 -175.0(8) . . . . ?
Fe0A N9 N10 Fe0B 40.5(12) . . . 2_656 ?
Fe0A N9 N10 C38 -150.4(7) . . . . ?
Fe0A N9 C35 C34 -17.9(9) . . . . ?
Fe0A N9 C35 C36 156.4(6) . . . . ?
Fe0A N2 C10 C11 6.2(10) . . . . ?
Fe0A N2 C10 C9 -170.7(6) . . . . ?
Fe0A N2 C6 C5 -5.6(10) . . . . ?
Fe0A N2 C6 C7 172.0(7) . . . . ?
Fe0A N1 C1 C2 -168.9(7) . . . . ?
Fe0A N1 C5 C6 -9.7(10) . . . . ?
Fe0A N1 C5 C4 171.5(7) . . . . ?
Fe0A N8 C34 C35 3.5(10) . . . . ?
Fe0A N8 C34 C33 -174.5(7) . . . . ?
Fe0A N8 C30 C29 -1.6(10) . . . . ?
Fe0A N8 C30 C31 174.3(7) . . . . ?
Fe0B N11 C39 C38 -17.8(11) 2_656 . . . ?
Fe0B N11 C39 C40 161.2(8) 2_656 . . . ?
Fe0B N11 C43 C44 21.9(12) 2_656 . . . ?
Fe0B N11 C43 C42 -159.7(9) 2_656 . . . ?
Fe0B N5 C15 C14 -12.9(10) . . . . ?
Fe0B N5 C15 C16 164.7(7) . . . . ?
Fe0B N5 C19 C18 -165.5(7) . . . . ?
Fe0B N5 C19 C20 14.3(11) . . . . ?
Fe0B N10 C38 C39 -6.4(10) 2_656 . . . ?
Fe0B N10 C38 C36 173.3(6) 2_656 . . . ?
Fe0B N4 C14 C15 -4.6(10) . . . . ?
Fe0B N4 C14 C12 171.8(6) . . . . ?
Fe0B N6 C24 C23 178.7(8) . . . . ?
Fe0B N6 C20 C19 -3.9(10) . . . . ?
Fe0B N6 C20 C21 -179.7(8) . . . . ?
Fe0B N12 C44 C43 -4.4(11) 2_656 . . . ?
Fe0B N12 C44 C45 -178.9(8) 2_656 . . . ?
Fe0B N12 C48 C47 177.1(7) 2_656 . . . ?
N3 Fe0A N2 C10 -12.0(6) . . . . ?
N3 Fe0A N2 C6 179.3(7) . . . . ?
N3 Fe0A N8 C34 -107.7(7) . . . . ?
N3 Fe0A N8 C30 82.5(7) . . . . ?
N3 N4 C14 C15 -177.3(8) . . . . ?
N3 N4 C14 C12 -0.9(10) . . . . ?
N3 C11 C12 C14 3.1(10) . . . . ?
N3 C11 C12 C13 -174.8(9) . . . . ?
N3 C11 C10 N2 7.6(11) . . . . ?
N3 C11 C10 C9 -175.9(9) . . . . ?
N7 Fe0A N2 C10 73.9(7) . . . . ?
N7 Fe0A N2 C6 -94.8(6) . . . . ?
N7 Fe0A N8 C34 168.3(7) . . . . ?
N7 Fe0A N8 C30 -1.5(7) . . . . ?
N7 C29 C30 N8 5.2(12) . . . . ?
N7 C29 C30 C31 -170.2(9) . . . . ?
N7 C29 C28 C27 0.4(16) . . . . ?
N7 C25 C26 C27 -0.6(17) . . . . ?
N11 C39 C40 C41 -0.9(17) . . . . ?
N11 C43 C44 N12 -10.2(13) . . . . ?
N11 C43 C44 C45 164.2(10) . . . . ?
N11 C43 C42 C41 -0.7(19) . . . . ?
N9 Fe0A N2 C10 -109.1(6) . . . . ?
N9 Fe0A N2 C6 82.2(7) . . . . ?
N9 Fe0A N8 C34 -10.4(7) . . . . ?
N9 Fe0A N8 C30 179.9(7) . . . . ?
N9 N10 C38 C39 -178.2(8) . . . . ?
N9 N10 C38 C36 1.5(10) . . . . ?
N9 C35 C34 N8 10.1(11) . . . . ?
N9 C35 C34 C33 -172.3(9) . . . . ?
N9 C35 C36 C38 3.0(10) . . . . ?
N9 C35 C36 C37 -173.4(10) . . . . ?
N5 C15 C14 N4 11.6(12) . . . . ?
N5 C15 C14 C12 -163.8(9) . . . . ?
N5 C15 C16 C17 2.8(15) . . . . ?
N5 C19 C18 C17 0.1(15) . . . . ?
N5 C19 C20 N6 -5.7(12) . . . . ?
N5 C19 C20 C21 169.9(9) . . . . ?
N2 C10 C9 C8 1.4(13) . . . . ?
N2 C6 C7 C8 -3.8(14) . . . . ?
N1 Fe0A N2 C10 169.2(7) . . . . ?
N1 Fe0A N2 C6 0.5(6) . . . . ?
N1 Fe0A N8 C34 73.3(7) . . . . ?
N1 Fe0A N8 C30 -96.5(7) . . . . ?
N1 C1 C2 C3 -0.7(16) . . . . ?
N1 C5 C6 N2 9.9(11) . . . . ?
N1 C5 C6 C7 -167.5(9) . . . . ?
N1 C5 C4 C3 -2.0(15) . . . . ?
N8 C34 C33 C32 3.3(15) . . . . ?
N8 C30 C31 C32 -2.8(15) . . . . ?
N10 N9 C35 C34 -176.6(7) . . . . ?
N10 N9 C35 C36 -2.3(10) . . . . ?
N10 C38 C39 N11 15.9(13) . . . . ?
N10 C38 C39 C40 -162.9(10) . . . . ?
N10 C38 C36 C35 -2.8(10) . . . . ?
N10 C38 C36 C37 173.7(10) . . . . ?
N4 N3 C11 C12 -3.8(10) . . . . ?
N4 N3 C11 C10 179.7(7) . . . . ?
N4 C14 C12 C11 -1.3(10) . . . . ?
N4 C14 C12 C13 176.5(9) . . . . ?
N6 C24 C23 C22 2.3(18) . . . . ?
N6 C20 C21 C22 -0.3(16) . . . . ?
C11 N3 N4 Fe0B -166.8(7) . . . . ?
C11 N3 N4 C14 2.9(9) . . . . ?
C11 C10 C9 C8 -174.9(9) . . . . ?
N12 C44 C45 C46 0.6(18) . . . . ?
N12 C48 C47 C46 1.9(16) . . . . ?
C35 N9 N10 Fe0B -168.6(6) . . . 2_656 ?
C35 N9 N10 C38 0.5(9) . . . . ?
C35 C34 C33 C32 -174.1(10) . . . . ?
C15 N5 C19 C18 3.3(14) . . . . ?
C15 N5 C19 C20 -177.0(8) . . . . ?
C15 C14 C12 C11 174.5(9) . . . . ?
C15 C14 C12 C13 -7.7(17) . . . . ?
C15 C16 C17 C18 0.5(17) . . . . ?
C14 C15 C16 C17 -179.9(10) . . . . ?
C34 N8 C30 C29 -171.1(8) . . . . ?
C34 N8 C30 C31 4.7(13) . . . . ?
C34 C35 C36 C38 175.9(10) . . . . ?
C34 C35 C36 C37 -0.5(18) . . . . ?
C34 C33 C32 C31 -1.5(16) . . . . ?
C29 N7 C25 C26 0.3(14) . . . . ?
C29 C30 C31 C32 172.4(10) . . . . ?
C29 C28 C27 C26 -0.6(18) . . . . ?
C12 C11 C10 N2 -167.8(10) . . . . ?
C12 C11 C10 C9 8.8(17) . . . . ?
C1 N1 C5 C6 178.6(8) . . . . ?
C1 N1 C5 C4 -0.2(13) . . . . ?
C1 C2 C3 C4 -1.6(17) . . . . ?
C10 N2 C6 C5 -174.0(8) . . . . ?
C10 N2 C6 C7 3.5(13) . . . . ?
C10 C11 C12 C14 178.6(10) . . . . ?
C10 C11 C12 C13 0.7(17) . . . . ?
C10 C9 C8 C7 -1.8(15) . . . . ?
C5 N1 C1 C2 1.6(14) . . . . ?
C5 C6 C7 C8 173.3(9) . . . . ?
C5 C4 C3 C2 2.9(16) . . . . ?
C38 C39 C40 C41 177.9(11) . . . . ?
C39 N11 C43 C44 -176.2(9) . . . . ?
C39 N11 C43 C42 2.3(16) . . . . ?
C39 C38 C36 C35 176.9(10) . . . . ?
C39 C38 C36 C37 -6.7(18) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C19 N5 C15 C14 177.7(8) . . . . ?
C19 N5 C15 C16 -4.7(14) . . . . ?
C19 C18 C17 C16 -2.0(17) . . . . ?
C19 C20 C21 C22 -175.7(10) . . . . ?
C36 C35 C34 N8 -162.4(10) . . . . ?
C36 C35 C34 C33 15.2(18) . . . . ?
C36 C38 C39 N11 -163.7(10) . . . . ?
C36 C38 C39 C40 17.4(19) . . . . ?
C6 N2 C10 C11 174.6(7) . . . . ?
C6 N2 C10 C9 -2.3(12) . . . . ?
C6 C5 C4 C3 179.3(9) . . . . ?
C6 C7 C8 C9 3.0(16) . . . . ?
C30 N8 C34 C35 173.0(8) . . . . ?
C30 N8 C34 C33 -4.9(13) . . . . ?
C30 C29 C28 C27 -177.2(10) . . . . ?
C33 C32 C31 C30 1.2(16) . . . . ?
C43 N11 C39 C38 179.6(9) . . . . ?
C43 N11 C39 C40 -1.4(15) . . . . ?
C43 C44 C45 C46 -173.5(11) . . . . ?
C43 C42 C41 C40 -2(2) . . . . ?
C25 N7 C29 C30 177.6(8) . . . . ?
C25 N7 C29 C28 -0.3(14) . . . . ?
C25 C26 C27 C28 0.7(18) . . . . ?
C28 C29 C30 N8 -177.1(9) . . . . ?
C28 C29 C30 C31 7.5(17) . . . . ?
C44 N12 C48 C47 1.3(15) . . . . ?
C44 C43 C42 C41 177.5(12) . . . . ?
C44 C45 C46 C47 2.8(19) . . . . ?
C18 C19 C20 N6 174.1(9) . . . . ?
C18 C19 C20 C21 -10.3(16) . . . . ?
C16 C15 C14 N4 -165.7(9) . . . . ?
C16 C15 C14 C12 18.8(17) . . . . ?
C48 N12 C44 C43 171.9(9) . . . . ?
C48 N12 C44 C45 -2.6(15) . . . . ?
C48 C47 C46 C45 -4.0(18) . . . . ?
C24 N6 C20 C19 176.4(9) . . . . ?
C24 N6 C20 C21 0.7(14) . . . . ?
C24 C23 C22 C21 -1.8(17) . . . . ?
C4 C5 C6 N2 -171.4(8) . . . . ?
C4 C5 C6 C7 11.3(15) . . . . ?
C20 N6 C24 C23 -1.7(16) . . . . ?
C20 C19 C18 C17 -179.6(10) . . . . ?
C23 C22 C21 C20 0.8(17) . . . . ?
C42 C43 C44 N12 171.5(11) . . . . ?
C42 C43 C44 C45 -14.1(18) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       'Spin crossover'
####################################################################### 
# 
# 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_fe4_10us
_database_code_depnum_ccdc_archive 'CCDC 2195554'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_10us            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_10us            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.926 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_10us            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.00 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_10us            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0204 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_10us            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.521        399 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form


_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5075
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.493
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4319
_reflns_number_total             5075
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         5075
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1257
_refine_ls_restrained_S_all      1.288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1576P)²+63.6279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2970
_refine_ls_wR_factor_ref         0.3155
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46882(6) 0.42490(11) 0.83371(7) 0.0522(6) Uani 1 1 d . . . . .
Fe0B Fe 0.37797(6) 0.43122(12) 0.64322(7) 0.0576(6) Uani 1 1 d . . . . .
N3 N 0.4507(3) 0.3272(6) 0.7686(4) 0.052(2) Uani 1 1 d . U . . .
N7 N 0.4103(3) 0.3660(7) 0.8356(4) 0.053(2) Uani 1 1 d . U . . .
N11 N 0.6504(4) 0.5808(8) 0.8580(4) 0.064(3) Uani 1 1 d . U . . .
N9 N 0.5117(4) 0.5258(7) 0.8210(4) 0.053(2) Uani 1 1 d . U . . .
N5 N 0.3593(4) 0.2828(8) 0.6010(4) 0.061(2) Uani 1 1 d . U . . .
N2 N 0.5120(3) 0.3114(7) 0.8744(4) 0.055(2) Uani 1 1 d . U . . .
N1 N 0.5043(4) 0.4840(8) 0.9138(4) 0.059(2) Uani 1 1 d . U . . .
N8 N 0.4222(4) 0.5366(7) 0.7994(4) 0.053(2) Uani 1 1 d . U . . .
N10 N 0.5610(4) 0.5326(7) 0.8402(4) 0.051(2) Uani 1 1 d . U . . .
N4 N 0.4159(4) 0.3250(7) 0.7131(4) 0.055(2) Uani 1 1 d . U . . .
N6 N 0.3378(4) 0.4579(8) 0.5435(4) 0.071(3) Uani 1 1 d . U . . .
C11 C 0.4669(4) 0.2276(8) 0.7868(5) 0.054(3) Uani 1 1 d . U . . .
N12 N 0.6951(4) 0.4110(8) 0.8554(4) 0.062(3) Uani 1 1 d . U . . .
F1 F 0.3515(4) -0.0022(9) 0.7885(4) 0.129(4) Uani 1 1 d . . . . .
C35 C 0.4916(5) 0.6254(8) 0.8100(4) 0.053(3) Uani 1 1 d . U . . .
F2 F 0.3184(4) 0.0797(9) 0.7041(5) 0.138(4) Uani 1 1 d . . . . .
F4 F 0.2739(4) 0.0692(7) 0.7452(5) 0.122(3) Uani 1 1 d . . . . .
C15 C 0.3733(5) 0.1996(10) 0.6356(6) 0.065(3) Uani 1 1 d . U . . .
C14 C 0.4084(5) 0.2219(8) 0.6958(5) 0.058(3) Uani 1 1 d . U . . .
C34 C 0.4392(5) 0.6306(9) 0.7915(5) 0.059(3) Uani 1 1 d . U . . .
C29 C 0.3678(5) 0.4259(9) 0.8107(5) 0.060(3) Uani 1 1 d . U . . .
C12 C 0.4387(5) 0.1579(9) 0.7417(6) 0.062(3) Uani 1 1 d . U . . .
C1 C 0.4981(5) 0.5799(10) 0.9292(6) 0.072(3) Uani 1 1 d . U . . .
H1 H 0.471536 0.621454 0.902626 0.086 Uiso 1 1 calc R . . . .
C10 C 0.5051(5) 0.2182(9) 0.8472(6) 0.062(3) Uani 1 1 d . U . . .
C5 C 0.5410(5) 0.4220(10) 0.9532(6) 0.068(3) Uani 1 1 d . U . . .
F3 F 0.2869(4) -0.0761(8) 0.7094(5) 0.131(4) Uani 1 1 d . . . . .
C38 C 0.5720(5) 0.6385(9) 0.8408(5) 0.058(3) Uani 1 1 d . U . . .
C39 C 0.6236(5) 0.6623(9) 0.8585(6) 0.069(3) Uani 1 1 d . U . . .
C19 C 0.3287(5) 0.2720(10) 0.5437(6) 0.066(3) Uani 1 1 d . U . . .
C36 C 0.5296(5) 0.6965(9) 0.8240(5) 0.057(3) Uani 1 1 d . U . . .
C6 C 0.5436(5) 0.3194(10) 0.9326(5) 0.064(3) Uani 1 1 d . U . . .
C30 C 0.3753(5) 0.5270(9) 0.7911(5) 0.059(3) Uani 1 1 d . U . . .
C9 C 0.5314(5) 0.1299(10) 0.8788(6) 0.071(3) Uani 1 1 d . U . . .
H9 H 0.527266 0.065857 0.860837 0.085 Uiso 1 1 calc R . . . .
C7 C 0.5712(5) 0.2344(11) 0.9656(6) 0.078(4) Uani 1 1 d . U . . .
H7 H 0.593732 0.241131 1.004862 0.094 Uiso 1 1 calc R . . . .
C33 C 0.4063(5) 0.7157(10) 0.7718(5) 0.073(3) Uani 1 1 d . U . . .
H33 H 0.416765 0.779739 0.765593 0.088 Uiso 1 1 calc R . . . .
C43 C 0.6999(5) 0.5943(10) 0.8740(5) 0.066(3) Uani 1 1 d . U . . .
C25 C 0.4066(5) 0.2730(10) 0.8564(6) 0.066(3) Uani 1 1 d . U . . .
H25 H 0.435344 0.231416 0.874996 0.080 Uiso 1 1 calc R . . . .
C28 C 0.3234(5) 0.3911(11) 0.8045(6) 0.074(4) Uani 1 1 d . U . . .
H28 H 0.294721 0.432968 0.785826 0.089 Uiso 1 1 calc R . . . .
C44 C 0.7232(5) 0.4982(11) 0.8668(6) 0.073(4) Uani 1 1 d . U . . .
C32 C 0.3584(5) 0.7038(10) 0.7618(5) 0.067(3) Uani 1 1 d . U . . .
H32 H 0.336434 0.760412 0.748073 0.081 Uiso 1 1 calc R . . . .
C31 C 0.3415(5) 0.6107(11) 0.7713(5) 0.071(3) Uani 1 1 d . U . . .
H31 H 0.309059 0.603974 0.764866 0.086 Uiso 1 1 calc R . . . .
C18 C 0.3080(5) 0.1766(11) 0.5187(6) 0.077(4) Uani 1 1 d . U . . .
H18 H 0.286859 0.170349 0.479163 0.093 Uiso 1 1 calc R . . . .
C16 C 0.3524(5) 0.0984(10) 0.6124(6) 0.076(4) Uani 1 1 d . U . . .
H16 H 0.360763 0.040043 0.635858 0.092 Uiso 1 1 calc R . . . .
C48 C 0.7111(5) 0.3250(11) 0.8419(6) 0.074(4) Uani 1 1 d . U . . .
H48 H 0.692081 0.264373 0.833667 0.089 Uiso 1 1 calc R . . . .
C24 C 0.3327(6) 0.5490(10) 0.5156(6) 0.078(4) Uani 1 1 d . U . . .
H24 H 0.345677 0.609438 0.537308 0.093 Uiso 1 1 calc R . . . .
C4 C 0.5737(5) 0.4555(11) 1.0089(5) 0.072(4) Uani 1 1 d . U . . .
H4 H 0.598421 0.411349 1.035991 0.086 Uiso 1 1 calc R . . . .
C2 C 0.5310(5) 0.6180(12) 0.9844(6) 0.079(4) Uani 1 1 d . U . . .
H2 H 0.526966 0.685223 0.994131 0.094 Uiso 1 1 calc R . . . .
C8 C 0.5643(5) 0.1405(10) 0.9386(6) 0.074(4) Uani 1 1 d . U . . .
H8 H 0.581848 0.082375 0.960181 0.089 Uiso 1 1 calc R . . . .
C20 C 0.3184(5) 0.3700(10) 0.5112(6) 0.070(3) Uani 1 1 d . U . . .
C3 C 0.5685(5) 0.5574(11) 1.0233(6) 0.081(4) Uani 1 1 d . U . . .
H3 H 0.591078 0.583097 1.059883 0.097 Uiso 1 1 calc R . . . .
C26 C 0.3628(5) 0.2358(11) 0.8518(6) 0.078(4) Uani 1 1 d . U . . .
H26 H 0.362204 0.170836 0.866598 0.093 Uiso 1 1 calc R . . . .
C13 C 0.4423(6) 0.0402(9) 0.7452(7) 0.088(5) Uani 1 1 d . U . . .
H13A H 0.474020 0.020047 0.778177 0.132 Uiso 1 1 calc GR . . . .
H13B H 0.439930 0.013115 0.711114 0.132 Uiso 1 1 calc GR . . . .
H13C H 0.415111 0.012779 0.748675 0.132 Uiso 1 1 calc GR . . . .
C37 C 0.5262(6) 0.8160(9) 0.8239(7) 0.086(4) Uani 1 1 d . U . . .
H37A H 0.491649 0.837079 0.799338 0.129 Uiso 1 1 calc GR . . . .
H37B H 0.546415 0.845334 0.810052 0.129 Uiso 1 1 calc GR . . . .
H37C H 0.538415 0.840201 0.862255 0.129 Uiso 1 1 calc GR . . . .
C27 C 0.3203(6) 0.2970(12) 0.8250(6) 0.085(4) Uani 1 1 d . U . . .
H27 H 0.290052 0.274430 0.821034 0.102 Uiso 1 1 calc R . . . .
C23 C 0.3093(6) 0.5561(12) 0.4571(6) 0.084(4) Uani 1 1 d . U . . .
H23 H 0.307214 0.619871 0.439744 0.101 Uiso 1 1 calc R . . . .
C47 C 0.7545(5) 0.3220(12) 0.8397(6) 0.078(4) Uani 1 1 d . U . . .
H47 H 0.763857 0.261386 0.828850 0.093 Uiso 1 1 calc R . . . .
C42 C 0.7238(6) 0.6914(11) 0.8925(7) 0.085(4) Uani 1 1 d . U . . .
H42 H 0.757289 0.700409 0.902941 0.102 Uiso 1 1 calc R . . . .
C22 C 0.2889(5) 0.4679(12) 0.4243(6) 0.084(4) Uani 1 1 d . U . . .
H22 H 0.272087 0.471486 0.384405 0.101 Uiso 1 1 calc R . . . .
C17 C 0.3195(6) 0.0918(11) 0.5539(7) 0.083(4) Uani 1 1 d . U . . .
H17 H 0.304739 0.027884 0.537835 0.100 Uiso 1 1 calc R . . . .
C40 C 0.6468(6) 0.7625(10) 0.8776(6) 0.082(4) Uani 1 1 d . U . . .
H40 H 0.628486 0.819366 0.878282 0.099 Uiso 1 1 calc R . . . .
C21 C 0.2939(5) 0.3736(12) 0.4516(6) 0.082(4) Uani 1 1 d . U . . .
H21 H 0.280955 0.312891 0.430145 0.099 Uiso 1 1 calc R . . . .
C45 C 0.7673(6) 0.4994(14) 0.8663(7) 0.094(5) Uani 1 1 d . U . . .
H45 H 0.785665 0.560924 0.874273 0.113 Uiso 1 1 calc R . . . .
C46 C 0.7842(6) 0.4118(13) 0.8542(7) 0.091(4) Uani 1 1 d . U . . .
H46 H 0.814772 0.411339 0.855443 0.109 Uiso 1 1 calc R . . . .
C41 C 0.6963(6) 0.7723(11) 0.8948(7) 0.095(5) Uani 1 1 d . U . . .
H41 H 0.712026 0.836447 0.908562 0.114 Uiso 1 1 calc R . . . .
B1 B 0.3094(7) 0.0166(16) 0.7366(8) 0.084(5) Uani 1 1 d . . . . .
C49 C 0.4273(9) -0.147(2) 0.9048(9) 0.131(6) Uani 1 1 d . U . . .
N13 N 0.4070(8) -0.2273(16) 0.9022(7) 0.138(6) Uani 1 1 d . U . . .
C50 C 0.4497(9) -0.0471(18) 0.9121(9) 0.141(6) Uani 1 1 d . U . . .
H50A H 0.431009 -0.007959 0.877124 0.212 Uiso 1 1 calc GR . . . .
H50B H 0.484029 -0.055109 0.921423 0.212 Uiso 1 1 calc GR . . . .
H50C H 0.449345 -0.010684 0.942623 0.212 Uiso 1 1 calc GR . . . .
F6 F 0.9146(17) 0.609(4) 0.9849(18) 0.142(14) Uani 0.27(2) 1 d D U P A 1
F7 F 0.8439(17) 0.701(4) 0.9454(17) 0.137(14) Uani 0.27(2) 1 d D U P A 1
F8 F 0.8563(17) 0.581(3) 1.0108(19) 0.138(13) Uani 0.27(2) 1 d D U P A 1
F5 F 0.9031(16) 0.730(3) 1.0370(16) 0.144(14) Uani 0.27(2) 1 d D U P A 1
B2 B 0.8800(13) 0.654(3) 0.9956(13) 0.138(13) Uani 0.27(2) 1 d D U P A 1
B3 B 0.8865(8) 0.6286(13) 0.9988(9) 0.146(9) Uani 0.73(2) 1 d D U P A 2
F12 F 0.9353(7) 0.6507(15) 1.0206(11) 0.200(10) Uani 0.73(2) 1 d D U P A 2
F9 F 0.8588(8) 0.7140(15) 0.9756(9) 0.172(9) Uani 0.73(2) 1 d D U P A 2
F10 F 0.8751(7) 0.5489(12) 0.9624(7) 0.164(9) Uani 0.73(2) 1 d D U P A 2
F11 F 0.8859(9) 0.5946(14) 1.0448(9) 0.163(7) Uani 0.73(2) 1 d D U P A 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
Fe0A N3 2.000(9) . ?
Fe0A N7 1.987(9) . ?
Fe0A N9 2.010(9) . ?
Fe0A N2 1.895(9) . ?
Fe0A N1 2.014(10) . ?
Fe0A N8 1.899(9) . ?
Fe0B N11 2.102(10) 2_656 ?
Fe0B N5 2.142(10) . ?
Fe0B N10 2.141(10) 2_656 ?
Fe0B N4 2.129(10) . ?
Fe0B N6 2.353(11) . ?
Fe0B N12 2.297(10) 2_656 ?
N3 N4 1.325(13) . ?
N3 C11 1.367(13) . ?
N7 C29 1.363(14) . ?
N7 C25 1.351(15) . ?
N11 C39 1.338(16) . ?
N11 C43 1.370(16) . ?
N9 N10 1.332(12) . ?
N9 C35 1.384(14) . ?
N5 C15 1.337(16) . ?
N5 C19 1.350(15) . ?
N2 C10 1.364(15) . ?
N2 C6 1.366(15) . ?
N1 C1 1.344(16) . ?
N1 C5 1.344(15) . ?
N8 C34 1.375(15) . ?
N8 C30 1.353(15) . ?
N10 C38 1.398(14) . ?
N4 C14 1.383(14) . ?
N6 C24 1.356(16) . ?
N6 C20 1.362(16) . ?
C11 C12 1.399(16) . ?
C11 C10 1.448(17) . ?
N12 C44 1.350(16) . ?
N12 C48 1.337(16) . ?
F1 B1 1.357(19) . ?
C35 C34 1.428(17) . ?
C35 C36 1.378(16) . ?
F2 B1 1.33(2) . ?
F4 B1 1.41(2) . ?
C15 C14 1.451(17) . ?
C15 C16 1.441(17) . ?
C14 C12 1.378(17) . ?
C34 C33 1.396(17) . ?
C29 C30 1.466(17) . ?
C29 C28 1.371(18) . ?
C12 C13 1.512(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.396(18) . ?
C10 C9 1.400(17) . ?
C5 C6 1.450(18) . ?
C5 C4 1.384(18) . ?
F3 B1 1.38(2) . ?
C38 C39 1.441(18) . ?
C38 C36 1.364(17) . ?
C39 C40 1.432(17) . ?
C19 C18 1.383(17) . ?
C19 C20 1.473(19) . ?
C36 C37 1.535(16) . ?
C6 C7 1.388(17) . ?
C30 C31 1.397(17) . ?
C9 H9 0.9300 . ?
C9 C8 1.409(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(19) . ?
C33 H33 0.9300 . ?
C33 C32 1.370(19) . ?
C43 C44 1.492(19) . ?
C43 C42 1.401(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(18) . ?
C28 H28 0.9300 . ?
C28 C27 1.353(19) . ?
C44 C45 1.37(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.380(19) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.37(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.38(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.376(19) . ?
C24 H24 0.9300 . ?
C24 C23 1.371(19) . ?
C4 H4 0.9300 . ?
C4 C3 1.397(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.341(19) . ?
C8 H8 0.9300 . ?
C20 C21 1.393(18) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.374(19) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.374(19) . ?
C47 H47 0.9300 . ?
C47 C46 1.40(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.36(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.39(2) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.35(2) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.35(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.19(3) . ?
C49 C50 1.42(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.37(3) . ?
F7 B2 1.38(3) . ?
F8 B2 1.37(3) . ?
F5 B2 1.38(3) . ?
B3 F12 1.337(16) . ?
B3 F9 1.330(16) . ?
B3 F10 1.338(16) . ?
B3 F11 1.339(16) . ?

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
N3 Fe0A N9 98.9(4) . . ?
N3 Fe0A N1 160.3(4) . . ?
N7 Fe0A N3 86.9(4) . . ?
N7 Fe0A N9 160.4(4) . . ?
N7 Fe0A N1 96.0(4) . . ?
N9 Fe0A N1 84.7(4) . . ?
N2 Fe0A N3 80.0(4) . . ?
N2 Fe0A N7 93.9(4) . . ?
N2 Fe0A N9 105.5(4) . . ?
N2 Fe0A N1 80.4(4) . . ?
N2 Fe0A N8 172.4(4) . . ?
N8 Fe0A N3 104.2(4) . . ?
N8 Fe0A N7 80.2(4) . . ?
N8 Fe0A N9 80.3(4) . . ?
N8 Fe0A N1 95.5(4) . . ?
N11 Fe0B N5 143.9(4) 2_656 . ?
N11 Fe0B N10 76.4(4) 2_656 2_656 ?
N11 Fe0B N4 129.0(4) 2_656 . ?
N11 Fe0B N6 83.3(4) 2_656 . ?
N11 Fe0B N12 72.4(4) 2_656 2_656 ?
N5 Fe0B N6 71.1(4) . . ?
N5 Fe0B N12 85.2(4) . 2_656 ?
N10 Fe0B N5 127.9(4) 2_656 . ?
N10 Fe0B N6 91.9(4) 2_656 . ?
N10 Fe0B N12 146.6(3) 2_656 2_656 ?
N4 Fe0B N5 77.4(4) . . ?
N4 Fe0B N10 100.6(3) . 2_656 ?
N4 Fe0B N6 147.2(4) . . ?
N4 Fe0B N12 90.2(4) . 2_656 ?
N12 Fe0B N6 95.8(4) 2_656 . ?
N4 N3 Fe0A 135.5(7) . . ?
N4 N3 C11 108.8(9) . . ?
C11 N3 Fe0A 112.4(7) . . ?
C29 N7 Fe0A 115.6(8) . . ?
C25 N7 Fe0A 128.6(8) . . ?
C25 N7 C29 115.8(10) . . ?
C39 N11 Fe0B 117.2(8) . 2_656 ?
C39 N11 C43 119.7(11) . . ?
C43 N11 Fe0B 120.6(8) . 2_656 ?
N10 N9 Fe0A 134.3(7) . . ?
N10 N9 C35 108.7(9) . . ?
C35 N9 Fe0A 111.5(7) . . ?
C15 N5 Fe0B 115.6(8) . . ?
C15 N5 C19 120.6(11) . . ?
C19 N5 Fe0B 123.0(9) . . ?
C10 N2 Fe0A 119.4(8) . . ?
C10 N2 C6 120.8(10) . . ?
C6 N2 Fe0A 118.9(8) . . ?
C1 N1 Fe0A 126.6(9) . . ?
C1 N1 C5 119.4(11) . . ?
C5 N1 Fe0A 113.7(8) . . ?
C34 N8 Fe0A 118.9(8) . . ?
C30 N8 Fe0A 119.3(8) . . ?
C30 N8 C34 121.2(10) . . ?
N9 N10 Fe0B 138.4(7) . 2_656 ?
N9 N10 C38 107.0(9) . . ?
C38 N10 Fe0B 113.8(8) . 2_656 ?
N3 N4 Fe0B 138.6(7) . . ?
N3 N4 C14 107.6(9) . . ?
C14 N4 Fe0B 113.0(8) . . ?
C24 N6 Fe0B 127.6(9) . . ?
C24 N6 C20 117.8(11) . . ?
C20 N6 Fe0B 114.6(9) . . ?
N3 C11 C12 109.5(10) . . ?
N3 C11 C10 114.8(10) . . ?
C12 C11 C10 135.5(11) . . ?
C44 N12 Fe0B 115.2(9) . 2_656 ?
C48 N12 Fe0B 127.4(9) . 2_656 ?
C48 N12 C44 117.3(12) . . ?
N9 C35 C34 114.9(10) . . ?
C36 C35 N9 109.0(10) . . ?
C36 C35 C34 135.9(11) . . ?
N5 C15 C14 114.7(10) . . ?
N5 C15 C16 120.1(12) . . ?
C16 C15 C14 125.1(13) . . ?
N4 C14 C15 117.9(11) . . ?
C12 C14 N4 110.2(11) . . ?
C12 C14 C15 131.8(11) . . ?
N8 C34 C35 111.1(10) . . ?
N8 C34 C33 119.0(12) . . ?
C33 C34 C35 129.7(12) . . ?
N7 C29 C30 112.6(11) . . ?
N7 C29 C28 121.7(12) . . ?
C28 C29 C30 125.7(12) . . ?
C11 C12 C13 126.2(12) . . ?
C14 C12 C11 103.7(10) . . ?
C14 C12 C13 130.1(12) . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 120.9(13) . . ?
C2 C1 H1 119.6 . . ?
N2 C10 C11 110.5(10) . . ?
N2 C10 C9 119.8(12) . . ?
C9 C10 C11 129.6(12) . . ?
N1 C5 C6 114.9(11) . . ?
N1 C5 C4 121.7(13) . . ?
C4 C5 C6 123.4(12) . . ?
N10 C38 C39 115.6(11) . . ?
C36 C38 N10 109.7(10) . . ?
C36 C38 C39 134.7(11) . . ?
N11 C39 C38 114.6(11) . . ?
N11 C39 C40 120.5(13) . . ?
C40 C39 C38 124.9(13) . . ?
N5 C19 C18 121.8(13) . . ?
N5 C19 C20 114.2(11) . . ?
C18 C19 C20 124.0(12) . . ?
C35 C36 C37 127.7(12) . . ?
C38 C36 C35 105.6(10) . . ?
C38 C36 C37 126.7(12) . . ?
N2 C6 C5 111.5(10) . . ?
N2 C6 C7 121.4(13) . . ?
C7 C6 C5 126.9(13) . . ?
N8 C30 C29 112.3(10) . . ?
N8 C30 C31 121.2(12) . . ?
C31 C30 C29 126.1(12) . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.3(13) . . ?
C8 C9 H9 120.9 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.1(13) . . ?
C8 C7 H7 121.0 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 119.1(13) . . ?
C32 C33 H33 120.5 . . ?
N11 C43 C44 113.1(11) . . ?
N11 C43 C42 121.4(13) . . ?
C42 C43 C44 125.5(13) . . ?
N7 C25 H25 117.9 . . ?
N7 C25 C26 124.2(12) . . ?
C26 C25 H25 117.9 . . ?
C29 C28 H28 119.3 . . ?
C27 C28 C29 121.5(14) . . ?
C27 C28 H28 119.3 . . ?
N12 C44 C43 114.6(12) . . ?
N12 C44 C45 122.2(14) . . ?
C45 C44 C43 122.9(13) . . ?
C33 C32 H32 118.8 . . ?
C33 C32 C31 122.4(12) . . ?
C31 C32 H32 118.8 . . ?
C30 C31 H31 121.4 . . ?
C32 C31 C30 117.1(13) . . ?
C32 C31 H31 121.4 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.2(13) . . ?
C17 C18 H18 120.9 . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.1(13) . . ?
C17 C16 H16 121.4 . . ?
N12 C48 H48 118.5 . . ?
N12 C48 C47 123.1(13) . . ?
C47 C48 H48 118.5 . . ?
N6 C24 H24 118.4 . . ?
N6 C24 C23 123.1(13) . . ?
C23 C24 H24 118.4 . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.3(13) . . ?
C3 C4 H4 120.9 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(14) . . ?
C3 C2 H2 120.1 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(12) . . ?
C7 C8 H8 119.2 . . ?
N6 C20 C19 115.7(11) . . ?
N6 C20 C21 121.1(13) . . ?
C21 C20 C19 123.0(12) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(13) . . ?
C2 C3 H3 120.1 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.5(14) . . ?
C27 C26 H26 120.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 118.3(14) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C24 C23 H23 120.4 . . ?
C24 C23 C22 119.3(14) . . ?
C22 C23 H23 120.4 . . ?
C48 C47 H47 120.7 . . ?
C48 C47 C46 118.6(14) . . ?
C46 C47 H47 120.7 . . ?
C43 C42 H42 121.1 . . ?
C41 C42 C43 117.9(14) . . ?
C41 C42 H42 121.1 . . ?
C23 C22 H22 120.6 . . ?
C23 C22 C21 118.8(13) . . ?
C21 C22 H22 120.6 . . ?
C18 C17 C16 121.9(13) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.2(14) . . ?
C41 C40 H40 120.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(14) . . ?
C22 C21 H21 120.1 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(15) . . ?
C46 C45 H45 119.8 . . ?
C47 C46 H46 120.9 . . ?
C45 C46 C47 118.3(15) . . ?
C45 C46 H46 120.9 . . ?
C42 C41 H41 118.8 . . ?
C40 C41 C42 122.3(13) . . ?
C40 C41 H41 118.8 . . ?
F1 B1 F4 108.8(16) . . ?
F1 B1 F3 110.5(15) . . ?
F2 B1 F1 112.4(15) . . ?
F2 B1 F4 105.7(15) . . ?
F2 B1 F3 112.7(17) . . ?
F3 B1 F4 106.4(13) . . ?
N13 C49 C50 174(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 107(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 112(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 108(2) . . ?
F12 B3 F10 107.0(16) . . ?
F12 B3 F11 102.5(17) . . ?
F9 B3 F12 109.7(16) . . ?
F9 B3 F10 114.9(19) . . ?
F9 B3 F11 113.2(17) . . ?
F10 B3 F11 108.7(16) . . ?

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
Fe0A N3 N4 Fe0B 36.7(17) . . . . ?
Fe0A N3 N4 C14 -155.0(9) . . . . ?
Fe0A N3 C11 C12 158.8(8) . . . . ?
Fe0A N3 C11 C10 -17.1(12) . . . . ?
Fe0A N7 C29 C30 -4.2(12) . . . . ?
Fe0A N7 C29 C28 174.3(9) . . . . ?
Fe0A N7 C25 C26 -175.0(10) . . . . ?
Fe0A N9 N10 Fe0B 41.1(15) . . . 2_656 ?
Fe0A N9 N10 C38 -151.1(8) . . . . ?
Fe0A N9 C35 C34 -19.5(11) . . . . ?
Fe0A N9 C35 C36 156.5(7) . . . . ?
Fe0A N2 C10 C11 6.0(13) . . . . ?
Fe0A N2 C10 C9 -170.3(9) . . . . ?
Fe0A N2 C6 C5 -4.5(13) . . . . ?
Fe0A N2 C6 C7 171.7(9) . . . . ?
Fe0A N1 C1 C2 -168.8(9) . . . . ?
Fe0A N1 C5 C6 -8.1(14) . . . . ?
Fe0A N1 C5 C4 171.5(10) . . . . ?
Fe0A N8 C34 C35 2.0(12) . . . . ?
Fe0A N8 C34 C33 -173.5(9) . . . . ?
Fe0A N8 C30 C29 -0.3(12) . . . . ?
Fe0A N8 C30 C31 173.6(9) . . . . ?
Fe0B N11 C39 C38 -17.9(14) 2_656 . . . ?
Fe0B N11 C39 C40 159.7(10) 2_656 . . . ?
Fe0B N11 C43 C44 23.0(14) 2_656 . . . ?
Fe0B N11 C43 C42 -159.7(10) 2_656 . . . ?
Fe0B N5 C15 C14 -13.0(14) . . . . ?
Fe0B N5 C15 C16 164.9(10) . . . . ?
Fe0B N5 C19 C18 -165.0(10) . . . . ?
Fe0B N5 C19 C20 13.0(15) . . . . ?
Fe0B N10 C38 C39 -6.6(12) 2_656 . . . ?
Fe0B N10 C38 C36 173.6(7) 2_656 . . . ?
Fe0B N4 C14 C15 -5.6(13) . . . . ?
Fe0B N4 C14 C12 172.5(8) . . . . ?
Fe0B N6 C24 C23 178.7(11) . . . . ?
Fe0B N6 C20 C19 -4.2(14) . . . . ?
Fe0B N6 C20 C21 -179.4(10) . . . . ?
Fe0B N12 C44 C43 -4.4(14) 2_656 . . . ?
Fe0B N12 C44 C45 -178.5(11) 2_656 . . . ?
Fe0B N12 C48 C47 176.9(9) 2_656 . . . ?
N3 Fe0A N2 C10 -12.1(8) . . . . ?
N3 Fe0A N2 C6 178.6(9) . . . . ?
N3 Fe0A N8 C34 -106.8(8) . . . . ?
N3 Fe0A N8 C30 82.7(8) . . . . ?
N3 N4 C14 C15 -177.2(10) . . . . ?
N3 N4 C14 C12 0.9(13) . . . . ?
N3 C11 C12 C14 4.2(13) . . . . ?
N3 C11 C12 C13 -175.5(12) . . . . ?
N3 C11 C10 N2 7.9(14) . . . . ?
N3 C11 C10 C9 -176.3(12) . . . . ?
N7 Fe0A N2 C10 74.1(9) . . . . ?
N7 Fe0A N2 C6 -95.2(8) . . . . ?
N7 Fe0A N8 C34 169.0(8) . . . . ?
N7 Fe0A N8 C30 -1.6(8) . . . . ?
N7 C29 C30 N8 3.0(14) . . . . ?
N7 C29 C30 C31 -170.6(11) . . . . ?
N7 C29 C28 C27 3(2) . . . . ?
N7 C25 C26 C27 -1(2) . . . . ?
N11 C39 C40 C41 0(2) . . . . ?
N11 C43 C44 N12 -10.6(16) . . . . ?
N11 C43 C44 C45 163.4(13) . . . . ?
N11 C43 C42 C41 1(2) . . . . ?
N9 Fe0A N2 C10 -108.7(8) . . . . ?
N9 Fe0A N2 C6 82.0(9) . . . . ?
N9 Fe0A N8 C34 -9.9(8) . . . . ?
N9 Fe0A N8 C30 179.6(9) . . . . ?
N9 N10 C38 C39 -177.8(10) . . . . ?
N9 N10 C38 C36 2.4(12) . . . . ?
N9 C35 C34 N8 12.0(14) . . . . ?
N9 C35 C34 C33 -173.1(11) . . . . ?
N9 C35 C36 C38 2.7(12) . . . . ?
N9 C35 C36 C37 -174.4(12) . . . . ?
N5 C15 C14 N4 12.5(16) . . . . ?
N5 C15 C14 C12 -165.1(12) . . . . ?
N5 C15 C16 C17 2(2) . . . . ?
N5 C19 C18 C17 0(2) . . . . ?
N5 C19 C20 N6 -4.7(17) . . . . ?
N5 C19 C20 C21 170.4(12) . . . . ?
N2 C10 C9 C8 0.3(18) . . . . ?
N2 C6 C7 C8 -2.7(19) . . . . ?
N1 Fe0A N2 C10 169.6(9) . . . . ?
N1 Fe0A N2 C6 0.3(8) . . . . ?
N1 Fe0A N8 C34 73.8(8) . . . . ?
N1 Fe0A N8 C30 -96.8(8) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
N1 C5 C6 N2 8.2(16) . . . . ?
N1 C5 C6 C7 -167.8(12) . . . . ?
N1 C5 C4 C3 -2(2) . . . . ?
N8 C34 C33 C32 1.0(18) . . . . ?
N8 C30 C31 C32 -1.2(18) . . . . ?
N10 N9 C35 C34 -177.2(9) . . . . ?
N10 N9 C35 C36 -1.2(12) . . . . ?
N10 C38 C39 N11 15.9(16) . . . . ?
N10 C38 C39 C40 -161.6(12) . . . . ?
N10 C38 C36 C35 -3.1(13) . . . . ?
N10 C38 C36 C37 174.0(11) . . . . ?
N4 N3 C11 C12 -3.9(13) . . . . ?
N4 N3 C11 C10 -179.8(9) . . . . ?
N4 C14 C12 C11 -3.1(13) . . . . ?
N4 C14 C12 C13 176.6(12) . . . . ?
N6 C24 C23 C22 1(2) . . . . ?
N6 C20 C21 C22 0(2) . . . . ?
C11 N3 N4 Fe0B -166.4(9) . . . . ?
C11 N3 N4 C14 1.8(12) . . . . ?
C11 C10 C9 C8 -175.3(12) . . . . ?
N12 C44 C45 C46 0(2) . . . . ?
N12 C48 C47 C46 2(2) . . . . ?
C35 N9 N10 Fe0B -168.5(8) . . . 2_656 ?
C35 N9 N10 C38 -0.7(11) . . . . ?
C35 C34 C33 C32 -173.5(12) . . . . ?
C15 N5 C19 C18 4.4(18) . . . . ?
C15 N5 C19 C20 -177.6(11) . . . . ?
C15 C14 C12 C11 174.6(13) . . . . ?
C15 C14 C12 C13 -6(2) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C14 C15 C16 C17 180.0(13) . . . . ?
C34 N8 C30 C29 -170.6(10) . . . . ?
C34 N8 C30 C31 3.3(16) . . . . ?
C34 C35 C36 C38 177.4(13) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C34 C33 C32 C31 1.0(19) . . . . ?
C29 N7 C25 C26 2.5(18) . . . . ?
C29 C30 C31 C32 171.8(11) . . . . ?
C29 C28 C27 C26 -1(2) . . . . ?
C12 C11 C10 N2 -166.6(13) . . . . ?
C12 C11 C10 C9 9(2) . . . . ?
C1 N1 C5 C6 178.5(11) . . . . ?
C1 N1 C5 C4 -1.9(18) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C10 N2 C6 C5 -173.7(10) . . . . ?
C10 N2 C6 C7 2.5(17) . . . . ?
C10 C11 C12 C14 178.9(13) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C10 C9 C8 C7 -1(2) . . . . ?
C5 N1 C1 C2 3.7(19) . . . . ?
C5 C6 C7 C8 172.8(13) . . . . ?
C5 C4 C3 C2 3(2) . . . . ?
C38 C39 C40 C41 177.8(14) . . . . ?
C39 N11 C43 C44 -175.5(11) . . . . ?
C39 N11 C43 C42 1.9(19) . . . . ?
C39 C38 C36 C35 177.1(13) . . . . ?
C39 C38 C36 C37 -6(2) . . . . ?
C39 C40 C41 C42 2(3) . . . . ?
C19 N5 C15 C14 176.8(10) . . . . ?
C19 N5 C15 C16 -5.3(18) . . . . ?
C19 C18 C17 C16 -3(2) . . . . ?
C19 C20 C21 C22 -175.1(13) . . . . ?
C36 C35 C34 N8 -162.6(12) . . . . ?
C36 C35 C34 C33 12(2) . . . . ?
C36 C38 C39 N11 -164.3(13) . . . . ?
C36 C38 C39 C40 18(2) . . . . ?
C6 N2 C10 C11 175.1(10) . . . . ?
C6 N2 C10 C9 -1.2(17) . . . . ?
C6 C5 C4 C3 178.0(12) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C30 N8 C34 C35 172.3(10) . . . . ?
C30 N8 C34 C33 -3.2(16) . . . . ?
C30 C29 C28 C27 -178.8(13) . . . . ?
C33 C32 C31 C30 -1.0(19) . . . . ?
C43 N11 C39 C38 180.0(11) . . . . ?
C43 N11 C39 C40 -2.4(19) . . . . ?
C43 C44 C45 C46 -173.7(14) . . . . ?
C43 C42 C41 C40 -3(3) . . . . ?
C25 N7 C29 C30 177.9(10) . . . . ?
C25 N7 C29 C28 -3.5(17) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C28 C29 C30 N8 -175.5(12) . . . . ?
C28 C29 C30 C31 11(2) . . . . ?
C44 N12 C48 C47 0.4(19) . . . . ?
C44 C43 C42 C41 177.7(14) . . . . ?
C44 C45 C46 C47 3(2) . . . . ?
C18 C19 C20 N6 173.3(12) . . . . ?
C18 C19 C20 C21 -12(2) . . . . ?
C16 C15 C14 N4 -165.3(12) . . . . ?
C16 C15 C14 C12 17(2) . . . . ?
C48 N12 C44 C43 172.5(11) . . . . ?
C48 N12 C44 C45 -1.6(19) . . . . ?
C48 C47 C46 C45 -4(2) . . . . ?
C24 N6 C20 C19 174.9(12) . . . . ?
C24 N6 C20 C21 -0.3(19) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C4 C5 C6 N2 -171.3(11) . . . . ?
C4 C5 C6 C7 13(2) . . . . ?
C20 N6 C24 C23 0(2) . . . . ?
C20 C19 C18 C17 -178.1(13) . . . . ?
C23 C22 C21 C20 1(2) . . . . ?
C42 C43 C44 N12 172.1(13) . . . . ?
C42 C43 C44 C45 -14(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_100us
_database_code_depnum_ccdc_archive 'CCDC 2195553'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_100us           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_100us           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.920 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_100us           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.92 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_100us           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01906 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_100us           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.520        424 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form


_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5020
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.460
_diffrn_reflns_theta_max         25.460
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4334
_reflns_number_total             5020
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         5020
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.1118
_refine_ls_restrained_S_all      1.341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1164P)²+44.5757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2623
_refine_ls_wR_factor_ref         0.2779
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46875(5) 0.42542(11) 0.83362(7) 0.0658(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37812(6) 0.43119(12) 0.64328(7) 0.0706(6) Uani 1 1 d . . . . .
N3 N 0.4506(3) 0.3276(6) 0.7692(4) 0.067(2) Uani 1 1 d . U . . .
N7 N 0.4104(3) 0.3673(7) 0.8354(4) 0.068(2) Uani 1 1 d . U . . .
N11 N 0.6513(3) 0.5812(7) 0.8580(4) 0.073(2) Uani 1 1 d . U . . .
N9 N 0.5113(3) 0.5256(7) 0.8206(4) 0.066(2) Uani 1 1 d . U . . .
N5 N 0.3599(3) 0.2835(7) 0.6011(4) 0.073(2) Uani 1 1 d . U . . .
N2 N 0.5120(3) 0.3116(7) 0.8750(4) 0.066(2) Uani 1 1 d . U . . .
N1 N 0.5038(3) 0.4840(7) 0.9125(4) 0.072(2) Uani 1 1 d . U . . .
N8 N 0.4219(3) 0.5364(7) 0.7992(4) 0.066(2) Uani 1 1 d . U . . .
N10 N 0.5615(3) 0.5331(6) 0.8402(3) 0.059(2) Uani 1 1 d . U . . .
N4 N 0.4156(3) 0.3248(6) 0.7128(4) 0.063(2) Uani 1 1 d . U . . .
N6 N 0.3386(4) 0.4590(8) 0.5440(4) 0.082(3) Uani 1 1 d . U . . .
C11 C 0.4663(4) 0.2278(8) 0.7865(5) 0.069(3) Uani 1 1 d . U . . .
N12 N 0.6949(3) 0.4100(7) 0.8556(4) 0.078(3) Uani 1 1 d . U . . .
F1 F 0.3507(3) -0.0024(9) 0.7876(4) 0.149(3) Uani 1 1 d . . . . .
C35 C 0.4917(4) 0.6247(8) 0.8102(4) 0.064(3) Uani 1 1 d . U . . .
F2 F 0.3187(3) 0.0792(8) 0.7047(4) 0.145(3) Uani 1 1 d . . . . .
F4 F 0.2732(3) 0.0690(7) 0.7443(5) 0.144(3) Uani 1 1 d . . . . .
C15 C 0.3726(4) 0.1998(9) 0.6355(5) 0.077(3) Uani 1 1 d . U . . .
C14 C 0.4086(4) 0.2228(8) 0.6955(5) 0.070(3) Uani 1 1 d . U . . .
C34 C 0.4392(4) 0.6297(8) 0.7918(5) 0.074(3) Uani 1 1 d . U . . .
C29 C 0.3677(4) 0.4276(9) 0.8096(5) 0.074(3) Uani 1 1 d . U . . .
C12 C 0.4392(4) 0.1574(8) 0.7423(5) 0.072(3) Uani 1 1 d . U . . .
C1 C 0.4983(5) 0.5801(9) 0.9294(5) 0.082(3) Uani 1 1 d . U . . .
H1 H 0.471541 0.621871 0.903356 0.098 Uiso 1 1 calc R . . . .
C10 C 0.5051(4) 0.2198(8) 0.8471(5) 0.072(3) Uani 1 1 d . U . . .
C5 C 0.5414(4) 0.4221(9) 0.9531(5) 0.077(3) Uani 1 1 d . U . . .
F3 F 0.2870(3) -0.0750(7) 0.7096(5) 0.147(4) Uani 1 1 d . . . . .
C38 C 0.5722(4) 0.6366(8) 0.8407(5) 0.073(3) Uani 1 1 d . U . . .
C39 C 0.6235(5) 0.6626(10) 0.8593(5) 0.083(3) Uani 1 1 d . U . . .
C19 C 0.3285(4) 0.2730(10) 0.5446(6) 0.080(3) Uani 1 1 d . U . . .
C36 C 0.5300(4) 0.6981(8) 0.8238(5) 0.075(3) Uani 1 1 d . U . . .
C6 C 0.5428(4) 0.3198(9) 0.9317(5) 0.073(3) Uani 1 1 d . U . . .
C30 C 0.3756(4) 0.5281(9) 0.7912(5) 0.073(3) Uani 1 1 d . U . . .
C9 C 0.5314(4) 0.1304(9) 0.8789(6) 0.081(3) Uani 1 1 d . U . . .
H9 H 0.527064 0.066288 0.860930 0.097 Uiso 1 1 calc R . . . .
C7 C 0.5705(4) 0.2340(10) 0.9652(6) 0.092(4) Uani 1 1 d . U . . .
H7 H 0.592603 0.240064 1.004619 0.111 Uiso 1 1 calc R . . . .
C33 C 0.4058(5) 0.7141(9) 0.7716(5) 0.082(3) Uani 1 1 d . U . . .
H33 H 0.416352 0.777859 0.765189 0.098 Uiso 1 1 calc R . . . .
C43 C 0.6996(4) 0.5932(9) 0.8735(5) 0.081(3) Uani 1 1 d . U . . .
C25 C 0.4063(4) 0.2728(9) 0.8559(5) 0.081(3) Uani 1 1 d . U . . .
H25 H 0.434812 0.230604 0.874527 0.097 Uiso 1 1 calc R . . . .
C28 C 0.3229(4) 0.3924(10) 0.8042(6) 0.086(3) Uani 1 1 d . U . . .
H28 H 0.294278 0.434447 0.786240 0.103 Uiso 1 1 calc R . . . .
C44 C 0.7223(4) 0.4989(10) 0.8652(6) 0.089(4) Uani 1 1 d . U . . .
C32 C 0.3582(5) 0.7044(10) 0.7613(5) 0.083(3) Uani 1 1 d . U . . .
H32 H 0.336483 0.761288 0.747157 0.099 Uiso 1 1 calc R . . . .
C31 C 0.3416(4) 0.6127(10) 0.7711(5) 0.086(3) Uani 1 1 d . U . . .
H31 H 0.309141 0.606359 0.764847 0.103 Uiso 1 1 calc R . . . .
C18 C 0.3081(5) 0.1782(11) 0.5184(6) 0.096(4) Uani 1 1 d . U . . .
H18 H 0.287368 0.171930 0.478779 0.116 Uiso 1 1 calc R . . . .
C16 C 0.3529(5) 0.0988(9) 0.6127(6) 0.089(4) Uani 1 1 d . U . . .
H16 H 0.361649 0.039958 0.635897 0.107 Uiso 1 1 calc R . . . .
C48 C 0.7109(5) 0.3244(10) 0.8417(5) 0.090(4) Uani 1 1 d . U . . .
H48 H 0.691365 0.264230 0.832258 0.108 Uiso 1 1 calc R . . . .
C24 C 0.3333(5) 0.5487(10) 0.5163(6) 0.091(4) Uani 1 1 d . U . . .
H24 H 0.345739 0.609315 0.538038 0.109 Uiso 1 1 calc R . . . .
C4 C 0.5738(5) 0.4557(11) 1.0089(5) 0.088(3) Uani 1 1 d . U . . .
H4 H 0.598612 0.411956 1.036198 0.105 Uiso 1 1 calc R . . . .
C2 C 0.5308(5) 0.6177(11) 0.9838(6) 0.090(3) Uani 1 1 d . U . . .
H2 H 0.527251 0.685258 0.993635 0.108 Uiso 1 1 calc R . . . .
C8 C 0.5637(5) 0.1408(10) 0.9375(6) 0.086(3) Uani 1 1 d . U . . .
H8 H 0.581499 0.082636 0.958796 0.103 Uiso 1 1 calc R . . . .
C20 C 0.3192(4) 0.3711(11) 0.5116(5) 0.080(3) Uani 1 1 d . U . . .
C3 C 0.5680(5) 0.5552(11) 1.0227(6) 0.095(4) Uani 1 1 d . U . . .
H3 H 0.590164 0.580344 1.059511 0.114 Uiso 1 1 calc R . . . .
C26 C 0.3620(5) 0.2367(10) 0.8506(6) 0.092(4) Uani 1 1 d . U . . .
H26 H 0.360700 0.171346 0.864560 0.111 Uiso 1 1 calc R . . . .
C13 C 0.4413(5) 0.0408(8) 0.7444(6) 0.100(4) Uani 1 1 d . U . . .
H13A H 0.473469 0.018745 0.776037 0.150 Uiso 1 1 calc GR . . . .
H13B H 0.437015 0.014320 0.709212 0.150 Uiso 1 1 calc GR . . . .
H13C H 0.414821 0.014430 0.749425 0.150 Uiso 1 1 calc GR . . . .
C37 C 0.5259(5) 0.8149(9) 0.8242(6) 0.105(4) Uani 1 1 d . U . . .
H37A H 0.490979 0.834979 0.801363 0.157 Uiso 1 1 calc GR . . . .
H37B H 0.544435 0.845739 0.808626 0.157 Uiso 1 1 calc GR . . . .
H37C H 0.539552 0.838662 0.862956 0.157 Uiso 1 1 calc GR . . . .
C27 C 0.3205(5) 0.2984(10) 0.8246(6) 0.098(4) Uani 1 1 d . U . . .
H27 H 0.290384 0.275856 0.820758 0.118 Uiso 1 1 calc R . . . .
C23 C 0.3105(5) 0.5567(11) 0.4576(6) 0.097(4) Uani 1 1 d . U . . .
H23 H 0.309279 0.620292 0.440538 0.116 Uiso 1 1 calc R . . . .
C47 C 0.7550(5) 0.3214(11) 0.8406(6) 0.099(4) Uani 1 1 d . U . . .
H47 H 0.765109 0.260562 0.830741 0.119 Uiso 1 1 calc R . . . .
C42 C 0.7224(5) 0.6917(11) 0.8918(7) 0.111(5) Uani 1 1 d . U . . .
H42 H 0.755996 0.701125 0.902505 0.133 Uiso 1 1 calc R . . . .
C22 C 0.2897(5) 0.4692(12) 0.4248(6) 0.097(4) Uani 1 1 d . U . . .
H22 H 0.272534 0.473355 0.384971 0.116 Uiso 1 1 calc R . . . .
C17 C 0.3204(5) 0.0940(11) 0.5545(6) 0.095(4) Uani 1 1 d . U . . .
H17 H 0.305720 0.029963 0.538441 0.114 Uiso 1 1 calc R . . . .
C40 C 0.6465(5) 0.7619(10) 0.8778(6) 0.099(4) Uani 1 1 d . U . . .
H40 H 0.628385 0.818731 0.878866 0.119 Uiso 1 1 calc R . . . .
C21 C 0.2943(5) 0.3754(12) 0.4513(5) 0.098(4) Uani 1 1 d . U . . .
H21 H 0.281078 0.315058 0.429568 0.118 Uiso 1 1 calc R . . . .
C45 C 0.7672(5) 0.4984(13) 0.8663(7) 0.112(5) Uani 1 1 d . U . . .
H45 H 0.786224 0.559175 0.875256 0.134 Uiso 1 1 calc R . . . .
C46 C 0.7836(5) 0.4110(12) 0.8545(6) 0.103(4) Uani 1 1 d . U . . .
H46 H 0.814126 0.410747 0.855693 0.123 Uiso 1 1 calc R . . . .
C41 C 0.6958(5) 0.7718(11) 0.8938(7) 0.108(5) Uani 1 1 d . U . . .
H41 H 0.711469 0.836248 0.906607 0.130 Uiso 1 1 calc R . . . .
B1 B 0.3092(6) 0.0165(15) 0.7370(8) 0.105(5) Uani 1 1 d . . . . .
C49 C 0.4280(8) -0.148(2) 0.9053(9) 0.149(6) Uani 1 1 d . U . . .
N13 N 0.4079(7) -0.2249(16) 0.9022(7) 0.160(6) Uani 1 1 d . U . . .
C50 C 0.4504(7) -0.0471(16) 0.9109(8) 0.154(6) Uani 1 1 d . U . . .
H50A H 0.425882 -0.001226 0.881910 0.231 Uiso 1 1 calc GR . . . .
H50B H 0.478917 -0.053681 0.906156 0.231 Uiso 1 1 calc GR . . . .
H50C H 0.461293 -0.019008 0.948173 0.231 Uiso 1 1 calc GR . . . .
F6 F 0.9119(16) 0.608(3) 0.9834(16) 0.187(13) Uani 0.33(2) 1 d D U P A 1
F7 F 0.8461(14) 0.702(4) 0.9469(15) 0.174(14) Uani 0.33(2) 1 d D U P A 1
F8 F 0.8546(14) 0.586(3) 1.0070(16) 0.184(14) Uani 0.33(2) 1 d D U P A 1
F5 F 0.9031(14) 0.723(3) 1.0359(14) 0.186(14) Uani 0.33(2) 1 d D U P A 1
B2 B 0.8796(11) 0.653(3) 0.9945(12) 0.181(13) Uani 0.33(2) 1 d D U P A 1
B3 B 0.8866(7) 0.6279(14) 0.9989(8) 0.161(9) Uani 0.67(2) 1 d D U P A 2
F12 F 0.9358(6) 0.6502(15) 1.0216(11) 0.210(10) Uani 0.67(2) 1 d D U P A 2
F9 F 0.8587(8) 0.7130(16) 0.9766(9) 0.186(9) Uani 0.67(2) 1 d D U P A 2
F10 F 0.8747(7) 0.5476(12) 0.9625(7) 0.166(8) Uani 0.67(2) 1 d D U P A 2
F11 F 0.8854(9) 0.5925(13) 1.0444(8) 0.171(7) Uani 0.67(2) 1 d D U P A 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
Fe0A N3 1.988(9) . ?
Fe0A N7 1.978(8) . ?
Fe0A N9 2.000(8) . ?
Fe0A N2 1.903(8) . ?
Fe0A N1 1.985(9) . ?
Fe0A N8 1.896(8) . ?
Fe0B N11 2.120(9) 2_656 ?
Fe0B N5 2.133(9) . ?
Fe0B N10 2.129(8) 2_656 ?
Fe0B N4 2.124(9) . ?
Fe0B N6 2.345(10) . ?
Fe0B N12 2.294(9) 2_656 ?
N3 N4 1.344(11) . ?
N3 C11 1.363(13) . ?
N7 C29 1.368(13) . ?
N7 C25 1.369(14) . ?
N11 C39 1.365(15) . ?
N11 C43 1.336(14) . ?
N9 N10 1.359(11) . ?
N9 C35 1.372(13) . ?
N5 C15 1.343(14) . ?
N5 C19 1.334(14) . ?
N2 C10 1.356(13) . ?
N2 C6 1.333(14) . ?
N1 C1 1.358(14) . ?
N1 C5 1.367(14) . ?
N8 C34 1.368(14) . ?
N8 C30 1.338(13) . ?
N10 C38 1.366(13) . ?
N4 C14 1.368(12) . ?
N6 C24 1.339(15) . ?
N6 C20 1.364(15) . ?
C11 C12 1.386(15) . ?
C11 C10 1.455(15) . ?
N12 C44 1.362(14) . ?
N12 C48 1.336(15) . ?
F1 B1 1.330(17) . ?
C35 C34 1.433(15) . ?
C35 C36 1.403(14) . ?
F2 B1 1.334(19) . ?
F4 B1 1.40(2) . ?
C15 C14 1.452(16) . ?
C15 C16 1.429(15) . ?
C14 C12 1.403(15) . ?
C34 C33 1.398(15) . ?
C29 C30 1.449(16) . ?
C29 C28 1.391(16) . ?
C12 C13 1.497(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(16) . ?
C10 C9 1.413(15) . ?
C5 C6 1.446(16) . ?
C5 C4 1.385(16) . ?
F3 B1 1.368(19) . ?
C38 C39 1.431(16) . ?
C38 C36 1.385(15) . ?
C39 C40 1.418(16) . ?
C19 C18 1.384(16) . ?
C19 C20 1.485(17) . ?
C36 C37 1.504(15) . ?
C6 C7 1.402(15) . ?
C30 C31 1.409(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.380(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(17) . ?
C33 H33 0.9300 . ?
C33 C32 1.353(16) . ?
C43 C44 1.473(17) . ?
C43 C42 1.406(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(15) . ?
C28 H28 0.9300 . ?
C28 C27 1.345(17) . ?
C44 C45 1.376(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.366(17) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.375(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(18) . ?
C48 H48 0.9300 . ?
C48 C47 1.383(16) . ?
C24 H24 0.9300 . ?
C24 C23 1.377(17) . ?
C4 H4 0.9300 . ?
C4 C3 1.367(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.350(17) . ?
C8 H8 0.9300 . ?
C20 C21 1.407(16) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.353(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.368(18) . ?
C47 H47 0.9300 . ?
C47 C46 1.378(18) . ?
C42 H42 0.9300 . ?
C42 C41 1.336(18) . ?
C22 H22 0.9300 . ?
C22 C21 1.371(18) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.356(17) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.336(19) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.14(3) . ?
C49 C50 1.44(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.32(2) . ?
F7 B2 1.33(3) . ?
F8 B2 1.32(2) . ?
F5 B2 1.32(2) . ?
B3 F12 1.344(16) . ?
B3 F9 1.328(16) . ?
B3 F10 1.342(15) . ?
B3 F11 1.339(16) . ?

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
N3 Fe0A N9 99.1(4) . . ?
N7 Fe0A N3 86.7(3) . . ?
N7 Fe0A N9 160.2(4) . . ?
N7 Fe0A N1 96.2(3) . . ?
N2 Fe0A N3 80.1(4) . . ?
N2 Fe0A N7 93.8(4) . . ?
N2 Fe0A N9 105.8(3) . . ?
N2 Fe0A N1 80.1(4) . . ?
N1 Fe0A N3 160.1(4) . . ?
N1 Fe0A N9 84.8(4) . . ?
N8 Fe0A N3 104.2(4) . . ?
N8 Fe0A N7 79.7(4) . . ?
N8 Fe0A N9 80.5(4) . . ?
N8 Fe0A N2 171.9(4) . . ?
N8 Fe0A N1 95.7(4) . . ?
N11 Fe0B N5 143.6(3) 2_656 . ?
N11 Fe0B N10 76.7(3) 2_656 2_656 ?
N11 Fe0B N4 128.9(3) 2_656 . ?
N11 Fe0B N6 83.2(3) 2_656 . ?
N11 Fe0B N12 71.9(3) 2_656 2_656 ?
N5 Fe0B N6 71.3(4) . . ?
N5 Fe0B N12 85.1(3) . 2_656 ?
N10 Fe0B N5 128.1(3) 2_656 . ?
N10 Fe0B N6 91.4(3) 2_656 . ?
N10 Fe0B N12 146.5(3) 2_656 2_656 ?
N4 Fe0B N5 77.3(4) . . ?
N4 Fe0B N10 101.2(3) . 2_656 ?
N4 Fe0B N6 147.4(3) . . ?
N4 Fe0B N12 89.8(3) . 2_656 ?
N12 Fe0B N6 96.1(3) 2_656 . ?
N4 N3 Fe0A 135.8(6) . . ?
N4 N3 C11 107.6(8) . . ?
C11 N3 Fe0A 113.5(7) . . ?
C29 N7 Fe0A 115.2(7) . . ?
C29 N7 C25 116.0(9) . . ?
C25 N7 Fe0A 128.6(7) . . ?
C39 N11 Fe0B 115.0(7) . 2_656 ?
C43 N11 Fe0B 120.7(8) . 2_656 ?
C43 N11 C39 121.4(10) . . ?
N10 N9 Fe0A 134.4(6) . . ?
N10 N9 C35 107.9(8) . . ?
C35 N9 Fe0A 111.8(7) . . ?
C15 N5 Fe0B 115.7(7) . . ?
C19 N5 Fe0B 122.8(8) . . ?
C19 N5 C15 120.0(10) . . ?
C10 N2 Fe0A 118.4(7) . . ?
C6 N2 Fe0A 119.1(7) . . ?
C6 N2 C10 121.8(9) . . ?
C1 N1 Fe0A 128.0(8) . . ?
C1 N1 C5 117.2(10) . . ?
C5 N1 Fe0A 114.5(8) . . ?
C34 N8 Fe0A 118.1(7) . . ?
C30 N8 Fe0A 120.0(8) . . ?
C30 N8 C34 121.0(9) . . ?
N9 N10 Fe0B 137.7(6) . 2_656 ?
N9 N10 C38 107.2(8) . . ?
C38 N10 Fe0B 114.3(7) . 2_656 ?
N3 N4 Fe0B 138.1(6) . . ?
N3 N4 C14 107.9(9) . . ?
C14 N4 Fe0B 113.0(8) . . ?
C24 N6 Fe0B 128.2(9) . . ?
C24 N6 C20 117.4(11) . . ?
C20 N6 Fe0B 114.4(8) . . ?
N3 C11 C12 111.3(10) . . ?
N3 C11 C10 113.3(9) . . ?
C12 C11 C10 135.3(10) . . ?
C44 N12 Fe0B 114.6(8) . 2_656 ?
C48 N12 Fe0B 127.8(8) . 2_656 ?
C48 N12 C44 117.2(11) . . ?
N9 C35 C34 114.3(9) . . ?
N9 C35 C36 110.1(9) . . ?
C36 C35 C34 135.4(10) . . ?
N5 C15 C14 113.5(10) . . ?
N5 C15 C16 121.0(11) . . ?
C16 C15 C14 125.4(12) . . ?
N4 C14 C15 118.2(10) . . ?
N4 C14 C12 110.3(10) . . ?
C12 C14 C15 131.4(10) . . ?
N8 C34 C35 111.7(9) . . ?
N8 C34 C33 117.9(10) . . ?
C33 C34 C35 130.2(11) . . ?
N7 C29 C30 112.9(9) . . ?
N7 C29 C28 121.0(11) . . ?
C28 C29 C30 126.1(11) . . ?
C11 C12 C14 102.6(9) . . ?
C11 C12 C13 128.4(12) . . ?
C14 C12 C13 128.9(11) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(12) . . ?
C2 C1 H1 118.9 . . ?
N2 C10 C11 111.8(9) . . ?
N2 C10 C9 119.2(11) . . ?
C9 C10 C11 128.7(11) . . ?
N1 C5 C6 113.0(10) . . ?
N1 C5 C4 122.3(12) . . ?
C4 C5 C6 124.7(12) . . ?
N10 C38 C39 116.7(10) . . ?
N10 C38 C36 111.5(9) . . ?
C36 C38 C39 131.8(11) . . ?
N11 C39 C38 114.2(11) . . ?
N11 C39 C40 119.2(11) . . ?
C40 C39 C38 126.5(12) . . ?
N5 C19 C18 123.2(12) . . ?
N5 C19 C20 114.2(10) . . ?
C18 C19 C20 122.6(12) . . ?
C35 C36 C37 127.3(11) . . ?
C38 C36 C35 103.2(9) . . ?
C38 C36 C37 129.3(11) . . ?
N2 C6 C5 112.7(10) . . ?
N2 C6 C7 121.4(12) . . ?
C7 C6 C5 125.8(12) . . ?
N8 C30 C29 111.9(9) . . ?
N8 C30 C31 121.6(11) . . ?
C31 C30 C29 126.3(11) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.1(12) . . ?
C8 C9 H9 121.0 . . ?
C6 C7 H7 121.4 . . ?
C8 C7 C6 117.3(13) . . ?
C8 C7 H7 121.4 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.9(12) . . ?
C32 C33 H33 119.6 . . ?
N11 C43 C44 113.7(10) . . ?
N11 C43 C42 119.3(12) . . ?
C42 C43 C44 126.9(12) . . ?
N7 C25 H25 118.2 . . ?
N7 C25 C26 123.5(11) . . ?
C26 C25 H25 118.2 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.8(12) . . ?
C27 C28 H28 119.6 . . ?
N12 C44 C43 114.7(11) . . ?
N12 C44 C45 121.4(13) . . ?
C45 C44 C43 123.9(12) . . ?
C33 C32 H32 119.3 . . ?
C33 C32 C31 121.4(12) . . ?
C31 C32 H32 119.3 . . ?
C30 C31 H31 121.4 . . ?
C32 C31 C30 117.1(11) . . ?
C32 C31 H31 121.4 . . ?
C19 C18 H18 122.0 . . ?
C17 C18 C19 116.0(13) . . ?
C17 C18 H18 122.0 . . ?
C15 C16 H16 122.1 . . ?
C17 C16 C15 115.9(13) . . ?
C17 C16 H16 122.1 . . ?
N12 C48 H48 118.5 . . ?
N12 C48 C47 123.0(13) . . ?
C47 C48 H48 118.5 . . ?
N6 C24 H24 118.0 . . ?
N6 C24 C23 123.9(13) . . ?
C23 C24 H24 118.0 . . ?
C5 C4 H4 121.0 . . ?
C3 C4 C5 118.0(13) . . ?
C3 C4 H4 121.0 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(13) . . ?
C3 C2 H2 120.4 . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.2(12) . . ?
C7 C8 H8 118.9 . . ?
N6 C20 C19 115.1(11) . . ?
N6 C20 C21 121.0(13) . . ?
C21 C20 C19 123.8(12) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.2(13) . . ?
C2 C3 H3 119.4 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.6(13) . . ?
C27 C26 H26 120.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 120.0(13) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C24 C23 H23 120.6 . . ?
C22 C23 C24 118.8(14) . . ?
C22 C23 H23 120.6 . . ?
C48 C47 H47 121.0 . . ?
C46 C47 C48 118.0(14) . . ?
C46 C47 H47 121.0 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.8(12) . . ?
C41 C42 H42 120.1 . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.3(13) . . ?
C21 C22 H22 120.3 . . ?
C18 C17 H17 118.1 . . ?
C16 C17 C18 123.8(12) . . ?
C16 C17 H17 118.1 . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.2(13) . . ?
C41 C40 H40 120.9 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(13) . . ?
C22 C21 H21 120.2 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(14) . . ?
C46 C45 H45 119.8 . . ?
C47 C46 H46 120.1 . . ?
C45 C46 C47 119.7(14) . . ?
C45 C46 H46 120.1 . . ?
C42 C41 C40 122.0(13) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
F1 B1 F2 111.6(13) . . ?
F1 B1 F4 110.6(17) . . ?
F1 B1 F3 110.5(15) . . ?
F2 B1 F4 105.6(14) . . ?
F2 B1 F3 112.2(17) . . ?
F3 B1 F4 106.2(12) . . ?
N13 C49 C50 175(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 107(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 112(2) . . ?
F8 B2 F7 107(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 108(2) . . ?
F9 B3 F12 110.4(16) . . ?
F9 B3 F10 115.4(19) . . ?
F9 B3 F11 112.1(17) . . ?
F10 B3 F12 108.3(16) . . ?
F11 B3 F12 102.6(17) . . ?
F11 B3 F10 107.2(15) . . ?

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
Fe0A N3 N4 Fe0B 35.7(15) . . . . ?
Fe0A N3 N4 C14 -156.4(8) . . . . ?
Fe0A N3 C11 C12 159.5(7) . . . . ?
Fe0A N3 C11 C10 -17.4(11) . . . . ?
Fe0A N7 C29 C30 -6.1(12) . . . . ?
Fe0A N7 C29 C28 175.3(9) . . . . ?
Fe0A N7 C25 C26 -174.4(9) . . . . ?
Fe0A N9 N10 Fe0B 41.3(14) . . . 2_656 ?
Fe0A N9 N10 C38 -150.8(8) . . . . ?
Fe0A N9 C35 C34 -19.9(11) . . . . ?
Fe0A N9 C35 C36 156.5(7) . . . . ?
Fe0A N2 C10 C11 4.2(11) . . . . ?
Fe0A N2 C10 C9 -170.4(7) . . . . ?
Fe0A N2 C6 C5 -5.1(12) . . . . ?
Fe0A N2 C6 C7 171.6(8) . . . . ?
Fe0A N1 C1 C2 -168.7(9) . . . . ?
Fe0A N1 C5 C6 -8.6(12) . . . . ?
Fe0A N1 C5 C4 172.1(9) . . . . ?
Fe0A N8 C34 C35 2.5(13) . . . . ?
Fe0A N8 C34 C33 -174.0(8) . . . . ?
Fe0A N8 C30 C29 -2.1(13) . . . . ?
Fe0A N8 C30 C31 173.6(8) . . . . ?
Fe0B N11 C39 C38 -19.7(13) 2_656 . . . ?
Fe0B N11 C39 C40 160.7(9) 2_656 . . . ?
Fe0B N11 C43 C44 24.4(14) 2_656 . . . ?
Fe0B N11 C43 C42 -159.6(10) 2_656 . . . ?
Fe0B N5 C15 C14 -16.2(12) . . . . ?
Fe0B N5 C15 C16 166.1(8) . . . . ?
Fe0B N5 C19 C18 -166.1(9) . . . . ?
Fe0B N5 C19 C20 16.9(13) . . . . ?
Fe0B N10 C38 C39 -8.0(12) 2_656 . . . ?
Fe0B N10 C38 C36 173.7(8) 2_656 . . . ?
Fe0B N4 C14 C15 -8.1(11) . . . . ?
Fe0B N4 C14 C12 172.5(6) . . . . ?
Fe0B N6 C24 C23 178.2(9) . . . . ?
Fe0B N6 C20 C19 -2.6(12) . . . . ?
Fe0B N6 C20 C21 179.9(9) . . . . ?
Fe0B N12 C44 C43 -1.1(14) 2_656 . . . ?
Fe0B N12 C44 C45 179.5(10) 2_656 . . . ?
Fe0B N12 C48 C47 177.7(9) 2_656 . . . ?
N3 Fe0A N8 C34 -107.6(8) . . . . ?
N3 Fe0A N8 C30 82.9(8) . . . . ?
N3 N4 C14 C15 -179.3(9) . . . . ?
N3 N4 C14 C12 1.3(11) . . . . ?
N3 C11 C12 C14 4.5(12) . . . . ?
N3 C11 C12 C13 -174.3(10) . . . . ?
N3 C11 C10 N2 9.0(13) . . . . ?
N3 C11 C10 C9 -177.1(10) . . . . ?
N7 Fe0A N8 C34 168.6(9) . . . . ?
N7 Fe0A N8 C30 -0.9(8) . . . . ?
N7 C29 C30 N8 5.3(14) . . . . ?
N7 C29 C30 C31 -170.2(10) . . . . ?
N7 C29 C28 C27 0.5(19) . . . . ?
N7 C25 C26 C27 -1(2) . . . . ?
N11 C39 C40 C41 -0.3(19) . . . . ?
N11 C43 C44 N12 -13.9(17) . . . . ?
N11 C43 C44 C45 165.5(12) . . . . ?
N11 C43 C42 C41 0(2) . . . . ?
N9 Fe0A N8 C34 -10.5(8) . . . . ?
N9 Fe0A N8 C30 -180.0(9) . . . . ?
N9 N10 C38 C39 -179.1(10) . . . . ?
N9 N10 C38 C36 2.6(12) . . . . ?
N9 C35 C34 N8 11.9(14) . . . . ?
N9 C35 C34 C33 -172.2(11) . . . . ?
N9 C35 C36 C38 2.1(12) . . . . ?
N9 C35 C36 C37 -173.5(11) . . . . ?
N5 C15 C14 N4 16.3(14) . . . . ?
N5 C15 C14 C12 -164.5(11) . . . . ?
N5 C15 C16 C17 -0.8(17) . . . . ?
N5 C19 C18 C17 2.6(19) . . . . ?
N5 C19 C20 N6 -8.1(15) . . . . ?
N5 C19 C20 C21 169.3(10) . . . . ?
N2 C10 C9 C8 -0.9(16) . . . . ?
N2 C6 C7 C8 -1.5(17) . . . . ?
N1 Fe0A N8 C34 73.2(8) . . . . ?
N1 Fe0A N8 C30 -96.3(8) . . . . ?
N1 C1 C2 C3 -3.5(19) . . . . ?
N1 C5 C6 N2 8.8(14) . . . . ?
N1 C5 C6 C7 -167.7(10) . . . . ?
N1 C5 C4 C3 -1.4(19) . . . . ?
N8 C34 C33 C32 1.8(17) . . . . ?
N8 C30 C31 C32 -1.3(17) . . . . ?
N10 N9 C35 C34 -177.0(9) . . . . ?
N10 N9 C35 C36 -0.6(11) . . . . ?
N10 C38 C39 N11 18.4(15) . . . . ?
N10 C38 C39 C40 -162.0(11) . . . . ?
N10 C38 C36 C35 -2.9(13) . . . . ?
N10 C38 C36 C37 172.6(12) . . . . ?
N4 N3 C11 C12 -3.9(11) . . . . ?
N4 N3 C11 C10 179.2(8) . . . . ?
N4 C14 C12 C11 -3.5(11) . . . . ?
N4 C14 C12 C13 175.3(10) . . . . ?
N6 C24 C23 C22 3(2) . . . . ?
N6 C20 C21 C22 0.4(19) . . . . ?
C11 N3 N4 Fe0B -166.3(7) . . . . ?
C11 N3 N4 C14 1.5(10) . . . . ?
C11 C10 C9 C8 -174.4(11) . . . . ?
N12 C44 C45 C46 4(2) . . . . ?
N12 C48 C47 C46 0(2) . . . . ?
C35 N9 N10 Fe0B -169.1(7) . . . 2_656 ?
C35 N9 N10 C38 -1.2(10) . . . . ?
C35 C34 C33 C32 -173.9(12) . . . . ?
C15 N5 C19 C18 -0.9(17) . . . . ?
C15 N5 C19 C20 -177.9(9) . . . . ?
C15 C14 C12 C11 177.2(11) . . . . ?
C15 C14 C12 C13 -4.0(19) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C14 C15 C16 C17 -178.2(11) . . . . ?
C34 N8 C30 C29 -171.3(10) . . . . ?
C34 N8 C30 C31 4.4(16) . . . . ?
C34 C35 C36 C38 177.4(12) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C34 C33 C32 C31 1.2(19) . . . . ?
C29 N7 C25 C26 1.5(17) . . . . ?
C29 C30 C31 C32 173.7(11) . . . . ?
C29 C28 C27 C26 0(2) . . . . ?
C12 C11 C10 N2 -166.9(11) . . . . ?
C12 C11 C10 C9 7(2) . . . . ?
C1 N1 C5 C6 177.3(10) . . . . ?
C1 N1 C5 C4 -1.9(16) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C10 N2 C6 C5 -175.3(9) . . . . ?
C10 N2 C6 C7 1.4(16) . . . . ?
C10 C11 C12 C14 -179.5(12) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C10 C9 C8 C7 0.7(18) . . . . ?
C5 N1 C1 C2 4.4(17) . . . . ?
C5 C6 C7 C8 174.7(11) . . . . ?
C5 C4 C3 C2 2(2) . . . . ?
C38 C39 C40 C41 -179.9(13) . . . . ?
C39 N11 C43 C44 -175.6(10) . . . . ?
C39 N11 C43 C42 0.3(18) . . . . ?
C39 C38 C36 C35 179.2(12) . . . . ?
C39 C38 C36 C37 -5(2) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C19 N5 C15 C14 177.5(9) . . . . ?
C19 N5 C15 C16 -0.1(16) . . . . ?
C19 C18 C17 C16 -4(2) . . . . ?
C19 C20 C21 C22 -176.9(12) . . . . ?
C36 C35 C34 N8 -163.3(11) . . . . ?
C36 C35 C34 C33 13(2) . . . . ?
C36 C38 C39 N11 -163.8(12) . . . . ?
C36 C38 C39 C40 16(2) . . . . ?
C6 N2 C10 C11 174.5(9) . . . . ?
C6 N2 C10 C9 -0.1(15) . . . . ?
C6 C5 C4 C3 179.5(11) . . . . ?
C6 C7 C8 C9 0.5(19) . . . . ?
C30 N8 C34 C35 171.9(9) . . . . ?
C30 N8 C34 C33 -4.6(16) . . . . ?
C30 C29 C28 C27 -177.9(12) . . . . ?
C33 C32 C31 C30 -1.5(19) . . . . ?
C43 N11 C39 C38 179.3(10) . . . . ?
C43 N11 C39 C40 -0.3(18) . . . . ?
C43 C44 C45 C46 -175.4(13) . . . . ?
C43 C42 C41 C40 -1(3) . . . . ?
C25 N7 C29 C30 177.5(10) . . . . ?
C25 N7 C29 C28 -1.1(16) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C28 C29 C30 N8 -176.3(11) . . . . ?
C28 C29 C30 C31 8(2) . . . . ?
C44 N12 C48 C47 4.5(18) . . . . ?
C44 C43 C42 C41 175.7(15) . . . . ?
C44 C45 C46 C47 1(2) . . . . ?
C18 C19 C20 N6 174.8(11) . . . . ?
C18 C19 C20 C21 -7.8(18) . . . . ?
C16 C15 C14 N4 -166.2(10) . . . . ?
C16 C15 C14 C12 13.1(19) . . . . ?
C48 N12 C44 C43 173.0(11) . . . . ?
C48 N12 C44 C45 -6.5(19) . . . . ?
C48 C47 C46 C45 -3(2) . . . . ?
C24 N6 C20 C19 176.9(10) . . . . ?
C24 N6 C20 C21 -0.5(17) . . . . ?
C24 C23 C22 C21 -3(2) . . . . ?
C4 C5 C6 N2 -172.0(11) . . . . ?
C4 C5 C6 C7 11.5(19) . . . . ?
C20 N6 C24 C23 -1.3(19) . . . . ?
C20 C19 C18 C17 179.4(11) . . . . ?
C23 C22 C21 C20 2(2) . . . . ?
C42 C43 C44 N12 170.5(13) . . . . ?
C42 C43 C44 C45 -10(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_50ns
_database_code_depnum_ccdc_archive 'CCDC 2195576'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_50ns            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_50ns            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.953 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_50ns            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.20 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_50ns            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01938 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
# end Validation Reply Form

_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5218
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.493
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4663
_reflns_number_total             5218
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         5218
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.1208
_refine_ls_restrained_S_all      1.297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1137P)²+79.7709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2728
_refine_ls_wR_factor_ref         0.2846
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46877(6) 0.42534(11) 0.83357(7) 0.0547(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37802(6) 0.43145(12) 0.64324(7) 0.0597(5) Uani 1 1 d . . . . .
N3 N 0.4508(3) 0.3265(6) 0.7686(4) 0.056(2) Uani 1 1 d . U . . .
N7 N 0.4101(3) 0.3667(7) 0.8353(4) 0.055(2) Uani 1 1 d . U . . .
N11 N 0.6507(3) 0.5813(7) 0.8582(4) 0.061(2) Uani 1 1 d . U . . .
N9 N 0.5120(3) 0.5255(6) 0.8214(4) 0.054(2) Uani 1 1 d . U . . .
N5 N 0.3595(3) 0.2839(7) 0.6015(4) 0.061(2) Uani 1 1 d . U . . .
N2 N 0.5119(3) 0.3121(6) 0.8746(4) 0.059(2) Uani 1 1 d . U . . .
N1 N 0.5038(3) 0.4839(7) 0.9132(4) 0.062(2) Uani 1 1 d . U . . .
N8 N 0.4226(3) 0.5370(6) 0.7991(4) 0.058(2) Uani 1 1 d . U . . .
N10 N 0.5610(3) 0.5340(6) 0.8404(3) 0.051(2) Uani 1 1 d . U . . .
N4 N 0.4157(3) 0.3257(6) 0.7128(4) 0.059(2) Uani 1 1 d . U . . .
N6 N 0.3386(4) 0.4580(8) 0.5441(4) 0.070(3) Uani 1 1 d . U . . .
C11 C 0.4664(4) 0.2278(8) 0.7867(5) 0.058(3) Uani 1 1 d . U . . .
N12 N 0.6950(3) 0.4106(8) 0.8556(4) 0.068(3) Uani 1 1 d . U . . .
F1 F 0.3513(4) -0.0022(9) 0.7881(4) 0.136(3) Uani 1 1 d . . . . .
C35 C 0.4915(4) 0.6246(8) 0.8100(4) 0.055(3) Uani 1 1 d . U . . .
F2 F 0.3183(4) 0.0798(9) 0.7038(5) 0.139(4) Uani 1 1 d . . . . .
F4 F 0.2736(4) 0.0684(7) 0.7449(5) 0.129(3) Uani 1 1 d . . . . .
C15 C 0.3731(4) 0.1985(9) 0.6355(5) 0.065(3) Uani 1 1 d . U . . .
C14 C 0.4079(4) 0.2224(8) 0.6954(5) 0.060(3) Uani 1 1 d . U . . .
C34 C 0.4391(4) 0.6305(9) 0.7920(5) 0.062(3) Uani 1 1 d . U . . .
C29 C 0.3676(4) 0.4272(9) 0.8097(5) 0.066(3) Uani 1 1 d . U . . .
C12 C 0.4391(4) 0.1585(8) 0.7421(5) 0.062(3) Uani 1 1 d . U . . .
C1 C 0.4985(5) 0.5796(10) 0.9292(5) 0.074(3) Uani 1 1 d . U . . .
H1 H 0.472104 0.621186 0.902453 0.089 Uiso 1 1 calc R . . . .
C10 C 0.5044(4) 0.2187(8) 0.8465(5) 0.063(3) Uani 1 1 d . U . . .
C5 C 0.5411(4) 0.4223(10) 0.9527(5) 0.068(3) Uani 1 1 d . U . . .
F3 F 0.2869(4) -0.0753(7) 0.7096(5) 0.134(4) Uani 1 1 d . . . . .
C38 C 0.5722(4) 0.6376(8) 0.8410(4) 0.060(3) Uani 1 1 d . U . . .
C39 C 0.6234(5) 0.6621(9) 0.8590(5) 0.073(3) Uani 1 1 d . U . . .
C19 C 0.3287(4) 0.2727(10) 0.5439(6) 0.070(3) Uani 1 1 d . U . . .
C36 C 0.5296(4) 0.6968(8) 0.8239(5) 0.062(3) Uani 1 1 d . U . . .
C6 C 0.5434(4) 0.3198(9) 0.9328(5) 0.062(3) Uani 1 1 d . U . . .
C30 C 0.3753(4) 0.5274(9) 0.7911(5) 0.060(3) Uani 1 1 d . U . . .
C9 C 0.5312(5) 0.1303(9) 0.8785(6) 0.070(3) Uani 1 1 d . U . . .
H9 H 0.527448 0.066360 0.860604 0.084 Uiso 1 1 calc R . . . .
C7 C 0.5711(5) 0.2346(10) 0.9651(6) 0.077(3) Uani 1 1 d . U . . .
H7 H 0.594219 0.240844 1.004272 0.092 Uiso 1 1 calc R . . . .
C33 C 0.4063(5) 0.7163(10) 0.7716(5) 0.073(3) Uani 1 1 d . U . . .
H33 H 0.416866 0.779756 0.764790 0.088 Uiso 1 1 calc R . . . .
C43 C 0.6993(5) 0.5944(9) 0.8733(5) 0.071(3) Uani 1 1 d . U . . .
C25 C 0.4067(5) 0.2729(9) 0.8560(5) 0.070(3) Uani 1 1 d . U . . .
H25 H 0.435476 0.231237 0.874555 0.085 Uiso 1 1 calc R . . . .
C28 C 0.3231(5) 0.3915(11) 0.8041(6) 0.077(3) Uani 1 1 d . U . . .
H28 H 0.294264 0.432795 0.785417 0.093 Uiso 1 1 calc R . . . .
C44 C 0.7228(5) 0.4985(10) 0.8667(5) 0.072(3) Uani 1 1 d . U . . .
C32 C 0.3581(5) 0.7052(10) 0.7618(5) 0.073(3) Uani 1 1 d . U . . .
H32 H 0.336260 0.762087 0.748727 0.088 Uiso 1 1 calc R . . . .
C31 C 0.3417(5) 0.6124(10) 0.7709(5) 0.076(3) Uani 1 1 d . U . . .
H31 H 0.309094 0.605478 0.763894 0.092 Uiso 1 1 calc R . . . .
C18 C 0.3080(5) 0.1763(10) 0.5191(6) 0.074(3) Uani 1 1 d . U . . .
H18 H 0.286548 0.169513 0.479632 0.089 Uiso 1 1 calc R . . . .
C16 C 0.3525(5) 0.0999(10) 0.6124(6) 0.077(3) Uani 1 1 d . U . . .
H16 H 0.360900 0.041591 0.635993 0.093 Uiso 1 1 calc R . . . .
C48 C 0.7106(5) 0.3250(10) 0.8421(5) 0.076(3) Uani 1 1 d . U . . .
H48 H 0.691468 0.264474 0.833669 0.092 Uiso 1 1 calc R . . . .
C24 C 0.3323(5) 0.5478(10) 0.5152(6) 0.082(4) Uani 1 1 d . U . . .
H24 H 0.344264 0.608621 0.536806 0.098 Uiso 1 1 calc R . . . .
C4 C 0.5737(5) 0.4572(11) 1.0087(5) 0.078(3) Uani 1 1 d . U . . .
H4 H 0.598485 0.413314 1.035909 0.094 Uiso 1 1 calc R . . . .
C2 C 0.5308(5) 0.6197(11) 0.9842(6) 0.079(3) Uani 1 1 d . U . . .
H2 H 0.526532 0.686933 0.993854 0.094 Uiso 1 1 calc R . . . .
C8 C 0.5635(5) 0.1407(10) 0.9375(6) 0.077(3) Uani 1 1 d . U . . .
H8 H 0.580541 0.082133 0.958996 0.092 Uiso 1 1 calc R . . . .
C20 C 0.3185(4) 0.3705(10) 0.5112(5) 0.071(3) Uani 1 1 d . U . . .
C3 C 0.5687(5) 0.5569(11) 1.0232(6) 0.083(4) Uani 1 1 d . U . . .
H3 H 0.591296 0.581919 1.059827 0.100 Uiso 1 1 calc R . . . .
C26 C 0.3621(5) 0.2358(10) 0.8509(6) 0.082(4) Uani 1 1 d . U . . .
H26 H 0.360796 0.170269 0.864799 0.099 Uiso 1 1 calc R . . . .
C13 C 0.4421(5) 0.0401(9) 0.7449(7) 0.090(4) Uani 1 1 d . U . . .
H13A H 0.473655 0.019060 0.777913 0.134 Uiso 1 1 calc GR . . . .
H13B H 0.439962 0.013585 0.710774 0.134 Uiso 1 1 calc GR . . . .
H13C H 0.414668 0.012909 0.747839 0.134 Uiso 1 1 calc GR . . . .
C37 C 0.5257(5) 0.8153(8) 0.8238(6) 0.088(4) Uani 1 1 d . U . . .
H37A H 0.490960 0.835759 0.800238 0.132 Uiso 1 1 calc GR . . . .
H37B H 0.544918 0.845284 0.808746 0.132 Uiso 1 1 calc GR . . . .
H37C H 0.538884 0.839617 0.862328 0.132 Uiso 1 1 calc GR . . . .
C27 C 0.3208(5) 0.2980(11) 0.8252(6) 0.085(4) Uani 1 1 d . U . . .
H27 H 0.290863 0.276319 0.822119 0.101 Uiso 1 1 calc R . . . .
C23 C 0.3102(5) 0.5570(12) 0.4577(6) 0.085(4) Uani 1 1 d . U . . .
H23 H 0.308652 0.620867 0.440661 0.102 Uiso 1 1 calc R . . . .
C47 C 0.7546(5) 0.3223(11) 0.8400(6) 0.082(4) Uani 1 1 d . U . . .
H47 H 0.764024 0.261821 0.829216 0.098 Uiso 1 1 calc R . . . .
C42 C 0.7233(6) 0.6909(11) 0.8920(6) 0.093(4) Uani 1 1 d . U . . .
H42 H 0.756952 0.699265 0.902860 0.111 Uiso 1 1 calc R . . . .
C22 C 0.2898(5) 0.4677(12) 0.4250(6) 0.087(4) Uani 1 1 d . U . . .
H22 H 0.273128 0.471043 0.385119 0.104 Uiso 1 1 calc R . . . .
C17 C 0.3201(5) 0.0922(11) 0.5548(6) 0.087(4) Uani 1 1 d . U . . .
H17 H 0.305701 0.027827 0.539167 0.105 Uiso 1 1 calc R . . . .
C40 C 0.6468(5) 0.7621(9) 0.8772(6) 0.081(4) Uani 1 1 d . U . . .
H40 H 0.628410 0.819058 0.877595 0.097 Uiso 1 1 calc R . . . .
C21 C 0.2945(5) 0.3736(11) 0.4520(6) 0.084(4) Uani 1 1 d . U . . .
H21 H 0.281685 0.312838 0.430618 0.100 Uiso 1 1 calc R . . . .
C45 C 0.7673(5) 0.4995(12) 0.8662(7) 0.096(4) Uani 1 1 d . U . . .
H45 H 0.785860 0.560732 0.874046 0.115 Uiso 1 1 calc R . . . .
C46 C 0.7836(5) 0.4102(12) 0.8542(7) 0.094(4) Uani 1 1 d . U . . .
H46 H 0.814263 0.408900 0.855686 0.113 Uiso 1 1 calc R . . . .
C41 C 0.6959(6) 0.7728(11) 0.8939(7) 0.100(5) Uani 1 1 d . U . . .
H41 H 0.711487 0.837344 0.906971 0.120 Uiso 1 1 calc R . . . .
B1 B 0.3093(6) 0.0177(15) 0.7368(8) 0.086(5) Uani 1 1 d . . . . .
C49 C 0.4276(9) -0.148(2) 0.9055(9) 0.132(5) Uani 1 1 d . U . . .
N13 N 0.4078(7) -0.2260(15) 0.9023(7) 0.141(5) Uani 1 1 d . U . . .
C50 C 0.4490(8) -0.0478(16) 0.9105(9) 0.142(6) Uani 1 1 d . U . . .
H50A H 0.429954 -0.011277 0.874720 0.213 Uiso 1 1 calc GR . . . .
H50B H 0.483402 -0.055280 0.920041 0.213 Uiso 1 1 calc GR . . . .
H50C H 0.448267 -0.009215 0.940220 0.213 Uiso 1 1 calc GR . . . .
F6 F 0.9115(17) 0.606(4) 0.9837(17) 0.188(15) Uani 0.32(2) 1 d D U P A 1
F7 F 0.8449(17) 0.702(4) 0.9468(17) 0.182(15) Uani 0.32(2) 1 d D U P A 1
F8 F 0.8547(16) 0.585(4) 1.0092(18) 0.185(15) Uani 0.32(2) 1 d D U P A 1
F5 F 0.9035(17) 0.723(3) 1.0370(15) 0.188(15) Uani 0.32(2) 1 d D U P A 1
B2 B 0.8790(13) 0.653(3) 0.9950(12) 0.184(14) Uani 0.32(2) 1 d D U P A 1
B3 B 0.8864(7) 0.6284(13) 0.9992(8) 0.128(8) Uani 0.68(2) 1 d D U P A 2
F12 F 0.9353(7) 0.6492(14) 1.0204(11) 0.192(9) Uani 0.68(2) 1 d D U P A 2
F9 F 0.8584(7) 0.7129(14) 0.9757(9) 0.166(8) Uani 0.68(2) 1 d D U P A 2
F10 F 0.8739(7) 0.5481(12) 0.9625(7) 0.161(9) Uani 0.68(2) 1 d D U P A 2
F11 F 0.8848(8) 0.5935(12) 1.0445(8) 0.149(7) Uani 0.68(2) 1 d D U P A 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
Fe0A N3 2.006(9) . ?
Fe0A N7 1.989(8) . ?
Fe0A N9 2.003(8) . ?
Fe0A N2 1.895(8) . ?
Fe0A N1 2.000(9) . ?
Fe0A N8 1.892(9) . ?
Fe0B N11 2.110(9) 2_656 ?
Fe0B N5 2.127(9) . ?
Fe0B N10 2.148(9) 2_656 ?
Fe0B N4 2.121(9) . ?
Fe0B N6 2.340(10) . ?
Fe0B N12 2.295(10) 2_656 ?
N3 N4 1.332(12) . ?
N3 C11 1.353(13) . ?
N7 C29 1.366(13) . ?
N7 C25 1.356(14) . ?
N11 C39 1.345(15) . ?
N11 C43 1.347(15) . ?
N9 N10 1.330(11) . ?
N9 C35 1.382(13) . ?
N5 C15 1.353(15) . ?
N5 C19 1.355(15) . ?
N2 C10 1.375(14) . ?
N2 C6 1.368(14) . ?
N1 C1 1.341(15) . ?
N1 C5 1.350(14) . ?
N8 C34 1.358(14) . ?
N8 C30 1.368(14) . ?
N10 C38 1.370(13) . ?
N4 C14 1.385(13) . ?
N6 C24 1.351(16) . ?
N6 C20 1.367(15) . ?
C11 C12 1.383(15) . ?
C11 C10 1.436(16) . ?
N12 C44 1.352(15) . ?
N12 C48 1.326(15) . ?
F1 B1 1.351(18) . ?
C35 C34 1.430(15) . ?
C35 C36 1.390(15) . ?
F2 B1 1.333(19) . ?
F4 B1 1.40(2) . ?
C15 C14 1.446(16) . ?
C15 C16 1.409(16) . ?
C14 C12 1.396(16) . ?
C34 C33 1.402(16) . ?
C29 C30 1.447(16) . ?
C29 C28 1.382(17) . ?
C12 C13 1.520(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.398(17) . ?
C10 C9 1.408(16) . ?
C5 C6 1.438(16) . ?
C5 C4 1.396(17) . ?
F3 B1 1.385(19) . ?
C38 C39 1.431(16) . ?
C38 C36 1.374(15) . ?
C39 C40 1.429(16) . ?
C19 C18 1.395(16) . ?
C19 C20 1.475(18) . ?
C36 C37 1.525(15) . ?
C6 C7 1.384(16) . ?
C30 C31 1.406(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.389(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(18) . ?
C33 H33 0.9300 . ?
C33 C32 1.382(17) . ?
C43 C44 1.485(17) . ?
C43 C42 1.397(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.399(16) . ?
C28 H28 0.9300 . ?
C28 C27 1.347(18) . ?
C44 C45 1.387(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.365(17) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.368(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(18) . ?
C48 H48 0.9300 . ?
C48 C47 1.391(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.352(18) . ?
C4 H4 0.9300 . ?
C4 C3 1.369(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(18) . ?
C8 H8 0.9300 . ?
C20 C21 1.382(17) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.352(18) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.385(18) . ?
C47 H47 0.9300 . ?
C47 C46 1.366(19) . ?
C42 H42 0.9300 . ?
C42 C41 1.367(19) . ?
C22 H22 0.9300 . ?
C22 C21 1.382(18) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.349(18) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.36(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.16(3) . ?
C49 C50 1.42(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.34(3) . ?
F7 B2 1.34(3) . ?
F8 B2 1.33(3) . ?
F5 B2 1.34(3) . ?
B3 F12 1.337(16) . ?
B3 F9 1.326(15) . ?
B3 F10 1.345(15) . ?
B3 F11 1.337(15) . ?

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 Fe0A N3 86.8(3) . . ?
N7 Fe0A N9 160.6(4) . . ?
N7 Fe0A N1 95.9(4) . . ?
N9 Fe0A N3 99.3(3) . . ?
N2 Fe0A N3 79.9(4) . . ?
N2 Fe0A N7 94.0(4) . . ?
N2 Fe0A N9 105.2(4) . . ?
N2 Fe0A N1 80.2(4) . . ?
N1 Fe0A N3 160.0(4) . . ?
N1 Fe0A N9 84.6(3) . . ?
N8 Fe0A N3 104.4(4) . . ?
N8 Fe0A N7 80.4(4) . . ?
N8 Fe0A N9 80.3(4) . . ?
N8 Fe0A N2 172.7(4) . . ?
N8 Fe0A N1 95.6(4) . . ?
N11 Fe0B N5 143.8(4) 2_656 . ?
N11 Fe0B N10 76.3(3) 2_656 2_656 ?
N11 Fe0B N4 129.0(3) 2_656 . ?
N11 Fe0B N6 83.4(3) 2_656 . ?
N11 Fe0B N12 72.3(4) 2_656 2_656 ?
N5 Fe0B N10 128.2(3) . 2_656 ?
N5 Fe0B N6 71.2(4) . . ?
N5 Fe0B N12 84.9(3) . 2_656 ?
N10 Fe0B N6 91.4(3) 2_656 . ?
N10 Fe0B N12 146.5(3) 2_656 2_656 ?
N4 Fe0B N5 77.3(4) . . ?
N4 Fe0B N10 101.0(3) . 2_656 ?
N4 Fe0B N6 147.1(3) . . ?
N4 Fe0B N12 90.1(3) . 2_656 ?
N12 Fe0B N6 96.2(3) 2_656 . ?
N4 N3 Fe0A 134.4(7) . . ?
N4 N3 C11 109.4(9) . . ?
C11 N3 Fe0A 112.8(7) . . ?
C29 N7 Fe0A 115.0(7) . . ?
C25 N7 Fe0A 127.9(7) . . ?
C25 N7 C29 117.0(9) . . ?
C39 N11 Fe0B 116.0(7) . 2_656 ?
C39 N11 C43 120.8(10) . . ?
C43 N11 Fe0B 120.8(8) . 2_656 ?
N10 N9 Fe0A 135.6(7) . . ?
N10 N9 C35 108.1(8) . . ?
C35 N9 Fe0A 111.0(7) . . ?
C15 N5 Fe0B 116.8(7) . . ?
C15 N5 C19 119.3(10) . . ?
C19 N5 Fe0B 123.1(8) . . ?
C10 N2 Fe0A 118.4(8) . . ?
C6 N2 Fe0A 119.3(7) . . ?
C6 N2 C10 121.4(9) . . ?
C1 N1 Fe0A 127.4(8) . . ?
C1 N1 C5 118.3(11) . . ?
C5 N1 Fe0A 113.7(8) . . ?
C34 N8 Fe0A 119.7(7) . . ?
C34 N8 C30 120.6(9) . . ?
C30 N8 Fe0A 118.8(7) . . ?
N9 N10 Fe0B 137.1(6) . 2_656 ?
N9 N10 C38 108.3(9) . . ?
C38 N10 Fe0B 113.8(7) . 2_656 ?
N3 N4 Fe0B 139.4(6) . . ?
N3 N4 C14 107.0(9) . . ?
C14 N4 Fe0B 112.8(8) . . ?
C24 N6 Fe0B 128.9(8) . . ?
C24 N6 C20 116.0(11) . . ?
C20 N6 Fe0B 115.1(8) . . ?
N3 C11 C12 110.0(10) . . ?
N3 C11 C10 114.6(10) . . ?
C12 C11 C10 135.3(10) . . ?
C44 N12 Fe0B 114.5(8) . 2_656 ?
C48 N12 Fe0B 127.2(8) . 2_656 ?
C48 N12 C44 118.2(11) . . ?
N9 C35 C34 115.7(9) . . ?
N9 C35 C36 108.9(9) . . ?
C36 C35 C34 135.2(10) . . ?
N5 C15 C14 112.7(9) . . ?
N5 C15 C16 120.9(11) . . ?
C16 C15 C14 126.4(12) . . ?
N4 C14 C15 119.0(10) . . ?
N4 C14 C12 109.5(10) . . ?
C12 C14 C15 131.4(10) . . ?
N8 C34 C35 110.4(9) . . ?
N8 C34 C33 120.0(11) . . ?
C33 C34 C35 129.5(11) . . ?
N7 C29 C30 113.1(10) . . ?
N7 C29 C28 120.6(11) . . ?
C28 C29 C30 126.3(11) . . ?
C11 C12 C14 104.0(9) . . ?
C11 C12 C13 127.2(12) . . ?
C14 C12 C13 128.9(12) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(12) . . ?
C2 C1 H1 118.4 . . ?
N2 C10 C11 111.3(9) . . ?
N2 C10 C9 118.8(11) . . ?
C9 C10 C11 129.8(11) . . ?
N1 C5 C6 115.1(10) . . ?
N1 C5 C4 121.2(12) . . ?
C4 C5 C6 123.7(12) . . ?
N10 C38 C39 116.4(10) . . ?
N10 C38 C36 109.9(10) . . ?
C36 C38 C39 133.7(11) . . ?
N11 C39 C38 114.9(10) . . ?
N11 C39 C40 119.1(12) . . ?
C40 C39 C38 126.0(12) . . ?
N5 C19 C18 121.7(12) . . ?
N5 C19 C20 114.3(10) . . ?
C18 C19 C20 124.1(12) . . ?
C35 C36 C37 127.4(11) . . ?
C38 C36 C35 104.7(10) . . ?
C38 C36 C37 127.7(11) . . ?
N2 C6 C5 110.9(9) . . ?
N2 C6 C7 120.9(12) . . ?
C7 C6 C5 128.2(12) . . ?
N8 C30 C29 112.5(9) . . ?
N8 C30 C31 120.4(11) . . ?
C31 C30 C29 127.0(11) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 C10 118.5(12) . . ?
C8 C9 H9 120.7 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.0(12) . . ?
C8 C7 H7 121.0 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 118.9(12) . . ?
C32 C33 H33 120.5 . . ?
N11 C43 C44 113.5(10) . . ?
N11 C43 C42 121.3(12) . . ?
C42 C43 C44 125.2(12) . . ?
N7 C25 H25 118.4 . . ?
N7 C25 C26 123.1(11) . . ?
C26 C25 H25 118.4 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.2(13) . . ?
C27 C28 H28 119.4 . . ?
N12 C44 C43 115.0(11) . . ?
N12 C44 C45 121.6(13) . . ?
C45 C44 C43 123.1(12) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.4(12) . . ?
C31 C32 H32 119.3 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.5(12) . . ?
C32 C31 H31 120.7 . . ?
C19 C18 H18 121.1 . . ?
C17 C18 C19 117.8(12) . . ?
C17 C18 H18 121.1 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(13) . . ?
C17 C16 H16 120.9 . . ?
N12 C48 H48 118.8 . . ?
N12 C48 C47 122.4(13) . . ?
C47 C48 H48 118.8 . . ?
N6 C24 H24 117.1 . . ?
N6 C24 C23 125.7(13) . . ?
C23 C24 H24 117.1 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(13) . . ?
C3 C4 H4 120.4 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.6(13) . . ?
C3 C2 H2 121.2 . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.2(12) . . ?
C7 C8 H8 118.9 . . ?
N6 C20 C19 114.8(11) . . ?
N6 C20 C21 121.8(13) . . ?
C21 C20 C19 123.1(12) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.5(13) . . ?
C2 C3 H3 119.7 . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 117.9(12) . . ?
C27 C26 H26 121.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 120.1(13) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C24 C23 H23 121.3 . . ?
C24 C23 C22 117.5(14) . . ?
C22 C23 H23 121.3 . . ?
C48 C47 H47 120.6 . . ?
C46 C47 C48 118.8(13) . . ?
C46 C47 H47 120.6 . . ?
C43 C42 H42 120.9 . . ?
C41 C42 C43 118.1(13) . . ?
C41 C42 H42 120.9 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.4(13) . . ?
C21 C22 H22 120.3 . . ?
C18 C17 H17 119.0 . . ?
C16 C17 C18 122.0(12) . . ?
C16 C17 H17 119.0 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(13) . . ?
C41 C40 H40 120.4 . . ?
C20 C21 C22 119.5(13) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(14) . . ?
C46 C45 H45 120.3 . . ?
C47 C46 H46 120.3 . . ?
C45 C46 C47 119.4(13) . . ?
C45 C46 H46 120.3 . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.4(12) . . ?
C40 C41 H41 119.3 . . ?
F1 B1 F4 109.8(15) . . ?
F1 B1 F3 109.7(15) . . ?
F2 B1 F1 112.6(13) . . ?
F2 B1 F4 106.8(14) . . ?
F2 B1 F3 112.1(16) . . ?
F3 B1 F4 105.6(12) . . ?
N13 C49 C50 175(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 107(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 113(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 110(2) . . ?
F5 B2 F7 109(2) . . ?
F12 B3 F10 107.3(16) . . ?
F12 B3 F11 104.2(17) . . ?
F9 B3 F12 110.9(15) . . ?
F9 B3 F10 113.8(18) . . ?
F9 B3 F11 112.9(16) . . ?
F11 B3 F10 107.1(15) . . ?

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
Fe0A N3 N4 Fe0B 36.4(16) . . . . ?
Fe0A N3 N4 C14 -155.3(8) . . . . ?
Fe0A N3 C11 C12 159.5(7) . . . . ?
Fe0A N3 C11 C10 -17.6(11) . . . . ?
Fe0A N7 C29 C30 -5.6(12) . . . . ?
Fe0A N7 C29 C28 174.9(9) . . . . ?
Fe0A N7 C25 C26 -174.7(9) . . . . ?
Fe0A N9 N10 Fe0B 40.9(14) . . . 2_656 ?
Fe0A N9 N10 C38 -151.0(8) . . . . ?
Fe0A N9 C35 C34 -18.2(11) . . . . ?
Fe0A N9 C35 C36 156.9(7) . . . . ?
Fe0A N2 C10 C11 5.8(12) . . . . ?
Fe0A N2 C10 C9 -170.9(8) . . . . ?
Fe0A N2 C6 C5 -5.6(12) . . . . ?
Fe0A N2 C6 C7 172.4(8) . . . . ?
Fe0A N1 C1 C2 -168.6(9) . . . . ?
Fe0A N1 C5 C6 -9.8(12) . . . . ?
Fe0A N1 C5 C4 171.5(9) . . . . ?
Fe0A N8 C34 C35 3.7(12) . . . . ?
Fe0A N8 C34 C33 -173.9(8) . . . . ?
Fe0A N8 C30 C29 -1.8(12) . . . . ?
Fe0A N8 C30 C31 173.8(8) . . . . ?
Fe0B N11 C39 C38 -18.5(13) 2_656 . . . ?
Fe0B N11 C39 C40 161.2(9) 2_656 . . . ?
Fe0B N11 C43 C44 21.8(14) 2_656 . . . ?
Fe0B N11 C43 C42 -159.5(10) 2_656 . . . ?
Fe0B N5 C15 C14 -13.0(12) . . . . ?
Fe0B N5 C15 C16 164.8(9) . . . . ?
Fe0B N5 C19 C18 -164.9(9) . . . . ?
Fe0B N5 C19 C20 13.5(13) . . . . ?
Fe0B N10 C38 C39 -7.2(12) 2_656 . . . ?
Fe0B N10 C38 C36 173.2(7) 2_656 . . . ?
Fe0B N4 C14 C15 -5.3(12) . . . . ?
Fe0B N4 C14 C12 171.9(7) . . . . ?
Fe0B N6 C24 C23 178.2(10) . . . . ?
Fe0B N6 C20 C19 -4.8(12) . . . . ?
Fe0B N6 C20 C21 -179.3(9) . . . . ?
Fe0B N12 C44 C43 -4.5(13) 2_656 . . . ?
Fe0B N12 C44 C45 -178.4(10) 2_656 . . . ?
Fe0B N12 C48 C47 176.8(9) 2_656 . . . ?
N3 Fe0A N2 C10 -12.0(7) . . . . ?
N3 Fe0A N2 C6 179.1(8) . . . . ?
N3 Fe0A N8 C34 -108.0(8) . . . . ?
N3 Fe0A N8 C30 83.2(8) . . . . ?
N3 N4 C14 C15 -177.1(9) . . . . ?
N3 N4 C14 C12 0.1(12) . . . . ?
N3 C11 C12 C14 2.8(12) . . . . ?
N3 C11 C12 C13 -175.6(11) . . . . ?
N3 C11 C10 N2 8.3(13) . . . . ?
N3 C11 C10 C9 -175.4(11) . . . . ?
N7 Fe0A N2 C10 74.0(8) . . . . ?
N7 Fe0A N2 C6 -94.9(8) . . . . ?
N7 Fe0A N8 C34 167.8(9) . . . . ?
N7 Fe0A N8 C30 -0.9(8) . . . . ?
N7 C29 C30 N8 4.7(14) . . . . ?
N7 C29 C30 C31 -170.4(11) . . . . ?
N7 C29 C28 C27 2.2(19) . . . . ?
N7 C25 C26 C27 -2(2) . . . . ?
N11 C39 C40 C41 -1(2) . . . . ?
N11 C43 C44 N12 -9.9(16) . . . . ?
N11 C43 C44 C45 163.9(12) . . . . ?
N11 C43 C42 C41 -1(2) . . . . ?
N9 Fe0A N2 C10 -109.0(8) . . . . ?
N9 Fe0A N2 C6 82.1(8) . . . . ?
N9 Fe0A N8 C34 -10.8(8) . . . . ?
N9 Fe0A N8 C30 -179.6(8) . . . . ?
N9 N10 C38 C39 -178.4(9) . . . . ?
N9 N10 C38 C36 2.0(12) . . . . ?
N9 C35 C34 N8 10.2(13) . . . . ?
N9 C35 C34 C33 -172.5(11) . . . . ?
N9 C35 C36 C38 2.7(12) . . . . ?
N9 C35 C36 C37 -173.7(11) . . . . ?
N5 C15 C14 N4 12.1(14) . . . . ?
N5 C15 C14 C12 -164.3(11) . . . . ?
N5 C15 C16 C17 2.2(18) . . . . ?
N5 C19 C18 C17 -0.7(18) . . . . ?
N5 C19 C20 N6 -4.5(15) . . . . ?
N5 C19 C20 C21 169.9(11) . . . . ?
N2 C10 C9 C8 1.3(16) . . . . ?
N2 C6 C7 C8 -4.3(17) . . . . ?
N1 Fe0A N2 C10 169.4(8) . . . . ?
N1 Fe0A N2 C6 0.4(7) . . . . ?
N1 Fe0A N8 C34 72.7(8) . . . . ?
N1 Fe0A N8 C30 -96.0(8) . . . . ?
N1 C1 C2 C3 -1.2(19) . . . . ?
N1 C5 C6 N2 9.9(14) . . . . ?
N1 C5 C6 C7 -167.9(11) . . . . ?
N1 C5 C4 C3 -2.1(18) . . . . ?
N8 C34 C33 C32 3.2(17) . . . . ?
N8 C30 C31 C32 -2.6(17) . . . . ?
N10 N9 C35 C34 -176.7(9) . . . . ?
N10 N9 C35 C36 -1.6(11) . . . . ?
N10 C38 C39 N11 17.0(15) . . . . ?
N10 C38 C39 C40 -162.7(12) . . . . ?
N10 C38 C36 C35 -2.9(12) . . . . ?
N10 C38 C36 C37 173.5(11) . . . . ?
N4 N3 C11 C12 -2.9(12) . . . . ?
N4 N3 C11 C10 180.0(9) . . . . ?
N4 C14 C12 C11 -1.7(12) . . . . ?
N4 C14 C12 C13 176.6(11) . . . . ?
N6 C24 C23 C22 3(2) . . . . ?
N6 C20 C21 C22 -1.1(19) . . . . ?
C11 N3 N4 Fe0B -166.6(8) . . . . ?
C11 N3 N4 C14 1.7(11) . . . . ?
C11 C10 C9 C8 -174.8(11) . . . . ?
N12 C44 C45 C46 0(2) . . . . ?
N12 C48 C47 C46 2(2) . . . . ?
C35 N9 N10 Fe0B -168.3(7) . . . 2_656 ?
C35 N9 N10 C38 -0.3(11) . . . . ?
C35 C34 C33 C32 -173.9(12) . . . . ?
C15 N5 C19 C18 4.2(16) . . . . ?
C15 N5 C19 C20 -177.4(10) . . . . ?
C15 C14 C12 C11 175.0(11) . . . . ?
C15 C14 C12 C13 -7(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C14 C15 C16 C17 179.8(12) . . . . ?
C34 N8 C30 C29 -170.4(10) . . . . ?
C34 N8 C30 C31 5.1(16) . . . . ?
C34 C35 C36 C38 176.5(12) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C34 C33 C32 C31 -0.8(19) . . . . ?
C29 N7 C25 C26 1.7(17) . . . . ?
C29 C30 C31 C32 172.2(11) . . . . ?
C29 C28 C27 C26 -2(2) . . . . ?
C12 C11 C10 N2 -167.9(11) . . . . ?
C12 C11 C10 C9 8(2) . . . . ?
C1 N1 C5 C6 178.1(10) . . . . ?
C1 N1 C5 C4 -0.6(16) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C10 N2 C6 C5 -174.1(9) . . . . ?
C10 N2 C6 C7 3.8(16) . . . . ?
C10 C11 C12 C14 179.1(12) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C9 C8 C7 -1.9(18) . . . . ?
C5 N1 C1 C2 2.3(17) . . . . ?
C5 C6 C7 C8 173.3(11) . . . . ?
C5 C4 C3 C2 3(2) . . . . ?
C38 C39 C40 C41 178.9(13) . . . . ?
C39 N11 C43 C44 -176.7(10) . . . . ?
C39 N11 C43 C42 2.0(18) . . . . ?
C39 C38 C36 C35 177.7(12) . . . . ?
C39 C38 C36 C37 -6(2) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C19 N5 C15 C14 177.2(9) . . . . ?
C19 N5 C15 C16 -5.0(16) . . . . ?
C19 C18 C17 C16 -2(2) . . . . ?
C19 C20 C21 C22 -175.1(12) . . . . ?
C36 C35 C34 N8 -163.4(12) . . . . ?
C36 C35 C34 C33 14(2) . . . . ?
C36 C38 C39 N11 -163.5(12) . . . . ?
C36 C38 C39 C40 17(2) . . . . ?
C6 N2 C10 C11 174.5(9) . . . . ?
C6 N2 C10 C9 -2.2(15) . . . . ?
C6 C5 C4 C3 179.2(11) . . . . ?
C6 C7 C8 C9 3.4(19) . . . . ?
C30 N8 C34 C35 172.3(9) . . . . ?
C30 N8 C34 C33 -5.4(16) . . . . ?
C30 C29 C28 C27 -177.2(12) . . . . ?
C33 C32 C31 C30 0.5(19) . . . . ?
C43 N11 C39 C38 179.1(10) . . . . ?
C43 N11 C39 C40 -1.2(18) . . . . ?
C43 C44 C45 C46 -173.4(13) . . . . ?
C43 C42 C41 C40 -1(2) . . . . ?
C25 N7 C29 C30 177.5(10) . . . . ?
C25 N7 C29 C28 -2.0(16) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C28 C29 C30 N8 -175.8(11) . . . . ?
C28 C29 C30 C31 9(2) . . . . ?
C44 N12 C48 C47 1.1(18) . . . . ?
C44 C43 C42 C41 177.8(13) . . . . ?
C44 C45 C46 C47 3(2) . . . . ?
C18 C19 C20 N6 173.8(11) . . . . ?
C18 C19 C20 C21 -11.8(19) . . . . ?
C16 C15 C14 N4 -165.6(11) . . . . ?
C16 C15 C14 C12 18(2) . . . . ?
C48 N12 C44 C43 171.7(11) . . . . ?
C48 N12 C44 C45 -2.2(19) . . . . ?
C48 C47 C46 C45 -4(2) . . . . ?
C24 N6 C20 C19 176.3(11) . . . . ?
C24 N6 C20 C21 1.8(17) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C4 C5 C6 N2 -171.4(10) . . . . ?
C4 C5 C6 C7 10.8(19) . . . . ?
C20 N6 C24 C23 -3(2) . . . . ?
C20 C19 C18 C17 -178.9(12) . . . . ?
C23 C22 C21 C20 1(2) . . . . ?
C42 C43 C44 N12 171.4(12) . . . . ?
C42 C43 C44 C45 -15(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_50us
_database_code_depnum_ccdc_archive 'CCDC 2195555'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_50us            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_50us            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.920 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_50us            
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.95 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_50us            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01926 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_50us            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.521        423 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form


_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5041
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.493
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4337
_reflns_number_total             5041
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         5041
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1128
_refine_ls_restrained_S_all      1.335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1222P)²+43.3374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2683
_refine_ls_wR_factor_ref         0.2849
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46874(5) 0.42543(11) 0.83364(7) 0.0670(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37814(6) 0.43117(12) 0.64332(7) 0.0722(6) Uani 1 1 d . . . . .
N3 N 0.4501(3) 0.3275(6) 0.7687(4) 0.068(2) Uani 1 1 d . U . . .
N7 N 0.4106(3) 0.3666(7) 0.8356(4) 0.069(2) Uani 1 1 d . U . . .
N11 N 0.6510(3) 0.5809(7) 0.8580(4) 0.074(2) Uani 1 1 d . U . . .
N9 N 0.5113(3) 0.5257(7) 0.8209(4) 0.067(2) Uani 1 1 d . U . . .
N5 N 0.3597(3) 0.2834(7) 0.6012(4) 0.073(2) Uani 1 1 d . U . . .
N2 N 0.5119(3) 0.3113(7) 0.8746(4) 0.067(2) Uani 1 1 d . U . . .
N1 N 0.5040(3) 0.4840(7) 0.9126(4) 0.075(2) Uani 1 1 d . U . . .
N8 N 0.4217(3) 0.5364(7) 0.7992(4) 0.069(2) Uani 1 1 d . U . . .
N10 N 0.5616(3) 0.5332(6) 0.8403(3) 0.060(2) Uani 1 1 d . U . . .
N4 N 0.4155(3) 0.3246(6) 0.7125(4) 0.064(2) Uani 1 1 d . U . . .
N6 N 0.3385(4) 0.4584(8) 0.5438(4) 0.085(3) Uani 1 1 d . U . . .
C11 C 0.4665(4) 0.2283(8) 0.7866(5) 0.069(3) Uani 1 1 d . U . . .
N12 N 0.6950(3) 0.4101(8) 0.8558(4) 0.080(3) Uani 1 1 d . U . . .
F1 F 0.3509(3) -0.0018(9) 0.7874(4) 0.150(3) Uani 1 1 d . . . . .
C35 C 0.4917(4) 0.6241(8) 0.8101(4) 0.064(3) Uani 1 1 d . U . . .
F2 F 0.3189(4) 0.0790(8) 0.7047(4) 0.148(4) Uani 1 1 d . . . . .
F4 F 0.2732(3) 0.0686(7) 0.7442(5) 0.144(3) Uani 1 1 d . . . . .
C15 C 0.3728(4) 0.1993(9) 0.6359(5) 0.079(3) Uani 1 1 d . U . . .
C14 C 0.4087(4) 0.2226(8) 0.6956(5) 0.070(3) Uani 1 1 d . U . . .
C34 C 0.4391(4) 0.6295(9) 0.7918(5) 0.075(3) Uani 1 1 d . U . . .
C29 C 0.3677(4) 0.4274(9) 0.8100(5) 0.073(3) Uani 1 1 d . U . . .
C12 C 0.4392(4) 0.1575(8) 0.7422(6) 0.076(3) Uani 1 1 d . U . . .
C1 C 0.4984(5) 0.5800(10) 0.9297(5) 0.082(3) Uani 1 1 d . U . . .
H1 H 0.471459 0.621405 0.903663 0.098 Uiso 1 1 calc R . . . .
C10 C 0.5052(4) 0.2202(9) 0.8472(5) 0.076(3) Uani 1 1 d . U . . .
C5 C 0.5414(4) 0.4222(9) 0.9535(5) 0.078(3) Uani 1 1 d . U . . .
F3 F 0.2869(3) -0.0748(7) 0.7096(5) 0.149(4) Uani 1 1 d . . . . .
C38 C 0.5722(4) 0.6366(9) 0.8408(5) 0.074(3) Uani 1 1 d . U . . .
C39 C 0.6236(5) 0.6630(10) 0.8595(5) 0.084(3) Uani 1 1 d . U . . .
C19 C 0.3285(4) 0.2731(10) 0.5445(6) 0.082(3) Uani 1 1 d . U . . .
C36 C 0.5298(4) 0.6978(8) 0.8237(5) 0.075(3) Uani 1 1 d . U . . .
C6 C 0.5427(4) 0.3200(9) 0.9317(5) 0.075(3) Uani 1 1 d . U . . .
C30 C 0.3755(4) 0.5279(9) 0.7914(5) 0.075(3) Uani 1 1 d . U . . .
C9 C 0.5315(5) 0.1308(9) 0.8793(6) 0.083(3) Uani 1 1 d . U . . .
H9 H 0.526856 0.066698 0.861220 0.100 Uiso 1 1 calc R . . . .
C7 C 0.5703(4) 0.2339(10) 0.9653(6) 0.093(4) Uani 1 1 d . U . . .
H7 H 0.592147 0.239997 1.004738 0.112 Uiso 1 1 calc R . . . .
C33 C 0.4060(5) 0.7147(10) 0.7718(5) 0.085(3) Uani 1 1 d . U . . .
H33 H 0.416545 0.778439 0.765477 0.102 Uiso 1 1 calc R . . . .
C43 C 0.6996(5) 0.5927(10) 0.8735(5) 0.083(3) Uani 1 1 d . U . . .
C25 C 0.4065(4) 0.2723(10) 0.8560(5) 0.085(3) Uani 1 1 d . U . . .
H25 H 0.435035 0.229977 0.874549 0.102 Uiso 1 1 calc R . . . .
C28 C 0.3227(5) 0.3924(11) 0.8044(6) 0.089(3) Uani 1 1 d . U . . .
H28 H 0.294053 0.434263 0.786590 0.107 Uiso 1 1 calc R . . . .
C44 C 0.7221(4) 0.4980(10) 0.8651(5) 0.089(4) Uani 1 1 d . U . . .
C32 C 0.3584(5) 0.7042(10) 0.7617(5) 0.087(3) Uani 1 1 d . U . . .
H32 H 0.336572 0.761111 0.747855 0.104 Uiso 1 1 calc R . . . .
C31 C 0.3417(5) 0.6127(10) 0.7712(5) 0.085(3) Uani 1 1 d . U . . .
H31 H 0.309163 0.606372 0.764670 0.102 Uiso 1 1 calc R . . . .
C18 C 0.3082(5) 0.1773(10) 0.5185(6) 0.093(4) Uani 1 1 d . U . . .
H18 H 0.287609 0.170675 0.478904 0.112 Uiso 1 1 calc R . . . .
C16 C 0.3527(5) 0.0987(10) 0.6121(6) 0.091(4) Uani 1 1 d . U . . .
H16 H 0.361674 0.039684 0.635228 0.110 Uiso 1 1 calc R . . . .
C48 C 0.7108(5) 0.3246(10) 0.8414(6) 0.091(4) Uani 1 1 d . U . . .
H48 H 0.691089 0.264562 0.831290 0.109 Uiso 1 1 calc R . . . .
C24 C 0.3334(5) 0.5484(10) 0.5165(6) 0.091(4) Uani 1 1 d . U . . .
H24 H 0.345865 0.608706 0.538452 0.109 Uiso 1 1 calc R . . . .
C4 C 0.5739(5) 0.4560(11) 1.0091(5) 0.088(3) Uani 1 1 d . U . . .
H4 H 0.599023 0.412574 1.036240 0.106 Uiso 1 1 calc R . . . .
C2 C 0.5309(5) 0.6183(11) 0.9840(6) 0.093(4) Uani 1 1 d . U . . .
H2 H 0.527404 0.685964 0.993728 0.112 Uiso 1 1 calc R . . . .
C8 C 0.5639(5) 0.1401(10) 0.9377(6) 0.088(3) Uani 1 1 d . U . . .
H8 H 0.581916 0.081946 0.958867 0.106 Uiso 1 1 calc R . . . .
C20 C 0.3192(4) 0.3710(11) 0.5118(5) 0.082(3) Uani 1 1 d . U . . .
C3 C 0.5679(5) 0.5554(11) 1.0228(6) 0.095(4) Uani 1 1 d . U . . .
H3 H 0.589887 0.580218 1.059667 0.113 Uiso 1 1 calc R . . . .
C26 C 0.3620(5) 0.2366(11) 0.8505(6) 0.092(4) Uani 1 1 d . U . . .
H26 H 0.360584 0.171252 0.864338 0.110 Uiso 1 1 calc R . . . .
C13 C 0.4411(5) 0.0407(9) 0.7444(6) 0.105(5) Uani 1 1 d . U . . .
H13A H 0.473686 0.018433 0.775065 0.157 Uiso 1 1 calc GR . . . .
H13B H 0.435464 0.014055 0.708588 0.157 Uiso 1 1 calc GR . . . .
H13C H 0.415386 0.014871 0.750834 0.157 Uiso 1 1 calc GR . . . .
C37 C 0.5256(5) 0.8152(9) 0.8242(6) 0.105(4) Uani 1 1 d . U . . .
H37A H 0.490636 0.835066 0.802703 0.158 Uiso 1 1 calc GR . . . .
H37B H 0.542978 0.846029 0.807145 0.158 Uiso 1 1 calc GR . . . .
H37C H 0.540585 0.839107 0.863099 0.158 Uiso 1 1 calc GR . . . .
C27 C 0.3209(5) 0.2982(11) 0.8247(6) 0.100(4) Uani 1 1 d . U . . .
H27 H 0.290780 0.275260 0.820954 0.120 Uiso 1 1 calc R . . . .
C23 C 0.3103(5) 0.5569(11) 0.4571(6) 0.097(4) Uani 1 1 d . U . . .
H23 H 0.308990 0.620441 0.439894 0.117 Uiso 1 1 calc R . . . .
C47 C 0.7549(5) 0.3222(11) 0.8408(6) 0.097(4) Uani 1 1 d . U . . .
H47 H 0.765134 0.261346 0.831137 0.116 Uiso 1 1 calc R . . . .
C42 C 0.7224(5) 0.6916(11) 0.8917(7) 0.109(4) Uani 1 1 d . U . . .
H42 H 0.755991 0.701151 0.902356 0.131 Uiso 1 1 calc R . . . .
C22 C 0.2898(5) 0.4692(12) 0.4250(6) 0.096(4) Uani 1 1 d . U . . .
H22 H 0.272634 0.473179 0.385101 0.116 Uiso 1 1 calc R . . . .
C17 C 0.3202(5) 0.0930(11) 0.5547(6) 0.096(4) Uani 1 1 d . U . . .
H17 H 0.305265 0.029034 0.538909 0.115 Uiso 1 1 calc R . . . .
C40 C 0.6464(5) 0.7620(10) 0.8776(6) 0.099(4) Uani 1 1 d . U . . .
H40 H 0.628162 0.818883 0.878535 0.119 Uiso 1 1 calc R . . . .
C21 C 0.2943(5) 0.3751(12) 0.4511(5) 0.096(4) Uani 1 1 d . U . . .
H21 H 0.281295 0.314773 0.429258 0.115 Uiso 1 1 calc R . . . .
C45 C 0.7673(5) 0.4985(13) 0.8663(7) 0.113(5) Uani 1 1 d . U . . .
H45 H 0.786234 0.559433 0.875089 0.136 Uiso 1 1 calc R . . . .
C46 C 0.7836(5) 0.4110(12) 0.8548(6) 0.103(4) Uani 1 1 d . U . . .
H46 H 0.814320 0.410166 0.856261 0.124 Uiso 1 1 calc R . . . .
C41 C 0.6956(6) 0.7717(11) 0.8937(7) 0.112(5) Uani 1 1 d . U . . .
H41 H 0.711334 0.836146 0.906507 0.134 Uiso 1 1 calc R . . . .
B1 B 0.3094(6) 0.0161(15) 0.7374(9) 0.110(6) Uani 1 1 d . . . . .
C49 C 0.4282(8) -0.148(2) 0.9047(9) 0.148(5) Uani 1 1 d . U . . .
N13 N 0.4083(7) -0.2242(15) 0.9025(7) 0.158(6) Uani 1 1 d . U . . .
C50 C 0.4503(7) -0.0467(16) 0.9104(8) 0.153(6) Uani 1 1 d . U . . .
H50A H 0.425113 0.000411 0.883243 0.229 Uiso 1 1 calc GR . . . .
H50B H 0.477479 -0.051945 0.903269 0.229 Uiso 1 1 calc GR . . . .
H50C H 0.463128 -0.020973 0.948653 0.229 Uiso 1 1 calc GR . . . .
F6 F 0.9105(17) 0.606(4) 0.9822(17) 0.247(16) Uani 0.38(2) 1 d D U P A 1
F7 F 0.8463(17) 0.704(4) 0.9476(17) 0.246(17) Uani 0.38(2) 1 d D U P A 1
F8 F 0.8542(16) 0.586(4) 1.0061(18) 0.246(17) Uani 0.38(2) 1 d D U P A 1
F5 F 0.9044(16) 0.718(4) 1.0365(15) 0.244(16) Uani 0.38(2) 1 d D U P A 1
B2 B 0.8794(12) 0.653(3) 0.9939(13) 0.245(16) Uani 0.38(2) 1 d D U P A 1
B3 B 0.8866(7) 0.6270(14) 0.9988(8) 0.148(9) Uani 0.62(2) 1 d D U P A 2
F12 F 0.9359(6) 0.6484(14) 1.0211(11) 0.193(9) Uani 0.62(2) 1 d D U P A 2
F9 F 0.8587(7) 0.7119(15) 0.9752(9) 0.166(8) Uani 0.62(2) 1 d D U P A 2
F10 F 0.8744(7) 0.5472(12) 0.9618(7) 0.163(9) Uani 0.62(2) 1 d D U P A 2
F11 F 0.8844(8) 0.5913(12) 1.0438(8) 0.155(7) Uani 0.62(2) 1 d D U P A 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
Fe0A N3 1.994(9) . ?
Fe0A N7 1.979(8) . ?
Fe0A N9 1.997(8) . ?
Fe0A N2 1.903(8) . ?
Fe0A N1 1.985(9) . ?
Fe0A N8 1.899(8) . ?
Fe0B N11 2.114(9) 2_656 ?
Fe0B N5 2.134(9) . ?
Fe0B N10 2.127(8) 2_656 ?
Fe0B N4 2.119(9) . ?
Fe0B N6 2.352(10) . ?
Fe0B N12 2.293(10) 2_656 ?
N3 N4 1.339(12) . ?
N3 C11 1.362(13) . ?
N7 C29 1.376(13) . ?
N7 C25 1.364(14) . ?
N11 C39 1.366(15) . ?
N11 C43 1.342(14) . ?
N9 N10 1.362(11) . ?
N9 C35 1.365(13) . ?
N5 C15 1.350(15) . ?
N5 C19 1.338(14) . ?
N2 C10 1.343(14) . ?
N2 C6 1.342(14) . ?
N1 C1 1.359(14) . ?
N1 C5 1.367(14) . ?
N8 C34 1.367(14) . ?
N8 C30 1.337(14) . ?
N10 C38 1.364(13) . ?
N4 C14 1.367(13) . ?
N6 C24 1.335(15) . ?
N6 C20 1.354(15) . ?
C11 C12 1.392(15) . ?
C11 C10 1.455(16) . ?
N12 C44 1.349(14) . ?
N12 C48 1.340(15) . ?
F1 B1 1.320(17) . ?
C35 C34 1.436(15) . ?
C35 C36 1.401(14) . ?
F2 B1 1.341(19) . ?
F4 B1 1.40(2) . ?
C15 C14 1.448(16) . ?
C15 C16 1.432(16) . ?
C14 C12 1.398(15) . ?
C34 C33 1.402(15) . ?
C29 C30 1.449(16) . ?
C29 C28 1.394(16) . ?
C12 C13 1.499(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(16) . ?
C10 C9 1.415(15) . ?
C5 C6 1.447(16) . ?
C5 C4 1.382(16) . ?
F3 B1 1.37(2) . ?
C38 C39 1.438(16) . ?
C38 C36 1.385(15) . ?
C39 C40 1.411(16) . ?
C19 C18 1.393(16) . ?
C19 C20 1.478(18) . ?
C36 C37 1.512(15) . ?
C6 C7 1.405(15) . ?
C30 C31 1.408(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.376(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(18) . ?
C33 H33 0.9300 . ?
C33 C32 1.358(16) . ?
C43 C44 1.475(17) . ?
C43 C42 1.411(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(16) . ?
C28 H28 0.9300 . ?
C28 C27 1.343(17) . ?
C44 C45 1.384(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.361(17) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.378(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.352(18) . ?
C48 H48 0.9300 . ?
C48 C47 1.376(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.395(18) . ?
C4 H4 0.9300 . ?
C4 C3 1.367(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.350(18) . ?
C8 H8 0.9300 . ?
C20 C21 1.417(16) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.345(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.363(18) . ?
C47 H47 0.9300 . ?
C47 C46 1.371(18) . ?
C42 H42 0.9300 . ?
C42 C41 1.339(18) . ?
C22 H22 0.9300 . ?
C22 C21 1.370(18) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.356(18) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.33(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.14(3) . ?
C49 C50 1.44(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.31(3) . ?
F7 B2 1.31(3) . ?
F8 B2 1.31(3) . ?
F5 B2 1.31(3) . ?
B3 F12 1.345(16) . ?
B3 F9 1.330(16) . ?
B3 F10 1.346(15) . ?
B3 F11 1.343(16) . ?

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
N3 Fe0A N9 99.4(4) . . ?
N7 Fe0A N3 86.3(3) . . ?
N7 Fe0A N9 160.5(4) . . ?
N7 Fe0A N1 96.4(4) . . ?
N2 Fe0A N3 80.1(4) . . ?
N2 Fe0A N7 93.6(4) . . ?
N2 Fe0A N9 105.7(3) . . ?
N2 Fe0A N1 80.3(4) . . ?
N1 Fe0A N3 160.3(4) . . ?
N1 Fe0A N9 84.5(4) . . ?
N8 Fe0A N3 103.9(4) . . ?
N8 Fe0A N7 79.8(4) . . ?
N8 Fe0A N9 80.7(4) . . ?
N8 Fe0A N2 172.0(4) . . ?
N8 Fe0A N1 95.8(4) . . ?
N11 Fe0B N5 143.6(3) 2_656 . ?
N11 Fe0B N10 76.5(3) 2_656 2_656 ?
N11 Fe0B N4 129.1(3) 2_656 . ?
N11 Fe0B N6 83.3(3) 2_656 . ?
N11 Fe0B N12 72.0(4) 2_656 2_656 ?
N5 Fe0B N6 71.2(4) . . ?
N5 Fe0B N12 84.9(3) . 2_656 ?
N10 Fe0B N5 128.2(3) 2_656 . ?
N10 Fe0B N6 91.5(3) 2_656 . ?
N10 Fe0B N12 146.5(3) 2_656 2_656 ?
N4 Fe0B N5 77.1(4) . . ?
N4 Fe0B N10 101.3(3) . 2_656 ?
N4 Fe0B N6 147.0(3) . . ?
N4 Fe0B N12 90.0(3) . 2_656 ?
N12 Fe0B N6 96.0(3) 2_656 . ?
N4 N3 Fe0A 136.3(7) . . ?
N4 N3 C11 108.2(8) . . ?
C11 N3 Fe0A 112.8(7) . . ?
C29 N7 Fe0A 114.9(7) . . ?
C25 N7 Fe0A 128.8(8) . . ?
C25 N7 C29 116.1(9) . . ?
C39 N11 Fe0B 115.6(7) . 2_656 ?
C43 N11 Fe0B 120.4(8) . 2_656 ?
C43 N11 C39 121.0(10) . . ?
N10 N9 Fe0A 134.6(7) . . ?
N10 N9 C35 108.0(8) . . ?
C35 N9 Fe0A 111.9(7) . . ?
C15 N5 Fe0B 115.7(7) . . ?
C19 N5 Fe0B 122.7(8) . . ?
C19 N5 C15 120.3(10) . . ?
C10 N2 Fe0A 118.9(8) . . ?
C6 N2 Fe0A 118.3(8) . . ?
C6 N2 C10 121.9(10) . . ?
C1 N1 Fe0A 128.1(8) . . ?
C1 N1 C5 116.7(10) . . ?
C5 N1 Fe0A 114.9(8) . . ?
C34 N8 Fe0A 117.8(7) . . ?
C30 N8 Fe0A 120.0(8) . . ?
C30 N8 C34 121.3(9) . . ?
N9 N10 Fe0B 137.6(6) . 2_656 ?
N9 N10 C38 107.0(8) . . ?
C38 N10 Fe0B 114.6(7) . 2_656 ?
N3 N4 Fe0B 138.0(7) . . ?
N3 N4 C14 107.7(9) . . ?
C14 N4 Fe0B 113.6(8) . . ?
C24 N6 Fe0B 127.6(9) . . ?
C24 N6 C20 118.1(11) . . ?
C20 N6 Fe0B 114.3(8) . . ?
N3 C11 C12 110.7(10) . . ?
N3 C11 C10 114.0(10) . . ?
C12 C11 C10 135.2(11) . . ?
C44 N12 Fe0B 114.9(8) . 2_656 ?
C48 N12 Fe0B 127.8(8) . 2_656 ?
C48 N12 C44 116.9(11) . . ?
N9 C35 C34 114.6(9) . . ?
N9 C35 C36 110.3(9) . . ?
C36 C35 C34 134.9(10) . . ?
N5 C15 C14 113.5(10) . . ?
N5 C15 C16 120.1(12) . . ?
C16 C15 C14 126.4(12) . . ?
N4 C14 C15 118.0(10) . . ?
N4 C14 C12 110.6(10) . . ?
C12 C14 C15 131.3(11) . . ?
N8 C34 C35 111.8(9) . . ?
N8 C34 C33 118.2(10) . . ?
C33 C34 C35 129.9(11) . . ?
N7 C29 C30 112.9(9) . . ?
N7 C29 C28 121.2(11) . . ?
C28 C29 C30 125.9(11) . . ?
C11 C12 C14 102.7(9) . . ?
C11 C12 C13 128.6(12) . . ?
C14 C12 C13 128.7(12) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(12) . . ?
C2 C1 H1 118.7 . . ?
N2 C10 C11 111.6(9) . . ?
N2 C10 C9 119.2(11) . . ?
C9 C10 C11 129.0(11) . . ?
N1 C5 C6 112.4(10) . . ?
N1 C5 C4 122.5(12) . . ?
C4 C5 C6 125.0(12) . . ?
N10 C38 C39 116.6(10) . . ?
N10 C38 C36 111.5(10) . . ?
C36 C38 C39 131.8(11) . . ?
N11 C39 C38 113.5(10) . . ?
N11 C39 C40 119.9(11) . . ?
C40 C39 C38 126.5(12) . . ?
N5 C19 C18 122.5(13) . . ?
N5 C19 C20 114.3(11) . . ?
C18 C19 C20 123.2(12) . . ?
C35 C36 C37 127.5(11) . . ?
C38 C36 C35 103.1(9) . . ?
C38 C36 C37 129.2(11) . . ?
N2 C6 C5 113.4(10) . . ?
N2 C6 C7 120.9(12) . . ?
C7 C6 C5 125.6(12) . . ?
N8 C30 C29 112.0(9) . . ?
N8 C30 C31 121.1(12) . . ?
C31 C30 C29 126.7(11) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 119.0(12) . . ?
C8 C9 H9 120.5 . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.7(13) . . ?
C8 C7 H7 121.1 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(12) . . ?
C32 C33 H33 120.0 . . ?
N11 C43 C44 113.6(11) . . ?
N11 C43 C42 119.1(12) . . ?
C42 C43 C44 127.1(12) . . ?
N7 C25 H25 118.5 . . ?
N7 C25 C26 123.1(12) . . ?
C26 C25 H25 118.5 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(12) . . ?
C27 C28 H28 120.0 . . ?
N12 C44 C43 114.8(11) . . ?
N12 C44 C45 122.1(13) . . ?
C45 C44 C43 123.1(12) . . ?
C33 C32 H32 119.1 . . ?
C33 C32 C31 121.8(12) . . ?
C31 C32 H32 119.1 . . ?
C30 C31 H31 121.3 . . ?
C32 C31 C30 117.5(12) . . ?
C32 C31 H31 121.3 . . ?
C19 C18 H18 121.8 . . ?
C17 C18 C19 116.5(12) . . ?
C17 C18 H18 121.8 . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.3(13) . . ?
C17 C16 H16 121.3 . . ?
N12 C48 H48 118.7 . . ?
N12 C48 C47 122.5(13) . . ?
C47 C48 H48 118.7 . . ?
N6 C24 H24 118.2 . . ?
N6 C24 C23 123.7(13) . . ?
C23 C24 H24 118.2 . . ?
C5 C4 H4 121.1 . . ?
C3 C4 C5 117.8(13) . . ?
C3 C4 H4 121.1 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(13) . . ?
C3 C2 H2 120.8 . . ?
C9 C8 C7 121.2(12) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N6 C20 C19 115.6(11) . . ?
N6 C20 C21 120.8(13) . . ?
C21 C20 C19 123.5(12) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 C4 121.6(13) . . ?
C2 C3 H3 119.2 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(13) . . ?
C27 C26 H26 120.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 120.7(13) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C24 C23 H23 121.0 . . ?
C22 C23 C24 117.9(14) . . ?
C22 C23 H23 121.0 . . ?
C48 C47 H47 120.6 . . ?
C46 C47 C48 118.9(14) . . ?
C46 C47 H47 120.6 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.7(13) . . ?
C41 C42 H42 120.1 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.3(13) . . ?
C21 C22 H22 119.8 . . ?
C18 C17 H17 118.4 . . ?
C16 C17 C18 123.2(12) . . ?
C16 C17 H17 118.4 . . ?
C39 C40 H40 121.0 . . ?
C41 C40 C39 117.9(13) . . ?
C41 C40 H40 121.0 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(13) . . ?
C22 C21 H21 120.5 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(14) . . ?
C46 C45 H45 120.2 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.6(13) . . ?
C45 C46 H46 120.2 . . ?
C42 C41 C40 122.3(13) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
F1 B1 F2 111.1(14) . . ?
F1 B1 F4 111.2(18) . . ?
F1 B1 F3 111.5(15) . . ?
F2 B1 F4 105.5(14) . . ?
F2 B1 F3 111.6(18) . . ?
F3 B1 F4 105.7(12) . . ?
N13 C49 C50 173(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 107(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 112(2) . . ?
F8 B2 F7 107(2) . . ?
F8 B2 F5 110(2) . . ?
F5 B2 F7 110(2) . . ?
F12 B3 F10 107.7(16) . . ?
F9 B3 F12 110.5(15) . . ?
F9 B3 F10 113.6(18) . . ?
F9 B3 F11 113.1(16) . . ?
F11 B3 F12 104.0(17) . . ?
F11 B3 F10 107.3(15) . . ?

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
Fe0A N3 N4 Fe0B 34.3(15) . . . . ?
Fe0A N3 N4 C14 -156.9(8) . . . . ?
Fe0A N3 C11 C12 159.9(7) . . . . ?
Fe0A N3 C11 C10 -16.5(11) . . . . ?
Fe0A N7 C29 C30 -5.6(12) . . . . ?
Fe0A N7 C29 C28 175.2(9) . . . . ?
Fe0A N7 C25 C26 -174.4(9) . . . . ?
Fe0A N9 N10 Fe0B 40.4(14) . . . 2_656 ?
Fe0A N9 N10 C38 -151.0(8) . . . . ?
Fe0A N9 C35 C34 -19.2(11) . . . . ?
Fe0A N9 C35 C36 156.6(7) . . . . ?
Fe0A N2 C10 C11 4.7(12) . . . . ?
Fe0A N2 C10 C9 -170.0(7) . . . . ?
Fe0A N2 C6 C5 -5.2(12) . . . . ?
Fe0A N2 C6 C7 171.3(8) . . . . ?
Fe0A N1 C1 C2 -168.7(9) . . . . ?
Fe0A N1 C5 C6 -7.9(12) . . . . ?
Fe0A N1 C5 C4 171.7(9) . . . . ?
Fe0A N8 C34 C35 2.6(13) . . . . ?
Fe0A N8 C34 C33 -173.8(8) . . . . ?
Fe0A N8 C30 C29 -2.0(13) . . . . ?
Fe0A N8 C30 C31 173.7(8) . . . . ?
Fe0B N11 C39 C38 -19.9(13) 2_656 . . . ?
Fe0B N11 C39 C40 160.9(9) 2_656 . . . ?
Fe0B N11 C43 C44 24.3(14) 2_656 . . . ?
Fe0B N11 C43 C42 -159.9(10) 2_656 . . . ?
Fe0B N5 C15 C14 -15.9(12) . . . . ?
Fe0B N5 C15 C16 166.3(8) . . . . ?
Fe0B N5 C19 C18 -166.2(9) . . . . ?
Fe0B N5 C19 C20 16.1(13) . . . . ?
Fe0B N10 C38 C39 -7.9(13) 2_656 . . . ?
Fe0B N10 C38 C36 173.4(8) 2_656 . . . ?
Fe0B N4 C14 C15 -8.1(11) . . . . ?
Fe0B N4 C14 C12 172.6(7) . . . . ?
Fe0B N6 C24 C23 178.3(9) . . . . ?
Fe0B N6 C20 C19 -3.2(12) . . . . ?
Fe0B N6 C20 C21 -179.7(9) . . . . ?
Fe0B N12 C44 C43 -0.7(14) 2_656 . . . ?
Fe0B N12 C44 C45 179.6(11) 2_656 . . . ?
Fe0B N12 C48 C47 178.0(9) 2_656 . . . ?
N3 Fe0A N8 C34 -107.7(8) . . . . ?
N3 Fe0A N8 C30 82.8(9) . . . . ?
N3 N4 C14 C15 -179.9(9) . . . . ?
N3 N4 C14 C12 0.8(11) . . . . ?
N3 C11 C12 C14 4.9(12) . . . . ?
N3 C11 C12 C13 -173.4(11) . . . . ?
N3 C11 C10 N2 8.2(13) . . . . ?
N3 C11 C10 C9 -177.7(10) . . . . ?
N7 Fe0A N8 C34 168.7(9) . . . . ?
N7 Fe0A N8 C30 -0.8(8) . . . . ?
N7 C29 C30 N8 4.9(14) . . . . ?
N7 C29 C30 C31 -170.6(11) . . . . ?
N7 C29 C28 C27 0.7(19) . . . . ?
N7 C25 C26 C27 -1(2) . . . . ?
N11 C39 C40 C41 -1(2) . . . . ?
N11 C43 C44 N12 -14.1(17) . . . . ?
N11 C43 C44 C45 165.6(12) . . . . ?
N11 C43 C42 C41 0(2) . . . . ?
N9 Fe0A N8 C34 -10.2(8) . . . . ?
N9 Fe0A N8 C30 -179.7(9) . . . . ?
N9 N10 C38 C39 -179.5(10) . . . . ?
N9 N10 C38 C36 1.9(12) . . . . ?
N9 C35 C34 N8 11.3(14) . . . . ?
N9 C35 C34 C33 -172.8(11) . . . . ?
N9 C35 C36 C38 2.4(12) . . . . ?
N9 C35 C36 C37 -172.9(11) . . . . ?
N5 C15 C14 N4 16.0(14) . . . . ?
N5 C15 C14 C12 -164.9(11) . . . . ?
N5 C15 C16 C17 -1.0(17) . . . . ?
N5 C19 C18 C17 2.7(18) . . . . ?
N5 C19 C20 N6 -7.2(15) . . . . ?
N5 C19 C20 C21 169.2(10) . . . . ?
N2 C10 C9 C8 -1.1(16) . . . . ?
N2 C6 C7 C8 -1.2(17) . . . . ?
N1 Fe0A N8 C34 73.2(8) . . . . ?
N1 Fe0A N8 C30 -96.2(8) . . . . ?
N1 C1 C2 C3 -4(2) . . . . ?
N1 C5 C6 N2 8.4(14) . . . . ?
N1 C5 C6 C7 -167.9(10) . . . . ?
N1 C5 C4 C3 -0.1(19) . . . . ?
N8 C34 C33 C32 1.6(17) . . . . ?
N8 C30 C31 C32 -1.9(17) . . . . ?
N10 N9 C35 C34 -177.1(9) . . . . ?
N10 N9 C35 C36 -1.3(11) . . . . ?
N10 C38 C39 N11 18.3(15) . . . . ?
N10 C38 C39 C40 -162.5(12) . . . . ?
N10 C38 C36 C35 -2.6(13) . . . . ?
N10 C38 C36 C37 172.6(11) . . . . ?
N4 N3 C11 C12 -4.7(11) . . . . ?
N4 N3 C11 C10 178.9(8) . . . . ?
N4 C14 C12 C11 -3.4(12) . . . . ?
N4 C14 C12 C13 174.9(10) . . . . ?
N6 C24 C23 C22 3(2) . . . . ?
N6 C20 C21 C22 -0.5(19) . . . . ?
C11 N3 N4 Fe0B -166.4(7) . . . . ?
C11 N3 N4 C14 2.4(11) . . . . ?
C11 C10 C9 C8 -174.8(11) . . . . ?
N12 C44 C45 C46 4(2) . . . . ?
N12 C48 C47 C46 -1(2) . . . . ?
C35 N9 N10 Fe0B -168.8(7) . . . 2_656 ?
C35 N9 N10 C38 -0.3(10) . . . . ?
C35 C34 C33 C32 -174.0(12) . . . . ?
C15 N5 C19 C18 -0.1(17) . . . . ?
C15 N5 C19 C20 -177.8(9) . . . . ?
C15 C14 C12 C11 177.4(11) . . . . ?
C15 C14 C12 C13 -4(2) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?
C14 C15 C16 C17 -178.6(11) . . . . ?
C34 N8 C30 C29 -171.1(10) . . . . ?
C34 N8 C30 C31 4.7(16) . . . . ?
C34 C35 C36 C38 176.9(12) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C34 C33 C32 C31 1.0(19) . . . . ?
C29 N7 C25 C26 1.8(17) . . . . ?
C29 C30 C31 C32 173.1(11) . . . . ?
C29 C28 C27 C26 0(2) . . . . ?
C12 C11 C10 N2 -167.0(11) . . . . ?
C12 C11 C10 C9 7(2) . . . . ?
C1 N1 C5 C6 177.2(10) . . . . ?
C1 N1 C5 C4 -3.2(16) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C10 N2 C6 C5 -174.9(9) . . . . ?
C10 N2 C6 C7 1.6(16) . . . . ?
C10 C11 C12 C14 -179.8(12) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C10 C9 C8 C7 1.5(19) . . . . ?
C5 N1 C1 C2 5.5(17) . . . . ?
C5 C6 C7 C8 174.8(11) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C38 C39 C40 C41 -179.9(13) . . . . ?
C39 N11 C43 C44 -175.8(10) . . . . ?
C39 N11 C43 C42 0.1(18) . . . . ?
C39 C38 C36 C35 179.0(12) . . . . ?
C39 C38 C36 C37 -6(2) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C19 N5 C15 C14 177.1(9) . . . . ?
C19 N5 C15 C16 -0.7(16) . . . . ?
C19 C18 C17 C16 -5(2) . . . . ?
C19 C20 C21 C22 -176.7(12) . . . . ?
C36 C35 C34 N8 -163.1(11) . . . . ?
C36 C35 C34 C33 13(2) . . . . ?
C36 C38 C39 N11 -163.4(12) . . . . ?
C36 C38 C39 C40 16(2) . . . . ?
C6 N2 C10 C11 174.4(9) . . . . ?
C6 N2 C10 C9 -0.4(16) . . . . ?
C6 C5 C4 C3 179.5(12) . . . . ?
C6 C7 C8 C9 -0.3(19) . . . . ?
C30 N8 C34 C35 171.9(9) . . . . ?
C30 N8 C34 C33 -4.5(16) . . . . ?
C30 C29 C28 C27 -178.4(12) . . . . ?
C33 C32 C31 C30 -0.9(19) . . . . ?
C43 N11 C39 C38 179.3(10) . . . . ?
C43 N11 C39 C40 0.1(18) . . . . ?
C43 C44 C45 C46 -175.8(13) . . . . ?
C43 C42 C41 C40 -1(3) . . . . ?
C25 N7 C29 C30 177.7(10) . . . . ?
C25 N7 C29 C28 -1.5(16) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C28 C29 C30 N8 -176.0(11) . . . . ?
C28 C29 C30 C31 9(2) . . . . ?
C44 N12 C48 C47 5.8(18) . . . . ?
C44 C43 C42 C41 175.7(15) . . . . ?
C44 C45 C46 C47 1(2) . . . . ?
C18 C19 C20 N6 175.1(11) . . . . ?
C18 C19 C20 C21 -8.4(19) . . . . ?
C16 C15 C14 N4 -166.3(10) . . . . ?
C16 C15 C14 C12 12.8(19) . . . . ?
C48 N12 C44 C43 172.4(11) . . . . ?
C48 N12 C44 C45 -7.3(19) . . . . ?
C48 C47 C46 C45 -3(2) . . . . ?
C24 N6 C20 C19 176.8(11) . . . . ?
C24 N6 C20 C21 0.3(17) . . . . ?
C24 C23 C22 C21 -3(2) . . . . ?
C4 C5 C6 N2 -171.2(11) . . . . ?
C4 C5 C6 C7 12.5(19) . . . . ?
C20 N6 C24 C23 -1.7(19) . . . . ?
C20 C19 C18 C17 -179.9(11) . . . . ?
C23 C22 C21 C20 2(2) . . . . ?
C42 C43 C44 N12 170.4(13) . . . . ?
C42 C43 C44 C45 -10(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_800ps
_database_code_depnum_ccdc_archive 'CCDC 2195575'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_800ps           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_800ps           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.860 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT084_fe4_800ps           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_800ps           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.47 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_800ps           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02681 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_800ps           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.520        750 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form

_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.860
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4689
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.452
_diffrn_reflns_theta_max         25.452
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3530
_reflns_number_total             4689
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.496
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.1347
_refine_ls_restrained_S_all      1.433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3406
_refine_ls_wR_factor_ref         0.3668
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46875(7) 0.42559(15) 0.83369(9) 0.0938(8) Uani 1 1 d . . . . .
Fe0B Fe 0.37818(8) 0.43118(16) 0.64330(9) 0.0992(8) Uani 1 1 d . . . . .
N3 N 0.4503(4) 0.3273(9) 0.7688(5) 0.095(3) Uani 1 1 d . U . . .
N7 N 0.4106(4) 0.3675(10) 0.8357(5) 0.096(3) Uani 1 1 d . U . . .
N11 N 0.6515(4) 0.5817(10) 0.8582(5) 0.102(3) Uani 1 1 d . U . . .
N9 N 0.5116(4) 0.5257(9) 0.8206(5) 0.094(3) Uani 1 1 d . U . . .
N5 N 0.3599(4) 0.2840(10) 0.6016(6) 0.100(3) Uani 1 1 d . U . . .
N2 N 0.5118(4) 0.3118(9) 0.8754(5) 0.095(3) Uani 1 1 d . U . . .
N1 N 0.5041(4) 0.4849(10) 0.9126(5) 0.100(3) Uani 1 1 d . U . . .
N8 N 0.4217(4) 0.5369(9) 0.7990(5) 0.092(3) Uani 1 1 d . U . . .
N10 N 0.5618(4) 0.5326(8) 0.8401(5) 0.088(3) Uani 1 1 d . U . . .
N4 N 0.4160(4) 0.3247(8) 0.7129(5) 0.085(3) Uani 1 1 d . U . . .
N6 N 0.3384(5) 0.4576(10) 0.5442(5) 0.103(3) Uani 1 1 d . U . . .
C11 C 0.4656(6) 0.2274(11) 0.7865(7) 0.094(4) Uani 1 1 d . U . . .
N12 N 0.6949(5) 0.4091(11) 0.8560(5) 0.110(4) Uani 1 1 d . U . . .
F1 F 0.3507(5) -0.0032(12) 0.7882(5) 0.180(5) Uani 1 1 d . . . . .
C35 C 0.4922(6) 0.6240(11) 0.8103(5) 0.091(4) Uani 1 1 d . U . . .
F2 F 0.3193(4) 0.0776(10) 0.7050(5) 0.171(5) Uani 1 1 d . . . . .
F4 F 0.2728(5) 0.0687(9) 0.7443(7) 0.179(5) Uani 1 1 d . . . . .
C15 C 0.3721(6) 0.2007(12) 0.6357(8) 0.105(4) Uani 1 1 d . U . . .
C14 C 0.4087(6) 0.2221(11) 0.6952(7) 0.100(4) Uani 1 1 d . U . . .
C34 C 0.4387(6) 0.6281(12) 0.7920(7) 0.106(4) Uani 1 1 d . U . . .
C29 C 0.3675(5) 0.4263(12) 0.8102(7) 0.097(4) Uani 1 1 d . U . . .
C12 C 0.4385(6) 0.1569(11) 0.7422(8) 0.101(4) Uani 1 1 d . U . . .
C1 C 0.4977(6) 0.5822(13) 0.9294(7) 0.112(5) Uani 1 1 d . U . . .
H1 H 0.470597 0.623811 0.903886 0.135 Uiso 1 1 calc R . . . .
C10 C 0.5046(6) 0.2210(12) 0.8471(8) 0.103(4) Uani 1 1 d . U . . .
C5 C 0.5410(6) 0.4229(13) 0.9535(7) 0.105(4) Uani 1 1 d . U . . .
F3 F 0.2863(5) -0.0749(10) 0.7096(6) 0.179(5) Uani 1 1 d . . . . .
C38 C 0.5719(6) 0.6366(11) 0.8398(6) 0.101(4) Uani 1 1 d . U . . .
C39 C 0.6234(6) 0.6644(14) 0.8598(7) 0.117(5) Uani 1 1 d . U . . .
C19 C 0.3293(6) 0.2725(13) 0.5436(7) 0.106(4) Uani 1 1 d . U . . .
C36 C 0.5300(6) 0.6976(11) 0.8232(6) 0.097(4) Uani 1 1 d . U . . .
C6 C 0.5432(5) 0.3209(12) 0.9332(6) 0.094(4) Uani 1 1 d . U . . .
C30 C 0.3757(6) 0.5285(12) 0.7924(7) 0.105(4) Uani 1 1 d . U . . .
C9 C 0.5313(6) 0.1316(12) 0.8787(8) 0.111(4) Uani 1 1 d . U . . .
H9 H 0.527189 0.068016 0.860326 0.133 Uiso 1 1 calc R . . . .
C7 C 0.5706(6) 0.2329(13) 0.9657(8) 0.112(4) Uani 1 1 d . U . . .
H7 H 0.592661 0.237618 1.005196 0.135 Uiso 1 1 calc R . . . .
C33 C 0.4057(6) 0.7148(12) 0.7715(7) 0.115(5) Uani 1 1 d . U . . .
H33 H 0.416566 0.778235 0.765217 0.138 Uiso 1 1 calc R . . . .
C43 C 0.6996(6) 0.5926(13) 0.8745(7) 0.109(4) Uani 1 1 d . U . . .
C25 C 0.4070(6) 0.2743(13) 0.8555(7) 0.107(4) Uani 1 1 d . U . . .
H25 H 0.435592 0.231941 0.873302 0.128 Uiso 1 1 calc R . . . .
C28 C 0.3229(6) 0.3951(13) 0.8045(7) 0.115(5) Uani 1 1 d . U . . .
H28 H 0.294480 0.437718 0.786753 0.138 Uiso 1 1 calc R . . . .
C44 C 0.7224(6) 0.4979(14) 0.8637(7) 0.117(5) Uani 1 1 d . U . . .
C32 C 0.3585(7) 0.7044(14) 0.7613(7) 0.112(4) Uani 1 1 d . U . . .
H32 H 0.336702 0.761230 0.746625 0.134 Uiso 1 1 calc R . . . .
C31 C 0.3407(6) 0.6122(14) 0.7717(7) 0.115(5) Uani 1 1 d . U . . .
H31 H 0.308288 0.605999 0.765405 0.138 Uiso 1 1 calc R . . . .
C18 C 0.3077(6) 0.1768(14) 0.5178(8) 0.124(5) Uani 1 1 d . U . . .
H18 H 0.286524 0.169642 0.478230 0.149 Uiso 1 1 calc R . . . .
C16 C 0.3526(6) 0.0992(13) 0.6127(8) 0.121(5) Uani 1 1 d . U . . .
H16 H 0.361973 0.040603 0.636162 0.145 Uiso 1 1 calc R . . . .
C48 C 0.7104(6) 0.3240(13) 0.8421(7) 0.115(5) Uani 1 1 d . U . . .
H48 H 0.691227 0.263426 0.832815 0.138 Uiso 1 1 calc R . . . .
C24 C 0.3324(7) 0.5480(14) 0.5164(8) 0.121(5) Uani 1 1 d . U . . .
H24 H 0.343150 0.608730 0.538211 0.145 Uiso 1 1 calc R . . . .
C4 C 0.5733(6) 0.4556(15) 1.0090(7) 0.117(5) Uani 1 1 d . U . . .
H4 H 0.597585 0.410854 1.036248 0.140 Uiso 1 1 calc R . . . .
C2 C 0.5310(7) 0.6175(16) 0.9834(8) 0.125(5) Uani 1 1 d . U . . .
H2 H 0.527720 0.685250 0.993190 0.150 Uiso 1 1 calc R . . . .
C8 C 0.5636(6) 0.1402(13) 0.9373(8) 0.113(5) Uani 1 1 d . U . . .
H8 H 0.581102 0.081444 0.958216 0.136 Uiso 1 1 calc R . . . .
C20 C 0.3186(5) 0.3696(14) 0.5123(7) 0.104(4) Uani 1 1 d . U . . .
C3 C 0.5687(7) 0.5567(15) 1.0233(8) 0.126(5) Uani 1 1 d . U . . .
H3 H 0.591288 0.582662 1.059727 0.151 Uiso 1 1 calc R . . . .
C26 C 0.3625(6) 0.2375(14) 0.8508(7) 0.117(5) Uani 1 1 d . U . . .
H26 H 0.361431 0.171777 0.864571 0.141 Uiso 1 1 calc R . . . .
C13 C 0.4408(6) 0.0403(11) 0.7436(8) 0.122(5) Uani 1 1 d . U . . .
H13A H 0.474164 0.018120 0.772538 0.183 Uiso 1 1 calc GR . . . .
H13B H 0.433127 0.014531 0.706844 0.183 Uiso 1 1 calc GR . . . .
H13C H 0.416673 0.013374 0.752369 0.183 Uiso 1 1 calc GR . . . .
C37 C 0.5257(7) 0.8151(11) 0.8233(7) 0.119(5) Uani 1 1 d . U . . .
H37A H 0.490710 0.834718 0.802324 0.178 Uiso 1 1 calc GR . . . .
H37B H 0.542538 0.845544 0.805514 0.178 Uiso 1 1 calc GR . . . .
H37C H 0.541217 0.839570 0.862156 0.178 Uiso 1 1 calc GR . . . .
C27 C 0.3212(7) 0.2989(14) 0.8258(8) 0.125(5) Uani 1 1 d . U . . .
H27 H 0.291455 0.276189 0.822977 0.150 Uiso 1 1 calc R . . . .
C23 C 0.3107(7) 0.5579(15) 0.4557(8) 0.121(5) Uani 1 1 d . U . . .
H23 H 0.311192 0.620273 0.438651 0.145 Uiso 1 1 calc R . . . .
C47 C 0.7544(6) 0.3234(15) 0.8410(7) 0.126(5) Uani 1 1 d . U . . .
H47 H 0.763721 0.262123 0.830578 0.151 Uiso 1 1 calc R . . . .
C42 C 0.7221(7) 0.6932(14) 0.8921(9) 0.139(6) Uani 1 1 d . U . . .
H42 H 0.755477 0.703043 0.902136 0.166 Uiso 1 1 calc R . . . .
C22 C 0.2891(7) 0.4685(16) 0.4244(8) 0.136(6) Uani 1 1 d . U . . .
H22 H 0.270421 0.471427 0.384520 0.163 Uiso 1 1 calc R . . . .
C17 C 0.3204(7) 0.0923(15) 0.5557(9) 0.125(5) Uani 1 1 d . U . . .
H17 H 0.305553 0.028019 0.540471 0.150 Uiso 1 1 calc R . . . .
C40 C 0.6459(7) 0.7630(15) 0.8782(8) 0.139(6) Uani 1 1 d . U . . .
H40 H 0.627641 0.819549 0.879552 0.167 Uiso 1 1 calc R . . . .
C21 C 0.2947(7) 0.3789(17) 0.4508(7) 0.125(5) Uani 1 1 d . U . . .
H21 H 0.282617 0.318681 0.428710 0.151 Uiso 1 1 calc R . . . .
C45 C 0.7676(7) 0.4965(17) 0.8675(9) 0.144(6) Uani 1 1 d . U . . .
H45 H 0.787533 0.556262 0.879032 0.173 Uiso 1 1 calc R . . . .
C46 C 0.7846(7) 0.4080(17) 0.8544(9) 0.136(6) Uani 1 1 d . U . . .
H46 H 0.814820 0.406359 0.854738 0.163 Uiso 1 1 calc R . . . .
C41 C 0.6958(7) 0.7731(15) 0.8943(9) 0.135(6) Uani 1 1 d . U . . .
H41 H 0.711550 0.837556 0.907103 0.162 Uiso 1 1 calc R . . . .
B1 B 0.3094(8) 0.016(2) 0.7391(12) 0.136(8) Uani 1 1 d . . . . .
C49 C 0.4284(12) -0.149(3) 0.9060(13) 0.183(7) Uani 1 1 d . U . . .
N13 N 0.4087(9) -0.223(2) 0.9027(10) 0.189(7) Uani 1 1 d . U . . .
C50 C 0.4504(10) -0.044(2) 0.9111(11) 0.186(8) Uani 1 1 d . U . . .
H50A H 0.423700 0.006204 0.892410 0.279 Uiso 1 1 calc GR . . . .
H50B H 0.470180 -0.044465 0.893311 0.279 Uiso 1 1 calc GR . . . .
H50C H 0.471531 -0.026364 0.950966 0.279 Uiso 1 1 calc GR . . . .
F6 F 0.917(2) 0.608(4) 0.985(2) 0.191(17) Uani 0.28(3) 1 d D U P A 1
F7 F 0.8453(18) 0.702(4) 0.943(2) 0.181(17) Uani 0.28(3) 1 d D U P A 1
F8 F 0.8553(19) 0.576(4) 1.005(2) 0.189(18) Uani 0.28(3) 1 d D U P A 1
F5 F 0.9029(19) 0.725(4) 1.0369(19) 0.188(18) Uani 0.28(3) 1 d D U P A 1
B2 B 0.8806(14) 0.651(3) 0.9930(15) 0.187(17) Uani 0.28(3) 1 d D U P A 1
B3 B 0.8868(9) 0.6274(17) 0.9997(11) 0.222(11) Uani 0.72(3) 1 d D U P A 2
F12 F 0.9355(9) 0.652(2) 1.0243(13) 0.255(13) Uani 0.72(3) 1 d D U P A 2
F9 F 0.8588(9) 0.712(2) 0.9770(11) 0.223(10) Uani 0.72(3) 1 d D U P A 2
F10 F 0.8762(9) 0.5487(16) 0.9635(9) 0.210(11) Uani 0.72(3) 1 d D U P A 2
F11 F 0.8838(11) 0.5941(17) 1.0440(11) 0.211(10) Uani 0.72(3) 1 d D U P A 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
Fe0A N3 1.998(12) . ?
Fe0A N7 1.976(11) . ?
Fe0A N9 2.007(11) . ?
Fe0A N2 1.904(12) . ?
Fe0A N1 1.988(12) . ?
Fe0A N8 1.903(11) . ?
Fe0B N11 2.129(12) 2_656 ?
Fe0B N5 2.122(12) . ?
Fe0B N10 2.116(11) 2_656 ?
Fe0B N4 2.127(11) . ?
Fe0B N6 2.339(13) . ?
Fe0B N12 2.290(14) 2_656 ?
N3 N4 1.332(15) . ?
N3 C11 1.363(16) . ?
N7 C29 1.367(18) . ?
N7 C25 1.340(19) . ?
N11 C39 1.39(2) . ?
N11 C43 1.320(19) . ?
N9 N10 1.358(15) . ?
N9 C35 1.362(17) . ?
N5 C15 1.336(19) . ?
N5 C19 1.365(19) . ?
N2 C10 1.349(18) . ?
N2 C6 1.359(18) . ?
N1 C1 1.380(19) . ?
N1 C5 1.363(18) . ?
N8 C34 1.335(18) . ?
N8 C30 1.344(18) . ?
N10 C38 1.371(17) . ?
N4 C14 1.379(17) . ?
N6 C24 1.34(2) . ?
N6 C20 1.360(19) . ?
C11 C12 1.39(2) . ?
C11 C10 1.46(2) . ?
N12 C44 1.37(2) . ?
N12 C48 1.325(19) . ?
F1 B1 1.31(2) . ?
C35 C34 1.46(2) . ?
C35 C36 1.400(19) . ?
F2 B1 1.37(2) . ?
F4 B1 1.38(3) . ?
C15 C14 1.44(2) . ?
C15 C16 1.43(2) . ?
C14 C12 1.40(2) . ?
C34 C33 1.41(2) . ?
C29 C30 1.46(2) . ?
C29 C28 1.37(2) . ?
C12 C13 1.50(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.36(2) . ?
C10 C9 1.41(2) . ?
C5 C6 1.44(2) . ?
C5 C4 1.38(2) . ?
F3 B1 1.39(3) . ?
C38 C39 1.44(2) . ?
C38 C36 1.37(2) . ?
C39 C40 1.41(2) . ?
C19 C18 1.40(2) . ?
C19 C20 1.45(2) . ?
C36 C37 1.51(2) . ?
C6 C7 1.41(2) . ?
C30 C31 1.42(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.38(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.37(2) . ?
C33 H33 0.9300 . ?
C33 C32 1.35(2) . ?
C43 C44 1.51(2) . ?
C43 C42 1.43(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.40(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.38(2) . ?
C44 C45 1.35(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.39(2) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.41(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.34(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.38(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.43(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.35(2) . ?
C8 H8 0.9300 . ?
C20 C21 1.44(2) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.35(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.38(2) . ?
C47 H47 0.9300 . ?
C47 C46 1.35(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.33(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.32(2) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.38(2) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.37(3) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.11(3) . ?
C49 C50 1.47(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.39(3) . ?
F7 B2 1.39(3) . ?
F8 B2 1.39(3) . ?
F5 B2 1.39(3) . ?
B3 F12 1.331(18) . ?
B3 F9 1.327(18) . ?
B3 F10 1.327(18) . ?
B3 F11 1.329(18) . ?

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
N3 Fe0A N9 99.0(5) . . ?
N7 Fe0A N3 86.7(5) . . ?
N7 Fe0A N9 160.5(5) . . ?
N7 Fe0A N1 96.4(5) . . ?
N2 Fe0A N3 80.4(5) . . ?
N2 Fe0A N7 93.5(5) . . ?
N2 Fe0A N9 105.8(5) . . ?
N2 Fe0A N1 80.0(5) . . ?
N1 Fe0A N3 160.3(5) . . ?
N1 Fe0A N9 84.5(5) . . ?
N8 Fe0A N3 104.0(5) . . ?
N8 Fe0A N7 79.8(5) . . ?
N8 Fe0A N9 80.7(5) . . ?
N8 Fe0A N2 171.6(5) . . ?
N8 Fe0A N1 95.7(5) . . ?
N11 Fe0B N6 83.3(4) 2_656 . ?
N11 Fe0B N12 72.2(5) 2_656 2_656 ?
N5 Fe0B N11 143.4(5) . 2_656 ?
N5 Fe0B N4 77.1(5) . . ?
N5 Fe0B N6 71.1(5) . . ?
N5 Fe0B N12 84.5(4) . 2_656 ?
N10 Fe0B N11 76.7(5) 2_656 2_656 ?
N10 Fe0B N5 128.4(4) 2_656 . ?
N10 Fe0B N4 100.9(4) 2_656 . ?
N10 Fe0B N6 91.9(4) 2_656 . ?
N10 Fe0B N12 146.8(5) 2_656 2_656 ?
N4 Fe0B N11 129.2(4) . 2_656 ?
N4 Fe0B N6 146.9(4) . . ?
N4 Fe0B N12 90.1(4) . 2_656 ?
N12 Fe0B N6 95.7(5) 2_656 . ?
N4 N3 Fe0A 136.1(9) . . ?
N4 N3 C11 107.7(11) . . ?
C11 N3 Fe0A 113.2(10) . . ?
C29 N7 Fe0A 116.2(10) . . ?
C25 N7 Fe0A 127.9(10) . . ?
C25 N7 C29 115.8(12) . . ?
C39 N11 Fe0B 114.9(10) . 2_656 ?
C43 N11 Fe0B 120.2(11) . 2_656 ?
C43 N11 C39 121.7(14) . . ?
N10 N9 Fe0A 134.4(9) . . ?
N10 N9 C35 108.3(11) . . ?
C35 N9 Fe0A 111.5(9) . . ?
C15 N5 Fe0B 116.0(10) . . ?
C15 N5 C19 119.7(14) . . ?
C19 N5 Fe0B 123.2(11) . . ?
C10 N2 Fe0A 117.6(10) . . ?
C10 N2 C6 122.9(13) . . ?
C6 N2 Fe0A 118.8(10) . . ?
C1 N1 Fe0A 127.8(11) . . ?
C5 N1 Fe0A 114.8(10) . . ?
C5 N1 C1 117.4(14) . . ?
C34 N8 Fe0A 118.1(9) . . ?
C34 N8 C30 121.3(13) . . ?
C30 N8 Fe0A 119.4(10) . . ?
N9 N10 Fe0B 138.0(8) . 2_656 ?
N9 N10 C38 106.2(11) . . ?
C38 N10 Fe0B 114.9(10) . 2_656 ?
N3 N4 Fe0B 138.3(9) . . ?
N3 N4 C14 108.2(11) . . ?
C14 N4 Fe0B 112.7(10) . . ?
C24 N6 Fe0B 127.7(11) . . ?
C24 N6 C20 118.1(15) . . ?
C20 N6 Fe0B 114.2(11) . . ?
N3 C11 C12 111.3(14) . . ?
N3 C11 C10 112.6(13) . . ?
C12 C11 C10 136.1(14) . . ?
C44 N12 Fe0B 115.7(12) . 2_656 ?
C48 N12 Fe0B 127.7(11) . 2_656 ?
C48 N12 C44 116.0(15) . . ?
N9 C35 C34 113.9(13) . . ?
N9 C35 C36 110.4(13) . . ?
C36 C35 C34 135.6(14) . . ?
N5 C15 C14 113.8(13) . . ?
N5 C15 C16 121.2(16) . . ?
C16 C15 C14 124.8(16) . . ?
N4 C14 C15 117.7(14) . . ?
N4 C14 C12 109.8(14) . . ?
C12 C14 C15 132.4(14) . . ?
N8 C34 C35 112.4(13) . . ?
N8 C34 C33 119.2(15) . . ?
C33 C34 C35 128.3(16) . . ?
N7 C29 C30 111.7(12) . . ?
C28 C29 N7 123.9(15) . . ?
C28 C29 C30 124.3(14) . . ?
C11 C12 C14 102.7(13) . . ?
C11 C12 C13 128.9(16) . . ?
C14 C12 C13 128.3(15) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0(16) . . ?
C2 C1 H1 120.0 . . ?
N2 C10 C11 113.2(13) . . ?
N2 C10 C9 118.7(15) . . ?
C9 C10 C11 127.9(15) . . ?
N1 C5 C6 113.7(14) . . ?
N1 C5 C4 122.9(16) . . ?
C4 C5 C6 123.4(16) . . ?
N10 C38 C39 116.8(14) . . ?
N10 C38 C36 112.1(13) . . ?
C36 C38 C39 131.0(14) . . ?
N11 C39 C38 113.0(15) . . ?
N11 C39 C40 119.8(16) . . ?
C40 C39 C38 127.2(17) . . ?
N5 C19 C18 122.7(16) . . ?
N5 C19 C20 113.4(14) . . ?
C18 C19 C20 123.7(16) . . ?
C35 C36 C37 127.5(15) . . ?
C38 C36 C35 102.9(13) . . ?
C38 C36 C37 129.4(14) . . ?
N2 C6 C5 112.2(13) . . ?
N2 C6 C7 119.5(15) . . ?
C7 C6 C5 128.2(16) . . ?
N8 C30 C29 112.4(13) . . ?
N8 C30 C31 122.0(15) . . ?
C31 C30 C29 125.5(15) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.9(15) . . ?
C8 C9 H9 120.6 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.1(16) . . ?
C8 C7 H7 121.0 . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.2(16) . . ?
C32 C33 H33 120.4 . . ?
N11 C43 C44 114.2(15) . . ?
N11 C43 C42 118.5(16) . . ?
C42 C43 C44 126.6(15) . . ?
N7 C25 H25 118.4 . . ?
N7 C25 C26 123.2(15) . . ?
C26 C25 H25 118.4 . . ?
C29 C28 H28 120.9 . . ?
C29 C28 C27 118.2(16) . . ?
C27 C28 H28 120.9 . . ?
N12 C44 C43 112.5(15) . . ?
C45 C44 N12 122.5(18) . . ?
C45 C44 C43 124.7(17) . . ?
C33 C32 H32 118.6 . . ?
C33 C32 C31 122.9(16) . . ?
C31 C32 H32 118.6 . . ?
C30 C31 H31 122.5 . . ?
C32 C31 C30 115.0(15) . . ?
C32 C31 H31 122.5 . . ?
C19 C18 H18 122.3 . . ?
C19 C18 C17 115.4(16) . . ?
C17 C18 H18 122.3 . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.1(18) . . ?
C17 C16 H16 121.4 . . ?
N12 C48 H48 119.3 . . ?
N12 C48 C47 121.5(17) . . ?
C47 C48 H48 119.3 . . ?
N6 C24 H24 117.5 . . ?
N6 C24 C23 124.9(16) . . ?
C23 C24 H24 117.5 . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.3(18) . . ?
C3 C4 H4 120.9 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(18) . . ?
C3 C2 H2 119.0 . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 122.0(16) . . ?
C7 C8 H8 119.0 . . ?
N6 C20 C19 116.7(15) . . ?
N6 C20 C21 117.5(16) . . ?
C21 C20 C19 125.2(16) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.1(18) . . ?
C2 C3 H3 120.4 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(17) . . ?
C27 C26 H26 120.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.2(17) . . ?
C26 C27 H27 119.9 . . ?
C24 C23 H23 122.3 . . ?
C22 C23 C24 115.4(17) . . ?
C22 C23 H23 122.3 . . ?
C48 C47 H47 118.6 . . ?
C46 C47 C48 122.8(19) . . ?
C46 C47 H47 118.6 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.5(17) . . ?
C41 C42 H42 119.7 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(18) . . ?
C21 C22 H22 119.9 . . ?
C18 C17 H17 118.1 . . ?
C16 C17 C18 123.8(17) . . ?
C16 C17 H17 118.1 . . ?
C39 C40 H40 121.2 . . ?
C41 C40 C39 117.6(19) . . ?
C41 C40 H40 121.2 . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.3(19) . . ?
C22 C21 H21 118.4 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.0(19) . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 115.3(18) . . ?
C47 C46 H46 122.3 . . ?
C45 C46 H46 122.3 . . ?
C42 C41 C40 121.8(18) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
F1 B1 F2 111.1(17) . . ?
F1 B1 F4 114(2) . . ?
F1 B1 F3 111(2) . . ?
F2 B1 F4 106.0(19) . . ?
F2 B1 F3 109(2) . . ?
F4 B1 F3 105.4(15) . . ?
N13 C49 C50 174(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 109(2) . . ?
F6 B2 F5 110(2) . . ?
F7 B2 F5 108(2) . . ?
F8 B2 F6 112(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 111(2) . . ?
F9 B3 F12 109.5(18) . . ?
F9 B3 F11 110.4(19) . . ?
F10 B3 F12 109.4(19) . . ?
F10 B3 F9 115(2) . . ?
F10 B3 F11 109.0(18) . . ?
F11 B3 F12 102.5(19) . . ?

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
Fe0A N3 N4 Fe0B 34(2) . . . . ?
Fe0A N3 N4 C14 -156.9(10) . . . . ?
Fe0A N3 C11 C12 159.8(9) . . . . ?
Fe0A N3 C11 C10 -18.2(14) . . . . ?
Fe0A N7 C29 C30 -7.1(16) . . . . ?
Fe0A N7 C29 C28 175.7(13) . . . . ?
Fe0A N7 C25 C26 -174.7(11) . . . . ?
Fe0A N9 N10 Fe0B 41.0(19) . . . 2_656 ?
Fe0A N9 N10 C38 -151.3(11) . . . . ?
Fe0A N9 C35 C34 -19.5(14) . . . . ?
Fe0A N9 C35 C36 157.1(9) . . . . ?
Fe0A N2 C10 C11 3.4(16) . . . . ?
Fe0A N2 C10 C9 -171.5(10) . . . . ?
Fe0A N2 C6 C5 -4.5(16) . . . . ?
Fe0A N2 C6 C7 171.9(9) . . . . ?
Fe0A N1 C1 C2 -168.6(12) . . . . ?
Fe0A N1 C5 C6 -7.2(16) . . . . ?
Fe0A N1 C5 C4 172.3(12) . . . . ?
Fe0A N8 C34 C35 3.2(17) . . . . ?
Fe0A N8 C34 C33 -174.0(11) . . . . ?
Fe0A N8 C30 C29 -4.3(17) . . . . ?
Fe0A N8 C30 C31 174.3(11) . . . . ?
Fe0B N11 C39 C38 -20.9(17) 2_656 . . . ?
Fe0B N11 C39 C40 160.6(13) 2_656 . . . ?
Fe0B N11 C43 C44 27.9(19) 2_656 . . . ?
Fe0B N11 C43 C42 -160.9(13) 2_656 . . . ?
Fe0B N5 C15 C14 -17.9(16) . . . . ?
Fe0B N5 C15 C16 166.9(11) . . . . ?
Fe0B N5 C19 C18 -164.3(12) . . . . ?
Fe0B N5 C19 C20 11.4(17) . . . . ?
Fe0B N10 C38 C39 -10.0(17) 2_656 . . . ?
Fe0B N10 C38 C36 173.9(10) 2_656 . . . ?
Fe0B N4 C14 C15 -9.0(15) . . . . ?
Fe0B N4 C14 C12 174.1(8) . . . . ?
Fe0B N6 C24 C23 175.5(12) . . . . ?
Fe0B N6 C20 C19 -6.3(15) . . . . ?
Fe0B N6 C20 C21 -178.3(10) . . . . ?
Fe0B N12 C44 C43 3.2(17) 2_656 . . . ?
Fe0B N12 C44 C45 176.3(15) 2_656 . . . ?
Fe0B N12 C48 C47 176.9(11) 2_656 . . . ?
N3 N4 C14 C15 178.8(12) . . . . ?
N3 N4 C14 C12 1.9(15) . . . . ?
N3 C11 C12 C14 4.8(15) . . . . ?
N3 C11 C12 C13 -175.9(13) . . . . ?
N3 C11 C10 N2 10.1(17) . . . . ?
N3 C11 C10 C9 -175.6(13) . . . . ?
N7 C29 C30 N8 7.2(19) . . . . ?
N7 C29 C30 C31 -171.4(14) . . . . ?
N7 C29 C28 C27 0(3) . . . . ?
N7 C25 C26 C27 -1(3) . . . . ?
N11 C39 C40 C41 0(3) . . . . ?
N11 C43 C44 N12 -19(2) . . . . ?
N11 C43 C44 C45 168.0(17) . . . . ?
N11 C43 C42 C41 3(3) . . . . ?
N9 N10 C38 C39 179.1(13) . . . . ?
N9 N10 C38 C36 3.0(16) . . . . ?
N9 C35 C34 N8 11.4(18) . . . . ?
N9 C35 C34 C33 -171.7(14) . . . . ?
N9 C35 C36 C38 1.8(15) . . . . ?
N9 C35 C36 C37 -173.7(13) . . . . ?
N5 C15 C14 N4 18.0(19) . . . . ?
N5 C15 C14 C12 -166.0(14) . . . . ?
N5 C15 C16 C17 -2(2) . . . . ?
N5 C19 C18 C17 -1(2) . . . . ?
N5 C19 C20 N6 -2.2(19) . . . . ?
N5 C19 C20 C21 169.1(13) . . . . ?
N2 C10 C9 C8 0(2) . . . . ?
N2 C6 C7 C8 -1(2) . . . . ?
N1 C1 C2 C3 -5(3) . . . . ?
N1 C5 C6 N2 7.5(18) . . . . ?
N1 C5 C6 C7 -168.5(13) . . . . ?
N1 C5 C4 C3 -2(3) . . . . ?
N8 C34 C33 C32 2(2) . . . . ?
N8 C30 C31 C32 -3(2) . . . . ?
N10 N9 C35 C34 -176.7(12) . . . . ?
N10 N9 C35 C36 -0.1(14) . . . . ?
N10 C38 C39 N11 20(2) . . . . ?
N10 C38 C39 C40 -161.3(16) . . . . ?
N10 C38 C36 C35 -2.9(16) . . . . ?
N10 C38 C36 C37 172.4(14) . . . . ?
N4 N3 C11 C12 -3.8(14) . . . . ?
N4 N3 C11 C10 178.2(11) . . . . ?
N4 C14 C12 C11 -4.0(15) . . . . ?
N4 C14 C12 C13 176.7(13) . . . . ?
N6 C24 C23 C22 9(3) . . . . ?
N6 C20 C21 C22 -3(2) . . . . ?
C11 N3 N4 Fe0B -168.0(9) . . . . ?
C11 N3 N4 C14 1.1(13) . . . . ?
C11 C10 C9 C8 -173.8(14) . . . . ?
N12 C44 C45 C46 11(3) . . . . ?
N12 C48 C47 C46 1(3) . . . . ?
C35 N9 N10 Fe0B -169.4(10) . . . 2_656 ?
C35 N9 N10 C38 -1.7(13) . . . . ?
C35 C34 C33 C32 -174.6(16) . . . . ?
C15 N5 C19 C18 3(2) . . . . ?
C15 N5 C19 C20 178.8(12) . . . . ?
C15 C14 C12 C11 179.7(15) . . . . ?
C15 C14 C12 C13 0(3) . . . . ?
C15 C16 C17 C18 5(3) . . . . ?
C14 C15 C16 C17 -176.9(15) . . . . ?
C34 N8 C30 C29 -171.5(13) . . . . ?
C34 N8 C30 C31 7(2) . . . . ?
C34 C35 C36 C38 177.4(16) . . . . ?
C34 C35 C36 C37 2(3) . . . . ?
C34 C33 C32 C31 2(3) . . . . ?
C29 N7 C25 C26 0(2) . . . . ?
C29 C30 C31 C32 175.6(15) . . . . ?
C29 C28 C27 C26 -1(3) . . . . ?
C12 C11 C10 N2 -167.2(14) . . . . ?
C12 C11 C10 C9 7(3) . . . . ?
C1 N1 C5 C6 176.5(13) . . . . ?
C1 N1 C5 C4 -4(2) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C10 N2 C6 C5 -175.0(12) . . . . ?
C10 N2 C6 C7 1(2) . . . . ?
C10 C11 C12 C14 -177.9(15) . . . . ?
C10 C11 C12 C13 1(3) . . . . ?
C10 C9 C8 C7 0(2) . . . . ?
C5 N1 C1 C2 7(2) . . . . ?
C5 C6 C7 C8 174.5(14) . . . . ?
C5 C4 C3 C2 4(3) . . . . ?
C38 C39 C40 C41 -178.3(17) . . . . ?
C39 N11 C43 C44 -173.5(13) . . . . ?
C39 N11 C43 C42 -2(2) . . . . ?
C39 C38 C36 C35 -178.3(16) . . . . ?
C39 C38 C36 C37 -3(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C19 N5 C15 C14 173.7(12) . . . . ?
C19 N5 C15 C16 -1(2) . . . . ?
C19 C18 C17 C16 -3(3) . . . . ?
C19 C20 C21 C22 -174.7(17) . . . . ?
C36 C35 C34 N8 -164.1(14) . . . . ?
C36 C35 C34 C33 13(3) . . . . ?
C36 C38 C39 N11 -164.4(15) . . . . ?
C36 C38 C39 C40 14(3) . . . . ?
C6 N2 C10 C11 174.0(11) . . . . ?
C6 N2 C10 C9 -1(2) . . . . ?
C6 C5 C4 C3 177.9(15) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C30 N8 C34 C35 170.6(13) . . . . ?
C30 N8 C34 C33 -7(2) . . . . ?
C30 C29 C28 C27 -176.7(16) . . . . ?
C33 C32 C31 C30 -2(2) . . . . ?
C43 N11 C39 C38 179.5(14) . . . . ?
C43 N11 C39 C40 1(2) . . . . ?
C43 C44 C45 C46 -177.0(18) . . . . ?
C43 C42 C41 C40 -2(3) . . . . ?
C25 N7 C29 C30 177.4(13) . . . . ?
C25 N7 C29 C28 0(2) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C28 C29 C30 N8 -175.6(15) . . . . ?
C28 C29 C30 C31 6(3) . . . . ?
C44 N12 C48 C47 6(2) . . . . ?
C44 C43 C42 C41 172.9(19) . . . . ?
C44 C45 C46 C47 -3(3) . . . . ?
C18 C19 C20 N6 173.4(13) . . . . ?
C18 C19 C20 C21 -15(2) . . . . ?
C16 C15 C14 N4 -167.1(13) . . . . ?
C16 C15 C14 C12 9(3) . . . . ?
C48 N12 C44 C43 175.2(14) . . . . ?
C48 N12 C44 C45 -12(3) . . . . ?
C48 C47 C46 C45 -2(3) . . . . ?
C24 N6 C20 C19 175.1(14) . . . . ?
C24 N6 C20 C21 3(2) . . . . ?
C24 C23 C22 C21 -8(3) . . . . ?
C4 C5 C6 N2 -172.1(14) . . . . ?
C4 C5 C6 C7 12(3) . . . . ?
C20 N6 C24 C23 -6(2) . . . . ?
C20 C19 C18 C17 -176.2(15) . . . . ?
C23 C22 C21 C20 6(3) . . . . ?
C42 C43 C44 N12 170.6(16) . . . . ?
C42 C43 C44 C45 -2(3) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_100ns
_database_code_depnum_ccdc_archive 'CCDC 2195577'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_100ns           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_100ns           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.938 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_100ns           
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.09 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_100ns           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01604 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_100ns           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.521        337 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form

_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5139
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.493
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4549
_reflns_number_total             5139
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0951
_refine_ls_restrained_S_all      1.257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1165P)²+41.5439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2446
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46874(4) 0.42544(9) 0.83356(5) 0.0571(4) Uani 1 1 d . . . . .
Fe0B Fe 0.37805(5) 0.43133(9) 0.64326(6) 0.0618(4) Uani 1 1 d . . . . .
N3 N 0.4509(2) 0.3268(5) 0.7687(3) 0.0585(18) Uani 1 1 d . U . . .
N7 N 0.4104(2) 0.3666(5) 0.8356(3) 0.0572(17) Uani 1 1 d . U . . .
N11 N 0.6505(3) 0.5816(6) 0.8583(3) 0.0645(19) Uani 1 1 d . U . . .
N9 N 0.5119(2) 0.5251(5) 0.8212(3) 0.0581(18) Uani 1 1 d . U . . .
N5 N 0.3596(3) 0.2839(6) 0.6012(3) 0.0636(18) Uani 1 1 d . U . . .
N2 N 0.5119(2) 0.3118(5) 0.8746(3) 0.0589(18) Uani 1 1 d . U . . .
N1 N 0.5038(3) 0.4838(6) 0.9130(3) 0.0643(19) Uani 1 1 d . U . . .
N8 N 0.4225(3) 0.5376(5) 0.7992(3) 0.0614(18) Uani 1 1 d . U . . .
N10 N 0.5613(3) 0.5339(5) 0.8405(3) 0.0566(17) Uani 1 1 d . U . . .
N4 N 0.4155(3) 0.3247(5) 0.7124(3) 0.0611(18) Uani 1 1 d . U . . .
N6 N 0.3386(3) 0.4582(6) 0.5445(3) 0.074(2) Uani 1 1 d . U . . .
C11 C 0.4663(3) 0.2280(7) 0.7868(4) 0.061(2) Uani 1 1 d . U . . .
N12 N 0.6949(3) 0.4114(6) 0.8558(3) 0.068(2) Uani 1 1 d . U . . .
F1 F 0.3513(3) -0.0018(7) 0.7878(3) 0.139(3) Uani 1 1 d . . . . .
C35 C 0.4917(3) 0.6244(6) 0.8099(4) 0.058(2) Uani 1 1 d . U . . .
F2 F 0.3186(3) 0.0799(7) 0.7040(4) 0.140(3) Uani 1 1 d . . . . .
F4 F 0.2735(3) 0.0686(6) 0.7447(4) 0.130(3) Uani 1 1 d . . . . .
C15 C 0.3727(3) 0.1987(7) 0.6354(4) 0.065(2) Uani 1 1 d . U . . .
C14 C 0.4080(3) 0.2221(6) 0.6953(4) 0.061(2) Uani 1 1 d . U . . .
C34 C 0.4391(3) 0.6307(7) 0.7917(4) 0.063(2) Uani 1 1 d . U . . .
C29 C 0.3677(3) 0.4273(7) 0.8100(4) 0.066(2) Uani 1 1 d . U . . .
C12 C 0.4393(3) 0.1579(7) 0.7421(4) 0.065(2) Uani 1 1 d . U . . .
C1 C 0.4983(4) 0.5799(8) 0.9289(4) 0.075(3) Uani 1 1 d . U . . .
H1 H 0.471890 0.621599 0.902379 0.090 Uiso 1 1 calc R . . . .
C10 C 0.5046(3) 0.2189(7) 0.8468(4) 0.064(2) Uani 1 1 d . U . . .
C5 C 0.5409(3) 0.4221(8) 0.9529(4) 0.069(2) Uani 1 1 d . U . . .
F3 F 0.2871(3) -0.0748(6) 0.7096(4) 0.135(3) Uani 1 1 d . . . . .
C38 C 0.5718(3) 0.6373(7) 0.8408(4) 0.064(2) Uani 1 1 d . U . . .
C39 C 0.6235(4) 0.6633(7) 0.8593(4) 0.073(3) Uani 1 1 d . U . . .
C19 C 0.3284(3) 0.2732(8) 0.5442(4) 0.071(2) Uani 1 1 d . U . . .
C36 C 0.5294(3) 0.6976(6) 0.8237(4) 0.063(2) Uani 1 1 d . U . . .
C6 C 0.5432(3) 0.3195(7) 0.9322(4) 0.064(2) Uani 1 1 d . U . . .
C30 C 0.3756(3) 0.5275(7) 0.7914(4) 0.063(2) Uani 1 1 d . U . . .
C9 C 0.5313(4) 0.1303(8) 0.8787(5) 0.074(3) Uani 1 1 d . U . . .
H9 H 0.527378 0.066426 0.860671 0.088 Uiso 1 1 calc R . . . .
C7 C 0.5706(4) 0.2344(8) 0.9650(5) 0.080(3) Uani 1 1 d . U . . .
H7 H 0.593121 0.240739 1.004301 0.097 Uiso 1 1 calc R . . . .
C33 C 0.4065(4) 0.7162(7) 0.7719(4) 0.075(3) Uani 1 1 d . U . . .
H33 H 0.417167 0.779864 0.765512 0.090 Uiso 1 1 calc R . . . .
C43 C 0.6993(4) 0.5940(8) 0.8732(4) 0.075(3) Uani 1 1 d . U . . .
C25 C 0.4068(4) 0.2735(8) 0.8560(4) 0.072(2) Uani 1 1 d . U . . .
H25 H 0.435519 0.231880 0.874324 0.086 Uiso 1 1 calc R . . . .
C28 C 0.3230(4) 0.3915(9) 0.8042(4) 0.080(3) Uani 1 1 d . U . . .
H28 H 0.294072 0.432712 0.785453 0.096 Uiso 1 1 calc R . . . .
C44 C 0.7223(4) 0.4990(8) 0.8659(4) 0.076(3) Uani 1 1 d . U . . .
C32 C 0.3579(4) 0.7047(8) 0.7617(4) 0.077(3) Uani 1 1 d . U . . .
H32 H 0.335881 0.761313 0.748322 0.093 Uiso 1 1 calc R . . . .
C31 C 0.3420(4) 0.6121(8) 0.7710(4) 0.078(3) Uani 1 1 d . U . . .
H31 H 0.309314 0.604903 0.763890 0.094 Uiso 1 1 calc R . . . .
C18 C 0.3082(4) 0.1773(8) 0.5191(5) 0.080(3) Uani 1 1 d . U . . .
H18 H 0.287269 0.170845 0.479453 0.096 Uiso 1 1 calc R . . . .
C16 C 0.3525(4) 0.0994(8) 0.6125(5) 0.081(3) Uani 1 1 d . U . . .
H16 H 0.360995 0.041076 0.636053 0.097 Uiso 1 1 calc R . . . .
C48 C 0.7104(4) 0.3255(8) 0.8420(4) 0.077(3) Uani 1 1 d . U . . .
H48 H 0.691120 0.265241 0.833411 0.092 Uiso 1 1 calc R . . . .
C24 C 0.3328(4) 0.5474(9) 0.5155(5) 0.085(3) Uani 1 1 d . U . . .
H24 H 0.345458 0.608034 0.537113 0.102 Uiso 1 1 calc R . . . .
C4 C 0.5735(4) 0.4573(9) 1.0088(4) 0.082(3) Uani 1 1 d . U . . .
H4 H 0.598354 0.413348 1.036021 0.098 Uiso 1 1 calc R . . . .
C2 C 0.5310(4) 0.6189(9) 0.9839(5) 0.081(3) Uani 1 1 d . U . . .
H2 H 0.526976 0.686396 0.993400 0.097 Uiso 1 1 calc R . . . .
C8 C 0.5636(4) 0.1403(8) 0.9375(5) 0.080(3) Uani 1 1 d . U . . .
H8 H 0.581054 0.081947 0.958993 0.096 Uiso 1 1 calc R . . . .
C20 C 0.3190(4) 0.3707(9) 0.5116(4) 0.076(3) Uani 1 1 d . U . . .
C3 C 0.5687(4) 0.5569(9) 1.0234(5) 0.086(3) Uani 1 1 d . U . . .
H3 H 0.591015 0.581953 1.060187 0.104 Uiso 1 1 calc R . . . .
C26 C 0.3621(4) 0.2355(8) 0.8511(5) 0.084(3) Uani 1 1 d . U . . .
H26 H 0.360998 0.170113 0.865178 0.100 Uiso 1 1 calc R . . . .
C13 C 0.4420(4) 0.0408(7) 0.7451(5) 0.093(3) Uani 1 1 d . U . . .
H13A H 0.474285 0.019703 0.776852 0.139 Uiso 1 1 calc GR . . . .
H13B H 0.437758 0.013633 0.710082 0.139 Uiso 1 1 calc GR . . . .
H13C H 0.415677 0.014345 0.750404 0.139 Uiso 1 1 calc GR . . . .
C37 C 0.5261(4) 0.8147(7) 0.8243(5) 0.090(3) Uani 1 1 d . U . . .
H37A H 0.491321 0.835627 0.802545 0.135 Uiso 1 1 calc GR . . . .
H37B H 0.543956 0.844477 0.807534 0.135 Uiso 1 1 calc GR . . . .
H37C H 0.541039 0.838576 0.863180 0.135 Uiso 1 1 calc GR . . . .
C27 C 0.3208(4) 0.2981(9) 0.8252(5) 0.087(3) Uani 1 1 d . U . . .
H27 H 0.290786 0.276252 0.821899 0.104 Uiso 1 1 calc R . . . .
C23 C 0.3103(4) 0.5571(9) 0.4576(5) 0.088(3) Uani 1 1 d . U . . .
H23 H 0.308599 0.621343 0.440879 0.105 Uiso 1 1 calc R . . . .
C47 C 0.7547(4) 0.3222(9) 0.8400(5) 0.084(3) Uani 1 1 d . U . . .
H47 H 0.764262 0.261561 0.829466 0.101 Uiso 1 1 calc R . . . .
C42 C 0.7229(4) 0.6908(9) 0.8922(5) 0.097(4) Uani 1 1 d . U . . .
H42 H 0.756591 0.699519 0.903456 0.117 Uiso 1 1 calc R . . . .
C22 C 0.2899(4) 0.4688(10) 0.4245(5) 0.092(3) Uani 1 1 d . U . . .
H22 H 0.273303 0.472354 0.384695 0.110 Uiso 1 1 calc R . . . .
C17 C 0.3200(4) 0.0922(9) 0.5545(5) 0.088(3) Uani 1 1 d . U . . .
H17 H 0.305468 0.028018 0.538544 0.106 Uiso 1 1 calc R . . . .
C40 C 0.6465(4) 0.7623(8) 0.8773(5) 0.084(3) Uani 1 1 d . U . . .
H40 H 0.628136 0.819382 0.877609 0.101 Uiso 1 1 calc R . . . .
C21 C 0.2946(4) 0.3751(10) 0.4517(4) 0.089(3) Uani 1 1 d . U . . .
H21 H 0.281440 0.314617 0.430154 0.107 Uiso 1 1 calc R . . . .
C45 C 0.7674(4) 0.4993(10) 0.8659(5) 0.096(3) Uani 1 1 d . U . . .
H45 H 0.786302 0.560182 0.874085 0.116 Uiso 1 1 calc R . . . .
C46 C 0.7833(4) 0.4101(10) 0.8540(5) 0.095(3) Uani 1 1 d . U . . .
H46 H 0.813921 0.408766 0.855344 0.114 Uiso 1 1 calc R . . . .
C41 C 0.6955(5) 0.7725(9) 0.8940(6) 0.103(4) Uani 1 1 d . U . . .
H41 H 0.711138 0.836961 0.907062 0.123 Uiso 1 1 calc R . . . .
B1 B 0.3089(5) 0.0172(11) 0.7365(6) 0.087(4) Uani 1 1 d . . . . .
C49 C 0.4283(7) -0.1457(17) 0.9054(7) 0.136(4) Uani 1 1 d . U . . .
N13 N 0.4082(6) -0.2244(13) 0.9025(6) 0.145(4) Uani 1 1 d . U . . .
C50 C 0.4499(6) -0.0464(14) 0.9108(7) 0.148(5) Uani 1 1 d . U . . .
H50A H 0.427365 -0.004529 0.878098 0.222 Uiso 1 1 calc GR . . . .
H50B H 0.481536 -0.053830 0.912639 0.222 Uiso 1 1 calc GR . . . .
H50C H 0.455375 -0.013366 0.945150 0.222 Uiso 1 1 calc GR . . . .
F6 F 0.9138(14) 0.614(3) 0.9841(13) 0.188(12) Uani 0.336(18) 1 d D U P A 1
F7 F 0.8458(14) 0.701(3) 0.9467(14) 0.189(13) Uani 0.336(18) 1 d D U P A 1
F8 F 0.8564(13) 0.584(3) 1.0077(15) 0.192(12) Uani 0.336(18) 1 d D U P A 1
F5 F 0.9023(13) 0.725(3) 1.0358(12) 0.193(12) Uani 0.336(18) 1 d D U P A 1
B2 B 0.8802(11) 0.654(2) 0.9948(11) 0.189(12) Uani 0.336(18) 1 d D U P A 1
B3 B 0.8862(6) 0.6293(11) 0.9992(7) 0.115(6) Uani 0.664(18) 1 d D U P A 2
F12 F 0.9352(5) 0.6500(12) 1.0217(9) 0.194(8) Uani 0.664(18) 1 d D U P A 2
F9 F 0.8581(6) 0.7132(12) 0.9749(8) 0.167(7) Uani 0.664(18) 1 d D U P A 2
F10 F 0.8749(6) 0.5488(9) 0.9624(6) 0.155(7) Uani 0.664(18) 1 d D U P A 2
F11 F 0.8846(7) 0.5931(10) 1.0444(7) 0.153(6) Uani 0.664(18) 1 d D U P A 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
Fe0A N3 2.003(7) . ?
Fe0A N7 1.986(7) . ?
Fe0A N9 2.001(7) . ?
Fe0A N2 1.900(7) . ?
Fe0A N1 1.995(7) . ?
Fe0A N8 1.897(7) . ?
Fe0B N11 2.111(7) 2_656 ?
Fe0B N5 2.129(7) . ?
Fe0B N10 2.141(7) 2_656 ?
Fe0B N4 2.120(8) . ?
Fe0B N6 2.331(8) . ?
Fe0B N12 2.287(8) 2_656 ?
N3 N4 1.345(10) . ?
N3 C11 1.353(10) . ?
N7 C29 1.370(11) . ?
N7 C25 1.345(12) . ?
N11 C39 1.350(12) . ?
N11 C43 1.356(12) . ?
N9 N10 1.339(9) . ?
N9 C35 1.382(11) . ?
N5 C15 1.353(12) . ?
N5 C19 1.344(11) . ?
N2 C10 1.365(11) . ?
N2 C6 1.353(11) . ?
N1 C1 1.347(12) . ?
N1 C5 1.352(12) . ?
N8 C34 1.356(11) . ?
N8 C30 1.361(11) . ?
N10 C38 1.364(11) . ?
N4 C14 1.374(10) . ?
N6 C24 1.349(13) . ?
N6 C20 1.367(12) . ?
C11 C12 1.389(12) . ?
C11 C10 1.443(13) . ?
N12 C44 1.347(12) . ?
N12 C48 1.330(12) . ?
F1 B1 1.352(14) . ?
C35 C34 1.438(12) . ?
C35 C36 1.389(12) . ?
F2 B1 1.341(15) . ?
F4 B1 1.393(16) . ?
C15 C14 1.447(13) . ?
C15 C16 1.413(13) . ?
C14 C12 1.399(13) . ?
C34 C33 1.394(12) . ?
C29 C30 1.448(13) . ?
C29 C28 1.389(13) . ?
C12 C13 1.503(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.393(14) . ?
C10 C9 1.408(13) . ?
C5 C6 1.446(13) . ?
C5 C4 1.396(14) . ?
F3 B1 1.367(15) . ?
C38 C39 1.445(13) . ?
C38 C36 1.378(12) . ?
C39 C40 1.414(13) . ?
C19 C18 1.388(13) . ?
C19 C20 1.472(14) . ?
C36 C37 1.505(12) . ?
C6 C7 1.386(13) . ?
C30 C31 1.403(13) . ?
C9 H9 0.9300 . ?
C9 C8 1.386(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(15) . ?
C33 H33 0.9300 . ?
C33 C32 1.391(14) . ?
C43 C44 1.475(14) . ?
C43 C42 1.396(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.406(13) . ?
C28 H28 0.9300 . ?
C28 C27 1.344(14) . ?
C44 C45 1.397(14) . ?
C32 H32 0.9300 . ?
C32 C31 1.359(14) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.375(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(15) . ?
C48 H48 0.9300 . ?
C48 C47 1.400(14) . ?
C24 H24 0.9300 . ?
C24 C23 1.358(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.369(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(15) . ?
C8 H8 0.9300 . ?
C20 C21 1.399(14) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.357(14) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.380(15) . ?
C47 H47 0.9300 . ?
C47 C46 1.360(15) . ?
C42 H42 0.9300 . ?
C42 C41 1.363(16) . ?
C22 H22 0.9300 . ?
C22 C21 1.379(15) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.344(15) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.349(16) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.16(2) . ?
C49 C50 1.41(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.32(2) . ?
F7 B2 1.33(2) . ?
F8 B2 1.32(2) . ?
F5 B2 1.32(2) . ?
B3 F12 1.335(14) . ?
B3 F9 1.324(14) . ?
B3 F10 1.352(14) . ?
B3 F11 1.341(14) . ?

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 Fe0A N3 86.9(3) . . ?
N7 Fe0A N9 160.9(3) . . ?
N7 Fe0A N1 95.9(3) . . ?
N9 Fe0A N3 99.0(3) . . ?
N2 Fe0A N3 79.8(3) . . ?
N2 Fe0A N7 93.7(3) . . ?
N2 Fe0A N9 105.2(3) . . ?
N2 Fe0A N1 80.1(3) . . ?
N1 Fe0A N3 159.8(3) . . ?
N1 Fe0A N9 84.8(3) . . ?
N8 Fe0A N3 104.6(3) . . ?
N8 Fe0A N7 80.6(3) . . ?
N8 Fe0A N9 80.3(3) . . ?
N8 Fe0A N2 172.6(3) . . ?
N8 Fe0A N1 95.6(3) . . ?
N11 Fe0B N5 143.8(3) 2_656 . ?
N11 Fe0B N10 75.9(3) 2_656 2_656 ?
N11 Fe0B N4 129.5(3) 2_656 . ?
N11 Fe0B N6 83.1(3) 2_656 . ?
N11 Fe0B N12 72.3(3) 2_656 2_656 ?
N5 Fe0B N10 128.2(3) . 2_656 ?
N5 Fe0B N6 71.2(3) . . ?
N5 Fe0B N12 85.2(3) . 2_656 ?
N10 Fe0B N6 91.4(3) 2_656 . ?
N10 Fe0B N12 146.2(3) 2_656 2_656 ?
N4 Fe0B N5 77.0(3) . . ?
N4 Fe0B N10 101.3(3) . 2_656 ?
N4 Fe0B N6 146.9(3) . . ?
N4 Fe0B N12 90.3(3) . 2_656 ?
N12 Fe0B N6 95.9(3) 2_656 . ?
N4 N3 Fe0A 135.0(5) . . ?
N4 N3 C11 108.7(7) . . ?
C11 N3 Fe0A 112.8(6) . . ?
C29 N7 Fe0A 114.9(6) . . ?
C25 N7 Fe0A 128.3(6) . . ?
C25 N7 C29 116.7(7) . . ?
C39 N11 Fe0B 116.8(6) . 2_656 ?
C39 N11 C43 120.6(8) . . ?
C43 N11 Fe0B 120.2(6) . 2_656 ?
N10 N9 Fe0A 135.7(5) . . ?
N10 N9 C35 107.6(6) . . ?
C35 N9 Fe0A 111.2(5) . . ?
C15 N5 Fe0B 116.5(6) . . ?
C19 N5 Fe0B 122.9(7) . . ?
C19 N5 C15 119.5(8) . . ?
C10 N2 Fe0A 118.7(6) . . ?
C6 N2 Fe0A 119.1(6) . . ?
C6 N2 C10 121.3(7) . . ?
C1 N1 Fe0A 127.2(7) . . ?
C1 N1 C5 118.2(8) . . ?
C5 N1 Fe0A 114.2(6) . . ?
C34 N8 Fe0A 119.6(6) . . ?
C34 N8 C30 121.1(7) . . ?
C30 N8 Fe0A 118.4(6) . . ?
N9 N10 Fe0B 136.8(5) . 2_656 ?
N9 N10 C38 107.7(7) . . ?
C38 N10 Fe0B 114.6(6) . 2_656 ?
N3 N4 Fe0B 138.3(5) . . ?
N3 N4 C14 107.4(7) . . ?
C14 N4 Fe0B 113.5(6) . . ?
C24 N6 Fe0B 129.3(7) . . ?
C24 N6 C20 115.7(9) . . ?
C20 N6 Fe0B 115.0(7) . . ?
N3 C11 C12 110.5(8) . . ?
N3 C11 C10 114.5(8) . . ?
C12 C11 C10 135.0(8) . . ?
C44 N12 Fe0B 115.1(7) . 2_656 ?
C48 N12 Fe0B 126.9(6) . 2_656 ?
C48 N12 C44 117.8(9) . . ?
N9 C35 C34 115.4(7) . . ?
N9 C35 C36 110.0(7) . . ?
C36 C35 C34 134.3(8) . . ?
N5 C15 C14 113.0(7) . . ?
N5 C15 C16 121.1(9) . . ?
C16 C15 C14 125.9(10) . . ?
N4 C14 C15 118.4(8) . . ?
N4 C14 C12 109.8(8) . . ?
C12 C14 C15 131.7(8) . . ?
N8 C34 C35 110.4(7) . . ?
N8 C34 C33 119.7(8) . . ?
C33 C34 C35 129.7(9) . . ?
N7 C29 C30 112.9(8) . . ?
N7 C29 C28 120.8(9) . . ?
C28 C29 C30 126.4(9) . . ?
C11 C12 C14 103.6(7) . . ?
C11 C12 C13 127.4(9) . . ?
C14 C12 C13 129.0(9) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(10) . . ?
C2 C1 H1 118.9 . . ?
N2 C10 C11 111.1(7) . . ?
N2 C10 C9 119.1(9) . . ?
C9 C10 C11 129.6(9) . . ?
N1 C5 C6 114.3(8) . . ?
N1 C5 C4 121.3(10) . . ?
C4 C5 C6 124.4(10) . . ?
N10 C38 C39 116.2(8) . . ?
N10 C38 C36 111.2(8) . . ?
C36 C38 C39 132.5(8) . . ?
N11 C39 C38 113.6(8) . . ?
N11 C39 C40 119.8(9) . . ?
C40 C39 C38 126.6(9) . . ?
N5 C19 C18 122.0(10) . . ?
N5 C19 C20 114.2(8) . . ?
C18 C19 C20 123.9(10) . . ?
C35 C36 C37 128.6(9) . . ?
C38 C36 C35 103.4(7) . . ?
C38 C36 C37 127.8(9) . . ?
N2 C6 C5 111.6(8) . . ?
N2 C6 C7 121.2(9) . . ?
C7 C6 C5 127.1(10) . . ?
N8 C30 C29 113.0(7) . . ?
N8 C30 C31 120.1(9) . . ?
C31 C30 C29 126.9(9) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 C10 118.6(10) . . ?
C8 C9 H9 120.7 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.0(10) . . ?
C8 C7 H7 121.0 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 119.0(9) . . ?
C32 C33 H33 120.5 . . ?
N11 C43 C44 113.8(8) . . ?
N11 C43 C42 120.1(10) . . ?
C42 C43 C44 126.1(10) . . ?
N7 C25 H25 118.1 . . ?
N7 C25 C26 123.9(9) . . ?
C26 C25 H25 118.1 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.9(10) . . ?
C27 C28 H28 119.6 . . ?
N12 C44 C43 114.8(9) . . ?
N12 C44 C45 121.7(10) . . ?
C45 C44 C43 123.3(10) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.0(9) . . ?
C31 C32 H32 119.5 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.9(10) . . ?
C32 C31 H31 120.6 . . ?
C19 C18 H18 121.0 . . ?
C17 C18 C19 118.0(10) . . ?
C17 C18 H18 121.0 . . ?
C15 C16 H16 121.2 . . ?
C17 C16 C15 117.6(10) . . ?
C17 C16 H16 121.2 . . ?
N12 C48 H48 118.6 . . ?
N12 C48 C47 122.7(10) . . ?
C47 C48 H48 118.6 . . ?
N6 C24 H24 116.9 . . ?
N6 C24 C23 126.2(11) . . ?
C23 C24 H24 116.9 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.5(11) . . ?
C3 C4 H4 120.2 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(10) . . ?
C3 C2 H2 120.5 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.7(9) . . ?
C7 C8 H8 119.2 . . ?
N6 C20 C19 114.9(9) . . ?
N6 C20 C21 121.2(11) . . ?
C21 C20 C19 123.8(10) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(10) . . ?
C2 C3 H3 120.2 . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.3(10) . . ?
C27 C26 H26 121.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 120.5(10) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C24 C23 H23 121.0 . . ?
C24 C23 C22 117.9(11) . . ?
C22 C23 H23 121.0 . . ?
C48 C47 H47 120.9 . . ?
C46 C47 C48 118.2(11) . . ?
C46 C47 H47 120.9 . . ?
C43 C42 H42 120.6 . . ?
C41 C42 C43 118.9(10) . . ?
C41 C42 H42 120.6 . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.6(10) . . ?
C21 C22 H22 120.7 . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.7(10) . . ?
C16 C17 H17 119.1 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.8(10) . . ?
C41 C40 H40 120.6 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(11) . . ?
C22 C21 H21 119.8 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.1(11) . . ?
C46 C45 H45 120.4 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.3(11) . . ?
C45 C46 H46 119.9 . . ?
C42 C41 H41 119.1 . . ?
C40 C41 C42 121.7(10) . . ?
C40 C41 H41 119.1 . . ?
F1 B1 F4 110.0(12) . . ?
F1 B1 F3 110.0(12) . . ?
F2 B1 F1 111.1(11) . . ?
F2 B1 F4 106.7(11) . . ?
F2 B1 F3 112.2(12) . . ?
F3 B1 F4 106.6(10) . . ?
N13 C49 C50 175(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 106(2) . . ?
F6 B2 F8 114(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F7 107(2) . . ?
F5 B2 F7 109(2) . . ?
F5 B2 F8 111(2) . . ?
F12 B3 F10 106.6(14) . . ?
F12 B3 F11 102.8(15) . . ?
F9 B3 F12 111.3(14) . . ?
F9 B3 F10 113.7(15) . . ?
F9 B3 F11 114.3(15) . . ?
F11 B3 F10 107.4(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe0A N3 N4 Fe0B 36.4(12) . . . . ?
Fe0A N3 N4 C14 -155.2(6) . . . . ?
Fe0A N3 C11 C12 159.7(6) . . . . ?
Fe0A N3 C11 C10 -18.0(9) . . . . ?
Fe0A N7 C29 C30 -5.6(10) . . . . ?
Fe0A N7 C29 C28 174.6(7) . . . . ?
Fe0A N7 C25 C26 -174.6(7) . . . . ?
Fe0A N9 N10 Fe0B 41.7(12) . . . 2_656 ?
Fe0A N9 N10 C38 -150.6(7) . . . . ?
Fe0A N9 C35 C34 -18.5(9) . . . . ?
Fe0A N9 C35 C36 156.4(6) . . . . ?
Fe0A N2 C10 C11 5.5(9) . . . . ?
Fe0A N2 C10 C9 -170.9(6) . . . . ?
Fe0A N2 C6 C5 -4.9(9) . . . . ?
Fe0A N2 C6 C7 171.8(7) . . . . ?
Fe0A N1 C1 C2 -168.5(7) . . . . ?
Fe0A N1 C5 C6 -8.7(10) . . . . ?
Fe0A N1 C5 C4 171.4(7) . . . . ?
Fe0A N8 C34 C35 3.2(10) . . . . ?
Fe0A N8 C34 C33 -173.5(7) . . . . ?
Fe0A N8 C30 C29 -1.7(10) . . . . ?
Fe0A N8 C30 C31 174.3(7) . . . . ?
Fe0B N11 C39 C38 -19.0(11) 2_656 . . . ?
Fe0B N11 C39 C40 161.2(8) 2_656 . . . ?
Fe0B N11 C43 C44 22.1(11) 2_656 . . . ?
Fe0B N11 C43 C42 -159.3(8) 2_656 . . . ?
Fe0B N5 C15 C14 -14.4(9) . . . . ?
Fe0B N5 C15 C16 165.2(7) . . . . ?
Fe0B N5 C19 C18 -165.8(7) . . . . ?
Fe0B N5 C19 C20 15.5(10) . . . . ?
Fe0B N10 C38 C39 -8.0(10) 2_656 . . . ?
Fe0B N10 C38 C36 173.2(6) 2_656 . . . ?
Fe0B N4 C14 C15 -6.2(10) . . . . ?
Fe0B N4 C14 C12 171.9(5) . . . . ?
Fe0B N6 C24 C23 178.5(8) . . . . ?
Fe0B N6 C20 C19 -3.2(10) . . . . ?
Fe0B N6 C20 C21 -179.6(7) . . . . ?
Fe0B N12 C44 C43 -2.7(11) 2_656 . . . ?
Fe0B N12 C44 C45 -179.2(8) 2_656 . . . ?
Fe0B N12 C48 C47 176.9(7) 2_656 . . . ?
N3 Fe0A N2 C10 -11.9(6) . . . . ?
N3 Fe0A N2 C6 178.7(6) . . . . ?
N3 Fe0A N8 C34 -107.4(7) . . . . ?
N3 Fe0A N8 C30 83.3(7) . . . . ?
N3 N4 C14 C15 -177.8(7) . . . . ?
N3 N4 C14 C12 0.3(9) . . . . ?
N3 C11 C12 C14 2.5(10) . . . . ?
N3 C11 C12 C13 -175.1(9) . . . . ?
N3 C11 C10 N2 8.8(10) . . . . ?
N3 C11 C10 C9 -175.3(9) . . . . ?
N7 Fe0A N2 C10 74.3(6) . . . . ?
N7 Fe0A N2 C6 -95.1(6) . . . . ?
N7 Fe0A N8 C34 168.3(7) . . . . ?
N7 Fe0A N8 C30 -1.0(6) . . . . ?
N7 C29 C30 N8 4.8(11) . . . . ?
N7 C29 C30 C31 -170.9(9) . . . . ?
N7 C29 C28 C27 2.3(15) . . . . ?
N7 C25 C26 C27 -1.2(16) . . . . ?
N11 C39 C40 C41 -1.1(16) . . . . ?
N11 C43 C44 N12 -11.4(13) . . . . ?
N11 C43 C44 C45 164.9(10) . . . . ?
N11 C43 C42 C41 -1.6(18) . . . . ?
N9 Fe0A N2 C10 -108.6(6) . . . . ?
N9 Fe0A N2 C6 82.0(6) . . . . ?
N9 Fe0A N8 C34 -10.5(7) . . . . ?
N9 Fe0A N8 C30 -179.8(7) . . . . ?
N9 N10 C38 C39 -178.8(8) . . . . ?
N9 N10 C38 C36 2.4(10) . . . . ?
N9 C35 C34 N8 10.6(11) . . . . ?
N9 C35 C34 C33 -173.1(9) . . . . ?
N9 C35 C36 C38 3.0(10) . . . . ?
N9 C35 C36 C37 -173.1(9) . . . . ?
N5 C15 C14 N4 13.6(11) . . . . ?
N5 C15 C14 C12 -164.0(9) . . . . ?
N5 C15 C16 C17 1.2(14) . . . . ?
N5 C19 C18 C17 1.4(15) . . . . ?
N5 C19 C20 N6 -6.9(12) . . . . ?
N5 C19 C20 C21 169.4(9) . . . . ?
N2 C10 C9 C8 0.9(13) . . . . ?
N2 C6 C7 C8 -2.7(14) . . . . ?
N1 Fe0A N2 C10 169.7(6) . . . . ?
N1 Fe0A N2 C6 0.3(6) . . . . ?
N1 Fe0A N8 C34 73.2(7) . . . . ?
N1 Fe0A N8 C30 -96.1(6) . . . . ?
N1 C1 C2 C3 -2.2(15) . . . . ?
N1 C5 C6 N2 8.7(11) . . . . ?
N1 C5 C6 C7 -167.7(9) . . . . ?
N1 C5 C4 C3 -1.5(15) . . . . ?
N8 C34 C33 C32 1.9(14) . . . . ?
N8 C30 C31 C32 -3.0(14) . . . . ?
N10 N9 C35 C34 -176.6(7) . . . . ?
N10 N9 C35 C36 -1.6(9) . . . . ?
N10 C38 C39 N11 17.6(12) . . . . ?
N10 C38 C39 C40 -162.6(10) . . . . ?
N10 C38 C36 C35 -3.3(10) . . . . ?
N10 C38 C36 C37 172.8(9) . . . . ?
N4 N3 C11 C12 -2.5(10) . . . . ?
N4 N3 C11 C10 179.8(7) . . . . ?
N4 C14 C12 C11 -1.7(9) . . . . ?
N4 C14 C12 C13 175.9(9) . . . . ?
N6 C24 C23 C22 1.9(18) . . . . ?
N6 C20 C21 C22 0.0(16) . . . . ?
C11 N3 N4 Fe0B -167.1(6) . . . . ?
C11 N3 N4 C14 1.3(9) . . . . ?
C11 C10 C9 C8 -174.7(9) . . . . ?
N12 C44 C45 C46 1.8(17) . . . . ?
N12 C48 C47 C46 1.5(16) . . . . ?
C35 N9 N10 Fe0B -168.2(6) . . . 2_656 ?
C35 N9 N10 C38 -0.4(9) . . . . ?
C35 C34 C33 C32 -174.2(9) . . . . ?
C15 N5 C19 C18 1.5(13) . . . . ?
C15 N5 C19 C20 -177.3(8) . . . . ?
C15 C14 C12 C11 176.1(9) . . . . ?
C15 C14 C12 C13 -6.4(16) . . . . ?
C15 C16 C17 C18 1.8(16) . . . . ?
C14 C15 C16 C17 -179.2(9) . . . . ?
C34 N8 C30 C29 -170.9(8) . . . . ?
C34 N8 C30 C31 5.2(13) . . . . ?
C34 C35 C36 C38 176.5(10) . . . . ?
C34 C35 C36 C37 0.5(17) . . . . ?
C34 C33 C32 C31 0.2(15) . . . . ?
C29 N7 C25 C26 1.6(13) . . . . ?
C29 C30 C31 C32 172.4(9) . . . . ?
C29 C28 C27 C26 -1.9(17) . . . . ?
C12 C11 C10 N2 -168.2(9) . . . . ?
C12 C11 C10 C9 7.7(17) . . . . ?
C1 N1 C5 C6 178.5(8) . . . . ?
C1 N1 C5 C4 -1.4(13) . . . . ?
C1 C2 C3 C4 -0.8(16) . . . . ?
C10 N2 C6 C5 -174.0(7) . . . . ?
C10 N2 C6 C7 2.7(12) . . . . ?
C10 C11 C12 C14 179.6(9) . . . . ?
C10 C11 C12 C13 2.0(16) . . . . ?
C10 C9 C8 C7 -1.0(15) . . . . ?
C5 N1 C1 C2 3.2(14) . . . . ?
C5 C6 C7 C8 173.5(9) . . . . ?
C5 C4 C3 C2 2.5(16) . . . . ?
C38 C39 C40 C41 179.1(11) . . . . ?
C39 N11 C43 C44 -176.0(8) . . . . ?
C39 N11 C43 C42 2.7(15) . . . . ?
C39 C38 C36 C35 178.2(10) . . . . ?
C39 C38 C36 C37 -5.7(18) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C19 N5 C15 C14 177.6(7) . . . . ?
C19 N5 C15 C16 -2.8(13) . . . . ?
C19 C18 C17 C16 -3.1(16) . . . . ?
C19 C20 C21 C22 -176.0(10) . . . . ?
C36 C35 C34 N8 -162.7(9) . . . . ?
C36 C35 C34 C33 13.6(18) . . . . ?
C36 C38 C39 N11 -163.9(9) . . . . ?
C36 C38 C39 C40 15.9(18) . . . . ?
C6 N2 C10 C11 174.6(7) . . . . ?
C6 N2 C10 C9 -1.8(12) . . . . ?
C6 C5 C4 C3 178.6(9) . . . . ?
C6 C7 C8 C9 1.8(15) . . . . ?
C30 N8 C34 C35 172.2(8) . . . . ?
C30 N8 C34 C33 -4.6(13) . . . . ?
C30 C29 C28 C27 -177.4(10) . . . . ?
C33 C32 C31 C30 0.3(15) . . . . ?
C43 N11 C39 C38 178.5(8) . . . . ?
C43 N11 C39 C40 -1.3(14) . . . . ?
C43 C44 C45 C46 -174.3(11) . . . . ?
C43 C42 C41 C40 -1(2) . . . . ?
C25 N7 C29 C30 177.7(8) . . . . ?
C25 N7 C29 C28 -2.1(13) . . . . ?
C25 C26 C27 C28 1.3(17) . . . . ?
C28 C29 C30 N8 -175.5(9) . . . . ?
C28 C29 C30 C31 8.8(16) . . . . ?
C44 N12 C48 C47 2.6(14) . . . . ?
C44 C43 C42 C41 176.9(11) . . . . ?
C44 C45 C46 C47 2.4(19) . . . . ?
C18 C19 C20 N6 174.4(9) . . . . ?
C18 C19 C20 C21 -9.3(15) . . . . ?
C16 C15 C14 N4 -166.0(9) . . . . ?
C16 C15 C14 C12 16.4(16) . . . . ?
C48 N12 C44 C43 172.2(9) . . . . ?
C48 N12 C44 C45 -4.2(15) . . . . ?
C48 C47 C46 C45 -4.0(17) . . . . ?
C24 N6 C20 C19 176.4(9) . . . . ?
C24 N6 C20 C21 0.0(14) . . . . ?
C24 C23 C22 C21 -1.7(17) . . . . ?
C4 C5 C6 N2 -171.3(8) . . . . ?
C4 C5 C6 C7 12.2(15) . . . . ?
C20 N6 C24 C23 -1.0(16) . . . . ?
C20 C19 C18 C17 -179.9(9) . . . . ?
C23 C22 C21 C20 0.8(17) . . . . ?
C42 C43 C44 N12 170.0(10) . . . . ?
C42 C43 C44 C45 -13.6(18) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_1ns
_database_code_depnum_ccdc_archive 'CCDC 2195578'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_1ns             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_1ns             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.796 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_1ns             
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.66 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_1ns             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02291 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_1ns             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.520        619 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form




_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.886
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4832
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.452
_diffrn_reflns_theta_max         25.452
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.796
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3774
_reflns_number_total             4832
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4832
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.1101
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1505P)²+31.7443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2716
_refine_ls_wR_factor_ref         0.2998
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46892(6) 0.42587(12) 0.83361(7) 0.0884(6) Uani 1 1 d . . . . .
Fe0B Fe 0.37877(7) 0.43173(13) 0.64389(8) 0.0989(7) Uani 1 1 d . . . . .
N3 N 0.4499(4) 0.3283(7) 0.7682(4) 0.088(2) Uani 1 1 d . U . . .
N7 N 0.4102(3) 0.3689(8) 0.8350(4) 0.091(3) Uani 1 1 d . U . . .
N11 N 0.6492(4) 0.5806(9) 0.8575(4) 0.100(3) Uani 1 1 d . U . . .
N9 N 0.5108(3) 0.5254(7) 0.8206(4) 0.086(2) Uani 1 1 d . U . . .
N5 N 0.3599(4) 0.2846(8) 0.6019(5) 0.101(3) Uani 1 1 d . U . . .
N2 N 0.5107(3) 0.3126(7) 0.8737(4) 0.089(2) Uani 1 1 d . U . . .
N1 N 0.5038(3) 0.4847(8) 0.9128(4) 0.093(3) Uani 1 1 d . U . . .
N8 N 0.4232(4) 0.5383(7) 0.7998(4) 0.091(3) Uani 1 1 d . U . . .
N10 N 0.5607(4) 0.5322(7) 0.8397(4) 0.090(2) Uani 1 1 d . U . . .
N4 N 0.4154(3) 0.3249(7) 0.7124(4) 0.088(2) Uani 1 1 d . U . . .
N6 N 0.3391(4) 0.4589(9) 0.5441(5) 0.113(3) Uani 1 1 d . U . . .
C11 C 0.4666(5) 0.2300(9) 0.7865(6) 0.094(3) Uani 1 1 d . U . . .
N12 N 0.6947(4) 0.4122(9) 0.8553(4) 0.106(3) Uani 1 1 d . U . . .
F1 F 0.3508(5) -0.0006(11) 0.7871(5) 0.213(5) Uani 1 1 d . . . . .
C35 C 0.4920(5) 0.6242(9) 0.8103(5) 0.090(3) Uani 1 1 d . U . . .
F2 F 0.3183(5) 0.0774(11) 0.7046(5) 0.213(5) Uani 1 1 d . . . . .
F4 F 0.2736(4) 0.0681(9) 0.7429(6) 0.196(5) Uani 1 1 d . . . . .
C15 C 0.3742(5) 0.2000(10) 0.6371(6) 0.101(4) Uani 1 1 d . U . . .
C14 C 0.4096(5) 0.2242(9) 0.6976(6) 0.095(3) Uani 1 1 d . U . . .
C34 C 0.4387(5) 0.6306(9) 0.7921(5) 0.099(3) Uani 1 1 d . U . . .
C29 C 0.3680(4) 0.4308(11) 0.8094(5) 0.098(3) Uani 1 1 d . U . . .
C12 C 0.4396(5) 0.1586(9) 0.7424(6) 0.098(3) Uani 1 1 d . U . . .
C1 C 0.4993(5) 0.5799(11) 0.9292(6) 0.109(4) Uani 1 1 d . U . . .
H1 H 0.473452 0.622178 0.902134 0.131 Uiso 1 1 calc R . . . .
C10 C 0.5045(5) 0.2201(9) 0.8474(6) 0.098(3) Uani 1 1 d . U . . .
C5 C 0.5403(5) 0.4223(12) 0.9519(6) 0.106(4) Uani 1 1 d . U . . .
F3 F 0.2876(5) -0.0750(9) 0.7116(6) 0.207(5) Uani 1 1 d . . . . .
C38 C 0.5716(5) 0.6358(10) 0.8408(5) 0.099(3) Uani 1 1 d . U . . .
C39 C 0.6224(6) 0.6626(11) 0.8585(6) 0.117(4) Uani 1 1 d . U . . .
C19 C 0.3293(5) 0.2759(12) 0.5439(6) 0.105(4) Uani 1 1 d . U . . .
C36 C 0.5290(5) 0.6974(9) 0.8236(5) 0.102(4) Uani 1 1 d . U . . .
C6 C 0.5425(5) 0.3194(11) 0.9318(6) 0.100(3) Uani 1 1 d . U . . .
C30 C 0.3760(5) 0.5305(10) 0.7915(5) 0.097(3) Uani 1 1 d . U . . .
C9 C 0.5308(5) 0.1302(11) 0.8787(6) 0.111(4) Uani 1 1 d . U . . .
H9 H 0.526734 0.066561 0.860463 0.133 Uiso 1 1 calc R . . . .
C7 C 0.5699(5) 0.2334(12) 0.9637(7) 0.119(4) Uani 1 1 d . U . . .
H7 H 0.593112 0.239845 1.002850 0.143 Uiso 1 1 calc R . . . .
C33 C 0.4073(6) 0.7164(11) 0.7726(5) 0.116(4) Uani 1 1 d . U . . .
H33 H 0.418180 0.779815 0.766207 0.139 Uiso 1 1 calc R . . . .
C43 C 0.6979(5) 0.5944(10) 0.8737(6) 0.108(4) Uani 1 1 d . U . . .
C25 C 0.4064(5) 0.2759(11) 0.8547(6) 0.115(4) Uani 1 1 d . U . . .
H25 H 0.434965 0.233582 0.872276 0.138 Uiso 1 1 calc R . . . .
C28 C 0.3229(6) 0.3950(13) 0.8040(7) 0.125(4) Uani 1 1 d . U . . .
H28 H 0.294108 0.436679 0.785753 0.150 Uiso 1 1 calc R . . . .
C44 C 0.7221(5) 0.4991(12) 0.8663(6) 0.114(4) Uani 1 1 d . U . . .
C32 C 0.3590(6) 0.7043(12) 0.7627(6) 0.118(4) Uani 1 1 d . U . . .
H32 H 0.336989 0.760929 0.749496 0.141 Uiso 1 1 calc R . . . .
C31 C 0.3430(5) 0.6125(12) 0.7717(6) 0.114(4) Uani 1 1 d . U . . .
H31 H 0.310393 0.605191 0.764687 0.137 Uiso 1 1 calc R . . . .
C18 C 0.3087(5) 0.1797(13) 0.5195(7) 0.124(4) Uani 1 1 d . U . . .
H18 H 0.287389 0.173078 0.479917 0.149 Uiso 1 1 calc R . . . .
C16 C 0.3535(5) 0.0996(10) 0.6130(6) 0.110(4) Uani 1 1 d . U . . .
H16 H 0.362137 0.040259 0.635864 0.132 Uiso 1 1 calc R . . . .
C48 C 0.7097(5) 0.3243(12) 0.8414(6) 0.113(4) Uani 1 1 d . U . . .
H48 H 0.689781 0.264705 0.831907 0.136 Uiso 1 1 calc R . . . .
C24 C 0.3338(6) 0.5487(12) 0.5169(7) 0.126(5) Uani 1 1 d . U . . .
H24 H 0.346862 0.608748 0.538984 0.151 Uiso 1 1 calc R . . . .
C4 C 0.5736(5) 0.4548(13) 1.0091(6) 0.120(4) Uani 1 1 d . U . . .
H4 H 0.598253 0.411047 1.036597 0.145 Uiso 1 1 calc R . . . .
C2 C 0.5302(6) 0.6199(13) 0.9833(7) 0.121(4) Uani 1 1 d . U . . .
H2 H 0.525858 0.686958 0.992982 0.145 Uiso 1 1 calc R . . . .
C8 C 0.5626(5) 0.1399(11) 0.9372(6) 0.112(4) Uani 1 1 d . U . . .
H8 H 0.579425 0.081336 0.958880 0.134 Uiso 1 1 calc R . . . .
C20 C 0.3193(5) 0.3716(12) 0.5125(6) 0.107(4) Uani 1 1 d . U . . .
C3 C 0.5671(6) 0.5565(14) 1.0214(7) 0.130(5) Uani 1 1 d . U . . .
H3 H 0.589463 0.582256 1.058009 0.156 Uiso 1 1 calc R . . . .
C26 C 0.3623(6) 0.2385(12) 0.8506(7) 0.126(5) Uani 1 1 d . U . . .
H26 H 0.361490 0.173258 0.865000 0.152 Uiso 1 1 calc R . . . .
C13 C 0.4418(6) 0.0427(9) 0.7448(7) 0.132(5) Uani 1 1 d . U . . .
H13A H 0.473378 0.020833 0.777335 0.198 Uiso 1 1 calc GR . . . .
H13B H 0.438800 0.016100 0.710261 0.198 Uiso 1 1 calc GR . . . .
H13C H 0.414449 0.016499 0.748305 0.198 Uiso 1 1 calc GR . . . .
C37 C 0.5260(6) 0.8151(10) 0.8239(7) 0.134(5) Uani 1 1 d . U . . .
H37A H 0.491311 0.836472 0.801527 0.201 Uiso 1 1 calc GR . . . .
H37B H 0.544403 0.844170 0.807586 0.201 Uiso 1 1 calc GR . . . .
H37C H 0.540509 0.839308 0.862622 0.201 Uiso 1 1 calc GR . . . .
C27 C 0.3206(6) 0.3007(13) 0.8248(7) 0.131(5) Uani 1 1 d . U . . .
H27 H 0.290633 0.278348 0.821528 0.157 Uiso 1 1 calc R . . . .
C23 C 0.3104(6) 0.5578(13) 0.4588(7) 0.131(5) Uani 1 1 d . U . . .
H23 H 0.308445 0.621475 0.441428 0.157 Uiso 1 1 calc R . . . .
C47 C 0.7546(6) 0.3208(13) 0.8408(6) 0.126(5) Uani 1 1 d . U . . .
H47 H 0.764633 0.260012 0.830975 0.151 Uiso 1 1 calc R . . . .
C42 C 0.7227(6) 0.6894(13) 0.8924(7) 0.143(6) Uani 1 1 d . U . . .
H42 H 0.756422 0.696891 0.903467 0.171 Uiso 1 1 calc R . . . .
C22 C 0.2898(6) 0.4690(14) 0.4271(7) 0.132(5) Uani 1 1 d . U . . .
H22 H 0.271697 0.472777 0.387166 0.158 Uiso 1 1 calc R . . . .
C17 C 0.3203(6) 0.0949(13) 0.5547(7) 0.130(5) Uani 1 1 d . U . . .
H17 H 0.305060 0.031419 0.538438 0.156 Uiso 1 1 calc R . . . .
C40 C 0.6462(6) 0.7611(11) 0.8764(7) 0.128(5) Uani 1 1 d . U . . .
H40 H 0.627700 0.818497 0.876138 0.153 Uiso 1 1 calc R . . . .
C21 C 0.2955(5) 0.3760(14) 0.4531(7) 0.128(5) Uani 1 1 d . U . . .
H21 H 0.283586 0.315360 0.431415 0.154 Uiso 1 1 calc R . . . .
C45 C 0.7670(6) 0.4973(15) 0.8664(8) 0.144(6) Uani 1 1 d . U . . .
H45 H 0.785944 0.558050 0.874330 0.173 Uiso 1 1 calc R . . . .
C46 C 0.7832(6) 0.4093(15) 0.8552(8) 0.139(6) Uani 1 1 d . U . . .
H46 H 0.814083 0.408168 0.857243 0.167 Uiso 1 1 calc R . . . .
C41 C 0.6950(6) 0.7720(13) 0.8938(8) 0.144(6) Uani 1 1 d . U . . .
H41 H 0.710490 0.836555 0.907003 0.173 Uiso 1 1 calc R . . . .
B1 B 0.3094(8) 0.015(2) 0.7362(11) 0.137(7) Uani 1 1 d . . . . .
C49 C 0.4289(10) -0.147(3) 0.9061(11) 0.193(7) Uani 1 1 d . U . . .
N13 N 0.4076(8) -0.2259(18) 0.9021(9) 0.198(7) Uani 1 1 d . U . . .
C50 C 0.4504(9) -0.043(2) 0.9124(10) 0.210(8) Uani 1 1 d . U . . .
H50A H 0.425616 0.002015 0.883270 0.316 Uiso 1 1 calc GR . . . .
H50B H 0.479456 -0.047141 0.908489 0.316 Uiso 1 1 calc GR . . . .
H50C H 0.460371 -0.015762 0.949621 0.316 Uiso 1 1 calc GR . . . .
F6 F 0.9119(17) 0.605(4) 0.9829(17) 0.242(15) Uani 0.38(3) 1 d D U P A 1
F7 F 0.8446(14) 0.699(3) 0.9451(15) 0.226(15) Uani 0.38(3) 1 d D U P A 1
F8 F 0.8533(15) 0.582(3) 1.0071(17) 0.241(15) Uani 0.38(3) 1 d D U P A 1
F5 F 0.9031(16) 0.722(3) 1.0362(14) 0.239(15) Uani 0.38(3) 1 d D U P A 1
B2 B 0.8788(12) 0.650(3) 0.9941(12) 0.235(15) Uani 0.38(3) 1 d D U P A 1
B3 B 0.8864(8) 0.6268(15) 1.0006(10) 0.212(11) Uani 0.62(3) 1 d D U P A 2
F12 F 0.9350(8) 0.6461(17) 1.0245(13) 0.247(12) Uani 0.62(3) 1 d D U P A 2
F9 F 0.8602(8) 0.7127(17) 0.9786(11) 0.232(11) Uani 0.62(3) 1 d D U P A 2
F10 F 0.8741(9) 0.5498(16) 0.9638(8) 0.210(11) Uani 0.62(3) 1 d D U P A 2
F11 F 0.8840(11) 0.5941(16) 1.0451(10) 0.210(10) Uani 0.62(3) 1 d D U P A 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
Fe0A N3 1.999(10) . ?
Fe0A N7 1.977(9) . ?
Fe0A N9 1.978(9) . ?
Fe0A N2 1.873(9) . ?
Fe0A N1 1.992(10) . ?
Fe0A N8 1.891(9) . ?
Fe0B N11 2.088(10) 2_656 ?
Fe0B N5 2.125(10) . ?
Fe0B N10 2.121(10) 2_656 ?
Fe0B N4 2.108(10) . ?
Fe0B N6 2.357(12) . ?
Fe0B N12 2.300(11) 2_656 ?
N3 N4 1.331(12) . ?
N3 C11 1.355(14) . ?
N7 C29 1.370(14) . ?
N7 C25 1.338(16) . ?
N11 C39 1.347(16) . ?
N11 C43 1.346(16) . ?
N9 N10 1.354(12) . ?
N9 C35 1.362(14) . ?
N5 C15 1.361(16) . ?
N5 C19 1.361(15) . ?
N2 C10 1.346(15) . ?
N2 C6 1.366(15) . ?
N1 C1 1.332(15) . ?
N1 C5 1.343(15) . ?
N8 C34 1.336(15) . ?
N8 C30 1.360(15) . ?
N10 C38 1.367(14) . ?
N4 C14 1.338(14) . ?
N6 C24 1.332(17) . ?
N6 C20 1.350(16) . ?
C11 C12 1.391(16) . ?
C11 C10 1.456(16) . ?
N12 C44 1.337(16) . ?
N12 C48 1.346(16) . ?
F1 B1 1.33(2) . ?
C35 C34 1.457(17) . ?
C35 C36 1.376(16) . ?
F2 B1 1.31(2) . ?
F4 B1 1.39(2) . ?
C15 C14 1.462(17) . ?
C15 C16 1.436(16) . ?
C14 C12 1.372(16) . ?
C34 C33 1.378(17) . ?
C29 C30 1.435(17) . ?
C29 C28 1.405(18) . ?
C12 C13 1.487(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(18) . ?
C10 C9 1.414(16) . ?
C5 C6 1.444(18) . ?
C5 C4 1.412(18) . ?
F3 B1 1.33(2) . ?
C38 C39 1.427(18) . ?
C38 C36 1.393(17) . ?
C39 C40 1.414(18) . ?
C19 C18 1.388(18) . ?
C19 C20 1.436(19) . ?
C36 C37 1.512(17) . ?
C6 C7 1.387(17) . ?
C30 C31 1.367(17) . ?
C9 H9 0.9300 . ?
C9 C8 1.375(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.357(19) . ?
C33 H33 0.9300 . ?
C33 C32 1.386(19) . ?
C43 C44 1.500(19) . ?
C43 C42 1.387(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(18) . ?
C28 H28 0.9300 . ?
C28 C27 1.354(19) . ?
C44 C45 1.39(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.347(19) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.37(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(18) . ?
C48 H48 0.9300 . ?
C48 C47 1.398(18) . ?
C24 H24 0.9300 . ?
C24 C23 1.36(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.39(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.35(2) . ?
C8 H8 0.9300 . ?
C20 C21 1.386(18) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.362(19) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.37(2) . ?
C47 H47 0.9300 . ?
C47 C46 1.37(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.38(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.35(2) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.336(19) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.33(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.18(3) . ?
C49 C50 1.46(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.35(3) . ?
F7 B2 1.35(3) . ?
F8 B2 1.34(3) . ?
F5 B2 1.35(3) . ?
B3 F12 1.318(18) . ?
B3 F9 1.313(17) . ?
B3 F10 1.315(17) . ?
B3 F11 1.318(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Fe0A N3 86.4(4) . . ?
N7 Fe0A N9 159.4(4) . . ?
N7 Fe0A N1 96.1(4) . . ?
N9 Fe0A N3 99.3(4) . . ?
N9 Fe0A N1 85.0(4) . . ?
N2 Fe0A N3 80.1(4) . . ?
N2 Fe0A N7 93.8(4) . . ?
N2 Fe0A N9 106.6(4) . . ?
N2 Fe0A N1 80.8(4) . . ?
N2 Fe0A N8 172.2(4) . . ?
N1 Fe0A N3 160.9(4) . . ?
N8 Fe0A N3 104.1(4) . . ?
N8 Fe0A N7 80.1(4) . . ?
N8 Fe0A N9 79.4(4) . . ?
N8 Fe0A N1 95.0(4) . . ?
N11 Fe0B N5 143.7(4) 2_656 . ?
N11 Fe0B N10 76.2(4) 2_656 2_656 ?
N11 Fe0B N4 129.5(4) 2_656 . ?
N11 Fe0B N6 83.2(4) 2_656 . ?
N11 Fe0B N12 72.4(4) 2_656 2_656 ?
N5 Fe0B N6 71.1(4) . . ?
N5 Fe0B N12 85.0(4) . 2_656 ?
N10 Fe0B N5 128.2(4) 2_656 . ?
N10 Fe0B N6 91.5(4) 2_656 . ?
N10 Fe0B N12 146.5(4) 2_656 2_656 ?
N4 Fe0B N5 76.8(4) . . ?
N4 Fe0B N10 101.5(4) . 2_656 ?
N4 Fe0B N6 146.7(4) . . ?
N4 Fe0B N12 90.0(4) . 2_656 ?
N12 Fe0B N6 95.9(4) 2_656 . ?
N4 N3 Fe0A 136.9(7) . . ?
N4 N3 C11 108.4(9) . . ?
C11 N3 Fe0A 112.0(8) . . ?
C29 N7 Fe0A 114.8(8) . . ?
C25 N7 Fe0A 127.6(9) . . ?
C25 N7 C29 117.4(11) . . ?
C39 N11 Fe0B 117.4(9) . 2_656 ?
C43 N11 Fe0B 120.6(9) . 2_656 ?
C43 N11 C39 119.2(12) . . ?
N10 N9 Fe0A 134.2(7) . . ?
N10 N9 C35 107.4(9) . . ?
C35 N9 Fe0A 112.8(8) . . ?
C15 N5 Fe0B 115.4(8) . . ?
C15 N5 C19 121.9(12) . . ?
C19 N5 Fe0B 122.0(10) . . ?
C10 N2 Fe0A 120.5(9) . . ?
C10 N2 C6 119.4(11) . . ?
C6 N2 Fe0A 119.3(8) . . ?
C1 N1 Fe0A 128.2(9) . . ?
C1 N1 C5 118.1(12) . . ?
C5 N1 Fe0A 113.2(9) . . ?
C34 N8 Fe0A 120.8(8) . . ?
C34 N8 C30 118.8(10) . . ?
C30 N8 Fe0A 119.5(8) . . ?
N9 N10 Fe0B 138.5(7) . 2_656 ?
N9 N10 C38 106.9(9) . . ?
C38 N10 Fe0B 113.8(9) . 2_656 ?
N3 N4 Fe0B 137.3(7) . . ?
N3 N4 C14 106.1(10) . . ?
C14 N4 Fe0B 115.8(8) . . ?
C24 N6 Fe0B 127.5(10) . . ?
C24 N6 C20 118.5(13) . . ?
C20 N6 Fe0B 114.0(10) . . ?
N3 C11 C12 110.6(11) . . ?
N3 C11 C10 115.3(11) . . ?
C12 C11 C10 133.9(12) . . ?
C44 N12 Fe0B 115.0(10) . 2_656 ?
C44 N12 C48 119.3(13) . . ?
C48 N12 Fe0B 125.6(9) . 2_656 ?
N9 C35 C34 114.2(10) . . ?
N9 C35 C36 111.8(11) . . ?
C36 C35 C34 133.8(12) . . ?
N5 C15 C14 113.9(11) . . ?
N5 C15 C16 119.2(13) . . ?
C16 C15 C14 126.9(13) . . ?
N4 C14 C15 116.7(12) . . ?
N4 C14 C12 113.6(11) . . ?
C12 C14 C15 129.7(12) . . ?
N8 C34 C35 109.5(10) . . ?
N8 C34 C33 121.9(13) . . ?
C33 C34 C35 128.5(13) . . ?
N7 C29 C30 113.7(11) . . ?
N7 C29 C28 119.9(13) . . ?
C28 C29 C30 126.4(13) . . ?
C11 C12 C13 128.8(13) . . ?
C14 C12 C11 101.0(10) . . ?
C14 C12 C13 130.1(13) . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C2 124.5(14) . . ?
C2 C1 H1 117.7 . . ?
N2 C10 C11 109.7(10) . . ?
N2 C10 C9 121.2(13) . . ?
C9 C10 C11 129.0(13) . . ?
N1 C5 C6 115.4(12) . . ?
N1 C5 C4 122.0(14) . . ?
C4 C5 C6 122.6(14) . . ?
N10 C38 C39 117.3(13) . . ?
N10 C38 C36 111.3(11) . . ?
C36 C38 C39 131.4(13) . . ?
N11 C39 C38 112.8(12) . . ?
N11 C39 C40 119.2(15) . . ?
C40 C39 C38 128.0(15) . . ?
N5 C19 C18 119.9(14) . . ?
N5 C19 C20 115.3(13) . . ?
C18 C19 C20 124.8(14) . . ?
C35 C36 C38 102.4(11) . . ?
C35 C36 C37 129.6(13) . . ?
C38 C36 C37 127.9(12) . . ?
N2 C6 C5 110.6(11) . . ?
N2 C6 C7 120.9(14) . . ?
C7 C6 C5 128.4(14) . . ?
N8 C30 C29 111.7(10) . . ?
N8 C30 C31 121.8(13) . . ?
C31 C30 C29 126.4(13) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.9(14) . . ?
C8 C9 H9 121.1 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(14) . . ?
C8 C7 H7 120.3 . . ?
C34 C33 H33 121.3 . . ?
C34 C33 C32 117.4(14) . . ?
C32 C33 H33 121.3 . . ?
N11 C43 C44 113.7(11) . . ?
N11 C43 C42 123.1(14) . . ?
C42 C43 C44 123.1(14) . . ?
N7 C25 H25 117.9 . . ?
N7 C25 C26 124.1(13) . . ?
C26 C25 H25 117.9 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.9(15) . . ?
C27 C28 H28 119.6 . . ?
N12 C44 C43 114.0(13) . . ?
N12 C44 C45 120.3(16) . . ?
C45 C44 C43 125.5(14) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 C33 121.6(14) . . ?
C31 C32 H32 119.2 . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.3(14) . . ?
C32 C31 H31 120.9 . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 118.7(15) . . ?
C17 C18 H18 120.6 . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 117.1(14) . . ?
C17 C16 H16 121.5 . . ?
N12 C48 H48 119.3 . . ?
N12 C48 C47 121.4(14) . . ?
C47 C48 H48 119.3 . . ?
N6 C24 H24 118.0 . . ?
N6 C24 C23 123.9(16) . . ?
C23 C24 H24 118.0 . . ?
C5 C4 H4 122.2 . . ?
C3 C4 C5 115.5(15) . . ?
C3 C4 H4 122.2 . . ?
C1 C2 H2 121.9 . . ?
C3 C2 C1 116.2(16) . . ?
C3 C2 H2 121.9 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(13) . . ?
C7 C8 H8 119.4 . . ?
N6 C20 C19 116.2(13) . . ?
N6 C20 C21 120.1(15) . . ?
C21 C20 C19 123.4(14) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 C4 123.5(16) . . ?
C2 C3 H3 118.3 . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.8(15) . . ?
C27 C26 H26 121.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 119.8(15) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C24 C23 H23 121.5 . . ?
C24 C23 C22 117.1(16) . . ?
C22 C23 H23 121.5 . . ?
C48 C47 H47 121.0 . . ?
C46 C47 C48 118.1(16) . . ?
C46 C47 H47 121.0 . . ?
C43 C42 H42 121.5 . . ?
C41 C42 C43 117.0(15) . . ?
C41 C42 H42 121.5 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.6(15) . . ?
C21 C22 H22 119.7 . . ?
C18 C17 C16 122.9(14) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(16) . . ?
C41 C40 H40 119.8 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(16) . . ?
C22 C21 H21 120.2 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(17) . . ?
C46 C45 H45 119.7 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.3(16) . . ?
C45 C46 H46 119.8 . . ?
C42 C41 H41 119.5 . . ?
C40 C41 C42 121.0(15) . . ?
C40 C41 H41 119.5 . . ?
F1 B1 F4 110(2) . . ?
F2 B1 F1 111.1(16) . . ?
F2 B1 F4 103.8(19) . . ?
F2 B1 F3 115(2) . . ?
F3 B1 F1 111(2) . . ?
F3 B1 F4 105.3(15) . . ?
N13 C49 C50 172(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 106(2) . . ?
F6 B2 F5 109(2) . . ?
F8 B2 F6 114(2) . . ?
F8 B2 F7 107(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 110(2) . . ?
F12 B3 F11 101.6(18) . . ?
F9 B3 F12 110.0(18) . . ?
F9 B3 F10 115(2) . . ?
F9 B3 F11 111.8(19) . . ?
F10 B3 F12 108.7(18) . . ?
F10 B3 F11 109.3(18) . . ?

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
Fe0A N3 N4 Fe0B 35.2(17) . . . . ?
Fe0A N3 N4 C14 -156.3(9) . . . . ?
Fe0A N3 C11 C12 160.2(8) . . . . ?
Fe0A N3 C11 C10 -14.7(12) . . . . ?
Fe0A N7 C29 C30 -5.8(13) . . . . ?
Fe0A N7 C29 C28 175.2(10) . . . . ?
Fe0A N7 C25 C26 -175.5(11) . . . . ?
Fe0A N9 N10 Fe0B 40.4(16) . . . 2_656 ?
Fe0A N9 N10 C38 -150.6(9) . . . . ?
Fe0A N9 C35 C34 -19.5(12) . . . . ?
Fe0A N9 C35 C36 156.1(8) . . . . ?
Fe0A N2 C10 C11 5.9(13) . . . . ?
Fe0A N2 C10 C9 -171.1(9) . . . . ?
Fe0A N2 C6 C5 -4.4(13) . . . . ?
Fe0A N2 C6 C7 173.0(9) . . . . ?
Fe0A N1 C1 C2 -169.6(10) . . . . ?
Fe0A N1 C5 C6 -8.9(13) . . . . ?
Fe0A N1 C5 C4 172.1(10) . . . . ?
Fe0A N8 C34 C35 3.1(13) . . . . ?
Fe0A N8 C34 C33 -173.9(9) . . . . ?
Fe0A N8 C30 C29 -1.7(13) . . . . ?
Fe0A N8 C30 C31 174.4(10) . . . . ?
Fe0B N11 C39 C38 -18.2(15) 2_656 . . . ?
Fe0B N11 C39 C40 161.3(10) 2_656 . . . ?
Fe0B N11 C43 C44 23.8(15) 2_656 . . . ?
Fe0B N11 C43 C42 -159.6(12) 2_656 . . . ?
Fe0B N5 C15 C14 -12.9(13) . . . . ?
Fe0B N5 C15 C16 166.1(9) . . . . ?
Fe0B N5 C19 C18 -165.4(10) . . . . ?
Fe0B N5 C19 C20 12.4(15) . . . . ?
Fe0B N10 C38 C39 -6.6(14) 2_656 . . . ?
Fe0B N10 C38 C36 173.4(8) 2_656 . . . ?
Fe0B N4 C14 C15 -7.0(13) . . . . ?
Fe0B N4 C14 C12 171.3(8) . . . . ?
Fe0B N6 C24 C23 179.8(11) . . . . ?
Fe0B N6 C20 C19 -5.4(14) . . . . ?
Fe0B N6 C20 C21 -179.1(10) . . . . ?
Fe0B N12 C44 C43 -3.5(14) 2_656 . . . ?
Fe0B N12 C44 C45 -179.3(11) 2_656 . . . ?
Fe0B N12 C48 C47 178.5(9) 2_656 . . . ?
N3 Fe0A N2 C10 -11.0(8) . . . . ?
N3 Fe0A N2 C6 178.7(9) . . . . ?
N3 Fe0A N8 C34 -107.7(9) . . . . ?
N3 Fe0A N8 C30 82.6(9) . . . . ?
N3 N4 C14 C15 -178.3(10) . . . . ?
N3 N4 C14 C12 -0.1(13) . . . . ?
N3 C11 C12 C14 4.2(13) . . . . ?
N3 C11 C12 C13 -173.4(12) . . . . ?
N3 C11 C10 N2 6.5(14) . . . . ?
N3 C11 C10 C9 -176.8(11) . . . . ?
N7 Fe0A N2 C10 74.7(9) . . . . ?
N7 Fe0A N2 C6 -95.7(8) . . . . ?
N7 Fe0A N8 C34 168.5(9) . . . . ?
N7 Fe0A N8 C30 -1.1(8) . . . . ?
N7 C29 C30 N8 4.9(15) . . . . ?
N7 C29 C30 C31 -171.1(12) . . . . ?
N7 C29 C28 C27 2(2) . . . . ?
N7 C25 C26 C27 0(2) . . . . ?
N11 C39 C40 C41 -2(2) . . . . ?
N11 C43 C44 N12 -11.7(17) . . . . ?
N11 C43 C44 C45 163.9(13) . . . . ?
N11 C43 C42 C41 0(2) . . . . ?
N9 Fe0A N2 C10 -107.8(9) . . . . ?
N9 Fe0A N2 C6 81.8(9) . . . . ?
N9 Fe0A N8 C34 -10.7(9) . . . . ?
N9 Fe0A N8 C30 179.7(9) . . . . ?
N9 N10 C38 C39 -178.6(10) . . . . ?
N9 N10 C38 C36 1.4(13) . . . . ?
N9 C35 C34 N8 11.1(14) . . . . ?
N9 C35 C34 C33 -172.2(12) . . . . ?
N9 C35 C36 C38 2.2(13) . . . . ?
N9 C35 C36 C37 -174.0(13) . . . . ?
N5 C15 C14 N4 13.2(15) . . . . ?
N5 C15 C14 C12 -164.7(12) . . . . ?
N5 C15 C16 C17 0.6(19) . . . . ?
N5 C19 C18 C17 -1(2) . . . . ?
N5 C19 C20 N6 -3.5(16) . . . . ?
N5 C19 C20 C21 169.9(12) . . . . ?
N2 C10 C9 C8 0.6(18) . . . . ?
N2 C6 C7 C8 -4.1(19) . . . . ?
N1 Fe0A N2 C10 170.3(9) . . . . ?
N1 Fe0A N2 C6 -0.1(8) . . . . ?
N1 Fe0A N8 C34 73.2(9) . . . . ?
N1 Fe0A N8 C30 -96.4(9) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
N1 C5 C6 N2 8.6(15) . . . . ?
N1 C5 C6 C7 -168.5(12) . . . . ?
N1 C5 C4 C3 -2(2) . . . . ?
N8 C34 C33 C32 2.0(19) . . . . ?
N8 C30 C31 C32 -3(2) . . . . ?
N10 N9 C35 C34 -177.0(9) . . . . ?
N10 N9 C35 C36 -1.4(13) . . . . ?
N10 C38 C39 N11 16.1(17) . . . . ?
N10 C38 C39 C40 -163.3(13) . . . . ?
N10 C38 C36 C35 -2.2(13) . . . . ?
N10 C38 C36 C37 174.1(12) . . . . ?
N4 N3 C11 C12 -4.6(13) . . . . ?
N4 N3 C11 C10 -179.4(9) . . . . ?
N4 C14 C12 C11 -2.5(13) . . . . ?
N4 C14 C12 C13 175.0(12) . . . . ?
N6 C24 C23 C22 2(3) . . . . ?
N6 C20 C21 C22 -4(2) . . . . ?
C11 N3 N4 Fe0B -165.7(8) . . . . ?
C11 N3 N4 C14 2.8(12) . . . . ?
C11 C10 C9 C8 -175.7(12) . . . . ?
N12 C44 C45 C46 0(2) . . . . ?
N12 C48 C47 C46 0(2) . . . . ?
C35 N9 N10 Fe0B -168.9(8) . . . 2_656 ?
C35 N9 N10 C38 0.0(12) . . . . ?
C35 C34 C33 C32 -174.3(12) . . . . ?
C15 N5 C19 C18 4.7(18) . . . . ?
C15 N5 C19 C20 -177.5(11) . . . . ?
C15 C14 C12 C11 175.4(12) . . . . ?
C15 C14 C12 C13 -7(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C14 C15 C16 C17 179.5(12) . . . . ?
C34 N8 C30 C29 -171.6(10) . . . . ?
C34 N8 C30 C31 4.6(17) . . . . ?
C34 C35 C36 C38 176.6(13) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C34 C33 C32 C31 0(2) . . . . ?
C29 N7 C25 C26 0.4(19) . . . . ?
C29 C30 C31 C32 172.8(13) . . . . ?
C29 C28 C27 C26 -1(2) . . . . ?
C12 C11 C10 N2 -166.8(12) . . . . ?
C12 C11 C10 C9 10(2) . . . . ?
C1 N1 C5 C6 178.7(11) . . . . ?
C1 N1 C5 C4 -0.3(18) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C10 N2 C6 C5 -174.9(10) . . . . ?
C10 N2 C6 C7 2.5(17) . . . . ?
C10 C11 C12 C14 177.7(13) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C10 C9 C8 C7 -2(2) . . . . ?
C5 N1 C1 C2 1.6(19) . . . . ?
C5 C6 C7 C8 172.8(13) . . . . ?
C5 C4 C3 C2 3(2) . . . . ?
C38 C39 C40 C41 177.4(15) . . . . ?
C39 N11 C43 C44 -175.6(11) . . . . ?
C39 N11 C43 C42 1(2) . . . . ?
C39 C38 C36 C35 177.9(13) . . . . ?
C39 C38 C36 C37 -6(2) . . . . ?
C39 C40 C41 C42 3(3) . . . . ?
C19 N5 C15 C14 176.4(10) . . . . ?
C19 N5 C15 C16 -4.6(17) . . . . ?
C19 C18 C17 C16 -3(2) . . . . ?
C19 C20 C21 C22 -176.8(13) . . . . ?
C36 C35 C34 N8 -163.2(12) . . . . ?
C36 C35 C34 C33 13(2) . . . . ?
C36 C38 C39 N11 -163.9(13) . . . . ?
C36 C38 C39 C40 17(2) . . . . ?
C6 N2 C10 C11 176.2(10) . . . . ?
C6 N2 C10 C9 -0.8(16) . . . . ?
C6 C5 C4 C3 179.1(13) . . . . ?
C6 C7 C8 C9 4(2) . . . . ?
C30 N8 C34 C35 172.8(10) . . . . ?
C30 N8 C34 C33 -4.2(18) . . . . ?
C30 C29 C28 C27 -177.2(14) . . . . ?
C33 C32 C31 C30 0(2) . . . . ?
C43 N11 C39 C38 -179.4(11) . . . . ?
C43 N11 C39 C40 0(2) . . . . ?
C43 C44 C45 C46 -175.0(15) . . . . ?
C43 C42 C41 C40 -2(3) . . . . ?
C25 N7 C29 C30 177.8(11) . . . . ?
C25 N7 C29 C28 -1.1(17) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C28 C29 C30 N8 -176.3(12) . . . . ?
C28 C29 C30 C31 8(2) . . . . ?
C44 N12 C48 C47 3.0(19) . . . . ?
C44 C43 C42 C41 176.1(15) . . . . ?
C44 C45 C46 C47 3(3) . . . . ?
C18 C19 C20 N6 174.2(12) . . . . ?
C18 C19 C20 C21 -12(2) . . . . ?
C16 C15 C14 N4 -165.7(12) . . . . ?
C16 C15 C14 C12 16(2) . . . . ?
C48 N12 C44 C43 172.5(11) . . . . ?
C48 N12 C44 C45 -3(2) . . . . ?
C48 C47 C46 C45 -3(3) . . . . ?
C24 N6 C20 C19 175.7(13) . . . . ?
C24 N6 C20 C21 2(2) . . . . ?
C24 C23 C22 C21 -4(2) . . . . ?
C4 C5 C6 N2 -172.4(11) . . . . ?
C4 C5 C6 C7 10(2) . . . . ?
C20 N6 C24 C23 -1(2) . . . . ?
C20 C19 C18 C17 -178.3(14) . . . . ?
C23 C22 C21 C20 5(2) . . . . ?
C42 C43 C44 N12 171.6(14) . . . . ?
C42 C43 C44 C45 -13(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_900ps
_database_code_depnum_ccdc_archive 'CCDC 2195579'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_900ps           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_900ps           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.902 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_900ps           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.81 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_900ps           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02851 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_900ps           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.521        536 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form


_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4939
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.493
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3762
_reflns_number_total             4939
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.1373
_refine_ls_restrained_S_all      1.276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1321P)²+65.1658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3011
_refine_ls_wR_factor_ref         0.3303
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46903(7) 0.42561(15) 0.83361(9) 0.0795(7) Uani 1 1 d . . . . .
Fe0B Fe 0.37871(8) 0.43202(17) 0.64389(10) 0.0908(8) Uani 1 1 d . . . . .
N3 N 0.4503(4) 0.3283(8) 0.7688(5) 0.080(3) Uani 1 1 d . U . . .
N7 N 0.4100(4) 0.3694(9) 0.8346(5) 0.081(3) Uani 1 1 d . U . . .
N11 N 0.6498(4) 0.5812(10) 0.8581(5) 0.089(3) Uani 1 1 d . U . . .
N9 N 0.5114(4) 0.5261(8) 0.8210(4) 0.074(3) Uani 1 1 d . U . . .
N5 N 0.3594(4) 0.2843(10) 0.6014(6) 0.090(3) Uani 1 1 d . U . . .
N2 N 0.5107(4) 0.3129(9) 0.8736(5) 0.081(3) Uani 1 1 d . U . . .
N1 N 0.5035(4) 0.4848(10) 0.9131(5) 0.084(3) Uani 1 1 d . U . . .
N8 N 0.4231(4) 0.5381(9) 0.7997(5) 0.079(3) Uani 1 1 d . U . . .
N10 N 0.5611(4) 0.5326(8) 0.8400(4) 0.076(3) Uani 1 1 d . U . . .
N4 N 0.4159(4) 0.3249(8) 0.7133(5) 0.076(3) Uani 1 1 d . U . . .
N6 N 0.3390(5) 0.4590(11) 0.5439(6) 0.102(4) Uani 1 1 d . U . . .
C11 C 0.4661(5) 0.2296(11) 0.7866(7) 0.080(4) Uani 1 1 d . U . . .
N12 N 0.6948(4) 0.4119(11) 0.8550(5) 0.095(4) Uani 1 1 d . U . . .
F1 F 0.3509(6) -0.0003(13) 0.7871(6) 0.202(6) Uani 1 1 d . . . . .
C35 C 0.4909(6) 0.6248(11) 0.8096(5) 0.078(4) Uani 1 1 d . U . . .
F2 F 0.3181(6) 0.0782(13) 0.7049(7) 0.207(7) Uani 1 1 d . . . . .
F4 F 0.2730(5) 0.0682(11) 0.7426(7) 0.187(6) Uani 1 1 d . . . . .
C15 C 0.3738(5) 0.2011(13) 0.6365(7) 0.090(4) Uani 1 1 d . U . . .
C14 C 0.4097(5) 0.2235(11) 0.6977(7) 0.085(4) Uani 1 1 d . U . . .
C34 C 0.4387(6) 0.6318(12) 0.7915(6) 0.088(4) Uani 1 1 d . U . . .
C29 C 0.3678(5) 0.4298(14) 0.8100(6) 0.094(4) Uani 1 1 d . U . . .
C12 C 0.4394(6) 0.1580(11) 0.7423(8) 0.094(4) Uani 1 1 d . U . . .
C1 C 0.4989(7) 0.5804(13) 0.9288(7) 0.102(5) Uani 1 1 d . U . . .
H1 H 0.473380 0.623118 0.901648 0.123 Uiso 1 1 calc R . . . .
C10 C 0.5047(5) 0.2197(12) 0.8471(7) 0.085(4) Uani 1 1 d . U . . .
C5 C 0.5405(6) 0.4222(15) 0.9518(7) 0.101(5) Uani 1 1 d . U . . .
F3 F 0.2875(6) -0.0745(11) 0.7109(7) 0.199(6) Uani 1 1 d . . . . .
C38 C 0.5709(6) 0.6369(12) 0.8406(6) 0.088(4) Uani 1 1 d . U . . .
C39 C 0.6218(8) 0.6620(13) 0.8579(8) 0.112(5) Uani 1 1 d . U . . .
C19 C 0.3285(6) 0.2755(15) 0.5438(8) 0.098(4) Uani 1 1 d . U . . .
C36 C 0.5295(7) 0.6981(12) 0.8242(6) 0.094(4) Uani 1 1 d . U . . .
C6 C 0.5431(6) 0.3186(13) 0.9324(7) 0.088(4) Uani 1 1 d . U . . .
C30 C 0.3762(6) 0.5307(12) 0.7912(6) 0.088(4) Uani 1 1 d . U . . .
C9 C 0.5308(6) 0.1307(13) 0.8786(8) 0.101(5) Uani 1 1 d . U . . .
H9 H 0.526618 0.066859 0.860469 0.121 Uiso 1 1 calc R . . . .
C7 C 0.5700(6) 0.2333(15) 0.9641(8) 0.111(5) Uani 1 1 d . U . . .
H7 H 0.592814 0.239576 1.003340 0.134 Uiso 1 1 calc R . . . .
C33 C 0.4079(7) 0.7167(13) 0.7722(7) 0.105(5) Uani 1 1 d . U . . .
H33 H 0.418820 0.779926 0.765688 0.126 Uiso 1 1 calc R . . . .
C43 C 0.6997(6) 0.5929(12) 0.8744(7) 0.100(5) Uani 1 1 d . U . . .
C25 C 0.4063(6) 0.2759(14) 0.8548(7) 0.104(5) Uani 1 1 d . U . . .
H25 H 0.434871 0.233662 0.872353 0.125 Uiso 1 1 calc R . . . .
C28 C 0.3230(7) 0.3946(16) 0.8031(8) 0.117(6) Uani 1 1 d . U . . .
H28 H 0.294187 0.435980 0.784154 0.140 Uiso 1 1 calc R . . . .
C44 C 0.7218(6) 0.4993(14) 0.8664(7) 0.102(5) Uani 1 1 d . U . . .
C32 C 0.3593(7) 0.7047(14) 0.7625(7) 0.110(5) Uani 1 1 d . U . . .
H32 H 0.337592 0.761736 0.749911 0.132 Uiso 1 1 calc R . . . .
C31 C 0.3425(6) 0.6108(14) 0.7711(7) 0.106(5) Uani 1 1 d . U . . .
H31 H 0.309711 0.602614 0.763540 0.128 Uiso 1 1 calc R . . . .
C18 C 0.3088(7) 0.1789(16) 0.5197(8) 0.113(5) Uani 1 1 d . U . . .
H18 H 0.288217 0.171602 0.480065 0.136 Uiso 1 1 calc R . . . .
C16 C 0.3536(6) 0.1008(13) 0.6128(8) 0.103(5) Uani 1 1 d . U . . .
H16 H 0.362855 0.041680 0.635918 0.124 Uiso 1 1 calc R . . . .
C48 C 0.7093(6) 0.3237(14) 0.8419(7) 0.106(5) Uani 1 1 d . U . . .
H48 H 0.689748 0.263896 0.833899 0.128 Uiso 1 1 calc R . . . .
C24 C 0.3342(8) 0.5494(15) 0.5168(8) 0.119(6) Uani 1 1 d . U . . .
H24 H 0.347903 0.609518 0.538595 0.143 Uiso 1 1 calc R . . . .
C4 C 0.5729(7) 0.4551(16) 1.0084(7) 0.113(5) Uani 1 1 d . U . . .
H4 H 0.597172 0.410948 1.036054 0.136 Uiso 1 1 calc R . . . .
C2 C 0.5301(7) 0.6192(16) 0.9833(9) 0.115(5) Uani 1 1 d . U . . .
H2 H 0.525873 0.685998 0.993529 0.138 Uiso 1 1 calc R . . . .
C8 C 0.5632(6) 0.1407(14) 0.9378(8) 0.105(5) Uani 1 1 d . U . . .
H8 H 0.580409 0.082402 0.959522 0.126 Uiso 1 1 calc R . . . .
C20 C 0.3194(6) 0.3712(15) 0.5126(8) 0.098(5) Uani 1 1 d . U . . .
C3 C 0.5670(7) 0.5555(18) 1.0211(9) 0.126(6) Uani 1 1 d . U . . .
H3 H 0.589675 0.580904 1.057638 0.151 Uiso 1 1 calc R . . . .
C26 C 0.3631(7) 0.2391(15) 0.8511(8) 0.116(6) Uani 1 1 d . U . . .
H26 H 0.362789 0.174872 0.866794 0.139 Uiso 1 1 calc R . . . .
C13 C 0.4417(7) 0.0415(11) 0.7447(9) 0.123(6) Uani 1 1 d . U . . .
H13A H 0.474569 0.019795 0.775074 0.184 Uiso 1 1 calc GR . . . .
H13B H 0.435588 0.014657 0.708800 0.184 Uiso 1 1 calc GR . . . .
H13C H 0.416475 0.015296 0.751944 0.184 Uiso 1 1 calc GR . . . .
C37 C 0.5259(7) 0.8156(12) 0.8236(8) 0.123(6) Uani 1 1 d . U . . .
H37A H 0.491343 0.836326 0.798739 0.185 Uiso 1 1 calc GR . . . .
H37B H 0.546254 0.844754 0.809901 0.185 Uiso 1 1 calc GR . . . .
H37C H 0.537836 0.840300 0.861814 0.185 Uiso 1 1 calc GR . . . .
C27 C 0.3206(7) 0.2990(17) 0.8240(8) 0.120(6) Uani 1 1 d . U . . .
H27 H 0.290466 0.275299 0.819679 0.144 Uiso 1 1 calc R . . . .
C23 C 0.3101(7) 0.5562(16) 0.4587(8) 0.118(6) Uani 1 1 d . U . . .
H23 H 0.307672 0.619579 0.440866 0.142 Uiso 1 1 calc R . . . .
C47 C 0.7540(7) 0.3201(16) 0.8401(7) 0.115(5) Uani 1 1 d . U . . .
H47 H 0.763681 0.259744 0.829405 0.138 Uiso 1 1 calc R . . . .
C42 C 0.7228(7) 0.6886(16) 0.8921(9) 0.128(6) Uani 1 1 d . U . . .
H42 H 0.756470 0.697039 0.903010 0.154 Uiso 1 1 calc R . . . .
C22 C 0.2895(7) 0.4685(17) 0.4274(8) 0.120(6) Uani 1 1 d . U . . .
H22 H 0.271003 0.472357 0.387541 0.145 Uiso 1 1 calc R . . . .
C17 C 0.3201(7) 0.0950(16) 0.5547(9) 0.126(6) Uani 1 1 d . U . . .
H17 H 0.304528 0.031550 0.538742 0.151 Uiso 1 1 calc R . . . .
C40 C 0.6458(7) 0.7613(14) 0.8758(8) 0.122(6) Uani 1 1 d . U . . .
H40 H 0.627320 0.818986 0.875290 0.146 Uiso 1 1 calc R . . . .
C21 C 0.2957(6) 0.3747(16) 0.4538(8) 0.112(5) Uani 1 1 d . U . . .
H21 H 0.284097 0.313819 0.432232 0.134 Uiso 1 1 calc R . . . .
C45 C 0.7659(7) 0.4988(17) 0.8657(9) 0.132(7) Uani 1 1 d . U . . .
H45 H 0.784099 0.560359 0.872679 0.158 Uiso 1 1 calc R . . . .
C46 C 0.7830(7) 0.4109(18) 0.8550(9) 0.126(6) Uani 1 1 d . U . . .
H46 H 0.814136 0.410334 0.857510 0.151 Uiso 1 1 calc R . . . .
C41 C 0.6953(8) 0.7719(16) 0.8935(10) 0.140(7) Uani 1 1 d . U . . .
H41 H 0.711030 0.836282 0.906830 0.168 Uiso 1 1 calc R . . . .
B1 B 0.3096(10) 0.014(3) 0.7349(15) 0.149(11) Uani 1 1 d . . . . .
C49 C 0.4280(12) -0.147(3) 0.9054(13) 0.187(9) Uani 1 1 d . U . . .
N13 N 0.4077(10) -0.225(2) 0.9026(11) 0.193(9) Uani 1 1 d . U . . .
C50 C 0.4495(11) -0.043(2) 0.9130(12) 0.200(10) Uani 1 1 d . U . . .
H50A H 0.426976 -0.000077 0.880948 0.301 Uiso 1 1 calc GR . . . .
H50B H 0.481450 -0.048047 0.915176 0.301 Uiso 1 1 calc GR . . . .
H50C H 0.454515 -0.013016 0.947770 0.301 Uiso 1 1 calc GR . . . .
F6 F 0.9177(19) 0.614(4) 0.984(2) 0.193(18) Uani 0.31(3) 1 d D U P A 1
F7 F 0.8430(17) 0.696(4) 0.9421(19) 0.182(17) Uani 0.31(3) 1 d D U P A 1
F8 F 0.8572(18) 0.570(4) 1.005(2) 0.199(18) Uani 0.31(3) 1 d D U P A 1
F5 F 0.9003(18) 0.724(4) 1.0363(18) 0.194(18) Uani 0.31(3) 1 d D U P A 1
B2 B 0.8800(13) 0.650(3) 0.9929(14) 0.191(17) Uani 0.31(3) 1 d D U P A 1
B3 B 0.8860(10) 0.6285(17) 1.0002(11) 0.221(12) Uani 0.69(3) 1 d D U P A 2
F12 F 0.9341(10) 0.648(2) 1.0258(14) 0.250(13) Uani 0.69(3) 1 d D U P A 2
F9 F 0.8599(9) 0.713(2) 0.9784(12) 0.225(12) Uani 0.69(3) 1 d D U P A 2
F10 F 0.8763(10) 0.5523(19) 0.9645(9) 0.221(13) Uani 0.69(3) 1 d D U P A 2
F11 F 0.8818(12) 0.5967(18) 1.0429(11) 0.210(11) Uani 0.69(3) 1 d D U P A 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
Fe0A N3 1.988(12) . ?
Fe0A N7 1.978(11) . ?
Fe0A N9 1.992(11) . ?
Fe0A N2 1.865(11) . ?
Fe0A N1 2.001(12) . ?
Fe0A N8 1.895(11) . ?
Fe0B N11 2.096(13) 2_656 ?
Fe0B N5 2.137(13) . ?
Fe0B N10 2.116(11) 2_656 ?
Fe0B N4 2.127(12) . ?
Fe0B N6 2.361(14) . ?
Fe0B N12 2.306(13) 2_656 ?
N3 N4 1.323(14) . ?
N3 C11 1.353(16) . ?
N7 C29 1.359(17) . ?
N7 C25 1.348(19) . ?
N11 C39 1.35(2) . ?
N11 C43 1.375(19) . ?
N9 N10 1.348(14) . ?
N9 C35 1.377(16) . ?
N5 C15 1.346(19) . ?
N5 C19 1.354(19) . ?
N2 C10 1.358(18) . ?
N2 C6 1.383(18) . ?
N1 C1 1.330(19) . ?
N1 C5 1.346(19) . ?
N8 C34 1.356(18) . ?
N8 C30 1.347(18) . ?
N10 C38 1.369(17) . ?
N4 C14 1.350(17) . ?
N6 C24 1.34(2) . ?
N6 C20 1.35(2) . ?
C11 C12 1.40(2) . ?
C11 C10 1.455(19) . ?
N12 C44 1.334(19) . ?
N12 C48 1.33(2) . ?
F1 B1 1.34(3) . ?
C35 C34 1.43(2) . ?
C35 C36 1.41(2) . ?
F2 B1 1.28(3) . ?
F4 B1 1.43(4) . ?
C15 C14 1.47(2) . ?
C15 C16 1.43(2) . ?
C14 C12 1.37(2) . ?
C34 C33 1.36(2) . ?
C29 C30 1.46(2) . ?
C29 C28 1.38(2) . ?
C12 C13 1.495(19) . ?
C1 H1 0.9300 . ?
C1 C2 1.38(2) . ?
C10 C9 1.40(2) . ?
C5 C6 1.45(2) . ?
C5 C4 1.40(2) . ?
F3 B1 1.31(3) . ?
C38 C39 1.43(2) . ?
C38 C36 1.36(2) . ?
C39 C40 1.43(2) . ?
C19 C18 1.39(2) . ?
C19 C20 1.43(2) . ?
C36 C37 1.51(2) . ?
C6 C7 1.37(2) . ?
C30 C31 1.36(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.39(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.35(2) . ?
C33 H33 0.9300 . ?
C33 C32 1.40(2) . ?
C43 C44 1.45(2) . ?
C43 C42 1.38(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.37(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.37(2) . ?
C44 C45 1.38(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.38(2) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.36(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.37(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.41(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.36(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.37(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.35(2) . ?
C8 H8 0.9300 . ?
C20 C21 1.37(2) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.36(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.35(2) . ?
C47 H47 0.9300 . ?
C47 C46 1.40(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.38(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.36(2) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.36(2) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.34(3) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.17(4) . ?
C49 C50 1.45(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.39(3) . ?
F7 B2 1.39(3) . ?
F8 B2 1.38(3) . ?
F5 B2 1.39(3) . ?
B3 F12 1.300(19) . ?
B3 F9 1.300(18) . ?
B3 F10 1.300(18) . ?
B3 F11 1.302(18) . ?

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
N3 Fe0A N9 99.6(5) . . ?
N3 Fe0A N1 161.0(5) . . ?
N7 Fe0A N3 86.5(5) . . ?
N7 Fe0A N9 159.1(5) . . ?
N7 Fe0A N1 95.7(5) . . ?
N9 Fe0A N1 85.0(5) . . ?
N2 Fe0A N3 80.0(5) . . ?
N2 Fe0A N7 94.2(5) . . ?
N2 Fe0A N9 106.5(5) . . ?
N2 Fe0A N1 81.0(5) . . ?
N2 Fe0A N8 172.1(5) . . ?
N8 Fe0A N3 104.3(5) . . ?
N8 Fe0A N7 79.6(5) . . ?
N8 Fe0A N9 79.6(5) . . ?
N8 Fe0A N1 94.7(5) . . ?
N11 Fe0B N5 143.1(5) 2_656 . ?
N11 Fe0B N10 76.3(5) 2_656 2_656 ?
N11 Fe0B N4 129.6(4) 2_656 . ?
N11 Fe0B N6 82.9(5) 2_656 . ?
N11 Fe0B N12 72.3(5) 2_656 2_656 ?
N5 Fe0B N6 70.9(5) . . ?
N5 Fe0B N12 84.7(5) . 2_656 ?
N10 Fe0B N5 128.4(4) 2_656 . ?
N10 Fe0B N4 101.4(4) 2_656 . ?
N10 Fe0B N6 91.3(4) 2_656 . ?
N10 Fe0B N12 146.5(5) 2_656 2_656 ?
N4 Fe0B N5 77.3(5) . . ?
N4 Fe0B N6 146.9(5) . . ?
N4 Fe0B N12 89.9(4) . 2_656 ?
N12 Fe0B N6 96.1(5) 2_656 . ?
N4 N3 Fe0A 136.5(9) . . ?
N4 N3 C11 107.8(11) . . ?
C11 N3 Fe0A 112.6(10) . . ?
C29 N7 Fe0A 116.3(11) . . ?
C25 N7 Fe0A 127.2(10) . . ?
C25 N7 C29 116.4(13) . . ?
C39 N11 Fe0B 116.0(11) . 2_656 ?
C39 N11 C43 122.0(15) . . ?
C43 N11 Fe0B 119.7(11) . 2_656 ?
N10 N9 Fe0A 134.2(9) . . ?
N10 N9 C35 109.3(11) . . ?
C35 N9 Fe0A 111.5(9) . . ?
C15 N5 Fe0B 114.9(10) . . ?
C15 N5 C19 122.2(15) . . ?
C19 N5 Fe0B 122.2(12) . . ?
C10 N2 Fe0A 120.7(10) . . ?
C10 N2 C6 118.6(13) . . ?
C6 N2 Fe0A 120.1(10) . . ?
C1 N1 Fe0A 127.8(11) . . ?
C1 N1 C5 119.1(15) . . ?
C5 N1 Fe0A 112.4(11) . . ?
C34 N8 Fe0A 120.9(10) . . ?
C30 N8 Fe0A 120.0(10) . . ?
C30 N8 C34 118.5(13) . . ?
N9 N10 Fe0B 138.5(9) . 2_656 ?
N9 N10 C38 105.5(11) . . ?
C38 N10 Fe0B 115.3(10) . 2_656 ?
N3 N4 Fe0B 137.5(9) . . ?
N3 N4 C14 106.8(12) . . ?
C14 N4 Fe0B 114.8(10) . . ?
C24 N6 Fe0B 127.2(12) . . ?
C24 N6 C20 119.2(16) . . ?
C20 N6 Fe0B 113.6(12) . . ?
N3 C11 C12 111.3(13) . . ?
N3 C11 C10 114.8(14) . . ?
C12 C11 C10 133.8(14) . . ?
C44 N12 Fe0B 114.0(13) . 2_656 ?
C48 N12 Fe0B 124.8(11) . 2_656 ?
C48 N12 C44 121.1(16) . . ?
N9 C35 C34 116.2(13) . . ?
N9 C35 C36 109.0(13) . . ?
C36 C35 C34 134.4(14) . . ?
N5 C15 C14 115.3(14) . . ?
N5 C15 C16 119.1(16) . . ?
C16 C15 C14 125.6(16) . . ?
N4 C14 C15 116.4(14) . . ?
N4 C14 C12 113.1(14) . . ?
C12 C14 C15 130.5(15) . . ?
N8 C34 C35 108.9(13) . . ?
N8 C34 C33 122.4(16) . . ?
C33 C34 C35 128.6(16) . . ?
N7 C29 C30 112.1(13) . . ?
N7 C29 C28 121.5(17) . . ?
C28 C29 C30 126.3(16) . . ?
C11 C12 C13 128.7(16) . . ?
C14 C12 C11 100.8(12) . . ?
C14 C12 C13 130.5(17) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(18) . . ?
C2 C1 H1 118.4 . . ?
N2 C10 C11 109.3(13) . . ?
N2 C10 C9 121.0(15) . . ?
C9 C10 C11 129.6(15) . . ?
N1 C5 C6 116.6(15) . . ?
N1 C5 C4 121.1(18) . . ?
C4 C5 C6 122.3(17) . . ?
N10 C38 C39 115.1(15) . . ?
C36 C38 N10 113.2(14) . . ?
C36 C38 C39 131.7(16) . . ?
N11 C39 C38 115.2(15) . . ?
N11 C39 C40 117.6(18) . . ?
C38 C39 C40 127.1(18) . . ?
N5 C19 C18 119.7(17) . . ?
N5 C19 C20 114.7(16) . . ?
C18 C19 C20 125.5(17) . . ?
C35 C36 C37 128.1(16) . . ?
C38 C36 C35 102.9(14) . . ?
C38 C36 C37 129.0(16) . . ?
N2 C6 C5 109.1(13) . . ?
C7 C6 N2 121.6(16) . . ?
C7 C6 C5 129.2(17) . . ?
N8 C30 C29 111.9(13) . . ?
N8 C30 C31 123.4(16) . . ?
C31 C30 C29 124.6(16) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.2(16) . . ?
C8 C9 H9 120.9 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(17) . . ?
C8 C7 H7 120.2 . . ?
C34 C33 H33 121.5 . . ?
C34 C33 C32 117.0(17) . . ?
C32 C33 H33 121.5 . . ?
N11 C43 C44 113.5(14) . . ?
N11 C43 C42 120.1(17) . . ?
C42 C43 C44 126.2(18) . . ?
N7 C25 H25 117.9 . . ?
N7 C25 C26 124.2(16) . . ?
C26 C25 H25 117.9 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.3(18) . . ?
C27 C28 H28 119.8 . . ?
N12 C44 C43 116.2(16) . . ?
N12 C44 C45 120.0(19) . . ?
C45 C44 C43 123.6(18) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 C33 122.0(17) . . ?
C31 C32 H32 119.0 . . ?
C30 C31 C32 116.6(17) . . ?
C30 C31 H31 121.7 . . ?
C32 C31 H31 121.7 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.1(18) . . ?
C17 C18 H18 120.5 . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.5(17) . . ?
C17 C16 H16 121.3 . . ?
N12 C48 H48 119.6 . . ?
N12 C48 C47 120.7(18) . . ?
C47 C48 H48 119.6 . . ?
N6 C24 H24 118.8 . . ?
N6 C24 C23 122.3(19) . . ?
C23 C24 H24 118.8 . . ?
C5 C4 H4 121.7 . . ?
C3 C4 C5 116.6(18) . . ?
C3 C4 H4 121.7 . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.5(19) . . ?
C3 C2 H2 121.8 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.1(16) . . ?
C7 C8 H8 119.5 . . ?
N6 C20 C19 117.0(16) . . ?
N6 C20 C21 120.1(18) . . ?
C21 C20 C19 122.7(18) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 C4 123.3(19) . . ?
C2 C3 H3 118.3 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.4(18) . . ?
C27 C26 H26 120.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 H27 120.5 . . ?
C26 C27 C28 119.0(18) . . ?
C26 C27 H27 120.5 . . ?
C24 C23 H23 120.8 . . ?
C22 C23 C24 118(2) . . ?
C22 C23 H23 120.8 . . ?
C48 C47 H47 121.4 . . ?
C46 C47 C48 117.2(19) . . ?
C46 C47 H47 121.4 . . ?
C43 C42 H42 120.5 . . ?
C43 C42 C41 119.0(18) . . ?
C41 C42 H42 120.5 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.6(18) . . ?
C21 C22 H22 119.7 . . ?
C18 C17 C16 122.2(18) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(19) . . ?
C41 C40 H40 119.9 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(19) . . ?
C22 C21 H21 120.4 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121(2) . . ?
C46 C45 H45 119.5 . . ?
C47 C46 H46 120.1 . . ?
C45 C46 C47 119.8(19) . . ?
C45 C46 H46 120.1 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.9(19) . . ?
C40 C41 H41 119.6 . . ?
F1 B1 F4 107(3) . . ?
F2 B1 F1 111(2) . . ?
F2 B1 F4 103(3) . . ?
F2 B1 F3 118(3) . . ?
F3 B1 F1 112(3) . . ?
F3 B1 F4 104.3(19) . . ?
N13 C49 C50 172(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 108(2) . . ?
F6 B2 F5 109(2) . . ?
F7 B2 F5 109(2) . . ?
F8 B2 F6 112(2) . . ?
F8 B2 F7 107(2) . . ?
F8 B2 F5 111(2) . . ?
F12 B3 F11 102(2) . . ?
F9 B3 F12 110.5(19) . . ?
F9 B3 F11 110(2) . . ?
F10 B3 F12 107.6(19) . . ?
F10 B3 F9 116(3) . . ?
F10 B3 F11 110.0(19) . . ?

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
Fe0A N3 N4 Fe0B 36(2) . . . . ?
Fe0A N3 N4 C14 -156.2(11) . . . . ?
Fe0A N3 C11 C12 160.4(10) . . . . ?
Fe0A N3 C11 C10 -16.8(15) . . . . ?
Fe0A N7 C29 C30 -4.5(16) . . . . ?
Fe0A N7 C29 C28 173.6(12) . . . . ?
Fe0A N7 C25 C26 -176.0(13) . . . . ?
Fe0A N9 N10 Fe0B 40.0(19) . . . 2_656 ?
Fe0A N9 N10 C38 -151.2(10) . . . . ?
Fe0A N9 C35 C34 -18.5(14) . . . . ?
Fe0A N9 C35 C36 156.0(9) . . . . ?
Fe0A N2 C10 C11 4.5(15) . . . . ?
Fe0A N2 C10 C9 -170.8(10) . . . . ?
Fe0A N2 C6 C5 -4.5(15) . . . . ?
Fe0A N2 C6 C7 172.4(11) . . . . ?
Fe0A N1 C1 C2 -169.3(12) . . . . ?
Fe0A N1 C5 C6 -10.3(17) . . . . ?
Fe0A N1 C5 C4 172.5(12) . . . . ?
Fe0A N8 C34 C35 2.6(16) . . . . ?
Fe0A N8 C34 C33 -174.0(12) . . . . ?
Fe0A N8 C30 C29 -0.8(16) . . . . ?
Fe0A N8 C30 C31 175.0(12) . . . . ?
Fe0B N11 C39 C38 -16.5(19) 2_656 . . . ?
Fe0B N11 C39 C40 162.1(13) 2_656 . . . ?
Fe0B N11 C43 C44 23.7(19) 2_656 . . . ?
Fe0B N11 C43 C42 -161.0(14) 2_656 . . . ?
Fe0B N5 C15 C14 -12.8(16) . . . . ?
Fe0B N5 C15 C16 166.7(11) . . . . ?
Fe0B N5 C19 C18 -166.7(12) . . . . ?
Fe0B N5 C19 C20 13.7(19) . . . . ?
Fe0B N10 C38 C39 -6.3(17) 2_656 . . . ?
Fe0B N10 C38 C36 173.6(10) 2_656 . . . ?
Fe0B N4 C14 C15 -7.0(15) . . . . ?
Fe0B N4 C14 C12 171.8(10) . . . . ?
Fe0B N6 C24 C23 -179.3(13) . . . . ?
Fe0B N6 C20 C19 -4.5(18) . . . . ?
Fe0B N6 C20 C21 -179.1(12) . . . . ?
Fe0B N12 C44 C43 -3.1(18) 2_656 . . . ?
Fe0B N12 C44 C45 -178.4(13) 2_656 . . . ?
Fe0B N12 C48 C47 177.3(11) 2_656 . . . ?
N3 Fe0A N2 C10 -10.8(10) . . . . ?
N3 Fe0A N2 C6 178.6(11) . . . . ?
N3 Fe0A N8 C34 -107.3(11) . . . . ?
N3 Fe0A N8 C30 82.4(11) . . . . ?
N3 N4 C14 C15 -178.1(12) . . . . ?
N3 N4 C14 C12 0.6(16) . . . . ?
N3 C11 C12 C14 3.4(16) . . . . ?
N3 C11 C12 C13 -174.3(15) . . . . ?
N3 C11 C10 N2 8.6(17) . . . . ?
N3 C11 C10 C9 -176.5(14) . . . . ?
N7 Fe0A N2 C10 74.9(11) . . . . ?
N7 Fe0A N2 C6 -95.7(10) . . . . ?
N7 Fe0A N8 C34 169.1(11) . . . . ?
N7 Fe0A N8 C30 -1.3(10) . . . . ?
N7 C29 C30 N8 3.4(18) . . . . ?
N7 C29 C30 C31 -172.3(14) . . . . ?
N7 C29 C28 C27 4(3) . . . . ?
N7 C25 C26 C27 2(3) . . . . ?
N11 C39 C40 C41 -1(3) . . . . ?
N11 C43 C44 N12 -12(2) . . . . ?
N11 C43 C44 C45 163.0(16) . . . . ?
N11 C43 C42 C41 0(3) . . . . ?
N9 Fe0A N2 C10 -107.9(10) . . . . ?
N9 Fe0A N2 C6 81.5(11) . . . . ?
N9 Fe0A N8 C34 -9.9(11) . . . . ?
N9 Fe0A N8 C30 179.7(11) . . . . ?
N9 N10 C38 C39 -178.1(13) . . . . ?
N9 N10 C38 C36 1.8(16) . . . . ?
N9 C35 C34 N8 10.9(17) . . . . ?
N9 C35 C34 C33 -172.8(15) . . . . ?
N9 C35 C36 C38 3.5(15) . . . . ?
N9 C35 C36 C37 -174.7(15) . . . . ?
N5 C15 C14 N4 13.3(19) . . . . ?
N5 C15 C14 C12 -165.2(15) . . . . ?
N5 C15 C16 C17 0(2) . . . . ?
N5 C19 C18 C17 2(3) . . . . ?
N5 C19 C20 N6 -5(2) . . . . ?
N5 C19 C20 C21 169.6(15) . . . . ?
N2 C10 C9 C8 0(2) . . . . ?
N2 C6 C7 C8 -3(2) . . . . ?
N1 Fe0A N2 C10 170.1(11) . . . . ?
N1 Fe0A N2 C6 -0.6(10) . . . . ?
N1 Fe0A N8 C34 74.1(11) . . . . ?
N1 Fe0A N8 C30 -96.2(11) . . . . ?
N1 C1 C2 C3 1(3) . . . . ?
N1 C5 C6 N2 9.7(18) . . . . ?
N1 C5 C6 C7 -167.0(16) . . . . ?
N1 C5 C4 C3 -4(3) . . . . ?
N8 C34 C33 C32 2(2) . . . . ?
N8 C30 C31 C32 -4(2) . . . . ?
N10 N9 C35 C34 -177.1(11) . . . . ?
N10 N9 C35 C36 -2.6(15) . . . . ?
N10 C38 C39 N11 15(2) . . . . ?
N10 C38 C39 C40 -163.5(17) . . . . ?
N10 C38 C36 C35 -3.3(17) . . . . ?
N10 C38 C36 C37 174.9(15) . . . . ?
N4 N3 C11 C12 -3.2(16) . . . . ?
N4 N3 C11 C10 179.5(11) . . . . ?
N4 C14 C12 C11 -2.4(17) . . . . ?
N4 C14 C12 C13 175.2(15) . . . . ?
N6 C24 C23 C22 1(3) . . . . ?
N6 C20 C21 C22 -4(3) . . . . ?
C11 N3 N4 Fe0B -166.5(10) . . . . ?
C11 N3 N4 C14 1.6(15) . . . . ?
C11 C10 C9 C8 -174.5(15) . . . . ?
N12 C44 C45 C46 -2(3) . . . . ?
N12 C48 C47 C46 3(2) . . . . ?
C35 N9 N10 Fe0B -168.2(10) . . . 2_656 ?
C35 N9 N10 C38 0.6(14) . . . . ?
C35 C34 C33 C32 -173.9(15) . . . . ?
C15 N5 C19 C18 3(2) . . . . ?
C15 N5 C19 C20 -176.5(13) . . . . ?
C15 C14 C12 C11 176.1(15) . . . . ?
C15 C14 C12 C13 -6(3) . . . . ?
C15 C16 C17 C18 5(3) . . . . ?
C14 C15 C16 C17 179.3(15) . . . . ?
C34 N8 C30 C29 -171.4(13) . . . . ?
C34 N8 C30 C31 4(2) . . . . ?
C34 C35 C36 C38 176.6(16) . . . . ?
C34 C35 C36 C37 -2(3) . . . . ?
C34 C33 C32 C31 -1(3) . . . . ?
C29 N7 C25 C26 1(2) . . . . ?
C29 C30 C31 C32 171.6(15) . . . . ?
C29 C28 C27 C26 -1(3) . . . . ?
C12 C11 C10 N2 -167.8(15) . . . . ?
C12 C11 C10 C9 7(3) . . . . ?
C1 N1 C5 C6 179.2(13) . . . . ?
C1 N1 C5 C4 2(2) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C10 N2 C6 C5 -175.3(12) . . . . ?
C10 N2 C6 C7 2(2) . . . . ?
C10 C11 C12 C14 179.9(15) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
C10 C9 C8 C7 -1(3) . . . . ?
C5 N1 C1 C2 0(2) . . . . ?
C5 C6 C7 C8 173.4(16) . . . . ?
C5 C4 C3 C2 5(3) . . . . ?
C38 C39 C40 C41 176.9(19) . . . . ?
C39 N11 C43 C44 -174.3(15) . . . . ?
C39 N11 C43 C42 1(3) . . . . ?
C39 C38 C36 C35 176.6(17) . . . . ?
C39 C38 C36 C37 -5(3) . . . . ?
C39 C40 C41 C42 3(3) . . . . ?
C19 N5 C15 C14 176.7(13) . . . . ?
C19 N5 C15 C16 -4(2) . . . . ?
C19 C18 C17 C16 -5(3) . . . . ?
C19 C20 C21 C22 -178.5(16) . . . . ?
C36 C35 C34 N8 -161.8(15) . . . . ?
C36 C35 C34 C33 14(3) . . . . ?
C36 C38 C39 N11 -164.9(16) . . . . ?
C36 C38 C39 C40 17(3) . . . . ?
C6 N2 C10 C11 175.3(11) . . . . ?
C6 N2 C10 C9 0(2) . . . . ?
C6 C5 C4 C3 179.0(16) . . . . ?
C6 C7 C8 C9 3(3) . . . . ?
C30 N8 C34 C35 173.1(12) . . . . ?
C30 N8 C34 C33 -3(2) . . . . ?
C30 C29 C28 C27 -178.5(17) . . . . ?
C33 C32 C31 C30 2(3) . . . . ?
C43 N11 C39 C38 -179.1(14) . . . . ?
C43 N11 C39 C40 -1(2) . . . . ?
C43 C44 C45 C46 -176.4(18) . . . . ?
C43 C42 C41 C40 -2(4) . . . . ?
C25 N7 C29 C30 178.2(13) . . . . ?
C25 N7 C29 C28 -4(2) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C28 C29 C30 N8 -174.6(15) . . . . ?
C28 C29 C30 C31 10(3) . . . . ?
C44 N12 C48 C47 0(2) . . . . ?
C44 C43 C42 C41 175.1(19) . . . . ?
C44 C45 C46 C47 5(3) . . . . ?
C18 C19 C20 N6 175.5(15) . . . . ?
C18 C19 C20 C21 -10(3) . . . . ?
C16 C15 C14 N4 -166.2(14) . . . . ?
C16 C15 C14 C12 15(3) . . . . ?
C48 N12 C44 C43 174.1(15) . . . . ?
C48 N12 C44 C45 -1(2) . . . . ?
C48 C47 C46 C45 -5(3) . . . . ?
C24 N6 C20 C19 176.0(16) . . . . ?
C24 N6 C20 C21 1(2) . . . . ?
C24 C23 C22 C21 -4(3) . . . . ?
C4 C5 C6 N2 -173.2(14) . . . . ?
C4 C5 C6 C7 10(3) . . . . ?
C20 N6 C24 C23 0(3) . . . . ?
C20 C19 C18 C17 -178.9(17) . . . . ?
C23 C22 C21 C20 6(3) . . . . ?
C42 C43 C44 N12 172.9(17) . . . . ?
C42 C43 C44 C45 -12(3) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_200ns
_database_code_depnum_ccdc_archive 'CCDC 2195580'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_200ns           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_200ns           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.889 Why?
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_200ns           
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.72 Note
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_200ns           
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01851 Ang.
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_200ns           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.521 593 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form


_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4870
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.493
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4112
_reflns_number_total             4870
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4870
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.1114
_refine_ls_restrained_S_all      1.257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1577P)²+31.5004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2725
_refine_ls_wR_factor_ref         0.2919
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46879(5) 0.42538(11) 0.83362(6) 0.0672(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37811(6) 0.43132(11) 0.64331(7) 0.0724(6) Uani 1 1 d . . . . .
N3 N 0.4505(3) 0.3276(6) 0.7687(4) 0.068(2) Uani 1 1 d . U . . .
N7 N 0.4104(3) 0.3663(6) 0.8356(4) 0.068(2) Uani 1 1 d . U . . .
N11 N 0.6509(3) 0.5815(7) 0.8583(4) 0.076(2) Uani 1 1 d . U . . .
N9 N 0.5119(3) 0.5264(6) 0.8210(3) 0.066(2) Uani 1 1 d . U . . .
N5 N 0.3592(3) 0.2835(7) 0.6009(4) 0.075(2) Uani 1 1 d . U . . .
N2 N 0.5117(3) 0.3114(6) 0.8744(4) 0.071(2) Uani 1 1 d . U . . .
N1 N 0.5040(3) 0.4848(7) 0.9132(4) 0.073(2) Uani 1 1 d . U . . .
N8 N 0.4218(3) 0.5372(7) 0.7990(4) 0.069(2) Uani 1 1 d . U . . .
N10 N 0.5615(3) 0.5331(6) 0.8403(3) 0.063(2) Uani 1 1 d . U . . .
N4 N 0.4158(3) 0.3248(6) 0.7130(4) 0.066(2) Uani 1 1 d . U . . .
N6 N 0.3385(4) 0.4585(7) 0.5442(4) 0.082(3) Uani 1 1 d . U . . .
C11 C 0.4664(4) 0.2290(8) 0.7871(4) 0.068(3) Uani 1 1 d . U . . .
N12 N 0.6953(3) 0.4106(8) 0.8556(4) 0.081(3) Uani 1 1 d . U . . .
F1 F 0.3513(3) -0.0019(9) 0.7879(4) 0.148(3) Uani 1 1 d . . . . .
C35 C 0.4915(4) 0.6245(8) 0.8102(4) 0.063(2) Uani 1 1 d . U . . .
F2 F 0.3185(4) 0.0795(8) 0.7045(4) 0.149(4) Uani 1 1 d . . . . .
F4 F 0.2736(3) 0.0689(7) 0.7447(5) 0.143(3) Uani 1 1 d . . . . .
C15 C 0.3724(4) 0.2002(9) 0.6357(5) 0.077(3) Uani 1 1 d . U . . .
C14 C 0.4083(4) 0.2216(8) 0.6946(5) 0.074(3) Uani 1 1 d . U . . .
C34 C 0.4390(4) 0.6300(8) 0.7913(5) 0.076(3) Uani 1 1 d . U . . .
C29 C 0.3677(4) 0.4276(8) 0.8102(5) 0.074(3) Uani 1 1 d . U . . .
C12 C 0.4392(4) 0.1579(8) 0.7425(5) 0.079(3) Uani 1 1 d . U . . .
C1 C 0.4982(5) 0.5796(9) 0.9291(5) 0.085(3) Uani 1 1 d . U . . .
H1 H 0.471505 0.621073 0.902737 0.102 Uiso 1 1 calc R . . . .
C10 C 0.5049(4) 0.2200(9) 0.8469(5) 0.076(3) Uani 1 1 d . U . . .
C5 C 0.5409(4) 0.4224(9) 0.9525(5) 0.081(3) Uani 1 1 d . U . . .
F3 F 0.2867(4) -0.0746(7) 0.7094(5) 0.148(4) Uani 1 1 d . . . . .
C38 C 0.5721(4) 0.6375(8) 0.8411(4) 0.074(3) Uani 1 1 d . U . . .
C39 C 0.6236(4) 0.6626(9) 0.8583(5) 0.083(3) Uani 1 1 d . U . . .
C19 C 0.3282(4) 0.2727(9) 0.5441(5) 0.078(3) Uani 1 1 d . U . . .
C36 C 0.5302(4) 0.6977(8) 0.8239(5) 0.075(3) Uani 1 1 d . U . . .
C6 C 0.5432(4) 0.3206(9) 0.9322(5) 0.074(3) Uani 1 1 d . U . . .
C30 C 0.3755(4) 0.5283(8) 0.7920(5) 0.075(3) Uani 1 1 d . U . . .
C9 C 0.5318(4) 0.1308(9) 0.8787(6) 0.085(3) Uani 1 1 d . U . . .
H9 H 0.528064 0.066994 0.860760 0.102 Uiso 1 1 calc R . . . .
C7 C 0.5708(4) 0.2349(10) 0.9650(6) 0.094(4) Uani 1 1 d . U . . .
H7 H 0.593177 0.241179 1.004379 0.112 Uiso 1 1 calc R . . . .
C33 C 0.4062(5) 0.7153(9) 0.7716(5) 0.084(3) Uani 1 1 d . U . . .
H33 H 0.417131 0.779274 0.765877 0.101 Uiso 1 1 calc R . . . .
C43 C 0.6996(4) 0.5938(9) 0.8742(5) 0.083(3) Uani 1 1 d . U . . .
C25 C 0.4065(4) 0.2722(9) 0.8560(5) 0.080(3) Uani 1 1 d . U . . .
H25 H 0.435020 0.229836 0.874062 0.096 Uiso 1 1 calc R . . . .
C28 C 0.3230(5) 0.3931(10) 0.8035(5) 0.089(3) Uani 1 1 d . U . . .
H28 H 0.294224 0.434548 0.784469 0.107 Uiso 1 1 calc R . . . .
C44 C 0.7224(4) 0.4995(10) 0.8653(5) 0.090(3) Uani 1 1 d . U . . .
C32 C 0.3583(5) 0.7047(9) 0.7606(5) 0.082(3) Uani 1 1 d . U . . .
H32 H 0.336215 0.761025 0.745853 0.099 Uiso 1 1 calc R . . . .
C31 C 0.3417(4) 0.6117(10) 0.7711(5) 0.085(3) Uani 1 1 d . U . . .
H31 H 0.309197 0.605145 0.764444 0.102 Uiso 1 1 calc R . . . .
C18 C 0.3084(5) 0.1771(10) 0.5194(6) 0.095(4) Uani 1 1 d . U . . .
H18 H 0.287627 0.169969 0.479850 0.115 Uiso 1 1 calc R . . . .
C16 C 0.3526(5) 0.0996(9) 0.6127(6) 0.092(4) Uani 1 1 d . U . . .
H16 H 0.361400 0.041155 0.636198 0.110 Uiso 1 1 calc R . . . .
C48 C 0.7109(5) 0.3251(10) 0.8423(5) 0.092(3) Uani 1 1 d . U . . .
H48 H 0.691716 0.264587 0.833880 0.110 Uiso 1 1 calc R . . . .
C24 C 0.3331(5) 0.5480(10) 0.5163(6) 0.095(4) Uani 1 1 d . U . . .
H24 H 0.345407 0.608490 0.538181 0.113 Uiso 1 1 calc R . . . .
C4 C 0.5736(5) 0.4563(11) 1.0085(5) 0.090(3) Uani 1 1 d . U . . .
H4 H 0.598896 0.412548 1.035257 0.108 Uiso 1 1 calc R . . . .
C2 C 0.5312(5) 0.6184(11) 0.9845(5) 0.092(3) Uani 1 1 d . U . . .
H2 H 0.527804 0.686312 0.994077 0.110 Uiso 1 1 calc R . . . .
C8 C 0.5642(5) 0.1418(10) 0.9380(6) 0.090(3) Uani 1 1 d . U . . .
H8 H 0.581747 0.083783 0.959719 0.108 Uiso 1 1 calc R . . . .
C20 C 0.3196(4) 0.3701(10) 0.5126(5) 0.085(3) Uani 1 1 d . U . . .
C3 C 0.5680(5) 0.5557(11) 1.0238(5) 0.095(4) Uani 1 1 d . U . . .
H3 H 0.589475 0.579378 1.061069 0.114 Uiso 1 1 calc R . . . .
C26 C 0.3624(5) 0.2361(10) 0.8513(6) 0.094(4) Uani 1 1 d . U . . .
H26 H 0.361211 0.171343 0.865865 0.113 Uiso 1 1 calc R . . . .
C13 C 0.4423(6) 0.0409(9) 0.7445(7) 0.113(5) Uani 1 1 d . U . . .
H13A H 0.474611 0.019687 0.776148 0.170 Uiso 1 1 calc GR . . . .
H13B H 0.438463 0.015425 0.709270 0.170 Uiso 1 1 calc GR . . . .
H13C H 0.415965 0.012938 0.749171 0.170 Uiso 1 1 calc GR . . . .
C37 C 0.5257(5) 0.8140(9) 0.8239(6) 0.104(4) Uani 1 1 d . U . . .
H37A H 0.490634 0.833254 0.803551 0.156 Uiso 1 1 calc GR . . . .
H37B H 0.541870 0.844655 0.805413 0.156 Uiso 1 1 calc GR . . . .
H37C H 0.541723 0.838650 0.862763 0.156 Uiso 1 1 calc GR . . . .
C27 C 0.3206(5) 0.2985(10) 0.8245(6) 0.097(4) Uani 1 1 d . U . . .
H27 H 0.290381 0.276280 0.820690 0.117 Uiso 1 1 calc R . . . .
C23 C 0.3103(5) 0.5574(10) 0.4572(5) 0.094(4) Uani 1 1 d . U . . .
H23 H 0.309165 0.620789 0.439963 0.112 Uiso 1 1 calc R . . . .
C47 C 0.7546(5) 0.3220(11) 0.8403(5) 0.096(4) Uani 1 1 d . U . . .
H47 H 0.764196 0.261391 0.829644 0.115 Uiso 1 1 calc R . . . .
C42 C 0.7230(5) 0.6919(11) 0.8923(6) 0.105(4) Uani 1 1 d . U . . .
H42 H 0.756521 0.701133 0.902642 0.126 Uiso 1 1 calc R . . . .
C22 C 0.2895(5) 0.4673(12) 0.4253(6) 0.101(4) Uani 1 1 d . U . . .
H22 H 0.272026 0.470416 0.385401 0.121 Uiso 1 1 calc R . . . .
C17 C 0.3205(5) 0.0925(10) 0.5553(6) 0.096(4) Uani 1 1 d . U . . .
H17 H 0.306122 0.028137 0.539543 0.115 Uiso 1 1 calc R . . . .
C40 C 0.6468(5) 0.7613(10) 0.8780(6) 0.099(4) Uani 1 1 d . U . . .
H40 H 0.628621 0.817626 0.879599 0.119 Uiso 1 1 calc R . . . .
C21 C 0.2943(5) 0.3746(12) 0.4518(5) 0.101(4) Uani 1 1 d . U . . .
H21 H 0.280971 0.314152 0.430122 0.121 Uiso 1 1 calc R . . . .
C45 C 0.7670(5) 0.4996(13) 0.8662(7) 0.116(5) Uani 1 1 d . U . . .
H45 H 0.785816 0.560718 0.874952 0.139 Uiso 1 1 calc R . . . .
C46 C 0.7838(5) 0.4113(12) 0.8546(7) 0.108(4) Uani 1 1 d . U . . .
H46 H 0.814538 0.410652 0.856105 0.130 Uiso 1 1 calc R . . . .
C41 C 0.6960(5) 0.7718(11) 0.8943(6) 0.106(4) Uani 1 1 d . U . . .
H41 H 0.711547 0.836353 0.907354 0.127 Uiso 1 1 calc R . . . .
B1 B 0.3089(6) 0.0170(14) 0.7361(8) 0.101(5) Uani 1 1 d . . . . .
C49 C 0.4291(8) -0.146(2) 0.9053(9) 0.148(5) Uani 1 1 d . U . . .
N13 N 0.4079(7) -0.2244(15) 0.9029(7) 0.159(5) Uani 1 1 d . U . . .
C50 C 0.4500(7) -0.0440(17) 0.9116(8) 0.159(6) Uani 1 1 d . U . . .
H50A H 0.426763 -0.001097 0.879900 0.239 Uiso 1 1 calc GR . . . .
H50B H 0.481302 -0.048948 0.912326 0.239 Uiso 1 1 calc GR . . . .
H50C H 0.456200 -0.013512 0.946855 0.239 Uiso 1 1 calc GR . . . .
F6 F 0.9150(15) 0.615(4) 0.9854(15) 0.177(13) Uani 0.30(2) 1 d D U P A 1
F7 F 0.8465(15) 0.702(4) 0.9468(14) 0.165(13) Uani 0.30(2) 1 d D U P A 1
F8 F 0.8569(14) 0.584(3) 1.0078(17) 0.177(14) Uani 0.30(2) 1 d D U P A 1
F5 F 0.9018(14) 0.727(3) 1.0365(13) 0.171(13) Uani 0.30(2) 1 d D U P A 1
B2 B 0.8807(12) 0.655(3) 0.9953(12) 0.171(12) Uani 0.30(2) 1 d D U P A 1
B3 B 0.8865(7) 0.6288(13) 0.9996(8) 0.158(9) Uani 0.70(2) 1 d D U P A 2
F12 F 0.9355(6) 0.6507(15) 1.0227(11) 0.215(10) Uani 0.70(2) 1 d D U P A 2
F9 F 0.8581(7) 0.7130(15) 0.9768(9) 0.186(8) Uani 0.70(2) 1 d D U P A 2
F10 F 0.8752(7) 0.5495(12) 0.9629(6) 0.177(8) Uani 0.70(2) 1 d D U P A 2
F11 F 0.8848(8) 0.5929(13) 1.0446(8) 0.176(7) Uani 0.70(2) 1 d D U P A 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
Fe0A N3 1.995(8) . ?
Fe0A N7 1.986(8) . ?
Fe0A N9 2.012(8) . ?
Fe0A N2 1.897(8) . ?
Fe0A N1 2.003(9) . ?
Fe0A N8 1.906(8) . ?
Fe0B N11 2.115(9) 2_656 ?
Fe0B N5 2.137(8) . ?
Fe0B N10 2.129(8) 2_656 ?
Fe0B N4 2.128(8) . ?
Fe0B N6 2.341(9) . ?
Fe0B N12 2.302(10) 2_656 ?
N3 N4 1.329(12) . ?
N3 C11 1.354(12) . ?
N7 C29 1.376(13) . ?
N7 C25 1.360(14) . ?
N11 C39 1.340(15) . ?
N11 C43 1.345(15) . ?
N9 N10 1.343(11) . ?
N9 C35 1.368(12) . ?
N5 C15 1.344(14) . ?
N5 C19 1.339(14) . ?
N2 C10 1.347(14) . ?
N2 C6 1.360(14) . ?
N1 C1 1.334(14) . ?
N1 C5 1.350(13) . ?
N8 C34 1.364(14) . ?
N8 C30 1.349(14) . ?
N10 C38 1.376(13) . ?
N4 C14 1.391(13) . ?
N6 C24 1.338(15) . ?
N6 C20 1.359(14) . ?
C11 C12 1.397(15) . ?
C11 C10 1.441(15) . ?
N12 C44 1.358(15) . ?
N12 C48 1.324(15) . ?
F1 B1 1.361(17) . ?
C35 C34 1.428(15) . ?
C35 C36 1.411(14) . ?
F2 B1 1.320(18) . ?
F4 B1 1.40(2) . ?
C15 C14 1.426(15) . ?
C15 C16 1.427(15) . ?
C14 C12 1.410(16) . ?
C34 C33 1.396(15) . ?
C29 C30 1.448(16) . ?
C29 C28 1.373(16) . ?
C12 C13 1.502(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.404(16) . ?
C10 C9 1.415(15) . ?
C5 C6 1.434(16) . ?
C5 C4 1.391(17) . ?
F3 B1 1.363(18) . ?
C38 C39 1.446(16) . ?
C38 C36 1.365(15) . ?
C39 C40 1.416(16) . ?
C19 C18 1.379(16) . ?
C19 C20 1.459(17) . ?
C36 C37 1.498(15) . ?
C6 C7 1.394(15) . ?
C30 C31 1.394(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.398(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.360(18) . ?
C33 H33 0.9300 . ?
C33 C32 1.360(16) . ?
C43 C44 1.483(17) . ?
C43 C42 1.407(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(16) . ?
C28 H28 0.9300 . ?
C28 C27 1.360(17) . ?
C44 C45 1.369(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(17) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.376(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.350(18) . ?
C48 H48 0.9300 . ?
C48 C47 1.384(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(17) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.350(17) . ?
C8 H8 0.9300 . ?
C20 C21 1.419(17) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.366(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.388(17) . ?
C47 H47 0.9300 . ?
C47 C46 1.384(18) . ?
C42 H42 0.9300 . ?
C42 C41 1.343(18) . ?
C22 H22 0.9300 . ?
C22 C21 1.359(19) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.354(18) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.35(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.19(2) . ?
C49 C50 1.43(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.33(2) . ?
F7 B2 1.33(3) . ?
F8 B2 1.33(3) . ?
F5 B2 1.33(2) . ?
B3 F12 1.335(16) . ?
B3 F9 1.325(15) . ?
B3 F10 1.340(15) . ?
B3 F11 1.336(15) . ?

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
N3 Fe0A N9 99.3(3) . . ?
N3 Fe0A N1 160.5(3) . . ?
N7 Fe0A N3 86.6(3) . . ?
N7 Fe0A N9 160.6(3) . . ?
N7 Fe0A N1 96.1(3) . . ?
N2 Fe0A N3 79.9(4) . . ?
N2 Fe0A N7 93.4(3) . . ?
N2 Fe0A N9 105.8(3) . . ?
N2 Fe0A N1 80.6(4) . . ?
N2 Fe0A N8 172.2(4) . . ?
N1 Fe0A N9 84.5(3) . . ?
N8 Fe0A N3 104.0(3) . . ?
N8 Fe0A N7 80.2(4) . . ?
N8 Fe0A N9 80.5(4) . . ?
N8 Fe0A N1 95.5(4) . . ?
N11 Fe0B N5 143.3(3) 2_656 . ?
N11 Fe0B N10 76.3(3) 2_656 2_656 ?
N11 Fe0B N4 129.2(4) 2_656 . ?
N11 Fe0B N6 83.0(3) 2_656 . ?
N11 Fe0B N12 72.2(4) 2_656 2_656 ?
N5 Fe0B N6 71.1(3) . . ?
N5 Fe0B N12 84.9(3) . 2_656 ?
N10 Fe0B N5 128.3(3) 2_656 . ?
N10 Fe0B N6 91.5(3) 2_656 . ?
N10 Fe0B N12 146.5(3) 2_656 2_656 ?
N4 Fe0B N5 77.5(3) . . ?
N4 Fe0B N10 101.1(3) . 2_656 ?
N4 Fe0B N6 147.2(3) . . ?
N4 Fe0B N12 90.1(3) . 2_656 ?
N12 Fe0B N6 96.0(3) 2_656 . ?
N4 N3 Fe0A 136.0(6) . . ?
N4 N3 C11 108.7(8) . . ?
C11 N3 Fe0A 112.2(7) . . ?
C29 N7 Fe0A 114.8(7) . . ?
C25 N7 Fe0A 128.7(7) . . ?
C25 N7 C29 116.4(9) . . ?
C39 N11 Fe0B 116.5(8) . 2_656 ?
C39 N11 C43 120.7(10) . . ?
C43 N11 Fe0B 120.4(8) . 2_656 ?
N10 N9 Fe0A 134.3(6) . . ?
N10 N9 C35 109.3(8) . . ?
C35 N9 Fe0A 110.9(6) . . ?
C15 N5 Fe0B 115.1(7) . . ?
C19 N5 Fe0B 123.2(8) . . ?
C19 N5 C15 120.4(10) . . ?
C10 N2 Fe0A 119.0(8) . . ?
C10 N2 C6 122.0(9) . . ?
C6 N2 Fe0A 118.3(7) . . ?
C1 N1 Fe0A 127.5(8) . . ?
C1 N1 C5 118.8(10) . . ?
C5 N1 Fe0A 113.3(7) . . ?
C34 N8 Fe0A 118.3(7) . . ?
C30 N8 Fe0A 119.2(7) . . ?
C30 N8 C34 121.5(9) . . ?
N9 N10 Fe0B 138.1(6) . 2_656 ?
N9 N10 C38 106.5(8) . . ?
C38 N10 Fe0B 114.6(7) . 2_656 ?
N3 N4 Fe0B 138.2(6) . . ?
N3 N4 C14 108.7(8) . . ?
C14 N4 Fe0B 112.2(7) . . ?
C24 N6 Fe0B 128.2(8) . . ?
C24 N6 C20 118.1(11) . . ?
C20 N6 Fe0B 113.7(8) . . ?
N3 C11 C12 110.4(9) . . ?
N3 C11 C10 114.9(9) . . ?
C12 C11 C10 134.6(10) . . ?
C44 N12 Fe0B 114.6(8) . 2_656 ?
C48 N12 Fe0B 127.1(8) . 2_656 ?
C48 N12 C44 118.1(11) . . ?
N9 C35 C34 115.7(9) . . ?
N9 C35 C36 108.7(9) . . ?
C36 C35 C34 135.5(10) . . ?
N5 C15 C14 114.6(9) . . ?
N5 C15 C16 120.3(11) . . ?
C14 C15 C16 125.1(12) . . ?
N4 C14 C15 118.3(10) . . ?
N4 C14 C12 108.2(10) . . ?
C12 C14 C15 133.5(10) . . ?
N8 C34 C35 111.3(9) . . ?
N8 C34 C33 118.7(10) . . ?
C33 C34 C35 129.8(11) . . ?
N7 C29 C30 113.2(10) . . ?
C28 C29 N7 121.5(11) . . ?
C28 C29 C30 125.3(11) . . ?
C11 C12 C14 103.8(9) . . ?
C11 C12 C13 128.5(12) . . ?
C14 C12 C13 127.7(11) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(12) . . ?
C2 C1 H1 119.1 . . ?
N2 C10 C11 111.0(9) . . ?
N2 C10 C9 119.4(11) . . ?
C9 C10 C11 129.5(11) . . ?
N1 C5 C6 115.0(10) . . ?
N1 C5 C4 121.3(12) . . ?
C4 C5 C6 123.7(11) . . ?
N10 C38 C39 115.9(10) . . ?
C36 C38 N10 111.6(9) . . ?
C36 C38 C39 132.6(10) . . ?
N11 C39 C38 114.6(10) . . ?
N11 C39 C40 119.9(11) . . ?
C40 C39 C38 125.3(12) . . ?
N5 C19 C18 121.7(12) . . ?
N5 C19 C20 113.2(10) . . ?
C18 C19 C20 125.1(11) . . ?
C35 C36 C37 126.5(11) . . ?
C38 C36 C35 103.9(9) . . ?
C38 C36 C37 129.4(11) . . ?
N2 C6 C5 112.1(9) . . ?
N2 C6 C7 120.4(11) . . ?
C7 C6 C5 127.3(12) . . ?
N8 C30 C29 112.4(9) . . ?
N8 C30 C31 120.7(11) . . ?
C31 C30 C29 126.9(11) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.8(11) . . ?
C8 C9 H9 121.1 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(12) . . ?
C8 C7 H7 120.8 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.9(12) . . ?
C32 C33 H33 120.1 . . ?
N11 C43 C44 113.6(10) . . ?
N11 C43 C42 120.4(12) . . ?
C42 C43 C44 125.7(11) . . ?
N7 C25 H25 118.2 . . ?
N7 C25 C26 123.5(11) . . ?
C26 C25 H25 118.2 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.3(12) . . ?
C27 C28 H28 119.9 . . ?
N12 C44 C43 114.6(11) . . ?
N12 C44 C45 121.5(13) . . ?
C45 C44 C43 123.9(13) . . ?
C33 C32 H32 119.3 . . ?
C33 C32 C31 121.3(11) . . ?
C31 C32 H32 119.3 . . ?
C30 C31 H31 121.2 . . ?
C32 C31 C30 117.7(11) . . ?
C32 C31 H31 121.2 . . ?
C19 C18 H18 121.1 . . ?
C17 C18 C19 117.8(12) . . ?
C17 C18 H18 121.1 . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.4(12) . . ?
C17 C16 H16 121.3 . . ?
N12 C48 H48 118.7 . . ?
N12 C48 C47 122.7(12) . . ?
C47 C48 H48 118.7 . . ?
N6 C24 H24 117.6 . . ?
N6 C24 C23 124.9(12) . . ?
C23 C24 H24 117.6 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(12) . . ?
C3 C4 H4 120.5 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(12) . . ?
C3 C2 H2 120.5 . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 122.0(11) . . ?
C7 C8 H8 119.0 . . ?
N6 C20 C19 117.0(11) . . ?
N6 C20 C21 120.1(12) . . ?
C21 C20 C19 122.9(12) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.9(12) . . ?
C2 C3 H3 120.1 . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 118.0(12) . . ?
C27 C26 H26 121.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 120.2(12) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C24 C23 H23 121.8 . . ?
C24 C23 C22 116.5(13) . . ?
C22 C23 H23 121.8 . . ?
C48 C47 H47 120.8 . . ?
C46 C47 C48 118.4(13) . . ?
C46 C47 H47 120.8 . . ?
C43 C42 H42 120.7 . . ?
C41 C42 C43 118.5(12) . . ?
C41 C42 H42 120.7 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.6(12) . . ?
C21 C22 H22 119.7 . . ?
C18 C17 H17 118.8 . . ?
C16 C17 C18 122.3(12) . . ?
C16 C17 H17 118.8 . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.4(13) . . ?
C41 C40 H40 120.8 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(13) . . ?
C22 C21 H21 120.1 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(14) . . ?
C46 C45 H45 119.9 . . ?
C47 C46 H46 120.5 . . ?
C45 C46 C47 119.0(13) . . ?
C45 C46 H46 120.5 . . ?
C42 C41 C40 122.0(12) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
F1 B1 F4 109.1(16) . . ?
F1 B1 F3 110.2(14) . . ?
F2 B1 F1 111.2(13) . . ?
F2 B1 F4 106.5(14) . . ?
F2 B1 F3 113.3(16) . . ?
F3 B1 F4 106.2(12) . . ?
N13 C49 C50 171(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 106(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 113(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 108(2) . . ?
F12 B3 F10 107.6(16) . . ?
F12 B3 F11 102.5(17) . . ?
F9 B3 F12 111.3(16) . . ?
F9 B3 F10 114.6(18) . . ?
F9 B3 F11 112.3(17) . . ?
F11 B3 F10 107.7(15) . . ?

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
Fe0A N3 N4 Fe0B 35.8(16) . . . . ?
Fe0A N3 N4 C14 -156.5(8) . . . . ?
Fe0A N3 C11 C12 159.8(7) . . . . ?
Fe0A N3 C11 C10 -17.8(11) . . . . ?
Fe0A N7 C29 C30 -5.7(12) . . . . ?
Fe0A N7 C29 C28 173.9(9) . . . . ?
Fe0A N7 C25 C26 -175.1(9) . . . . ?
Fe0A N9 N10 Fe0B 40.6(14) . . . 2_656 ?
Fe0A N9 N10 C38 -151.0(8) . . . . ?
Fe0A N9 C35 C34 -19.9(10) . . . . ?
Fe0A N9 C35 C36 157.2(7) . . . . ?
Fe0A N2 C10 C11 4.5(12) . . . . ?
Fe0A N2 C10 C9 -171.3(7) . . . . ?
Fe0A N2 C6 C5 -4.5(12) . . . . ?
Fe0A N2 C6 C7 172.1(8) . . . . ?
Fe0A N1 C1 C2 -168.8(9) . . . . ?
Fe0A N1 C5 C6 -8.6(12) . . . . ?
Fe0A N1 C5 C4 171.9(9) . . . . ?
Fe0A N8 C34 C35 1.7(12) . . . . ?
Fe0A N8 C34 C33 -173.5(8) . . . . ?
Fe0A N8 C30 C29 -3.1(12) . . . . ?
Fe0A N8 C30 C31 174.8(8) . . . . ?
Fe0B N11 C39 C38 -16.6(13) 2_656 . . . ?
Fe0B N11 C39 C40 159.2(9) 2_656 . . . ?
Fe0B N11 C43 C44 25.0(14) 2_656 . . . ?
Fe0B N11 C43 C42 -160.4(9) 2_656 . . . ?
Fe0B N5 C15 C14 -16.4(12) . . . . ?
Fe0B N5 C15 C16 166.5(9) . . . . ?
Fe0B N5 C19 C18 -166.3(9) . . . . ?
Fe0B N5 C19 C20 15.7(13) . . . . ?
Fe0B N10 C38 C39 -5.9(12) 2_656 . . . ?
Fe0B N10 C38 C36 173.0(7) 2_656 . . . ?
Fe0B N4 C14 C15 -8.8(12) . . . . ?
Fe0B N4 C14 C12 173.2(7) . . . . ?
Fe0B N6 C24 C23 178.0(10) . . . . ?
Fe0B N6 C20 C19 -2.4(13) . . . . ?
Fe0B N6 C20 C21 179.6(9) . . . . ?
Fe0B N12 C44 C43 -0.5(13) 2_656 . . . ?
Fe0B N12 C44 C45 179.7(10) 2_656 . . . ?
Fe0B N12 C48 C47 176.8(8) 2_656 . . . ?
N3 Fe0A N2 C10 -11.1(8) . . . . ?
N3 Fe0A N2 C6 178.4(8) . . . . ?
N3 N4 C14 C15 -180.0(9) . . . . ?
N3 N4 C14 C12 2.0(12) . . . . ?
N3 C11 C12 C14 4.4(12) . . . . ?
N3 C11 C12 C13 -176.5(11) . . . . ?
N3 C11 C10 N2 9.3(13) . . . . ?
N3 C11 C10 C9 -175.5(10) . . . . ?
N7 Fe0A N2 C10 74.9(8) . . . . ?
N7 Fe0A N2 C6 -95.7(8) . . . . ?
N7 C29 C30 N8 5.6(14) . . . . ?
N7 C29 C30 C31 -172.1(10) . . . . ?
N7 C29 C28 C27 3.2(19) . . . . ?
N7 C25 C26 C27 0.2(19) . . . . ?
N11 C39 C40 C41 2.5(19) . . . . ?
N11 C43 C44 N12 -14.7(16) . . . . ?
N11 C43 C44 C45 165.1(12) . . . . ?
N11 C43 C42 C41 1(2) . . . . ?
N9 Fe0A N2 C10 -108.0(8) . . . . ?
N9 Fe0A N2 C6 81.5(8) . . . . ?
N9 N10 C38 C39 -177.4(9) . . . . ?
N9 N10 C38 C36 1.5(12) . . . . ?
N9 C35 C34 N8 12.6(13) . . . . ?
N9 C35 C34 C33 -173.0(10) . . . . ?
N9 C35 C36 C38 1.5(11) . . . . ?
N9 C35 C36 C37 -173.7(11) . . . . ?
N5 C15 C14 N4 17.0(15) . . . . ?
N5 C15 C14 C12 -165.7(11) . . . . ?
N5 C15 C16 C17 -0.2(18) . . . . ?
N5 C19 C18 C17 1.7(19) . . . . ?
N5 C19 C20 N6 -7.5(15) . . . . ?
N5 C19 C20 C21 170.4(10) . . . . ?
N2 C10 C9 C8 0.7(16) . . . . ?
N2 C6 C7 C8 -2.1(17) . . . . ?
N1 Fe0A N2 C10 170.5(8) . . . . ?
N1 Fe0A N2 C6 0.0(7) . . . . ?
N1 C1 C2 C3 -4.1(19) . . . . ?
N1 C5 C6 N2 8.5(14) . . . . ?
N1 C5 C6 C7 -167.7(11) . . . . ?
N1 C5 C4 C3 0.0(19) . . . . ?
N8 C34 C33 C32 0.2(17) . . . . ?
N8 C30 C31 C32 -3.0(16) . . . . ?
N10 N9 C35 C34 -177.8(9) . . . . ?
N10 N9 C35 C36 -0.7(10) . . . . ?
N10 C38 C39 N11 14.7(15) . . . . ?
N10 C38 C39 C40 -160.8(11) . . . . ?
N10 C38 C36 C35 -1.8(12) . . . . ?
N10 C38 C36 C37 173.2(11) . . . . ?
N4 N3 C11 C12 -3.3(12) . . . . ?
N4 N3 C11 C10 179.1(9) . . . . ?
N4 C14 C12 C11 -3.8(12) . . . . ?
N4 C14 C12 C13 177.1(11) . . . . ?
N6 C24 C23 C22 4(2) . . . . ?
N6 C20 C21 C22 1(2) . . . . ?
C11 N3 N4 Fe0B -167.0(8) . . . . ?
C11 N3 N4 C14 0.8(11) . . . . ?
C11 C10 C9 C8 -174.2(11) . . . . ?
N12 C44 C45 C46 3(2) . . . . ?
N12 C48 C47 C46 2(2) . . . . ?
C35 N9 N10 Fe0B -168.9(7) . . . 2_656 ?
C35 N9 N10 C38 -0.5(10) . . . . ?
C35 C34 C33 C32 -173.9(12) . . . . ?
C15 N5 C19 C18 0.5(17) . . . . ?
C15 N5 C19 C20 -177.6(10) . . . . ?
C15 C14 C12 C11 178.6(12) . . . . ?
C15 C14 C12 C13 0(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C14 C15 C16 C17 -177.0(12) . . . . ?
C34 N8 C30 C29 -171.6(9) . . . . ?
C34 N8 C30 C31 6.2(16) . . . . ?
C34 C35 C36 C38 177.8(12) . . . . ?
C34 C35 C36 C37 3(2) . . . . ?
C34 C33 C32 C31 2.9(18) . . . . ?
C29 N7 C25 C26 1.3(17) . . . . ?
C29 C30 C31 C32 174.5(11) . . . . ?
C29 C28 C27 C26 -2(2) . . . . ?
C12 C11 C10 N2 -167.5(11) . . . . ?
C12 C11 C10 C9 8(2) . . . . ?
C1 N1 C5 C6 177.6(10) . . . . ?
C1 N1 C5 C4 -1.9(17) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C10 N2 C6 C5 -174.7(9) . . . . ?
C10 N2 C6 C7 1.8(16) . . . . ?
C10 C11 C12 C14 -178.7(12) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C10 C9 C8 C7 -1.1(19) . . . . ?
C5 N1 C1 C2 4.0(18) . . . . ?
C5 C6 C7 C8 173.9(12) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C38 C39 C40 C41 177.9(12) . . . . ?
C39 N11 C43 C44 -173.2(10) . . . . ?
C39 N11 C43 C42 1.3(18) . . . . ?
C39 C38 C36 C35 176.8(12) . . . . ?
C39 C38 C36 C37 -8(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C19 N5 C15 C14 175.8(9) . . . . ?
C19 N5 C15 C16 -1.3(16) . . . . ?
C19 C18 C17 C16 -3(2) . . . . ?
C19 C20 C21 C22 -177.2(12) . . . . ?
C36 C35 C34 N8 -163.6(11) . . . . ?
C36 C35 C34 C33 11(2) . . . . ?
C36 C38 C39 N11 -163.8(12) . . . . ?
C36 C38 C39 C40 21(2) . . . . ?
C6 N2 C10 C11 174.7(9) . . . . ?
C6 N2 C10 C9 -1.2(16) . . . . ?
C6 C5 C4 C3 -179.5(12) . . . . ?
C6 C7 C8 C9 1.7(19) . . . . ?
C30 N8 C34 C35 170.4(9) . . . . ?
C30 N8 C34 C33 -4.8(16) . . . . ?
C30 C29 C28 C27 -177.2(11) . . . . ?
C33 C32 C31 C30 -1.5(18) . . . . ?
C43 N11 C39 C38 -179.0(10) . . . . ?
C43 N11 C39 C40 -3.2(18) . . . . ?
C43 C44 C45 C46 -176.4(13) . . . . ?
C43 C42 C41 C40 -2(2) . . . . ?
C25 N7 C29 C30 177.4(9) . . . . ?
C25 N7 C29 C28 -3.0(16) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C28 C29 C30 N8 -174.0(11) . . . . ?
C28 C29 C30 C31 8.3(19) . . . . ?
C44 N12 C48 C47 2.9(18) . . . . ?
C44 C43 C42 C41 175.1(14) . . . . ?
C44 C45 C46 C47 2(2) . . . . ?
C18 C19 C20 N6 174.5(11) . . . . ?
C18 C19 C20 C21 -8(2) . . . . ?
C16 C15 C14 N4 -166.1(11) . . . . ?
C16 C15 C14 C12 11(2) . . . . ?
C48 N12 C44 C43 174.2(11) . . . . ?
C48 N12 C44 C45 -5.6(18) . . . . ?
C48 C47 C46 C45 -4(2) . . . . ?
C24 N6 C20 C19 177.1(11) . . . . ?
C24 N6 C20 C21 -0.9(18) . . . . ?
C24 C23 C22 C21 -4(2) . . . . ?
C4 C5 C6 N2 -171.9(11) . . . . ?
C4 C5 C6 C7 12(2) . . . . ?
C20 N6 C24 C23 -1(2) . . . . ?
C20 C19 C18 C17 179.6(12) . . . . ?
C23 C22 C21 C20 2(2) . . . . ?
C42 C43 C44 N12 171.1(12) . . . . ?
C42 C43 C44 C45 -9(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_-200ps
_database_code_depnum_ccdc_archive 'CCDC 2195548'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_-200ps          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_-200ps          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.847 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_-200ps          
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.37 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_-200ps          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02104 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_-200ps          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.520        833 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form

_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.847
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4620
_diffrn_reflns_point_group_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.460
_diffrn_reflns_theta_max         25.460
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.847
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4182
_reflns_number_total             4620
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.1192
_refine_ls_restrained_S_all      1.314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1399P)²+42.7282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2821
_refine_ls_wR_factor_ref         0.2957
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46875(6) 0.42510(13) 0.83366(8) 0.0715(6) Uani 1 1 d . . . . .
Fe0B Fe 0.37804(6) 0.43114(13) 0.64328(8) 0.0761(6) Uani 1 1 d . . . . .
N3 N 0.4505(3) 0.3278(7) 0.7689(4) 0.073(3) Uani 1 1 d . U . . .
N7 N 0.4102(3) 0.3669(8) 0.8356(4) 0.075(3) Uani 1 1 d . U . . .
N11 N 0.6511(4) 0.5810(8) 0.8581(4) 0.080(3) Uani 1 1 d . U . . .
N9 N 0.5118(3) 0.5255(7) 0.8214(4) 0.070(2) Uani 1 1 d . U . . .
N5 N 0.3593(3) 0.2841(8) 0.6009(5) 0.075(3) Uani 1 1 d . U . . .
N2 N 0.5116(3) 0.3114(7) 0.8744(4) 0.072(3) Uani 1 1 d . U . . .
N1 N 0.5036(3) 0.4836(8) 0.9121(4) 0.078(3) Uani 1 1 d . U . . .
N8 N 0.4220(3) 0.5356(8) 0.7995(4) 0.073(3) Uani 1 1 d . U . . .
N10 N 0.5616(4) 0.5333(7) 0.8403(4) 0.072(2) Uani 1 1 d . U . . .
N4 N 0.4157(3) 0.3240(7) 0.7128(5) 0.072(3) Uani 1 1 d . U . . .
N6 N 0.3377(4) 0.4567(9) 0.5438(5) 0.088(3) Uani 1 1 d . U . . .
C11 C 0.4667(4) 0.2272(10) 0.7871(6) 0.077(3) Uani 1 1 d . U . . .
N12 N 0.6948(4) 0.4099(9) 0.8556(5) 0.084(3) Uani 1 1 d . U . . .
F1 F 0.3511(4) -0.0024(9) 0.7879(4) 0.152(4) Uani 1 1 d . . . . .
C35 C 0.4917(5) 0.6256(9) 0.8103(5) 0.072(3) Uani 1 1 d . U . . .
F2 F 0.3192(4) 0.0780(9) 0.7043(5) 0.154(4) Uani 1 1 d . . . . .
F4 F 0.2735(4) 0.0687(8) 0.7448(5) 0.146(4) Uani 1 1 d . . . . .
C15 C 0.3732(4) 0.1993(10) 0.6350(6) 0.081(3) Uani 1 1 d . U . . .
C14 C 0.4084(4) 0.2223(9) 0.6956(6) 0.076(3) Uani 1 1 d . U . . .
C34 C 0.4388(4) 0.6281(10) 0.7919(5) 0.076(3) Uani 1 1 d . U . . .
C29 C 0.3675(4) 0.4260(11) 0.8105(5) 0.080(3) Uani 1 1 d . U . . .
C12 C 0.4388(4) 0.1580(9) 0.7421(6) 0.075(3) Uani 1 1 d . U . . .
C1 C 0.4988(5) 0.5800(12) 0.9293(6) 0.090(4) Uani 1 1 d . U . . .
H1 H 0.472307 0.622182 0.903170 0.108 Uiso 1 1 calc R . . . .
C10 C 0.5055(5) 0.2195(10) 0.8469(6) 0.079(3) Uani 1 1 d . U . . .
C5 C 0.5414(5) 0.4231(11) 0.9534(6) 0.086(4) Uani 1 1 d . U . . .
F3 F 0.2871(4) -0.0743(8) 0.7098(5) 0.148(4) Uani 1 1 d . . . . .
C38 C 0.5721(5) 0.6370(10) 0.8411(5) 0.079(3) Uani 1 1 d . U . . .
C39 C 0.6234(5) 0.6632(10) 0.8592(6) 0.085(4) Uani 1 1 d . U . . .
C19 C 0.3290(5) 0.2718(11) 0.5440(6) 0.086(4) Uani 1 1 d . U . . .
C36 C 0.5303(5) 0.6976(9) 0.8247(5) 0.081(3) Uani 1 1 d . U . . .
C6 C 0.5428(4) 0.3190(10) 0.9318(6) 0.076(3) Uani 1 1 d . U . . .
C30 C 0.3755(5) 0.5264(11) 0.7913(5) 0.083(4) Uani 1 1 d . U . . .
C9 C 0.5314(5) 0.1304(11) 0.8789(7) 0.088(4) Uani 1 1 d . U . . .
H9 H 0.527018 0.066309 0.860932 0.106 Uiso 1 1 calc R . . . .
C7 C 0.5707(5) 0.2344(12) 0.9649(6) 0.096(4) Uani 1 1 d . U . . .
H7 H 0.593293 0.241093 1.004235 0.115 Uiso 1 1 calc R . . . .
C33 C 0.4060(5) 0.7150(10) 0.7716(6) 0.089(4) Uani 1 1 d . U . . .
H33 H 0.416636 0.778258 0.764701 0.107 Uiso 1 1 calc R . . . .
C43 C 0.7003(5) 0.5937(10) 0.8738(6) 0.086(4) Uani 1 1 d . U . . .
C25 C 0.4060(5) 0.2733(11) 0.8553(6) 0.087(4) Uani 1 1 d . U . . .
H25 H 0.434436 0.230798 0.872773 0.104 Uiso 1 1 calc R . . . .
C28 C 0.3227(5) 0.3904(12) 0.8047(6) 0.089(4) Uani 1 1 d . U . . .
H28 H 0.293644 0.431158 0.785846 0.107 Uiso 1 1 calc R . . . .
C44 C 0.7225(5) 0.4976(11) 0.8658(6) 0.085(4) Uani 1 1 d . U . . .
C32 C 0.3580(5) 0.7043(10) 0.7622(6) 0.085(4) Uani 1 1 d . U . . .
H32 H 0.336168 0.761200 0.749189 0.102 Uiso 1 1 calc R . . . .
C31 C 0.3419(5) 0.6112(11) 0.7717(6) 0.088(4) Uani 1 1 d . U . . .
H31 H 0.309465 0.604240 0.765201 0.106 Uiso 1 1 calc R . . . .
C18 C 0.3082(5) 0.1757(11) 0.5185(7) 0.096(4) Uani 1 1 d . U . . .
H18 H 0.287250 0.168944 0.478875 0.115 Uiso 1 1 calc R . . . .
C16 C 0.3523(5) 0.0976(11) 0.6123(7) 0.097(4) Uani 1 1 d . U . . .
H16 H 0.360265 0.039349 0.635789 0.116 Uiso 1 1 calc R . . . .
C48 C 0.7113(5) 0.3256(12) 0.8421(6) 0.091(4) Uani 1 1 d . U . . .
H48 H 0.692316 0.264657 0.833287 0.109 Uiso 1 1 calc R . . . .
C24 C 0.3332(5) 0.5485(12) 0.5161(7) 0.098(4) Uani 1 1 d . U . . .
H24 H 0.346497 0.608502 0.538176 0.117 Uiso 1 1 calc R . . . .
C4 C 0.5736(5) 0.4575(12) 1.0091(6) 0.095(4) Uani 1 1 d . U . . .
H4 H 0.598404 0.413807 1.036444 0.114 Uiso 1 1 calc R . . . .
C2 C 0.5314(5) 0.6184(12) 0.9837(6) 0.092(4) Uani 1 1 d . U . . .
H2 H 0.527825 0.686243 0.993192 0.111 Uiso 1 1 calc R . . . .
C8 C 0.5635(5) 0.1402(12) 0.9373(7) 0.094(4) Uani 1 1 d . U . . .
H8 H 0.580820 0.081701 0.958766 0.113 Uiso 1 1 calc R . . . .
C20 C 0.3194(5) 0.3679(12) 0.5120(6) 0.090(4) Uani 1 1 d . U . . .
C3 C 0.5681(6) 0.5568(12) 1.0227(7) 0.101(4) Uani 1 1 d . U . . .
H3 H 0.590085 0.582047 1.059509 0.121 Uiso 1 1 calc R . . . .
C26 C 0.3620(5) 0.2358(11) 0.8513(7) 0.097(4) Uani 1 1 d . U . . .
H26 H 0.360868 0.170528 0.865498 0.117 Uiso 1 1 calc R . . . .
C13 C 0.4410(5) 0.0426(9) 0.7439(7) 0.104(5) Uani 1 1 d . U . . .
H13A H 0.469663 0.020356 0.779759 0.157 Uiso 1 1 calc GR . . . .
H13B H 0.444186 0.017249 0.712810 0.157 Uiso 1 1 calc GR . . . .
H13C H 0.410627 0.015494 0.740380 0.157 Uiso 1 1 calc GR . . . .
C37 C 0.5262(6) 0.8165(10) 0.8249(7) 0.112(5) Uani 1 1 d . U . . .
H37A H 0.491180 0.836144 0.805744 0.169 Uiso 1 1 calc GR . . . .
H37B H 0.541412 0.846709 0.805305 0.169 Uiso 1 1 calc GR . . . .
H37C H 0.543281 0.841128 0.863826 0.169 Uiso 1 1 calc GR . . . .
C27 C 0.3212(5) 0.2985(12) 0.8259(7) 0.099(4) Uani 1 1 d . U . . .
H27 H 0.291396 0.276855 0.823121 0.118 Uiso 1 1 calc R . . . .
C23 C 0.3103(5) 0.5571(12) 0.4577(7) 0.102(4) Uani 1 1 d . U . . .
H23 H 0.308670 0.621052 0.440723 0.123 Uiso 1 1 calc R . . . .
C47 C 0.7553(5) 0.3236(12) 0.8406(6) 0.097(4) Uani 1 1 d . U . . .
H47 H 0.765154 0.263012 0.830262 0.116 Uiso 1 1 calc R . . . .
C42 C 0.7234(6) 0.6895(13) 0.8922(7) 0.113(5) Uani 1 1 d . U . . .
H42 H 0.757150 0.698119 0.903430 0.135 Uiso 1 1 calc R . . . .
C22 C 0.2896(5) 0.4689(12) 0.4247(7) 0.103(4) Uani 1 1 d . U . . .
H22 H 0.272846 0.472297 0.384903 0.123 Uiso 1 1 calc R . . . .
C17 C 0.3199(5) 0.0922(12) 0.5541(7) 0.102(4) Uani 1 1 d . U . . .
H17 H 0.305170 0.028246 0.538076 0.122 Uiso 1 1 calc R . . . .
C40 C 0.6468(6) 0.7609(11) 0.8779(7) 0.101(4) Uani 1 1 d . U . . .
H40 H 0.628737 0.817530 0.879545 0.122 Uiso 1 1 calc R . . . .
C21 C 0.2942(5) 0.3762(12) 0.4519(6) 0.100(4) Uani 1 1 d . U . . .
H21 H 0.280238 0.316476 0.429828 0.120 Uiso 1 1 calc R . . . .
C45 C 0.7673(5) 0.4973(14) 0.8664(7) 0.109(5) Uani 1 1 d . U . . .
H45 H 0.786172 0.558429 0.875557 0.131 Uiso 1 1 calc R . . . .
C46 C 0.7841(6) 0.4120(13) 0.8543(7) 0.110(5) Uani 1 1 d . U . . .
H46 H 0.814539 0.412102 0.855200 0.132 Uiso 1 1 calc R . . . .
C41 C 0.6958(6) 0.7720(12) 0.8936(8) 0.117(5) Uani 1 1 d . U . . .
H41 H 0.711097 0.836965 0.905621 0.141 Uiso 1 1 calc R . . . .
B1 B 0.3084(7) 0.0173(18) 0.7366(9) 0.108(6) Uani 1 1 d . . . . .
C49 C 0.4271(9) -0.151(2) 0.9056(11) 0.157(6) Uani 1 1 d . U . . .
N13 N 0.4077(8) -0.2262(18) 0.9023(9) 0.167(7) Uani 1 1 d . U . . .
C50 C 0.4502(8) -0.0475(18) 0.9107(9) 0.160(7) Uani 1 1 d . U . . .
H50A H 0.424171 0.002314 0.888056 0.240 Uiso 1 1 calc GR . . . .
H50B H 0.473234 -0.051730 0.897174 0.240 Uiso 1 1 calc GR . . . .
H50C H 0.468163 -0.026066 0.950189 0.240 Uiso 1 1 calc GR . . . .
F6 F 0.9117(17) 0.603(4) 0.9825(19) 0.223(17) Uani 0.35(2) 1 d D U P A 1
F7 F 0.8457(16) 0.701(4) 0.9455(18) 0.216(17) Uani 0.35(2) 1 d D U P A 1
F8 F 0.8545(16) 0.585(4) 1.0076(18) 0.216(16) Uani 0.35(2) 1 d D U P A 1
F5 F 0.9048(16) 0.722(4) 1.0357(16) 0.219(16) Uani 0.35(2) 1 d D U P A 1
B2 B 0.8797(12) 0.652(3) 0.9939(13) 0.217(16) Uani 0.35(2) 1 d D U P A 1
B3 B 0.8869(7) 0.6273(14) 0.9990(9) 0.160(10) Uani 0.65(2) 1 d D U P A 2
F12 F 0.9358(6) 0.6489(15) 1.0197(11) 0.196(10) Uani 0.65(2) 1 d D U P A 2
F9 F 0.8590(8) 0.7126(16) 0.9767(10) 0.182(9) Uani 0.65(2) 1 d D U P A 2
F10 F 0.8746(7) 0.5473(13) 0.9623(7) 0.169(9) Uani 0.65(2) 1 d D U P A 2
F11 F 0.8852(9) 0.5931(14) 1.0443(9) 0.166(8) Uani 0.65(2) 1 d D U P A 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
Fe0A N3 1.989(10) . ?
Fe0A N7 1.988(10) . ?
Fe0A N9 2.004(9) . ?
Fe0A N2 1.895(9) . ?
Fe0A N1 1.976(11) . ?
Fe0A N8 1.888(10) . ?
Fe0B N11 2.114(10) 2_656 ?
Fe0B N5 2.128(10) . ?
Fe0B N10 2.130(10) 2_656 ?
Fe0B N4 2.131(10) . ?
Fe0B N6 2.345(11) . ?
Fe0B N12 2.289(11) 2_656 ?
N3 N4 1.336(13) . ?
N3 C11 1.379(14) . ?
N7 C29 1.359(15) . ?
N7 C25 1.348(16) . ?
N11 C39 1.369(16) . ?
N11 C43 1.362(16) . ?
N9 N10 1.351(12) . ?
N9 C35 1.389(14) . ?
N5 C15 1.347(16) . ?
N5 C19 1.343(16) . ?
N2 C10 1.355(15) . ?
N2 C6 1.347(15) . ?
N1 C1 1.357(16) . ?
N1 C5 1.366(16) . ?
N8 C34 1.354(16) . ?
N8 C30 1.343(15) . ?
N10 C38 1.367(15) . ?
N4 C14 1.364(14) . ?
N6 C24 1.365(17) . ?
N6 C20 1.363(16) . ?
C11 C12 1.392(17) . ?
C11 C10 1.440(17) . ?
N12 C44 1.351(16) . ?
N12 C48 1.325(16) . ?
F1 B1 1.36(2) . ?
C35 C34 1.443(16) . ?
C35 C36 1.396(16) . ?
F2 B1 1.34(2) . ?
F4 B1 1.38(2) . ?
C15 C14 1.459(18) . ?
C15 C16 1.444(18) . ?
C14 C12 1.391(17) . ?
C34 C33 1.412(17) . ?
C29 C30 1.458(18) . ?
C29 C28 1.390(18) . ?
C12 C13 1.480(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(18) . ?
C10 C9 1.408(17) . ?
C5 C6 1.470(18) . ?
C5 C4 1.385(19) . ?
F3 B1 1.36(2) . ?
C38 C39 1.436(17) . ?
C38 C36 1.370(17) . ?
C39 C40 1.404(18) . ?
C19 C18 1.397(18) . ?
C19 C20 1.449(19) . ?
C36 C37 1.529(18) . ?
C6 C7 1.388(17) . ?
C30 C31 1.403(18) . ?
C9 H9 0.9300 . ?
C9 C8 1.376(19) . ?
C7 H7 0.9300 . ?
C7 C8 1.38(2) . ?
C33 H33 0.9300 . ?
C33 C32 1.379(18) . ?
C43 C44 1.481(18) . ?
C43 C42 1.377(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(18) . ?
C28 H28 0.9300 . ?
C28 C27 1.322(18) . ?
C44 C45 1.381(19) . ?
C32 H32 0.9300 . ?
C32 C31 1.369(18) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.361(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(19) . ?
C48 H48 0.9300 . ?
C48 C47 1.387(18) . ?
C24 H24 0.9300 . ?
C24 C23 1.37(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.36(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.338(19) . ?
C8 H8 0.9300 . ?
C20 C21 1.404(19) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.346(18) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.378(19) . ?
C47 H47 0.9300 . ?
C47 C46 1.368(19) . ?
C42 H42 0.9300 . ?
C42 C41 1.37(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.37(2) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.35(2) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.32(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.12(3) . ?
C49 C50 1.48(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.34(3) . ?
F7 B2 1.34(3) . ?
F8 B2 1.34(3) . ?
F5 B2 1.34(3) . ?
B3 F12 1.340(16) . ?
B3 F9 1.329(16) . ?
B3 F10 1.342(16) . ?
B3 F11 1.339(16) . ?

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
N3 Fe0A N9 99.2(4) . . ?
N7 Fe0A N3 87.0(4) . . ?
N7 Fe0A N9 160.4(4) . . ?
N2 Fe0A N3 80.0(4) . . ?
N2 Fe0A N7 93.8(4) . . ?
N2 Fe0A N9 105.5(4) . . ?
N2 Fe0A N1 80.6(4) . . ?
N1 Fe0A N3 160.5(4) . . ?
N1 Fe0A N7 96.1(4) . . ?
N1 Fe0A N9 84.3(4) . . ?
N8 Fe0A N3 104.0(4) . . ?
N8 Fe0A N7 79.5(4) . . ?
N8 Fe0A N9 80.9(4) . . ?
N8 Fe0A N2 171.9(4) . . ?
N8 Fe0A N1 95.5(4) . . ?
N11 Fe0B N5 143.3(4) 2_656 . ?
N11 Fe0B N10 76.4(4) 2_656 2_656 ?
N11 Fe0B N4 129.2(4) 2_656 . ?
N11 Fe0B N6 83.5(4) 2_656 . ?
N11 Fe0B N12 72.2(4) 2_656 2_656 ?
N5 Fe0B N10 128.3(4) . 2_656 ?
N5 Fe0B N4 77.3(4) . . ?
N5 Fe0B N6 70.5(4) . . ?
N5 Fe0B N12 84.8(4) . 2_656 ?
N10 Fe0B N4 101.2(4) 2_656 . ?
N10 Fe0B N6 92.2(4) 2_656 . ?
N10 Fe0B N12 146.5(4) 2_656 2_656 ?
N4 Fe0B N6 146.6(4) . . ?
N4 Fe0B N12 89.9(4) . 2_656 ?
N12 Fe0B N6 95.5(4) 2_656 . ?
N4 N3 Fe0A 136.5(7) . . ?
N4 N3 C11 107.7(9) . . ?
C11 N3 Fe0A 112.5(8) . . ?
C29 N7 Fe0A 116.0(9) . . ?
C25 N7 Fe0A 128.5(8) . . ?
C25 N7 C29 115.3(11) . . ?
C39 N11 Fe0B 115.7(8) . 2_656 ?
C43 N11 Fe0B 120.8(9) . 2_656 ?
C43 N11 C39 120.9(11) . . ?
N10 N9 Fe0A 135.2(8) . . ?
N10 N9 C35 108.0(9) . . ?
C35 N9 Fe0A 111.6(8) . . ?
C15 N5 Fe0B 116.2(8) . . ?
C19 N5 Fe0B 124.1(9) . . ?
C19 N5 C15 118.9(11) . . ?
C10 N2 Fe0A 119.4(8) . . ?
C6 N2 Fe0A 119.0(8) . . ?
C6 N2 C10 121.0(10) . . ?
C1 N1 Fe0A 128.6(9) . . ?
C1 N1 C5 115.7(12) . . ?
C5 N1 Fe0A 115.3(9) . . ?
C34 N8 Fe0A 118.4(7) . . ?
C30 N8 Fe0A 119.9(9) . . ?
C30 N8 C34 121.0(11) . . ?
N9 N10 Fe0B 137.5(7) . 2_656 ?
N9 N10 C38 107.0(9) . . ?
C38 N10 Fe0B 114.8(8) . 2_656 ?
N3 N4 Fe0B 137.4(7) . . ?
N3 N4 C14 108.6(10) . . ?
C14 N4 Fe0B 113.2(9) . . ?
C24 N6 Fe0B 126.8(9) . . ?
C20 N6 Fe0B 114.5(10) . . ?
C20 N6 C24 118.6(13) . . ?
N3 C11 C12 109.7(11) . . ?
N3 C11 C10 113.9(11) . . ?
C12 C11 C10 136.4(12) . . ?
C44 N12 Fe0B 114.9(9) . 2_656 ?
C48 N12 Fe0B 128.6(9) . 2_656 ?
C48 N12 C44 116.3(12) . . ?
N9 C35 C34 113.3(11) . . ?
N9 C35 C36 109.2(10) . . ?
C36 C35 C34 137.2(12) . . ?
N5 C15 C14 113.6(11) . . ?
N5 C15 C16 121.4(12) . . ?
C16 C15 C14 124.9(13) . . ?
N4 C14 C15 118.4(12) . . ?
N4 C14 C12 109.9(12) . . ?
C12 C14 C15 131.7(12) . . ?
N8 C34 C35 112.6(10) . . ?
N8 C34 C33 119.8(11) . . ?
C33 C34 C35 127.5(13) . . ?
N7 C29 C30 111.8(11) . . ?
N7 C29 C28 121.7(13) . . ?
C28 C29 C30 126.5(12) . . ?
C11 C12 C13 127.7(13) . . ?
C14 C12 C11 103.9(11) . . ?
C14 C12 C13 128.4(13) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(13) . . ?
C2 C1 H1 118.5 . . ?
N2 C10 C11 111.1(11) . . ?
N2 C10 C9 119.5(13) . . ?
C9 C10 C11 129.0(13) . . ?
N1 C5 C6 112.1(12) . . ?
N1 C5 C4 122.8(14) . . ?
C4 C5 C6 125.0(13) . . ?
N10 C38 C39 116.4(11) . . ?
N10 C38 C36 111.8(11) . . ?
C36 C38 C39 131.9(12) . . ?
N11 C39 C38 114.0(11) . . ?
N11 C39 C40 119.0(12) . . ?
C40 C39 C38 127.0(13) . . ?
N5 C19 C18 122.9(13) . . ?
N5 C19 C20 113.4(12) . . ?
C18 C19 C20 123.6(14) . . ?
C35 C36 C37 126.8(12) . . ?
C38 C36 C35 104.0(11) . . ?
C38 C36 C37 129.2(12) . . ?
N2 C6 C5 112.2(10) . . ?
N2 C6 C7 121.8(13) . . ?
C7 C6 C5 125.9(14) . . ?
N8 C30 C29 112.6(11) . . ?
N8 C30 C31 120.9(13) . . ?
C31 C30 C29 126.2(12) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 C10 118.6(14) . . ?
C8 C9 H9 120.7 . . ?
C6 C7 H7 121.3 . . ?
C8 C7 C6 117.3(14) . . ?
C8 C7 H7 121.3 . . ?
C34 C33 H33 120.6 . . ?
C32 C33 C34 118.7(13) . . ?
C32 C33 H33 120.6 . . ?
N11 C43 C44 112.5(11) . . ?
N11 C43 C42 120.4(13) . . ?
C42 C43 C44 127.1(13) . . ?
N7 C25 H25 117.7 . . ?
N7 C25 C26 124.7(13) . . ?
C26 C25 H25 117.7 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.1(13) . . ?
C27 C28 H28 120.0 . . ?
N12 C44 C43 115.5(12) . . ?
N12 C44 C45 121.7(14) . . ?
C45 C44 C43 122.7(13) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.0(12) . . ?
C31 C32 H32 119.5 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.5(13) . . ?
C32 C31 H31 120.7 . . ?
C19 C18 H18 121.5 . . ?
C17 C18 C19 117.1(14) . . ?
C17 C18 H18 121.5 . . ?
C15 C16 H16 122.0 . . ?
C17 C16 C15 116.0(14) . . ?
C17 C16 H16 122.0 . . ?
N12 C48 H48 118.4 . . ?
N12 C48 C47 123.2(14) . . ?
C47 C48 H48 118.4 . . ?
N6 C24 H24 118.2 . . ?
N6 C24 C23 123.7(14) . . ?
C23 C24 H24 118.2 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.4(14) . . ?
C3 C4 H4 120.8 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(15) . . ?
C3 C2 H2 120.4 . . ?
C9 C8 C7 121.7(13) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
N6 C20 C19 116.1(13) . . ?
N6 C20 C21 118.3(15) . . ?
C21 C20 C19 125.6(14) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.7(15) . . ?
C2 C3 H3 119.7 . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.7(14) . . ?
C27 C26 H26 121.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 121.5(14) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C24 C23 H23 120.8 . . ?
C24 C23 C22 118.4(15) . . ?
C22 C23 H23 120.8 . . ?
C48 C47 H47 120.4 . . ?
C46 C47 C48 119.2(15) . . ?
C46 C47 H47 120.4 . . ?
C43 C42 H42 120.6 . . ?
C41 C42 C43 118.9(14) . . ?
C41 C42 H42 120.6 . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.5(15) . . ?
C21 C22 H22 120.7 . . ?
C18 C17 C16 123.4(14) . . ?
C18 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(15) . . ?
C41 C40 H40 120.3 . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.3(14) . . ?
C22 C21 H21 118.8 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(15) . . ?
C46 C45 H45 119.3 . . ?
C47 C46 H46 121.0 . . ?
C45 C46 C47 117.9(15) . . ?
C45 C46 H46 121.0 . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.6(14) . . ?
C40 C41 H41 119.2 . . ?
F1 B1 F4 110.2(17) . . ?
F1 B1 F3 109.4(18) . . ?
F2 B1 F1 110.2(14) . . ?
F2 B1 F4 108.3(18) . . ?
F2 B1 F3 111.6(18) . . ?
F3 B1 F4 107.2(14) . . ?
N13 C49 C50 176(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 107(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 112(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 111(2) . . ?
F5 B2 F7 109(2) . . ?
F12 B3 F10 107.1(16) . . ?
F9 B3 F12 110.3(16) . . ?
F9 B3 F10 115.2(19) . . ?
F9 B3 F11 111.2(17) . . ?
F11 B3 F12 104.8(18) . . ?
F11 B3 F10 107.7(16) . . ?

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
Fe0A N3 N4 Fe0B 35.9(17) . . . . ?
Fe0A N3 N4 C14 -155.3(9) . . . . ?
Fe0A N3 C11 C12 159.3(8) . . . . ?
Fe0A N3 C11 C10 -18.3(12) . . . . ?
Fe0A N7 C29 C30 -5.1(14) . . . . ?
Fe0A N7 C29 C28 174.6(10) . . . . ?
Fe0A N7 C25 C26 -175.3(11) . . . . ?
Fe0A N9 N10 Fe0B 39.9(17) . . . 2_656 ?
Fe0A N9 N10 C38 -151.0(9) . . . . ?
Fe0A N9 C35 C34 -18.9(12) . . . . ?
Fe0A N9 C35 C36 156.4(8) . . . . ?
Fe0A N2 C10 C11 3.2(13) . . . . ?
Fe0A N2 C10 C9 -169.8(8) . . . . ?
Fe0A N2 C6 C5 -5.3(13) . . . . ?
Fe0A N2 C6 C7 172.2(9) . . . . ?
Fe0A N1 C1 C2 -168.4(10) . . . . ?
Fe0A N1 C5 C6 -8.8(13) . . . . ?
Fe0A N1 C5 C4 171.9(10) . . . . ?
Fe0A N8 C34 C35 2.1(14) . . . . ?
Fe0A N8 C34 C33 -174.0(9) . . . . ?
Fe0A N8 C30 C29 -0.9(14) . . . . ?
Fe0A N8 C30 C31 173.3(9) . . . . ?
Fe0B N11 C39 C38 -18.9(15) 2_656 . . . ?
Fe0B N11 C39 C40 160.3(10) 2_656 . . . ?
Fe0B N11 C43 C44 23.3(15) 2_656 . . . ?
Fe0B N11 C43 C42 -159.3(11) 2_656 . . . ?
Fe0B N5 C15 C14 -12.6(13) . . . . ?
Fe0B N5 C15 C16 164.3(10) . . . . ?
Fe0B N5 C19 C18 -165.2(10) . . . . ?
Fe0B N5 C19 C20 13.7(15) . . . . ?
Fe0B N10 C38 C39 -7.0(15) 2_656 . . . ?
Fe0B N10 C38 C36 173.9(9) 2_656 . . . ?
Fe0B N4 C14 C15 -5.7(13) . . . . ?
Fe0B N4 C14 C12 172.7(7) . . . . ?
Fe0B N6 C24 C23 178.1(11) . . . . ?
Fe0B N6 C20 C19 -2.1(14) . . . . ?
Fe0B N6 C20 C21 179.4(9) . . . . ?
Fe0B N12 C44 C43 -2.4(15) 2_656 . . . ?
Fe0B N12 C44 C45 -179.9(11) 2_656 . . . ?
Fe0B N12 C48 C47 177.0(10) 2_656 . . . ?
N3 Fe0A N2 C10 -10.4(9) . . . . ?
N3 Fe0A N2 C6 178.7(9) . . . . ?
N3 Fe0A N8 C34 -107.2(9) . . . . ?
N3 Fe0A N8 C30 82.7(9) . . . . ?
N3 N4 C14 C15 -177.4(10) . . . . ?
N3 N4 C14 C12 0.9(13) . . . . ?
N3 C11 C12 C14 4.2(13) . . . . ?
N3 C11 C12 C13 -175.1(12) . . . . ?
N3 C11 C10 N2 10.2(15) . . . . ?
N3 C11 C10 C9 -177.6(12) . . . . ?
N7 Fe0A N2 C10 75.8(9) . . . . ?
N7 Fe0A N2 C6 -95.1(9) . . . . ?
N7 Fe0A N8 C34 168.6(9) . . . . ?
N7 Fe0A N8 C30 -1.5(9) . . . . ?
N7 C29 C30 N8 3.8(16) . . . . ?
N7 C29 C30 C31 -170.0(12) . . . . ?
N7 C29 C28 C27 3(2) . . . . ?
N7 C25 C26 C27 0(2) . . . . ?
N11 C39 C40 C41 1(2) . . . . ?
N11 C43 C44 N12 -12.2(17) . . . . ?
N11 C43 C44 C45 165.2(13) . . . . ?
N11 C43 C42 C41 -1(2) . . . . ?
N9 Fe0A N2 C10 -107.3(9) . . . . ?
N9 Fe0A N2 C6 81.8(9) . . . . ?
N9 Fe0A N8 C34 -9.9(9) . . . . ?
N9 Fe0A N8 C30 -180.0(10) . . . . ?
N9 N10 C38 C39 -179.0(11) . . . . ?
N9 N10 C38 C36 2.0(14) . . . . ?
N9 C35 C34 N8 11.6(15) . . . . ?
N9 C35 C34 C33 -172.7(12) . . . . ?
N9 C35 C36 C38 3.2(14) . . . . ?
N9 C35 C36 C37 -173.6(13) . . . . ?
N5 C15 C14 N4 12.2(16) . . . . ?
N5 C15 C14 C12 -165.7(12) . . . . ?
N5 C15 C16 C17 3.5(19) . . . . ?
N5 C19 C18 C17 0(2) . . . . ?
N5 C19 C20 N6 -6.4(16) . . . . ?
N5 C19 C20 C21 172.0(12) . . . . ?
N2 C10 C9 C8 -1.6(18) . . . . ?
N2 C6 C7 C8 -3.0(19) . . . . ?
N1 Fe0A N2 C10 171.4(9) . . . . ?
N1 Fe0A N2 C6 0.5(8) . . . . ?
N1 Fe0A N8 C34 73.4(9) . . . . ?
N1 Fe0A N8 C30 -96.7(9) . . . . ?
N1 C1 C2 C3 -3(2) . . . . ?
N1 C5 C6 N2 8.9(15) . . . . ?
N1 C5 C6 C7 -168.4(12) . . . . ?
N1 C5 C4 C3 -2(2) . . . . ?
N8 C34 C33 C32 2.6(19) . . . . ?
N8 C30 C31 C32 -1.4(19) . . . . ?
N10 N9 C35 C34 -177.5(10) . . . . ?
N10 N9 C35 C36 -2.2(13) . . . . ?
N10 C38 C39 N11 17.0(18) . . . . ?
N10 C38 C39 C40 -162.1(13) . . . . ?
N10 C38 C36 C35 -3.2(15) . . . . ?
N10 C38 C36 C37 173.5(13) . . . . ?
N4 N3 C11 C12 -3.8(13) . . . . ?
N4 N3 C11 C10 178.6(10) . . . . ?
N4 C14 C12 C11 -3.1(13) . . . . ?
N4 C14 C12 C13 176.2(12) . . . . ?
N6 C24 C23 C22 1(2) . . . . ?
N6 C20 C21 C22 3(2) . . . . ?
C11 N3 N4 Fe0B -167.0(8) . . . . ?
C11 N3 N4 C14 1.8(12) . . . . ?
C11 C10 C9 C8 -173.2(13) . . . . ?
N12 C44 C45 C46 3(2) . . . . ?
N12 C48 C47 C46 1(2) . . . . ?
C35 N9 N10 Fe0B -169.0(8) . . . 2_656 ?
C35 N9 N10 C38 0.2(12) . . . . ?
C35 C34 C33 C32 -172.8(13) . . . . ?
C15 N5 C19 C18 4.7(19) . . . . ?
C15 N5 C19 C20 -176.4(11) . . . . ?
C15 C14 C12 C11 174.9(12) . . . . ?
C15 C14 C12 C13 -6(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C14 C15 C16 C17 180.0(12) . . . . ?
C34 N8 C30 C29 -170.7(11) . . . . ?
C34 N8 C30 C31 3.5(18) . . . . ?
C34 C35 C36 C38 176.9(14) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C34 C33 C32 C31 -1(2) . . . . ?
C29 N7 C25 C26 0.1(19) . . . . ?
C29 C30 C31 C32 171.9(12) . . . . ?
C29 C28 C27 C26 -3(2) . . . . ?
C12 C11 C10 N2 -166.5(13) . . . . ?
C12 C11 C10 C9 6(2) . . . . ?
C1 N1 C5 C6 178.0(11) . . . . ?
C1 N1 C5 C4 -1.2(18) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C10 N2 C6 C5 -176.0(10) . . . . ?
C10 N2 C6 C7 1.5(17) . . . . ?
C10 C11 C12 C14 -179.0(14) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C10 C9 C8 C7 0(2) . . . . ?
C5 N1 C1 C2 3.8(19) . . . . ?
C5 C6 C7 C8 174.1(12) . . . . ?
C5 C4 C3 C2 2(2) . . . . ?
C38 C39 C40 C41 180.0(15) . . . . ?
C39 N11 C43 C44 -176.1(11) . . . . ?
C39 N11 C43 C42 1(2) . . . . ?
C39 C38 C36 C35 178.0(14) . . . . ?
C39 C38 C36 C37 -5(3) . . . . ?
C39 C40 C41 C42 -1(3) . . . . ?
C19 N5 C15 C14 176.8(10) . . . . ?
C19 N5 C15 C16 -6.3(18) . . . . ?
C19 C18 C17 C16 -3(2) . . . . ?
C19 C20 C21 C22 -175.4(13) . . . . ?
C36 C35 C34 N8 -161.9(14) . . . . ?
C36 C35 C34 C33 14(2) . . . . ?
C36 C38 C39 N11 -164.2(14) . . . . ?
C36 C38 C39 C40 17(3) . . . . ?
C6 N2 C10 C11 173.9(10) . . . . ?
C6 N2 C10 C9 0.9(17) . . . . ?
C6 C5 C4 C3 179.2(13) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C30 N8 C34 C35 172.0(11) . . . . ?
C30 N8 C34 C33 -4.1(18) . . . . ?
C30 C29 C28 C27 -177.7(14) . . . . ?
C33 C32 C31 C30 0(2) . . . . ?
C43 N11 C39 C38 179.6(12) . . . . ?
C43 N11 C39 C40 -1(2) . . . . ?
C43 C44 C45 C46 -174.1(15) . . . . ?
C43 C42 C41 C40 1(3) . . . . ?
C25 N7 C29 C30 179.0(11) . . . . ?
C25 N7 C29 C28 -1.4(18) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C28 C29 C30 N8 -175.8(12) . . . . ?
C28 C29 C30 C31 10(2) . . . . ?
C44 N12 C48 C47 3(2) . . . . ?
C44 C43 C42 C41 176.0(15) . . . . ?
C44 C45 C46 C47 1(3) . . . . ?
C18 C19 C20 N6 172.4(12) . . . . ?
C18 C19 C20 C21 -9(2) . . . . ?
C16 C15 C14 N4 -164.6(12) . . . . ?
C16 C15 C14 C12 18(2) . . . . ?
C48 N12 C44 C43 172.8(12) . . . . ?
C48 N12 C44 C45 -5(2) . . . . ?
C48 C47 C46 C45 -3(2) . . . . ?
C24 N6 C20 C19 175.0(12) . . . . ?
C24 N6 C20 C21 -3.6(18) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C4 C5 C6 N2 -171.8(12) . . . . ?
C4 C5 C6 C7 11(2) . . . . ?
C20 N6 C24 C23 1(2) . . . . ?
C20 C19 C18 C17 -178.9(13) . . . . ?
C23 C22 C21 C20 0(2) . . . . ?
C42 C43 C44 N12 170.6(14) . . . . ?
C42 C43 C44 C45 -12(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_800ns
_database_code_depnum_ccdc_archive 'CCDC 2195581'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_800ns           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_800ns           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.923 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_800ns           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.98 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_800ns           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02034 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_800ns           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.521        415 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form


_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5058
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.493
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4168
_reflns_number_total             5058
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.1163
_refine_ls_restrained_S_all      1.313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1274P)²+43.2915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2720
_refine_ls_wR_factor_ref         0.2920
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46880(6) 0.42501(12) 0.83368(7) 0.0691(6) Uani 1 1 d . . . . .
Fe0B Fe 0.37805(6) 0.43122(13) 0.64326(7) 0.0740(6) Uani 1 1 d . . . . .
N3 N 0.4505(3) 0.3274(7) 0.7687(4) 0.072(2) Uani 1 1 d . U . . .
N7 N 0.4101(3) 0.3661(8) 0.8352(4) 0.073(2) Uani 1 1 d . U . . .
N11 N 0.6511(3) 0.5807(8) 0.8581(4) 0.077(3) Uani 1 1 d . U . . .
N9 N 0.5119(3) 0.5255(7) 0.8215(4) 0.068(2) Uani 1 1 d . U . . .
N5 N 0.3595(3) 0.2840(8) 0.6010(4) 0.074(2) Uani 1 1 d . U . . .
N2 N 0.5117(3) 0.3113(7) 0.8743(4) 0.070(2) Uani 1 1 d . U . . .
N1 N 0.5035(3) 0.4832(8) 0.9123(4) 0.075(3) Uani 1 1 d . U . . .
N8 N 0.4220(3) 0.5361(8) 0.7995(4) 0.073(3) Uani 1 1 d . U . . .
N10 N 0.5615(3) 0.5333(7) 0.8405(4) 0.067(2) Uani 1 1 d . U . . .
N4 N 0.4156(3) 0.3241(7) 0.7129(4) 0.069(2) Uani 1 1 d . U . . .
N6 N 0.3377(4) 0.4575(8) 0.5435(4) 0.084(3) Uani 1 1 d . U . . .
C11 C 0.4670(4) 0.2273(9) 0.7871(5) 0.073(3) Uani 1 1 d . U . . .
N12 N 0.6949(4) 0.4100(8) 0.8557(4) 0.081(3) Uani 1 1 d . U . . .
F1 F 0.3510(3) -0.0021(9) 0.7879(4) 0.151(4) Uani 1 1 d . . . . .
C35 C 0.4916(4) 0.6255(9) 0.8101(5) 0.069(3) Uani 1 1 d . U . . .
F2 F 0.3191(4) 0.0780(9) 0.7043(5) 0.151(4) Uani 1 1 d . . . . .
F4 F 0.2733(4) 0.0681(7) 0.7449(5) 0.144(4) Uani 1 1 d . . . . .
C15 C 0.3732(4) 0.1997(10) 0.6355(5) 0.077(3) Uani 1 1 d . U . . .
C14 C 0.4083(4) 0.2232(9) 0.6959(6) 0.074(3) Uani 1 1 d . U . . .
C34 C 0.4395(4) 0.6282(10) 0.7918(5) 0.075(3) Uani 1 1 d . U . . .
C29 C 0.3671(4) 0.4260(10) 0.8104(5) 0.077(3) Uani 1 1 d . U . . .
C12 C 0.4386(4) 0.1578(9) 0.7417(6) 0.074(3) Uani 1 1 d . U . . .
C1 C 0.4989(5) 0.5799(11) 0.9289(6) 0.088(4) Uani 1 1 d . U . . .
H1 H 0.472904 0.622433 0.902394 0.106 Uiso 1 1 calc R . . . .
C10 C 0.5055(4) 0.2197(10) 0.8469(6) 0.079(3) Uani 1 1 d . U . . .
C5 C 0.5415(4) 0.4223(11) 0.9533(6) 0.085(3) Uani 1 1 d . U . . .
F3 F 0.2874(4) -0.0746(7) 0.7102(5) 0.146(4) Uani 1 1 d . . . . .
C38 C 0.5720(4) 0.6375(9) 0.8410(5) 0.077(3) Uani 1 1 d . U . . .
C39 C 0.6234(4) 0.6642(10) 0.8594(5) 0.083(3) Uani 1 1 d . U . . .
C19 C 0.3290(5) 0.2720(10) 0.5443(6) 0.082(3) Uani 1 1 d . U . . .
C36 C 0.5300(5) 0.6975(9) 0.8245(5) 0.080(3) Uani 1 1 d . U . . .
C6 C 0.5426(4) 0.3186(9) 0.9312(5) 0.074(3) Uani 1 1 d . U . . .
C30 C 0.3757(4) 0.5269(11) 0.7914(5) 0.079(3) Uani 1 1 d . U . . .
C9 C 0.5313(5) 0.1303(10) 0.8788(6) 0.087(3) Uani 1 1 d . U . . .
H9 H 0.526673 0.066160 0.860782 0.104 Uiso 1 1 calc R . . . .
C7 C 0.5708(5) 0.2345(11) 0.9647(6) 0.094(4) Uani 1 1 d . U . . .
H7 H 0.593409 0.241648 1.003941 0.113 Uiso 1 1 calc R . . . .
C33 C 0.4062(5) 0.7151(10) 0.7717(5) 0.086(3) Uani 1 1 d . U . . .
H33 H 0.416734 0.778823 0.765218 0.103 Uiso 1 1 calc R . . . .
C43 C 0.7005(5) 0.5942(10) 0.8740(6) 0.084(4) Uani 1 1 d . U . . .
C25 C 0.4063(5) 0.2734(10) 0.8554(5) 0.084(3) Uani 1 1 d . U . . .
H25 H 0.434910 0.231392 0.873529 0.100 Uiso 1 1 calc R . . . .
C28 C 0.3227(5) 0.3906(11) 0.8043(6) 0.086(3) Uani 1 1 d . U . . .
H28 H 0.293657 0.431294 0.785242 0.104 Uiso 1 1 calc R . . . .
C44 C 0.7226(5) 0.4965(10) 0.8660(6) 0.084(3) Uani 1 1 d . U . . .
C32 C 0.3576(5) 0.7035(10) 0.7620(5) 0.084(3) Uani 1 1 d . U . . .
H32 H 0.335671 0.760124 0.748515 0.100 Uiso 1 1 calc R . . . .
C31 C 0.3416(5) 0.6110(11) 0.7716(5) 0.086(4) Uani 1 1 d . U . . .
H31 H 0.309190 0.603787 0.765416 0.104 Uiso 1 1 calc R . . . .
C18 C 0.3084(5) 0.1754(11) 0.5186(7) 0.095(4) Uani 1 1 d . U . . .
H18 H 0.287616 0.168898 0.478984 0.114 Uiso 1 1 calc R . . . .
C16 C 0.3522(5) 0.0988(11) 0.6121(7) 0.093(4) Uani 1 1 d . U . . .
H16 H 0.360131 0.040551 0.635637 0.112 Uiso 1 1 calc R . . . .
C48 C 0.7113(5) 0.3255(11) 0.8418(6) 0.090(4) Uani 1 1 d . U . . .
H48 H 0.692174 0.264801 0.832356 0.108 Uiso 1 1 calc R . . . .
C24 C 0.3334(5) 0.5491(11) 0.5163(6) 0.096(4) Uani 1 1 d . U . . .
H24 H 0.346650 0.609101 0.538324 0.116 Uiso 1 1 calc R . . . .
C4 C 0.5737(5) 0.4581(11) 1.0089(6) 0.091(4) Uani 1 1 d . U . . .
H4 H 0.598686 0.414842 1.036319 0.109 Uiso 1 1 calc R . . . .
C2 C 0.5312(5) 0.6185(12) 0.9838(6) 0.094(4) Uani 1 1 d . U . . .
H2 H 0.527239 0.685932 0.993380 0.113 Uiso 1 1 calc R . . . .
C8 C 0.5638(5) 0.1404(11) 0.9376(6) 0.090(4) Uani 1 1 d . U . . .
H8 H 0.581298 0.082087 0.959082 0.108 Uiso 1 1 calc R . . . .
C20 C 0.3196(4) 0.3677(11) 0.5121(6) 0.086(4) Uani 1 1 d . U . . .
C3 C 0.5682(5) 0.5569(12) 1.0227(6) 0.099(4) Uani 1 1 d . U . . .
H3 H 0.590300 0.582121 1.059484 0.119 Uiso 1 1 calc R . . . .
C26 C 0.3618(5) 0.2356(11) 0.8511(6) 0.093(4) Uani 1 1 d . U . . .
H26 H 0.360659 0.170262 0.865212 0.112 Uiso 1 1 calc R . . . .
C13 C 0.4410(5) 0.0420(9) 0.7443(7) 0.102(5) Uani 1 1 d . U . . .
H13A H 0.470179 0.020371 0.779860 0.154 Uiso 1 1 calc GR . . . .
H13B H 0.443186 0.015541 0.712772 0.154 Uiso 1 1 calc GR . . . .
H13C H 0.411040 0.015152 0.742096 0.154 Uiso 1 1 calc GR . . . .
C37 C 0.5261(5) 0.8158(9) 0.8250(7) 0.109(5) Uani 1 1 d . U . . .
H37A H 0.491129 0.835904 0.804311 0.163 Uiso 1 1 calc GR . . . .
H37B H 0.542783 0.846214 0.807045 0.163 Uiso 1 1 calc GR . . . .
H37C H 0.541875 0.839865 0.863931 0.163 Uiso 1 1 calc GR . . . .
C27 C 0.3211(5) 0.2981(11) 0.8256(7) 0.098(4) Uani 1 1 d . U . . .
H27 H 0.291227 0.276470 0.822858 0.117 Uiso 1 1 calc R . . . .
C23 C 0.3104(5) 0.5567(12) 0.4579(6) 0.100(4) Uani 1 1 d . U . . .
H23 H 0.308703 0.620577 0.440847 0.120 Uiso 1 1 calc R . . . .
C47 C 0.7552(5) 0.3237(11) 0.8406(6) 0.095(4) Uani 1 1 d . U . . .
H47 H 0.765022 0.262877 0.830442 0.113 Uiso 1 1 calc R . . . .
C42 C 0.7236(6) 0.6898(12) 0.8924(7) 0.111(5) Uani 1 1 d . U . . .
H42 H 0.757286 0.698627 0.903561 0.134 Uiso 1 1 calc R . . . .
C22 C 0.2897(5) 0.4688(12) 0.4247(6) 0.097(4) Uani 1 1 d . U . . .
H22 H 0.273120 0.472497 0.384908 0.116 Uiso 1 1 calc R . . . .
C17 C 0.3200(5) 0.0922(12) 0.5537(7) 0.101(4) Uani 1 1 d . U . . .
H17 H 0.305681 0.027919 0.537712 0.121 Uiso 1 1 calc R . . . .
C40 C 0.6465(5) 0.7615(11) 0.8778(6) 0.098(4) Uani 1 1 d . U . . .
H40 H 0.628403 0.818398 0.878901 0.118 Uiso 1 1 calc R . . . .
C21 C 0.2941(5) 0.3755(12) 0.4517(6) 0.100(4) Uani 1 1 d . U . . .
H21 H 0.279927 0.315871 0.429629 0.119 Uiso 1 1 calc R . . . .
C45 C 0.7674(5) 0.4967(13) 0.8665(7) 0.108(5) Uani 1 1 d . U . . .
H45 H 0.786157 0.557903 0.875562 0.130 Uiso 1 1 calc R . . . .
C46 C 0.7843(5) 0.4113(13) 0.8542(7) 0.106(5) Uani 1 1 d . U . . .
H46 H 0.814632 0.411203 0.854952 0.127 Uiso 1 1 calc R . . . .
C41 C 0.6960(6) 0.7721(11) 0.8941(7) 0.113(5) Uani 1 1 d . U . . .
H41 H 0.711490 0.836794 0.906666 0.136 Uiso 1 1 calc R . . . .
B1 B 0.3088(7) 0.0169(17) 0.7373(8) 0.105(6) Uani 1 1 d . . . . .
C49 C 0.4272(9) -0.152(2) 0.9058(11) 0.158(7) Uani 1 1 d . U . . .
N13 N 0.4076(8) -0.2272(17) 0.9022(9) 0.167(7) Uani 1 1 d . U . . .
C50 C 0.4500(7) -0.0485(18) 0.9108(9) 0.161(7) Uani 1 1 d . U . . .
H50A H 0.423920 0.000325 0.886793 0.241 Uiso 1 1 calc GR . . . .
H50B H 0.474080 -0.052925 0.898787 0.241 Uiso 1 1 calc GR . . . .
H50C H 0.466639 -0.025588 0.949976 0.241 Uiso 1 1 calc GR . . . .
F6 F 0.9122(17) 0.606(4) 0.9814(17) 0.231(16) Uani 0.36(2) 1 d D U P A 1
F7 F 0.8469(16) 0.704(4) 0.9473(17) 0.229(17) Uani 0.36(2) 1 d D U P A 1
F8 F 0.8551(15) 0.583(4) 1.0062(18) 0.230(17) Uani 0.36(2) 1 d D U P A 1
F5 F 0.9061(16) 0.717(4) 1.0379(15) 0.230(16) Uani 0.36(2) 1 d D U P A 1
B2 B 0.8806(12) 0.651(3) 0.9941(12) 0.229(16) Uani 0.36(2) 1 d D U P A 1
B3 B 0.8866(7) 0.6262(14) 0.9991(8) 0.148(9) Uani 0.64(2) 1 d D U P A 2
F12 F 0.9354(6) 0.6481(14) 1.0206(11) 0.196(10) Uani 0.64(2) 1 d D U P A 2
F9 F 0.8590(8) 0.7114(16) 0.9764(10) 0.177(9) Uani 0.64(2) 1 d D U P A 2
F10 F 0.8744(7) 0.5471(13) 0.9619(7) 0.163(9) Uani 0.64(2) 1 d D U P A 2
F11 F 0.8842(9) 0.5924(13) 1.0440(8) 0.157(7) Uani 0.64(2) 1 d D U P A 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
Fe0A N3 1.996(10) . ?
Fe0A N7 1.988(9) . ?
Fe0A N9 2.003(9) . ?
Fe0A N2 1.894(9) . ?
Fe0A N1 1.976(10) . ?
Fe0A N8 1.896(9) . ?
Fe0B N11 2.110(9) 2_656 ?
Fe0B N5 2.129(10) . ?
Fe0B N10 2.133(9) 2_656 ?
Fe0B N4 2.131(10) . ?
Fe0B N6 2.353(11) . ?
Fe0B N12 2.289(10) 2_656 ?
N3 N4 1.332(12) . ?
N3 C11 1.377(14) . ?
N7 C29 1.372(14) . ?
N7 C25 1.342(15) . ?
N11 C39 1.384(15) . ?
N11 C43 1.368(15) . ?
N9 N10 1.346(12) . ?
N9 C35 1.390(14) . ?
N5 C15 1.347(15) . ?
N5 C19 1.336(15) . ?
N2 C10 1.351(15) . ?
N2 C6 1.336(14) . ?
N1 C1 1.353(15) . ?
N1 C5 1.368(15) . ?
N8 C34 1.361(15) . ?
N8 C30 1.337(14) . ?
N10 C38 1.373(14) . ?
N4 C14 1.353(14) . ?
N6 C24 1.357(16) . ?
N6 C20 1.369(15) . ?
C11 C12 1.401(16) . ?
C11 C10 1.438(17) . ?
N12 C44 1.340(15) . ?
N12 C48 1.334(16) . ?
F1 B1 1.339(19) . ?
C35 C34 1.419(15) . ?
C35 C36 1.391(15) . ?
F2 B1 1.35(2) . ?
F4 B1 1.39(2) . ?
C15 C14 1.458(17) . ?
C15 C16 1.439(17) . ?
C14 C12 1.387(16) . ?
C34 C33 1.420(16) . ?
C29 C30 1.468(17) . ?
C29 C28 1.375(17) . ?
C12 C13 1.487(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(18) . ?
C10 C9 1.409(17) . ?
C5 C6 1.467(18) . ?
C5 C4 1.390(18) . ?
F3 B1 1.36(2) . ?
C38 C39 1.439(16) . ?
C38 C36 1.370(16) . ?
C39 C40 1.396(17) . ?
C19 C18 1.402(17) . ?
C19 C20 1.448(18) . ?
C36 C37 1.522(17) . ?
C6 C7 1.388(16) . ?
C30 C31 1.406(17) . ?
C9 H9 0.9300 . ?
C9 C8 1.386(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(19) . ?
C33 H33 0.9300 . ?
C33 C32 1.393(17) . ?
C43 C44 1.495(17) . ?
C43 C42 1.376(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.405(17) . ?
C28 H28 0.9300 . ?
C28 C27 1.333(17) . ?
C44 C45 1.381(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.365(17) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.352(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(19) . ?
C48 H48 0.9300 . ?
C48 C47 1.376(18) . ?
C24 H24 0.9300 . ?
C24 C23 1.368(19) . ?
C4 H4 0.9300 . ?
C4 C3 1.357(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.340(19) . ?
C8 H8 0.9300 . ?
C20 C21 1.410(18) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.344(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.378(18) . ?
C47 H47 0.9300 . ?
C47 C46 1.364(18) . ?
C42 H42 0.9300 . ?
C42 C41 1.37(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.373(19) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.362(19) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.33(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.11(3) . ?
C49 C50 1.48(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.33(3) . ?
F7 B2 1.33(3) . ?
F8 B2 1.33(3) . ?
F5 B2 1.33(3) . ?
B3 F12 1.337(16) . ?
B3 F9 1.325(16) . ?
B3 F10 1.341(16) . ?
B3 F11 1.338(16) . ?

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
N3 Fe0A N9 99.3(4) . . ?
N7 Fe0A N3 86.5(4) . . ?
N7 Fe0A N9 160.5(4) . . ?
N2 Fe0A N3 80.0(4) . . ?
N2 Fe0A N7 93.8(4) . . ?
N2 Fe0A N9 105.5(4) . . ?
N2 Fe0A N1 80.5(4) . . ?
N2 Fe0A N8 172.0(4) . . ?
N1 Fe0A N3 160.4(4) . . ?
N1 Fe0A N7 96.2(4) . . ?
N1 Fe0A N9 84.5(4) . . ?
N8 Fe0A N3 104.1(4) . . ?
N8 Fe0A N7 79.7(4) . . ?
N8 Fe0A N9 80.8(4) . . ?
N8 Fe0A N1 95.5(4) . . ?
N11 Fe0B N5 143.4(4) 2_656 . ?
N11 Fe0B N10 76.6(4) 2_656 2_656 ?
N11 Fe0B N4 129.2(4) 2_656 . ?
N11 Fe0B N6 83.3(4) 2_656 . ?
N11 Fe0B N12 72.1(4) 2_656 2_656 ?
N5 Fe0B N10 128.1(4) . 2_656 ?
N5 Fe0B N4 77.3(4) . . ?
N5 Fe0B N6 70.7(4) . . ?
N5 Fe0B N12 84.9(4) . 2_656 ?
N10 Fe0B N6 92.0(4) 2_656 . ?
N10 Fe0B N12 146.6(4) 2_656 2_656 ?
N4 Fe0B N10 101.3(3) . 2_656 ?
N4 Fe0B N6 146.8(4) . . ?
N4 Fe0B N12 89.9(4) . 2_656 ?
N12 Fe0B N6 95.5(4) 2_656 . ?
N4 N3 Fe0A 136.2(7) . . ?
N4 N3 C11 108.3(9) . . ?
C11 N3 Fe0A 112.4(8) . . ?
C29 N7 Fe0A 116.1(8) . . ?
C25 N7 Fe0A 128.5(8) . . ?
C25 N7 C29 115.4(10) . . ?
C39 N11 Fe0B 115.9(8) . 2_656 ?
C43 N11 Fe0B 121.2(8) . 2_656 ?
C43 N11 C39 120.1(10) . . ?
N10 N9 Fe0A 135.2(7) . . ?
N10 N9 C35 108.0(8) . . ?
C35 N9 Fe0A 111.6(7) . . ?
C15 N5 Fe0B 115.8(8) . . ?
C19 N5 Fe0B 123.9(9) . . ?
C19 N5 C15 119.4(11) . . ?
C10 N2 Fe0A 119.4(8) . . ?
C6 N2 Fe0A 119.1(8) . . ?
C6 N2 C10 120.9(10) . . ?
C1 N1 Fe0A 128.1(9) . . ?
C1 N1 C5 116.3(11) . . ?
C5 N1 Fe0A 115.0(9) . . ?
C34 N8 Fe0A 117.6(7) . . ?
C30 N8 Fe0A 119.7(9) . . ?
C30 N8 C34 122.1(10) . . ?
N9 N10 Fe0B 137.5(7) . 2_656 ?
N9 N10 C38 107.0(9) . . ?
C38 N10 Fe0B 114.7(7) . 2_656 ?
N3 N4 Fe0B 137.7(7) . . ?
N3 N4 C14 108.2(9) . . ?
C14 N4 Fe0B 113.3(8) . . ?
C24 N6 Fe0B 126.6(9) . . ?
C24 N6 C20 119.6(12) . . ?
C20 N6 Fe0B 113.7(9) . . ?
N3 C11 C12 109.1(10) . . ?
N3 C11 C10 114.0(11) . . ?
C12 C11 C10 136.7(12) . . ?
C44 N12 Fe0B 115.3(9) . 2_656 ?
C48 N12 Fe0B 128.7(9) . 2_656 ?
C48 N12 C44 115.7(11) . . ?
N9 C35 C34 113.6(10) . . ?
N9 C35 C36 109.2(10) . . ?
C36 C35 C34 137.0(12) . . ?
N5 C15 C14 113.7(10) . . ?
N5 C15 C16 120.4(12) . . ?
C16 C15 C14 125.8(13) . . ?
N4 C14 C15 118.5(11) . . ?
N4 C14 C12 110.9(11) . . ?
C12 C14 C15 130.6(11) . . ?
N8 C34 C35 113.4(10) . . ?
N8 C34 C33 118.1(11) . . ?
C33 C34 C35 128.3(12) . . ?
N7 C29 C30 111.2(10) . . ?
N7 C29 C28 121.9(12) . . ?
C28 C29 C30 127.0(12) . . ?
C11 C12 C13 126.8(12) . . ?
C14 C12 C11 103.3(10) . . ?
C14 C12 C13 129.8(12) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(13) . . ?
C2 C1 H1 118.4 . . ?
N2 C10 C11 111.4(10) . . ?
N2 C10 C9 119.6(12) . . ?
C9 C10 C11 128.6(12) . . ?
N1 C5 C6 112.1(11) . . ?
N1 C5 C4 121.8(13) . . ?
C4 C5 C6 126.1(13) . . ?
N10 C38 C39 116.6(11) . . ?
C36 C38 N10 111.3(10) . . ?
C36 C38 C39 132.1(12) . . ?
N11 C39 C38 113.3(11) . . ?
N11 C39 C40 119.4(12) . . ?
C40 C39 C38 127.3(13) . . ?
N5 C19 C18 122.9(13) . . ?
N5 C19 C20 113.7(11) . . ?
C18 C19 C20 123.3(13) . . ?
C35 C36 C37 127.1(12) . . ?
C38 C36 C35 104.3(10) . . ?
C38 C36 C37 128.5(11) . . ?
N2 C6 C5 112.5(10) . . ?
N2 C6 C7 122.3(13) . . ?
C7 C6 C5 125.1(13) . . ?
N8 C30 C29 113.2(10) . . ?
N8 C30 C31 121.5(13) . . ?
C31 C30 C29 125.0(12) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.4(13) . . ?
C8 C9 H9 120.8 . . ?
C6 C7 H7 121.3 . . ?
C8 C7 C6 117.4(13) . . ?
C8 C7 H7 121.3 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 119.1(12) . . ?
C32 C33 H33 120.5 . . ?
N11 C43 C44 111.7(10) . . ?
N11 C43 C42 120.7(13) . . ?
C42 C43 C44 127.6(12) . . ?
N7 C25 H25 117.9 . . ?
N7 C25 C26 124.3(12) . . ?
C26 C25 H25 117.9 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(13) . . ?
C27 C28 H28 119.9 . . ?
N12 C44 C43 115.6(11) . . ?
N12 C44 C45 122.3(13) . . ?
C45 C44 C43 122.0(13) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.5(12) . . ?
C31 C32 H32 119.3 . . ?
C30 C31 H31 121.2 . . ?
C32 C31 C30 117.6(12) . . ?
C32 C31 H31 121.2 . . ?
C19 C18 H18 121.3 . . ?
C17 C18 C19 117.3(14) . . ?
C17 C18 H18 121.3 . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.2(14) . . ?
C17 C16 H16 121.4 . . ?
N12 C48 H48 118.4 . . ?
N12 C48 C47 123.2(13) . . ?
C47 C48 H48 118.4 . . ?
N6 C24 H24 118.6 . . ?
N6 C24 C23 122.7(13) . . ?
C23 C24 H24 118.6 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(14) . . ?
C3 C4 H4 120.4 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(14) . . ?
C3 C2 H2 120.6 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.4(12) . . ?
C7 C8 H8 119.3 . . ?
N6 C20 C19 116.5(12) . . ?
N6 C20 C21 118.0(13) . . ?
C21 C20 C19 125.6(13) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.6(14) . . ?
C2 C3 H3 119.7 . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 116.9(13) . . ?
C27 C26 H26 121.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 121.2(13) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C24 C23 H23 120.4 . . ?
C24 C23 C22 119.3(15) . . ?
C22 C23 H23 120.4 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0(14) . . ?
C46 C47 H47 120.0 . . ?
C43 C42 H42 120.5 . . ?
C41 C42 C43 118.9(14) . . ?
C41 C42 H42 120.5 . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.6(13) . . ?
C21 C22 H22 120.7 . . ?
C18 C17 C16 122.5(14) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.1(14) . . ?
C41 C40 H40 120.4 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(13) . . ?
C22 C21 H21 119.1 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(15) . . ?
C46 C45 H45 119.3 . . ?
C47 C46 H46 121.4 . . ?
C45 C46 C47 117.2(14) . . ?
C45 C46 H46 121.4 . . ?
C42 C41 H41 119.1 . . ?
C40 C41 C42 121.8(13) . . ?
C40 C41 H41 119.1 . . ?
F1 B1 F2 110.5(14) . . ?
F1 B1 F4 110.9(17) . . ?
F1 B1 F3 109.9(17) . . ?
F2 B1 F4 107.8(17) . . ?
F2 B1 F3 110.9(17) . . ?
F3 B1 F4 106.7(13) . . ?
N13 C49 C50 175(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 107(2) . . ?
F6 B2 F8 112(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F7 107(2) . . ?
F5 B2 F7 110(2) . . ?
F5 B2 F8 110(2) . . ?
F12 B3 F10 107.4(16) . . ?
F12 B3 F11 104.8(17) . . ?
F9 B3 F12 109.9(16) . . ?
F9 B3 F10 114.3(19) . . ?
F9 B3 F11 111.3(17) . . ?
F11 B3 F10 108.6(16) . . ?

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
Fe0A N3 N4 Fe0B 36.3(16) . . . . ?
Fe0A N3 N4 C14 -155.2(9) . . . . ?
Fe0A N3 C11 C12 159.0(7) . . . . ?
Fe0A N3 C11 C10 -17.4(12) . . . . ?
Fe0A N7 C29 C30 -4.3(12) . . . . ?
Fe0A N7 C29 C28 174.5(9) . . . . ?
Fe0A N7 C25 C26 -175.5(10) . . . . ?
Fe0A N9 N10 Fe0B 40.1(16) . . . 2_656 ?
Fe0A N9 N10 C38 -151.2(9) . . . . ?
Fe0A N9 C35 C34 -19.0(12) . . . . ?
Fe0A N9 C35 C36 156.4(8) . . . . ?
Fe0A N2 C10 C11 3.7(13) . . . . ?
Fe0A N2 C10 C9 -169.6(8) . . . . ?
Fe0A N2 C6 C5 -5.3(13) . . . . ?
Fe0A N2 C6 C7 172.4(9) . . . . ?
Fe0A N1 C1 C2 -168.8(9) . . . . ?
Fe0A N1 C5 C6 -9.3(12) . . . . ?
Fe0A N1 C5 C4 171.5(10) . . . . ?
Fe0A N8 C34 C35 1.3(13) . . . . ?
Fe0A N8 C34 C33 -173.7(9) . . . . ?
Fe0A N8 C30 C29 -1.0(13) . . . . ?
Fe0A N8 C30 C31 173.4(9) . . . . ?
Fe0B N11 C39 C38 -19.2(14) 2_656 . . . ?
Fe0B N11 C39 C40 160.5(10) 2_656 . . . ?
Fe0B N11 C43 C44 23.2(15) 2_656 . . . ?
Fe0B N11 C43 C42 -159.2(11) 2_656 . . . ?
Fe0B N5 C15 C14 -13.2(12) . . . . ?
Fe0B N5 C15 C16 164.7(9) . . . . ?
Fe0B N5 C19 C18 -165.6(10) . . . . ?
Fe0B N5 C19 C20 14.7(15) . . . . ?
Fe0B N10 C38 C39 -7.7(14) 2_656 . . . ?
Fe0B N10 C38 C36 173.7(8) 2_656 . . . ?
Fe0B N4 C14 C15 -5.6(12) . . . . ?
Fe0B N4 C14 C12 172.2(7) . . . . ?
Fe0B N6 C24 C23 178.1(10) . . . . ?
Fe0B N6 C20 C19 -1.5(13) . . . . ?
Fe0B N6 C20 C21 179.1(9) . . . . ?
Fe0B N12 C44 C43 -2.5(14) 2_656 . . . ?
Fe0B N12 C44 C45 -179.6(11) 2_656 . . . ?
Fe0B N12 C48 C47 177.2(9) 2_656 . . . ?
N3 Fe0A N2 C10 -10.4(8) . . . . ?
N3 Fe0A N2 C6 178.8(9) . . . . ?
N3 Fe0A N8 C34 -106.7(9) . . . . ?
N3 Fe0A N8 C30 82.7(9) . . . . ?
N3 N4 C14 C15 -177.3(9) . . . . ?
N3 N4 C14 C12 0.5(12) . . . . ?
N3 C11 C12 C14 4.4(12) . . . . ?
N3 C11 C12 C13 -174.3(11) . . . . ?
N3 C11 C10 N2 9.5(14) . . . . ?
N3 C11 C10 C9 -178.0(11) . . . . ?
N7 Fe0A N2 C10 75.4(9) . . . . ?
N7 Fe0A N2 C6 -95.4(8) . . . . ?
N7 Fe0A N8 C34 169.6(9) . . . . ?
N7 Fe0A N8 C30 -1.1(8) . . . . ?
N7 C29 C30 N8 3.4(14) . . . . ?
N7 C29 C30 C31 -170.8(11) . . . . ?
N7 C29 C28 C27 4(2) . . . . ?
N7 C25 C26 C27 -1(2) . . . . ?
N11 C39 C40 C41 0(2) . . . . ?
N11 C43 C44 N12 -12.0(17) . . . . ?
N11 C43 C44 C45 165.0(13) . . . . ?
N11 C43 C42 C41 -1(2) . . . . ?
N9 Fe0A N2 C10 -107.4(9) . . . . ?
N9 Fe0A N2 C6 81.8(9) . . . . ?
N9 Fe0A N8 C34 -9.3(8) . . . . ?
N9 Fe0A N8 C30 -179.9(9) . . . . ?
N9 N10 C38 C39 -179.3(10) . . . . ?
N9 N10 C38 C36 2.1(14) . . . . ?
N9 C35 C34 N8 12.1(15) . . . . ?
N9 C35 C34 C33 -173.6(11) . . . . ?
N9 C35 C36 C38 3.4(13) . . . . ?
N9 C35 C36 C37 -173.1(12) . . . . ?
N5 C15 C14 N4 12.7(15) . . . . ?
N5 C15 C14 C12 -164.6(11) . . . . ?
N5 C15 C16 C17 2.9(18) . . . . ?
N5 C19 C18 C17 1(2) . . . . ?
N5 C19 C20 N6 -7.4(16) . . . . ?
N5 C19 C20 C21 171.9(12) . . . . ?
N2 C10 C9 C8 -2.1(17) . . . . ?
N2 C6 C7 C8 -3.3(18) . . . . ?
N1 Fe0A N2 C10 171.1(9) . . . . ?
N1 Fe0A N2 C6 0.3(8) . . . . ?
N1 Fe0A N8 C34 74.2(9) . . . . ?
N1 Fe0A N8 C30 -96.5(9) . . . . ?
N1 C1 C2 C3 -1(2) . . . . ?
N1 C5 C6 N2 9.3(14) . . . . ?
N1 C5 C6 C7 -168.3(11) . . . . ?
N1 C5 C4 C3 -2(2) . . . . ?
N8 C34 C33 C32 1.4(18) . . . . ?
N8 C30 C31 C32 -1.2(18) . . . . ?
N10 N9 C35 C34 -177.7(9) . . . . ?
N10 N9 C35 C36 -2.3(12) . . . . ?
N10 C38 C39 N11 17.5(16) . . . . ?
N10 C38 C39 C40 -162.1(13) . . . . ?
N10 C38 C36 C35 -3.4(14) . . . . ?
N10 C38 C36 C37 173.0(13) . . . . ?
N4 N3 C11 C12 -4.3(12) . . . . ?
N4 N3 C11 C10 179.2(9) . . . . ?
N4 C14 C12 C11 -3.1(12) . . . . ?
N4 C14 C12 C13 175.6(11) . . . . ?
N6 C24 C23 C22 1(2) . . . . ?
N6 C20 C21 C22 4(2) . . . . ?
C11 N3 N4 Fe0B -166.2(8) . . . . ?
C11 N3 N4 C14 2.3(12) . . . . ?
C11 C10 C9 C8 -174.1(12) . . . . ?
N12 C44 C45 C46 3(2) . . . . ?
N12 C48 C47 C46 0(2) . . . . ?
C35 N9 N10 Fe0B -168.6(8) . . . 2_656 ?
C35 N9 N10 C38 0.1(12) . . . . ?
C35 C34 C33 C32 -172.7(12) . . . . ?
C15 N5 C19 C18 3.0(18) . . . . ?
C15 N5 C19 C20 -176.7(10) . . . . ?
C15 C14 C12 C11 174.4(12) . . . . ?
C15 C14 C12 C13 -7(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C14 C15 C16 C17 -179.4(12) . . . . ?
C34 N8 C30 C29 -171.2(10) . . . . ?
C34 N8 C30 C31 3.2(17) . . . . ?
C34 C35 C36 C38 177.3(14) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C34 C33 C32 C31 0.5(19) . . . . ?
C29 N7 C25 C26 1.7(18) . . . . ?
C29 C30 C31 C32 172.5(11) . . . . ?
C29 C28 C27 C26 -3(2) . . . . ?
C12 C11 C10 N2 -165.6(12) . . . . ?
C12 C11 C10 C9 7(2) . . . . ?
C1 N1 C5 C6 178.9(10) . . . . ?
C1 N1 C5 C4 -0.3(17) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C10 N2 C6 C5 -176.0(10) . . . . ?
C10 N2 C6 C7 1.7(17) . . . . ?
C10 C11 C12 C14 179.7(13) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C9 C8 C7 0.4(19) . . . . ?
C5 N1 C1 C2 1.8(18) . . . . ?
C5 C6 C7 C8 174.1(11) . . . . ?
C5 C4 C3 C2 2(2) . . . . ?
C38 C39 C40 C41 179.6(14) . . . . ?
C39 N11 C43 C44 -176.3(11) . . . . ?
C39 N11 C43 C42 1(2) . . . . ?
C39 C38 C36 C35 178.3(13) . . . . ?
C39 C38 C36 C37 -5(2) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C19 N5 C15 C14 177.3(10) . . . . ?
C19 N5 C15 C16 -4.7(17) . . . . ?
C19 C18 C17 C16 -3(2) . . . . ?
C19 C20 C21 C22 -175.7(13) . . . . ?
C36 C35 C34 N8 -161.6(13) . . . . ?
C36 C35 C34 C33 13(2) . . . . ?
C36 C38 C39 N11 -164.2(13) . . . . ?
C36 C38 C39 C40 16(2) . . . . ?
C6 N2 C10 C11 174.3(10) . . . . ?
C6 N2 C10 C9 1.1(17) . . . . ?
C6 C5 C4 C3 179.3(13) . . . . ?
C6 C7 C8 C9 2.1(19) . . . . ?
C30 N8 C34 C35 171.7(10) . . . . ?
C30 N8 C34 C33 -3.2(17) . . . . ?
C30 C29 C28 C27 -177.6(13) . . . . ?
C33 C32 C31 C30 -0.6(19) . . . . ?
C43 N11 C39 C38 179.4(11) . . . . ?
C43 N11 C39 C40 -0.9(19) . . . . ?
C43 C44 C45 C46 -173.9(14) . . . . ?
C43 C42 C41 C40 0(3) . . . . ?
C25 N7 C29 C30 178.1(10) . . . . ?
C25 N7 C29 C28 -3.0(17) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C28 C29 C30 N8 -175.4(12) . . . . ?
C28 C29 C30 C31 10(2) . . . . ?
C44 N12 C48 C47 3.3(19) . . . . ?
C44 C43 C42 C41 176.5(14) . . . . ?
C44 C45 C46 C47 1(2) . . . . ?
C18 C19 C20 N6 172.9(12) . . . . ?
C18 C19 C20 C21 -8(2) . . . . ?
C16 C15 C14 N4 -165.2(11) . . . . ?
C16 C15 C14 C12 18(2) . . . . ?
C48 N12 C44 C43 172.3(11) . . . . ?
C48 N12 C44 C45 -4.8(19) . . . . ?
C48 C47 C46 C45 -2(2) . . . . ?
C24 N6 C20 C19 175.3(12) . . . . ?
C24 N6 C20 C21 -4.1(17) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C4 C5 C6 N2 -171.5(12) . . . . ?
C4 C5 C6 C7 11(2) . . . . ?
C20 N6 C24 C23 2(2) . . . . ?
C20 C19 C18 C17 -179.6(13) . . . . ?
C23 C22 C21 C20 -1(2) . . . . ?
C42 C43 C44 N12 170.6(14) . . . . ?
C42 C43 C44 C45 -12(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe4_500ns
_database_code_depnum_ccdc_archive 'CCDC 2195582'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe4_500ns           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT029_fe4_500ns           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.907 Why?  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT088_fe4_500ns           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.86 Note  
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
_vrf_PLAT341_fe4_500ns           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01962 Ang.  
RESPONSE: Time-resoved Laue crystallography. Large disorder is expected due to the increase of population of the photoexcited state.
;
_vrf_PLAT911_fe4_500ns           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.521        492 Report
RESPONSE: Time-resoved Laue crystallography. A cut in the resolution was applied to eliminate spurious values.
;
# end Validation Reply Form

_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H68 Fe4 N24, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe4 N26'
_chemical_formula_weight         2210.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.967(6)
_cell_length_b                   12.821(3)
_cell_length_c                   27.261(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.33(3)
_cell_angle_gamma                90
_cell_volume                     9245(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.452
_cell_measurement_theta_min      1.791
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'Wavelength normalisation made by Precognition software'
_exptl_absorpt_special_details   
'Wavelength normalisation process includes the overall absorption and the wavelength-dependent response of the detector'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4971
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.493
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4303
_reflns_number_total             4971
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         4971
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.1155
_refine_ls_restrained_S_all      1.301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1286P)²+59.7787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2706
_refine_ls_wR_factor_ref         0.2868
_refine_special_details          
'Resolution was cut and manual omit was applied to eliminate spurious values obtained during the wavelength normalisation in the data reduction process'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F7 \\sim F6-F8 \\sim F6-F5 \\sim F7-F8 \\sim F7-F5 \\sim F8-F5
 with sigma of 0.04
 B2-F6 \\sim B2-F7 \\sim B2-F8 \\sim B2-F5
 with sigma of 0.02
 F12-F9 \\sim F12-F10 \\sim F12-F11 \\sim F9-F11 \\sim F10-F11
 with sigma of 0.04
 B3-F12 \\sim B3-F9 \\sim B3-F10 \\sim B3-F11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim B2 \\sim F7 \\sim F8 \\sim F5: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C50 \\sim C49 \\sim N13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
F10 \\sim B3 \\sim F12 \\sim F9 \\sim F11: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C46, C47, C48, N12, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41, C40, C39, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C36, C35, N9, N10, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, N8, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C29, C28, C27, C26, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, N4, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C21, C22, C23, C24, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(B3)=Sof(F12)=Sof(F9)=Sof(F10)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F5)=Sof(B2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C7(H7), C33(H33), C25(H25), C28(H28), C32(H32), C31(H31),
 C18(H18), C16(H16), C48(H48), C24(H24), C4(H4), C2(H2), C8(H8), C3(H3),
 C26(H26), C27(H27), C23(H23), C47(H47), C42(H42), C22(H22), C17(H17), C40(H40),
  C21(H21), C45(H45), C46(H46), C41(H41)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.46878(6) 0.42526(11) 0.83360(7) 0.0570(5) Uani 1 1 d . . . . .
Fe0B Fe 0.37810(6) 0.43143(12) 0.64331(7) 0.0623(6) Uani 1 1 d . . . . .
N3 N 0.4509(3) 0.3279(6) 0.7695(4) 0.058(2) Uani 1 1 d . U . . .
N7 N 0.4102(3) 0.3660(7) 0.8351(4) 0.061(2) Uani 1 1 d . U . . .
N11 N 0.6508(4) 0.5811(8) 0.8583(4) 0.066(2) Uani 1 1 d . U . . .
N9 N 0.5115(3) 0.5261(7) 0.8212(4) 0.056(2) Uani 1 1 d . U . . .
N5 N 0.3595(3) 0.2842(8) 0.6015(4) 0.066(2) Uani 1 1 d . U . . .
N2 N 0.5118(3) 0.3117(7) 0.8745(4) 0.059(2) Uani 1 1 d . U . . .
N1 N 0.5038(3) 0.4850(7) 0.9129(4) 0.063(2) Uani 1 1 d . U . . .
N8 N 0.4220(3) 0.5375(7) 0.7992(4) 0.057(2) Uani 1 1 d . U . . .
N10 N 0.5611(3) 0.5331(6) 0.8402(3) 0.051(2) Uani 1 1 d . U . . .
N4 N 0.4157(3) 0.3253(6) 0.7131(4) 0.056(2) Uani 1 1 d . U . . .
N6 N 0.3385(4) 0.4585(8) 0.5443(4) 0.073(3) Uani 1 1 d . U . . .
C11 C 0.4663(4) 0.2286(8) 0.7869(5) 0.057(3) Uani 1 1 d . U . . .
N12 N 0.6952(3) 0.4107(8) 0.8557(4) 0.070(3) Uani 1 1 d . U . . .
F1 F 0.3512(3) -0.0023(9) 0.7880(4) 0.140(4) Uani 1 1 d . . . . .
C35 C 0.4916(4) 0.6244(8) 0.8100(4) 0.053(3) Uani 1 1 d . U . . .
F2 F 0.3185(4) 0.0799(9) 0.7042(5) 0.141(4) Uani 1 1 d . . . . .
F4 F 0.2736(4) 0.0696(7) 0.7448(5) 0.131(3) Uani 1 1 d . . . . .
C15 C 0.3724(4) 0.2002(10) 0.6356(5) 0.068(3) Uani 1 1 d . U . . .
C14 C 0.4083(4) 0.2222(8) 0.6950(5) 0.063(3) Uani 1 1 d . U . . .
C34 C 0.4393(4) 0.6305(9) 0.7914(5) 0.064(3) Uani 1 1 d . U . . .
C29 C 0.3673(4) 0.4277(9) 0.8102(5) 0.067(3) Uani 1 1 d . U . . .
C12 C 0.4390(4) 0.1573(9) 0.7423(6) 0.070(3) Uani 1 1 d . U . . .
C1 C 0.4985(5) 0.5791(10) 0.9292(5) 0.077(3) Uani 1 1 d . U . . .
H1 H 0.472016 0.621028 0.902887 0.092 Uiso 1 1 calc R . . . .
C10 C 0.5051(4) 0.2192(9) 0.8469(5) 0.065(3) Uani 1 1 d . U . . .
C5 C 0.5409(4) 0.4225(10) 0.9528(5) 0.073(3) Uani 1 1 d . U . . .
F3 F 0.2865(4) -0.0747(7) 0.7095(5) 0.140(4) Uani 1 1 d . . . . .
C38 C 0.5722(4) 0.6383(9) 0.8411(5) 0.064(3) Uani 1 1 d . U . . .
C39 C 0.6232(5) 0.6608(9) 0.8581(5) 0.074(3) Uani 1 1 d . U . . .
C19 C 0.3283(4) 0.2726(10) 0.5438(5) 0.069(3) Uani 1 1 d . U . . .
C36 C 0.5300(5) 0.6976(8) 0.8239(5) 0.064(3) Uani 1 1 d . U . . .
C6 C 0.5432(4) 0.3211(9) 0.9325(5) 0.064(3) Uani 1 1 d . U . . .
C30 C 0.3750(4) 0.5279(9) 0.7913(5) 0.064(3) Uani 1 1 d . U . . .
C9 C 0.5317(5) 0.1307(10) 0.8786(6) 0.075(3) Uani 1 1 d . U . . .
H9 H 0.527894 0.066795 0.860692 0.090 Uiso 1 1 calc R . . . .
C7 C 0.5707(5) 0.2350(11) 0.9651(6) 0.081(4) Uani 1 1 d . U . . .
H7 H 0.593052 0.241206 1.004506 0.098 Uiso 1 1 calc R . . . .
C33 C 0.4060(5) 0.7156(10) 0.7716(5) 0.075(3) Uani 1 1 d . U . . .
H33 H 0.416642 0.779719 0.765736 0.090 Uiso 1 1 calc R . . . .
C43 C 0.6994(5) 0.5939(9) 0.8740(5) 0.073(3) Uani 1 1 d . U . . .
C25 C 0.4065(5) 0.2731(10) 0.8559(5) 0.072(3) Uani 1 1 d . U . . .
H25 H 0.435155 0.231323 0.874620 0.087 Uiso 1 1 calc R . . . .
C28 C 0.3235(5) 0.3910(10) 0.8035(6) 0.079(3) Uani 1 1 d . U . . .
H28 H 0.294519 0.431771 0.783765 0.095 Uiso 1 1 calc R . . . .
C44 C 0.7229(5) 0.4978(10) 0.8652(5) 0.078(3) Uani 1 1 d . U . . .
C32 C 0.3584(5) 0.7044(9) 0.7608(5) 0.071(3) Uani 1 1 d . U . . .
H32 H 0.336386 0.760864 0.746332 0.086 Uiso 1 1 calc R . . . .
C31 C 0.3415(5) 0.6106(10) 0.7709(5) 0.075(3) Uani 1 1 d . U . . .
H31 H 0.308945 0.604036 0.764124 0.090 Uiso 1 1 calc R . . . .
C18 C 0.3082(5) 0.1765(11) 0.5191(6) 0.081(4) Uani 1 1 d . U . . .
H18 H 0.287389 0.168926 0.479495 0.097 Uiso 1 1 calc R . . . .
C16 C 0.3525(5) 0.0997(10) 0.6125(6) 0.082(4) Uani 1 1 d . U . . .
H16 H 0.361462 0.041014 0.635793 0.098 Uiso 1 1 calc R . . . .
C48 C 0.7107(5) 0.3252(10) 0.8420(6) 0.080(4) Uani 1 1 d . U . . .
H48 H 0.691235 0.265094 0.833131 0.097 Uiso 1 1 calc R . . . .
C24 C 0.3329(5) 0.5481(10) 0.5162(6) 0.081(4) Uani 1 1 d . U . . .
H24 H 0.345120 0.608700 0.537903 0.098 Uiso 1 1 calc R . . . .
C4 C 0.5734(5) 0.4574(11) 1.0080(5) 0.079(3) Uani 1 1 d . U . . .
H4 H 0.598993 0.414140 1.034631 0.095 Uiso 1 1 calc R . . . .
C2 C 0.5311(5) 0.6179(11) 0.9844(6) 0.083(4) Uani 1 1 d . U . . .
H2 H 0.527548 0.685635 0.994010 0.100 Uiso 1 1 calc R . . . .
C8 C 0.5639(5) 0.1415(11) 0.9381(6) 0.079(3) Uani 1 1 d . U . . .
H8 H 0.581318 0.083274 0.959811 0.094 Uiso 1 1 calc R . . . .
C20 C 0.3192(4) 0.3706(10) 0.5118(5) 0.072(3) Uani 1 1 d . U . . .
C3 C 0.5679(5) 0.5552(12) 1.0236(6) 0.086(4) Uani 1 1 d . U . . .
H3 H 0.589309 0.578501 1.060940 0.104 Uiso 1 1 calc R . . . .
C26 C 0.3621(5) 0.2363(11) 0.8510(6) 0.084(4) Uani 1 1 d . U . . .
H26 H 0.361192 0.171315 0.865558 0.100 Uiso 1 1 calc R . . . .
C13 C 0.4423(5) 0.0413(9) 0.7448(7) 0.095(5) Uani 1 1 d . U . . .
H13A H 0.474594 0.020468 0.776635 0.143 Uiso 1 1 calc GR . . . .
H13B H 0.438463 0.015095 0.709781 0.143 Uiso 1 1 calc GR . . . .
H13C H 0.415955 0.013552 0.749680 0.143 Uiso 1 1 calc GR . . . .
C37 C 0.5262(5) 0.8147(9) 0.8243(6) 0.088(4) Uani 1 1 d . U . . .
H37A H 0.491262 0.834850 0.803472 0.132 Uiso 1 1 calc GR . . . .
H37B H 0.543051 0.844921 0.806506 0.132 Uiso 1 1 calc GR . . . .
H37C H 0.541870 0.838823 0.863232 0.132 Uiso 1 1 calc GR . . . .
C27 C 0.3201(5) 0.2979(11) 0.8244(6) 0.087(4) Uani 1 1 d . U . . .
H27 H 0.289855 0.276183 0.820711 0.104 Uiso 1 1 calc R . . . .
C23 C 0.3101(5) 0.5568(11) 0.4574(6) 0.085(4) Uani 1 1 d . U . . .
H23 H 0.308727 0.620379 0.440129 0.101 Uiso 1 1 calc R . . . .
C47 C 0.7542(5) 0.3217(11) 0.8403(6) 0.084(4) Uani 1 1 d . U . . .
H47 H 0.763812 0.260395 0.830290 0.100 Uiso 1 1 calc R . . . .
C42 C 0.7232(5) 0.6913(11) 0.8926(6) 0.095(4) Uani 1 1 d . U . . .
H42 H 0.756818 0.700166 0.903401 0.114 Uiso 1 1 calc R . . . .
C22 C 0.2897(5) 0.4681(13) 0.4253(6) 0.089(4) Uani 1 1 d . U . . .
H22 H 0.272582 0.471486 0.385427 0.107 Uiso 1 1 calc R . . . .
C17 C 0.3202(5) 0.0935(11) 0.5553(6) 0.085(4) Uani 1 1 d . U . . .
H17 H 0.305342 0.029414 0.539669 0.102 Uiso 1 1 calc R . . . .
C40 C 0.6463(5) 0.7627(10) 0.8777(6) 0.091(4) Uani 1 1 d . U . . .
H40 H 0.628052 0.819127 0.878954 0.109 Uiso 1 1 calc R . . . .
C21 C 0.2944(5) 0.3745(12) 0.4520(6) 0.090(4) Uani 1 1 d . U . . .
H21 H 0.281304 0.313966 0.430344 0.108 Uiso 1 1 calc R . . . .
C45 C 0.7672(5) 0.4990(13) 0.8663(7) 0.101(5) Uani 1 1 d . U . . .
H45 H 0.786207 0.559951 0.875661 0.121 Uiso 1 1 calc R . . . .
C46 C 0.7835(5) 0.4109(12) 0.8537(7) 0.095(4) Uani 1 1 d . U . . .
H46 H 0.813705 0.410239 0.854015 0.114 Uiso 1 1 calc R . . . .
C41 C 0.6957(6) 0.7719(11) 0.8942(7) 0.095(4) Uani 1 1 d . U . . .
H41 H 0.711382 0.836345 0.907273 0.114 Uiso 1 1 calc R . . . .
B1 B 0.3094(6) 0.0177(15) 0.7365(8) 0.090(5) Uani 1 1 d . . . . .
C49 C 0.4282(9) -0.146(2) 0.9048(9) 0.137(6) Uani 1 1 d . U . . .
N13 N 0.4077(7) -0.2254(16) 0.9029(7) 0.150(6) Uani 1 1 d . U . . .
C50 C 0.4500(8) -0.0455(17) 0.9115(9) 0.147(6) Uani 1 1 d . U . . .
H50A H 0.430748 -0.006906 0.876441 0.220 Uiso 1 1 calc GR . . . .
H50B H 0.484216 -0.052541 0.920463 0.220 Uiso 1 1 calc GR . . . .
H50C H 0.449665 -0.009216 0.942102 0.220 Uiso 1 1 calc GR . . . .
F6 F 0.9158(16) 0.615(4) 0.9859(16) 0.173(14) Uani 0.32(2) 1 d D U P A 1
F7 F 0.8459(16) 0.701(4) 0.9454(16) 0.165(14) Uani 0.32(2) 1 d D U P A 1
F8 F 0.8570(15) 0.584(3) 1.0079(18) 0.172(14) Uani 0.32(2) 1 d D U P A 1
F5 F 0.9008(15) 0.729(3) 1.0354(14) 0.166(14) Uani 0.32(2) 1 d D U P A 1
B2 B 0.8806(12) 0.656(3) 0.9948(12) 0.168(13) Uani 0.32(2) 1 d D U P A 1
B3 B 0.8866(7) 0.6293(14) 0.9992(8) 0.147(9) Uani 0.68(2) 1 d D U P A 2
F12 F 0.9355(7) 0.6510(15) 1.0228(11) 0.200(10) Uani 0.68(2) 1 d D U P A 2
F9 F 0.8583(7) 0.7137(16) 0.9766(9) 0.169(8) Uani 0.68(2) 1 d D U P A 2
F10 F 0.8755(7) 0.5492(12) 0.9631(7) 0.165(9) Uani 0.68(2) 1 d D U P A 2
F11 F 0.8849(9) 0.5936(13) 1.0443(8) 0.162(7) Uani 0.68(2) 1 d D U P A 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
Fe0A N3 1.977(9) . ?
Fe0A N7 1.986(9) . ?
Fe0A N9 2.001(9) . ?
Fe0A N2 1.896(8) . ?
Fe0A N1 2.000(9) . ?
Fe0A N8 1.907(9) . ?
Fe0B N11 2.108(9) 2_656 ?
Fe0B N5 2.124(9) . ?
Fe0B N10 2.137(9) 2_656 ?
Fe0B N4 2.126(9) . ?
Fe0B N6 2.339(10) . ?
Fe0B N12 2.301(10) 2_656 ?
N3 N4 1.345(12) . ?
N3 C11 1.356(13) . ?
N7 C29 1.385(14) . ?
N7 C25 1.351(15) . ?
N11 C39 1.330(15) . ?
N11 C43 1.344(15) . ?
N9 N10 1.344(11) . ?
N9 C35 1.366(13) . ?
N5 C15 1.342(15) . ?
N5 C19 1.360(15) . ?
N2 C10 1.362(14) . ?
N2 C6 1.363(14) . ?
N1 C1 1.325(15) . ?
N1 C5 1.359(14) . ?
N8 C34 1.368(14) . ?
N8 C30 1.361(14) . ?
N10 C38 1.389(13) . ?
N4 C14 1.387(13) . ?
N6 C24 1.340(16) . ?
N6 C20 1.364(15) . ?
C11 C12 1.399(16) . ?
C11 C10 1.447(16) . ?
N12 C44 1.346(15) . ?
N12 C48 1.326(16) . ?
F1 B1 1.350(18) . ?
C35 C34 1.424(15) . ?
C35 C36 1.406(15) . ?
F2 B1 1.321(19) . ?
F4 B1 1.41(2) . ?
C15 C14 1.436(16) . ?
C15 C16 1.427(16) . ?
C14 C12 1.409(16) . ?
C34 C33 1.401(16) . ?
C29 C30 1.448(17) . ?
C29 C28 1.356(17) . ?
C12 C13 1.490(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(17) . ?
C10 C9 1.405(16) . ?
C5 C6 1.429(17) . ?
C5 C4 1.379(18) . ?
F3 B1 1.381(19) . ?
C38 C39 1.428(17) . ?
C38 C36 1.364(16) . ?
C39 C40 1.451(17) . ?
C19 C18 1.387(17) . ?
C19 C20 1.469(18) . ?
C36 C37 1.506(16) . ?
C6 C7 1.395(16) . ?
C30 C31 1.383(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.400(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(18) . ?
C33 H33 0.9300 . ?
C33 C32 1.352(17) . ?
C43 C44 1.511(18) . ?
C43 C42 1.404(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(17) . ?
C28 H28 0.9300 . ?
C28 C27 1.350(18) . ?
C44 C45 1.358(18) . ?
C32 H32 0.9300 . ?
C32 C31 1.395(18) . ?
C31 H31 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.365(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.348(18) . ?
C48 H48 0.9300 . ?
C48 C47 1.372(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.381(18) . ?
C4 H4 0.9300 . ?
C4 C3 1.362(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.348(19) . ?
C8 H8 0.9300 . ?
C20 C21 1.397(17) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.365(18) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.373(19) . ?
C47 H47 0.9300 . ?
C47 C46 1.387(19) . ?
C42 H42 0.9300 . ?
C42 C41 1.355(19) . ?
C22 H22 0.9300 . ?
C22 C21 1.371(19) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.357(19) . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.35(2) . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C49 N13 1.18(3) . ?
C49 C50 1.43(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F6 B2 1.33(3) . ?
F7 B2 1.34(3) . ?
F8 B2 1.33(3) . ?
F5 B2 1.34(3) . ?
B3 F12 1.333(16) . ?
B3 F9 1.326(16) . ?
B3 F10 1.339(15) . ?
B3 F11 1.337(16) . ?

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
N3 Fe0A N7 86.4(4) . . ?
N3 Fe0A N9 99.4(4) . . ?
N3 Fe0A N1 160.5(4) . . ?
N7 Fe0A N9 160.4(4) . . ?
N7 Fe0A N1 96.4(4) . . ?
N2 Fe0A N3 79.9(4) . . ?
N2 Fe0A N7 93.7(4) . . ?
N2 Fe0A N9 105.7(4) . . ?
N2 Fe0A N1 80.6(4) . . ?
N2 Fe0A N8 172.2(4) . . ?
N1 Fe0A N9 84.4(4) . . ?
N8 Fe0A N3 104.4(3) . . ?
N8 Fe0A N7 80.2(4) . . ?
N8 Fe0A N9 80.2(4) . . ?
N8 Fe0A N1 95.1(4) . . ?
N11 Fe0B N5 143.5(4) 2_656 . ?
N11 Fe0B N10 76.5(3) 2_656 2_656 ?
N11 Fe0B N4 129.1(4) 2_656 . ?
N11 Fe0B N6 83.1(4) 2_656 . ?
N11 Fe0B N12 72.2(4) 2_656 2_656 ?
N5 Fe0B N10 128.2(3) . 2_656 ?
N5 Fe0B N4 77.4(4) . . ?
N5 Fe0B N6 71.3(4) . . ?
N5 Fe0B N12 84.8(4) . 2_656 ?
N10 Fe0B N6 91.6(3) 2_656 . ?
N10 Fe0B N12 146.6(3) 2_656 2_656 ?
N4 Fe0B N10 100.9(3) . 2_656 ?
N4 Fe0B N6 147.3(3) . . ?
N4 Fe0B N12 90.1(3) . 2_656 ?
N12 Fe0B N6 95.9(4) 2_656 . ?
N4 N3 Fe0A 135.6(7) . . ?
N4 N3 C11 107.7(8) . . ?
C11 N3 Fe0A 113.5(7) . . ?
C29 N7 Fe0A 115.2(7) . . ?
C25 N7 Fe0A 128.7(8) . . ?
C25 N7 C29 116.1(10) . . ?
C39 N11 Fe0B 115.8(8) . 2_656 ?
C39 N11 C43 121.2(11) . . ?
C43 N11 Fe0B 120.7(8) . 2_656 ?
N10 N9 Fe0A 134.5(6) . . ?
N10 N9 C35 108.6(8) . . ?
C35 N9 Fe0A 111.7(7) . . ?
C15 N5 Fe0B 116.1(8) . . ?
C15 N5 C19 119.5(10) . . ?
C19 N5 Fe0B 123.4(8) . . ?
C10 N2 Fe0A 119.0(8) . . ?
C10 N2 C6 121.9(9) . . ?
C6 N2 Fe0A 118.3(8) . . ?
C1 N1 Fe0A 128.3(8) . . ?
C1 N1 C5 118.0(11) . . ?
C5 N1 Fe0A 113.4(8) . . ?
C34 N8 Fe0A 118.4(7) . . ?
C30 N8 Fe0A 119.0(7) . . ?
C30 N8 C34 121.9(9) . . ?
N9 N10 Fe0B 138.2(7) . 2_656 ?
N9 N10 C38 107.1(8) . . ?
C38 N10 Fe0B 114.0(7) . 2_656 ?
N3 N4 Fe0B 138.4(7) . . ?
N3 N4 C14 108.4(9) . . ?
C14 N4 Fe0B 112.3(8) . . ?
C24 N6 Fe0B 128.3(8) . . ?
C24 N6 C20 117.1(11) . . ?
C20 N6 Fe0B 114.6(8) . . ?
N3 C11 C12 111.5(10) . . ?
N3 C11 C10 114.0(9) . . ?
C12 C11 C10 134.4(10) . . ?
C44 N12 Fe0B 115.7(9) . 2_656 ?
C48 N12 Fe0B 127.0(8) . 2_656 ?
C48 N12 C44 116.9(11) . . ?
N9 C35 C34 115.4(10) . . ?
N9 C35 C36 109.5(9) . . ?
C36 C35 C34 134.9(10) . . ?
N5 C15 C14 113.7(10) . . ?
N5 C15 C16 120.9(12) . . ?
C16 C15 C14 125.4(12) . . ?
N4 C14 C15 118.4(10) . . ?
N4 C14 C12 109.2(10) . . ?
C12 C14 C15 132.4(11) . . ?
N8 C34 C35 111.1(9) . . ?
N8 C34 C33 118.0(11) . . ?
C33 C34 C35 130.7(11) . . ?
N7 C29 C30 112.7(10) . . ?
C28 C29 N7 120.4(12) . . ?
C28 C29 C30 126.8(11) . . ?
C11 C12 C14 102.9(9) . . ?
C11 C12 C13 128.1(12) . . ?
C14 C12 C13 129.0(12) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(13) . . ?
C2 C1 H1 118.7 . . ?
N2 C10 C11 110.6(9) . . ?
N2 C10 C9 119.4(11) . . ?
C9 C10 C11 129.8(11) . . ?
N1 C5 C6 114.7(11) . . ?
N1 C5 C4 121.0(13) . . ?
C4 C5 C6 124.3(12) . . ?
N10 C38 C39 115.0(11) . . ?
C36 C38 N10 110.6(10) . . ?
C36 C38 C39 134.3(11) . . ?
N11 C39 C38 116.5(11) . . ?
N11 C39 C40 119.9(12) . . ?
C38 C39 C40 123.5(12) . . ?
N5 C19 C18 121.9(12) . . ?
N5 C19 C20 113.2(11) . . ?
C18 C19 C20 124.9(12) . . ?
C35 C36 C37 127.5(11) . . ?
C38 C36 C35 104.2(9) . . ?
C38 C36 C37 128.1(11) . . ?
N2 C6 C5 112.3(10) . . ?
N2 C6 C7 120.1(12) . . ?
C7 C6 C5 127.5(12) . . ?
N8 C30 C29 112.7(10) . . ?
N8 C30 C31 120.7(11) . . ?
C31 C30 C29 126.5(12) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.0(12) . . ?
C8 C9 H9 121.0 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(13) . . ?
C8 C7 H7 120.7 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.1(12) . . ?
C32 C33 H33 119.9 . . ?
N11 C43 C44 113.6(11) . . ?
N11 C43 C42 121.0(12) . . ?
C42 C43 C44 125.2(12) . . ?
N7 C25 H25 118.1 . . ?
N7 C25 C26 123.7(12) . . ?
C26 C25 H25 118.1 . . ?
C29 C28 H28 118.6 . . ?
C27 C28 C29 122.9(13) . . ?
C27 C28 H28 118.6 . . ?
N12 C44 C43 113.4(11) . . ?
N12 C44 C45 123.2(14) . . ?
C45 C44 C43 123.4(13) . . ?
C33 C32 H32 119.1 . . ?
C33 C32 C31 121.8(12) . . ?
C31 C32 H32 119.1 . . ?
C30 C31 C32 117.5(12) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 H31 121.3 . . ?
C19 C18 H18 121.4 . . ?
C17 C18 C19 117.2(12) . . ?
C17 C18 H18 121.4 . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.1(13) . . ?
C17 C16 H16 121.4 . . ?
N12 C48 H48 118.6 . . ?
N12 C48 C47 122.8(13) . . ?
C47 C48 H48 118.6 . . ?
N6 C24 H24 117.7 . . ?
N6 C24 C23 124.7(13) . . ?
C23 C24 H24 117.7 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(14) . . ?
C3 C4 H4 120.0 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(13) . . ?
C3 C2 H2 120.6 . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.9(12) . . ?
C7 C8 H8 119.1 . . ?
N6 C20 C19 115.9(11) . . ?
N6 C20 C21 121.1(13) . . ?
C21 C20 C19 122.9(12) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(13) . . ?
C2 C3 H3 120.2 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.5(13) . . ?
C27 C26 H26 120.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 118.2(13) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C24 C23 H23 121.3 . . ?
C22 C23 C24 117.4(13) . . ?
C22 C23 H23 121.3 . . ?
C48 C47 H47 120.5 . . ?
C48 C47 C46 118.9(14) . . ?
C46 C47 H47 120.5 . . ?
C43 C42 H42 121.0 . . ?
C41 C42 C43 118.0(13) . . ?
C41 C42 H42 121.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.1(12) . . ?
C21 C22 H22 120.0 . . ?
C18 C17 H17 118.3 . . ?
C16 C17 C18 123.4(12) . . ?
C16 C17 H17 118.3 . . ?
C39 C40 H40 121.5 . . ?
C41 C40 C39 117.1(13) . . ?
C41 C40 H40 121.5 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(13) . . ?
C22 C21 H21 120.2 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(15) . . ?
C46 C45 H45 120.3 . . ?
C47 C46 H46 120.8 . . ?
C45 C46 C47 118.4(14) . . ?
C45 C46 H46 120.8 . . ?
C42 C41 C40 122.8(13) . . ?
C42 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
F1 B1 F4 109.5(16) . . ?
F1 B1 F3 109.9(14) . . ?
F2 B1 F1 112.7(13) . . ?
F2 B1 F4 106.2(14) . . ?
F2 B1 F3 113.0(17) . . ?
F3 B1 F4 105.2(12) . . ?
N13 C49 C50 172(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F6 B2 F7 107(2) . . ?
F6 B2 F5 110(2) . . ?
F8 B2 F6 113(2) . . ?
F8 B2 F7 108(2) . . ?
F8 B2 F5 110(2) . . ?
F5 B2 F7 108(2) . . ?
F12 B3 F10 107.9(16) . . ?
F12 B3 F11 101.9(17) . . ?
F9 B3 F12 111.4(16) . . ?
F9 B3 F10 115.5(19) . . ?
F9 B3 F11 112.0(17) . . ?
F11 B3 F10 107.2(15) . . ?

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
Fe0A N3 N4 Fe0B 35.9(16) . . . . ?
Fe0A N3 N4 C14 -156.3(8) . . . . ?
Fe0A N3 C11 C12 159.3(7) . . . . ?
Fe0A N3 C11 C10 -18.1(11) . . . . ?
Fe0A N7 C29 C30 -4.1(12) . . . . ?
Fe0A N7 C29 C28 173.4(10) . . . . ?
Fe0A N7 C25 C26 -175.2(10) . . . . ?
Fe0A N9 N10 Fe0B 40.1(15) . . . 2_656 ?
Fe0A N9 N10 C38 -151.2(8) . . . . ?
Fe0A N9 C35 C34 -19.2(11) . . . . ?
Fe0A N9 C35 C36 156.8(7) . . . . ?
Fe0A N2 C10 C11 4.3(12) . . . . ?
Fe0A N2 C10 C9 -170.8(8) . . . . ?
Fe0A N2 C6 C5 -4.5(13) . . . . ?
Fe0A N2 C6 C7 171.8(8) . . . . ?
Fe0A N1 C1 C2 -168.9(9) . . . . ?
Fe0A N1 C5 C6 -8.3(13) . . . . ?
Fe0A N1 C5 C4 171.2(10) . . . . ?
Fe0A N8 C34 C35 1.8(13) . . . . ?
Fe0A N8 C34 C33 -173.7(8) . . . . ?
Fe0A N8 C30 C29 -1.3(13) . . . . ?
Fe0A N8 C30 C31 174.7(8) . . . . ?
Fe0B N11 C39 C38 -16.7(14) 2_656 . . . ?
Fe0B N11 C39 C40 159.8(10) 2_656 . . . ?
Fe0B N11 C43 C44 24.5(15) 2_656 . . . ?
Fe0B N11 C43 C42 -159.8(10) 2_656 . . . ?
Fe0B N5 C15 C14 -15.7(13) . . . . ?
Fe0B N5 C15 C16 166.3(9) . . . . ?
Fe0B N5 C19 C18 -165.9(9) . . . . ?
Fe0B N5 C19 C20 14.6(14) . . . . ?
Fe0B N10 C38 C39 -5.7(12) 2_656 . . . ?
Fe0B N10 C38 C36 173.1(7) 2_656 . . . ?
Fe0B N4 C14 C15 -8.2(12) . . . . ?
Fe0B N4 C14 C12 173.0(7) . . . . ?
Fe0B N6 C24 C23 178.0(10) . . . . ?
Fe0B N6 C20 C19 -3.0(13) . . . . ?
Fe0B N6 C20 C21 180.0(10) . . . . ?
Fe0B N12 C44 C43 -0.8(13) 2_656 . . . ?
Fe0B N12 C44 C45 179.7(11) 2_656 . . . ?
Fe0B N12 C48 C47 177.1(9) 2_656 . . . ?
N3 Fe0A N2 C10 -11.0(8) . . . . ?
N3 Fe0A N2 C6 178.5(8) . . . . ?
N3 N4 C14 C15 -179.5(10) . . . . ?
N3 N4 C14 C12 1.7(12) . . . . ?
N3 C11 C12 C14 4.5(13) . . . . ?
N3 C11 C12 C13 -176.0(11) . . . . ?
N3 C11 C10 N2 9.4(13) . . . . ?
N3 C11 C10 C9 -176.2(11) . . . . ?
N7 Fe0A N2 C10 74.7(8) . . . . ?
N7 Fe0A N2 C6 -95.8(8) . . . . ?
N7 C29 C30 N8 3.5(14) . . . . ?
N7 C29 C30 C31 -172.2(11) . . . . ?
N7 C29 C28 C27 5(2) . . . . ?
N7 C25 C26 C27 -1(2) . . . . ?
N11 C39 C40 C41 2(2) . . . . ?
N11 C43 C44 N12 -14.1(16) . . . . ?
N11 C43 C44 C45 165.4(13) . . . . ?
N11 C43 C42 C41 0(2) . . . . ?
N9 Fe0A N2 C10 -108.1(8) . . . . ?
N9 Fe0A N2 C6 81.5(8) . . . . ?
N9 N10 C38 C39 -177.5(10) . . . . ?
N9 N10 C38 C36 1.3(12) . . . . ?
N9 C35 C34 N8 11.9(14) . . . . ?
N9 C35 C34 C33 -173.4(11) . . . . ?
N9 C35 C36 C38 2.3(12) . . . . ?
N9 C35 C36 C37 -173.1(11) . . . . ?
N5 C15 C14 N4 16.0(15) . . . . ?
N5 C15 C14 C12 -165.6(12) . . . . ?
N5 C15 C16 C17 -0.4(19) . . . . ?
N5 C19 C18 C17 1.2(19) . . . . ?
N5 C19 C20 N6 -6.4(16) . . . . ?
N5 C19 C20 C21 170.6(11) . . . . ?
N2 C10 C9 C8 0.5(17) . . . . ?
N2 C6 C7 C8 -2.2(18) . . . . ?
N1 Fe0A N2 C10 170.6(9) . . . . ?
N1 Fe0A N2 C6 0.1(8) . . . . ?
N1 C1 C2 C3 -3(2) . . . . ?
N1 C5 C6 N2 8.4(15) . . . . ?
N1 C5 C6 C7 -167.6(11) . . . . ?
N1 C5 C4 C3 1(2) . . . . ?
N8 C34 C33 C32 0.2(17) . . . . ?
N8 C30 C31 C32 -2.2(17) . . . . ?
N10 N9 C35 C34 -177.7(9) . . . . ?
N10 N9 C35 C36 -1.6(11) . . . . ?
N10 C38 C39 N11 14.8(16) . . . . ?
N10 C38 C39 C40 -161.5(11) . . . . ?
N10 C38 C36 C35 -2.2(12) . . . . ?
N10 C38 C36 C37 173.1(11) . . . . ?
N4 N3 C11 C12 -3.7(12) . . . . ?
N4 N3 C11 C10 178.9(9) . . . . ?
N4 C14 C12 C11 -3.6(12) . . . . ?
N4 C14 C12 C13 176.8(11) . . . . ?
N6 C24 C23 C22 3(2) . . . . ?
N6 C20 C21 C22 0(2) . . . . ?
C11 N3 N4 Fe0B -166.6(8) . . . . ?
C11 N3 N4 C14 1.2(11) . . . . ?
C11 C10 C9 C8 -173.5(12) . . . . ?
N12 C44 C45 C46 5(2) . . . . ?
N12 C48 C47 C46 0(2) . . . . ?
C35 N9 N10 Fe0B -168.5(7) . . . 2_656 ?
C35 N9 N10 C38 0.2(10) . . . . ?
C35 C34 C33 C32 -174.2(12) . . . . ?
C15 N5 C19 C18 1.9(17) . . . . ?
C15 N5 C19 C20 -177.6(10) . . . . ?
C15 C14 C12 C11 177.8(12) . . . . ?
C15 C14 C12 C13 -2(2) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?
C14 C15 C16 C17 -178.1(12) . . . . ?
C34 N8 C30 C29 -171.1(10) . . . . ?
C34 N8 C30 C31 4.8(16) . . . . ?
C34 C35 C36 C38 177.3(12) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C34 C33 C32 C31 2.3(19) . . . . ?
C29 N7 C25 C26 3.1(18) . . . . ?
C29 C30 C31 C32 173.1(11) . . . . ?
C29 C28 C27 C26 -3(2) . . . . ?
C12 C11 C10 N2 -167.3(12) . . . . ?
C12 C11 C10 C9 7(2) . . . . ?
C1 N1 C5 C6 178.1(11) . . . . ?
C1 N1 C5 C4 -2.4(18) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C10 N2 C6 C5 -174.7(10) . . . . ?
C10 N2 C6 C7 1.6(17) . . . . ?
C10 C11 C12 C14 -178.8(12) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C9 C8 C7 -1.2(19) . . . . ?
C5 N1 C1 C2 3.6(19) . . . . ?
C5 C6 C7 C8 173.5(12) . . . . ?
C5 C4 C3 C2 -1(2) . . . . ?
C38 C39 C40 C41 178.0(13) . . . . ?
C39 N11 C43 C44 -173.5(11) . . . . ?
C39 N11 C43 C42 2.2(19) . . . . ?
C39 C38 C36 C35 176.3(13) . . . . ?
C39 C38 C36 C37 -8(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C19 N5 C15 C14 175.7(10) . . . . ?
C19 N5 C15 C16 -2.3(17) . . . . ?
C19 C18 C17 C16 -4(2) . . . . ?
C19 C20 C21 C22 -176.5(12) . . . . ?
C36 C35 C34 N8 -162.9(11) . . . . ?
C36 C35 C34 C33 12(2) . . . . ?
C36 C38 C39 N11 -163.6(13) . . . . ?
C36 C38 C39 C40 20(2) . . . . ?
C6 N2 C10 C11 174.3(9) . . . . ?
C6 N2 C10 C9 -0.8(16) . . . . ?
C6 C5 C4 C3 -179.3(12) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C30 N8 C34 C35 171.7(9) . . . . ?
C30 N8 C34 C33 -3.8(16) . . . . ?
C30 C29 C28 C27 -177.5(13) . . . . ?
C33 C32 C31 C30 -1.3(19) . . . . ?
C43 N11 C39 C38 -179.6(11) . . . . ?
C43 N11 C39 C40 -3.1(19) . . . . ?
C43 C44 C45 C46 -175.0(13) . . . . ?
C43 C42 C41 C40 -1(2) . . . . ?
C25 N7 C29 C30 177.3(10) . . . . ?
C25 N7 C29 C28 -5.2(17) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C28 C29 C30 N8 -173.9(12) . . . . ?
C28 C29 C30 C31 10(2) . . . . ?
C44 N12 C48 C47 3.6(19) . . . . ?
C44 C43 C42 C41 175.2(14) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
C18 C19 C20 N6 174.1(11) . . . . ?
C18 C19 C20 C21 -9(2) . . . . ?
C16 C15 C14 N4 -166.1(11) . . . . ?
C16 C15 C14 C12 12(2) . . . . ?
C48 N12 C44 C43 173.5(11) . . . . ?
C48 N12 C44 C45 -6.0(19) . . . . ?
C48 C47 C46 C45 -2(2) . . . . ?
C24 N6 C20 C19 176.8(11) . . . . ?
C24 N6 C20 C21 -0.2(18) . . . . ?
C24 C23 C22 C21 -3(2) . . . . ?
C4 C5 C6 N2 -171.1(11) . . . . ?
C4 C5 C6 C7 13(2) . . . . ?
C20 N6 C24 C23 -2(2) . . . . ?
C20 C19 C18 C17 -179.4(12) . . . . ?
C23 C22 C21 C20 1(2) . . . . ?
C42 C43 C44 N12 170.4(12) . . . . ?
C42 C43 C44 C45 -10(2) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
