# 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. 
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data_TR_2017_Fe3_390nm_05mj_100ps
_database_code_depnum_ccdc_archive 'CCDC 1942203'
loop_
_audit_author_name
_audit_author_address
'jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_05mj_100ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_TR_2017_Fe3_390nm_05mj_100ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.326 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_100ps 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.89 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_100ps_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 0)[ 1-1 0] Est.d BASF       0.78 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 03:56 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe2.90 N28'
_chemical_formula_weight         2177.07
_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 0.0052 0.0023 '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 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0546(4)
_cell_length_b                   14.5151(4)
_cell_length_c                   24.3279(6)
_cell_angle_alpha                91.319(2)
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                107.594(2)
_cell_volume                     4695.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3264
_diffrn_reflns_av_unetI/netI     0.7297
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            146533
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.462
_diffrn_reflns_theta_min         0.943
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.830
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8118
_reflns_number_total             17619
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.0094(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3137
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      0.933
_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)+(0.1550P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.66587(6) 0.58184(5) 0.85164(3) 0.0510(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75285(6) 0.42061(6) 0.62472(4) 0.0543(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90301(6) 0.69646(6) 0.73373(4) 0.0476(3) Uani 0.9 1 d . . P . .
F004 F 0.8664(3) 0.9515(2) 0.56854(15) 0.0707(10) Uani 1 1 d . . . . .
F005 F 0.8310(3) 0.9752(2) 0.47705(15) 0.0723(10) Uani 1 1 d . . . . .
F006 F 0.3848(3) 0.7320(3) 0.63946(17) 0.0811(11) Uani 1 1 d . . . . .
F007 F 0.2791(3) 0.6997(3) 0.55806(16) 0.0815(11) Uani 1 1 d . . . . .
F008 F 0.7073(3) 0.8892(3) 0.52394(17) 0.0816(11) Uani 1 1 d . . . . .
F009 F 0.8321(3) 0.1067(3) 0.84690(18) 0.0878(13) Uani 1 1 d . . . . .
F00A F 0.8290(3) 0.8250(3) 0.50405(17) 0.0896(13) Uani 1 1 d . . . . .
F00B F 0.4101(3) 0.6405(3) 0.56714(18) 0.0907(13) Uani 1 1 d . . . . .
N00C N 0.6634(4) 0.4684(3) 0.88854(19) 0.0518(11) Uani 1 1 d . . . . .
F00D F 1.4260(4) 0.8247(3) 0.87053(19) 0.0959(13) Uani 1 1 d . . . . .
F00E F 0.9439(4) 0.1085(3) 0.92079(17) 0.1004(16) Uani 1 1 d . . . . .
F00F F 1.2721(3) 0.7659(3) 0.8997(2) 0.0942(14) Uani 1 1 d . . . . .
F00G F 0.8033(4) 0.1526(3) 0.9319(2) 0.0980(14) Uani 1 1 d . . . . .
F00H F 0.9295(3) 0.2497(3) 0.8913(2) 0.0952(13) Uani 1 1 d . . . . .
F00I F 0.2831(3) 0.5823(3) 0.61720(18) 0.0891(12) Uani 1 1 d . . . . .
F00J F 1.3440(3) 0.9267(3) 0.90041(19) 0.0880(12) Uani 1 1 d . . . . .
N00K N 0.5429(4) 0.5647(3) 0.88947(19) 0.0516(11) Uani 1 1 d . . . . .
N00L N 0.7253(4) 0.5433(3) 0.6466(2) 0.0552(12) Uani 1 1 d . . . . .
N00M N 0.8300(4) 0.4933(3) 0.5678(2) 0.0613(13) Uani 1 1 d . . . . .
N00N N 0.6583(4) 0.6969(3) 0.8185(2) 0.0507(11) Uani 1 1 d . . . . .
N00O N 1.0324(4) 0.6506(3) 0.7465(2) 0.0557(12) Uani 1 1 d . . . . .
N00P N 0.5773(3) 0.5267(3) 0.78260(19) 0.0503(11) Uani 1 1 d . . . . .
N00Q N 0.8345(4) 0.8076(3) 0.7226(2) 0.0600(13) Uani 1 1 d . . . . .
N00R N 0.4362(4) 0.2841(3) 0.6755(2) 0.0545(12) Uani 1 1 d . . . . .
N00S N 0.7898(4) 0.5574(3) 0.8286(2) 0.0541(12) Uani 1 1 d . . . . .
N00T N 0.6416(4) 0.3136(3) 0.7200(2) 0.0549(12) Uani 1 1 d . . . . .
H00T H 0.579637 0.312435 0.708655 0.066 Uiso 1 1 calc R . . . .
N00U N 0.8855(4) 0.4364(3) 0.6585(2) 0.0565(12) Uani 1 1 d . . . . .
N00V N 0.5270(4) 0.4393(3) 0.7578(2) 0.0517(12) Uani 1 1 d . . . . .
H00V H 0.534265 0.384313 0.768922 0.062 Uiso 1 1 calc R . . . .
N00W N 0.7766(3) 0.6313(3) 0.67196(19) 0.0519(11) Uani 1 1 d . . . . .
N00X N 0.7539(4) 0.6778(3) 0.9085(2) 0.0567(12) Uani 1 1 d . . . . .
N00Y N 0.7350(4) 0.2895(3) 0.5891(2) 0.0544(12) Uani 1 1 d . . . . .
N00Z N 0.7222(4) 0.3579(3) 0.6939(2) 0.0563(12) Uani 1 1 d . . . . .
N010 N 0.5127(4) 0.2542(3) 0.8025(2) 0.0568(12) Uani 1 1 d . . . . .
N011 N 0.8693(3) 0.6022(3) 0.8007(2) 0.0506(11) Uani 1 1 d . . . . .
N012 N 0.6208(4) 0.3948(3) 0.5871(2) 0.0558(12) Uani 1 1 d . . . . .
N013 N 1.0017(4) 0.7578(3) 0.6668(2) 0.0635(14) Uani 1 1 d . . . . .
N014 N 0.9942(4) 0.8255(3) 0.7958(2) 0.0608(13) Uani 1 1 d . . . . .
N015 N 1.1148(4) 0.4885(4) 0.9605(2) 0.0734(15) Uani 1 1 d . . . . .
N016 N 0.5084(4) 0.1310(4) 0.6763(2) 0.0642(14) Uani 1 1 d . . . . .
F017 F 1.4071(4) 0.8403(4) 0.9599(2) 0.1083(15) Uani 1 1 d . . . . .
C018 C 0.5913(4) 0.2211(4) 0.8001(2) 0.0510(14) Uani 1 1 d . . . . .
C019 C 0.4808(5) 0.6216(4) 0.8885(2) 0.0564(15) Uani 1 1 d . . . . .
H019 H 0.500410 0.681460 0.871309 0.068 Uiso 1 1 calc R . . . .
C01A C 0.5434(4) 0.5910(4) 0.7525(2) 0.0511(14) Uani 1 1 d . . . . .
C01B C 0.5915(4) 0.6911(4) 0.7731(2) 0.0501(13) Uani 1 1 d . . . . .
C01C C 0.5860(4) 0.4257(4) 0.9176(2) 0.0522(14) Uani 1 1 d . . . . .
C01D C 0.8162(4) 0.4870(4) 0.8572(2) 0.0499(13) Uani 1 1 d . . . . .
C01E C 0.7415(4) 0.4304(4) 0.8884(2) 0.0523(14) Uani 1 1 d . . . . .
C01F C 0.6391(4) 0.5526(4) 0.6174(2) 0.0530(14) Uani 1 1 d . . . . .
C01G C 0.7086(4) 0.7840(4) 0.8456(2) 0.0528(14) Uani 1 1 d . . . . .
C01H C 0.3775(4) 0.2029(4) 0.6470(3) 0.0548(14) Uani 1 1 d . . . . .
N01I N 0.3586(4) 0.3283(4) 0.8091(2) 0.0688(15) Uani 1 1 d . . . . .
C01J C 0.5119(5) 0.4801(4) 0.9165(2) 0.0524(14) Uani 1 1 d . . . . .
C01K C 0.3993(5) 0.3599(4) 0.6795(2) 0.0547(14) Uani 1 1 d . . . . .
C01L C 1.1014(5) 0.5626(5) 0.9628(3) 0.0620(16) Uani 1 1 d . . . . .
C01M C 0.4629(4) 0.4473(4) 0.7129(2) 0.0523(14) Uani 1 1 d . . . . .
C01N C 0.5693(5) 0.7720(4) 0.7523(2) 0.0547(14) Uani 1 1 d . . . . .
H01N H 0.521755 0.767495 0.720714 0.066 Uiso 1 1 calc R . . . .
C01O C 0.4234(4) 0.4511(4) 0.9394(2) 0.0524(14) Uani 1 1 d . . . . .
H01O H 0.404846 0.391555 0.956916 0.063 Uiso 1 1 calc R . . . .
C01P C 0.4720(4) 0.5430(4) 0.7084(2) 0.0518(14) Uani 1 1 d . . . . .
H01P H 0.437393 0.570964 0.681246 0.062 Uiso 1 1 calc R . . . .
C01Q C 0.7620(5) 0.7934(4) 0.6804(3) 0.0577(15) Uani 1 1 d . . . . .
C01R C 0.5812(5) 0.3413(4) 0.9445(2) 0.0564(15) Uani 1 1 d . . . . .
H01R H 0.524878 0.310758 0.963069 0.068 Uiso 1 1 calc R . . . .
C01S C 0.5736(5) 0.3066(4) 0.5599(3) 0.0612(16) Uani 1 1 d . . . . .
C01T C 0.4205(5) 0.1200(4) 0.6432(2) 0.0550(14) Uani 1 1 d . . . . .
C01U C 0.6904(5) 0.8682(4) 0.8271(3) 0.0562(15) Uani 1 1 d . . . . .
H01U H 0.724817 0.929216 0.845950 0.067 Uiso 1 1 calc R . . . .
C01V C 0.3931(4) 0.5970(4) 0.9109(3) 0.0596(15) Uani 1 1 d . . . . .
H01V H 0.352877 0.639245 0.909071 0.072 Uiso 1 1 calc R . . . .
C01W C 0.7225(5) 0.6933(4) 0.6577(3) 0.0553(14) Uani 1 1 d . . . . .
C01X C 0.8029(4) 0.3440(4) 0.7261(3) 0.0552(15) Uani 1 1 d . . . . .
C01Y C 0.7705(5) 0.7726(4) 0.8951(3) 0.0564(15) Uani 1 1 d . . . . .
C01Z C 0.7412(5) 0.3469(4) 0.9158(2) 0.0582(15) Uani 1 1 d . . . . .
H01Z H 0.795537 0.320873 0.915416 0.070 Uiso 1 1 calc R . . . .
C020 C 0.3723(4) 0.0366(4) 0.6091(3) 0.0570(15) Uani 1 1 d . . . . .
H020 H 0.310320 0.029683 0.587049 0.068 Uiso 1 1 calc R . . . .
C021 C 0.8977(5) 0.3885(4) 0.7057(3) 0.0570(15) Uani 1 1 d . . . . .
C022 C 0.6594(5) 0.3026(4) 0.9439(3) 0.0570(15) Uani 1 1 d . . . . .
H022 H 0.657548 0.245554 0.962624 0.068 Uiso 1 1 calc R . . . .
C023 C 1.1142(5) 0.6906(4) 0.7207(3) 0.0575(15) Uani 1 1 d . . . . .
C024 C 0.6361(5) 0.6459(4) 0.6226(2) 0.0558(14) Uani 1 1 d . . . . .
H024 H 0.586308 0.672037 0.606061 0.067 Uiso 1 1 calc R . . . .
C025 C 0.2810(5) 0.1931(4) 0.6212(3) 0.0591(15) Uani 1 1 d . . . . .
H025 H 0.241103 0.134123 0.601965 0.071 Uiso 1 1 calc R . . . .
C026 C 0.4370(5) 0.2067(4) 0.8319(3) 0.0577(15) Uani 1 1 d . . . . .
C027 C 0.4186(5) -0.0371(4) 0.6086(3) 0.0644(17) Uani 1 1 d . . . . .
H027 H 0.389688 -0.093291 0.584405 0.077 Uiso 1 1 calc R . . . .
C028 C 0.6680(5) 0.2711(4) 0.7658(2) 0.0560(15) Uani 1 1 d . . . . .
C029 C 0.3501(4) 0.2437(4) 0.8326(3) 0.0587(15) Uani 1 1 d . . . . .
C02A C 0.6228(5) 0.8615(4) 0.7818(3) 0.0593(15) Uani 1 1 d . . . . .
H02A H 0.610838 0.918981 0.769228 0.071 Uiso 1 1 calc R . . . .
C02B C 0.9121(5) 0.4871(4) 0.8498(2) 0.0555(15) Uani 1 1 d . . . . .
H02B H 0.947917 0.446294 0.865659 0.067 Uiso 1 1 calc R . . . .
C02C C 0.4297(5) 0.3562(5) 0.5332(3) 0.0655(17) Uani 1 1 d . . . . .
H02C H 0.363471 0.343036 0.514726 0.079 Uiso 1 1 calc R . . . .
C02D C 0.8746(5) 0.7353(4) 0.9902(3) 0.0608(16) Uani 1 1 d . . . . .
H02D H 0.907855 0.720967 1.023452 0.073 Uiso 1 1 calc R . . . .
C02E C 1.0384(5) 0.5970(4) 0.7900(3) 0.0575(15) Uani 1 1 d . . . . .
C02F C 0.5743(4) 0.4649(4) 0.5868(3) 0.0562(15) Uani 1 1 d . . . . .
C02G C 0.8072(4) 0.6624(4) 0.9552(3) 0.0551(15) Uani 1 1 d . . . . .
H02G H 0.797732 0.597363 0.964599 0.066 Uiso 1 1 calc R . . . .
C02H C 0.4782(5) 0.4473(4) 0.5605(3) 0.0593(15) Uani 1 1 d . . . . .
H02H H 0.445448 0.495789 0.560781 0.071 Uiso 1 1 calc R . . . .
C02I C 0.3056(4) 0.3576(4) 0.6541(3) 0.0586(15) Uani 1 1 d . . . . .
H02I H 0.282873 0.412775 0.656640 0.070 Uiso 1 1 calc R . . . .
C02J C 0.8395(4) 0.8493(4) 0.9286(3) 0.0559(15) Uani 1 1 d . . . . .
H02J H 0.849537 0.914374 0.918996 0.067 Uiso 1 1 calc R . . . .
C02K C 0.6384(5) 0.2463(4) 0.5624(3) 0.0563(15) Uani 1 1 d . . . . .
C02L C 0.9315(5) 0.5216(4) 0.5814(3) 0.0607(16) Uani 1 1 d . . . . .
C02M C 0.9448(4) 0.5604(4) 0.8136(2) 0.0524(14) Uani 1 1 d . . . . .
C02N C 1.1650(5) 0.7832(4) 0.6369(3) 0.0616(16) Uani 1 1 d . . . . .
H02N H 1.230205 0.775956 0.642745 0.074 Uiso 1 1 calc R . . . .
C02O C 0.8919(5) 0.8296(4) 0.9750(3) 0.0660(17) Uani 1 1 d . . . . .
H02O H 0.940466 0.880888 0.997017 0.079 Uiso 1 1 calc R . . . .
C02P C 0.3613(5) 0.5093(4) 0.9368(3) 0.0595(15) Uani 1 1 d . . . . .
H02P H 0.299222 0.490562 0.952027 0.071 Uiso 1 1 calc R . . . .
C02Q C 0.9594(5) 0.9034(4) 0.7927(3) 0.0637(16) Uani 1 1 d . . . . .
C02R C 0.9618(5) 0.4802(4) 0.6315(3) 0.0617(16) Uani 1 1 d . . . . .
C02S C 0.6020(5) 0.1403(4) 0.8287(3) 0.0605(15) Uani 1 1 d . . . . .
H02S H 0.659727 0.119610 0.827273 0.073 Uiso 1 1 calc R . . . .
C02T C 0.4770(5) 0.2857(5) 0.5328(3) 0.0635(16) Uani 1 1 d . . . . .
H02T H 0.444014 0.224051 0.514311 0.076 Uiso 1 1 calc R . . . .
C02U C 0.7302(4) 0.8697(4) 0.6593(3) 0.0569(15) Uani 1 1 d . . . . .
H02U H 0.678561 0.858373 0.629023 0.068 Uiso 1 1 calc R . . . .
C02V C 1.0941(4) 0.7469(4) 0.6737(3) 0.0552(14) Uani 1 1 d . . . . .
C02W C 0.9966(5) 0.9810(4) 0.8336(3) 0.0679(18) Uani 1 1 d . . . . .
H02W H 0.971093 1.034614 0.831760 0.081 Uiso 1 1 calc R . . . .
C02X C 0.7923(5) 0.5238(4) 0.5208(3) 0.0616(16) Uani 1 1 d . . . . .
H02X H 0.721641 0.501789 0.510424 0.074 Uiso 1 1 calc R . . . .
C02Y C 0.6118(5) 0.1516(4) 0.5385(3) 0.0664(17) Uani 1 1 d . . . . .
H02Y H 0.545950 0.121715 0.520270 0.080 Uiso 1 1 calc R . . . .
C02Z C 1.2070(5) 0.6785(4) 0.7394(3) 0.0622(16) Uani 1 1 d . . . . .
H02Z H 1.264188 0.706499 0.720875 0.075 Uiso 1 1 calc R . . . .
C030 C 1.1301(4) 0.5833(4) 0.8107(3) 0.0625(16) Uani 1 1 d . . . . .
H030 H 1.134074 0.545743 0.841904 0.075 Uiso 1 1 calc R . . . .
C031 C 0.7718(5) 0.2889(4) 0.7713(2) 0.0537(14) Uani 1 1 d . . . . .
H031 H 0.812302 0.268409 0.799189 0.064 Uiso 1 1 calc R . . . .
C032 C 0.8801(5) 0.8976(4) 0.7471(3) 0.0616(16) Uani 1 1 d . . . . .
C033 C 1.2145(5) 0.6254(4) 0.7849(3) 0.0636(16) Uani 1 1 d . . . . .
H033 H 1.277376 0.617736 0.798525 0.076 Uiso 1 1 calc R . . . .
C034 C 0.7988(5) 0.2376(4) 0.5901(2) 0.0596(15) Uani 1 1 d . . . . .
H034 H 0.865077 0.266818 0.608004 0.072 Uiso 1 1 calc R . . . .
C035 C 0.5253(5) 0.0923(4) 0.8589(3) 0.0648(16) Uani 1 1 d . . . . .
H035 H 0.529010 0.037536 0.878598 0.078 Uiso 1 1 calc R . . . .
C036 C 0.8501(5) 0.9762(4) 0.7286(3) 0.0654(17) Uani 1 1 d . . . . .
H036 H 0.879764 1.038843 0.746457 0.078 Uiso 1 1 calc R . . . .
C037 C 0.2447(5) 0.2722(4) 0.6246(3) 0.0627(16) Uani 1 1 d . . . . .
H037 H 0.179741 0.268325 0.607113 0.075 Uiso 1 1 calc R . . . .
N038 N 0.6357(5) 0.7822(5) 1.0041(3) 0.0876(19) Uani 1 1 d . . . . .
C039 C 0.7757(5) 0.9611(5) 0.6833(3) 0.0700(18) Uani 1 1 d . . . . .
H039 H 0.756635 1.014278 0.669231 0.084 Uiso 1 1 calc R . . . .
C03A C 0.7763(6) 0.1461(4) 0.5673(3) 0.0733(19) Uani 1 1 d . . . . .
H03A H 0.826051 0.113869 0.569417 0.088 Uiso 1 1 calc R . . . .
C03B C 0.9926(5) 0.3830(5) 0.7259(3) 0.0686(17) Uani 1 1 d . . . . .
H03B H 1.001630 0.348901 0.757907 0.082 Uiso 1 1 calc R . . . .
C03C C 1.0689(5) 0.9795(4) 0.8759(3) 0.0665(17) Uani 1 1 d . . . . .
H03C H 1.094046 1.031674 0.903099 0.080 Uiso 1 1 calc R . . . .
C03D C 1.1373(5) 0.8302(4) 0.5915(3) 0.0637(16) Uani 1 1 d . . . . .
H03D H 1.184336 0.856282 0.566282 0.076 Uiso 1 1 calc R . . . .
C03E C 1.1046(5) 0.9005(4) 0.8780(3) 0.0735(19) Uani 1 1 d . . . . .
H03E H 1.155701 0.897273 0.906209 0.088 Uiso 1 1 calc R . . . .
C03F C 0.4443(5) 0.1256(4) 0.8595(3) 0.0628(16) Uani 1 1 d . . . . .
H03F H 0.391054 0.092280 0.879539 0.075 Uiso 1 1 calc R . . . .
C03G C 1.0623(5) 0.8248(4) 0.8368(3) 0.0676(18) Uani 1 1 d . . . . .
H03G H 1.084729 0.769376 0.839040 0.081 Uiso 1 1 calc R . . . .
C03H C 1.0821(5) 0.6553(5) 0.9648(3) 0.0716(18) Uani 1 1 d . . . . .
H03H H 1.026262 0.653822 0.936562 0.107 Uiso 1 1 calc GR . . . .
H03N H 1.142470 0.706579 0.957536 0.107 Uiso 1 1 calc GR . . . .
H03V H 1.064600 0.668137 1.001467 0.107 Uiso 1 1 calc GR . . . .
C03I C 0.5048(5) -0.0275(4) 0.6427(3) 0.0687(18) Uani 1 1 d . . . . .
H03I H 0.534126 -0.078508 0.644496 0.082 Uiso 1 1 calc R . . . .
C03J C 0.9955(5) 0.5847(4) 0.5484(3) 0.0690(18) Uani 1 1 d . . . . .
H03J H 1.066273 0.604044 0.558434 0.083 Uiso 1 1 calc R . . . .
C03K C 1.0739(5) 0.4293(5) 0.6976(3) 0.0708(18) Uani 1 1 d . . . . .
H03K H 1.139179 0.426932 0.710763 0.085 Uiso 1 1 calc R . . . .
C03L C 0.6833(6) 0.1012(5) 0.5418(3) 0.078(2) Uani 1 1 d . . . . .
H03L H 0.666253 0.036827 0.526316 0.093 Uiso 1 1 calc R . . . .
C03M C 0.1970(5) 0.3247(5) 0.8353(3) 0.0706(18) Uani 1 1 d . . . . .
H03M H 0.144848 0.353782 0.835565 0.085 Uiso 1 1 calc R . . . .
C03N C 0.6368(5) 0.8565(5) 0.9920(3) 0.0751(19) Uani 1 1 d . . . . .
C03O C 0.9746(5) 0.8013(5) 0.6212(3) 0.0729(19) Uani 1 1 d . . . . .
H03O H 0.908426 0.806297 0.615156 0.088 Uiso 1 1 calc R . . . .
C03P C 0.9565(6) 0.6180(5) 0.5023(3) 0.076(2) Uani 1 1 d . . . . .
H03P H 0.999396 0.662520 0.480808 0.091 Uiso 1 1 calc R . . . .
C03Q C 0.2834(6) 0.3675(5) 0.8109(3) 0.077(2) Uani 1 1 d . . . . .
H03Q H 0.289802 0.427661 0.794592 0.092 Uiso 1 1 calc R . . . .
C03R C 0.8526(5) 0.5862(5) 0.4869(3) 0.0684(17) Uani 1 1 d . . . . .
H03R H 0.823838 0.606547 0.454054 0.082 Uiso 1 1 calc R . . . .
C03S C 0.2653(6) 0.2001(6) 0.8586(4) 0.088(2) Uani 1 1 d . . . . .
H03S H 0.260560 0.141608 0.876404 0.106 Uiso 1 1 calc R . . . .
C03T C 1.0608(5) 0.4791(5) 0.6502(3) 0.0685(18) Uani 1 1 d . . . . .
H03T H 1.116126 0.511026 0.631221 0.082 Uiso 1 1 calc R . . . .
C03U C 0.5497(6) 0.0590(4) 0.6753(3) 0.077(2) Uani 1 1 d . . . . .
H03U H 0.611759 0.066833 0.697490 0.092 Uiso 1 1 calc R . . . .
B03V B 0.3382(6) 0.6651(5) 0.5943(3) 0.0611(18) Uani 1 1 d . . . . .
C03W C 1.0427(5) 0.8389(5) 0.5831(3) 0.0663(17) Uani 1 1 d . . . . .
H03W H 1.023336 0.870047 0.551821 0.080 Uiso 1 1 calc R . . . .
C03X C 0.1904(6) 0.2392(5) 0.8587(3) 0.085(2) Uani 1 1 d . . . . .
H03X H 0.132142 0.206906 0.875371 0.102 Uiso 1 1 calc R . . . .
B03Y B 0.8091(6) 0.9082(5) 0.5183(3) 0.0636(19) Uani 1 1 d . . . . .
B03Z B 0.8781(6) 0.1541(5) 0.8977(4) 0.069(2) Uani 1 1 d . . . . .
C040 C 0.6384(7) 0.9534(5) 0.9746(4) 0.099(3) Uani 1 1 d . . . . .
H04A H 0.594383 0.947162 0.939715 0.148 Uiso 1 1 calc GR . . . .
H04B H 0.707249 0.990901 0.969260 0.148 Uiso 1 1 calc GR . . . .
H04C H 0.614733 0.986721 1.003190 0.148 Uiso 1 1 calc GR . . . .
B041 B 1.3601(7) 0.8391(6) 0.9061(4) 0.072(2) Uani 1 1 d . . . . .
N042 N 1.2017(9) 1.0002(11) 0.7496(5) 0.197(6) Uani 1 1 d . . . . .
C043 C 1.2682(10) 0.9693(9) 0.7531(5) 0.126(4) Uani 1 1 d . . . . .
C044 C 1.3572(9) 0.9304(8) 0.7564(5) 0.142(4) Uani 1 1 d . . . . .
H04D H 1.361024 0.902592 0.719866 0.213 Uiso 1 1 calc GR . . . .
H04E H 1.348838 0.880174 0.783275 0.213 Uiso 1 1 calc GR . . . .
H04F H 1.419199 0.983157 0.768014 0.213 Uiso 1 1 calc GR . . . .
N045 N 0.9937(8) 1.1966(8) 0.6526(8) 0.247(8) Uani 1 1 d . . . . .
C046 C 1.0570(8) 1.0517(7) 0.6495(5) 0.147(4) Uani 1 1 d . . . . .
H04G H 1.094120 1.056428 0.617261 0.220 Uiso 1 1 calc GR . . . .
H04H H 1.000544 0.991718 0.645501 0.220 Uiso 1 1 calc GR . . . .
H04I H 1.101987 1.051542 0.683182 0.220 Uiso 1 1 calc GR . . . .
C047 C 1.0206(8) 1.1310(8) 0.6532(8) 0.183(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00C 1.886(4) . ?
Fe01 N00K 1.997(5) . ?
Fe01 N00N 1.898(4) . ?
Fe01 N00P 1.975(5) . ?
Fe01 N00S 2.011(5) . ?
Fe01 N00X 1.972(5) . ?
Fe02 N00L 2.006(5) . ?
Fe02 N00M 1.975(6) . ?
Fe02 N00U 1.899(5) . ?
Fe02 N00Y 2.006(5) . ?
Fe02 N00Z 1.959(5) . ?
Fe02 N012 1.902(5) . ?
Fe03 N00O 2.114(5) . ?
Fe03 N00Q 2.123(5) . ?
Fe03 N00W 2.157(5) . ?
Fe03 N011 2.150(5) . ?
Fe03 N013 2.274(5) . ?
Fe03 N014 2.331(5) . ?
F004 B03Y 1.410(8) . ?
F005 B03Y 1.405(8) . ?
F006 B03V 1.411(8) . ?
F007 B03V 1.355(8) . ?
F008 B03Y 1.395(8) . ?
F009 B03Z 1.393(8) . ?
F00A B03Y 1.366(8) . ?
F00B B03V 1.392(8) . ?
N00C C01C 1.357(8) . ?
N00C C01E 1.370(7) . ?
F00D B041 1.390(9) . ?
F00E B03Z 1.372(9) . ?
F00F B041 1.357(9) . ?
F00G B03Z 1.404(10) . ?
F00H B03Z 1.379(9) . ?
F00I B03V 1.384(8) . ?
F00J B041 1.364(8) . ?
N00K C019 1.370(7) . ?
N00K C01J 1.381(7) . ?
N00L N00W 1.358(6) . ?
N00L C01F 1.381(7) . ?
N00M C02L 1.362(8) . ?
N00M C02X 1.348(8) . ?
N00N C01B 1.353(7) . ?
N00N C01G 1.362(7) . ?
N00O C023 1.349(8) . ?
N00O C02E 1.339(7) . ?
N00P N00V 1.343(6) . ?
N00P C01A 1.362(7) . ?
N00Q C01Q 1.331(8) . ?
N00Q C032 1.359(8) . ?
N00R C01H 1.342(7) . ?
N00R C01K 1.356(7) . ?
N00S N011 1.371(6) . ?
N00S C01D 1.369(7) . ?
N00T N00Z 1.355(7) . ?
N00T C028 1.357(7) . ?
N00U C021 1.378(8) . ?
N00U C02R 1.321(8) . ?
N00V C01M 1.370(7) . ?
N00W C01W 1.371(7) . ?
N00X C01Y 1.377(7) . ?
N00X C02G 1.353(7) . ?
N00Y C02K 1.391(8) . ?
N00Y C034 1.334(7) . ?
N00Z C01X 1.376(7) . ?
N010 C018 1.338(7) . ?
N010 C026 1.363(8) . ?
N011 C02M 1.386(7) . ?
N012 C01S 1.367(7) . ?
N012 C02F 1.366(7) . ?
N013 C02V 1.349(8) . ?
N013 C03O 1.364(8) . ?
N014 C02Q 1.362(7) . ?
N014 C03G 1.309(8) . ?
N015 C01L 1.148(8) . ?
N016 C01T 1.365(7) . ?
N016 C03U 1.340(8) . ?
F017 B041 1.397(10) . ?
C018 C028 1.460(8) . ?
C018 C02S 1.415(8) . ?
C019 C01V 1.353(8) . ?
C01A C01B 1.456(8) . ?
C01A C01P 1.398(8) . ?
C01B C01N 1.396(7) . ?
C01C C01J 1.483(8) . ?
C01C C01R 1.390(8) . ?
C01D C01E 1.425(8) . ?
C01D C02B 1.378(8) . ?
C01E C01Z 1.396(8) . ?
C01F C024 1.371(8) . ?
C01F C02F 1.454(8) . ?
C01G C01U 1.396(8) . ?
C01G C01Y 1.451(8) . ?
C01H C01T 1.506(8) . ?
C01H C025 1.397(8) . ?
N01I C029 1.344(8) . ?
N01I C03Q 1.348(8) . ?
C01J C01O 1.370(8) . ?
C01K C01M 1.475(8) . ?
C01K C02I 1.385(8) . ?
C01L C03H 1.452(9) . ?
C01M C01P 1.363(7) . ?
C01N C02A 1.421(8) . ?
C01O C02P 1.385(8) . ?
C01Q C01W 1.460(8) . ?
C01Q C02U 1.402(8) . ?
C01R C022 1.378(8) . ?
C01S C02K 1.440(9) . ?
C01S C02T 1.386(9) . ?
C01T C020 1.395(8) . ?
C01U C02A 1.357(8) . ?
C01V C02P 1.404(8) . ?
C01W C024 1.386(8) . ?
C01X C021 1.441(8) . ?
C01X C031 1.404(8) . ?
C01Y C02J 1.407(8) . ?
C01Z C022 1.393(9) . ?
C020 C027 1.410(8) . ?
C021 C03B 1.397(9) . ?
C023 C02V 1.471(8) . ?
C023 C02Z 1.398(8) . ?
C025 C037 1.393(8) . ?
C026 C029 1.477(8) . ?
C026 C03F 1.394(8) . ?
C027 C03I 1.362(9) . ?
C028 C031 1.394(9) . ?
C029 C03S 1.394(9) . ?
C02B C02M 1.397(8) . ?
C02C C02H 1.404(9) . ?
C02C C02T 1.380(9) . ?
C02D C02G 1.386(8) . ?
C02D C02O 1.381(8) . ?
C02E C02M 1.449(8) . ?
C02E C030 1.406(8) . ?
C02F C02H 1.378(8) . ?
C02I C037 1.404(8) . ?
C02J C02O 1.365(8) . ?
C02K C02Y 1.405(8) . ?
C02L C02R 1.449(9) . ?
C02L C03J 1.408(9) . ?
C02N C02V 1.404(9) . ?
C02N C03D 1.392(8) . ?
C02Q C02W 1.419(9) . ?
C02Q C032 1.466(9) . ?
C02R C03T 1.421(9) . ?
C02S C035 1.388(9) . ?
C02U C039 1.373(8) . ?
C02W C03C 1.371(9) . ?
C02X C03R 1.394(9) . ?
C02Y C03L 1.407(10) . ?
C02Z C033 1.376(8) . ?
C030 C033 1.384(9) . ?
C032 C036 1.400(8) . ?
C034 C03A 1.358(8) . ?
C035 C03F 1.365(8) . ?
C036 C039 1.399(9) . ?
N038 C03N 1.121(8) . ?
C03A C03L 1.345(10) . ?
C03B C03K 1.400(10) . ?
C03C C03E 1.384(8) . ?
C03D C03W 1.368(9) . ?
C03E C03G 1.411(9) . ?
C03I C03U 1.403(9) . ?
C03J C03P 1.359(10) . ?
C03K C03T 1.399(9) . ?
C03M C03Q 1.389(10) . ?
C03M C03X 1.360(9) . ?
C03N C040 1.472(10) . ?
C03O C03W 1.406(9) . ?
C03P C03R 1.397(10) . ?
C03S C03X 1.339(9) . ?
N042 C043 1.150(17) . ?
C043 C044 1.515(16) . ?
N045 C047 1.127(13) . ?
C046 C047 1.398(13) . ?

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
N00C Fe01 N00K 80.2(2) . . ?
N00C Fe01 N00N 174.4(2) . . ?
N00C Fe01 N00P 100.95(19) . . ?
N00C Fe01 N00S 79.4(2) . . ?
N00C Fe01 N00X 98.6(2) . . ?
N00K Fe01 N00S 159.51(19) . . ?
N00N Fe01 N00K 94.34(19) . . ?
N00N Fe01 N00P 79.60(19) . . ?
N00N Fe01 N00S 106.1(2) . . ?
N00N Fe01 N00X 80.8(2) . . ?
N00P Fe01 N00K 88.37(19) . . ?
N00P Fe01 N00S 96.37(19) . . ?
N00X Fe01 N00K 94.06(19) . . ?
N00X Fe01 N00P 160.42(19) . . ?
N00X Fe01 N00S 88.11(19) . . ?
N00L Fe02 N00Y 161.0(2) . . ?
N00M Fe02 N00L 87.3(2) . . ?
N00M Fe02 N00Y 95.11(19) . . ?
N00U Fe02 N00L 104.6(2) . . ?
N00U Fe02 N00M 80.4(2) . . ?
N00U Fe02 N00Y 94.4(2) . . ?
N00U Fe02 N00Z 80.4(2) . . ?
N00U Fe02 N012 174.7(2) . . ?
N00Z Fe02 N00L 95.79(19) . . ?
N00Z Fe02 N00M 160.7(2) . . ?
N00Z Fe02 N00Y 88.19(19) . . ?
N012 Fe02 N00L 80.5(2) . . ?
N012 Fe02 N00M 99.0(2) . . ?
N012 Fe02 N00Y 80.5(2) . . ?
N012 Fe02 N00Z 100.4(2) . . ?
N00O Fe03 N00Q 150.9(2) . . ?
N00O Fe03 N00W 124.29(18) . . ?
N00O Fe03 N011 78.06(18) . . ?
N00O Fe03 N013 72.37(19) . . ?
N00O Fe03 N014 84.73(17) . . ?
N00Q Fe03 N00W 77.05(19) . . ?
N00Q Fe03 N011 119.86(19) . . ?
N00Q Fe03 N013 89.25(19) . . ?
N00Q Fe03 N014 72.97(19) . . ?
N00W Fe03 N013 90.87(19) . . ?
N00W Fe03 N014 149.92(17) . . ?
N011 Fe03 N00W 101.93(18) . . ?
N011 Fe03 N013 150.02(18) . . ?
N011 Fe03 N014 90.98(18) . . ?
N013 Fe03 N014 91.13(19) . . ?
C01C N00C Fe01 120.3(4) . . ?
C01C N00C C01E 119.2(5) . . ?
C01E N00C Fe01 120.5(4) . . ?
C019 N00K Fe01 128.7(4) . . ?
C019 N00K C01J 115.6(5) . . ?
C01J N00K Fe01 115.4(4) . . ?
N00W N00L Fe02 138.2(4) . . ?
N00W N00L C01F 106.9(4) . . ?
C01F N00L Fe02 112.7(4) . . ?
C02L N00M Fe02 114.4(5) . . ?
C02X N00M Fe02 126.8(5) . . ?
C02X N00M C02L 118.5(6) . . ?
C01B N00N Fe01 119.5(4) . . ?
C01B N00N C01G 120.6(5) . . ?
C01G N00N Fe01 119.0(4) . . ?
C023 N00O Fe03 121.5(4) . . ?
C02E N00O Fe03 116.3(4) . . ?
C02E N00O C023 120.4(5) . . ?
N00V N00P Fe01 138.7(4) . . ?
N00V N00P C01A 105.3(5) . . ?
C01A N00P Fe01 115.3(4) . . ?
C01Q N00Q Fe03 116.6(4) . . ?
C01Q N00Q C032 120.7(5) . . ?
C032 N00Q Fe03 120.4(4) . . ?
C01H N00R C01K 118.1(5) . . ?
N011 N00S Fe01 138.7(3) . . ?
C01D N00S Fe01 113.2(4) . . ?
C01D N00S N011 106.5(4) . . ?
N00Z N00T C028 111.8(5) . . ?
C021 N00U Fe02 118.4(4) . . ?
C02R N00U Fe02 118.6(5) . . ?
C02R N00U C021 122.2(5) . . ?
N00P N00V C01M 110.9(4) . . ?
N00L N00W Fe03 139.6(4) . . ?
N00L N00W C01W 107.5(5) . . ?
C01W N00W Fe03 112.3(4) . . ?
C01Y N00X Fe01 114.3(4) . . ?
C02G N00X Fe01 128.6(4) . . ?
C02G N00X C01Y 116.8(5) . . ?
C02K N00Y Fe02 112.9(4) . . ?
C034 N00Y Fe02 129.9(4) . . ?
C034 N00Y C02K 117.1(5) . . ?
N00T N00Z Fe02 139.6(4) . . ?
N00T N00Z C01X 104.7(5) . . ?
C01X N00Z Fe02 115.4(4) . . ?
C018 N010 C026 119.3(5) . . ?
N00S N011 Fe03 139.7(4) . . ?
N00S N011 C02M 108.4(4) . . ?
C02M N011 Fe03 110.7(4) . . ?
C01S N012 Fe02 119.8(4) . . ?
C02F N012 Fe02 119.8(4) . . ?
C02F N012 C01S 120.4(5) . . ?
C02V N013 Fe03 115.0(4) . . ?
C02V N013 C03O 119.0(6) . . ?
C03O N013 Fe03 126.0(4) . . ?
C02Q N014 Fe03 113.6(4) . . ?
C03G N014 Fe03 127.1(4) . . ?
C03G N014 C02Q 118.4(5) . . ?
C03U N016 C01T 118.2(5) . . ?
N010 C018 C028 117.5(5) . . ?
N010 C018 C02S 122.9(6) . . ?
C02S C018 C028 119.6(5) . . ?
C01V C019 N00K 123.4(6) . . ?
N00P C01A C01B 113.1(5) . . ?
N00P C01A C01P 110.7(5) . . ?
C01P C01A C01B 136.2(5) . . ?
N00N C01B C01A 111.2(5) . . ?
N00N C01B C01N 122.6(5) . . ?
C01N C01B C01A 126.0(6) . . ?
N00C C01C C01J 112.0(5) . . ?
N00C C01C C01R 121.6(5) . . ?
C01R C01C C01J 126.4(6) . . ?
N00S C01D C01E 115.0(5) . . ?
N00S C01D C02B 111.5(5) . . ?
C02B C01D C01E 133.5(5) . . ?
N00C C01E C01D 110.6(5) . . ?
N00C C01E C01Z 121.2(6) . . ?
C01Z C01E C01D 128.2(5) . . ?
N00L C01F C02F 114.9(5) . . ?
C024 C01F N00L 111.0(5) . . ?
C024 C01F C02F 134.1(6) . . ?
N00N C01G C01U 120.0(5) . . ?
N00N C01G C01Y 111.3(5) . . ?
C01U C01G C01Y 128.5(5) . . ?
N00R C01H C01T 116.9(5) . . ?
N00R C01H C025 123.2(5) . . ?
C025 C01H C01T 119.9(5) . . ?
C029 N01I C03Q 118.3(6) . . ?
N00K C01J C01C 111.6(5) . . ?
C01O C01J N00K 123.5(5) . . ?
C01O C01J C01C 124.9(5) . . ?
N00R C01K C01M 117.6(5) . . ?
N00R C01K C02I 122.7(5) . . ?
C02I C01K C01M 119.7(5) . . ?
N015 C01L C03H 178.5(7) . . ?
N00V C01M C01K 120.2(5) . . ?
C01P C01M N00V 108.0(5) . . ?
C01P C01M C01K 131.8(5) . . ?
C01B C01N C02A 115.2(6) . . ?
C01J C01O C02P 119.5(5) . . ?
C01M C01P C01A 105.1(5) . . ?
N00Q C01Q C01W 114.0(5) . . ?
N00Q C01Q C02U 121.9(6) . . ?
C02U C01Q C01W 124.0(6) . . ?
C022 C01R C01C 119.1(6) . . ?
N012 C01S C02K 111.1(5) . . ?
N012 C01S C02T 120.9(6) . . ?
C02T C01S C02K 127.9(6) . . ?
N016 C01T C01H 115.4(5) . . ?
N016 C01T C020 122.3(5) . . ?
C020 C01T C01H 122.2(5) . . ?
C02A C01U C01G 118.9(5) . . ?
C019 C01V C02P 120.3(5) . . ?
N00W C01W C01Q 118.1(5) . . ?
N00W C01W C024 110.6(5) . . ?
C024 C01W C01Q 131.3(5) . . ?
N00Z C01X C021 113.3(5) . . ?
N00Z C01X C031 111.2(5) . . ?
C031 C01X C021 135.5(6) . . ?
N00X C01Y C01G 113.8(5) . . ?
N00X C01Y C02J 121.3(6) . . ?
C02J C01Y C01G 124.8(5) . . ?
C022 C01Z C01E 118.5(6) . . ?
C01T C020 C027 117.9(6) . . ?
N00U C021 C01X 111.4(5) . . ?
N00U C021 C03B 120.2(6) . . ?
C03B C021 C01X 128.2(6) . . ?
C01R C022 C01Z 120.3(5) . . ?
N00O C023 C02V 113.2(5) . . ?
N00O C023 C02Z 120.8(6) . . ?
C02Z C023 C02V 126.0(6) . . ?
C01F C024 C01W 104.0(5) . . ?
C037 C025 C01H 118.2(6) . . ?
N010 C026 C029 118.0(5) . . ?
N010 C026 C03F 119.1(5) . . ?
C03F C026 C029 122.9(6) . . ?
C03I C027 C020 119.8(6) . . ?
N00T C028 C018 119.8(6) . . ?
N00T C028 C031 108.1(5) . . ?
C031 C028 C018 132.1(6) . . ?
N01I C029 C026 116.0(5) . . ?
N01I C029 C03S 119.5(6) . . ?
C03S C029 C026 124.4(6) . . ?
C01U C02A C01N 122.6(6) . . ?
C01D C02B C02M 104.6(5) . . ?
C02T C02C C02H 120.8(6) . . ?
C02O C02D C02G 117.8(6) . . ?
N00O C02E C02M 113.8(5) . . ?
N00O C02E C030 121.0(6) . . ?
C030 C02E C02M 125.1(6) . . ?
N012 C02F C01F 110.7(5) . . ?
N012 C02F C02H 120.8(6) . . ?
C02H C02F C01F 128.6(6) . . ?
N00X C02G C02D 124.3(6) . . ?
C02F C02H C02C 118.6(6) . . ?
C01K C02I C037 118.7(5) . . ?
C02O C02J C01Y 119.5(6) . . ?
N00Y C02K C01S 115.2(5) . . ?
N00Y C02K C02Y 119.8(6) . . ?
C02Y C02K C01S 124.9(6) . . ?
N00M C02L C02R 112.7(6) . . ?
N00M C02L C03J 120.7(6) . . ?
C03J C02L C02R 126.6(6) . . ?
N011 C02M C02B 108.9(5) . . ?
N011 C02M C02E 119.0(5) . . ?
C02B C02M C02E 132.1(5) . . ?
C03D C02N C02V 118.3(6) . . ?
C02J C02O C02D 120.3(6) . . ?
C01O C02P C01V 117.7(6) . . ?
N014 C02Q C02W 119.9(6) . . ?
N014 C02Q C032 115.6(5) . . ?
C02W C02Q C032 124.5(6) . . ?
N00U C02R C02L 113.0(6) . . ?
N00U C02R C03T 120.7(6) . . ?
C03T C02R C02L 126.2(7) . . ?
C035 C02S C018 117.7(6) . . ?
C02C C02T C01S 118.5(6) . . ?
C039 C02U C01Q 118.3(6) . . ?
N013 C02V C023 115.8(5) . . ?
N013 C02V C02N 121.9(6) . . ?
C02N C02V C023 122.2(5) . . ?
C03C C02W C02Q 120.7(6) . . ?
N00M C02X C03R 122.8(7) . . ?
C02K C02Y C03L 119.6(6) . . ?
C033 C02Z C023 119.2(6) . . ?
C033 C030 C02E 118.7(6) . . ?
C028 C031 C01X 104.3(5) . . ?
N00Q C032 C02Q 115.2(5) . . ?
N00Q C032 C036 120.0(6) . . ?
C036 C032 C02Q 124.8(6) . . ?
C02Z C033 C030 119.8(6) . . ?
N00Y C034 C03A 124.9(7) . . ?
C03F C035 C02S 118.5(6) . . ?
C039 C036 C032 118.9(6) . . ?
C025 C037 C02I 119.1(6) . . ?
C02U C039 C036 120.2(6) . . ?
C03L C03A C034 119.9(7) . . ?
C021 C03B C03K 118.0(7) . . ?
C02W C03C C03E 118.7(6) . . ?
C03W C03D C02N 120.2(6) . . ?
C03C C03E C03G 117.4(7) . . ?
C035 C03F C026 122.4(6) . . ?
N014 C03G C03E 124.7(6) . . ?
C027 C03I C03U 118.9(6) . . ?
C03P C03J C02L 120.3(7) . . ?
C03T C03K C03B 121.2(7) . . ?
C03A C03L C02Y 118.7(6) . . ?
C03X C03M C03Q 116.9(6) . . ?
N038 C03N C040 178.5(9) . . ?
N013 C03O C03W 121.2(6) . . ?
C03J C03P C03R 119.3(7) . . ?
N01I C03Q C03M 123.5(6) . . ?
C02X C03R C03P 118.3(7) . . ?
C03X C03S C029 121.1(7) . . ?
C03K C03T C02R 117.7(7) . . ?
N016 C03U C03I 122.7(7) . . ?
F007 B03V F006 111.9(5) . . ?
F007 B03V F00B 109.9(6) . . ?
F007 B03V F00I 111.6(6) . . ?
F00B B03V F006 110.4(6) . . ?
F00I B03V F006 105.7(6) . . ?
F00I B03V F00B 107.1(5) . . ?
C03D C03W C03O 119.2(6) . . ?
C03S C03X C03M 120.6(7) . . ?
F005 B03Y F004 108.5(5) . . ?
F008 B03Y F004 108.9(6) . . ?
F008 B03Y F005 106.9(6) . . ?
F00A B03Y F004 110.8(6) . . ?
F00A B03Y F005 111.1(6) . . ?
F00A B03Y F008 110.6(6) . . ?
F009 B03Z F00G 108.7(6) . . ?
F00E B03Z F009 109.0(6) . . ?
F00E B03Z F00G 111.3(7) . . ?
F00E B03Z F00H 109.4(7) . . ?
F00H B03Z F009 110.9(7) . . ?
F00H B03Z F00G 107.5(6) . . ?
F00D B041 F017 106.5(7) . . ?
F00F B041 F00D 111.4(7) . . ?
F00F B041 F00J 111.1(7) . . ?
F00F B041 F017 108.6(7) . . ?
F00J B041 F00D 111.9(6) . . ?
F00J B041 F017 107.1(7) . . ?
N042 C043 C044 178.3(16) . . ?
N045 C047 C046 175(2) . . ?

_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_TR_2017_Fe3_390nm_05mj_300ps
_database_code_depnum_ccdc_archive 'CCDC 1942205'
loop_
_audit_author_name
_audit_author_address
'jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_05mj_300ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_TR_2017_Fe3_390nm_05mj_300ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.327 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_300ps 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.89 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_300ps_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 0)[ 1-1 0] Est.d BASF       0.77 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 03:56 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe2.90 N28'
_chemical_formula_weight         2177.07
_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 0.0052 0.0023 '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 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0546(4)
_cell_length_b                   14.5151(4)
_cell_length_c                   24.3279(6)
_cell_angle_alpha                91.319(2)
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                107.594(2)
_cell_volume                     4695.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3275
_diffrn_reflns_av_unetI/netI     0.6924
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            147012
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.496
_diffrn_reflns_theta_min         0.937
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.830
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8185
_reflns_number_total             17598
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.0111(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3058
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      0.940
_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)+(0.1584P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.66594(6) 0.58193(5) 0.85163(4) 0.0506(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75264(6) 0.42058(6) 0.62472(4) 0.0537(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90305(7) 0.69646(6) 0.73368(4) 0.0477(3) Uani 0.9 1 d . . P . .
F004 F 0.8668(3) 0.9518(3) 0.56841(15) 0.0708(10) Uani 1 1 d . . . . .
F005 F 0.8322(3) 0.9753(2) 0.47702(15) 0.0705(10) Uani 1 1 d . . . . .
F006 F 0.3843(3) 0.7317(3) 0.63905(18) 0.0826(12) Uani 1 1 d . . . . .
F007 F 0.2788(3) 0.7000(3) 0.55811(16) 0.0819(12) Uani 1 1 d . . . . .
F008 F 0.7079(3) 0.8887(3) 0.52382(18) 0.0810(11) Uani 1 1 d . . . . .
F009 F 0.8322(3) 0.1066(3) 0.84682(18) 0.0871(13) Uani 1 1 d . . . . .
F00A F 0.8301(3) 0.8253(3) 0.50403(18) 0.0896(13) Uani 1 1 d . . . . .
F00B F 0.4088(3) 0.6399(3) 0.56718(18) 0.0888(13) Uani 1 1 d . . . . .
N00C N 0.6644(3) 0.4689(3) 0.88823(19) 0.0476(11) Uani 1 1 d . . . . .
F00D F 1.4257(4) 0.8243(3) 0.8706(2) 0.0956(14) Uani 1 1 d . . . . .
F00E F 0.9447(4) 0.1090(3) 0.92075(18) 0.0971(15) Uani 1 1 d . . . . .
F00F F 1.2714(3) 0.7661(3) 0.8998(2) 0.0954(14) Uani 1 1 d . . . . .
F00G F 0.8029(4) 0.1527(3) 0.9318(2) 0.0978(14) Uani 1 1 d . . . . .
F00H F 0.9286(3) 0.2499(3) 0.8912(2) 0.0933(13) Uani 1 1 d . . . . .
F00I F 0.2829(3) 0.5822(3) 0.61711(19) 0.0924(13) Uani 1 1 d . . . . .
F00J F 1.3453(3) 0.9269(3) 0.9007(2) 0.0889(13) Uani 1 1 d . . . . .
N00K N 0.5427(4) 0.5643(3) 0.88938(19) 0.0504(11) Uani 1 1 d . . . . .
N00L N 0.7257(4) 0.5437(3) 0.6460(2) 0.0541(12) Uani 1 1 d . . . . .
N00M N 0.8298(4) 0.4933(3) 0.5683(2) 0.0591(13) Uani 1 1 d . . . . .
N00N N 0.6585(3) 0.6965(3) 0.8190(2) 0.0487(11) Uani 1 1 d . . . . .
N00O N 1.0317(4) 0.6498(3) 0.7463(2) 0.0556(12) Uani 1 1 d . . . . .
N00P N 0.5767(4) 0.5266(3) 0.78294(19) 0.0498(11) Uani 1 1 d . . . . .
N00Q N 0.8349(4) 0.8079(3) 0.7227(2) 0.0577(12) Uani 1 1 d . . . . .
N00R N 0.4366(4) 0.2843(3) 0.6758(2) 0.0544(12) Uani 1 1 d . . . . .
N00S N 0.7906(4) 0.5574(3) 0.8284(2) 0.0527(12) Uani 1 1 d . . . . .
N00T N 0.6410(4) 0.3131(3) 0.7200(2) 0.0566(13) Uani 1 1 d . . . . .
H00T H 0.578967 0.311361 0.708436 0.068 Uiso 1 1 calc R . . . .
N00U N 0.8859(4) 0.4369(3) 0.6582(2) 0.0561(12) Uani 1 1 d . . . . .
N00V N 0.5266(3) 0.4395(3) 0.7576(2) 0.0511(12) Uani 1 1 d . . . . .
H00V H 0.534379 0.384527 0.768470 0.061 Uiso 1 1 calc R . . . .
N00W N 0.7770(4) 0.6310(3) 0.67197(19) 0.0512(11) Uani 1 1 d . . . . .
N00X N 0.7544(4) 0.6780(3) 0.9085(2) 0.0547(12) Uani 1 1 d . . . . .
N00Y N 0.7342(4) 0.2891(3) 0.5889(2) 0.0580(13) Uani 1 1 d . . . . .
N00Z N 0.7229(4) 0.3576(3) 0.6939(2) 0.0568(13) Uani 1 1 d . . . . .
N010 N 0.5127(4) 0.2543(3) 0.8024(2) 0.0580(13) Uani 1 1 d . . . . .
N011 N 0.8683(4) 0.6021(3) 0.8007(2) 0.0524(12) Uani 1 1 d . . . . .
N012 N 0.6212(4) 0.3944(3) 0.5873(2) 0.0544(12) Uani 1 1 d . . . . .
N013 N 1.0025(4) 0.7578(3) 0.6669(2) 0.0628(14) Uani 1 1 d . . . . .
N014 N 0.9928(4) 0.8249(3) 0.7960(2) 0.0595(13) Uani 1 1 d . . . . .
N015 N 1.1157(4) 0.4892(4) 0.9601(3) 0.0730(15) Uani 1 1 d . . . . .
N016 N 0.5078(4) 0.1308(4) 0.6764(2) 0.0666(14) Uani 1 1 d . . . . .
F017 F 1.4075(4) 0.8404(4) 0.9606(2) 0.1080(16) Uani 1 1 d . . . . .
C018 C 0.5919(4) 0.2209(4) 0.7999(3) 0.0544(15) Uani 1 1 d . . . . .
C019 C 0.4817(4) 0.6220(4) 0.8884(3) 0.0560(15) Uani 1 1 d . . . . .
H019 H 0.501998 0.682046 0.871459 0.067 Uiso 1 1 calc R . . . .
C01A C 0.5439(4) 0.5903(4) 0.7524(2) 0.0493(13) Uani 1 1 d . . . . .
C01B C 0.5911(5) 0.6906(4) 0.7735(2) 0.0521(14) Uani 1 1 d . . . . .
C01C C 0.5857(4) 0.4259(4) 0.9178(2) 0.0525(14) Uani 1 1 d . . . . .
C01D C 0.8167(4) 0.4875(4) 0.8568(2) 0.0509(14) Uani 1 1 d . . . . .
C01E C 0.7400(5) 0.4294(4) 0.8883(3) 0.0545(14) Uani 1 1 d . . . . .
C01F C 0.6390(4) 0.5523(4) 0.6176(2) 0.0517(14) Uani 1 1 d . . . . .
C01G C 0.7083(4) 0.7840(4) 0.8458(3) 0.0539(14) Uani 1 1 d . . . . .
C01H C 0.3759(5) 0.2020(4) 0.6470(3) 0.0542(14) Uani 1 1 d . . . . .
N01I N 0.3578(5) 0.3276(4) 0.8092(2) 0.0725(16) Uani 1 1 d . . . . .
C01J C 0.5127(5) 0.4802(4) 0.9158(2) 0.0514(14) Uani 1 1 d . . . . .
C01K C 0.3979(5) 0.3593(4) 0.6798(3) 0.0533(14) Uani 1 1 d . . . . .
C01L C 1.1016(5) 0.5631(5) 0.9629(3) 0.0611(16) Uani 1 1 d . . . . .
C01M C 0.4617(4) 0.4469(4) 0.7129(3) 0.0534(14) Uani 1 1 d . . . . .
C01N C 0.5685(5) 0.7721(4) 0.7525(3) 0.0582(15) Uani 1 1 d . . . . .
H01N H 0.520618 0.767563 0.721039 0.070 Uiso 1 1 calc R . . . .
C01O C 0.4227(5) 0.4512(4) 0.9395(3) 0.0547(14) Uani 1 1 d . . . . .
H01O H 0.403955 0.392123 0.957554 0.066 Uiso 1 1 calc R . . . .
C01P C 0.4712(4) 0.5428(4) 0.7087(3) 0.0539(14) Uani 1 1 d . . . . .
H01P H 0.436060 0.571060 0.681878 0.065 Uiso 1 1 calc R . . . .
C01Q C 0.7639(5) 0.7936(4) 0.6800(3) 0.0567(15) Uani 1 1 d . . . . .
C01R C 0.5818(4) 0.3418(4) 0.9449(2) 0.0534(14) Uani 1 1 d . . . . .
H01R H 0.526011 0.311503 0.963942 0.064 Uiso 1 1 calc R . . . .
C01S C 0.5736(5) 0.3073(4) 0.5597(3) 0.0602(16) Uani 1 1 d . . . . .
C01T C 0.4209(5) 0.1200(4) 0.6432(3) 0.0573(15) Uani 1 1 d . . . . .
C01U C 0.6905(4) 0.8675(4) 0.8276(3) 0.0548(15) Uani 1 1 d . . . . .
H01U H 0.724934 0.928219 0.846735 0.066 Uiso 1 1 calc R . . . .
C01V C 0.3930(5) 0.5975(4) 0.9107(3) 0.0589(15) Uani 1 1 d . . . . .
H01V H 0.352757 0.639661 0.908798 0.071 Uiso 1 1 calc R . . . .
C01W C 0.7229(5) 0.6934(4) 0.6573(3) 0.0564(15) Uani 1 1 d . . . . .
C01X C 0.8028(5) 0.3436(4) 0.7262(3) 0.0574(15) Uani 1 1 d . . . . .
C01Y C 0.7698(4) 0.7719(4) 0.8953(3) 0.0547(15) Uani 1 1 d . . . . .
C01Z C 0.7409(5) 0.3468(4) 0.9161(2) 0.0536(14) Uani 1 1 d . . . . .
H01Z H 0.795698 0.321398 0.915929 0.064 Uiso 1 1 calc R . . . .
C020 C 0.3731(5) 0.0364(4) 0.6092(3) 0.0612(16) Uani 1 1 d . . . . .
H020 H 0.311133 0.029533 0.587049 0.073 Uiso 1 1 calc R . . . .
C021 C 0.8985(5) 0.3890(4) 0.7054(3) 0.0574(15) Uani 1 1 d . . . . .
C022 C 0.6598(5) 0.3029(4) 0.9438(3) 0.0563(15) Uani 1 1 d . . . . .
H022 H 0.657753 0.245479 0.962223 0.068 Uiso 1 1 calc R . . . .
C023 C 1.1140(5) 0.6910(4) 0.7211(3) 0.0557(15) Uani 1 1 d . . . . .
C024 C 0.6367(5) 0.6465(4) 0.6229(3) 0.0567(15) Uani 1 1 d . . . . .
H024 H 0.586961 0.672815 0.606547 0.068 Uiso 1 1 calc R . . . .
C025 C 0.2822(5) 0.1938(4) 0.6211(3) 0.0584(15) Uani 1 1 d . . . . .
H025 H 0.243486 0.135470 0.600682 0.070 Uiso 1 1 calc R . . . .
C026 C 0.4374(5) 0.2066(4) 0.8323(3) 0.0597(16) Uani 1 1 d . . . . .
C027 C 0.4183(5) -0.0366(4) 0.6086(3) 0.0624(16) Uani 1 1 d . . . . .
H027 H 0.388442 -0.093391 0.584996 0.075 Uiso 1 1 calc R . . . .
C028 C 0.6682(5) 0.2718(4) 0.7664(2) 0.0515(14) Uani 1 1 d . . . . .
C029 C 0.3494(5) 0.2444(4) 0.8324(3) 0.0645(17) Uani 1 1 d . . . . .
C02A C 0.6226(5) 0.8619(4) 0.7818(3) 0.0580(15) Uani 1 1 d . . . . .
H02A H 0.611408 0.919670 0.769257 0.070 Uiso 1 1 calc R . . . .
C02B C 0.9124(4) 0.4876(4) 0.8495(3) 0.0518(14) Uani 1 1 d . . . . .
H02B H 0.948691 0.447034 0.865233 0.062 Uiso 1 1 calc R . . . .
C02C C 0.4292(5) 0.3562(5) 0.5335(3) 0.0632(16) Uani 1 1 d . . . . .
H02C H 0.362313 0.342238 0.515835 0.076 Uiso 1 1 calc R . . . .
C02D C 0.8742(5) 0.7354(4) 0.9901(3) 0.0601(16) Uani 1 1 d . . . . .
H02D H 0.907288 0.720419 1.023189 0.072 Uiso 1 1 calc R . . . .
C02E C 1.0380(5) 0.5967(4) 0.7906(3) 0.0584(16) Uani 1 1 d . . . . .
C02F C 0.5739(4) 0.4643(4) 0.5867(3) 0.0559(15) Uani 1 1 d . . . . .
C02G C 0.8058(4) 0.6622(4) 0.9547(3) 0.0577(15) Uani 1 1 d . . . . .
H02G H 0.795282 0.597115 0.964290 0.069 Uiso 1 1 calc R . . . .
C02H C 0.4782(5) 0.4479(4) 0.5601(3) 0.0605(16) Uani 1 1 d . . . . .
H02H H 0.446268 0.497057 0.559740 0.073 Uiso 1 1 calc R . . . .
C02I C 0.3058(5) 0.3578(4) 0.6537(3) 0.0608(16) Uani 1 1 d . . . . .
H02I H 0.284334 0.413798 0.655008 0.073 Uiso 1 1 calc R . . . .
C02J C 0.8393(5) 0.8490(4) 0.9289(3) 0.0560(15) Uani 1 1 d . . . . .
H02J H 0.849063 0.913975 0.919167 0.067 Uiso 1 1 calc R . . . .
C02K C 0.6391(5) 0.2455(4) 0.5621(3) 0.0562(15) Uani 1 1 d . . . . .
C02L C 0.9314(5) 0.5216(4) 0.5811(3) 0.0629(17) Uani 1 1 d . . . . .
C02M C 0.9429(4) 0.5599(4) 0.8142(3) 0.0541(14) Uani 1 1 d . . . . .
C02N C 1.1650(5) 0.7827(4) 0.6370(3) 0.0604(16) Uani 1 1 d . . . . .
H02N H 1.230360 0.775953 0.643052 0.073 Uiso 1 1 calc R . . . .
C02O C 0.8923(5) 0.8302(4) 0.9755(3) 0.0630(17) Uani 1 1 d . . . . .
H02O H 0.940913 0.881496 0.997470 0.076 Uiso 1 1 calc R . . . .
C02P C 0.3617(5) 0.5099(4) 0.9363(3) 0.0623(16) Uani 1 1 d . . . . .
H02P H 0.299368 0.491266 0.951300 0.075 Uiso 1 1 calc R . . . .
C02Q C 0.9598(5) 0.9031(4) 0.7927(3) 0.0619(16) Uani 1 1 d . . . . .
C02R C 0.9638(5) 0.4807(4) 0.6312(3) 0.0595(16) Uani 1 1 d . . . . .
C02S C 0.6023(5) 0.1402(4) 0.8282(3) 0.0598(16) Uani 1 1 d . . . . .
H02S H 0.659928 0.119328 0.826518 0.072 Uiso 1 1 calc R . . . .
C02T C 0.4778(5) 0.2857(5) 0.5328(3) 0.0658(17) Uani 1 1 d . . . . .
H02T H 0.445536 0.224204 0.514051 0.079 Uiso 1 1 calc R . . . .
C02U C 0.7310(5) 0.8698(4) 0.6591(3) 0.0642(17) Uani 1 1 d . . . . .
H02U H 0.678774 0.858410 0.629180 0.077 Uiso 1 1 calc R . . . .
C02V C 1.0946(4) 0.7467(4) 0.6733(3) 0.0565(15) Uani 1 1 d . . . . .
C02W C 0.9961(5) 0.9815(4) 0.8329(3) 0.0650(17) Uani 1 1 d . . . . .
H02W H 0.970656 1.035126 0.830704 0.078 Uiso 1 1 calc R . . . .
C02X C 0.7920(5) 0.5238(4) 0.5208(3) 0.0612(16) Uani 1 1 d . . . . .
H02X H 0.721479 0.501125 0.510062 0.073 Uiso 1 1 calc R . . . .
C02Y C 0.6120(5) 0.1512(4) 0.5384(3) 0.0648(17) Uani 1 1 d . . . . .
H02Y H 0.545847 0.121545 0.520445 0.078 Uiso 1 1 calc R . . . .
C02Z C 1.2063(5) 0.6779(5) 0.7390(3) 0.0627(16) Uani 1 1 d . . . . .
H02Z H 1.263247 0.704830 0.720102 0.075 Uiso 1 1 calc R . . . .
C030 C 1.1302(5) 0.5827(4) 0.8108(3) 0.0628(16) Uani 1 1 d . . . . .
H030 H 1.134707 0.544956 0.841776 0.075 Uiso 1 1 calc R . . . .
C031 C 0.7717(5) 0.2899(4) 0.7710(2) 0.0528(14) Uani 1 1 d . . . . .
H031 H 0.812435 0.269714 0.798948 0.063 Uiso 1 1 calc R . . . .
C032 C 0.8789(5) 0.8976(4) 0.7473(3) 0.0617(16) Uani 1 1 d . . . . .
C033 C 1.2131(5) 0.6246(4) 0.7849(3) 0.0636(17) Uani 1 1 d . . . . .
H033 H 1.276029 0.617103 0.798578 0.076 Uiso 1 1 calc R . . . .
C034 C 0.7994(5) 0.2378(4) 0.5906(3) 0.0605(16) Uani 1 1 d . . . . .
H034 H 0.865299 0.267170 0.608882 0.073 Uiso 1 1 calc R . . . .
C035 C 0.5249(5) 0.0914(4) 0.8589(3) 0.0642(17) Uani 1 1 d . . . . .
H035 H 0.528412 0.036401 0.878438 0.077 Uiso 1 1 calc R . . . .
C036 C 0.8497(5) 0.9764(4) 0.7283(3) 0.0641(17) Uani 1 1 d . . . . .
H036 H 0.879382 1.039025 0.746112 0.077 Uiso 1 1 calc R . . . .
C037 C 0.2436(5) 0.2716(4) 0.6248(3) 0.0631(17) Uani 1 1 d . . . . .
H037 H 0.177608 0.266529 0.608450 0.076 Uiso 1 1 calc R . . . .
N038 N 0.6368(5) 0.7818(4) 1.0041(3) 0.088(2) Uani 1 1 d . . . . .
C039 C 0.7773(5) 0.9616(5) 0.6835(3) 0.0655(17) Uani 1 1 d . . . . .
H039 H 0.758868 1.015030 0.669215 0.079 Uiso 1 1 calc R . . . .
C03A C 0.7767(6) 0.1458(5) 0.5675(3) 0.0726(19) Uani 1 1 d . . . . .
H03A H 0.826228 0.113350 0.569710 0.087 Uiso 1 1 calc R . . . .
C03B C 0.9938(5) 0.3838(5) 0.7256(3) 0.0683(18) Uani 1 1 d . . . . .
H03B H 1.003219 0.350030 0.757725 0.082 Uiso 1 1 calc R . . . .
C03C C 1.0694(5) 0.9794(4) 0.8757(3) 0.0657(17) Uani 1 1 d . . . . .
H03C H 1.094998 1.031963 0.902665 0.079 Uiso 1 1 calc R . . . .
C03D C 1.1365(5) 0.8296(4) 0.5912(3) 0.0626(16) Uani 1 1 d . . . . .
H03D H 1.182982 0.854787 0.565646 0.075 Uiso 1 1 calc R . . . .
C03E C 1.1045(5) 0.9003(4) 0.8786(3) 0.0708(18) Uani 1 1 d . . . . .
H03E H 1.154130 0.896359 0.907400 0.085 Uiso 1 1 calc R . . . .
C03F C 0.4435(5) 0.1259(4) 0.8598(3) 0.0626(16) Uani 1 1 d . . . . .
H03F H 0.390156 0.093178 0.880024 0.075 Uiso 1 1 calc R . . . .
C03G C 1.0634(5) 0.8258(4) 0.8367(3) 0.0684(18) Uani 1 1 d . . . . .
H03G H 1.088350 0.771848 0.837913 0.082 Uiso 1 1 calc R . . . .
C03H C 1.0835(5) 0.6557(5) 0.9650(3) 0.0732(19) Uani 1 1 d . . . . .
H03H H 1.025020 0.653483 0.938442 0.110 Uiso 1 1 calc GR . . . .
H03N H 1.142622 0.706040 0.955430 0.110 Uiso 1 1 calc GR . . . .
H03V H 1.070371 0.670610 1.002383 0.110 Uiso 1 1 calc GR . . . .
C03I C 0.5057(5) -0.0263(5) 0.6419(3) 0.0680(18) Uani 1 1 d . . . . .
H03I H 0.536257 -0.076420 0.642709 0.082 Uiso 1 1 calc R . . . .
C03J C 0.9950(5) 0.5842(4) 0.5492(3) 0.0706(19) Uani 1 1 d . . . . .
H03J H 1.065632 0.603639 0.559781 0.085 Uiso 1 1 calc R . . . .
C03K C 1.0724(5) 0.4286(5) 0.6977(3) 0.0704(18) Uani 1 1 d . . . . .
H03K H 1.137504 0.425613 0.710783 0.084 Uiso 1 1 calc R . . . .
C03L C 0.6825(6) 0.1009(5) 0.5414(3) 0.075(2) Uani 1 1 d . . . . .
H03L H 0.665322 0.036787 0.525464 0.090 Uiso 1 1 calc R . . . .
C03M C 0.1964(6) 0.3251(5) 0.8351(3) 0.0718(18) Uani 1 1 d . . . . .
H03M H 0.144815 0.354780 0.835699 0.086 Uiso 1 1 calc R . . . .
C03N C 0.6371(5) 0.8571(5) 0.9919(3) 0.0741(19) Uani 1 1 d . . . . .
C03O C 0.9752(6) 0.8015(5) 0.6214(3) 0.075(2) Uani 1 1 d . . . . .
H03O H 0.909017 0.806307 0.615543 0.089 Uiso 1 1 calc R . . . .
C03P C 0.9566(6) 0.6185(5) 0.5022(3) 0.075(2) Uani 1 1 d . . . . .
H03P H 0.999496 0.662470 0.480387 0.090 Uiso 1 1 calc R . . . .
C03Q C 0.2840(6) 0.3676(5) 0.8106(3) 0.077(2) Uani 1 1 d . . . . .
H03Q H 0.291141 0.427760 0.794216 0.092 Uiso 1 1 calc R . . . .
C03R C 0.8517(6) 0.5862(5) 0.4876(3) 0.0704(18) Uani 1 1 d . . . . .
H03R H 0.822338 0.607157 0.455193 0.084 Uiso 1 1 calc R . . . .
C03S C 0.2671(6) 0.1998(5) 0.8583(4) 0.087(2) Uani 1 1 d . . . . .
H03S H 0.263888 0.141889 0.876420 0.104 Uiso 1 1 calc R . . . .
C03T C 1.0609(5) 0.4789(5) 0.6506(3) 0.0681(18) Uani 1 1 d . . . . .
H03T H 1.116956 0.510850 0.632141 0.082 Uiso 1 1 calc R . . . .
C03U C 0.5491(5) 0.0589(4) 0.6746(3) 0.0716(19) Uani 1 1 d . . . . .
H03U H 0.611167 0.066614 0.696759 0.086 Uiso 1 1 calc R . . . .
B03V B 0.3383(6) 0.6653(5) 0.5943(3) 0.0597(18) Uani 1 1 d . . . . .
C03W C 1.0422(5) 0.8392(5) 0.5832(3) 0.0693(18) Uani 1 1 d . . . . .
H03W H 1.022705 0.870836 0.552198 0.083 Uiso 1 1 calc R . . . .
C03X C 0.1893(6) 0.2387(6) 0.8581(4) 0.090(2) Uani 1 1 d . . . . .
H03X H 0.130478 0.205354 0.873962 0.108 Uiso 1 1 calc R . . . .
B03Y B 0.8096(6) 0.9094(5) 0.5185(4) 0.065(2) Uani 1 1 d . . . . .
B03Z B 0.8781(6) 0.1547(6) 0.8974(3) 0.066(2) Uani 1 1 d . . . . .
C040 C 0.6398(6) 0.9541(5) 0.9747(4) 0.088(2) Uani 1 1 d . . . . .
H04A H 0.593012 0.948306 0.941031 0.131 Uiso 1 1 calc GR . . . .
H04B H 0.708088 0.989739 0.967438 0.131 Uiso 1 1 calc GR . . . .
H04C H 0.620220 0.988925 1.004337 0.131 Uiso 1 1 calc GR . . . .
B041 B 1.3597(7) 0.8392(6) 0.9065(4) 0.076(2) Uani 1 1 d . . . . .
N042 N 1.2040(9) 0.9981(11) 0.7503(6) 0.194(7) Uani 1 1 d . . . . .
C043 C 1.2700(10) 0.9673(9) 0.7541(4) 0.125(4) Uani 1 1 d . . . . .
C044 C 1.3592(9) 0.9306(8) 0.7561(5) 0.133(4) Uani 1 1 d . . . . .
H04D H 1.356644 0.894576 0.721182 0.200 Uiso 1 1 calc GR . . . .
H04E H 1.358144 0.887909 0.786824 0.200 Uiso 1 1 calc GR . . . .
H04F H 1.421081 0.985524 0.761726 0.200 Uiso 1 1 calc GR . . . .
N045 N 0.9967(7) 1.1972(8) 0.6500(8) 0.247(9) Uani 1 1 d . . . . .
C046 C 1.0556(8) 1.0527(7) 0.6496(5) 0.143(4) Uani 1 1 d . . . . .
H04G H 1.093990 1.057226 0.617858 0.214 Uiso 1 1 calc GR . . . .
H04H H 0.997838 0.993784 0.644584 0.214 Uiso 1 1 calc GR . . . .
H04I H 1.098796 1.050517 0.683615 0.214 Uiso 1 1 calc GR . . . .
C047 C 1.0221(8) 1.1328(8) 0.6533(8) 0.198(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00C 1.880(4) . ?
Fe01 N00K 1.998(5) . ?
Fe01 N00N 1.886(5) . ?
Fe01 N00P 1.972(5) . ?
Fe01 N00S 2.024(5) . ?
Fe01 N00X 1.975(5) . ?
Fe02 N00L 2.004(5) . ?
Fe02 N00M 1.968(6) . ?
Fe02 N00U 1.903(5) . ?
Fe02 N00Y 2.011(5) . ?
Fe02 N00Z 1.958(5) . ?
Fe02 N012 1.894(5) . ?
Fe03 N00O 2.109(5) . ?
Fe03 N00Q 2.123(5) . ?
Fe03 N00W 2.154(5) . ?
Fe03 N011 2.155(5) . ?
Fe03 N013 2.277(6) . ?
Fe03 N014 2.324(5) . ?
F004 B03Y 1.398(9) . ?
F005 B03Y 1.401(9) . ?
F006 B03V 1.398(8) . ?
F007 B03V 1.358(8) . ?
F008 B03Y 1.390(9) . ?
F009 B03Z 1.390(8) . ?
F00A B03Y 1.383(8) . ?
F00B B03V 1.379(8) . ?
N00C C01C 1.380(8) . ?
N00C C01E 1.352(7) . ?
F00D B041 1.399(10) . ?
F00E B03Z 1.386(8) . ?
F00F B041 1.359(10) . ?
F00G B03Z 1.412(9) . ?
F00H B03Z 1.368(9) . ?
F00I B03V 1.388(8) . ?
F00J B041 1.356(9) . ?
N00K C019 1.367(7) . ?
N00K C01J 1.365(7) . ?
N00L N00W 1.356(6) . ?
N00L C01F 1.376(7) . ?
N00M C02L 1.360(8) . ?
N00M C02X 1.359(8) . ?
N00N C01B 1.360(7) . ?
N00N C01G 1.361(7) . ?
N00O C023 1.350(8) . ?
N00O C02E 1.351(8) . ?
N00P N00V 1.344(6) . ?
N00P C01A 1.355(7) . ?
N00Q C01Q 1.327(8) . ?
N00Q C032 1.353(7) . ?
N00R C01H 1.366(7) . ?
N00R C01K 1.363(7) . ?
N00S N011 1.348(7) . ?
N00S C01D 1.357(7) . ?
N00T N00Z 1.369(7) . ?
N00T C028 1.361(7) . ?
N00U C021 1.379(8) . ?
N00U C02R 1.336(8) . ?
N00V C01M 1.371(7) . ?
N00W C01W 1.377(7) . ?
N00X C01Y 1.366(7) . ?
N00X C02G 1.332(8) . ?
N00Y C02K 1.377(8) . ?
N00Y C034 1.341(8) . ?
N00Z C01X 1.368(8) . ?
N010 C018 1.347(8) . ?
N010 C026 1.368(8) . ?
N011 C02M 1.381(7) . ?
N012 C01S 1.360(7) . ?
N012 C02F 1.370(7) . ?
N013 C02V 1.345(8) . ?
N013 C03O 1.366(8) . ?
N014 C02Q 1.351(7) . ?
N014 C03G 1.322(8) . ?
N015 C01L 1.150(8) . ?
N016 C01T 1.354(8) . ?
N016 C03U 1.341(8) . ?
F017 B041 1.408(10) . ?
C018 C028 1.450(9) . ?
C018 C02S 1.410(8) . ?
C019 C01V 1.363(9) . ?
C01A C01B 1.460(8) . ?
C01A C01P 1.400(8) . ?
C01B C01N 1.408(8) . ?
C01C C01J 1.469(8) . ?
C01C C01R 1.389(8) . ?
C01D C01E 1.456(8) . ?
C01D C02B 1.375(8) . ?
C01E C01Z 1.391(8) . ?
C01F C024 1.380(8) . ?
C01F C02F 1.461(8) . ?
C01G C01U 1.383(8) . ?
C01G C01Y 1.450(8) . ?
C01H C01T 1.513(8) . ?
C01H C025 1.367(8) . ?
N01I C029 1.323(8) . ?
N01I C03Q 1.337(9) . ?
C01J C01O 1.399(8) . ?
C01K C01M 1.475(8) . ?
C01K C02I 1.373(8) . ?
C01L C03H 1.443(9) . ?
C01M C01P 1.365(8) . ?
C01N C02A 1.424(8) . ?
C01O C02P 1.377(8) . ?
C01Q C01W 1.462(8) . ?
C01Q C02U 1.407(8) . ?
C01R C022 1.379(8) . ?
C01S C02K 1.465(9) . ?
C01S C02T 1.373(9) . ?
C01T C020 1.396(8) . ?
C01U C02A 1.370(8) . ?
C01V C02P 1.398(9) . ?
C01W C024 1.375(8) . ?
C01X C021 1.458(9) . ?
C01X C031 1.388(8) . ?
C01Y C02J 1.415(8) . ?
C01Z C022 1.380(9) . ?
C020 C027 1.392(8) . ?
C021 C03B 1.401(9) . ?
C023 C02V 1.481(9) . ?
C023 C02Z 1.392(8) . ?
C025 C037 1.398(8) . ?
C026 C029 1.497(9) . ?
C026 C03F 1.384(8) . ?
C027 C03I 1.362(9) . ?
C028 C031 1.389(8) . ?
C029 C03S 1.370(10) . ?
C02B C02M 1.368(8) . ?
C02C C02H 1.405(9) . ?
C02C C02T 1.393(9) . ?
C02D C02G 1.397(8) . ?
C02D C02O 1.384(8) . ?
C02E C02M 1.466(9) . ?
C02E C030 1.410(9) . ?
C02F C02H 1.378(8) . ?
C02I C037 1.410(8) . ?
C02J C02O 1.367(9) . ?
C02K C02Y 1.397(8) . ?
C02L C02R 1.457(9) . ?
C02L C03J 1.384(9) . ?
C02N C02V 1.387(9) . ?
C02N C03D 1.402(9) . ?
C02Q C02W 1.416(9) . ?
C02Q C032 1.481(9) . ?
C02R C03T 1.403(9) . ?
C02S C035 1.406(9) . ?
C02U C039 1.382(9) . ?
C02W C03C 1.390(9) . ?
C02X C03R 1.376(9) . ?
C02Y C03L 1.395(10) . ?
C02Z C033 1.384(9) . ?
C030 C033 1.367(9) . ?
C032 C036 1.399(8) . ?
C034 C03A 1.366(8) . ?
C035 C03F 1.382(9) . ?
C036 C039 1.374(9) . ?
N038 C03N 1.138(8) . ?
C03A C03L 1.364(10) . ?
C03B C03K 1.362(10) . ?
C03C C03E 1.381(8) . ?
C03D C03W 1.367(9) . ?
C03E C03G 1.409(9) . ?
C03I C03U 1.389(9) . ?
C03J C03P 1.380(10) . ?
C03K C03T 1.393(10) . ?
C03M C03Q 1.402(10) . ?
C03M C03X 1.366(10) . ?
C03N C040 1.468(10) . ?
C03O C03W 1.397(10) . ?
C03P C03R 1.408(10) . ?
C03S C03X 1.373(10) . ?
N042 C043 1.142(17) . ?
C043 C044 1.499(17) . ?
N045 C047 1.098(13) . ?
C046 C047 1.385(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
N00C Fe01 N00K 80.48(19) . . ?
N00C Fe01 N00N 174.7(2) . . ?
N00C Fe01 N00P 100.90(19) . . ?
N00C Fe01 N00S 78.96(19) . . ?
N00C Fe01 N00X 98.5(2) . . ?
N00K Fe01 N00S 159.43(18) . . ?
N00N Fe01 N00K 94.37(19) . . ?
N00N Fe01 N00P 79.91(19) . . ?
N00N Fe01 N00S 106.2(2) . . ?
N00N Fe01 N00X 80.7(2) . . ?
N00P Fe01 N00K 87.88(19) . . ?
N00P Fe01 N00S 96.69(19) . . ?
N00P Fe01 N00X 160.58(19) . . ?
N00X Fe01 N00K 94.34(19) . . ?
N00X Fe01 N00S 87.98(19) . . ?
N00L Fe02 N00Y 160.8(2) . . ?
N00M Fe02 N00L 86.7(2) . . ?
N00M Fe02 N00Y 95.3(2) . . ?
N00U Fe02 N00L 104.5(2) . . ?
N00U Fe02 N00M 79.9(2) . . ?
N00U Fe02 N00Y 94.6(2) . . ?
N00U Fe02 N00Z 80.4(2) . . ?
N00Z Fe02 N00L 96.6(2) . . ?
N00Z Fe02 N00M 160.1(2) . . ?
N00Z Fe02 N00Y 88.0(2) . . ?
N012 Fe02 N00L 80.7(2) . . ?
N012 Fe02 N00M 99.2(2) . . ?
N012 Fe02 N00U 174.5(2) . . ?
N012 Fe02 N00Y 80.1(2) . . ?
N012 Fe02 N00Z 100.7(2) . . ?
N00O Fe03 N00Q 151.1(2) . . ?
N00O Fe03 N00W 123.83(18) . . ?
N00O Fe03 N011 78.25(19) . . ?
N00O Fe03 N013 72.24(19) . . ?
N00O Fe03 N014 85.37(18) . . ?
N00Q Fe03 N00W 77.42(19) . . ?
N00Q Fe03 N011 119.53(19) . . ?
N00Q Fe03 N013 89.45(19) . . ?
N00Q Fe03 N014 72.60(19) . . ?
N00W Fe03 N011 101.63(18) . . ?
N00W Fe03 N013 91.11(19) . . ?
N00W Fe03 N014 149.88(17) . . ?
N011 Fe03 N013 150.12(18) . . ?
N011 Fe03 N014 90.72(18) . . ?
N013 Fe03 N014 91.47(19) . . ?
C01C N00C Fe01 119.6(4) . . ?
C01E N00C Fe01 122.2(4) . . ?
C01E N00C C01C 118.1(5) . . ?
C019 N00K Fe01 128.1(4) . . ?
C01J N00K Fe01 115.0(4) . . ?
C01J N00K C019 116.7(5) . . ?
N00W N00L Fe02 138.0(4) . . ?
N00W N00L C01F 107.5(4) . . ?
C01F N00L Fe02 112.8(4) . . ?
C02L N00M Fe02 115.3(5) . . ?
C02X N00M Fe02 126.7(4) . . ?
C02X N00M C02L 117.7(6) . . ?
C01B N00N Fe01 119.3(4) . . ?
C01B N00N C01G 120.1(5) . . ?
C01G N00N Fe01 119.7(4) . . ?
C023 N00O Fe03 121.3(4) . . ?
C023 N00O C02E 120.2(5) . . ?
C02E N00O Fe03 116.3(4) . . ?
N00V N00P Fe01 139.3(4) . . ?
N00V N00P C01A 104.7(5) . . ?
C01A N00P Fe01 115.6(4) . . ?
C01Q N00Q Fe03 115.8(4) . . ?
C01Q N00Q C032 120.4(5) . . ?
C032 N00Q Fe03 121.4(4) . . ?
C01K N00R C01H 116.6(5) . . ?
N011 N00S Fe01 138.1(4) . . ?
N011 N00S C01D 107.2(5) . . ?
C01D N00S Fe01 113.1(4) . . ?
C028 N00T N00Z 111.0(5) . . ?
C021 N00U Fe02 118.2(4) . . ?
C02R N00U Fe02 119.6(4) . . ?
C02R N00U C021 121.3(5) . . ?
N00P N00V C01M 111.6(4) . . ?
N00L N00W Fe03 140.4(4) . . ?
N00L N00W C01W 107.0(5) . . ?
C01W N00W Fe03 112.2(4) . . ?
C01Y N00X Fe01 114.0(4) . . ?
C02G N00X Fe01 128.3(4) . . ?
C02G N00X C01Y 117.4(5) . . ?
C02K N00Y Fe02 113.7(4) . . ?
C034 N00Y Fe02 128.9(4) . . ?
C034 N00Y C02K 117.3(5) . . ?
N00T N00Z Fe02 138.8(4) . . ?
C01X N00Z Fe02 116.1(4) . . ?
C01X N00Z N00T 104.8(5) . . ?
C018 N010 C026 119.1(5) . . ?
N00S N011 Fe03 140.7(4) . . ?
N00S N011 C02M 107.0(5) . . ?
C02M N011 Fe03 111.1(4) . . ?
C01S N012 Fe02 120.7(4) . . ?
C01S N012 C02F 119.3(5) . . ?
C02F N012 Fe02 120.0(4) . . ?
C02V N013 Fe03 115.7(4) . . ?
C02V N013 C03O 118.7(6) . . ?
C03O N013 Fe03 125.6(5) . . ?
C02Q N014 Fe03 114.3(4) . . ?
C03G N014 Fe03 127.6(4) . . ?
C03G N014 C02Q 117.7(5) . . ?
C03U N016 C01T 117.6(5) . . ?
N010 C018 C028 117.1(5) . . ?
N010 C018 C02S 122.8(6) . . ?
C02S C018 C028 120.0(5) . . ?
C01V C019 N00K 123.1(6) . . ?
N00P C01A C01B 112.9(5) . . ?
N00P C01A C01P 111.3(5) . . ?
C01P C01A C01B 135.8(5) . . ?
N00N C01B C01A 111.2(5) . . ?
N00N C01B C01N 122.7(5) . . ?
C01N C01B C01A 126.0(6) . . ?
N00C C01C C01J 111.4(5) . . ?
N00C C01C C01R 121.1(5) . . ?
C01R C01C C01J 127.5(6) . . ?
N00S C01D C01E 115.0(5) . . ?
N00S C01D C02B 111.5(5) . . ?
C02B C01D C01E 133.5(5) . . ?
N00C C01E C01D 109.3(5) . . ?
N00C C01E C01Z 122.9(6) . . ?
C01Z C01E C01D 127.8(6) . . ?
N00L C01F C024 110.4(5) . . ?
N00L C01F C02F 115.1(5) . . ?
C024 C01F C02F 134.4(6) . . ?
N00N C01G C01U 120.7(6) . . ?
N00N C01G C01Y 110.5(5) . . ?
C01U C01G C01Y 128.6(5) . . ?
N00R C01H C01T 115.4(5) . . ?
N00R C01H C025 123.3(5) . . ?
C025 C01H C01T 121.2(5) . . ?
C029 N01I C03Q 119.1(6) . . ?
N00K C01J C01C 113.0(5) . . ?
N00K C01J C01O 122.8(5) . . ?
C01O C01J C01C 124.2(5) . . ?
N00R C01K C01M 116.7(5) . . ?
N00R C01K C02I 123.5(5) . . ?
C02I C01K C01M 119.8(5) . . ?
N015 C01L C03H 178.6(7) . . ?
N00V C01M C01K 120.4(5) . . ?
C01P C01M N00V 107.4(5) . . ?
C01P C01M C01K 132.2(6) . . ?
C01B C01N C02A 115.1(6) . . ?
C02P C01O C01J 118.8(5) . . ?
C01M C01P C01A 105.0(5) . . ?
N00Q C01Q C01W 114.9(5) . . ?
N00Q C01Q C02U 121.8(6) . . ?
C02U C01Q C01W 123.4(6) . . ?
C022 C01R C01C 119.2(6) . . ?
N012 C01S C02K 110.8(5) . . ?
N012 C01S C02T 122.0(6) . . ?
C02T C01S C02K 127.1(6) . . ?
N016 C01T C01H 116.1(5) . . ?
N016 C01T C020 122.2(6) . . ?
C020 C01T C01H 121.7(6) . . ?
C02A C01U C01G 119.4(5) . . ?
C019 C01V C02P 119.7(6) . . ?
N00W C01W C01Q 117.4(6) . . ?
C024 C01W N00W 110.8(5) . . ?
C024 C01W C01Q 131.8(6) . . ?
N00Z C01X C021 112.8(6) . . ?
N00Z C01X C031 111.2(6) . . ?
C031 C01X C021 136.0(6) . . ?
N00X C01Y C01G 114.5(5) . . ?
N00X C01Y C02J 121.0(5) . . ?
C02J C01Y C01G 124.5(5) . . ?
C022 C01Z C01E 118.1(6) . . ?
C027 C020 C01T 118.4(6) . . ?
N00U C021 C01X 111.4(5) . . ?
N00U C021 C03B 120.3(6) . . ?
C03B C021 C01X 128.1(6) . . ?
C01R C022 C01Z 120.4(6) . . ?
N00O C023 C02V 113.6(5) . . ?
N00O C023 C02Z 121.3(6) . . ?
C02Z C023 C02V 125.1(6) . . ?
C01W C024 C01F 104.2(5) . . ?
C01H C025 C037 119.6(5) . . ?
N010 C026 C029 117.2(5) . . ?
N010 C026 C03F 120.1(6) . . ?
C03F C026 C029 122.7(6) . . ?
C03I C027 C020 119.8(6) . . ?
N00T C028 C018 119.5(5) . . ?
N00T C028 C031 107.7(5) . . ?
C031 C028 C018 132.8(6) . . ?
N01I C029 C026 116.3(6) . . ?
N01I C029 C03S 121.0(6) . . ?
C03S C029 C026 122.5(6) . . ?
C01U C02A C01N 122.0(6) . . ?
C02M C02B C01D 103.5(5) . . ?
C02T C02C C02H 120.6(6) . . ?
C02O C02D C02G 118.2(6) . . ?
N00O C02E C02M 113.5(5) . . ?
N00O C02E C030 120.5(6) . . ?
C030 C02E C02M 126.0(6) . . ?
N012 C02F C01F 110.3(5) . . ?
N012 C02F C02H 121.7(6) . . ?
C02H C02F C01F 128.0(6) . . ?
N00X C02G C02D 124.2(6) . . ?
C02F C02H C02C 117.9(6) . . ?
C01K C02I C037 118.9(6) . . ?
C02O C02J C01Y 120.1(6) . . ?
N00Y C02K C01S 114.3(5) . . ?
N00Y C02K C02Y 120.9(6) . . ?
C02Y C02K C01S 124.8(6) . . ?
N00M C02L C02R 113.0(6) . . ?
N00M C02L C03J 121.9(7) . . ?
C03J C02L C02R 125.0(7) . . ?
N011 C02M C02E 118.6(5) . . ?
C02B C02M N011 110.7(5) . . ?
C02B C02M C02E 130.7(5) . . ?
C02V C02N C03D 117.9(6) . . ?
C02J C02O C02D 119.0(6) . . ?
C01O C02P C01V 118.9(6) . . ?
N014 C02Q C02W 121.3(6) . . ?
N014 C02Q C032 115.7(5) . . ?
C02W C02Q C032 122.9(5) . . ?
N00U C02R C02L 111.3(6) . . ?
N00U C02R C03T 120.3(6) . . ?
C03T C02R C02L 128.2(7) . . ?
C035 C02S C018 117.9(6) . . ?
C01S C02T C02C 118.4(6) . . ?
C039 C02U C01Q 117.8(7) . . ?
N013 C02V C023 114.7(6) . . ?
N013 C02V C02N 122.6(6) . . ?
C02N C02V C023 122.7(6) . . ?
C03C C02W C02Q 119.4(6) . . ?
N00M C02X C03R 122.7(7) . . ?
C03L C02Y C02K 119.6(6) . . ?
C033 C02Z C023 118.4(6) . . ?
C033 C030 C02E 118.7(6) . . ?
C01X C031 C028 105.3(5) . . ?
N00Q C032 C02Q 114.3(5) . . ?
N00Q C032 C036 120.6(6) . . ?
C036 C032 C02Q 125.2(6) . . ?
C030 C033 C02Z 120.8(6) . . ?
N00Y C034 C03A 124.0(7) . . ?
C03F C035 C02S 118.1(6) . . ?
C039 C036 C032 118.9(6) . . ?
C025 C037 C02I 117.9(6) . . ?
C036 C039 C02U 120.5(6) . . ?
C03L C03A C034 119.7(7) . . ?
C03K C03B C021 117.8(7) . . ?
C03E C03C C02W 119.4(6) . . ?
C03W C03D C02N 120.5(6) . . ?
C03C C03E C03G 116.8(7) . . ?
C035 C03F C026 121.9(6) . . ?
N014 C03G C03E 125.3(6) . . ?
C027 C03I C03U 118.7(6) . . ?
C03P C03J C02L 120.5(7) . . ?
C03B C03K C03T 122.4(7) . . ?
C03A C03L C02Y 118.6(6) . . ?
C03X C03M C03Q 116.4(7) . . ?
N038 C03N C040 178.1(9) . . ?
N013 C03O C03W 121.6(7) . . ?
C03J C03P C03R 117.7(7) . . ?
N01I C03Q C03M 123.2(6) . . ?
C02X C03R C03P 119.4(7) . . ?
C029 C03S C03X 120.2(7) . . ?
C03K C03T C02R 117.9(7) . . ?
N016 C03U C03I 123.3(6) . . ?
F007 B03V F006 111.7(5) . . ?
F007 B03V F00B 110.1(6) . . ?
F007 B03V F00I 111.3(6) . . ?
F00B B03V F006 111.2(6) . . ?
F00B B03V F00I 106.6(5) . . ?
F00I B03V F006 105.8(6) . . ?
C03D C03W C03O 118.7(6) . . ?
C03M C03X C03S 120.1(8) . . ?
F004 B03Y F005 109.1(5) . . ?
F008 B03Y F004 109.8(6) . . ?
F008 B03Y F005 107.9(6) . . ?
F00A B03Y F004 110.3(6) . . ?
F00A B03Y F005 110.0(7) . . ?
F00A B03Y F008 109.8(5) . . ?
F009 B03Z F00G 108.6(6) . . ?
F00E B03Z F009 108.7(5) . . ?
F00E B03Z F00G 111.1(7) . . ?
F00H B03Z F009 111.6(7) . . ?
F00H B03Z F00E 109.6(6) . . ?
F00H B03Z F00G 107.3(6) . . ?
F00D B041 F017 106.2(6) . . ?
F00F B041 F00D 111.1(7) . . ?
F00F B041 F017 109.0(7) . . ?
F00J B041 F00D 111.4(7) . . ?
F00J B041 F00F 111.8(6) . . ?
F00J B041 F017 107.0(7) . . ?
N042 C043 C044 176.3(15) . . ?
N045 C047 C046 172(2) . . ?

_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_TR_2017_Fe3_390nm_05mj_500ps
_database_code_depnum_ccdc_archive 'CCDC 1942204'
loop_
_audit_author_name
_audit_author_address
'jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_05mj_500ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_TR_2017_Fe3_390nm_05mj_500ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.330 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_500ps 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.90 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_500ps_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 0)[ 1-1 0] Est.d BASF       0.80 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 03:56 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe2.90 N28'
_chemical_formula_weight         2177.07
_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 0.0052 0.0023 '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 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0546(4)
_cell_length_b                   14.5151(4)
_cell_length_c                   24.3279(6)
_cell_angle_alpha                91.319(2)
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                107.594(2)
_cell_volume                     4695.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3298
_diffrn_reflns_av_unetI/netI     0.8075
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            146906
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.470
_diffrn_reflns_theta_min         0.940
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.830
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8064
_reflns_number_total             17620
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0066(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3191
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      0.921
_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)+(0.1356P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2343
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.66584(6) 0.58189(5) 0.85164(3) 0.0503(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75273(6) 0.42054(5) 0.62471(3) 0.0534(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90285(6) 0.69648(5) 0.73373(4) 0.0467(2) Uani 0.9 1 d . . P . .
F004 F 0.8669(3) 0.9515(2) 0.56839(14) 0.0708(9) Uani 1 1 d . . . . .
F005 F 0.8321(3) 0.9746(2) 0.47718(14) 0.0712(9) Uani 1 1 d . . . . .
F006 F 0.3845(3) 0.7319(2) 0.63901(16) 0.0797(11) Uani 1 1 d . . . . .
F007 F 0.2784(3) 0.6997(3) 0.55799(15) 0.0827(11) Uani 1 1 d . . . . .
F008 F 0.7070(3) 0.8887(2) 0.52384(16) 0.0802(10) Uani 1 1 d . . . . .
F009 F 0.8321(3) 0.1069(3) 0.84689(16) 0.0890(12) Uani 1 1 d . . . . .
F00A F 0.8294(3) 0.8252(2) 0.50404(16) 0.0889(12) Uani 1 1 d . . . . .
F00B F 0.4094(3) 0.6401(3) 0.56706(16) 0.0878(11) Uani 1 1 d . . . . .
N00C N 0.6635(3) 0.4682(3) 0.88871(17) 0.0478(10) Uani 1 1 d . . . . .
F00D F 1.4259(3) 0.8244(3) 0.87038(17) 0.0954(12) Uani 1 1 d . . . . .
F00E F 0.9443(3) 0.1089(3) 0.92091(16) 0.1003(15) Uani 1 1 d . . . . .
F00F F 1.2709(3) 0.7661(2) 0.89998(19) 0.0929(12) Uani 1 1 d . . . . .
F00G F 0.8047(4) 0.1532(3) 0.93194(18) 0.0977(13) Uani 1 1 d . . . . .
F00H F 0.9285(3) 0.2494(3) 0.89113(18) 0.0913(12) Uani 1 1 d . . . . .
F00I F 0.2831(3) 0.5819(3) 0.61694(17) 0.0923(12) Uani 1 1 d . . . . .
F00J F 1.3462(3) 0.9272(2) 0.90064(18) 0.0895(12) Uani 1 1 d . . . . .
N00K N 0.5429(3) 0.5649(3) 0.88951(18) 0.0496(10) Uani 1 1 d . . . . .
N00L N 0.7255(3) 0.5434(3) 0.64625(18) 0.0534(11) Uani 1 1 d . . . . .
N00M N 0.8288(3) 0.4929(3) 0.5683(2) 0.0583(12) Uani 1 1 d . . . . .
N00N N 0.6586(3) 0.6963(3) 0.81917(18) 0.0499(10) Uani 1 1 d . . . . .
N00O N 1.0320(3) 0.6507(3) 0.74622(19) 0.0542(11) Uani 1 1 d . . . . .
N00P N 0.5771(3) 0.5268(3) 0.78271(18) 0.0484(10) Uani 1 1 d . . . . .
N00Q N 0.8356(4) 0.8079(3) 0.7226(2) 0.0593(12) Uani 1 1 d . . . . .
N00R N 0.4359(3) 0.2843(3) 0.67559(18) 0.0539(11) Uani 1 1 d . . . . .
N00S N 0.7900(3) 0.5578(3) 0.82842(19) 0.0533(11) Uani 1 1 d . . . . .
N00T N 0.6415(3) 0.3138(3) 0.72011(19) 0.0542(11) Uani 1 1 d . . . . .
H00T H 0.579558 0.312570 0.708737 0.065 Uiso 1 1 calc R . . . .
N00U N 0.8854(3) 0.4366(3) 0.65793(19) 0.0543(11) Uani 1 1 d . . . . .
N00V N 0.5267(3) 0.4392(3) 0.75771(18) 0.0509(11) Uani 1 1 d . . . . .
H00V H 0.534215 0.384253 0.768766 0.061 Uiso 1 1 calc R . . . .
N00W N 0.7773(3) 0.6314(3) 0.67238(18) 0.0518(11) Uani 1 1 d . . . . .
N00X N 0.7550(3) 0.6776(3) 0.90833(19) 0.0537(11) Uani 1 1 d . . . . .
N00Y N 0.7346(4) 0.2895(3) 0.58882(19) 0.0568(12) Uani 1 1 d . . . . .
N00Z N 0.7229(3) 0.3583(3) 0.6938(2) 0.0579(12) Uani 1 1 d . . . . .
N010 N 0.5124(3) 0.2548(3) 0.80258(19) 0.0556(11) Uani 1 1 d . . . . .
N011 N 0.8687(3) 0.6024(3) 0.80054(18) 0.0530(11) Uani 1 1 d . . . . .
N012 N 0.6206(3) 0.3945(3) 0.58746(19) 0.0553(11) Uani 1 1 d . . . . .
N013 N 1.0016(4) 0.7576(3) 0.6669(2) 0.0619(13) Uani 1 1 d . . . . .
N014 N 0.9932(3) 0.8250(3) 0.7960(2) 0.0611(12) Uani 1 1 d . . . . .
N015 N 1.1146(4) 0.4883(4) 0.9605(2) 0.0683(13) Uani 1 1 d . . . . .
N016 N 0.5076(4) 0.1309(3) 0.6759(2) 0.0654(13) Uani 1 1 d . . . . .
F017 F 1.4068(3) 0.8401(3) 0.96055(18) 0.1049(14) Uani 1 1 d . . . . .
C018 C 0.5918(4) 0.2211(3) 0.8000(2) 0.0504(13) Uani 1 1 d . . . . .
C019 C 0.4811(4) 0.6220(4) 0.8887(2) 0.0552(14) Uani 1 1 d . . . . .
H019 H 0.501160 0.682157 0.871904 0.066 Uiso 1 1 calc R . . . .
C01A C 0.5437(4) 0.5905(4) 0.7518(2) 0.0491(12) Uani 1 1 d . . . . .
C01B C 0.5916(4) 0.6912(4) 0.7736(2) 0.0518(13) Uani 1 1 d . . . . .
C01C C 0.5850(4) 0.4253(4) 0.9177(2) 0.0506(13) Uani 1 1 d . . . . .
C01D C 0.8165(4) 0.4867(4) 0.8568(2) 0.0515(13) Uani 1 1 d . . . . .
C01E C 0.7403(4) 0.4298(4) 0.8887(2) 0.0518(13) Uani 1 1 d . . . . .
C01F C 0.6393(4) 0.5527(4) 0.6171(2) 0.0514(13) Uani 1 1 d . . . . .
C01G C 0.7072(4) 0.7837(4) 0.8454(2) 0.0507(13) Uani 1 1 d . . . . .
C01H C 0.3773(4) 0.2025(4) 0.6465(2) 0.0562(14) Uani 1 1 d . . . . .
N01I N 0.3579(4) 0.3279(4) 0.8090(2) 0.0689(14) Uani 1 1 d . . . . .
C01J C 0.5131(4) 0.4803(4) 0.9163(2) 0.0535(13) Uani 1 1 d . . . . .
C01K C 0.3989(4) 0.3596(4) 0.6795(2) 0.0542(13) Uani 1 1 d . . . . .
C01L C 1.1014(4) 0.5622(4) 0.9630(3) 0.0620(15) Uani 1 1 d . . . . .
C01M C 0.4622(4) 0.4468(4) 0.7128(2) 0.0527(13) Uani 1 1 d . . . . .
C01N C 0.5704(4) 0.7724(3) 0.7523(2) 0.0511(13) Uani 1 1 d . . . . .
H01N H 0.524007 0.767868 0.720181 0.061 Uiso 1 1 calc R . . . .
C01O C 0.4226(4) 0.4515(4) 0.9393(2) 0.0568(14) Uani 1 1 d . . . . .
H01O H 0.403566 0.392063 0.956947 0.068 Uiso 1 1 calc R . . . .
C01P C 0.4705(4) 0.5429(3) 0.7085(2) 0.0507(13) Uani 1 1 d . . . . .
H01P H 0.434576 0.570810 0.681918 0.061 Uiso 1 1 calc R . . . .
C01Q C 0.7627(4) 0.7934(4) 0.6800(2) 0.0543(13) Uani 1 1 d . . . . .
C01R C 0.5816(4) 0.3420(4) 0.9448(2) 0.0534(13) Uani 1 1 d . . . . .
H01R H 0.526179 0.311744 0.964195 0.064 Uiso 1 1 calc R . . . .
C01S C 0.5740(4) 0.3075(4) 0.5593(2) 0.0600(15) Uani 1 1 d . . . . .
C01T C 0.4204(4) 0.1198(4) 0.6436(2) 0.0552(13) Uani 1 1 d . . . . .
C01U C 0.6917(4) 0.8681(4) 0.8275(2) 0.0558(14) Uani 1 1 d . . . . .
H01U H 0.727538 0.928928 0.846111 0.067 Uiso 1 1 calc R . . . .
C01V C 0.3922(4) 0.5969(4) 0.9108(2) 0.0584(14) Uani 1 1 d . . . . .
H01V H 0.351466 0.638742 0.908850 0.070 Uiso 1 1 calc R . . . .
C01W C 0.7226(4) 0.6934(4) 0.6577(2) 0.0546(13) Uani 1 1 d . . . . .
C01X C 0.8033(4) 0.3437(4) 0.7260(2) 0.0572(14) Uani 1 1 d . . . . .
C01Y C 0.7706(4) 0.7721(4) 0.8952(2) 0.0555(14) Uani 1 1 d . . . . .
C01Z C 0.7401(4) 0.3466(3) 0.9159(2) 0.0552(14) Uani 1 1 d . . . . .
H01Z H 0.794462 0.320594 0.915357 0.066 Uiso 1 1 calc R . . . .
C020 C 0.3736(4) 0.0366(4) 0.6091(2) 0.0607(15) Uani 1 1 d . . . . .
H020 H 0.312766 0.030688 0.586067 0.073 Uiso 1 1 calc R . . . .
C021 C 0.8973(5) 0.3887(4) 0.7055(2) 0.0578(15) Uani 1 1 d . . . . .
C022 C 0.6602(4) 0.3032(4) 0.9435(2) 0.0555(14) Uani 1 1 d . . . . .
H022 H 0.658419 0.245740 0.961864 0.067 Uiso 1 1 calc R . . . .
C023 C 1.1140(4) 0.6908(4) 0.7206(2) 0.0565(14) Uani 1 1 d . . . . .
C024 C 0.6364(4) 0.6462(4) 0.6229(2) 0.0536(13) Uani 1 1 d . . . . .
H024 H 0.586400 0.672380 0.606691 0.064 Uiso 1 1 calc R . . . .
C025 C 0.2813(4) 0.1937(4) 0.6216(2) 0.0576(14) Uani 1 1 d . . . . .
H025 H 0.241554 0.134653 0.602330 0.069 Uiso 1 1 calc R . . . .
C026 C 0.4370(4) 0.2068(4) 0.8324(2) 0.0587(14) Uani 1 1 d . . . . .
C027 C 0.4173(5) -0.0376(4) 0.6087(3) 0.0645(15) Uani 1 1 d . . . . .
H027 H 0.386414 -0.094903 0.585746 0.077 Uiso 1 1 calc R . . . .
C028 C 0.6680(4) 0.2720(4) 0.7655(2) 0.0538(13) Uani 1 1 d . . . . .
C029 C 0.3507(4) 0.2446(4) 0.8330(3) 0.0613(15) Uani 1 1 d . . . . .
C02A C 0.6222(4) 0.8614(4) 0.7816(2) 0.0562(14) Uani 1 1 d . . . . .
H02A H 0.609049 0.918522 0.769426 0.067 Uiso 1 1 calc R . . . .
C02B C 0.9127(4) 0.4877(4) 0.8495(2) 0.0545(13) Uani 1 1 d . . . . .
H02B H 0.948826 0.447069 0.865246 0.065 Uiso 1 1 calc R . . . .
C02C C 0.4289(5) 0.3560(4) 0.5331(2) 0.0640(15) Uani 1 1 d . . . . .
H02C H 0.362350 0.342415 0.515036 0.077 Uiso 1 1 calc R . . . .
C02D C 0.8746(4) 0.7355(4) 0.9899(2) 0.0597(14) Uani 1 1 d . . . . .
H02D H 0.908005 0.720867 1.023005 0.072 Uiso 1 1 calc R . . . .
C02E C 1.0385(4) 0.5968(4) 0.7903(2) 0.0560(14) Uani 1 1 d . . . . .
C02F C 0.5748(4) 0.4648(4) 0.5868(2) 0.0542(13) Uani 1 1 d . . . . .
C02G C 0.8067(4) 0.6620(4) 0.9553(2) 0.0572(14) Uani 1 1 d . . . . .
H02G H 0.796199 0.597044 0.965204 0.069 Uiso 1 1 calc R . . . .
C02H C 0.4778(4) 0.4479(4) 0.5602(2) 0.0599(14) Uani 1 1 d . . . . .
H02H H 0.445539 0.496737 0.560292 0.072 Uiso 1 1 calc R . . . .
C02I C 0.3062(4) 0.3577(4) 0.6542(2) 0.0607(15) Uani 1 1 d . . . . .
H02I H 0.284424 0.413496 0.656249 0.073 Uiso 1 1 calc R . . . .
C02J C 0.8391(4) 0.8491(4) 0.9289(2) 0.0594(14) Uani 1 1 d . . . . .
H02J H 0.847944 0.914025 0.919488 0.071 Uiso 1 1 calc R . . . .
C02K C 0.6392(4) 0.2459(4) 0.5622(2) 0.0581(14) Uani 1 1 d . . . . .
C02L C 0.9308(5) 0.5209(4) 0.5808(2) 0.0609(15) Uani 1 1 d . . . . .
C02M C 0.9447(4) 0.5606(4) 0.8142(2) 0.0526(13) Uani 1 1 d . . . . .
C02N C 1.1644(5) 0.7832(4) 0.6371(2) 0.0608(15) Uani 1 1 d . . . . .
H02N H 1.229891 0.776627 0.643300 0.073 Uiso 1 1 calc R . . . .
C02O C 0.8928(5) 0.8302(4) 0.9754(2) 0.0625(15) Uani 1 1 d . . . . .
H02O H 0.941719 0.881394 0.997267 0.075 Uiso 1 1 calc R . . . .
C02P C 0.3614(4) 0.5091(4) 0.9363(2) 0.0578(14) Uani 1 1 d . . . . .
H02P H 0.299191 0.489933 0.951319 0.069 Uiso 1 1 calc R . . . .
C02Q C 0.9607(4) 0.9032(4) 0.7936(3) 0.0591(14) Uani 1 1 d . . . . .
C02R C 0.9641(4) 0.4809(4) 0.6315(3) 0.0610(15) Uani 1 1 d . . . . .
C02S C 0.6024(4) 0.1405(4) 0.8284(2) 0.0590(14) Uani 1 1 d . . . . .
H02S H 0.660134 0.119789 0.827143 0.071 Uiso 1 1 calc R . . . .
C02T C 0.4763(5) 0.2858(4) 0.5326(2) 0.0658(16) Uani 1 1 d . . . . .
H02T H 0.443253 0.223973 0.514348 0.079 Uiso 1 1 calc R . . . .
C02U C 0.7316(4) 0.8699(4) 0.6593(2) 0.0597(14) Uani 1 1 d . . . . .
H02U H 0.680142 0.858920 0.629021 0.072 Uiso 1 1 calc R . . . .
C02V C 1.0941(4) 0.7467(4) 0.6734(2) 0.0561(14) Uani 1 1 d . . . . .
C02W C 0.9963(5) 0.9809(4) 0.8334(3) 0.0648(16) Uani 1 1 d . . . . .
H02W H 0.969975 1.033899 0.831332 0.078 Uiso 1 1 calc R . . . .
C02X C 0.7915(5) 0.5233(4) 0.5209(2) 0.0583(14) Uani 1 1 d . . . . .
H02X H 0.721040 0.500585 0.510021 0.070 Uiso 1 1 calc R . . . .
C02Y C 0.6121(5) 0.1512(4) 0.5385(2) 0.0681(17) Uani 1 1 d . . . . .
H02Y H 0.545832 0.121680 0.520705 0.082 Uiso 1 1 calc R . . . .
C02Z C 1.2063(4) 0.6780(4) 0.7390(3) 0.0621(15) Uani 1 1 d . . . . .
H02Z H 1.263313 0.705349 0.720230 0.075 Uiso 1 1 calc R . . . .
C030 C 1.1302(4) 0.5833(4) 0.8110(3) 0.0651(16) Uani 1 1 d . . . . .
H030 H 1.134519 0.546178 0.842297 0.078 Uiso 1 1 calc R . . . .
C031 C 0.7714(4) 0.2893(4) 0.7709(2) 0.0534(13) Uani 1 1 d . . . . .
H031 H 0.811520 0.268696 0.798961 0.064 Uiso 1 1 calc R . . . .
C032 C 0.8804(5) 0.8976(4) 0.7473(3) 0.0613(15) Uani 1 1 d . . . . .
C033 C 1.2138(4) 0.6249(4) 0.7850(2) 0.0626(15) Uani 1 1 d . . . . .
H033 H 1.276736 0.617275 0.798595 0.075 Uiso 1 1 calc R . . . .
C034 C 0.8001(4) 0.2383(4) 0.5906(2) 0.0578(14) Uani 1 1 d . . . . .
H034 H 0.866250 0.267758 0.608560 0.069 Uiso 1 1 calc R . . . .
C035 C 0.5251(4) 0.0927(4) 0.8583(3) 0.0613(15) Uani 1 1 d . . . . .
H035 H 0.528841 0.037690 0.877811 0.074 Uiso 1 1 calc R . . . .
C036 C 0.8496(5) 0.9768(4) 0.7286(3) 0.0664(16) Uani 1 1 d . . . . .
H036 H 0.878533 1.039305 0.746714 0.080 Uiso 1 1 calc R . . . .
C037 C 0.2433(4) 0.2715(4) 0.6250(2) 0.0597(15) Uani 1 1 d . . . . .
H037 H 0.177656 0.266958 0.608376 0.072 Uiso 1 1 calc R . . . .
N038 N 0.6358(4) 0.7823(4) 1.0042(3) 0.0855(17) Uani 1 1 d . . . . .
C039 C 0.7769(5) 0.9618(4) 0.6838(3) 0.0668(16) Uani 1 1 d . . . . .
H039 H 0.757852 1.014876 0.669644 0.080 Uiso 1 1 calc R . . . .
C03A C 0.7759(5) 0.1450(4) 0.5675(3) 0.0714(17) Uani 1 1 d . . . . .
H03A H 0.824881 0.111724 0.570110 0.086 Uiso 1 1 calc R . . . .
C03B C 0.9933(5) 0.3832(4) 0.7253(3) 0.0676(16) Uani 1 1 d . . . . .
H03B H 1.002618 0.348459 0.757050 0.081 Uiso 1 1 calc R . . . .
C03C C 1.0703(5) 0.9798(4) 0.8757(3) 0.0651(16) Uani 1 1 d . . . . .
H03C H 1.096768 1.032859 0.902367 0.078 Uiso 1 1 calc R . . . .
C03D C 1.1365(4) 0.8301(4) 0.5912(2) 0.0578(14) Uani 1 1 d . . . . .
H03D H 1.183257 0.855589 0.565767 0.069 Uiso 1 1 calc R . . . .
C03E C 1.1046(5) 0.9006(4) 0.8784(3) 0.0697(17) Uani 1 1 d . . . . .
H03E H 1.154322 0.896409 0.907149 0.084 Uiso 1 1 calc R . . . .
C03F C 0.4436(5) 0.1250(4) 0.8595(2) 0.0628(15) Uani 1 1 d . . . . .
H03F H 0.390188 0.091097 0.879340 0.075 Uiso 1 1 calc R . . . .
C03G C 1.0627(4) 0.8258(4) 0.8368(3) 0.0652(16) Uani 1 1 d . . . . .
H03G H 1.086873 0.771350 0.838351 0.078 Uiso 1 1 calc R . . . .
C03H C 1.0838(5) 0.6564(4) 0.9648(3) 0.0737(17) Uani 1 1 d . . . . .
H03H H 1.021320 0.652270 0.941293 0.111 Uiso 1 1 calc GR . . . .
H03N H 1.140062 0.704891 0.951189 0.111 Uiso 1 1 calc GR . . . .
H03V H 1.078297 0.675068 1.002974 0.111 Uiso 1 1 calc GR . . . .
C03I C 0.5058(5) -0.0269(4) 0.6421(3) 0.0685(17) Uani 1 1 d . . . . .
H03I H 0.536488 -0.076935 0.643125 0.082 Uiso 1 1 calc R . . . .
C03J C 0.9953(5) 0.5838(4) 0.5488(3) 0.0711(18) Uani 1 1 d . . . . .
H03J H 1.065926 0.602473 0.558976 0.085 Uiso 1 1 calc R . . . .
C03K C 1.0729(5) 0.4292(4) 0.6977(3) 0.0716(17) Uani 1 1 d . . . . .
H03K H 1.138206 0.427152 0.711119 0.086 Uiso 1 1 calc R . . . .
C03L C 0.6818(6) 0.1005(5) 0.5409(3) 0.0746(18) Uani 1 1 d . . . . .
H03L H 0.664482 0.036673 0.524439 0.090 Uiso 1 1 calc R . . . .
C03M C 0.1972(5) 0.3250(4) 0.8350(3) 0.0688(16) Uani 1 1 d . . . . .
H03M H 0.145410 0.354541 0.835159 0.083 Uiso 1 1 calc R . . . .
C03N C 0.6367(5) 0.8575(5) 0.9917(3) 0.0718(17) Uani 1 1 d . . . . .
C03O C 0.9763(5) 0.8021(4) 0.6211(3) 0.0709(17) Uani 1 1 d . . . . .
H03O H 0.910481 0.807870 0.615130 0.085 Uiso 1 1 calc R . . . .
C03P C 0.9559(5) 0.6189(4) 0.5023(3) 0.0742(18) Uani 1 1 d . . . . .
H03P H 0.998522 0.664007 0.480979 0.089 Uiso 1 1 calc R . . . .
C03Q C 0.2843(5) 0.3676(4) 0.8111(3) 0.0741(18) Uani 1 1 d . . . . .
H03Q H 0.291658 0.428252 0.795315 0.089 Uiso 1 1 calc R . . . .
C03R C 0.8519(5) 0.5864(4) 0.4875(3) 0.0684(16) Uani 1 1 d . . . . .
H03R H 0.822712 0.607148 0.454962 0.082 Uiso 1 1 calc R . . . .
C03S C 0.2658(6) 0.1996(5) 0.8582(3) 0.087(2) Uani 1 1 d . . . . .
H03S H 0.261319 0.140590 0.875485 0.104 Uiso 1 1 calc R . . . .
C03T C 1.0604(5) 0.4795(4) 0.6500(3) 0.0685(17) Uani 1 1 d . . . . .
H03T H 1.116015 0.511376 0.631204 0.082 Uiso 1 1 calc R . . . .
C03U C 0.5497(5) 0.0595(4) 0.6746(3) 0.0744(18) Uani 1 1 d . . . . .
H03U H 0.612012 0.067887 0.696691 0.089 Uiso 1 1 calc R . . . .
B03V B 0.3394(5) 0.6651(5) 0.5944(3) 0.0590(17) Uani 1 1 d . . . . .
C03W C 1.0423(5) 0.8389(4) 0.5831(3) 0.0692(17) Uani 1 1 d . . . . .
H03W H 1.022431 0.869835 0.551916 0.083 Uiso 1 1 calc R . . . .
C03X C 0.1894(5) 0.2381(5) 0.8586(3) 0.082(2) Uani 1 1 d . . . . .
H03X H 0.130888 0.205524 0.875012 0.099 Uiso 1 1 calc R . . . .
B03Y B 0.8095(5) 0.9087(5) 0.5183(3) 0.0611(17) Uani 1 1 d . . . . .
B03Z B 0.8789(6) 0.1554(5) 0.8971(3) 0.0672(19) Uani 1 1 d . . . . .
C040 C 0.6389(6) 0.9530(5) 0.9745(3) 0.092(2) Uani 1 1 d . . . . .
H04A H 0.597130 0.946941 0.938839 0.138 Uiso 1 1 calc GR . . . .
H04B H 0.708241 0.991043 0.970672 0.138 Uiso 1 1 calc GR . . . .
H04C H 0.612750 0.985514 1.002339 0.138 Uiso 1 1 calc GR . . . .
B041 B 1.3616(6) 0.8403(5) 0.9062(4) 0.073(2) Uani 1 1 d . . . . .
N042 N 1.2044(9) 1.0029(12) 0.7476(6) 0.216(7) Uani 1 1 d . . . . .
C043 C 1.2644(12) 0.9687(8) 0.7542(4) 0.130(4) Uani 1 1 d . . . . .
C044 C 1.3555(10) 0.9305(8) 0.7565(4) 0.144(4) Uani 1 1 d . . . . .
H04D H 1.352512 0.893498 0.721853 0.217 Uiso 1 1 calc GR . . . .
H04E H 1.354381 0.888470 0.787589 0.217 Uiso 1 1 calc GR . . . .
H04F H 1.417637 0.985114 0.761726 0.217 Uiso 1 1 calc GR . . . .
N045 N 0.9921(6) 1.1972(6) 0.6517(7) 0.226(7) Uani 1 1 d . . . . .
C046 C 1.0553(7) 1.0513(7) 0.6484(5) 0.139(4) Uani 1 1 d . . . . .
H04G H 1.094182 1.057369 0.616842 0.208 Uiso 1 1 calc GR . . . .
H04H H 0.998322 0.991688 0.642906 0.208 Uiso 1 1 calc GR . . . .
H04I H 1.098444 1.048834 0.682470 0.208 Uiso 1 1 calc GR . . . .
C047 C 1.0195(8) 1.1315(7) 0.6528(6) 0.167(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00C 1.891(4) . ?
Fe01 N00K 1.997(4) . ?
Fe01 N00N 1.880(4) . ?
Fe01 N00P 1.973(4) . ?
Fe01 N00S 2.014(5) . ?
Fe01 N00X 1.972(5) . ?
Fe02 N00L 2.004(4) . ?
Fe02 N00M 1.957(5) . ?
Fe02 N00U 1.894(4) . ?
Fe02 N00Y 2.007(4) . ?
Fe02 N00Z 1.953(5) . ?
Fe02 N012 1.901(5) . ?
Fe03 N00O 2.109(4) . ?
Fe03 N00Q 2.115(4) . ?
Fe03 N00W 2.144(4) . ?
Fe03 N011 2.148(5) . ?
Fe03 N013 2.271(5) . ?
Fe03 N014 2.327(5) . ?
F004 B03Y 1.405(7) . ?
F005 B03Y 1.395(8) . ?
F006 B03V 1.397(7) . ?
F007 B03V 1.374(7) . ?
F008 B03Y 1.403(8) . ?
F009 B03Z 1.389(8) . ?
F00A B03Y 1.370(7) . ?
F00B B03V 1.374(8) . ?
N00C C01C 1.369(7) . ?
N00C C01E 1.356(6) . ?
F00D B041 1.383(9) . ?
F00E B03Z 1.384(8) . ?
F00F B041 1.388(9) . ?
F00G B03Z 1.406(9) . ?
F00H B03Z 1.351(8) . ?
F00I B03V 1.389(8) . ?
F00J B041 1.350(8) . ?
N00K C019 1.369(6) . ?
N00K C01J 1.375(7) . ?
N00L N00W 1.366(6) . ?
N00L C01F 1.381(7) . ?
N00M C02L 1.364(8) . ?
N00M C02X 1.354(7) . ?
N00N C01B 1.360(7) . ?
N00N C01G 1.353(6) . ?
N00O C023 1.350(7) . ?
N00O C02E 1.354(7) . ?
N00P N00V 1.348(5) . ?
N00P C01A 1.363(6) . ?
N00Q C01Q 1.341(7) . ?
N00Q C032 1.356(7) . ?
N00R C01H 1.353(7) . ?
N00R C01K 1.351(7) . ?
N00S N011 1.361(6) . ?
N00S C01D 1.375(6) . ?
N00T N00Z 1.365(6) . ?
N00T C028 1.344(7) . ?
N00U C021 1.385(7) . ?
N00U C02R 1.339(7) . ?
N00V C01M 1.370(7) . ?
N00W C01W 1.380(6) . ?
N00X C01Y 1.372(7) . ?
N00X C02G 1.348(7) . ?
N00Y C02K 1.378(7) . ?
N00Y C034 1.343(7) . ?
N00Z C01X 1.377(7) . ?
N010 C018 1.354(7) . ?
N010 C026 1.370(7) . ?
N011 C02M 1.395(6) . ?
N012 C01S 1.363(7) . ?
N012 C02F 1.360(7) . ?
N013 C02V 1.350(7) . ?
N013 C03O 1.369(7) . ?
N014 C02Q 1.345(6) . ?
N014 C03G 1.312(7) . ?
N015 C01L 1.145(7) . ?
N016 C01T 1.347(7) . ?
N016 C03U 1.342(7) . ?
F017 B041 1.406(9) . ?
C018 C028 1.463(8) . ?
C018 C02S 1.409(7) . ?
C019 C01V 1.364(8) . ?
C01A C01B 1.471(7) . ?
C01A C01P 1.396(7) . ?
C01B C01N 1.399(7) . ?
C01C C01J 1.463(7) . ?
C01C C01R 1.382(7) . ?
C01D C01E 1.451(8) . ?
C01D C02B 1.379(8) . ?
C01E C01Z 1.390(7) . ?
C01F C024 1.375(7) . ?
C01F C02F 1.451(7) . ?
C01G C01U 1.380(7) . ?
C01G C01Y 1.469(8) . ?
C01H C01T 1.503(7) . ?
C01H C025 1.384(8) . ?
N01I C029 1.336(7) . ?
N01I C03Q 1.332(8) . ?
C01J C01O 1.397(8) . ?
C01K C01M 1.473(7) . ?
C01K C02I 1.372(8) . ?
C01L C03H 1.460(8) . ?
C01M C01P 1.372(7) . ?
C01N C02A 1.408(7) . ?
C01O C02P 1.367(7) . ?
C01Q C01W 1.457(7) . ?
C01Q C02U 1.396(7) . ?
C01R C022 1.387(7) . ?
C01S C02K 1.459(8) . ?
C01S C02T 1.395(8) . ?
C01T C020 1.397(7) . ?
C01U C02A 1.383(8) . ?
C01V C02P 1.399(8) . ?
C01W C024 1.379(8) . ?
C01X C021 1.434(8) . ?
C01X C031 1.396(8) . ?
C01Y C02J 1.409(8) . ?
C01Z C022 1.364(8) . ?
C020 C027 1.392(8) . ?
C021 C03B 1.409(8) . ?
C023 C02V 1.472(8) . ?
C023 C02Z 1.393(8) . ?
C025 C037 1.392(7) . ?
C026 C029 1.477(8) . ?
C026 C03F 1.393(7) . ?
C027 C03I 1.375(8) . ?
C028 C031 1.388(8) . ?
C029 C03S 1.389(9) . ?
C02B C02M 1.377(8) . ?
C02C C02H 1.413(8) . ?
C02C C02T 1.376(8) . ?
C02D C02G 1.388(8) . ?
C02D C02O 1.382(8) . ?
C02E C02M 1.453(8) . ?
C02E C030 1.404(8) . ?
C02F C02H 1.392(8) . ?
C02I C037 1.416(8) . ?
C02J C02O 1.370(8) . ?
C02K C02Y 1.402(7) . ?
C02L C02R 1.466(8) . ?
C02L C03J 1.394(9) . ?
C02N C02V 1.389(8) . ?
C02N C03D 1.402(8) . ?
C02Q C02W 1.400(8) . ?
C02Q C032 1.490(8) . ?
C02R C03T 1.386(8) . ?
C02S C035 1.389(8) . ?
C02U C039 1.381(8) . ?
C02W C03C 1.386(8) . ?
C02X C03R 1.389(8) . ?
C02Y C03L 1.390(9) . ?
C02Z C033 1.386(8) . ?
C030 C033 1.376(8) . ?
C032 C036 1.413(7) . ?
C034 C03A 1.383(7) . ?
C035 C03F 1.366(8) . ?
C036 C039 1.376(8) . ?
N038 C03N 1.136(8) . ?
C03A C03L 1.366(9) . ?
C03B C03K 1.371(9) . ?
C03C C03E 1.376(8) . ?
C03D C03W 1.362(8) . ?
C03E C03G 1.409(8) . ?
C03I C03U 1.399(8) . ?
C03J C03P 1.380(9) . ?
C03K C03T 1.408(9) . ?
C03M C03Q 1.390(9) . ?
C03M C03X 1.376(8) . ?
C03N C040 1.450(9) . ?
C03O C03W 1.381(9) . ?
C03P C03R 1.398(9) . ?
C03S C03X 1.354(9) . ?
N042 C043 1.100(17) . ?
C043 C044 1.538(17) . ?
N045 C047 1.132(11) . ?
C046 C047 1.408(12) . ?

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
N00C Fe01 N00K 80.20(17) . . ?
N00C Fe01 N00P 101.04(17) . . ?
N00C Fe01 N00S 79.56(18) . . ?
N00C Fe01 N00X 98.40(18) . . ?
N00K Fe01 N00S 159.74(17) . . ?
N00N Fe01 N00C 174.34(19) . . ?
N00N Fe01 N00K 94.28(18) . . ?
N00N Fe01 N00P 79.90(18) . . ?
N00N Fe01 N00S 105.94(18) . . ?
N00N Fe01 N00X 80.70(18) . . ?
N00P Fe01 N00K 88.31(18) . . ?
N00P Fe01 N00S 96.43(18) . . ?
N00X Fe01 N00K 94.47(18) . . ?
N00X Fe01 N00P 160.56(18) . . ?
N00X Fe01 N00S 87.60(18) . . ?
N00L Fe02 N00Y 160.81(19) . . ?
N00M Fe02 N00L 86.85(18) . . ?
N00M Fe02 N00Y 95.13(18) . . ?
N00U Fe02 N00L 104.66(19) . . ?
N00U Fe02 N00M 80.2(2) . . ?
N00U Fe02 N00Y 94.47(19) . . ?
N00U Fe02 N00Z 80.5(2) . . ?
N00U Fe02 N012 174.73(19) . . ?
N00Z Fe02 N00L 96.08(18) . . ?
N00Z Fe02 N00M 160.5(2) . . ?
N00Z Fe02 N00Y 88.40(18) . . ?
N012 Fe02 N00L 80.47(18) . . ?
N012 Fe02 N00M 99.1(2) . . ?
N012 Fe02 N00Y 80.37(19) . . ?
N012 Fe02 N00Z 100.4(2) . . ?
N00O Fe03 N00Q 150.49(18) . . ?
N00O Fe03 N00W 124.07(16) . . ?
N00O Fe03 N011 78.34(17) . . ?
N00O Fe03 N013 72.14(17) . . ?
N00O Fe03 N014 84.96(16) . . ?
N00Q Fe03 N00W 77.48(18) . . ?
N00Q Fe03 N011 119.95(18) . . ?
N00Q Fe03 N013 89.10(17) . . ?
N00Q Fe03 N014 72.67(17) . . ?
N00W Fe03 N011 101.70(17) . . ?
N00W Fe03 N013 90.97(17) . . ?
N00W Fe03 N014 150.00(16) . . ?
N011 Fe03 N013 150.07(17) . . ?
N011 Fe03 N014 90.76(17) . . ?
N013 Fe03 N014 91.46(18) . . ?
C01C N00C Fe01 120.0(3) . . ?
C01E N00C Fe01 121.1(4) . . ?
C01E N00C C01C 118.9(4) . . ?
C019 N00K Fe01 128.7(4) . . ?
C019 N00K C01J 116.4(5) . . ?
C01J N00K Fe01 114.7(3) . . ?
N00W N00L Fe02 137.9(4) . . ?
N00W N00L C01F 107.4(4) . . ?
C01F N00L Fe02 112.7(3) . . ?
C02L N00M Fe02 115.3(4) . . ?
C02X N00M Fe02 127.3(4) . . ?
C02X N00M C02L 117.2(5) . . ?
C01B N00N Fe01 119.7(3) . . ?
C01G N00N Fe01 120.6(4) . . ?
C01G N00N C01B 118.9(4) . . ?
C023 N00O Fe03 121.8(4) . . ?
C023 N00O C02E 120.0(5) . . ?
C02E N00O Fe03 116.4(4) . . ?
N00V N00P Fe01 138.8(3) . . ?
N00V N00P C01A 104.7(4) . . ?
C01A N00P Fe01 116.0(3) . . ?
C01Q N00Q Fe03 116.2(3) . . ?
C01Q N00Q C032 120.6(5) . . ?
C032 N00Q Fe03 121.0(4) . . ?
C01K N00R C01H 118.1(5) . . ?
N011 N00S Fe01 138.8(3) . . ?
N011 N00S C01D 106.5(4) . . ?
C01D N00S Fe01 113.2(4) . . ?
C028 N00T N00Z 111.4(5) . . ?
C021 N00U Fe02 117.9(4) . . ?
C02R N00U Fe02 120.2(4) . . ?
C02R N00U C021 121.2(5) . . ?
N00P N00V C01M 111.2(4) . . ?
N00L N00W Fe03 140.4(3) . . ?
N00L N00W C01W 106.6(4) . . ?
C01W N00W Fe03 112.5(3) . . ?
C01Y N00X Fe01 114.1(4) . . ?
C02G N00X Fe01 128.6(4) . . ?
C02G N00X C01Y 117.1(5) . . ?
C02K N00Y Fe02 113.6(4) . . ?
C034 N00Y Fe02 128.7(4) . . ?
C034 N00Y C02K 117.6(5) . . ?
N00T N00Z Fe02 139.2(4) . . ?
N00T N00Z C01X 104.6(5) . . ?
C01X N00Z Fe02 115.8(4) . . ?
C018 N010 C026 118.8(5) . . ?
N00S N011 Fe03 140.1(3) . . ?
N00S N011 C02M 107.9(4) . . ?
C02M N011 Fe03 111.0(3) . . ?
C01S N012 Fe02 120.0(4) . . ?
C02F N012 Fe02 119.6(3) . . ?
C02F N012 C01S 120.3(5) . . ?
C02V N013 Fe03 115.5(4) . . ?
C02V N013 C03O 117.5(5) . . ?
C03O N013 Fe03 126.9(4) . . ?
C02Q N014 Fe03 114.8(4) . . ?
C03G N014 Fe03 127.8(4) . . ?
C03G N014 C02Q 116.8(5) . . ?
C03U N016 C01T 118.5(5) . . ?
N010 C018 C028 116.8(4) . . ?
N010 C018 C02S 122.9(5) . . ?
C02S C018 C028 120.3(5) . . ?
C01V C019 N00K 123.4(5) . . ?
N00P C01A C01B 111.9(5) . . ?
N00P C01A C01P 111.6(4) . . ?
C01P C01A C01B 136.4(5) . . ?
N00N C01B C01A 111.3(4) . . ?
N00N C01B C01N 123.1(5) . . ?
C01N C01B C01A 125.5(5) . . ?
N00C C01C C01J 111.3(4) . . ?
N00C C01C C01R 120.9(5) . . ?
C01R C01C C01J 127.8(5) . . ?
N00S C01D C01E 114.5(5) . . ?
N00S C01D C02B 111.3(5) . . ?
C02B C01D C01E 134.1(5) . . ?
N00C C01E C01D 110.4(5) . . ?
N00C C01E C01Z 121.9(5) . . ?
C01Z C01E C01D 127.6(5) . . ?
N00L C01F C02F 114.6(5) . . ?
C024 C01F N00L 110.6(5) . . ?
C024 C01F C02F 134.8(5) . . ?
N00N C01G C01U 122.4(5) . . ?
N00N C01G C01Y 109.9(4) . . ?
C01U C01G C01Y 127.6(5) . . ?
N00R C01H C01T 116.6(5) . . ?
N00R C01H C025 122.3(5) . . ?
C025 C01H C01T 121.0(5) . . ?
C03Q N01I C029 119.0(6) . . ?
N00K C01J C01C 113.3(5) . . ?
N00K C01J C01O 122.2(5) . . ?
C01O C01J C01C 124.5(5) . . ?
N00R C01K C01M 117.4(5) . . ?
N00R C01K C02I 123.0(5) . . ?
C02I C01K C01M 119.6(5) . . ?
N015 C01L C03H 178.5(7) . . ?
N00V C01M C01K 120.4(5) . . ?
N00V C01M C01P 108.0(5) . . ?
C01P C01M C01K 131.6(5) . . ?
C01B C01N C02A 115.6(5) . . ?
C02P C01O C01J 119.7(5) . . ?
C01M C01P C01A 104.5(5) . . ?
N00Q C01Q C01W 114.2(5) . . ?
N00Q C01Q C02U 121.3(5) . . ?
C02U C01Q C01W 124.5(5) . . ?
C01C C01R C022 119.1(5) . . ?
N012 C01S C02K 111.1(5) . . ?
N012 C01S C02T 121.2(5) . . ?
C02T C01S C02K 127.7(5) . . ?
N016 C01T C01H 116.0(5) . . ?
N016 C01T C020 121.7(5) . . ?
C020 C01T C01H 122.3(5) . . ?
C01G C01U C02A 117.9(5) . . ?
C019 C01V C02P 119.4(5) . . ?
N00W C01W C01Q 117.5(5) . . ?
C024 C01W N00W 111.0(5) . . ?
C024 C01W C01Q 131.5(5) . . ?
N00Z C01X C021 112.7(5) . . ?
N00Z C01X C031 110.7(5) . . ?
C031 C01X C021 136.6(5) . . ?
N00X C01Y C01G 114.0(5) . . ?
N00X C01Y C02J 121.3(5) . . ?
C02J C01Y C01G 124.7(5) . . ?
C022 C01Z C01E 118.5(5) . . ?
C027 C020 C01T 119.2(5) . . ?
N00U C021 C01X 112.0(5) . . ?
N00U C021 C03B 119.5(6) . . ?
C03B C021 C01X 128.3(6) . . ?
C01Z C022 C01R 120.6(5) . . ?
N00O C023 C02V 113.2(5) . . ?
N00O C023 C02Z 120.9(5) . . ?
C02Z C023 C02V 125.9(5) . . ?
C01F C024 C01W 104.3(5) . . ?
C01H C025 C037 119.8(5) . . ?
N010 C026 C029 117.1(5) . . ?
N010 C026 C03F 119.7(5) . . ?
C03F C026 C029 123.1(6) . . ?
C03I C027 C020 119.2(5) . . ?
N00T C028 C018 120.2(5) . . ?
N00T C028 C031 108.4(5) . . ?
C031 C028 C018 131.4(5) . . ?
N01I C029 C026 116.8(5) . . ?
N01I C029 C03S 119.8(6) . . ?
C03S C029 C026 123.4(5) . . ?
C01U C02A C01N 122.0(5) . . ?
C02M C02B C01D 104.7(5) . . ?
C02T C02C C02H 120.9(6) . . ?
C02O C02D C02G 119.0(5) . . ?
N00O C02E C02M 113.6(5) . . ?
N00O C02E C030 121.1(6) . . ?
C030 C02E C02M 125.3(5) . . ?
N012 C02F C01F 111.1(5) . . ?
N012 C02F C02H 121.1(5) . . ?
C02H C02F C01F 127.8(5) . . ?
N00X C02G C02D 123.6(5) . . ?
C02F C02H C02C 118.0(5) . . ?
C01K C02I C037 119.1(5) . . ?
C02O C02J C01Y 120.0(5) . . ?
N00Y C02K C01S 114.5(5) . . ?
N00Y C02K C02Y 120.7(5) . . ?
C02Y C02K C01S 124.8(6) . . ?
N00M C02L C02R 113.2(5) . . ?
N00M C02L C03J 122.4(6) . . ?
C03J C02L C02R 124.4(6) . . ?
N011 C02M C02E 118.8(5) . . ?
C02B C02M N011 109.6(5) . . ?
C02B C02M C02E 131.6(5) . . ?
C02V C02N C03D 118.4(5) . . ?
C02J C02O C02D 118.9(5) . . ?
C01O C02P C01V 118.8(6) . . ?
N014 C02Q C02W 122.2(6) . . ?
N014 C02Q C032 114.6(5) . . ?
C02W C02Q C032 123.1(5) . . ?
N00U C02R C02L 110.5(5) . . ?
N00U C02R C03T 121.5(6) . . ?
C03T C02R C02L 127.8(6) . . ?
C035 C02S C018 117.4(5) . . ?
C02C C02T C01S 118.5(6) . . ?
C039 C02U C01Q 118.7(6) . . ?
N013 C02V C023 115.2(5) . . ?
N013 C02V C02N 122.4(5) . . ?
C02N C02V C023 122.4(5) . . ?
C03C C02W C02Q 119.6(5) . . ?
N00M C02X C03R 122.9(6) . . ?
C03L C02Y C02K 120.3(6) . . ?
C033 C02Z C023 119.1(6) . . ?
C033 C030 C02E 118.6(6) . . ?
C028 C031 C01X 104.8(5) . . ?
N00Q C032 C02Q 114.8(5) . . ?
N00Q C032 C036 120.0(6) . . ?
C036 C032 C02Q 125.1(5) . . ?
C030 C033 C02Z 120.1(5) . . ?
N00Y C034 C03A 123.3(6) . . ?
C03F C035 C02S 119.7(5) . . ?
C039 C036 C032 118.9(6) . . ?
C025 C037 C02I 117.6(5) . . ?
C036 C039 C02U 120.4(5) . . ?
C03L C03A C034 120.1(6) . . ?
C03K C03B C021 118.3(6) . . ?
C03E C03C C02W 118.7(6) . . ?
C03W C03D C02N 119.9(6) . . ?
C03C C03E C03G 117.1(6) . . ?
C035 C03F C026 121.4(6) . . ?
N014 C03G C03E 125.6(6) . . ?
C027 C03I C03U 118.5(6) . . ?
C03P C03J C02L 119.7(6) . . ?
C03B C03K C03T 121.7(6) . . ?
C03A C03L C02Y 118.1(6) . . ?
C03X C03M C03Q 117.0(6) . . ?
N038 C03N C040 178.6(8) . . ?
N013 C03O C03W 122.8(6) . . ?
C03J C03P C03R 118.3(6) . . ?
N01I C03Q C03M 123.6(6) . . ?
C02X C03R C03P 119.3(6) . . ?
C03X C03S C029 121.2(6) . . ?
C02R C03T C03K 117.7(6) . . ?
N016 C03U C03I 122.9(6) . . ?
F007 B03V F006 111.2(5) . . ?
F007 B03V F00I 110.3(6) . . ?
F00B B03V F006 111.8(6) . . ?
F00B B03V F007 110.0(6) . . ?
F00B B03V F00I 107.1(5) . . ?
F00I B03V F006 106.2(5) . . ?
C03D C03W C03O 118.8(6) . . ?
C03S C03X C03M 119.4(6) . . ?
F005 B03Y F004 108.7(5) . . ?
F005 B03Y F008 107.7(5) . . ?
F008 B03Y F004 109.4(5) . . ?
F00A B03Y F004 110.5(5) . . ?
F00A B03Y F005 110.5(6) . . ?
F00A B03Y F008 110.1(5) . . ?
F009 B03Z F00G 108.5(6) . . ?
F00E B03Z F009 108.9(5) . . ?
F00E B03Z F00G 109.7(6) . . ?
F00H B03Z F009 112.0(6) . . ?
F00H B03Z F00E 110.3(6) . . ?
F00H B03Z F00G 107.3(5) . . ?
F00D B041 F00F 111.2(7) . . ?
F00D B041 F017 107.8(6) . . ?
F00F B041 F017 107.2(6) . . ?
F00J B041 F00D 112.4(6) . . ?
F00J B041 F00F 110.9(6) . . ?
F00J B041 F017 107.2(6) . . ?
N042 C043 C044 171.4(16) . . ?
N045 C047 C046 174.0(17) . . ?

_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_TR_2017_Fe3_390nm_05mj_1ns
_database_code_depnum_ccdc_archive 'CCDC 1942206'
loop_
_audit_author_name
_audit_author_address
'jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_05mj_1ns 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_TR_2017_Fe3_390nm_05mj_1ns 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.309 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_1ns 
;
PROBLEM: FCF-based   Twin Law ( 0 1-1)[ 1 4-1] Est.d BASF       0.93 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_1ns_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 0)[ 1-1 0] Est.d BASF       0.79 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 03:56 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe2.90 N28'
_chemical_formula_weight         2177.07
_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 0.0052 0.0023 '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 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0546(4)
_cell_length_b                   14.5151(4)
_cell_length_c                   24.3279(6)
_cell_angle_alpha                91.319(2)
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                107.594(2)
_cell_volume                     4695.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3094
_diffrn_reflns_av_unetI/netI     0.5608
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            237739
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.486
_diffrn_reflns_theta_min         0.937
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.830
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9323
_reflns_number_total             18270
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.0110(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         18270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2739
_refine_ls_R_factor_gt           0.0812
_refine_ls_restrained_S_all      0.953
_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)+(0.1311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2128
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.66599(4) 0.58198(4) 0.85163(3) 0.0464(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75284(5) 0.42039(4) 0.62469(3) 0.0493(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90294(5) 0.69648(4) 0.73366(3) 0.0427(2) Uani 0.9 1 d . . P . .
F004 F 0.8671(2) 0.95153(19) 0.56827(11) 0.0641(7) Uani 1 1 d . . . . .
F005 F 0.8323(2) 0.97503(19) 0.47694(12) 0.0651(7) Uani 1 1 d . . . . .
F006 F 0.3851(2) 0.7320(2) 0.63900(13) 0.0753(8) Uani 1 1 d . . . . .
F007 F 0.2783(2) 0.6993(2) 0.55819(12) 0.0778(9) Uani 1 1 d . . . . .
F008 F 0.7075(2) 0.8882(2) 0.52383(13) 0.0752(8) Uani 1 1 d . . . . .
F009 F 0.8322(2) 0.1067(2) 0.84661(14) 0.0826(10) Uani 1 1 d . . . . .
F00A F 0.8304(3) 0.8254(2) 0.50375(14) 0.0838(10) Uani 1 1 d . . . . .
F00B F 0.4099(2) 0.6398(3) 0.56709(13) 0.0848(9) Uani 1 1 d . . . . .
N00C N 0.6629(2) 0.4680(2) 0.88858(15) 0.0460(8) Uani 1 1 d . . . . .
F00D F 1.4256(3) 0.8248(3) 0.87073(15) 0.0924(10) Uani 1 1 d . . . . .
F00E F 0.9441(3) 0.1084(2) 0.92071(14) 0.0912(11) Uani 1 1 d . . . . .
F00F F 1.2712(2) 0.7661(2) 0.90054(16) 0.0889(10) Uani 1 1 d . . . . .
F00G F 0.8037(3) 0.1527(2) 0.93208(15) 0.0908(10) Uani 1 1 d . . . . .
F00H F 0.9292(2) 0.2497(2) 0.89096(15) 0.0858(10) Uani 1 1 d . . . . .
F00I F 0.2825(2) 0.5823(2) 0.61726(14) 0.0853(9) Uani 1 1 d . . . . .
F00J F 1.3456(2) 0.9273(2) 0.90038(15) 0.0826(9) Uani 1 1 d . . . . .
N00K N 0.5420(3) 0.5646(2) 0.88946(15) 0.0482(9) Uani 1 1 d . . . . .
N00L N 0.7255(3) 0.5439(2) 0.64613(16) 0.0505(9) Uani 1 1 d . . . . .
N00M N 0.8299(3) 0.4930(3) 0.56776(17) 0.0554(10) Uani 1 1 d . . . . .
N00N N 0.6592(2) 0.6971(2) 0.81862(15) 0.0460(8) Uani 1 1 d . . . . .
N00O N 1.0328(3) 0.6506(2) 0.74644(16) 0.0493(9) Uani 1 1 d . . . . .
N00P N 0.5768(3) 0.5267(2) 0.78263(15) 0.0453(8) Uani 1 1 d . . . . .
N00Q N 0.8357(3) 0.8076(2) 0.72219(17) 0.0541(9) Uani 1 1 d . . . . .
N00R N 0.4363(3) 0.2843(2) 0.67566(16) 0.0501(9) Uani 1 1 d . . . . .
N00S N 0.7905(3) 0.5580(2) 0.82845(15) 0.0459(8) Uani 1 1 d . . . . .
N00T N 0.6422(3) 0.3137(2) 0.72021(16) 0.0510(9) Uani 1 1 d . . . . .
H00T H 0.580319 0.312584 0.708543 0.061 Uiso 1 1 calc R . . . .
N00U N 0.8857(3) 0.4364(3) 0.65831(17) 0.0523(9) Uani 1 1 d . . . . .
N00V N 0.5266(2) 0.4391(2) 0.75769(15) 0.0465(9) Uani 1 1 d . . . . .
H00V H 0.533893 0.384156 0.768856 0.056 Uiso 1 1 calc R . . . .
N00W N 0.7766(3) 0.6315(2) 0.67176(16) 0.0512(9) Uani 1 1 d . . . . .
N00X N 0.7551(3) 0.6780(3) 0.90851(16) 0.0498(9) Uani 1 1 d . . . . .
N00Y N 0.7338(3) 0.2892(3) 0.58879(16) 0.0533(9) Uani 1 1 d . . . . .
N00Z N 0.7233(3) 0.3579(2) 0.69439(17) 0.0531(9) Uani 1 1 d . . . . .
N010 N 0.5133(3) 0.2548(2) 0.80289(16) 0.0522(9) Uani 1 1 d . . . . .
N011 N 0.8700(3) 0.6026(2) 0.80084(15) 0.0485(9) Uani 1 1 d . . . . .
N012 N 0.6197(3) 0.3939(3) 0.58737(15) 0.0512(9) Uani 1 1 d . . . . .
N013 N 1.0009(3) 0.7575(3) 0.66678(18) 0.0576(10) Uani 1 1 d . . . . .
N014 N 0.9937(3) 0.8254(3) 0.79557(17) 0.0565(10) Uani 1 1 d . . . . .
N015 N 1.1152(3) 0.4896(3) 0.96010(18) 0.0659(11) Uani 1 1 d . . . . .
N016 N 0.5071(3) 0.1304(3) 0.67605(17) 0.0599(10) Uani 1 1 d . . . . .
F017 F 1.4072(3) 0.8406(3) 0.96066(15) 0.0979(11) Uani 1 1 d . . . . .
C018 C 0.5916(3) 0.2211(3) 0.80026(19) 0.0466(10) Uani 1 1 d . . . . .
C019 C 0.4813(3) 0.6219(3) 0.88881(19) 0.0506(11) Uani 1 1 d . . . . .
H019 H 0.501532 0.681926 0.871859 0.061 Uiso 1 1 calc R . . . .
C01A C 0.5448(3) 0.5912(3) 0.75220(18) 0.0457(10) Uani 1 1 d . . . . .
C01B C 0.5907(3) 0.6907(3) 0.77309(19) 0.0475(10) Uani 1 1 d . . . . .
C01C C 0.5847(3) 0.4254(3) 0.91785(19) 0.0473(10) Uani 1 1 d . . . . .
C01D C 0.8168(3) 0.4875(3) 0.85648(18) 0.0463(10) Uani 1 1 d . . . . .
C01E C 0.7406(3) 0.4298(3) 0.88848(19) 0.0493(11) Uani 1 1 d . . . . .
C01F C 0.6387(3) 0.5522(3) 0.61708(19) 0.0488(10) Uani 1 1 d . . . . .
C01G C 0.7085(3) 0.7835(3) 0.84552(19) 0.0511(11) Uani 1 1 d . . . . .
C01H C 0.3769(3) 0.2024(3) 0.64690(19) 0.0500(11) Uani 1 1 d . . . . .
N01I N 0.3590(3) 0.3294(3) 0.80984(18) 0.0653(11) Uani 1 1 d . . . . .
C01J C 0.5129(3) 0.4805(3) 0.91607(18) 0.0475(10) Uani 1 1 d . . . . .
C01K C 0.3996(3) 0.3596(3) 0.6798(2) 0.0509(11) Uani 1 1 d . . . . .
C01L C 1.1006(3) 0.5628(4) 0.9629(2) 0.0584(12) Uani 1 1 d . . . . .
C01M C 0.4626(3) 0.4467(3) 0.71274(19) 0.0488(11) Uani 1 1 d . . . . .
C01N C 0.5701(3) 0.7730(3) 0.75287(19) 0.0506(11) Uani 1 1 d . . . . .
H01N H 0.523154 0.768939 0.721041 0.061 Uiso 1 1 calc R . . . .
C01O C 0.4233(3) 0.4517(3) 0.9394(2) 0.0515(11) Uani 1 1 d . . . . .
H01O H 0.404799 0.392411 0.957170 0.062 Uiso 1 1 calc R . . . .
C01P C 0.4715(3) 0.5427(3) 0.70828(19) 0.0490(10) Uani 1 1 d . . . . .
H01P H 0.435963 0.570539 0.681448 0.059 Uiso 1 1 calc R . . . .
C01Q C 0.7622(3) 0.7932(3) 0.67974(19) 0.0501(11) Uani 1 1 d . . . . .
C01R C 0.5818(3) 0.3421(3) 0.94500(19) 0.0505(11) Uani 1 1 d . . . . .
H01R H 0.526173 0.311686 0.964146 0.061 Uiso 1 1 calc R . . . .
C01S C 0.5741(3) 0.3073(3) 0.5596(2) 0.0557(12) Uani 1 1 d . . . . .
C01T C 0.4208(3) 0.1202(3) 0.64349(19) 0.0497(10) Uani 1 1 d . . . . .
C01U C 0.6919(3) 0.8687(3) 0.8273(2) 0.0524(11) Uani 1 1 d . . . . .
H01U H 0.727817 0.929654 0.845746 0.063 Uiso 1 1 calc R . . . .
C01V C 0.3925(3) 0.5975(3) 0.91126(19) 0.0524(11) Uani 1 1 d . . . . .
H01V H 0.352587 0.639980 0.909629 0.063 Uiso 1 1 calc R . . . .
C01W C 0.7229(3) 0.6932(3) 0.65709(19) 0.0496(11) Uani 1 1 d . . . . .
C01X C 0.8026(3) 0.3434(3) 0.7261(2) 0.0522(11) Uani 1 1 d . . . . .
C01Y C 0.7701(3) 0.7724(3) 0.8953(2) 0.0518(11) Uani 1 1 d . . . . .
C01Z C 0.7403(3) 0.3473(3) 0.91571(19) 0.0525(11) Uani 1 1 d . . . . .
H01Z H 0.794613 0.321283 0.914840 0.063 Uiso 1 1 calc R . . . .
C020 C 0.3735(3) 0.0362(3) 0.6087(2) 0.0560(12) Uani 1 1 d . . . . .
H020 H 0.312968 0.030294 0.585396 0.067 Uiso 1 1 calc R . . . .
C021 C 0.8980(3) 0.3885(3) 0.7055(2) 0.0508(11) Uani 1 1 d . . . . .
C022 C 0.6607(3) 0.3031(3) 0.94413(19) 0.0506(11) Uani 1 1 d . . . . .
H022 H 0.659621 0.246373 0.963043 0.061 Uiso 1 1 calc R . . . .
C023 C 1.1142(3) 0.6913(3) 0.7201(2) 0.0512(11) Uani 1 1 d . . . . .
C024 C 0.6358(3) 0.6459(3) 0.62290(19) 0.0512(11) Uani 1 1 d . . . . .
H024 H 0.585428 0.672018 0.607061 0.061 Uiso 1 1 calc R . . . .
C025 C 0.2823(3) 0.1942(3) 0.6218(2) 0.0542(11) Uani 1 1 d . . . . .
H025 H 0.242291 0.135251 0.602448 0.065 Uiso 1 1 calc R . . . .
C026 C 0.4368(3) 0.2068(3) 0.8321(2) 0.0529(11) Uani 1 1 d . . . . .
C027 C 0.4170(3) -0.0375(3) 0.6090(2) 0.0563(12) Uani 1 1 d . . . . .
H027 H 0.385584 -0.095472 0.586615 0.068 Uiso 1 1 calc R . . . .
C028 C 0.6678(3) 0.2714(3) 0.76619(19) 0.0479(10) Uani 1 1 d . . . . .
C029 C 0.3498(3) 0.2443(3) 0.8328(2) 0.0551(12) Uani 1 1 d . . . . .
C02A C 0.6220(3) 0.8619(3) 0.7818(2) 0.0546(11) Uani 1 1 d . . . . .
H02A H 0.608523 0.918986 0.769729 0.066 Uiso 1 1 calc R . . . .
C02B C 0.9129(3) 0.4874(3) 0.84933(18) 0.0472(10) Uani 1 1 d . . . . .
H02B H 0.948690 0.446270 0.864770 0.057 Uiso 1 1 calc R . . . .
C02C C 0.4297(4) 0.3559(4) 0.5332(2) 0.0598(12) Uani 1 1 d . . . . .
H02C H 0.363187 0.342226 0.515120 0.072 Uiso 1 1 calc R . . . .
C02D C 0.8750(3) 0.7351(3) 0.9898(2) 0.0571(12) Uani 1 1 d . . . . .
H02D H 0.909482 0.720044 1.022409 0.069 Uiso 1 1 calc R . . . .
C02E C 1.0385(3) 0.5962(3) 0.79072(19) 0.0503(11) Uani 1 1 d . . . . .
C02F C 0.5744(3) 0.4642(3) 0.58651(19) 0.0517(11) Uani 1 1 d . . . . .
C02G C 0.8068(3) 0.6623(3) 0.9553(2) 0.0530(11) Uani 1 1 d . . . . .
H02G H 0.795794 0.597264 0.965182 0.064 Uiso 1 1 calc R . . . .
C02H C 0.4783(3) 0.4476(3) 0.5600(2) 0.0560(12) Uani 1 1 d . . . . .
H02H H 0.446103 0.496550 0.559869 0.067 Uiso 1 1 calc R . . . .
C02I C 0.3051(3) 0.3576(3) 0.6537(2) 0.0549(11) Uani 1 1 d . . . . .
H02I H 0.282488 0.412801 0.655705 0.066 Uiso 1 1 calc R . . . .
C02J C 0.8393(3) 0.8495(3) 0.9287(2) 0.0524(11) Uani 1 1 d . . . . .
H02J H 0.849472 0.914413 0.918816 0.063 Uiso 1 1 calc R . . . .
C02K C 0.6395(3) 0.2450(3) 0.5614(2) 0.0552(11) Uani 1 1 d . . . . .
C02L C 0.9313(4) 0.5218(3) 0.5812(2) 0.0572(12) Uani 1 1 d . . . . .
C02M C 0.9444(3) 0.5607(3) 0.81468(18) 0.0494(10) Uani 1 1 d . . . . .
C02N C 1.1650(3) 0.7833(3) 0.6369(2) 0.0547(11) Uani 1 1 d . . . . .
H02N H 1.230391 0.776626 0.643122 0.066 Uiso 1 1 calc R . . . .
C02O C 0.8922(4) 0.8299(3) 0.9759(2) 0.0604(13) Uani 1 1 d . . . . .
H02O H 0.939667 0.881114 0.998498 0.072 Uiso 1 1 calc R . . . .
C02P C 0.3610(3) 0.5100(3) 0.9366(2) 0.0548(11) Uani 1 1 d . . . . .
H02P H 0.298637 0.490836 0.951495 0.066 Uiso 1 1 calc R . . . .
C02Q C 0.9599(3) 0.9036(3) 0.7929(2) 0.0561(12) Uani 1 1 d . . . . .
C02R C 0.9641(3) 0.4807(3) 0.6315(2) 0.0570(12) Uani 1 1 d . . . . .
C02S C 0.6021(3) 0.1405(3) 0.8282(2) 0.0566(12) Uani 1 1 d . . . . .
H02S H 0.659545 0.119523 0.826456 0.068 Uiso 1 1 calc R . . . .
C02T C 0.4774(3) 0.2856(4) 0.5329(2) 0.0588(12) Uani 1 1 d . . . . .
H02T H 0.444423 0.223678 0.514792 0.071 Uiso 1 1 calc R . . . .
C02U C 0.7313(4) 0.8700(3) 0.6589(2) 0.0555(11) Uani 1 1 d . . . . .
H02U H 0.680125 0.859280 0.628403 0.067 Uiso 1 1 calc R . . . .
C02V C 1.0944(3) 0.7473(3) 0.6734(2) 0.0535(11) Uani 1 1 d . . . . .
C02W C 0.9968(3) 0.9806(3) 0.8324(2) 0.0613(13) Uani 1 1 d . . . . .
H02W H 0.972185 1.034705 0.829622 0.074 Uiso 1 1 calc R . . . .
C02X C 0.7927(4) 0.5238(3) 0.5208(2) 0.0567(12) Uani 1 1 d . . . . .
H02X H 0.722023 0.502007 0.510413 0.068 Uiso 1 1 calc R . . . .
C02Y C 0.6119(4) 0.1509(3) 0.5392(2) 0.0633(13) Uani 1 1 d . . . . .
H02Y H 0.545321 0.120682 0.522013 0.076 Uiso 1 1 calc R . . . .
C02Z C 1.2064(3) 0.6786(3) 0.7395(2) 0.0576(12) Uani 1 1 d . . . . .
H02Z H 1.264144 0.707197 0.721566 0.069 Uiso 1 1 calc R . . . .
C030 C 1.1298(3) 0.5830(3) 0.8112(2) 0.0569(12) Uani 1 1 d . . . . .
H030 H 1.134564 0.546268 0.842588 0.068 Uiso 1 1 calc R . . . .
C031 C 0.7722(3) 0.2897(3) 0.77104(19) 0.0492(10) Uani 1 1 d . . . . .
H031 H 0.813097 0.269687 0.798954 0.059 Uiso 1 1 calc R . . . .
C032 C 0.8799(3) 0.8983(3) 0.7471(2) 0.0549(12) Uani 1 1 d . . . . .
C033 C 1.2132(3) 0.6247(3) 0.7846(2) 0.0563(12) Uani 1 1 d . . . . .
H033 H 1.275883 0.616062 0.797685 0.068 Uiso 1 1 calc R . . . .
C034 C 0.8005(4) 0.2383(3) 0.5906(2) 0.0591(12) Uani 1 1 d . . . . .
H034 H 0.866376 0.267538 0.608942 0.071 Uiso 1 1 calc R . . . .
C035 C 0.5256(3) 0.0926(3) 0.8584(2) 0.0582(12) Uani 1 1 d . . . . .
H035 H 0.530279 0.038258 0.878362 0.070 Uiso 1 1 calc R . . . .
C036 C 0.8505(4) 0.9765(3) 0.7282(2) 0.0598(12) Uani 1 1 d . . . . .
H036 H 0.880660 1.039281 0.745810 0.072 Uiso 1 1 calc R . . . .
C037 C 0.2453(3) 0.2722(3) 0.6248(2) 0.0576(12) Uani 1 1 d . . . . .
H037 H 0.180047 0.267571 0.607380 0.069 Uiso 1 1 calc R . . . .
N038 N 0.6361(3) 0.7815(4) 1.0038(2) 0.0800(14) Uani 1 1 d . . . . .
C039 C 0.7765(4) 0.9615(3) 0.6834(2) 0.0610(13) Uani 1 1 d . . . . .
H039 H 0.757032 1.014606 0.669636 0.073 Uiso 1 1 calc R . . . .
C03A C 0.7763(4) 0.1455(3) 0.5667(2) 0.0683(14) Uani 1 1 d . . . . .
H03A H 0.826066 0.113226 0.567695 0.082 Uiso 1 1 calc R . . . .
C03B C 0.9932(4) 0.3830(4) 0.7257(2) 0.0632(13) Uani 1 1 d . . . . .
H03B H 1.002364 0.348734 0.757653 0.076 Uiso 1 1 calc R . . . .
C03C C 1.0690(4) 0.9797(3) 0.8758(2) 0.0631(13) Uani 1 1 d . . . . .
H03C H 1.093571 1.031941 0.903027 0.076 Uiso 1 1 calc R . . . .
C03D C 1.1374(3) 0.8296(3) 0.5908(2) 0.0578(12) Uani 1 1 d . . . . .
H03D H 1.184063 0.854429 0.565198 0.069 Uiso 1 1 calc R . . . .
C03E C 1.1041(4) 0.9000(3) 0.8783(2) 0.0648(14) Uani 1 1 d . . . . .
H03E H 1.153892 0.896162 0.907040 0.078 Uiso 1 1 calc R . . . .
C03F C 0.4420(4) 0.1247(3) 0.8594(2) 0.0614(13) Uani 1 1 d . . . . .
H03F H 0.388044 0.090445 0.878692 0.074 Uiso 1 1 calc R . . . .
C03G C 1.0638(4) 0.8258(3) 0.8370(2) 0.0601(13) Uani 1 1 d . . . . .
H03G H 1.088274 0.771544 0.838575 0.072 Uiso 1 1 calc R . . . .
C03H C 1.0830(4) 0.6557(4) 0.9648(2) 0.0702(14) Uani 1 1 d . . . . .
H03H H 1.020876 0.651832 0.941062 0.105 Uiso 1 1 calc GR . . . .
H03N H 1.139535 0.704630 0.951731 0.105 Uiso 1 1 calc GR . . . .
H03V H 1.076685 0.673758 1.003016 0.105 Uiso 1 1 calc GR . . . .
C03I C 0.5068(4) -0.0262(3) 0.6424(2) 0.0651(13) Uani 1 1 d . . . . .
H03I H 0.538221 -0.075674 0.643171 0.078 Uiso 1 1 calc R . . . .
C03J C 0.9949(4) 0.5839(3) 0.5486(2) 0.0690(14) Uani 1 1 d . . . . .
H03J H 1.065613 0.602994 0.558784 0.083 Uiso 1 1 calc R . . . .
C03K C 1.0734(4) 0.4289(4) 0.6978(2) 0.0649(13) Uani 1 1 d . . . . .
H03K H 1.138818 0.427189 0.711295 0.078 Uiso 1 1 calc R . . . .
C03L C 0.6821(4) 0.1004(4) 0.5420(2) 0.0680(14) Uani 1 1 d . . . . .
H03L H 0.664130 0.035738 0.526822 0.082 Uiso 1 1 calc R . . . .
C03M C 0.1978(4) 0.3255(4) 0.8348(2) 0.0632(13) Uani 1 1 d . . . . .
H03M H 0.145912 0.354838 0.834955 0.076 Uiso 1 1 calc R . . . .
C03N C 0.6375(4) 0.8570(4) 0.9916(2) 0.0685(14) Uani 1 1 d . . . . .
C03O C 0.9760(4) 0.8009(4) 0.6212(2) 0.0690(14) Uani 1 1 d . . . . .
H03O H 0.909793 0.805748 0.615067 0.083 Uiso 1 1 calc R . . . .
C03P C 0.9559(4) 0.6180(4) 0.5018(2) 0.0703(15) Uani 1 1 d . . . . .
H03P H 0.998344 0.662346 0.480072 0.084 Uiso 1 1 calc R . . . .
C03Q C 0.2832(4) 0.3683(4) 0.8112(2) 0.0706(14) Uani 1 1 d . . . . .
H03Q H 0.289555 0.428462 0.794995 0.085 Uiso 1 1 calc R . . . .
C03R C 0.8517(4) 0.5851(4) 0.4873(2) 0.0645(13) Uani 1 1 d . . . . .
H03R H 0.822214 0.604999 0.454592 0.077 Uiso 1 1 calc R . . . .
C03S C 0.2651(4) 0.1995(4) 0.8571(3) 0.0774(16) Uani 1 1 d . . . . .
H03S H 0.259369 0.139490 0.873422 0.093 Uiso 1 1 calc R . . . .
C03T C 1.0603(3) 0.4784(4) 0.6497(2) 0.0620(13) Uani 1 1 d . . . . .
H03T H 1.115602 0.509132 0.630396 0.074 Uiso 1 1 calc R . . . .
C03U C 0.5488(4) 0.0590(3) 0.6742(2) 0.0674(14) Uani 1 1 d . . . . .
H03U H 0.611231 0.067588 0.696174 0.081 Uiso 1 1 calc R . . . .
B03V B 0.3395(4) 0.6648(4) 0.5942(2) 0.0561(14) Uani 1 1 d . . . . .
C03W C 1.0426(4) 0.8392(4) 0.5825(2) 0.0634(13) Uani 1 1 d . . . . .
H03W H 1.022793 0.870753 0.551559 0.076 Uiso 1 1 calc R . . . .
C03X C 0.1896(4) 0.2394(4) 0.8581(3) 0.0770(16) Uani 1 1 d . . . . .
H03X H 0.131369 0.207602 0.874963 0.092 Uiso 1 1 calc R . . . .
B03Y B 0.8098(4) 0.9079(4) 0.5181(3) 0.0601(14) Uani 1 1 d . . . . .
B03Z B 0.8788(5) 0.1547(4) 0.8971(3) 0.0637(15) Uani 1 1 d . . . . .
C040 C 0.6387(5) 0.9531(4) 0.9740(3) 0.0863(18) Uani 1 1 d . . . . .
H04A H 0.591294 0.946375 0.940450 0.129 Uiso 1 1 calc GR . . . .
H04B H 0.706605 0.989172 0.966248 0.129 Uiso 1 1 calc GR . . . .
H04C H 0.619209 0.988178 1.003533 0.129 Uiso 1 1 calc GR . . . .
B041 B 1.3606(4) 0.8398(4) 0.9065(3) 0.0631(15) Uani 1 1 d . . . . .
N042 N 1.2046(6) 1.0020(9) 0.7500(4) 0.192(5) Uani 1 1 d . . . . .
C043 C 1.2677(8) 0.9690(7) 0.7537(3) 0.118(3) Uani 1 1 d . . . . .
C044 C 1.3547(7) 0.9286(6) 0.7573(4) 0.135(3) Uani 1 1 d . . . . .
H04D H 1.353357 0.893175 0.722340 0.203 Uiso 1 1 calc GR . . . .
H04E H 1.349605 0.884623 0.787589 0.203 Uiso 1 1 calc GR . . . .
H04F H 1.417864 0.981796 0.764457 0.203 Uiso 1 1 calc GR . . . .
N045 N 0.9918(6) 1.1961(6) 0.6534(5) 0.213(5) Uani 1 1 d . . . . .
C046 C 1.0563(6) 1.0503(5) 0.6494(4) 0.126(3) Uani 1 1 d . . . . .
H04G H 1.089938 1.053005 0.615973 0.190 Uiso 1 1 calc GR . . . .
H04H H 1.000086 0.990271 0.647582 0.190 Uiso 1 1 calc GR . . . .
H04I H 1.104311 1.052017 0.682088 0.190 Uiso 1 1 calc GR . . . .
C047 C 1.0199(6) 1.1303(6) 0.6533(5) 0.147(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00C 1.893(3) . ?
Fe01 N00K 2.009(4) . ?
Fe01 N00N 1.895(4) . ?
Fe01 N00P 1.977(4) . ?
Fe01 N00S 2.019(4) . ?
Fe01 N00X 1.978(4) . ?
Fe02 N00L 2.012(4) . ?
Fe02 N00M 1.975(4) . ?
Fe02 N00U 1.900(4) . ?
Fe02 N00Y 2.007(4) . ?
Fe02 N00Z 1.966(4) . ?
Fe02 N012 1.912(4) . ?
Fe03 N00O 2.119(3) . ?
Fe03 N00Q 2.112(3) . ?
Fe03 N00W 2.158(4) . ?
Fe03 N011 2.151(4) . ?
Fe03 N013 2.267(4) . ?
Fe03 N014 2.326(4) . ?
F004 B03Y 1.409(6) . ?
F005 B03Y 1.406(6) . ?
F006 B03V 1.406(6) . ?
F007 B03V 1.370(6) . ?
F008 B03Y 1.401(6) . ?
F009 B03Z 1.391(6) . ?
F00A B03Y 1.362(6) . ?
F00B B03V 1.375(6) . ?
N00C C01C 1.368(6) . ?
N00C C01E 1.367(5) . ?
F00D B041 1.386(7) . ?
F00E B03Z 1.378(6) . ?
F00F B041 1.373(6) . ?
F00G B03Z 1.419(7) . ?
F00H B03Z 1.367(7) . ?
F00I B03V 1.392(6) . ?
F00J B041 1.358(6) . ?
N00K C019 1.359(5) . ?
N00K C01J 1.367(5) . ?
N00L N00W 1.356(5) . ?
N00L C01F 1.382(5) . ?
N00M C02L 1.359(6) . ?
N00M C02X 1.347(6) . ?
N00N C01B 1.368(5) . ?
N00N C01G 1.349(6) . ?
N00O C023 1.354(6) . ?
N00O C02E 1.360(6) . ?
N00P N00V 1.346(5) . ?
N00P C01A 1.358(5) . ?
N00Q C01Q 1.344(6) . ?
N00Q C032 1.369(6) . ?
N00R C01H 1.355(5) . ?
N00R C01K 1.348(5) . ?
N00S N011 1.364(5) . ?
N00S C01D 1.362(5) . ?
N00T N00Z 1.355(5) . ?
N00T C028 1.356(5) . ?
N00U C021 1.378(6) . ?
N00U C02R 1.341(6) . ?
N00V C01M 1.368(5) . ?
N00W C01W 1.365(5) . ?
N00X C01Y 1.373(6) . ?
N00X C02G 1.344(6) . ?
N00Y C02K 1.374(6) . ?
N00Y C034 1.355(6) . ?
N00Z C01X 1.359(5) . ?
N010 C018 1.339(5) . ?
N010 C026 1.371(6) . ?
N011 C02M 1.377(5) . ?
N012 C01S 1.353(6) . ?
N012 C02F 1.356(6) . ?
N013 C02V 1.359(6) . ?
N013 C03O 1.354(6) . ?
N014 C02Q 1.357(5) . ?
N014 C03G 1.330(6) . ?
N015 C01L 1.142(6) . ?
N016 C01T 1.342(6) . ?
N016 C03U 1.338(6) . ?
F017 B041 1.406(7) . ?
C018 C028 1.454(6) . ?
C018 C02S 1.405(6) . ?
C019 C01V 1.367(6) . ?
C01A C01B 1.446(6) . ?
C01A C01P 1.411(6) . ?
C01B C01N 1.400(6) . ?
C01C C01J 1.463(6) . ?
C01C C01R 1.383(6) . ?
C01D C01E 1.456(6) . ?
C01D C02B 1.380(6) . ?
C01E C01Z 1.381(6) . ?
C01F C024 1.377(6) . ?
C01F C02F 1.455(6) . ?
C01G C01U 1.400(6) . ?
C01G C01Y 1.453(6) . ?
C01H C01T 1.504(6) . ?
C01H C025 1.372(6) . ?
N01I C029 1.344(6) . ?
N01I C03Q 1.351(6) . ?
C01J C01O 1.388(6) . ?
C01K C01M 1.466(6) . ?
C01K C02I 1.401(6) . ?
C01L C03H 1.444(7) . ?
C01M C01P 1.368(6) . ?
C01N C02A 1.404(6) . ?
C01O C02P 1.388(6) . ?
C01Q C01W 1.459(6) . ?
C01Q C02U 1.401(6) . ?
C01R C022 1.390(6) . ?
C01S C02K 1.469(7) . ?
C01S C02T 1.382(6) . ?
C01T C020 1.410(6) . ?
C01U C02A 1.379(6) . ?
C01V C02P 1.394(6) . ?
C01W C024 1.382(6) . ?
C01X C021 1.451(6) . ?
C01X C031 1.387(6) . ?
C01Y C02J 1.409(6) . ?
C01Z C022 1.377(6) . ?
C020 C027 1.382(6) . ?
C021 C03B 1.402(6) . ?
C023 C02V 1.463(6) . ?
C023 C02Z 1.396(6) . ?
C025 C037 1.385(6) . ?
C026 C029 1.483(6) . ?
C026 C03F 1.394(6) . ?
C027 C03I 1.388(6) . ?
C028 C031 1.400(6) . ?
C029 C03S 1.374(7) . ?
C02B C02M 1.369(6) . ?
C02C C02H 1.406(7) . ?
C02C C02T 1.381(7) . ?
C02D C02G 1.384(6) . ?
C02D C02O 1.381(7) . ?
C02E C02M 1.457(6) . ?
C02E C030 1.396(6) . ?
C02F C02H 1.381(6) . ?
C02I C037 1.393(6) . ?
C02J C02O 1.382(6) . ?
C02K C02Y 1.382(6) . ?
C02L C02R 1.465(7) . ?
C02L C03J 1.391(7) . ?
C02N C02V 1.395(6) . ?
C02N C03D 1.400(7) . ?
C02Q C02W 1.392(7) . ?
C02Q C032 1.478(7) . ?
C02R C03T 1.387(6) . ?
C02S C035 1.386(7) . ?
C02U C039 1.377(7) . ?
C02W C03C 1.386(7) . ?
C02X C03R 1.369(7) . ?
C02Y C03L 1.391(7) . ?
C02Z C033 1.374(6) . ?
C030 C033 1.381(7) . ?
C032 C036 1.391(6) . ?
C034 C03A 1.383(6) . ?
C035 C03F 1.392(6) . ?
C036 C039 1.387(7) . ?
N038 C03N 1.137(7) . ?
C03A C03L 1.354(7) . ?
C03B C03K 1.380(7) . ?
C03C C03E 1.388(6) . ?
C03D C03W 1.374(6) . ?
C03E C03G 1.396(7) . ?
C03I C03U 1.375(7) . ?
C03J C03P 1.378(7) . ?
C03K C03T 1.411(7) . ?
C03M C03Q 1.367(7) . ?
C03M C03X 1.362(7) . ?
C03N C040 1.464(7) . ?
C03O C03W 1.404(7) . ?
C03P C03R 1.397(7) . ?
C03S C03X 1.357(7) . ?
N042 C043 1.126(13) . ?
C043 C044 1.503(13) . ?
N045 C047 1.138(10) . ?
C046 C047 1.408(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe01 N00K 80.03(14) . . ?
N00C Fe01 N00N 174.49(15) . . ?
N00C Fe01 N00P 100.75(14) . . ?
N00C Fe01 N00S 79.78(14) . . ?
N00C Fe01 N00X 98.66(15) . . ?
N00K Fe01 N00S 159.79(14) . . ?
N00N Fe01 N00K 94.54(14) . . ?
N00N Fe01 N00P 79.84(14) . . ?
N00N Fe01 N00S 105.64(15) . . ?
N00N Fe01 N00X 80.76(15) . . ?
N00P Fe01 N00K 88.00(14) . . ?
N00P Fe01 N00S 96.60(14) . . ?
N00P Fe01 N00X 160.58(14) . . ?
N00X Fe01 N00K 94.57(14) . . ?
N00X Fe01 N00S 87.61(14) . . ?
N00M Fe02 N00L 86.95(15) . . ?
N00M Fe02 N00Y 95.15(15) . . ?
N00U Fe02 N00L 104.67(15) . . ?
N00U Fe02 N00M 80.29(16) . . ?
N00U Fe02 N00Y 94.85(15) . . ?
N00U Fe02 N00Z 80.04(16) . . ?
N00U Fe02 N012 174.76(16) . . ?
N00Y Fe02 N00L 160.44(15) . . ?
N00Z Fe02 N00L 96.18(15) . . ?
N00Z Fe02 N00M 160.24(16) . . ?
N00Z Fe02 N00Y 88.40(15) . . ?
N012 Fe02 N00L 80.51(15) . . ?
N012 Fe02 N00M 99.37(16) . . ?
N012 Fe02 N00Y 79.96(15) . . ?
N012 Fe02 N00Z 100.39(15) . . ?
N00O Fe03 N00W 124.33(14) . . ?
N00O Fe03 N011 77.87(14) . . ?
N00O Fe03 N013 72.45(14) . . ?
N00O Fe03 N014 84.82(13) . . ?
N00Q Fe03 N00O 150.50(14) . . ?
N00Q Fe03 N00W 77.10(14) . . ?
N00Q Fe03 N011 120.36(14) . . ?
N00Q Fe03 N013 88.77(14) . . ?
N00Q Fe03 N014 72.80(14) . . ?
N00W Fe03 N013 90.64(14) . . ?
N00W Fe03 N014 149.78(13) . . ?
N011 Fe03 N00W 102.34(14) . . ?
N011 Fe03 N013 149.94(13) . . ?
N011 Fe03 N014 90.73(14) . . ?
N013 Fe03 N014 91.29(14) . . ?
C01C N00C Fe01 120.2(3) . . ?
C01E N00C Fe01 120.5(3) . . ?
C01E N00C C01C 119.3(4) . . ?
C019 N00K Fe01 128.5(3) . . ?
C019 N00K C01J 116.9(4) . . ?
C01J N00K Fe01 114.4(3) . . ?
N00W N00L Fe02 138.1(3) . . ?
N00W N00L C01F 107.5(3) . . ?
C01F N00L Fe02 112.4(3) . . ?
C02L N00M Fe02 114.7(3) . . ?
C02X N00M Fe02 127.1(3) . . ?
C02X N00M C02L 117.9(4) . . ?
C01B N00N Fe01 118.9(3) . . ?
C01G N00N Fe01 119.4(3) . . ?
C01G N00N C01B 120.7(4) . . ?
C023 N00O Fe03 120.9(3) . . ?
C023 N00O C02E 121.4(4) . . ?
C02E N00O Fe03 116.1(3) . . ?
N00V N00P Fe01 138.7(3) . . ?
N00V N00P C01A 105.6(3) . . ?
C01A N00P Fe01 115.2(3) . . ?
C01Q N00Q Fe03 116.6(3) . . ?
C01Q N00Q C032 120.1(4) . . ?
C032 N00Q Fe03 121.4(3) . . ?
C01K N00R C01H 118.0(4) . . ?
N011 N00S Fe01 139.0(3) . . ?
C01D N00S Fe01 113.2(3) . . ?
C01D N00S N011 106.2(3) . . ?
N00Z N00T C028 111.8(4) . . ?
C021 N00U Fe02 118.3(3) . . ?
C02R N00U Fe02 119.6(3) . . ?
C02R N00U C021 121.3(4) . . ?
N00P N00V C01M 111.1(3) . . ?
N00L N00W Fe03 139.8(3) . . ?
N00L N00W C01W 107.1(4) . . ?
C01W N00W Fe03 112.6(3) . . ?
C01Y N00X Fe01 113.9(3) . . ?
C02G N00X Fe01 128.5(3) . . ?
C02G N00X C01Y 117.4(4) . . ?
C02K N00Y Fe02 114.8(3) . . ?
C034 N00Y Fe02 128.0(3) . . ?
C034 N00Y C02K 117.1(4) . . ?
N00T N00Z Fe02 138.7(3) . . ?
N00T N00Z C01X 104.9(4) . . ?
C01X N00Z Fe02 116.0(3) . . ?
C018 N010 C026 119.3(4) . . ?
N00S N011 Fe03 139.2(3) . . ?
N00S N011 C02M 107.6(3) . . ?
C02M N011 Fe03 111.9(3) . . ?
C01S N012 Fe02 119.7(3) . . ?
C01S N012 C02F 120.7(4) . . ?
C02F N012 Fe02 119.5(3) . . ?
C02V N013 Fe03 115.4(3) . . ?
C03O N013 Fe03 127.3(3) . . ?
C03O N013 C02V 117.3(4) . . ?
C02Q N014 Fe03 114.3(3) . . ?
C03G N014 Fe03 127.5(3) . . ?
C03G N014 C02Q 117.5(4) . . ?
C03U N016 C01T 118.3(4) . . ?
N010 C018 C028 117.2(4) . . ?
N010 C018 C02S 123.1(4) . . ?
C02S C018 C028 119.7(4) . . ?
N00K C019 C01V 123.4(4) . . ?
N00P C01A C01B 113.7(4) . . ?
N00P C01A C01P 110.4(4) . . ?
C01P C01A C01B 135.9(4) . . ?
N00N C01B C01A 111.1(4) . . ?
N00N C01B C01N 121.3(4) . . ?
C01N C01B C01A 127.5(4) . . ?
N00C C01C C01J 111.1(4) . . ?
N00C C01C C01R 120.6(4) . . ?
C01R C01C C01J 128.3(4) . . ?
N00S C01D C01E 114.9(4) . . ?
N00S C01D C02B 112.0(4) . . ?
C02B C01D C01E 133.2(4) . . ?
N00C C01E C01D 110.4(4) . . ?
N00C C01E C01Z 121.4(4) . . ?
C01Z C01E C01D 128.3(4) . . ?
N00L C01F C02F 115.0(4) . . ?
C024 C01F N00L 110.1(4) . . ?
C024 C01F C02F 134.8(4) . . ?
N00N C01G C01U 121.0(4) . . ?
N00N C01G C01Y 111.4(4) . . ?
C01U C01G C01Y 127.5(4) . . ?
N00R C01H C01T 116.2(4) . . ?
N00R C01H C025 122.5(4) . . ?
C025 C01H C01T 121.3(4) . . ?
C029 N01I C03Q 118.2(4) . . ?
N00K C01J C01C 113.9(4) . . ?
N00K C01J C01O 122.2(4) . . ?
C01O C01J C01C 123.9(4) . . ?
N00R C01K C01M 117.8(4) . . ?
N00R C01K C02I 122.7(4) . . ?
C02I C01K C01M 119.5(4) . . ?
N015 C01L C03H 178.4(6) . . ?
N00V C01M C01K 120.1(4) . . ?
N00V C01M C01P 107.9(4) . . ?
C01P C01M C01K 132.0(4) . . ?
C01B C01N C02A 116.9(4) . . ?
C02P C01O C01J 119.7(4) . . ?
C01M C01P C01A 105.0(4) . . ?
N00Q C01Q C01W 113.9(4) . . ?
N00Q C01Q C02U 121.3(4) . . ?
C02U C01Q C01W 124.7(4) . . ?
C01C C01R C022 119.7(4) . . ?
N012 C01S C02K 112.1(4) . . ?
N012 C01S C02T 121.0(4) . . ?
C02T C01S C02K 126.9(4) . . ?
N016 C01T C01H 116.4(4) . . ?
N016 C01T C020 121.4(4) . . ?
C020 C01T C01H 122.2(4) . . ?
C02A C01U C01G 118.3(4) . . ?
C019 C01V C02P 119.6(4) . . ?
N00W C01W C01Q 118.0(4) . . ?
N00W C01W C024 111.1(4) . . ?
C024 C01W C01Q 130.9(4) . . ?
N00Z C01X C021 113.0(4) . . ?
N00Z C01X C031 111.5(4) . . ?
C031 C01X C021 135.5(4) . . ?
N00X C01Y C01G 114.0(4) . . ?
N00X C01Y C02J 121.1(4) . . ?
C02J C01Y C01G 124.9(4) . . ?
C022 C01Z C01E 119.4(4) . . ?
C027 C020 C01T 118.8(4) . . ?
N00U C021 C01X 111.5(4) . . ?
N00U C021 C03B 120.2(5) . . ?
C03B C021 C01X 128.2(5) . . ?
C01Z C022 C01R 119.6(4) . . ?
N00O C023 C02V 114.0(4) . . ?
N00O C023 C02Z 119.4(4) . . ?
C02Z C023 C02V 126.6(4) . . ?
C01F C024 C01W 104.0(4) . . ?
C01H C025 C037 119.7(4) . . ?
N010 C026 C029 118.0(4) . . ?
N010 C026 C03F 119.9(4) . . ?
C03F C026 C029 122.1(4) . . ?
C020 C027 C03I 119.5(4) . . ?
N00T C028 C018 120.4(4) . . ?
N00T C028 C031 107.0(4) . . ?
C031 C028 C018 132.6(4) . . ?
N01I C029 C026 116.0(4) . . ?
N01I C029 C03S 120.0(4) . . ?
C03S C029 C026 124.0(4) . . ?
C01U C02A C01N 121.9(4) . . ?
C02M C02B C01D 103.6(4) . . ?
C02T C02C C02H 120.9(5) . . ?
C02O C02D C02G 118.9(5) . . ?
N00O C02E C02M 113.7(4) . . ?
N00O C02E C030 120.4(4) . . ?
C030 C02E C02M 125.7(4) . . ?
N012 C02F C01F 111.3(4) . . ?
N012 C02F C02H 121.1(4) . . ?
C02H C02F C01F 127.6(4) . . ?
N00X C02G C02D 123.9(4) . . ?
C02F C02H C02C 117.8(5) . . ?
C037 C02I C01K 118.1(4) . . ?
C02O C02J C01Y 119.5(4) . . ?
N00Y C02K C01S 113.1(4) . . ?
N00Y C02K C02Y 121.5(5) . . ?
C02Y C02K C01S 125.3(4) . . ?
N00M C02L C02R 113.5(4) . . ?
N00M C02L C03J 121.3(5) . . ?
C03J C02L C02R 125.2(5) . . ?
N011 C02M C02E 118.6(4) . . ?
C02B C02M N011 110.6(4) . . ?
C02B C02M C02E 130.7(4) . . ?
C02V C02N C03D 118.6(4) . . ?
C02D C02O C02J 119.1(4) . . ?
C01O C02P C01V 118.1(4) . . ?
N014 C02Q C02W 120.9(4) . . ?
N014 C02Q C032 115.3(4) . . ?
C02W C02Q C032 123.7(4) . . ?
N00U C02R C02L 111.1(4) . . ?
N00U C02R C03T 121.1(5) . . ?
C03T C02R C02L 127.6(5) . . ?
C035 C02S C018 117.7(4) . . ?
C02C C02T C01S 118.5(4) . . ?
C039 C02U C01Q 118.6(5) . . ?
N013 C02V C023 115.2(4) . . ?
N013 C02V C02N 122.6(4) . . ?
C02N C02V C023 122.2(4) . . ?
C03C C02W C02Q 121.1(4) . . ?
N00M C02X C03R 123.2(5) . . ?
C02K C02Y C03L 119.8(5) . . ?
C033 C02Z C023 119.7(5) . . ?
C033 C030 C02E 118.4(5) . . ?
C01X C031 C028 104.8(4) . . ?
N00Q C032 C02Q 114.2(4) . . ?
N00Q C032 C036 120.5(5) . . ?
C036 C032 C02Q 125.2(4) . . ?
C02Z C033 C030 120.7(4) . . ?
N00Y C034 C03A 122.6(5) . . ?
C02S C035 C03F 119.4(4) . . ?
C039 C036 C032 119.0(4) . . ?
C025 C037 C02I 119.0(4) . . ?
C02U C039 C036 120.4(5) . . ?
C03L C03A C034 120.2(5) . . ?
C03K C03B C021 118.0(5) . . ?
C02W C03C C03E 118.0(5) . . ?
C03W C03D C02N 119.9(5) . . ?
C03C C03E C03G 117.7(5) . . ?
C035 C03F C026 120.4(5) . . ?
N014 C03G C03E 124.9(4) . . ?
C03U C03I C027 117.9(5) . . ?
C03P C03J C02L 120.3(5) . . ?
C03B C03K C03T 121.4(5) . . ?
C03A C03L C02Y 118.6(5) . . ?
C03X C03M C03Q 117.9(5) . . ?
N038 C03N C040 178.2(7) . . ?
N013 C03O C03W 123.5(5) . . ?
C03J C03P C03R 117.9(5) . . ?
N01I C03Q C03M 123.3(5) . . ?
C02X C03R C03P 119.3(5) . . ?
C03X C03S C029 121.1(5) . . ?
C02R C03T C03K 117.9(5) . . ?
N016 C03U C03I 124.1(5) . . ?
F007 B03V F006 111.1(4) . . ?
F007 B03V F00B 110.8(5) . . ?
F007 B03V F00I 109.8(4) . . ?
F00B B03V F006 111.4(4) . . ?
F00B B03V F00I 107.9(4) . . ?
F00I B03V F006 105.7(4) . . ?
C03D C03W C03O 118.0(5) . . ?
C03S C03X C03M 119.5(5) . . ?
F005 B03Y F004 108.1(4) . . ?
F008 B03Y F004 109.0(5) . . ?
F008 B03Y F005 107.5(4) . . ?
F00A B03Y F004 110.9(4) . . ?
F00A B03Y F005 110.6(5) . . ?
F00A B03Y F008 110.7(4) . . ?
F009 B03Z F00G 108.5(5) . . ?
F00E B03Z F009 109.1(4) . . ?
F00E B03Z F00G 110.2(5) . . ?
F00H B03Z F009 111.5(5) . . ?
F00H B03Z F00E 110.2(5) . . ?
F00H B03Z F00G 107.3(4) . . ?
F00D B041 F017 107.1(5) . . ?
F00F B041 F00D 111.7(5) . . ?
F00F B041 F017 107.7(5) . . ?
F00J B041 F00D 111.4(5) . . ?
F00J B041 F00F 111.4(4) . . ?
F00J B041 F017 107.3(5) . . ?
N042 C043 C044 177.4(12) . . ?
N045 C047 C046 176.1(14) . . ?

_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_TR_2017_Fe3_390nm_05mj_800ps
_database_code_depnum_ccdc_archive 'CCDC 1942208'
loop_
_audit_author_name
_audit_author_address
'jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_05mj_800ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_TR_2017_Fe3_390nm_05mj_800ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.323 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_800ps 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.87 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_800ps_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 0)[ 1-1 0] Est.d BASF       0.73 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 03:56 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe2.90 N28'
_chemical_formula_weight         2177.07
_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 0.0052 0.0023 '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 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0546(4)
_cell_length_b                   14.5151(4)
_cell_length_c                   24.3279(6)
_cell_angle_alpha                91.319(2)
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                107.594(2)
_cell_volume                     4695.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3233
_diffrn_reflns_av_unetI/netI     0.6201
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            146898
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.485
_diffrn_reflns_theta_min         0.937
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.830
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8324
_reflns_number_total             17617
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.0078(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2907
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      0.941
_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)+(0.1539P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2569
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.66592(6) 0.58191(5) 0.85161(3) 0.0501(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75282(6) 0.42063(6) 0.62469(4) 0.0540(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90300(6) 0.69647(6) 0.73376(4) 0.0473(3) Uani 0.9 1 d . . P . .
F004 F 0.8667(3) 0.9517(2) 0.56826(15) 0.0703(10) Uani 1 1 d . . . . .
F005 F 0.8320(3) 0.9750(2) 0.47719(15) 0.0721(10) Uani 1 1 d . . . . .
F006 F 0.3850(3) 0.7321(3) 0.63884(17) 0.0797(11) Uani 1 1 d . . . . .
F007 F 0.2790(3) 0.6993(3) 0.55800(16) 0.0828(12) Uani 1 1 d . . . . .
F008 F 0.7079(3) 0.8888(3) 0.52400(17) 0.0804(11) Uani 1 1 d . . . . .
F009 F 0.8322(3) 0.1068(3) 0.84686(18) 0.0887(13) Uani 1 1 d . . . . .
F00A F 0.8291(3) 0.8250(3) 0.50432(18) 0.0896(13) Uani 1 1 d . . . . .
F00B F 0.4089(3) 0.6396(3) 0.56717(17) 0.0894(13) Uani 1 1 d . . . . .
N00C N 0.6636(3) 0.4685(3) 0.88847(18) 0.0487(11) Uani 1 1 d . . . . .
F00D F 1.4251(4) 0.8244(3) 0.87038(19) 0.0984(14) Uani 1 1 d . . . . .
F00E F 0.9448(4) 0.1091(3) 0.92054(18) 0.0994(16) Uani 1 1 d . . . . .
F00F F 1.2711(3) 0.7660(3) 0.9000(2) 0.0933(14) Uani 1 1 d . . . . .
F00G F 0.8040(4) 0.1528(3) 0.9318(2) 0.0956(13) Uani 1 1 d . . . . .
F00H F 0.9285(3) 0.2493(3) 0.8911(2) 0.0931(13) Uani 1 1 d . . . . .
F00I F 0.2826(3) 0.5824(3) 0.61726(19) 0.0905(12) Uani 1 1 d . . . . .
F00J F 1.3454(3) 0.9272(3) 0.90025(19) 0.0892(13) Uani 1 1 d . . . . .
N00K N 0.5427(4) 0.5644(3) 0.88927(19) 0.0519(11) Uani 1 1 d . . . . .
N00L N 0.7261(4) 0.5438(3) 0.6465(2) 0.0536(12) Uani 1 1 d . . . . .
N00M N 0.8306(4) 0.4937(3) 0.5681(2) 0.0591(13) Uani 1 1 d . . . . .
N00N N 0.6593(4) 0.6968(3) 0.8187(2) 0.0517(11) Uani 1 1 d . . . . .
N00O N 1.0318(4) 0.6499(3) 0.7467(2) 0.0552(12) Uani 1 1 d . . . . .
N00P N 0.5772(3) 0.5268(3) 0.78274(19) 0.0488(11) Uani 1 1 d . . . . .
N00Q N 0.8358(4) 0.8077(3) 0.7225(2) 0.0580(12) Uani 1 1 d . . . . .
N00R N 0.4368(4) 0.2846(3) 0.6758(2) 0.0551(12) Uani 1 1 d . . . . .
N00S N 0.7908(4) 0.5579(3) 0.82830(19) 0.0520(11) Uani 1 1 d . . . . .
N00T N 0.6416(4) 0.3137(3) 0.7199(2) 0.0574(12) Uani 1 1 d . . . . .
H00T H 0.579586 0.312331 0.708478 0.069 Uiso 1 1 calc R . . . .
N00U N 0.8853(4) 0.4368(3) 0.6580(2) 0.0547(12) Uani 1 1 d . . . . .
N00V N 0.5275(4) 0.4395(3) 0.7578(2) 0.0540(12) Uani 1 1 d . . . . .
H00V H 0.535732 0.384692 0.768747 0.065 Uiso 1 1 calc R . . . .
N00W N 0.7770(4) 0.6315(3) 0.67210(19) 0.0506(11) Uani 1 1 d . . . . .
N00X N 0.7540(4) 0.6776(3) 0.9088(2) 0.0548(12) Uani 1 1 d . . . . .
N00Y N 0.7344(4) 0.2893(3) 0.5885(2) 0.0567(12) Uani 1 1 d . . . . .
N00Z N 0.7224(3) 0.3581(3) 0.6938(2) 0.0554(12) Uani 1 1 d . . . . .
N010 N 0.5127(4) 0.2545(3) 0.8025(2) 0.0559(12) Uani 1 1 d . . . . .
N011 N 0.8685(3) 0.6022(3) 0.8008(2) 0.0519(11) Uani 1 1 d . . . . .
N012 N 0.6202(3) 0.3943(3) 0.5875(2) 0.0530(12) Uani 1 1 d . . . . .
N013 N 1.0023(4) 0.7575(3) 0.6666(2) 0.0616(13) Uani 1 1 d . . . . .
N014 N 0.9938(4) 0.8251(3) 0.7959(2) 0.0597(13) Uani 1 1 d . . . . .
N015 N 1.1144(4) 0.4890(4) 0.9605(2) 0.0713(15) Uani 1 1 d . . . . .
N016 N 0.5083(4) 0.1314(3) 0.6760(2) 0.0647(14) Uani 1 1 d . . . . .
F017 F 1.4073(4) 0.8403(4) 0.9605(2) 0.1047(15) Uani 1 1 d . . . . .
C018 C 0.5909(4) 0.2203(4) 0.8002(2) 0.0512(14) Uani 1 1 d . . . . .
C019 C 0.4812(4) 0.6223(4) 0.8885(2) 0.0550(14) Uani 1 1 d . . . . .
H019 H 0.501091 0.682296 0.871472 0.066 Uiso 1 1 calc R . . . .
C01A C 0.5439(4) 0.5909(4) 0.7524(2) 0.0510(13) Uani 1 1 d . . . . .
C01B C 0.5913(4) 0.6910(4) 0.7733(2) 0.0509(13) Uani 1 1 d . . . . .
C01C C 0.5857(4) 0.4262(4) 0.9177(2) 0.0502(13) Uani 1 1 d . . . . .
C01D C 0.8168(4) 0.4872(4) 0.8567(2) 0.0504(13) Uani 1 1 d . . . . .
C01E C 0.7403(4) 0.4302(4) 0.8886(2) 0.0516(13) Uani 1 1 d . . . . .
C01F C 0.6389(5) 0.5526(4) 0.6174(2) 0.0533(14) Uani 1 1 d . . . . .
C01G C 0.7091(4) 0.7845(4) 0.8452(2) 0.0523(14) Uani 1 1 d . . . . .
C01H C 0.3759(5) 0.2019(4) 0.6468(3) 0.0567(14) Uani 1 1 d . . . . .
N01I N 0.3587(4) 0.3282(4) 0.8091(2) 0.0698(15) Uani 1 1 d . . . . .
C01J C 0.5130(4) 0.4801(4) 0.9163(2) 0.0512(13) Uani 1 1 d . . . . .
C01K C 0.3987(5) 0.3593(4) 0.6799(2) 0.0547(14) Uani 1 1 d . . . . .
C01L C 1.1008(4) 0.5627(5) 0.9625(3) 0.0611(15) Uani 1 1 d . . . . .
C01M C 0.4621(4) 0.4465(4) 0.7129(3) 0.0556(15) Uani 1 1 d . . . . .
C01N C 0.5690(5) 0.7723(4) 0.7530(3) 0.0562(14) Uani 1 1 d . . . . .
H01N H 0.521124 0.767879 0.721532 0.067 Uiso 1 1 calc R . . . .
C01O C 0.4227(4) 0.4508(4) 0.9396(2) 0.0550(14) Uani 1 1 d . . . . .
H01O H 0.403601 0.391277 0.957157 0.066 Uiso 1 1 calc R . . . .
C01P C 0.4707(4) 0.5430(4) 0.7086(2) 0.0526(14) Uani 1 1 d . . . . .
H01P H 0.435093 0.571000 0.681906 0.063 Uiso 1 1 calc R . . . .
C01Q C 0.7632(4) 0.7931(4) 0.6799(3) 0.0552(14) Uani 1 1 d . . . . .
C01R C 0.5817(5) 0.3425(4) 0.9448(3) 0.0565(14) Uani 1 1 d . . . . .
H01R H 0.526070 0.312389 0.964027 0.068 Uiso 1 1 calc R . . . .
C01S C 0.5744(5) 0.3075(4) 0.5598(3) 0.0600(15) Uani 1 1 d . . . . .
C01T C 0.4204(4) 0.1199(4) 0.6437(3) 0.0545(14) Uani 1 1 d . . . . .
C01U C 0.6916(4) 0.8688(4) 0.8272(3) 0.0554(15) Uani 1 1 d . . . . .
H01U H 0.726944 0.929815 0.845789 0.066 Uiso 1 1 calc R . . . .
C01V C 0.3922(4) 0.5968(4) 0.9112(3) 0.0569(15) Uani 1 1 d . . . . .
H01V H 0.351664 0.638726 0.909659 0.068 Uiso 1 1 calc R . . . .
C01W C 0.7242(5) 0.6936(4) 0.6574(3) 0.0560(14) Uani 1 1 d . . . . .
C01X C 0.8027(4) 0.3436(4) 0.7260(3) 0.0557(15) Uani 1 1 d . . . . .
C01Y C 0.7689(5) 0.7719(4) 0.8952(3) 0.0569(15) Uani 1 1 d . . . . .
C01Z C 0.7410(5) 0.3472(4) 0.9156(3) 0.0588(15) Uani 1 1 d . . . . .
H01Z H 0.795510 0.321556 0.914870 0.071 Uiso 1 1 calc R . . . .
C020 C 0.3737(5) 0.0364(4) 0.6094(3) 0.0597(15) Uani 1 1 d . . . . .
H020 H 0.312270 0.029944 0.586808 0.072 Uiso 1 1 calc R . . . .
C021 C 0.8975(5) 0.3887(4) 0.7054(3) 0.0591(16) Uani 1 1 d . . . . .
C022 C 0.6604(5) 0.3030(4) 0.9435(3) 0.0589(15) Uani 1 1 d . . . . .
H022 H 0.658571 0.245595 0.961901 0.071 Uiso 1 1 calc R . . . .
C023 C 1.1139(4) 0.6905(4) 0.7209(3) 0.0541(14) Uani 1 1 d . . . . .
C024 C 0.6349(5) 0.6461(4) 0.6226(2) 0.0550(14) Uani 1 1 d . . . . .
H024 H 0.584533 0.672149 0.606645 0.066 Uiso 1 1 calc R . . . .
C025 C 0.2821(5) 0.1938(4) 0.6213(3) 0.0573(15) Uani 1 1 d . . . . .
H025 H 0.242911 0.135306 0.601284 0.069 Uiso 1 1 calc R . . . .
C026 C 0.4361(5) 0.2059(4) 0.8325(3) 0.0598(15) Uani 1 1 d . . . . .
C027 C 0.4182(5) -0.0371(4) 0.6086(3) 0.0617(16) Uani 1 1 d . . . . .
H027 H 0.388429 -0.093771 0.584913 0.074 Uiso 1 1 calc R . . . .
C028 C 0.6682(5) 0.2716(4) 0.7659(2) 0.0540(14) Uani 1 1 d . . . . .
C029 C 0.3499(5) 0.2441(4) 0.8330(3) 0.0606(15) Uani 1 1 d . . . . .
C02A C 0.6224(5) 0.8617(4) 0.7821(3) 0.0616(16) Uani 1 1 d . . . . .
H02A H 0.609566 0.918949 0.769879 0.074 Uiso 1 1 calc R . . . .
C02B C 0.9128(5) 0.4879(4) 0.8493(2) 0.0568(15) Uani 1 1 d . . . . .
H02B H 0.948953 0.447226 0.864961 0.068 Uiso 1 1 calc R . . . .
C02C C 0.4296(5) 0.3560(5) 0.5335(3) 0.0652(16) Uani 1 1 d . . . . .
H02C H 0.362785 0.342124 0.515801 0.078 Uiso 1 1 calc R . . . .
C02D C 0.8746(5) 0.7353(4) 0.9898(3) 0.0607(16) Uani 1 1 d . . . . .
H02D H 0.907768 0.720208 1.022920 0.073 Uiso 1 1 calc R . . . .
C02E C 1.0377(4) 0.5960(4) 0.7905(2) 0.0540(14) Uani 1 1 d . . . . .
C02F C 0.5737(4) 0.4646(4) 0.5869(3) 0.0558(14) Uani 1 1 d . . . . .
C02G C 0.8067(4) 0.6624(4) 0.9549(3) 0.0577(15) Uani 1 1 d . . . . .
H02G H 0.797113 0.597311 0.964334 0.069 Uiso 1 1 calc R . . . .
C02H C 0.4785(5) 0.4474(5) 0.5601(3) 0.0614(16) Uani 1 1 d . . . . .
H02H H 0.446387 0.496385 0.559578 0.074 Uiso 1 1 calc R . . . .
C02I C 0.3048(5) 0.3572(4) 0.6539(3) 0.0604(16) Uani 1 1 d . . . . .
H02I H 0.282479 0.412589 0.655738 0.072 Uiso 1 1 calc R . . . .
C02J C 0.8395(4) 0.8494(4) 0.9288(3) 0.0559(14) Uani 1 1 d . . . . .
H02J H 0.849722 0.914358 0.918950 0.067 Uiso 1 1 calc R . . . .
C02K C 0.6405(5) 0.2461(4) 0.5622(3) 0.0585(15) Uani 1 1 d . . . . .
C02L C 0.9320(5) 0.5215(4) 0.5809(3) 0.0606(15) Uani 1 1 d . . . . .
C02M C 0.9443(4) 0.5607(4) 0.8140(2) 0.0520(14) Uani 1 1 d . . . . .
C02N C 1.1651(4) 0.7830(4) 0.6369(3) 0.0583(15) Uani 1 1 d . . . . .
H02N H 1.230243 0.775712 0.642927 0.070 Uiso 1 1 calc R . . . .
C02O C 0.8930(5) 0.8303(4) 0.9757(3) 0.0651(17) Uani 1 1 d . . . . .
H02O H 0.941652 0.881359 0.997800 0.078 Uiso 1 1 calc R . . . .
C02P C 0.3616(5) 0.5098(4) 0.9365(3) 0.0597(15) Uani 1 1 d . . . . .
H02P H 0.299444 0.490953 0.951613 0.072 Uiso 1 1 calc R . . . .
C02Q C 0.9611(5) 0.9037(4) 0.7932(3) 0.0629(16) Uani 1 1 d . . . . .
C02R C 0.9640(4) 0.4811(4) 0.6313(3) 0.0605(16) Uani 1 1 d . . . . .
C02S C 0.6021(5) 0.1403(4) 0.8283(3) 0.0586(15) Uani 1 1 d . . . . .
H02S H 0.660021 0.119950 0.826697 0.070 Uiso 1 1 calc R . . . .
C02T C 0.4780(5) 0.2858(5) 0.5326(3) 0.0634(16) Uani 1 1 d . . . . .
H02T H 0.445646 0.224344 0.513876 0.076 Uiso 1 1 calc R . . . .
C02U C 0.7313(5) 0.8699(4) 0.6592(3) 0.0601(15) Uani 1 1 d . . . . .
H02U H 0.679147 0.858946 0.629251 0.072 Uiso 1 1 calc R . . . .
C02V C 1.0937(4) 0.7468(4) 0.6737(3) 0.0577(15) Uani 1 1 d . . . . .
C02W C 0.9966(5) 0.9810(4) 0.8325(3) 0.0659(17) Uani 1 1 d . . . . .
H02W H 0.971071 1.034480 0.830122 0.079 Uiso 1 1 calc R . . . .
C02X C 0.7912(5) 0.5233(4) 0.5212(3) 0.0611(16) Uani 1 1 d . . . . .
H02X H 0.720542 0.501015 0.510968 0.073 Uiso 1 1 calc R . . . .
C02Y C 0.6116(6) 0.1512(4) 0.5386(3) 0.0701(18) Uani 1 1 d . . . . .
H02Y H 0.545219 0.121894 0.520825 0.084 Uiso 1 1 calc R . . . .
C02Z C 1.2064(4) 0.6780(4) 0.7389(3) 0.0586(15) Uani 1 1 d . . . . .
H02Z H 1.263146 0.705377 0.719960 0.070 Uiso 1 1 calc R . . . .
C030 C 1.1298(5) 0.5829(4) 0.8111(3) 0.0650(17) Uani 1 1 d . . . . .
H030 H 1.134366 0.545891 0.842461 0.078 Uiso 1 1 calc R . . . .
C031 C 0.7715(5) 0.2898(4) 0.7715(2) 0.0534(14) Uani 1 1 d . . . . .
H031 H 0.811981 0.270338 0.799909 0.064 Uiso 1 1 calc R . . . .
C032 C 0.8797(5) 0.8978(4) 0.7474(3) 0.0598(16) Uani 1 1 d . . . . .
C033 C 1.2142(5) 0.6252(5) 0.7847(3) 0.0663(17) Uani 1 1 d . . . . .
H033 H 1.277221 0.617758 0.798232 0.080 Uiso 1 1 calc R . . . .
C034 C 0.8001(5) 0.2382(4) 0.5902(3) 0.0601(15) Uani 1 1 d . . . . .
H034 H 0.866099 0.267497 0.608497 0.072 Uiso 1 1 calc R . . . .
C035 C 0.5258(5) 0.0919(4) 0.8585(3) 0.0639(16) Uani 1 1 d . . . . .
H035 H 0.529889 0.036968 0.877972 0.077 Uiso 1 1 calc R . . . .
C036 C 0.8513(5) 0.9758(4) 0.7284(3) 0.0644(17) Uani 1 1 d . . . . .
H036 H 0.882078 1.038568 0.745905 0.077 Uiso 1 1 calc R . . . .
C037 C 0.2439(4) 0.2713(4) 0.6249(3) 0.0617(16) Uani 1 1 d . . . . .
H037 H 0.178235 0.266289 0.608039 0.074 Uiso 1 1 calc R . . . .
N038 N 0.6356(5) 0.7821(5) 1.0039(3) 0.0877(19) Uani 1 1 d . . . . .
C039 C 0.7777(5) 0.9618(5) 0.6837(3) 0.0672(17) Uani 1 1 d . . . . .
H039 H 0.759150 1.015368 0.669729 0.081 Uiso 1 1 calc R . . . .
C03A C 0.7767(6) 0.1463(4) 0.5670(3) 0.0709(18) Uani 1 1 d . . . . .
H03A H 0.826239 0.113876 0.568591 0.085 Uiso 1 1 calc R . . . .
C03B C 0.9925(5) 0.3829(5) 0.7255(3) 0.0652(17) Uani 1 1 d . . . . .
H03B H 1.001357 0.348455 0.757385 0.078 Uiso 1 1 calc R . . . .
C03C C 1.0703(5) 0.9793(4) 0.8758(3) 0.0670(17) Uani 1 1 d . . . . .
H03C H 1.096119 1.032029 0.902640 0.080 Uiso 1 1 calc R . . . .
C03D C 1.1376(5) 0.8302(4) 0.5910(3) 0.0606(15) Uani 1 1 d . . . . .
H03D H 1.184155 0.855595 0.565483 0.073 Uiso 1 1 calc R . . . .
C03E C 1.1043(5) 0.9010(5) 0.8786(3) 0.0719(18) Uani 1 1 d . . . . .
H03E H 1.153761 0.897170 0.907549 0.086 Uiso 1 1 calc R . . . .
C03F C 0.4437(5) 0.1251(4) 0.8596(3) 0.0673(17) Uani 1 1 d . . . . .
H03F H 0.390619 0.091302 0.879555 0.081 Uiso 1 1 calc R . . . .
C03G C 1.0634(5) 0.8253(4) 0.8369(3) 0.0664(17) Uani 1 1 d . . . . .
H03G H 1.087739 0.770920 0.838647 0.080 Uiso 1 1 calc R . . . .
C03H C 1.0827(5) 0.6555(5) 0.9650(3) 0.0733(18) Uani 1 1 d . . . . .
H03H H 1.022127 0.652488 0.940027 0.110 Uiso 1 1 calc GR . . . .
H03N H 1.140425 0.705340 0.953592 0.110 Uiso 1 1 calc GR . . . .
H03V H 1.073356 0.671623 1.002944 0.110 Uiso 1 1 calc GR . . . .
C03I C 0.5055(5) -0.0264(4) 0.6424(3) 0.0681(17) Uani 1 1 d . . . . .
H03I H 0.535656 -0.076827 0.643697 0.082 Uiso 1 1 calc R . . . .
C03J C 0.9947(5) 0.5836(4) 0.5493(3) 0.0689(18) Uani 1 1 d . . . . .
H03J H 1.065364 0.603482 0.559574 0.083 Uiso 1 1 calc R . . . .
C03K C 1.0726(5) 0.4285(5) 0.6979(3) 0.0679(17) Uani 1 1 d . . . . .
H03K H 1.137620 0.425821 0.711348 0.082 Uiso 1 1 calc R . . . .
C03L C 0.6812(6) 0.1009(5) 0.5414(3) 0.076(2) Uani 1 1 d . . . . .
H03L H 0.663356 0.036403 0.526047 0.091 Uiso 1 1 calc R . . . .
C03M C 0.1964(5) 0.3253(5) 0.8351(3) 0.0688(17) Uani 1 1 d . . . . .
H03M H 0.144479 0.354657 0.834781 0.083 Uiso 1 1 calc R . . . .
C03N C 0.6380(5) 0.8573(5) 0.9914(3) 0.0726(18) Uani 1 1 d . . . . .
C03O C 0.9762(6) 0.8017(5) 0.6212(3) 0.0719(18) Uani 1 1 d . . . . .
H03O H 0.909987 0.806598 0.615450 0.086 Uiso 1 1 calc R . . . .
C03P C 0.9547(6) 0.6171(5) 0.5026(3) 0.0722(18) Uani 1 1 d . . . . .
H03P H 0.997643 0.661353 0.480999 0.087 Uiso 1 1 calc R . . . .
C03Q C 0.2835(5) 0.3672(5) 0.8113(3) 0.0710(18) Uani 1 1 d . . . . .
H03Q H 0.290569 0.427759 0.795446 0.085 Uiso 1 1 calc R . . . .
C03R C 0.8524(6) 0.5863(5) 0.4872(3) 0.0698(18) Uani 1 1 d . . . . .
H03R H 0.823883 0.607156 0.454444 0.084 Uiso 1 1 calc R . . . .
C03S C 0.2653(6) 0.1999(5) 0.8583(4) 0.085(2) Uani 1 1 d . . . . .
H03S H 0.260460 0.140827 0.875491 0.102 Uiso 1 1 calc R . . . .
C03T C 1.0610(5) 0.4786(5) 0.6504(3) 0.0658(17) Uani 1 1 d . . . . .
H03T H 1.116951 0.509997 0.631768 0.079 Uiso 1 1 calc R . . . .
C03U C 0.5494(6) 0.0587(5) 0.6748(3) 0.077(2) Uani 1 1 d . . . . .
H03U H 0.611233 0.066255 0.697175 0.092 Uiso 1 1 calc R . . . .
B03V B 0.3402(6) 0.6646(5) 0.5936(3) 0.0597(18) Uani 1 1 d . . . . .
C03W C 1.0418(5) 0.8396(5) 0.5832(3) 0.0690(18) Uani 1 1 d . . . . .
H03W H 1.021728 0.871390 0.552425 0.083 Uiso 1 1 calc R . . . .
C03X C 0.1889(6) 0.2394(5) 0.8592(4) 0.088(2) Uani 1 1 d . . . . .
H03X H 0.131068 0.207685 0.876289 0.106 Uiso 1 1 calc R . . . .
B03Y B 0.8084(5) 0.9084(5) 0.5184(3) 0.0595(18) Uani 1 1 d . . . . .
B03Z B 0.8772(6) 0.1545(5) 0.8977(3) 0.068(2) Uani 1 1 d . . . . .
C040 C 0.6392(6) 0.9539(5) 0.9749(4) 0.095(3) Uani 1 1 d . . . . .
H04A H 0.585177 0.948150 0.944799 0.142 Uiso 1 1 calc GR . . . .
H04B H 0.704146 0.987054 0.962301 0.142 Uiso 1 1 calc GR . . . .
H04C H 0.629111 0.991274 1.006659 0.142 Uiso 1 1 calc GR . . . .
B041 B 1.3610(6) 0.8400(6) 0.9063(4) 0.073(2) Uani 1 1 d . . . . .
N042 N 1.2063(9) 1.0012(12) 0.7507(6) 0.196(7) Uani 1 1 d . . . . .
C043 C 1.2684(11) 0.9671(9) 0.7538(4) 0.125(4) Uani 1 1 d . . . . .
C044 C 1.3567(9) 0.9299(7) 0.7562(4) 0.133(4) Uani 1 1 d . . . . .
H04D H 1.358688 0.900424 0.719836 0.199 Uiso 1 1 calc GR . . . .
H04E H 1.350826 0.881359 0.783963 0.199 Uiso 1 1 calc GR . . . .
H04F H 1.418654 0.983642 0.766240 0.199 Uiso 1 1 calc GR . . . .
N045 N 0.9947(9) 1.1957(8) 0.6530(8) 0.241(8) Uani 1 1 d . . . . .
C046 C 1.0560(8) 1.0510(7) 0.6492(5) 0.137(4) Uani 1 1 d . . . . .
H04G H 1.095446 1.056563 0.617864 0.206 Uiso 1 1 calc GR . . . .
H04H H 0.998032 0.992311 0.643223 0.206 Uiso 1 1 calc GR . . . .
H04I H 1.098102 1.047369 0.683398 0.206 Uiso 1 1 calc GR . . . .
C047 C 1.0230(9) 1.1308(8) 0.6535(8) 0.181(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00C 1.886(4) . ?
Fe01 N00K 1.997(5) . ?
Fe01 N00N 1.889(5) . ?
Fe01 N00P 1.972(5) . ?
Fe01 N00S 2.025(5) . ?
Fe01 N00X 1.975(5) . ?
Fe02 N00L 2.006(5) . ?
Fe02 N00M 1.977(6) . ?
Fe02 N00U 1.893(5) . ?
Fe02 N00Y 2.013(5) . ?
Fe02 N00Z 1.955(5) . ?
Fe02 N012 1.905(5) . ?
Fe03 N00O 2.112(5) . ?
Fe03 N00Q 2.111(5) . ?
Fe03 N00W 2.151(5) . ?
Fe03 N011 2.154(5) . ?
Fe03 N013 2.283(5) . ?
Fe03 N014 2.328(5) . ?
F004 B03Y 1.405(8) . ?
F005 B03Y 1.405(8) . ?
F006 B03V 1.413(8) . ?
F007 B03V 1.365(8) . ?
F008 B03Y 1.376(8) . ?
F009 B03Z 1.392(8) . ?
F00A B03Y 1.373(8) . ?
F00B B03V 1.346(8) . ?
N00C C01C 1.364(7) . ?
N00C C01E 1.353(7) . ?
F00D B041 1.383(9) . ?
F00E B03Z 1.388(9) . ?
F00F B041 1.380(9) . ?
F00G B03Z 1.385(9) . ?
F00H B03Z 1.370(9) . ?
F00I B03V 1.400(8) . ?
F00J B041 1.357(8) . ?
N00K C019 1.374(7) . ?
N00K C01J 1.376(7) . ?
N00L N00W 1.355(6) . ?
N00L C01F 1.390(7) . ?
N00M C02L 1.357(8) . ?
N00M C02X 1.350(8) . ?
N00N C01B 1.365(7) . ?
N00N C01G 1.361(7) . ?
N00O C023 1.355(7) . ?
N00O C02E 1.346(7) . ?
N00P N00V 1.342(6) . ?
N00P C01A 1.361(7) . ?
N00Q C01Q 1.337(8) . ?
N00Q C032 1.363(7) . ?
N00R C01H 1.371(7) . ?
N00R C01K 1.353(7) . ?
N00S N011 1.344(6) . ?
N00S C01D 1.367(7) . ?
N00T N00Z 1.356(7) . ?
N00T C028 1.358(7) . ?
N00U C021 1.383(8) . ?
N00U C02R 1.341(8) . ?
N00V C01M 1.377(7) . ?
N00W C01W 1.362(7) . ?
N00X C01Y 1.374(7) . ?
N00X C02G 1.337(7) . ?
N00Y C02K 1.357(8) . ?
N00Y C034 1.346(7) . ?
N00Z C01X 1.376(7) . ?
N010 C018 1.342(7) . ?
N010 C026 1.387(8) . ?
N011 C02M 1.386(7) . ?
N012 C01S 1.354(7) . ?
N012 C02F 1.369(7) . ?
N013 C02V 1.335(7) . ?
N013 C03O 1.360(8) . ?
N014 C02Q 1.353(7) . ?
N014 C03G 1.319(8) . ?
N015 C01L 1.143(7) . ?
N016 C01T 1.353(7) . ?
N016 C03U 1.348(8) . ?
F017 B041 1.405(10) . ?
C018 C028 1.473(8) . ?
C018 C02S 1.401(8) . ?
C019 C01V 1.374(8) . ?
C01A C01B 1.456(8) . ?
C01A C01P 1.406(8) . ?
C01B C01N 1.398(7) . ?
C01C C01J 1.461(8) . ?
C01C C01R 1.385(8) . ?
C01D C01E 1.454(8) . ?
C01D C02B 1.376(8) . ?
C01E C01Z 1.388(8) . ?
C01F C024 1.380(8) . ?
C01F C02F 1.457(8) . ?
C01G C01U 1.390(8) . ?
C01G C01Y 1.449(8) . ?
C01H C01T 1.507(8) . ?
C01H C025 1.365(8) . ?
N01I C029 1.342(8) . ?
N01I C03Q 1.348(8) . ?
C01J C01O 1.396(8) . ?
C01K C01M 1.468(8) . ?
C01K C02I 1.392(8) . ?
C01L C03H 1.445(8) . ?
C01M C01P 1.376(8) . ?
C01N C02A 1.416(8) . ?
C01O C02P 1.382(8) . ?
C01Q C01W 1.452(8) . ?
C01Q C02U 1.407(8) . ?
C01R C022 1.394(8) . ?
C01S C02K 1.467(9) . ?
C01S C02T 1.383(9) . ?
C01T C020 1.397(8) . ?
C01U C02A 1.365(8) . ?
C01V C02P 1.387(8) . ?
C01W C024 1.411(8) . ?
C01X C021 1.444(9) . ?
C01X C031 1.404(8) . ?
C01Y C02J 1.424(8) . ?
C01Z C022 1.379(9) . ?
C020 C027 1.391(8) . ?
C021 C03B 1.400(8) . ?
C023 C02V 1.476(8) . ?
C023 C02Z 1.392(8) . ?
C025 C037 1.389(8) . ?
C026 C029 1.478(9) . ?
C026 C03F 1.385(8) . ?
C027 C03I 1.366(9) . ?
C028 C031 1.384(8) . ?
C029 C03S 1.384(9) . ?
C02B C02M 1.376(8) . ?
C02C C02H 1.402(9) . ?
C02C C02T 1.386(9) . ?
C02D C02G 1.388(8) . ?
C02D C02O 1.383(8) . ?
C02E C02M 1.442(8) . ?
C02E C030 1.406(8) . ?
C02F C02H 1.371(8) . ?
C02I C037 1.403(8) . ?
C02J C02O 1.378(8) . ?
C02K C02Y 1.403(8) . ?
C02L C02R 1.459(9) . ?
C02L C03J 1.369(9) . ?
C02N C02V 1.408(8) . ?
C02N C03D 1.402(8) . ?
C02Q C02W 1.391(9) . ?
C02Q C032 1.490(9) . ?
C02R C03T 1.403(8) . ?
C02S C035 1.386(9) . ?
C02U C039 1.383(9) . ?
C02W C03C 1.400(9) . ?
C02X C03R 1.404(9) . ?
C02Y C03L 1.382(10) . ?
C02Z C033 1.380(9) . ?
C030 C033 1.392(9) . ?
C032 C036 1.383(8) . ?
C034 C03A 1.365(8) . ?
C035 C03F 1.381(9) . ?
C036 C039 1.384(9) . ?
N038 C03N 1.132(8) . ?
C03A C03L 1.375(10) . ?
C03B C03K 1.374(9) . ?
C03C C03E 1.361(8) . ?
C03D C03W 1.387(9) . ?
C03E C03G 1.417(9) . ?
C03I C03U 1.385(9) . ?
C03J C03P 1.377(9) . ?
C03K C03T 1.399(9) . ?
C03M C03Q 1.386(9) . ?
C03M C03X 1.368(9) . ?
C03N C040 1.463(9) . ?
C03O C03W 1.382(9) . ?
C03P C03R 1.377(10) . ?
C03S C03X 1.363(10) . ?
N042 C043 1.122(17) . ?
C043 C044 1.492(17) . ?
N045 C047 1.128(13) . ?
C046 C047 1.378(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
N00C Fe01 N00K 80.20(19) . . ?
N00C Fe01 N00N 174.8(2) . . ?
N00C Fe01 N00P 100.93(19) . . ?
N00C Fe01 N00S 79.55(19) . . ?
N00C Fe01 N00X 98.3(2) . . ?
N00K Fe01 N00S 159.73(19) . . ?
N00N Fe01 N00K 94.7(2) . . ?
N00N Fe01 N00P 79.91(19) . . ?
N00N Fe01 N00S 105.5(2) . . ?
N00N Fe01 N00X 80.8(2) . . ?
N00P Fe01 N00K 88.09(19) . . ?
N00P Fe01 N00S 96.48(19) . . ?
N00P Fe01 N00X 160.69(19) . . ?
N00X Fe01 N00K 94.11(19) . . ?
N00X Fe01 N00S 88.07(19) . . ?
N00L Fe02 N00Y 160.9(2) . . ?
N00M Fe02 N00L 86.94(19) . . ?
N00M Fe02 N00Y 95.12(19) . . ?
N00U Fe02 N00L 104.4(2) . . ?
N00U Fe02 N00M 79.8(2) . . ?
N00U Fe02 N00Y 94.7(2) . . ?
N00U Fe02 N00Z 80.7(2) . . ?
N00U Fe02 N012 174.7(2) . . ?
N00Z Fe02 N00L 95.99(19) . . ?
N00Z Fe02 N00M 160.3(2) . . ?
N00Z Fe02 N00Y 88.44(19) . . ?
N012 Fe02 N00L 80.80(19) . . ?
N012 Fe02 N00M 99.7(2) . . ?
N012 Fe02 N00Y 80.1(2) . . ?
N012 Fe02 N00Z 100.0(2) . . ?
N00O Fe03 N00W 124.17(18) . . ?
N00O Fe03 N011 77.98(18) . . ?
N00O Fe03 N013 72.50(18) . . ?
N00O Fe03 N014 84.87(17) . . ?
N00Q Fe03 N00O 150.81(19) . . ?
N00Q Fe03 N00W 77.27(18) . . ?
N00Q Fe03 N011 119.97(19) . . ?
N00Q Fe03 N013 89.09(19) . . ?
N00Q Fe03 N014 72.84(18) . . ?
N00W Fe03 N011 101.82(18) . . ?
N00W Fe03 N013 90.87(18) . . ?
N00W Fe03 N014 149.99(17) . . ?
N011 Fe03 N013 150.07(18) . . ?
N011 Fe03 N014 90.80(18) . . ?
N013 Fe03 N014 91.39(19) . . ?
C01C N00C Fe01 119.8(4) . . ?
C01E N00C Fe01 121.1(4) . . ?
C01E N00C C01C 119.0(5) . . ?
C019 N00K Fe01 128.3(4) . . ?
C019 N00K C01J 116.6(5) . . ?
C01J N00K Fe01 114.9(4) . . ?
N00W N00L Fe02 138.5(4) . . ?
N00W N00L C01F 107.2(4) . . ?
C01F N00L Fe02 112.3(4) . . ?
C02L N00M Fe02 115.3(4) . . ?
C02X N00M Fe02 125.5(4) . . ?
C02X N00M C02L 119.0(6) . . ?
C01B N00N Fe01 119.2(4) . . ?
C01G N00N Fe01 120.1(4) . . ?
C01G N00N C01B 119.7(5) . . ?
C023 N00O Fe03 121.0(4) . . ?
C02E N00O Fe03 116.6(4) . . ?
C02E N00O C023 120.6(5) . . ?
N00V N00P Fe01 138.7(4) . . ?
N00V N00P C01A 105.4(5) . . ?
C01A N00P Fe01 115.4(3) . . ?
C01Q N00Q Fe03 116.2(4) . . ?
C01Q N00Q C032 120.4(5) . . ?
C032 N00Q Fe03 121.5(4) . . ?
C01K N00R C01H 116.9(5) . . ?
N011 N00S Fe01 138.6(4) . . ?
N011 N00S C01D 106.9(4) . . ?
C01D N00S Fe01 112.9(4) . . ?
N00Z N00T C028 111.6(5) . . ?
C021 N00U Fe02 118.0(4) . . ?
C02R N00U Fe02 120.1(4) . . ?
C02R N00U C021 121.1(5) . . ?
N00P N00V C01M 111.3(4) . . ?
N00L N00W Fe03 139.8(4) . . ?
N00L N00W C01W 107.6(5) . . ?
C01W N00W Fe03 112.2(4) . . ?
C01Y N00X Fe01 113.4(4) . . ?
C02G N00X Fe01 128.7(4) . . ?
C02G N00X C01Y 117.5(5) . . ?
C02K N00Y Fe02 113.9(4) . . ?
C034 N00Y Fe02 128.5(4) . . ?
C034 N00Y C02K 117.4(5) . . ?
N00T N00Z Fe02 139.5(4) . . ?
N00T N00Z C01X 104.6(5) . . ?
C01X N00Z Fe02 115.6(4) . . ?
C018 N010 C026 118.4(5) . . ?
N00S N011 Fe03 140.2(4) . . ?
N00S N011 C02M 108.1(4) . . ?
C02M N011 Fe03 110.5(4) . . ?
C01S N012 Fe02 119.7(4) . . ?
C01S N012 C02F 120.4(5) . . ?
C02F N012 Fe02 119.8(4) . . ?
C02V N013 Fe03 114.9(4) . . ?
C02V N013 C03O 118.9(6) . . ?
C03O N013 Fe03 126.2(4) . . ?
C02Q N014 Fe03 114.5(4) . . ?
C03G N014 Fe03 127.5(4) . . ?
C03G N014 C02Q 117.4(5) . . ?
C03U N016 C01T 117.8(5) . . ?
N010 C018 C028 116.6(5) . . ?
N010 C018 C02S 123.9(6) . . ?
C02S C018 C028 119.6(5) . . ?
N00K C019 C01V 122.7(5) . . ?
N00P C01A C01B 113.0(5) . . ?
N00P C01A C01P 111.0(5) . . ?
C01P C01A C01B 135.9(5) . . ?
N00N C01B C01A 111.1(5) . . ?
N00N C01B C01N 122.3(5) . . ?
C01N C01B C01A 126.4(6) . . ?
N00C C01C C01J 112.0(5) . . ?
N00C C01C C01R 121.1(5) . . ?
C01R C01C C01J 127.0(5) . . ?
N00S C01D C01E 114.6(5) . . ?
N00S C01D C02B 111.1(5) . . ?
C02B C01D C01E 134.2(5) . . ?
N00C C01E C01D 110.5(5) . . ?
N00C C01E C01Z 122.4(6) . . ?
C01Z C01E C01D 127.0(5) . . ?
N00L C01F C02F 115.2(5) . . ?
C024 C01F N00L 111.1(5) . . ?
C024 C01F C02F 133.6(5) . . ?
N00N C01G C01U 121.3(5) . . ?
N00N C01G C01Y 109.9(5) . . ?
C01U C01G C01Y 128.4(5) . . ?
N00R C01H C01T 115.3(5) . . ?
C025 C01H N00R 123.0(5) . . ?
C025 C01H C01T 121.6(5) . . ?
C029 N01I C03Q 117.5(6) . . ?
N00K C01J C01C 112.6(5) . . ?
N00K C01J C01O 122.7(5) . . ?
C01O C01J C01C 124.7(5) . . ?
N00R C01K C01M 117.1(5) . . ?
N00R C01K C02I 123.1(5) . . ?
C02I C01K C01M 119.8(5) . . ?
N015 C01L C03H 179.5(8) . . ?
N00V C01M C01K 120.5(5) . . ?
C01P C01M N00V 107.5(5) . . ?
C01P C01M C01K 131.9(6) . . ?
C01B C01N C02A 115.7(6) . . ?
C02P C01O C01J 118.8(5) . . ?
C01M C01P C01A 104.7(5) . . ?
N00Q C01Q C01W 114.1(5) . . ?
N00Q C01Q C02U 121.3(5) . . ?
C02U C01Q C01W 124.5(6) . . ?
C01C C01R C022 119.1(6) . . ?
N012 C01S C02K 111.4(5) . . ?
N012 C01S C02T 121.2(6) . . ?
C02T C01S C02K 127.4(6) . . ?
N016 C01T C01H 116.4(5) . . ?
N016 C01T C020 121.7(5) . . ?
C020 C01T C01H 121.9(5) . . ?
C02A C01U C01G 118.3(5) . . ?
C019 C01V C02P 119.9(5) . . ?
N00W C01W C01Q 118.4(5) . . ?
N00W C01W C024 111.3(5) . . ?
C024 C01W C01Q 130.3(5) . . ?
N00Z C01X C021 112.8(5) . . ?
N00Z C01X C031 111.1(5) . . ?
C031 C01X C021 136.0(6) . . ?
N00X C01Y C01G 115.3(5) . . ?
N00X C01Y C02J 120.6(6) . . ?
C02J C01Y C01G 124.2(5) . . ?
C022 C01Z C01E 118.3(6) . . ?
C027 C020 C01T 119.2(6) . . ?
N00U C021 C01X 111.8(5) . . ?
N00U C021 C03B 120.2(6) . . ?
C03B C021 C01X 127.9(6) . . ?
C01Z C022 C01R 120.1(6) . . ?
N00O C023 C02V 113.3(5) . . ?
N00O C023 C02Z 121.1(6) . . ?
C02Z C023 C02V 125.6(6) . . ?
C01F C024 C01W 102.7(5) . . ?
C01H C025 C037 119.8(5) . . ?
N010 C026 C029 117.0(5) . . ?
C03F C026 N010 119.0(6) . . ?
C03F C026 C029 124.0(6) . . ?
C03I C027 C020 119.0(6) . . ?
N00T C028 C018 119.8(5) . . ?
N00T C028 C031 108.3(6) . . ?
C031 C028 C018 131.9(6) . . ?
N01I C029 C026 116.2(6) . . ?
N01I C029 C03S 120.2(6) . . ?
C03S C029 C026 123.5(6) . . ?
C01U C02A C01N 122.5(6) . . ?
C02M C02B C01D 104.3(5) . . ?
C02T C02C C02H 120.6(6) . . ?
C02O C02D C02G 118.9(6) . . ?
N00O C02E C02M 113.4(5) . . ?
N00O C02E C030 120.6(6) . . ?
C030 C02E C02M 126.0(6) . . ?
N012 C02F C01F 110.6(5) . . ?
N012 C02F C02H 120.8(5) . . ?
C02H C02F C01F 128.7(6) . . ?
N00X C02G C02D 124.3(6) . . ?
C02F C02H C02C 118.6(6) . . ?
C01K C02I C037 118.6(5) . . ?
C02O C02J C01Y 120.0(6) . . ?
N00Y C02K C01S 114.4(5) . . ?
N00Y C02K C02Y 121.8(6) . . ?
C02Y C02K C01S 123.7(6) . . ?
N00M C02L C02R 113.0(6) . . ?
N00M C02L C03J 121.6(6) . . ?
C03J C02L C02R 125.4(6) . . ?
N011 C02M C02E 119.7(5) . . ?
C02B C02M N011 109.5(5) . . ?
C02B C02M C02E 130.9(5) . . ?
C03D C02N C02V 118.4(5) . . ?
C02J C02O C02D 118.7(6) . . ?
C01O C02P C01V 119.2(6) . . ?
N014 C02Q C02W 122.0(6) . . ?
N014 C02Q C032 115.0(5) . . ?
C02W C02Q C032 122.9(6) . . ?
N00U C02R C02L 111.2(5) . . ?
N00U C02R C03T 120.8(6) . . ?
C03T C02R C02L 127.8(6) . . ?
C035 C02S C018 117.7(6) . . ?
C01S C02T C02C 118.4(6) . . ?
C039 C02U C01Q 118.2(6) . . ?
N013 C02V C023 116.1(5) . . ?
N013 C02V C02N 121.9(6) . . ?
C02N C02V C023 121.9(5) . . ?
C02Q C02W C03C 119.6(6) . . ?
N00M C02X C03R 121.5(6) . . ?
C03L C02Y C02K 119.0(7) . . ?
C033 C02Z C023 118.9(6) . . ?
C033 C030 C02E 118.7(6) . . ?
C028 C031 C01X 104.4(5) . . ?
N00Q C032 C02Q 114.5(5) . . ?
N00Q C032 C036 120.5(6) . . ?
C036 C032 C02Q 125.0(6) . . ?
C02Z C033 C030 120.1(6) . . ?
N00Y C034 C03A 123.3(6) . . ?
C03F C035 C02S 118.6(6) . . ?
C032 C036 C039 119.5(6) . . ?
C025 C037 C02I 118.4(6) . . ?
C02U C039 C036 120.0(6) . . ?
C034 C03A C03L 119.9(7) . . ?
C03K C03B C021 118.2(7) . . ?
C03E C03C C02W 118.8(6) . . ?
C03W C03D C02N 119.5(6) . . ?
C03C C03E C03G 117.8(7) . . ?
C035 C03F C026 122.4(6) . . ?
N014 C03G C03E 124.4(6) . . ?
C027 C03I C03U 119.2(6) . . ?
C02L C03J C03P 119.6(7) . . ?
C03B C03K C03T 121.9(6) . . ?
C03A C03L C02Y 118.6(6) . . ?
C03X C03M C03Q 116.8(6) . . ?
N038 C03N C040 178.9(9) . . ?
N013 C03O C03W 122.8(6) . . ?
C03R C03P C03J 119.9(7) . . ?
N01I C03Q C03M 124.6(6) . . ?
C03P C03R C02X 118.2(7) . . ?
C03X C03S C029 121.4(7) . . ?
C03K C03T C02R 117.9(6) . . ?
N016 C03U C03I 123.0(7) . . ?
F007 B03V F006 110.5(5) . . ?
F007 B03V F00I 109.7(6) . . ?
F00B B03V F006 112.2(6) . . ?
F00B B03V F007 111.4(6) . . ?
F00B B03V F00I 108.1(5) . . ?
F00I B03V F006 104.7(6) . . ?
C03O C03W C03D 118.5(6) . . ?
C03S C03X C03M 119.4(7) . . ?
F004 B03Y F005 107.9(5) . . ?
F008 B03Y F004 109.8(6) . . ?
F008 B03Y F005 108.2(6) . . ?
F00A B03Y F004 110.1(6) . . ?
F00A B03Y F005 110.3(6) . . ?
F00A B03Y F008 110.4(5) . . ?
F00E B03Z F009 108.3(5) . . ?
F00G B03Z F009 109.6(6) . . ?
F00G B03Z F00E 111.7(7) . . ?
F00H B03Z F009 110.7(7) . . ?
F00H B03Z F00E 108.7(6) . . ?
F00H B03Z F00G 107.9(6) . . ?
F00D B041 F017 107.5(6) . . ?
F00F B041 F00D 111.0(7) . . ?
F00F B041 F017 107.8(7) . . ?
F00J B041 F00D 111.8(7) . . ?
F00J B041 F00F 111.0(6) . . ?
F00J B041 F017 107.6(7) . . ?
N042 C043 C044 174.9(16) . . ?
N045 C047 C046 175(2) . . ?

_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_TR_2017_Fe3_390nm_05mj_5ns
_database_code_depnum_ccdc_archive 'CCDC 1942207'
loop_
_audit_author_name
_audit_author_address
'jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_05mj_5ns 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_TR_2017_Fe3_390nm_05mj_5ns 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.315 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_5ns 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.90 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 03:56 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe2.90 N28'
_chemical_formula_weight         2177.07
_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 0.0052 0.0023 '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 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0546(4)
_cell_length_b                   14.5151(4)
_cell_length_c                   24.3279(6)
_cell_angle_alpha                91.319(2)
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                107.594(2)
_cell_volume                     4695.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3149
_diffrn_reflns_av_unetI/netI     0.6012
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            236700
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.486
_diffrn_reflns_theta_min         0.937
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.830
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9231
_reflns_number_total             18256
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0105(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         18256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2816
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      0.953
_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)+(0.1272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.66598(4) 0.58196(4) 0.85163(3) 0.0461(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75287(5) 0.42048(4) 0.62472(3) 0.0491(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90295(5) 0.69648(4) 0.73365(3) 0.0428(2) Uani 0.9 1 d . . P . .
F004 F 0.8670(2) 0.95166(18) 0.56832(11) 0.0638(7) Uani 1 1 d . . . . .
F005 F 0.8325(2) 0.97518(19) 0.47684(12) 0.0661(7) Uani 1 1 d . . . . .
F006 F 0.3849(2) 0.7321(2) 0.63899(13) 0.0760(8) Uani 1 1 d . . . . .
F007 F 0.2787(2) 0.6994(2) 0.55801(12) 0.0789(9) Uani 1 1 d . . . . .
F008 F 0.7075(2) 0.8888(2) 0.52388(13) 0.0757(8) Uani 1 1 d . . . . .
F009 F 0.8322(2) 0.1069(2) 0.84701(13) 0.0817(9) Uani 1 1 d . . . . .
F00A F 0.8307(3) 0.8252(2) 0.50384(13) 0.0852(10) Uani 1 1 d . . . . .
F00B F 0.4098(2) 0.6398(3) 0.56704(13) 0.0873(10) Uani 1 1 d . . . . .
N00C N 0.6628(2) 0.4680(2) 0.88856(14) 0.0452(8) Uani 1 1 d . . . . .
F00D F 1.4258(3) 0.8244(3) 0.87047(14) 0.0903(10) Uani 1 1 d . . . . .
F00E F 0.9439(3) 0.1086(2) 0.92072(13) 0.0923(11) Uani 1 1 d . . . . .
F00F F 1.2712(2) 0.7660(2) 0.90030(16) 0.0882(10) Uani 1 1 d . . . . .
F00G F 0.8042(3) 0.1532(2) 0.93208(15) 0.0898(10) Uani 1 1 d . . . . .
F00H F 0.9292(2) 0.2497(2) 0.89106(15) 0.0860(9) Uani 1 1 d . . . . .
F00I F 0.2824(2) 0.5828(2) 0.61737(14) 0.0858(9) Uani 1 1 d . . . . .
F00J F 1.3455(2) 0.9277(2) 0.90031(15) 0.0848(9) Uani 1 1 d . . . . .
N00K N 0.5418(3) 0.5648(2) 0.88957(15) 0.0479(8) Uani 1 1 d . . . . .
N00L N 0.7252(3) 0.5436(2) 0.64626(15) 0.0497(9) Uani 1 1 d . . . . .
N00M N 0.8296(3) 0.4931(2) 0.56807(17) 0.0545(9) Uani 1 1 d . . . . .
N00N N 0.6593(2) 0.6970(2) 0.81889(15) 0.0474(8) Uani 1 1 d . . . . .
N00O N 1.0322(3) 0.6503(2) 0.74647(15) 0.0486(9) Uani 1 1 d . . . . .
N00P N 0.5768(2) 0.5270(2) 0.78263(15) 0.0454(8) Uani 1 1 d . . . . .
N00Q N 0.8363(3) 0.8077(2) 0.72246(16) 0.0530(9) Uani 1 1 d . . . . .
N00R N 0.4364(3) 0.2846(2) 0.67567(15) 0.0499(9) Uani 1 1 d . . . . .
N00S N 0.7909(2) 0.5580(2) 0.82847(15) 0.0460(8) Uani 1 1 d . . . . .
N00T N 0.6425(3) 0.3141(2) 0.72027(15) 0.0497(9) Uani 1 1 d . . . . .
H00T H 0.580775 0.313285 0.708651 0.060 Uiso 1 1 calc R . . . .
N00U N 0.8854(3) 0.4359(3) 0.65835(16) 0.0525(9) Uani 1 1 d . . . . .
N00V N 0.5266(2) 0.4393(2) 0.75748(15) 0.0473(9) Uani 1 1 d . . . . .
H00V H 0.534532 0.384383 0.768413 0.057 Uiso 1 1 calc R . . . .
N00W N 0.7765(3) 0.6312(2) 0.67177(15) 0.0518(9) Uani 1 1 d . . . . .
N00X N 0.7550(3) 0.6778(3) 0.90870(15) 0.0504(9) Uani 1 1 d . . . . .
N00Y N 0.7340(3) 0.2895(3) 0.58864(16) 0.0537(9) Uani 1 1 d . . . . .
N00Z N 0.7231(3) 0.3578(2) 0.69448(16) 0.0519(9) Uani 1 1 d . . . . .
N010 N 0.5131(3) 0.2546(2) 0.80283(16) 0.0522(9) Uani 1 1 d . . . . .
N011 N 0.8703(3) 0.6027(2) 0.80079(15) 0.0486(9) Uani 1 1 d . . . . .
N012 N 0.6200(3) 0.3946(3) 0.58709(15) 0.0511(9) Uani 1 1 d . . . . .
N013 N 1.0012(3) 0.7572(3) 0.66694(17) 0.0570(10) Uani 1 1 d . . . . .
N014 N 0.9937(3) 0.8255(2) 0.79569(17) 0.0550(10) Uani 1 1 d . . . . .
N015 N 1.1147(3) 0.4890(3) 0.96013(18) 0.0651(11) Uani 1 1 d . . . . .
N016 N 0.5076(3) 0.1309(3) 0.67613(17) 0.0609(10) Uani 1 1 d . . . . .
F017 F 1.4076(3) 0.8404(3) 0.96055(15) 0.0995(11) Uani 1 1 d . . . . .
C018 C 0.5913(3) 0.2209(3) 0.80038(19) 0.0480(10) Uani 1 1 d . . . . .
C019 C 0.4816(3) 0.6223(3) 0.88856(19) 0.0504(11) Uani 1 1 d . . . . .
H019 H 0.501925 0.682325 0.871589 0.060 Uiso 1 1 calc R . . . .
C01A C 0.5443(3) 0.5909(3) 0.75215(19) 0.0478(10) Uani 1 1 d . . . . .
C01B C 0.5909(3) 0.6914(3) 0.77294(18) 0.0469(10) Uani 1 1 d . . . . .
C01C C 0.5851(3) 0.4256(3) 0.91758(18) 0.0463(10) Uani 1 1 d . . . . .
C01D C 0.8171(3) 0.4875(3) 0.85642(18) 0.0474(10) Uani 1 1 d . . . . .
C01E C 0.7403(3) 0.4299(3) 0.88830(19) 0.0479(10) Uani 1 1 d . . . . .
C01F C 0.6387(3) 0.5525(3) 0.61704(18) 0.0475(10) Uani 1 1 d . . . . .
C01G C 0.7079(3) 0.7838(3) 0.84527(19) 0.0515(11) Uani 1 1 d . . . . .
C01H C 0.3770(3) 0.2023(3) 0.64676(19) 0.0499(10) Uani 1 1 d . . . . .
N01I N 0.3590(3) 0.3293(3) 0.80951(18) 0.0651(11) Uani 1 1 d . . . . .
C01J C 0.5127(3) 0.4806(3) 0.91585(18) 0.0465(10) Uani 1 1 d . . . . .
C01K C 0.4000(3) 0.3593(3) 0.67975(19) 0.0502(11) Uani 1 1 d . . . . .
C01L C 1.1009(3) 0.5628(4) 0.9626(2) 0.0583(12) Uani 1 1 d . . . . .
C01M C 0.4622(3) 0.4466(3) 0.7130(2) 0.0507(11) Uani 1 1 d . . . . .
C01N C 0.5704(3) 0.7728(3) 0.75301(19) 0.0505(11) Uani 1 1 d . . . . .
H01N H 0.523250 0.768419 0.721238 0.061 Uiso 1 1 calc R . . . .
C01O C 0.4234(3) 0.4522(3) 0.93931(19) 0.0500(10) Uani 1 1 d . . . . .
H01O H 0.404923 0.393125 0.957316 0.060 Uiso 1 1 calc R . . . .
C01P C 0.4711(3) 0.5426(3) 0.70845(19) 0.0506(11) Uani 1 1 d . . . . .
H01P H 0.435548 0.570386 0.681621 0.061 Uiso 1 1 calc R . . . .
C01Q C 0.7619(3) 0.7932(3) 0.67997(19) 0.0509(11) Uani 1 1 d . . . . .
C01R C 0.5818(3) 0.3424(3) 0.94490(19) 0.0515(11) Uani 1 1 d . . . . .
H01R H 0.526386 0.312111 0.964206 0.062 Uiso 1 1 calc R . . . .
C01S C 0.5744(3) 0.3075(3) 0.55956(19) 0.0541(11) Uani 1 1 d . . . . .
C01T C 0.4206(3) 0.1201(3) 0.64327(19) 0.0508(11) Uani 1 1 d . . . . .
C01U C 0.6911(3) 0.8682(3) 0.82733(19) 0.0510(11) Uani 1 1 d . . . . .
H01U H 0.726406 0.928947 0.846150 0.061 Uiso 1 1 calc R . . . .
C01V C 0.3927(3) 0.5975(3) 0.91094(19) 0.0532(11) Uani 1 1 d . . . . .
H01V H 0.352304 0.639604 0.909149 0.064 Uiso 1 1 calc R . . . .
C01W C 0.7229(3) 0.6935(3) 0.65712(19) 0.0486(10) Uani 1 1 d . . . . .
C01X C 0.8029(3) 0.3439(3) 0.7263(2) 0.0507(11) Uani 1 1 d . . . . .
C01Y C 0.7710(3) 0.7726(3) 0.89553(19) 0.0510(11) Uani 1 1 d . . . . .
C01Z C 0.7404(3) 0.3471(3) 0.91559(19) 0.0528(11) Uani 1 1 d . . . . .
H01Z H 0.794670 0.320950 0.914783 0.063 Uiso 1 1 calc R . . . .
C020 C 0.3737(3) 0.0362(3) 0.6089(2) 0.0546(11) Uani 1 1 d . . . . .
H020 H 0.312784 0.030157 0.585943 0.066 Uiso 1 1 calc R . . . .
C021 C 0.8981(3) 0.3887(3) 0.7053(2) 0.0520(11) Uani 1 1 d . . . . .
C022 C 0.6608(3) 0.3037(3) 0.94371(19) 0.0512(11) Uani 1 1 d . . . . .
H022 H 0.659495 0.246760 0.962520 0.061 Uiso 1 1 calc R . . . .
C023 C 1.1144(3) 0.6911(3) 0.72053(19) 0.0515(11) Uani 1 1 d . . . . .
C024 C 0.6356(3) 0.6459(3) 0.62259(19) 0.0529(11) Uani 1 1 d . . . . .
H024 H 0.585361 0.671886 0.606520 0.063 Uiso 1 1 calc R . . . .
C025 C 0.2819(3) 0.1946(3) 0.62160(19) 0.0535(11) Uani 1 1 d . . . . .
H025 H 0.242005 0.136040 0.601915 0.064 Uiso 1 1 calc R . . . .
C026 C 0.4367(3) 0.2068(3) 0.8321(2) 0.0528(11) Uani 1 1 d . . . . .
C027 C 0.4171(3) -0.0380(3) 0.6088(2) 0.0571(12) Uani 1 1 d . . . . .
H027 H 0.386017 -0.095780 0.586208 0.069 Uiso 1 1 calc R . . . .
C028 C 0.6677(3) 0.2718(3) 0.76596(18) 0.0483(10) Uani 1 1 d . . . . .
C029 C 0.3500(3) 0.2446(3) 0.8329(2) 0.0564(12) Uani 1 1 d . . . . .
C02A C 0.6219(3) 0.8619(3) 0.7815(2) 0.0544(11) Uani 1 1 d . . . . .
H02A H 0.609016 0.918994 0.769137 0.065 Uiso 1 1 calc R . . . .
C02B C 0.9132(3) 0.4876(3) 0.84953(18) 0.0487(10) Uani 1 1 d . . . . .
H02B H 0.949061 0.446696 0.865213 0.058 Uiso 1 1 calc R . . . .
C02C C 0.4292(4) 0.3558(3) 0.53314(19) 0.0599(12) Uani 1 1 d . . . . .
H02C H 0.362578 0.341939 0.515187 0.072 Uiso 1 1 calc R . . . .
C02D C 0.8744(3) 0.7351(3) 0.9901(2) 0.0557(12) Uani 1 1 d . . . . .
H02D H 0.908345 0.719939 1.022861 0.067 Uiso 1 1 calc R . . . .
C02E C 1.0384(3) 0.5960(3) 0.79087(19) 0.0509(11) Uani 1 1 d . . . . .
C02F C 0.5747(3) 0.4642(3) 0.5868(2) 0.0530(11) Uani 1 1 d . . . . .
C02G C 0.8067(3) 0.6623(3) 0.9553(2) 0.0530(11) Uani 1 1 d . . . . .
H02G H 0.796233 0.597287 0.965036 0.064 Uiso 1 1 calc R . . . .
C02H C 0.4778(3) 0.4475(3) 0.55999(19) 0.0546(11) Uani 1 1 d . . . . .
H02H H 0.445552 0.496345 0.559882 0.066 Uiso 1 1 calc R . . . .
C02I C 0.3054(3) 0.3576(3) 0.65378(19) 0.0548(11) Uani 1 1 d . . . . .
H02I H 0.283119 0.413090 0.655675 0.066 Uiso 1 1 calc R . . . .
C02J C 0.8397(3) 0.8494(3) 0.92872(19) 0.0525(11) Uani 1 1 d . . . . .
H02J H 0.850287 0.914168 0.918501 0.063 Uiso 1 1 calc R . . . .
C02K C 0.6396(4) 0.2457(3) 0.5616(2) 0.0560(11) Uani 1 1 d . . . . .
C02L C 0.9317(3) 0.5220(3) 0.5810(2) 0.0551(11) Uani 1 1 d . . . . .
C02M C 0.9447(3) 0.5609(3) 0.81457(18) 0.0480(10) Uani 1 1 d . . . . .
C02N C 1.1642(3) 0.7834(3) 0.6369(2) 0.0556(11) Uani 1 1 d . . . . .
H02N H 1.229706 0.776949 0.643276 0.067 Uiso 1 1 calc R . . . .
C02O C 0.8920(3) 0.8305(3) 0.9763(2) 0.0600(12) Uani 1 1 d . . . . .
H02O H 0.939024 0.881817 0.999084 0.072 Uiso 1 1 calc R . . . .
C02P C 0.3617(3) 0.5102(3) 0.93638(19) 0.0542(11) Uani 1 1 d . . . . .
H02P H 0.299468 0.491121 0.951371 0.065 Uiso 1 1 calc R . . . .
C02Q C 0.9603(3) 0.9039(3) 0.7927(2) 0.0557(12) Uani 1 1 d . . . . .
C02R C 0.9642(3) 0.4815(3) 0.6311(2) 0.0559(12) Uani 1 1 d . . . . .
C02S C 0.6019(3) 0.1404(3) 0.8283(2) 0.0577(12) Uani 1 1 d . . . . .
H02S H 0.659236 0.119256 0.826364 0.069 Uiso 1 1 calc R . . . .
C02T C 0.4772(3) 0.2856(3) 0.5325(2) 0.0591(12) Uani 1 1 d . . . . .
H02T H 0.444626 0.223850 0.514118 0.071 Uiso 1 1 calc R . . . .
C02U C 0.7309(3) 0.8696(3) 0.6588(2) 0.0538(11) Uani 1 1 d . . . . .
H02U H 0.679685 0.858544 0.628319 0.065 Uiso 1 1 calc R . . . .
C02V C 1.0940(3) 0.7470(3) 0.6736(2) 0.0547(11) Uani 1 1 d . . . . .
C02W C 0.9972(3) 0.9814(3) 0.8327(2) 0.0600(13) Uani 1 1 d . . . . .
H02W H 0.972704 1.035534 0.830209 0.072 Uiso 1 1 calc R . . . .
C02X C 0.7924(4) 0.5234(3) 0.5207(2) 0.0564(12) Uani 1 1 d . . . . .
H02X H 0.721851 0.501068 0.509947 0.068 Uiso 1 1 calc R . . . .
C02Y C 0.6117(4) 0.1509(3) 0.5389(2) 0.0625(13) Uani 1 1 d . . . . .
H02Y H 0.545074 0.120900 0.521685 0.075 Uiso 1 1 calc R . . . .
C02Z C 1.2062(3) 0.6781(3) 0.7392(2) 0.0572(12) Uani 1 1 d . . . . .
H02Z H 1.263682 0.705797 0.720819 0.069 Uiso 1 1 calc R . . . .
C030 C 1.1296(3) 0.5829(3) 0.8110(2) 0.0548(11) Uani 1 1 d . . . . .
H030 H 1.134300 0.545892 0.842290 0.066 Uiso 1 1 calc R . . . .
C031 C 0.7724(3) 0.2900(3) 0.77101(19) 0.0505(11) Uani 1 1 d . . . . .
H031 H 0.813180 0.269848 0.798915 0.061 Uiso 1 1 calc R . . . .
C032 C 0.8803(3) 0.8981(3) 0.7471(2) 0.0566(12) Uani 1 1 d . . . . .
C033 C 1.2128(3) 0.6245(3) 0.7847(2) 0.0587(12) Uani 1 1 d . . . . .
H033 H 1.275587 0.616245 0.798070 0.070 Uiso 1 1 calc R . . . .
C034 C 0.8010(4) 0.2385(3) 0.5905(2) 0.0573(12) Uani 1 1 d . . . . .
H034 H 0.866871 0.267842 0.608909 0.069 Uiso 1 1 calc R . . . .
C035 C 0.5253(3) 0.0927(3) 0.8589(2) 0.0591(12) Uani 1 1 d . . . . .
H035 H 0.529853 0.038628 0.879058 0.071 Uiso 1 1 calc R . . . .
C036 C 0.8503(4) 0.9765(3) 0.7282(2) 0.0614(13) Uani 1 1 d . . . . .
H036 H 0.880005 1.039164 0.746057 0.074 Uiso 1 1 calc R . . . .
C037 C 0.2450(3) 0.2720(3) 0.6250(2) 0.0592(12) Uani 1 1 d . . . . .
H037 H 0.179436 0.267215 0.608116 0.071 Uiso 1 1 calc R . . . .
N038 N 0.6364(3) 0.7818(3) 1.0044(2) 0.0803(14) Uani 1 1 d . . . . .
C039 C 0.7768(4) 0.9620(3) 0.6832(2) 0.0629(13) Uani 1 1 d . . . . .
H039 H 0.757879 1.015278 0.669170 0.076 Uiso 1 1 calc R . . . .
C03A C 0.7771(4) 0.1460(3) 0.5668(2) 0.0674(14) Uani 1 1 d . . . . .
H03A H 0.826888 0.113754 0.567920 0.081 Uiso 1 1 calc R . . . .
C03B C 0.9928(3) 0.3834(4) 0.7254(2) 0.0611(12) Uani 1 1 d . . . . .
H03B H 1.001458 0.349061 0.757428 0.073 Uiso 1 1 calc R . . . .
C03C C 1.0684(3) 0.9793(3) 0.8755(2) 0.0620(13) Uani 1 1 d . . . . .
H03C H 1.092728 1.031443 0.902804 0.074 Uiso 1 1 calc R . . . .
C03D C 1.1372(3) 0.8296(3) 0.5907(2) 0.0582(12) Uani 1 1 d . . . . .
H03D H 1.184017 0.854497 0.565252 0.070 Uiso 1 1 calc R . . . .
C03E C 1.1046(4) 0.9005(3) 0.8784(2) 0.0649(13) Uani 1 1 d . . . . .
H03E H 1.154760 0.897048 0.907031 0.078 Uiso 1 1 calc R . . . .
C03F C 0.4422(4) 0.1252(3) 0.8595(2) 0.0598(12) Uani 1 1 d . . . . .
H03F H 0.388232 0.091190 0.878906 0.072 Uiso 1 1 calc R . . . .
C03G C 1.0634(3) 0.8258(3) 0.8369(2) 0.0617(13) Uani 1 1 d . . . . .
H03G H 1.087460 0.771342 0.838538 0.074 Uiso 1 1 calc R . . . .
C03H C 1.0831(4) 0.6554(4) 0.9646(2) 0.0688(14) Uani 1 1 d . . . . .
H03H H 1.023482 0.652594 0.938887 0.103 Uiso 1 1 calc GR . . . .
H03N H 1.141576 0.705153 0.953837 0.103 Uiso 1 1 calc GR . . . .
H03V H 1.072259 0.671398 1.002251 0.103 Uiso 1 1 calc GR . . . .
C03I C 0.5064(4) -0.0262(3) 0.6422(2) 0.0619(13) Uani 1 1 d . . . . .
H03I H 0.537760 -0.075803 0.643259 0.074 Uiso 1 1 calc R . . . .
C03J C 0.9950(4) 0.5843(3) 0.5489(2) 0.0686(14) Uani 1 1 d . . . . .
H03J H 1.065599 0.604100 0.559283 0.082 Uiso 1 1 calc R . . . .
C03K C 1.0738(4) 0.4287(4) 0.6981(2) 0.0648(13) Uani 1 1 d . . . . .
H03K H 1.138838 0.426081 0.711573 0.078 Uiso 1 1 calc R . . . .
C03L C 0.6817(4) 0.1003(4) 0.5416(2) 0.0682(14) Uani 1 1 d . . . . .
H03L H 0.663763 0.035696 0.526328 0.082 Uiso 1 1 calc R . . . .
C03M C 0.1986(4) 0.3260(3) 0.8350(2) 0.0624(13) Uani 1 1 d . . . . .
H03M H 0.147055 0.355681 0.835412 0.075 Uiso 1 1 calc R . . . .
C03N C 0.6377(4) 0.8564(4) 0.9918(2) 0.0690(14) Uani 1 1 d . . . . .
C03O C 0.9765(4) 0.8013(3) 0.6214(2) 0.0662(14) Uani 1 1 d . . . . .
H03O H 0.910615 0.806991 0.615558 0.079 Uiso 1 1 calc R . . . .
C03P C 0.9556(4) 0.6180(4) 0.5017(2) 0.0719(15) Uani 1 1 d . . . . .
H03P H 0.998082 0.662089 0.479769 0.086 Uiso 1 1 calc R . . . .
C03Q C 0.2828(4) 0.3679(4) 0.8112(2) 0.0707(14) Uani 1 1 d . . . . .
H03Q H 0.288727 0.427727 0.794655 0.085 Uiso 1 1 calc R . . . .
C03R C 0.8521(4) 0.5851(3) 0.4873(2) 0.0640(13) Uani 1 1 d . . . . .
H03R H 0.822661 0.605194 0.454546 0.077 Uiso 1 1 calc R . . . .
C03S C 0.2655(4) 0.1997(4) 0.8574(3) 0.0799(17) Uani 1 1 d . . . . .
H03S H 0.259794 0.139864 0.873783 0.096 Uiso 1 1 calc R . . . .
C03T C 1.0609(3) 0.4790(4) 0.6501(2) 0.0621(13) Uani 1 1 d . . . . .
H03T H 1.116655 0.510470 0.631253 0.074 Uiso 1 1 calc R . . . .
C03U C 0.5489(4) 0.0591(3) 0.6741(2) 0.0677(14) Uani 1 1 d . . . . .
H03U H 0.611514 0.067488 0.695931 0.081 Uiso 1 1 calc R . . . .
B03V B 0.3394(4) 0.6647(4) 0.5940(2) 0.0549(13) Uani 1 1 d . . . . .
C03W C 1.0423(4) 0.8388(4) 0.5825(2) 0.0627(13) Uani 1 1 d . . . . .
H03W H 1.022046 0.869663 0.551388 0.075 Uiso 1 1 calc R . . . .
C03X C 0.1903(4) 0.2397(4) 0.8583(3) 0.0807(17) Uani 1 1 d . . . . .
H03X H 0.132034 0.207901 0.875125 0.097 Uiso 1 1 calc R . . . .
B03Y B 0.8096(4) 0.9084(4) 0.5180(3) 0.0585(14) Uani 1 1 d . . . . .
B03Z B 0.8784(5) 0.1549(4) 0.8971(3) 0.0631(15) Uani 1 1 d . . . . .
C040 C 0.6393(4) 0.9533(4) 0.9745(3) 0.0852(17) Uani 1 1 d . . . . .
H04A H 0.592286 0.947003 0.940832 0.128 Uiso 1 1 calc GR . . . .
H04B H 0.707357 0.989453 0.967107 0.128 Uiso 1 1 calc GR . . . .
H04C H 0.619410 0.987929 1.004085 0.128 Uiso 1 1 calc GR . . . .
B041 B 1.3607(5) 0.8400(5) 0.9065(3) 0.0695(16) Uani 1 1 d . . . . .
N042 N 1.2052(6) 1.0024(9) 0.7502(4) 0.185(5) Uani 1 1 d . . . . .
C043 C 1.2675(8) 0.9685(7) 0.7539(3) 0.116(3) Uani 1 1 d . . . . .
C044 C 1.3549(7) 0.9294(6) 0.7568(3) 0.131(3) Uani 1 1 d . . . . .
H04D H 1.352711 0.893469 0.721838 0.197 Uiso 1 1 calc GR . . . .
H04E H 1.351592 0.886114 0.787313 0.197 Uiso 1 1 calc GR . . . .
H04F H 1.417739 0.983182 0.763084 0.197 Uiso 1 1 calc GR . . . .
N045 N 0.9919(5) 1.1965(6) 0.6522(5) 0.213(5) Uani 1 1 d . . . . .
C046 C 1.0566(6) 1.0497(5) 0.6498(4) 0.123(3) Uani 1 1 d . . . . .
H04G H 1.088890 1.050085 0.615991 0.184 Uiso 1 1 calc GR . . . .
H04H H 1.000249 0.990030 0.649288 0.184 Uiso 1 1 calc GR . . . .
H04I H 1.105545 1.053038 0.682203 0.184 Uiso 1 1 calc GR . . . .
C047 C 1.0206(6) 1.1304(6) 0.6524(5) 0.150(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00C 1.891(3) . ?
Fe01 N00K 2.013(4) . ?
Fe01 N00N 1.890(4) . ?
Fe01 N00P 1.977(4) . ?
Fe01 N00S 2.023(3) . ?
Fe01 N00X 1.979(4) . ?
Fe02 N00L 2.010(3) . ?
Fe02 N00M 1.968(4) . ?
Fe02 N00U 1.898(4) . ?
Fe02 N00Y 2.005(4) . ?
Fe02 N00Z 1.969(4) . ?
Fe02 N012 1.913(4) . ?
Fe03 N00O 2.114(3) . ?
Fe03 N00Q 2.107(3) . ?
Fe03 N00W 2.159(4) . ?
Fe03 N011 2.149(4) . ?
Fe03 N013 2.264(4) . ?
Fe03 N014 2.329(4) . ?
F004 B03Y 1.411(6) . ?
F005 B03Y 1.404(6) . ?
F006 B03V 1.409(6) . ?
F007 B03V 1.367(6) . ?
F008 B03Y 1.399(6) . ?
F009 B03Z 1.382(6) . ?
F00A B03Y 1.373(6) . ?
F00B B03V 1.373(6) . ?
N00C C01C 1.360(5) . ?
N00C C01E 1.363(5) . ?
F00D B041 1.395(7) . ?
F00E B03Z 1.382(6) . ?
F00F B041 1.375(7) . ?
F00G B03Z 1.411(7) . ?
F00H B03Z 1.364(7) . ?
F00I B03V 1.390(6) . ?
F00J B041 1.363(7) . ?
N00K C019 1.356(5) . ?
N00K C01J 1.364(5) . ?
N00L N00W 1.354(5) . ?
N00L C01F 1.383(5) . ?
N00M C02L 1.366(6) . ?
N00M C02X 1.353(6) . ?
N00N C01B 1.378(5) . ?
N00N C01G 1.347(5) . ?
N00O C023 1.358(6) . ?
N00O C02E 1.363(6) . ?
N00P N00V 1.349(5) . ?
N00P C01A 1.355(5) . ?
N00Q C01Q 1.353(6) . ?
N00Q C032 1.362(6) . ?
N00R C01H 1.360(5) . ?
N00R C01K 1.338(5) . ?
N00S N011 1.364(5) . ?
N00S C01D 1.361(5) . ?
N00T N00Z 1.347(5) . ?
N00T C028 1.347(5) . ?
N00U C021 1.369(6) . ?
N00U C02R 1.356(6) . ?
N00V C01M 1.362(5) . ?
N00W C01W 1.371(5) . ?
N00X C01Y 1.376(5) . ?
N00X C02G 1.340(5) . ?
N00Y C02K 1.371(6) . ?
N00Y C034 1.361(6) . ?
N00Z C01X 1.361(5) . ?
N010 C018 1.337(5) . ?
N010 C026 1.371(6) . ?
N011 C02M 1.375(5) . ?
N012 C01S 1.355(5) . ?
N012 C02F 1.347(6) . ?
N013 C02V 1.350(6) . ?
N013 C03O 1.358(6) . ?
N014 C02Q 1.357(5) . ?
N014 C03G 1.323(6) . ?
N015 C01L 1.145(6) . ?
N016 C01T 1.351(5) . ?
N016 C03U 1.341(6) . ?
F017 B041 1.404(8) . ?
C018 C028 1.464(6) . ?
C018 C02S 1.403(6) . ?
C019 C01V 1.367(6) . ?
C01A C01B 1.459(6) . ?
C01A C01P 1.406(6) . ?
C01B C01N 1.384(6) . ?
C01C C01J 1.468(6) . ?
C01C C01R 1.383(6) . ?
C01D C01E 1.460(6) . ?
C01D C02B 1.378(6) . ?
C01E C01Z 1.388(6) . ?
C01F C024 1.374(6) . ?
C01F C02F 1.453(6) . ?
C01G C01U 1.386(6) . ?
C01G C01Y 1.473(6) . ?
C01H C01T 1.502(6) . ?
C01H C025 1.379(6) . ?
N01I C029 1.344(6) . ?
N01I C03Q 1.353(6) . ?
C01J C01O 1.386(6) . ?
C01K C01M 1.468(6) . ?
C01K C02I 1.402(6) . ?
C01L C03H 1.440(7) . ?
C01M C01P 1.369(6) . ?
C01N C02A 1.401(6) . ?
C01O C02P 1.377(6) . ?
C01Q C01W 1.456(6) . ?
C01Q C02U 1.399(6) . ?
C01R C022 1.389(6) . ?
C01S C02K 1.461(6) . ?
C01S C02T 1.391(6) . ?
C01T C020 1.402(6) . ?
C01U C02A 1.379(6) . ?
C01V C02P 1.392(6) . ?
C01W C024 1.389(6) . ?
C01X C021 1.452(6) . ?
C01X C031 1.384(6) . ?
C01Y C02J 1.403(6) . ?
C01Z C022 1.370(6) . ?
C020 C027 1.390(6) . ?
C021 C03B 1.394(6) . ?
C023 C02V 1.470(7) . ?
C023 C02Z 1.390(6) . ?
C025 C037 1.376(6) . ?
C026 C029 1.482(6) . ?
C026 C03F 1.391(6) . ?
C027 C03I 1.382(6) . ?
C028 C031 1.405(6) . ?
C029 C03S 1.375(7) . ?
C02B C02M 1.375(6) . ?
C02C C02H 1.407(6) . ?
C02C C02T 1.383(7) . ?
C02D C02G 1.384(6) . ?
C02D C02O 1.387(6) . ?
C02E C02M 1.448(6) . ?
C02E C030 1.390(6) . ?
C02F C02H 1.393(6) . ?
C02I C037 1.396(6) . ?
C02J C02O 1.381(6) . ?
C02K C02Y 1.395(6) . ?
C02L C02R 1.455(7) . ?
C02L C03J 1.383(7) . ?
C02N C02V 1.394(6) . ?
C02N C03D 1.398(6) . ?
C02Q C02W 1.404(7) . ?
C02Q C032 1.474(6) . ?
C02R C03T 1.399(6) . ?
C02S C035 1.393(7) . ?
C02U C039 1.388(6) . ?
C02W C03C 1.370(7) . ?
C02X C03R 1.375(7) . ?
C02Y C03L 1.391(7) . ?
C02Z C033 1.378(7) . ?
C030 C033 1.377(7) . ?
C032 C036 1.400(6) . ?
C034 C03A 1.378(6) . ?
C035 C03F 1.387(6) . ?
C036 C039 1.387(7) . ?
N038 C03N 1.127(6) . ?
C03A C03L 1.372(7) . ?
C03B C03K 1.379(7) . ?
C03C C03E 1.387(6) . ?
C03D C03W 1.374(6) . ?
C03E C03G 1.404(7) . ?
C03I C03U 1.378(7) . ?
C03J C03P 1.384(7) . ?
C03K C03T 1.415(7) . ?
C03M C03Q 1.354(7) . ?
C03M C03X 1.365(7) . ?
C03N C040 1.472(7) . ?
C03O C03W 1.397(7) . ?
C03P C03R 1.390(7) . ?
C03S C03X 1.352(7) . ?
N042 C043 1.123(12) . ?
C043 C044 1.497(12) . ?
N045 C047 1.147(10) . ?
C046 C047 1.412(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe01 N00K 80.08(14) . . ?
N00C Fe01 N00P 100.85(14) . . ?
N00C Fe01 N00S 79.83(14) . . ?
N00C Fe01 N00X 98.54(15) . . ?
N00K Fe01 N00S 159.89(14) . . ?
N00N Fe01 N00C 174.38(15) . . ?
N00N Fe01 N00K 94.40(14) . . ?
N00N Fe01 N00P 79.85(14) . . ?
N00N Fe01 N00S 105.67(15) . . ?
N00N Fe01 N00X 80.75(15) . . ?
N00P Fe01 N00K 88.02(14) . . ?
N00P Fe01 N00S 96.72(14) . . ?
N00P Fe01 N00X 160.58(14) . . ?
N00X Fe01 N00K 94.42(14) . . ?
N00X Fe01 N00S 87.59(14) . . ?
N00M Fe02 N00L 86.95(15) . . ?
N00M Fe02 N00Y 95.13(15) . . ?
N00M Fe02 N00Z 160.30(15) . . ?
N00U Fe02 N00L 104.91(15) . . ?
N00U Fe02 N00M 80.44(16) . . ?
N00U Fe02 N00Y 94.70(15) . . ?
N00U Fe02 N00Z 79.97(16) . . ?
N00U Fe02 N012 174.70(15) . . ?
N00Y Fe02 N00L 160.35(15) . . ?
N00Z Fe02 N00L 96.11(15) . . ?
N00Z Fe02 N00Y 88.50(15) . . ?
N012 Fe02 N00L 80.30(15) . . ?
N012 Fe02 N00M 99.03(16) . . ?
N012 Fe02 N00Y 80.08(15) . . ?
N012 Fe02 N00Z 100.66(15) . . ?
N00O Fe03 N00W 124.20(14) . . ?
N00O Fe03 N011 77.62(13) . . ?
N00O Fe03 N013 72.42(13) . . ?
N00O Fe03 N014 84.93(13) . . ?
N00Q Fe03 N00O 150.49(14) . . ?
N00Q Fe03 N00W 77.42(14) . . ?
N00Q Fe03 N011 120.42(14) . . ?
N00Q Fe03 N013 88.93(14) . . ?
N00Q Fe03 N014 72.56(14) . . ?
N00W Fe03 N013 90.80(14) . . ?
N00W Fe03 N014 149.85(13) . . ?
N011 Fe03 N00W 102.31(14) . . ?
N011 Fe03 N013 149.67(13) . . ?
N011 Fe03 N014 90.66(14) . . ?
N013 Fe03 N014 91.33(14) . . ?
C01C N00C Fe01 120.2(3) . . ?
C01C N00C C01E 119.3(4) . . ?
C01E N00C Fe01 120.4(3) . . ?
C019 N00K Fe01 128.1(3) . . ?
C019 N00K C01J 117.5(4) . . ?
C01J N00K Fe01 114.1(3) . . ?
N00W N00L Fe02 138.0(3) . . ?
N00W N00L C01F 107.4(3) . . ?
C01F N00L Fe02 112.6(3) . . ?
C02L N00M Fe02 115.2(3) . . ?
C02X N00M Fe02 127.2(3) . . ?
C02X N00M C02L 117.3(4) . . ?
C01B N00N Fe01 119.3(3) . . ?
C01G N00N Fe01 120.3(3) . . ?
C01G N00N C01B 119.5(4) . . ?
C023 N00O Fe03 121.2(3) . . ?
C023 N00O C02E 120.5(4) . . ?
C02E N00O Fe03 116.5(3) . . ?
N00V N00P Fe01 138.7(3) . . ?
N00V N00P C01A 105.2(3) . . ?
C01A N00P Fe01 115.6(3) . . ?
C01Q N00Q Fe03 116.5(3) . . ?
C01Q N00Q C032 119.9(4) . . ?
C032 N00Q Fe03 121.7(3) . . ?
C01K N00R C01H 118.1(4) . . ?
N011 N00S Fe01 139.0(3) . . ?
C01D N00S Fe01 113.3(3) . . ?
C01D N00S N011 106.2(3) . . ?
C028 N00T N00Z 112.0(4) . . ?
C021 N00U Fe02 118.7(3) . . ?
C02R N00U Fe02 119.0(3) . . ?
C02R N00U C021 121.6(4) . . ?
N00P N00V C01M 111.3(3) . . ?
N00L N00W Fe03 139.9(3) . . ?
N00L N00W C01W 107.3(3) . . ?
C01W N00W Fe03 112.3(3) . . ?
C01Y N00X Fe01 114.1(3) . . ?
C02G N00X Fe01 128.7(3) . . ?
C02G N00X C01Y 117.0(4) . . ?
C02K N00Y Fe02 114.5(3) . . ?
C034 N00Y Fe02 127.9(3) . . ?
C034 N00Y C02K 117.5(4) . . ?
N00T N00Z Fe02 138.8(3) . . ?
N00T N00Z C01X 105.1(4) . . ?
C01X N00Z Fe02 115.8(3) . . ?
C018 N010 C026 119.2(4) . . ?
N00S N011 Fe03 139.2(3) . . ?
N00S N011 C02M 107.7(3) . . ?
C02M N011 Fe03 111.9(3) . . ?
C01S N012 Fe02 119.3(3) . . ?
C02F N012 Fe02 119.6(3) . . ?
C02F N012 C01S 121.1(4) . . ?
C02V N013 Fe03 115.6(3) . . ?
C02V N013 C03O 117.2(4) . . ?
C03O N013 Fe03 127.2(3) . . ?
C02Q N014 Fe03 114.3(3) . . ?
C03G N014 Fe03 127.5(3) . . ?
C03G N014 C02Q 117.6(4) . . ?
C03U N016 C01T 117.6(4) . . ?
N010 C018 C028 116.7(4) . . ?
N010 C018 C02S 123.4(4) . . ?
C02S C018 C028 119.9(4) . . ?
N00K C019 C01V 122.7(4) . . ?
N00P C01A C01B 113.5(4) . . ?
N00P C01A C01P 110.8(4) . . ?
C01P C01A C01B 135.7(4) . . ?
N00N C01B C01A 110.5(4) . . ?
N00N C01B C01N 121.7(4) . . ?
C01N C01B C01A 127.7(4) . . ?
N00C C01C C01J 111.2(4) . . ?
N00C C01C C01R 120.9(4) . . ?
C01R C01C C01J 127.9(4) . . ?
N00S C01D C01E 114.5(4) . . ?
N00S C01D C02B 112.0(4) . . ?
C02B C01D C01E 133.4(4) . . ?
N00C C01E C01D 110.8(4) . . ?
N00C C01E C01Z 121.6(4) . . ?
C01Z C01E C01D 127.6(4) . . ?
N00L C01F C02F 114.5(4) . . ?
C024 C01F N00L 110.5(4) . . ?
C024 C01F C02F 134.9(4) . . ?
N00N C01G C01U 121.7(4) . . ?
N00N C01G C01Y 110.5(4) . . ?
C01U C01G C01Y 127.6(4) . . ?
N00R C01H C01T 116.4(4) . . ?
N00R C01H C025 122.0(4) . . ?
C025 C01H C01T 121.6(4) . . ?
C029 N01I C03Q 117.8(4) . . ?
N00K C01J C01C 113.8(4) . . ?
N00K C01J C01O 121.9(4) . . ?
C01O C01J C01C 124.3(4) . . ?
N00R C01K C01M 118.2(4) . . ?
N00R C01K C02I 122.9(4) . . ?
C02I C01K C01M 118.9(4) . . ?
N015 C01L C03H 178.8(6) . . ?
N00V C01M C01K 120.1(4) . . ?
N00V C01M C01P 107.8(4) . . ?
C01P C01M C01K 132.0(4) . . ?
C01B C01N C02A 117.4(4) . . ?
C02P C01O C01J 119.6(4) . . ?
C01M C01P C01A 104.9(4) . . ?
N00Q C01Q C01W 113.9(4) . . ?
N00Q C01Q C02U 121.7(4) . . ?
C02U C01Q C01W 124.3(4) . . ?
C01C C01R C022 119.1(4) . . ?
N012 C01S C02K 112.2(4) . . ?
N012 C01S C02T 120.9(4) . . ?
C02T C01S C02K 126.9(4) . . ?
N016 C01T C01H 115.9(4) . . ?
N016 C01T C020 121.6(4) . . ?
C020 C01T C01H 122.5(4) . . ?
C02A C01U C01G 118.6(4) . . ?
C019 C01V C02P 119.6(4) . . ?
N00W C01W C01Q 118.2(4) . . ?
N00W C01W C024 110.7(4) . . ?
C024 C01W C01Q 131.0(4) . . ?
N00Z C01X C021 113.0(4) . . ?
N00Z C01X C031 111.2(4) . . ?
C031 C01X C021 135.8(4) . . ?
N00X C01Y C01G 113.7(4) . . ?
N00X C01Y C02J 121.5(4) . . ?
C02J C01Y C01G 124.8(4) . . ?
C022 C01Z C01E 118.6(4) . . ?
C027 C020 C01T 119.3(4) . . ?
N00U C021 C01X 111.5(4) . . ?
N00U C021 C03B 120.4(4) . . ?
C03B C021 C01X 128.0(5) . . ?
C01Z C022 C01R 120.4(4) . . ?
N00O C023 C02V 113.3(4) . . ?
N00O C023 C02Z 120.3(4) . . ?
C02Z C023 C02V 126.5(4) . . ?
C01F C024 C01W 104.0(4) . . ?
C037 C025 C01H 119.9(4) . . ?
N010 C026 C029 117.9(4) . . ?
N010 C026 C03F 119.8(4) . . ?
C03F C026 C029 122.3(4) . . ?
C03I C027 C020 118.8(4) . . ?
N00T C028 C018 120.9(4) . . ?
N00T C028 C031 107.0(4) . . ?
C031 C028 C018 132.1(4) . . ?
N01I C029 C026 116.0(4) . . ?
N01I C029 C03S 120.2(4) . . ?
C03S C029 C026 123.8(4) . . ?
C01U C02A C01N 121.2(4) . . ?
C02M C02B C01D 103.5(4) . . ?
C02T C02C C02H 120.8(4) . . ?
C02G C02D C02O 119.0(4) . . ?
N00O C02E C02M 113.2(4) . . ?
N00O C02E C030 120.5(4) . . ?
C030 C02E C02M 126.2(4) . . ?
N012 C02F C01F 111.6(4) . . ?
N012 C02F C02H 121.0(4) . . ?
C02H C02F C01F 127.4(4) . . ?
N00X C02G C02D 124.1(4) . . ?
C02F C02H C02C 117.8(4) . . ?
C037 C02I C01K 118.0(4) . . ?
C02O C02J C01Y 119.8(4) . . ?
N00Y C02K C01S 113.6(4) . . ?
N00Y C02K C02Y 121.4(4) . . ?
C02Y C02K C01S 125.0(4) . . ?
N00M C02L C02R 113.0(4) . . ?
N00M C02L C03J 121.8(5) . . ?
C03J C02L C02R 125.2(5) . . ?
N011 C02M C02E 118.9(4) . . ?
C02B C02M N011 110.5(4) . . ?
C02B C02M C02E 130.6(4) . . ?
C02V C02N C03D 119.3(4) . . ?
C02J C02O C02D 118.5(4) . . ?
C01O C02P C01V 118.5(4) . . ?
N014 C02Q C02W 120.8(4) . . ?
N014 C02Q C032 115.2(4) . . ?
C02W C02Q C032 123.9(4) . . ?
N00U C02R C02L 111.6(4) . . ?
N00U C02R C03T 120.0(5) . . ?
C03T C02R C02L 128.2(5) . . ?
C035 C02S C018 117.5(4) . . ?
C02C C02T C01S 118.4(4) . . ?
C039 C02U C01Q 118.4(4) . . ?
N013 C02V C023 115.4(4) . . ?
N013 C02V C02N 122.3(4) . . ?
C02N C02V C023 122.3(4) . . ?
C03C C02W C02Q 120.4(4) . . ?
N00M C02X C03R 123.0(5) . . ?
C03L C02Y C02K 119.8(5) . . ?
C033 C02Z C023 119.1(5) . . ?
C033 C030 C02E 118.8(5) . . ?
C01X C031 C028 104.7(4) . . ?
N00Q C032 C02Q 114.4(4) . . ?
N00Q C032 C036 120.5(5) . . ?
C036 C032 C02Q 125.1(4) . . ?
C030 C033 C02Z 120.8(4) . . ?
N00Y C034 C03A 122.6(5) . . ?
C03F C035 C02S 119.1(4) . . ?
C039 C036 C032 119.4(5) . . ?
C025 C037 C02I 119.0(4) . . ?
C036 C039 C02U 120.0(4) . . ?
C03L C03A C034 120.1(5) . . ?
C03K C03B C021 118.9(5) . . ?
C02W C03C C03E 119.3(4) . . ?
C03W C03D C02N 119.4(5) . . ?
C03C C03E C03G 116.7(5) . . ?
C035 C03F C026 120.9(5) . . ?
N014 C03G C03E 125.1(4) . . ?
C03U C03I C027 118.5(4) . . ?
C02L C03J C03P 120.2(5) . . ?
C03B C03K C03T 120.7(4) . . ?
C03A C03L C02Y 118.5(5) . . ?
C03Q C03M C03X 117.9(5) . . ?
N038 C03N C040 179.1(6) . . ?
N013 C03O C03W 123.8(4) . . ?
C03J C03P C03R 117.9(5) . . ?
N01I C03Q C03M 123.7(5) . . ?
C02X C03R C03P 119.7(5) . . ?
C03X C03S C029 120.9(5) . . ?
C02R C03T C03K 118.4(5) . . ?
N016 C03U C03I 124.1(4) . . ?
F007 B03V F006 111.0(4) . . ?
F007 B03V F00B 110.7(5) . . ?
F007 B03V F00I 110.1(4) . . ?
F00B B03V F006 111.5(4) . . ?
F00B B03V F00I 108.2(4) . . ?
F00I B03V F006 105.2(4) . . ?
C03D C03W C03O 118.0(5) . . ?
C03S C03X C03M 119.5(5) . . ?
F005 B03Y F004 108.3(4) . . ?
F008 B03Y F004 108.9(4) . . ?
F008 B03Y F005 107.8(4) . . ?
F00A B03Y F004 110.4(4) . . ?
F00A B03Y F005 110.5(5) . . ?
F00A B03Y F008 110.9(4) . . ?
F009 B03Z F00E 108.9(4) . . ?
F009 B03Z F00G 108.9(5) . . ?
F00E B03Z F00G 110.0(5) . . ?
F00H B03Z F009 111.9(5) . . ?
F00H B03Z F00E 109.8(5) . . ?
F00H B03Z F00G 107.4(4) . . ?
F00D B041 F017 106.9(5) . . ?
F00F B041 F00D 111.1(5) . . ?
F00F B041 F017 108.0(5) . . ?
F00J B041 F00D 111.5(5) . . ?
F00J B041 F00F 111.4(5) . . ?
F00J B041 F017 107.7(5) . . ?
N042 C043 C044 175.8(12) . . ?
N045 C047 C046 177.1(14) . . ?

_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_TR_2017_Fe3_390nm_05mj_off0
_database_code_depnum_ccdc_archive 'CCDC 1942209'
loop_
_audit_author_name
_audit_author_address
'jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_05mj_off0 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_TR_2017_Fe3_390nm_05mj_off0 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.308 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_off0 
;
PROBLEM: FCF-based   Twin Law ( 0 1-1)[ 1 4-1] Est.d BASF       0.93 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 03:56 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe2.90 N28'
_chemical_formula_weight         2177.07
_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 0.0052 0.0023 '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 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0546(4)
_cell_length_b                   14.5151(4)
_cell_length_c                   24.3279(6)
_cell_angle_alpha                91.319(2)
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                107.594(2)
_cell_volume                     4695.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3075
_diffrn_reflns_av_unetI/netI     0.5316
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            237337
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.486
_diffrn_reflns_theta_min         0.937
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.830
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9402
_reflns_number_total             18265
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0086(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         18265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2674
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      0.962
_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)+(0.1276P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.66594(4) 0.58196(4) 0.85166(3) 0.04562(19) Uani 1 1 d . . . . .
Fe02 Fe 0.75283(5) 0.42042(4) 0.62475(3) 0.0484(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90301(4) 0.69651(4) 0.73366(3) 0.0419(2) Uani 0.9 1 d . . P . .
F004 F 0.8670(2) 0.95165(19) 0.56823(11) 0.0631(7) Uani 1 1 d . . . . .
F005 F 0.8326(2) 0.97524(19) 0.47685(11) 0.0643(7) Uani 1 1 d . . . . .
F006 F 0.3847(2) 0.7319(2) 0.63902(13) 0.0746(8) Uani 1 1 d . . . . .
F007 F 0.2784(2) 0.6993(2) 0.55792(12) 0.0776(9) Uani 1 1 d . . . . .
F008 F 0.7075(2) 0.8886(2) 0.52392(13) 0.0747(8) Uani 1 1 d . . . . .
F009 F 0.8320(2) 0.1068(2) 0.84702(13) 0.0821(9) Uani 1 1 d . . . . .
F00A F 0.8303(3) 0.8252(2) 0.50375(14) 0.0855(10) Uani 1 1 d . . . . .
F00B F 0.4094(2) 0.6395(3) 0.56697(13) 0.0844(9) Uani 1 1 d . . . . .
N00C N 0.6630(2) 0.4681(2) 0.88867(14) 0.0449(8) Uani 1 1 d . . . . .
F00D F 1.4258(3) 0.8248(3) 0.87060(14) 0.0911(10) Uani 1 1 d . . . . .
F00E F 0.9438(3) 0.1085(2) 0.92090(13) 0.0920(11) Uani 1 1 d . . . . .
F00F F 1.2710(2) 0.7660(2) 0.90037(16) 0.0866(10) Uani 1 1 d . . . . .
F00G F 0.8039(3) 0.1527(2) 0.93205(15) 0.0891(10) Uani 1 1 d . . . . .
F00H F 0.9289(2) 0.2498(2) 0.89088(15) 0.0857(10) Uani 1 1 d . . . . .
F00I F 0.2828(2) 0.5827(2) 0.61728(14) 0.0827(9) Uani 1 1 d . . . . .
F00J F 1.3453(2) 0.9275(2) 0.90040(15) 0.0824(9) Uani 1 1 d . . . . .
N00K N 0.5418(3) 0.5648(2) 0.88938(15) 0.0481(9) Uani 1 1 d . . . . .
N00L N 0.7249(3) 0.5433(2) 0.64612(16) 0.0494(9) Uani 1 1 d . . . . .
N00M N 0.8299(3) 0.4931(3) 0.56791(17) 0.0530(9) Uani 1 1 d . . . . .
N00N N 0.6588(2) 0.6968(2) 0.81878(15) 0.0459(8) Uani 1 1 d . . . . .
N00O N 1.0322(2) 0.6503(2) 0.74636(15) 0.0477(9) Uani 1 1 d . . . . .
N00P N 0.5767(2) 0.5267(2) 0.78267(15) 0.0448(8) Uani 1 1 d . . . . .
N00Q N 0.8363(3) 0.8077(3) 0.72238(16) 0.0528(9) Uani 1 1 d . . . . .
N00R N 0.4362(3) 0.2849(2) 0.67566(15) 0.0492(9) Uani 1 1 d . . . . .
N00S N 0.7906(2) 0.5578(2) 0.82847(15) 0.0461(8) Uani 1 1 d . . . . .
N00T N 0.6419(3) 0.3135(2) 0.72033(15) 0.0487(9) Uani 1 1 d . . . . .
H00T H 0.579983 0.312075 0.708617 0.058 Uiso 1 1 calc R . . . .
N00U N 0.8855(3) 0.4361(3) 0.65833(17) 0.0548(9) Uani 1 1 d . . . . .
N00V N 0.5264(2) 0.4390(2) 0.75748(15) 0.0455(8) Uani 1 1 d . . . . .
H00V H 0.533918 0.383935 0.768390 0.055 Uiso 1 1 calc R . . . .
N00W N 0.7769(3) 0.6313(2) 0.67182(15) 0.0498(9) Uani 1 1 d . . . . .
N00X N 0.7549(3) 0.6784(3) 0.90863(15) 0.0493(9) Uani 1 1 d . . . . .
N00Y N 0.7333(3) 0.2893(3) 0.58867(16) 0.0539(9) Uani 1 1 d . . . . .
N00Z N 0.7230(3) 0.3579(2) 0.69461(16) 0.0516(9) Uani 1 1 d . . . . .
N010 N 0.5130(3) 0.2547(2) 0.80292(16) 0.0517(9) Uani 1 1 d . . . . .
N011 N 0.8699(2) 0.6025(2) 0.80071(15) 0.0483(9) Uani 1 1 d . . . . .
N012 N 0.6205(3) 0.3942(3) 0.58733(16) 0.0511(9) Uani 1 1 d . . . . .
N013 N 1.0012(3) 0.7573(3) 0.66700(17) 0.0562(10) Uani 1 1 d . . . . .
N014 N 0.9937(3) 0.8255(3) 0.79553(17) 0.0551(10) Uani 1 1 d . . . . .
N015 N 1.1145(3) 0.4891(3) 0.95987(18) 0.0639(11) Uani 1 1 d . . . . .
N016 N 0.5071(3) 0.1309(3) 0.67599(18) 0.0606(10) Uani 1 1 d . . . . .
F017 F 1.4075(3) 0.8406(3) 0.96051(15) 0.0985(11) Uani 1 1 d . . . . .
C018 C 0.5918(3) 0.2212(3) 0.80050(18) 0.0463(10) Uani 1 1 d . . . . .
C019 C 0.4817(3) 0.6226(3) 0.88848(19) 0.0498(10) Uani 1 1 d . . . . .
H019 H 0.502046 0.682556 0.871494 0.060 Uiso 1 1 calc R . . . .
C01A C 0.5442(3) 0.5909(3) 0.75215(19) 0.0470(10) Uani 1 1 d . . . . .
C01B C 0.5914(3) 0.6912(3) 0.77298(18) 0.0458(10) Uani 1 1 d . . . . .
C01C C 0.5849(3) 0.4256(3) 0.91760(18) 0.0464(10) Uani 1 1 d . . . . .
C01D C 0.8169(3) 0.4872(3) 0.85658(18) 0.0458(10) Uani 1 1 d . . . . .
C01E C 0.7403(3) 0.4304(3) 0.88863(19) 0.0475(10) Uani 1 1 d . . . . .
C01F C 0.6384(3) 0.5523(3) 0.61718(18) 0.0462(10) Uani 1 1 d . . . . .
C01G C 0.7081(3) 0.7838(3) 0.84559(19) 0.0504(11) Uani 1 1 d . . . . .
C01H C 0.3770(3) 0.2026(3) 0.6467(2) 0.0503(11) Uani 1 1 d . . . . .
N01I N 0.3587(3) 0.3294(3) 0.80944(18) 0.0635(11) Uani 1 1 d . . . . .
C01J C 0.5126(3) 0.4803(3) 0.91605(18) 0.0460(10) Uani 1 1 d . . . . .
C01K C 0.3988(3) 0.3593(3) 0.67972(19) 0.0486(10) Uani 1 1 d . . . . .
C01L C 1.1008(3) 0.5618(4) 0.9624(2) 0.0595(12) Uani 1 1 d . . . . .
C01M C 0.4625(3) 0.4471(3) 0.71289(19) 0.0492(11) Uani 1 1 d . . . . .
C01N C 0.5703(3) 0.7728(3) 0.75284(19) 0.0480(10) Uani 1 1 d . . . . .
H01N H 0.523059 0.768268 0.721117 0.058 Uiso 1 1 calc R . . . .
C01O C 0.4227(3) 0.4518(3) 0.93924(19) 0.0496(10) Uani 1 1 d . . . . .
H01O H 0.403644 0.392451 0.957001 0.060 Uiso 1 1 calc R . . . .
C01P C 0.4716(3) 0.5430(3) 0.70862(19) 0.0471(10) Uani 1 1 d . . . . .
H01P H 0.436147 0.570999 0.681852 0.057 Uiso 1 1 calc R . . . .
C01Q C 0.7620(3) 0.7933(3) 0.67995(19) 0.0507(11) Uani 1 1 d . . . . .
C01R C 0.5818(3) 0.3422(3) 0.94477(18) 0.0495(10) Uani 1 1 d . . . . .
H01R H 0.526227 0.311957 0.963995 0.059 Uiso 1 1 calc R . . . .
C01S C 0.5742(3) 0.3073(3) 0.5595(2) 0.0557(12) Uani 1 1 d . . . . .
C01T C 0.4208(3) 0.1203(3) 0.64313(19) 0.0482(10) Uani 1 1 d . . . . .
C01U C 0.6914(3) 0.8687(3) 0.82745(19) 0.0515(11) Uani 1 1 d . . . . .
H01U H 0.726785 0.929585 0.846146 0.062 Uiso 1 1 calc R . . . .
C01V C 0.3924(3) 0.5977(3) 0.91116(19) 0.0513(11) Uani 1 1 d . . . . .
H01V H 0.352257 0.639972 0.909693 0.062 Uiso 1 1 calc R . . . .
C01W C 0.7224(3) 0.6935(3) 0.65705(19) 0.0490(10) Uani 1 1 d . . . . .
C01X C 0.8023(3) 0.3439(3) 0.7260(2) 0.0503(11) Uani 1 1 d . . . . .
C01Y C 0.7707(3) 0.7726(3) 0.8956(2) 0.0512(11) Uani 1 1 d . . . . .
C01Z C 0.7401(3) 0.3469(3) 0.91572(19) 0.0507(11) Uani 1 1 d . . . . .
H01Z H 0.794304 0.320783 0.914766 0.061 Uiso 1 1 calc R . . . .
C020 C 0.3735(3) 0.0369(3) 0.6088(2) 0.0552(12) Uani 1 1 d . . . . .
H020 H 0.312661 0.030996 0.585815 0.066 Uiso 1 1 calc R . . . .
C021 C 0.8977(3) 0.3884(3) 0.70560(19) 0.0506(11) Uani 1 1 d . . . . .
C022 C 0.6606(3) 0.3031(3) 0.94375(19) 0.0500(10) Uani 1 1 d . . . . .
H022 H 0.659127 0.246010 0.962464 0.060 Uiso 1 1 calc R . . . .
C023 C 1.1141(3) 0.6911(3) 0.72067(19) 0.0512(11) Uani 1 1 d . . . . .
C024 C 0.6358(3) 0.6458(3) 0.62272(19) 0.0516(11) Uani 1 1 d . . . . .
H024 H 0.585705 0.671850 0.606538 0.062 Uiso 1 1 calc R . . . .
C025 C 0.2819(3) 0.1944(3) 0.62173(19) 0.0525(11) Uani 1 1 d . . . . .
H025 H 0.241955 0.135551 0.602347 0.063 Uiso 1 1 calc R . . . .
C026 C 0.4366(3) 0.2064(3) 0.8320(2) 0.0524(11) Uani 1 1 d . . . . .
C027 C 0.4171(3) -0.0376(3) 0.6089(2) 0.0559(12) Uani 1 1 d . . . . .
H027 H 0.385934 -0.095184 0.586115 0.067 Uiso 1 1 calc R . . . .
C028 C 0.6680(3) 0.2718(3) 0.76624(18) 0.0475(10) Uani 1 1 d . . . . .
C029 C 0.3496(3) 0.2448(3) 0.8331(2) 0.0553(12) Uani 1 1 d . . . . .
C02A C 0.6219(3) 0.8618(3) 0.7814(2) 0.0532(11) Uani 1 1 d . . . . .
H02A H 0.608917 0.918807 0.768847 0.064 Uiso 1 1 calc R . . . .
C02B C 0.9129(3) 0.4873(3) 0.84969(18) 0.0474(10) Uani 1 1 d . . . . .
H02B H 0.948874 0.446535 0.865519 0.057 Uiso 1 1 calc R . . . .
C02C C 0.4292(4) 0.3554(4) 0.5329(2) 0.0611(13) Uani 1 1 d . . . . .
H02C H 0.362633 0.341560 0.514817 0.073 Uiso 1 1 calc R . . . .
C02D C 0.8744(3) 0.7351(3) 0.9900(2) 0.0546(11) Uani 1 1 d . . . . .
H02D H 0.908140 0.719948 1.022862 0.066 Uiso 1 1 calc R . . . .
C02E C 1.0385(3) 0.5962(3) 0.79078(19) 0.0478(10) Uani 1 1 d . . . . .
C02F C 0.5747(3) 0.4643(3) 0.58695(19) 0.0511(11) Uani 1 1 d . . . . .
C02G C 0.8065(3) 0.6621(3) 0.9552(2) 0.0529(11) Uani 1 1 d . . . . .
H02G H 0.795902 0.596997 0.964770 0.063 Uiso 1 1 calc R . . . .
C02H C 0.4779(3) 0.4474(3) 0.55984(19) 0.0557(12) Uani 1 1 d . . . . .
H02H H 0.445739 0.496318 0.559500 0.067 Uiso 1 1 calc R . . . .
C02I C 0.3051(3) 0.3576(3) 0.6539(2) 0.0558(12) Uani 1 1 d . . . . .
H02I H 0.282654 0.412915 0.655972 0.067 Uiso 1 1 calc R . . . .
C02J C 0.8397(3) 0.8495(3) 0.92852(19) 0.0521(11) Uani 1 1 d . . . . .
H02J H 0.850137 0.914271 0.918243 0.062 Uiso 1 1 calc R . . . .
C02K C 0.6397(3) 0.2454(3) 0.5615(2) 0.0532(11) Uani 1 1 d . . . . .
C02L C 0.9315(4) 0.5216(3) 0.5810(2) 0.0566(12) Uani 1 1 d . . . . .
C02M C 0.9444(3) 0.5602(3) 0.81449(18) 0.0474(10) Uani 1 1 d . . . . .
C02N C 1.1644(3) 0.7836(3) 0.6368(2) 0.0555(12) Uani 1 1 d . . . . .
H02N H 1.229828 0.776777 0.642976 0.067 Uiso 1 1 calc R . . . .
C02O C 0.8925(3) 0.8307(3) 0.9761(2) 0.0604(12) Uani 1 1 d . . . . .
H02O H 0.939899 0.881905 0.998728 0.072 Uiso 1 1 calc R . . . .
C02P C 0.3616(3) 0.5103(3) 0.93622(19) 0.0535(11) Uani 1 1 d . . . . .
H02P H 0.299176 0.491167 0.951070 0.064 Uiso 1 1 calc R . . . .
C02Q C 0.9600(3) 0.9034(3) 0.7929(2) 0.0564(12) Uani 1 1 d . . . . .
C02R C 0.9637(3) 0.4807(3) 0.6314(2) 0.0558(12) Uani 1 1 d . . . . .
C02S C 0.6021(3) 0.1405(3) 0.8283(2) 0.0561(12) Uani 1 1 d . . . . .
H02S H 0.659365 0.119287 0.826434 0.067 Uiso 1 1 calc R . . . .
C02T C 0.4771(3) 0.2853(4) 0.5326(2) 0.0589(12) Uani 1 1 d . . . . .
H02T H 0.444522 0.223401 0.514311 0.071 Uiso 1 1 calc R . . . .
C02U C 0.7314(4) 0.8701(3) 0.6588(2) 0.0555(11) Uani 1 1 d . . . . .
H02U H 0.680241 0.859333 0.628314 0.067 Uiso 1 1 calc R . . . .
C02V C 1.0943(3) 0.7471(3) 0.6737(2) 0.0536(11) Uani 1 1 d . . . . .
C02W C 0.9970(3) 0.9814(3) 0.8325(2) 0.0609(13) Uani 1 1 d . . . . .
H02W H 0.972726 1.035655 0.829656 0.073 Uiso 1 1 calc R . . . .
C02X C 0.7923(4) 0.5230(3) 0.5205(2) 0.0570(12) Uani 1 1 d . . . . .
H02X H 0.721768 0.499979 0.509742 0.068 Uiso 1 1 calc R . . . .
C02Y C 0.6112(4) 0.1514(3) 0.5390(2) 0.0619(13) Uani 1 1 d . . . . .
H02Y H 0.544476 0.121535 0.521864 0.074 Uiso 1 1 calc R . . . .
C02Z C 1.2061(3) 0.6785(3) 0.7391(2) 0.0568(12) Uani 1 1 d . . . . .
H02Z H 1.263371 0.706486 0.720640 0.068 Uiso 1 1 calc R . . . .
C030 C 1.1303(3) 0.5837(3) 0.8110(2) 0.0552(11) Uani 1 1 d . . . . .
H030 H 1.135260 0.547413 0.842568 0.066 Uiso 1 1 calc R . . . .
C031 C 0.7722(3) 0.2903(3) 0.77099(19) 0.0498(11) Uani 1 1 d . . . . .
H031 H 0.813314 0.270420 0.798887 0.060 Uiso 1 1 calc R . . . .
C032 C 0.8797(3) 0.8979(3) 0.7474(2) 0.0561(12) Uani 1 1 d . . . . .
C033 C 1.2130(3) 0.6244(3) 0.7848(2) 0.0572(12) Uani 1 1 d . . . . .
H033 H 1.275640 0.615581 0.797930 0.069 Uiso 1 1 calc R . . . .
C034 C 0.8009(4) 0.2385(3) 0.5902(2) 0.0562(12) Uani 1 1 d . . . . .
H034 H 0.867080 0.268388 0.608071 0.067 Uiso 1 1 calc R . . . .
C035 C 0.5250(3) 0.0925(3) 0.8587(2) 0.0568(12) Uani 1 1 d . . . . .
H035 H 0.529284 0.038077 0.878622 0.068 Uiso 1 1 calc R . . . .
C036 C 0.8506(4) 0.9762(3) 0.7279(2) 0.0599(12) Uani 1 1 d . . . . .
H036 H 0.881090 1.039161 0.745278 0.072 Uiso 1 1 calc R . . . .
C037 C 0.2447(4) 0.2718(3) 0.6249(2) 0.0597(12) Uani 1 1 d . . . . .
H037 H 0.179312 0.267036 0.607677 0.072 Uiso 1 1 calc R . . . .
N038 N 0.6362(3) 0.7820(3) 1.0043(2) 0.0776(13) Uani 1 1 d . . . . .
C039 C 0.7771(4) 0.9614(3) 0.6832(2) 0.0593(12) Uani 1 1 d . . . . .
H039 H 0.758003 1.014616 0.669193 0.071 Uiso 1 1 calc R . . . .
C03A C 0.7771(4) 0.1454(3) 0.5669(2) 0.0656(13) Uani 1 1 d . . . . .
H03A H 0.826574 0.112795 0.568353 0.079 Uiso 1 1 calc R . . . .
C03B C 0.9932(3) 0.3835(4) 0.7256(2) 0.0597(12) Uani 1 1 d . . . . .
H03B H 1.002294 0.349535 0.757656 0.072 Uiso 1 1 calc R . . . .
C03C C 1.0685(3) 0.9797(3) 0.8757(2) 0.0615(13) Uani 1 1 d . . . . .
H03C H 1.092659 1.031533 0.903222 0.074 Uiso 1 1 calc R . . . .
C03D C 1.1379(3) 0.8298(3) 0.5909(2) 0.0561(12) Uani 1 1 d . . . . .
H03D H 1.185005 0.854956 0.565541 0.067 Uiso 1 1 calc R . . . .
C03E C 1.1043(4) 0.9001(3) 0.8781(2) 0.0640(13) Uani 1 1 d . . . . .
H03E H 1.154630 0.896543 0.906666 0.077 Uiso 1 1 calc R . . . .
C03F C 0.4425(4) 0.1250(3) 0.8596(2) 0.0599(12) Uani 1 1 d . . . . .
H03F H 0.388870 0.091305 0.879267 0.072 Uiso 1 1 calc R . . . .
C03G C 1.0633(4) 0.8257(3) 0.8368(2) 0.0617(13) Uani 1 1 d . . . . .
H03G H 1.087240 0.771081 0.838480 0.074 Uiso 1 1 calc R . . . .
C03H C 1.0830(4) 0.6555(4) 0.9645(2) 0.0704(14) Uani 1 1 d . . . . .
H03H H 1.023483 0.652956 0.938756 0.106 Uiso 1 1 calc GR . . . .
H03N H 1.141595 0.705266 0.953840 0.106 Uiso 1 1 calc GR . . . .
H03V H 1.072070 0.671427 1.002157 0.106 Uiso 1 1 calc GR . . . .
C03I C 0.5060(4) -0.0269(4) 0.6424(2) 0.0641(13) Uani 1 1 d . . . . .
H03I H 0.536927 -0.076717 0.643551 0.077 Uiso 1 1 calc R . . . .
C03J C 0.9954(4) 0.5841(3) 0.5492(2) 0.0682(14) Uani 1 1 d . . . . .
H03J H 1.065964 0.603803 0.559739 0.082 Uiso 1 1 calc R . . . .
C03K C 1.0736(4) 0.4288(4) 0.6980(2) 0.0642(13) Uani 1 1 d . . . . .
H03K H 1.138822 0.426387 0.711418 0.077 Uiso 1 1 calc R . . . .
C03L C 0.6818(4) 0.1006(4) 0.5417(2) 0.0671(14) Uani 1 1 d . . . . .
H03L H 0.663809 0.036094 0.526195 0.080 Uiso 1 1 calc R . . . .
C03M C 0.1984(3) 0.3264(3) 0.8348(2) 0.0620(13) Uani 1 1 d . . . . .
H03M H 0.146748 0.356166 0.834896 0.074 Uiso 1 1 calc R . . . .
C03N C 0.6375(4) 0.8570(4) 0.9916(2) 0.0661(13) Uani 1 1 d . . . . .
C03O C 0.9759(4) 0.8004(4) 0.6215(2) 0.0672(14) Uani 1 1 d . . . . .
H03O H 0.909667 0.804989 0.615445 0.081 Uiso 1 1 calc R . . . .
C03P C 0.9555(4) 0.6179(4) 0.5018(2) 0.0703(15) Uani 1 1 d . . . . .
H03P H 0.997924 0.662125 0.479987 0.084 Uiso 1 1 calc R . . . .
C03Q C 0.2836(4) 0.3677(4) 0.8111(2) 0.0696(14) Uani 1 1 d . . . . .
H03Q H 0.290118 0.427707 0.794635 0.084 Uiso 1 1 calc R . . . .
C03R C 0.8517(4) 0.5852(3) 0.4872(2) 0.0632(13) Uani 1 1 d . . . . .
H03R H 0.822267 0.605620 0.454651 0.076 Uiso 1 1 calc R . . . .
C03S C 0.2653(4) 0.2001(4) 0.8575(3) 0.0777(16) Uani 1 1 d . . . . .
H03S H 0.259675 0.140318 0.874105 0.093 Uiso 1 1 calc R . . . .
C03T C 1.0605(3) 0.4786(4) 0.6503(2) 0.0610(13) Uani 1 1 d . . . . .
H03T H 1.116105 0.510088 0.631390 0.073 Uiso 1 1 calc R . . . .
C03U C 0.5484(4) 0.0589(3) 0.6742(2) 0.0692(14) Uani 1 1 d . . . . .
H03U H 0.610807 0.067418 0.696270 0.083 Uiso 1 1 calc R . . . .
B03V B 0.3393(4) 0.6646(4) 0.5943(2) 0.0542(13) Uani 1 1 d . . . . .
C03W C 1.0423(4) 0.8389(4) 0.5824(2) 0.0636(13) Uani 1 1 d . . . . .
H03W H 1.022036 0.869956 0.551281 0.076 Uiso 1 1 calc R . . . .
C03X C 0.1904(4) 0.2402(4) 0.8583(3) 0.0803(16) Uani 1 1 d . . . . .
H03X H 0.132268 0.208609 0.875266 0.096 Uiso 1 1 calc R . . . .
B03Y B 0.8096(4) 0.9085(4) 0.5184(3) 0.0569(14) Uani 1 1 d . . . . .
B03Z B 0.8778(5) 0.1543(4) 0.8973(3) 0.0630(15) Uani 1 1 d . . . . .
C040 C 0.6389(5) 0.9535(4) 0.9742(3) 0.0842(17) Uani 1 1 d . . . . .
H04A H 0.600831 0.947588 0.937447 0.126 Uiso 1 1 calc GR . . . .
H04B H 0.708549 0.993463 0.972850 0.126 Uiso 1 1 calc GR . . . .
H04C H 0.608277 0.983923 1.000827 0.126 Uiso 1 1 calc GR . . . .
B041 B 1.3604(5) 0.8405(4) 0.9065(3) 0.0668(16) Uani 1 1 d . . . . .
N042 N 1.2054(6) 1.0022(9) 0.7499(4) 0.187(5) Uani 1 1 d . . . . .
C043 C 1.2686(7) 0.9689(7) 0.7538(3) 0.116(3) Uani 1 1 d . . . . .
C044 C 1.3545(7) 0.9290(6) 0.7566(3) 0.132(3) Uani 1 1 d . . . . .
H04D H 1.351387 0.892289 0.721809 0.199 Uiso 1 1 calc GR . . . .
H04E H 1.351104 0.886215 0.787393 0.199 Uiso 1 1 calc GR . . . .
H04F H 1.417778 0.982283 0.762477 0.199 Uiso 1 1 calc GR . . . .
N045 N 0.9928(5) 1.1966(6) 0.6518(5) 0.215(6) Uani 1 1 d . . . . .
C046 C 1.0565(6) 1.0497(5) 0.6505(4) 0.130(3) Uani 1 1 d . . . . .
H04G H 1.087766 1.049814 0.616317 0.195 Uiso 1 1 calc GR . . . .
H04H H 1.000458 0.989910 0.650503 0.195 Uiso 1 1 calc GR . . . .
H04I H 1.106442 1.053340 0.682499 0.195 Uiso 1 1 calc GR . . . .
C047 C 1.0207(6) 1.1295(6) 0.6534(5) 0.146(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00C 1.892(3) . ?
Fe01 N00K 2.010(4) . ?
Fe01 N00N 1.891(4) . ?
Fe01 N00P 1.978(4) . ?
Fe01 N00S 2.022(3) . ?
Fe01 N00X 1.981(4) . ?
Fe02 N00L 2.008(3) . ?
Fe02 N00M 1.974(4) . ?
Fe02 N00U 1.899(4) . ?
Fe02 N00Y 2.006(4) . ?
Fe02 N00Z 1.971(4) . ?
Fe02 N012 1.904(4) . ?
Fe03 N00O 2.114(3) . ?
Fe03 N00Q 2.107(3) . ?
Fe03 N00W 2.156(4) . ?
Fe03 N011 2.150(4) . ?
Fe03 N013 2.263(4) . ?
Fe03 N014 2.326(4) . ?
F004 B03Y 1.400(6) . ?
F005 B03Y 1.412(6) . ?
F006 B03V 1.403(6) . ?
F007 B03V 1.375(6) . ?
F008 B03Y 1.398(6) . ?
F009 B03Z 1.382(6) . ?
F00A B03Y 1.373(6) . ?
F00B B03V 1.376(6) . ?
N00C C01C 1.363(5) . ?
N00C C01E 1.357(5) . ?
F00D B041 1.397(7) . ?
F00E B03Z 1.383(6) . ?
F00F B041 1.379(7) . ?
F00G B03Z 1.403(7) . ?
F00H B03Z 1.376(7) . ?
F00I B03V 1.382(6) . ?
F00J B041 1.352(6) . ?
N00K C019 1.357(5) . ?
N00K C01J 1.372(5) . ?
N00L N00W 1.363(5) . ?
N00L C01F 1.380(5) . ?
N00M C02L 1.360(6) . ?
N00M C02X 1.352(6) . ?
N00N C01B 1.366(5) . ?
N00N C01G 1.355(6) . ?
N00O C023 1.351(5) . ?
N00O C02E 1.362(5) . ?
N00P N00V 1.350(5) . ?
N00P C01A 1.358(5) . ?
N00Q C01Q 1.351(6) . ?
N00Q C032 1.363(6) . ?
N00R C01H 1.360(5) . ?
N00R C01K 1.342(5) . ?
N00S N011 1.365(5) . ?
N00S C01D 1.365(5) . ?
N00T N00Z 1.354(5) . ?
N00T C028 1.352(5) . ?
N00U C021 1.377(6) . ?
N00U C02R 1.342(6) . ?
N00V C01M 1.363(5) . ?
N00W C01W 1.380(5) . ?
N00X C01Y 1.369(5) . ?
N00X C02G 1.342(6) . ?
N00Y C02K 1.364(6) . ?
N00Y C034 1.366(6) . ?
N00Z C01X 1.352(5) . ?
N010 C018 1.345(5) . ?
N010 C026 1.370(6) . ?
N011 C02M 1.381(5) . ?
N012 C01S 1.357(6) . ?
N012 C02F 1.358(6) . ?
N013 C02V 1.355(5) . ?
N013 C03O 1.351(6) . ?
N014 C02Q 1.353(5) . ?
N014 C03G 1.323(6) . ?
N015 C01L 1.129(6) . ?
N016 C01T 1.344(5) . ?
N016 C03U 1.342(6) . ?
F017 B041 1.405(7) . ?
C018 C028 1.458(6) . ?
C018 C02S 1.402(6) . ?
C019 C01V 1.376(6) . ?
C01A C01B 1.458(6) . ?
C01A C01P 1.397(6) . ?
C01B C01N 1.392(6) . ?
C01C C01J 1.464(6) . ?
C01C C01R 1.384(6) . ?
C01D C01E 1.456(6) . ?
C01D C02B 1.377(6) . ?
C01E C01Z 1.392(6) . ?
C01F C024 1.373(6) . ?
C01F C02F 1.449(6) . ?
C01G C01U 1.394(6) . ?
C01G C01Y 1.465(6) . ?
C01H C01T 1.506(6) . ?
C01H C025 1.377(6) . ?
N01I C029 1.344(6) . ?
N01I C03Q 1.337(6) . ?
C01J C01O 1.391(6) . ?
C01K C01M 1.477(6) . ?
C01K C02I 1.389(6) . ?
C01L C03H 1.457(7) . ?
C01M C01P 1.366(6) . ?
C01N C02A 1.400(6) . ?
C01O C02P 1.377(6) . ?
C01Q C01W 1.459(6) . ?
C01Q C02U 1.401(6) . ?
C01R C022 1.391(6) . ?
C01S C02K 1.467(6) . ?
C01S C02T 1.388(6) . ?
C01T C020 1.397(6) . ?
C01U C02A 1.386(6) . ?
C01V C02P 1.389(6) . ?
C01W C024 1.379(6) . ?
C01X C021 1.448(6) . ?
C01X C031 1.386(6) . ?
C01Y C02J 1.402(6) . ?
C01Z C022 1.369(6) . ?
C020 C027 1.394(6) . ?
C021 C03B 1.401(6) . ?
C023 C02V 1.466(6) . ?
C023 C02Z 1.389(6) . ?
C025 C037 1.378(6) . ?
C026 C029 1.491(6) . ?
C026 C03F 1.391(6) . ?
C027 C03I 1.381(6) . ?
C028 C031 1.398(6) . ?
C029 C03S 1.371(7) . ?
C02B C02M 1.375(6) . ?
C02C C02H 1.411(7) . ?
C02C C02T 1.381(7) . ?
C02D C02G 1.388(6) . ?
C02D C02O 1.389(6) . ?
C02E C02M 1.455(6) . ?
C02E C030 1.395(6) . ?
C02F C02H 1.395(6) . ?
C02I C037 1.401(6) . ?
C02J C02O 1.385(6) . ?
C02K C02Y 1.383(6) . ?
C02L C02R 1.462(7) . ?
C02L C03J 1.383(7) . ?
C02N C02V 1.399(6) . ?
C02N C03D 1.390(6) . ?
C02Q C02W 1.403(7) . ?
C02Q C032 1.475(7) . ?
C02R C03T 1.398(6) . ?
C02S C035 1.395(6) . ?
C02U C039 1.373(6) . ?
C02W C03C 1.380(7) . ?
C02X C03R 1.375(7) . ?
C02Y C03L 1.401(7) . ?
C02Z C033 1.388(6) . ?
C030 C033 1.367(6) . ?
C032 C036 1.396(6) . ?
C034 C03A 1.382(6) . ?
C035 C03F 1.380(6) . ?
C036 C039 1.384(7) . ?
N038 C03N 1.134(6) . ?
C03A C03L 1.368(7) . ?
C03B C03K 1.376(7) . ?
C03C C03E 1.392(6) . ?
C03D C03W 1.384(6) . ?
C03E C03G 1.401(7) . ?
C03I C03U 1.383(7) . ?
C03J C03P 1.393(7) . ?
C03K C03T 1.406(7) . ?
C03M C03Q 1.363(7) . ?
C03M C03X 1.367(7) . ?
C03N C040 1.468(7) . ?
C03O C03W 1.409(7) . ?
C03P C03R 1.393(7) . ?
C03S C03X 1.350(7) . ?
N042 C043 1.130(12) . ?
C043 C044 1.484(12) . ?
N045 C047 1.154(10) . ?
C046 C047 1.399(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe01 N00K 80.20(14) . . ?
N00C Fe01 N00P 100.84(14) . . ?
N00C Fe01 N00S 79.69(14) . . ?
N00C Fe01 N00X 98.69(15) . . ?
N00K Fe01 N00S 159.88(14) . . ?
N00N Fe01 N00C 174.36(15) . . ?
N00N Fe01 N00K 94.24(14) . . ?
N00N Fe01 N00P 79.79(14) . . ?
N00N Fe01 N00S 105.85(15) . . ?
N00N Fe01 N00X 80.68(15) . . ?
N00P Fe01 N00K 87.89(14) . . ?
N00P Fe01 N00S 96.62(14) . . ?
N00P Fe01 N00X 160.45(14) . . ?
N00X Fe01 N00K 94.48(14) . . ?
N00X Fe01 N00S 87.81(14) . . ?
N00M Fe02 N00L 87.06(15) . . ?
N00M Fe02 N00Y 95.19(15) . . ?
N00U Fe02 N00L 104.98(15) . . ?
N00U Fe02 N00M 80.30(17) . . ?
N00U Fe02 N00Y 94.98(15) . . ?
N00U Fe02 N00Z 80.07(16) . . ?
N00U Fe02 N012 174.61(16) . . ?
N00Y Fe02 N00L 160.00(15) . . ?
N00Z Fe02 N00L 96.05(15) . . ?
N00Z Fe02 N00M 160.26(15) . . ?
N00Z Fe02 N00Y 88.52(15) . . ?
N012 Fe02 N00L 80.31(15) . . ?
N012 Fe02 N00M 99.20(16) . . ?
N012 Fe02 N00Y 79.71(15) . . ?
N012 Fe02 N00Z 100.54(15) . . ?
N00O Fe03 N00W 124.06(13) . . ?
N00O Fe03 N011 77.79(13) . . ?
N00O Fe03 N013 72.38(13) . . ?
N00O Fe03 N014 84.99(13) . . ?
N00Q Fe03 N00O 150.51(14) . . ?
N00Q Fe03 N00W 77.42(14) . . ?
N00Q Fe03 N011 120.41(14) . . ?
N00Q Fe03 N013 88.86(14) . . ?
N00Q Fe03 N014 72.58(14) . . ?
N00W Fe03 N013 90.75(14) . . ?
N00W Fe03 N014 149.88(13) . . ?
N011 Fe03 N00W 102.18(14) . . ?
N011 Fe03 N013 149.79(13) . . ?
N011 Fe03 N014 90.85(14) . . ?
N013 Fe03 N014 91.24(14) . . ?
C01C N00C Fe01 120.0(3) . . ?
C01E N00C Fe01 120.5(3) . . ?
C01E N00C C01C 119.4(4) . . ?
C019 N00K Fe01 128.2(3) . . ?
C019 N00K C01J 117.5(4) . . ?
C01J N00K Fe01 114.2(3) . . ?
N00W N00L Fe02 137.5(3) . . ?
N00W N00L C01F 107.5(3) . . ?
C01F N00L Fe02 112.9(3) . . ?
C02L N00M Fe02 115.0(3) . . ?
C02X N00M Fe02 126.9(3) . . ?
C02X N00M C02L 117.9(4) . . ?
C01B N00N Fe01 119.5(3) . . ?
C01G N00N Fe01 119.7(3) . . ?
C01G N00N C01B 120.0(4) . . ?
C023 N00O Fe03 121.2(3) . . ?
C023 N00O C02E 120.5(4) . . ?
C02E N00O Fe03 116.4(3) . . ?
N00V N00P Fe01 138.9(3) . . ?
N00V N00P C01A 105.2(3) . . ?
C01A N00P Fe01 115.4(3) . . ?
C01Q N00Q Fe03 116.7(3) . . ?
C01Q N00Q C032 119.8(4) . . ?
C032 N00Q Fe03 121.8(3) . . ?
C01K N00R C01H 117.8(4) . . ?
N011 N00S Fe01 138.9(3) . . ?
C01D N00S Fe01 113.3(3) . . ?
C01D N00S N011 106.3(3) . . ?
C028 N00T N00Z 111.5(3) . . ?
C021 N00U Fe02 118.3(3) . . ?
C02R N00U Fe02 119.3(3) . . ?
C02R N00U C021 121.6(4) . . ?
N00P N00V C01M 110.9(3) . . ?
N00L N00W Fe03 140.2(3) . . ?
N00L N00W C01W 106.7(3) . . ?
C01W N00W Fe03 112.5(3) . . ?
C01Y N00X Fe01 114.4(3) . . ?
C02G N00X Fe01 128.0(3) . . ?
C02G N00X C01Y 117.4(4) . . ?
C02K N00Y Fe02 115.1(3) . . ?
C02K N00Y C034 117.3(4) . . ?
C034 N00Y Fe02 127.6(3) . . ?
N00T N00Z Fe02 138.7(3) . . ?
C01X N00Z Fe02 115.6(3) . . ?
C01X N00Z N00T 105.3(4) . . ?
C018 N010 C026 119.2(4) . . ?
N00S N011 Fe03 139.4(3) . . ?
N00S N011 C02M 107.4(3) . . ?
C02M N011 Fe03 112.0(3) . . ?
C01S N012 Fe02 120.0(3) . . ?
C01S N012 C02F 120.5(4) . . ?
C02F N012 Fe02 119.5(3) . . ?
C02V N013 Fe03 115.4(3) . . ?
C03O N013 Fe03 127.0(3) . . ?
C03O N013 C02V 117.5(4) . . ?
C02Q N014 Fe03 114.4(3) . . ?
C03G N014 Fe03 127.4(3) . . ?
C03G N014 C02Q 117.5(4) . . ?
C03U N016 C01T 117.8(4) . . ?
N010 C018 C028 116.9(4) . . ?
N010 C018 C02S 123.1(4) . . ?
C02S C018 C028 120.0(4) . . ?
N00K C019 C01V 122.7(4) . . ?
N00P C01A C01B 113.3(4) . . ?
N00P C01A C01P 110.8(4) . . ?
C01P C01A C01B 135.9(4) . . ?
N00N C01B C01A 110.9(4) . . ?
N00N C01B C01N 121.9(4) . . ?
C01N C01B C01A 127.2(4) . . ?
N00C C01C C01J 111.5(4) . . ?
N00C C01C C01R 120.6(4) . . ?
C01R C01C C01J 127.9(4) . . ?
N00S C01D C01E 114.3(4) . . ?
N00S C01D C02B 112.0(4) . . ?
C02B C01D C01E 133.6(4) . . ?
N00C C01E C01D 111.0(4) . . ?
N00C C01E C01Z 121.5(4) . . ?
C01Z C01E C01D 127.4(4) . . ?
N00L C01F C02F 114.3(4) . . ?
C024 C01F N00L 110.5(4) . . ?
C024 C01F C02F 135.2(4) . . ?
N00N C01G C01U 121.3(4) . . ?
N00N C01G C01Y 111.0(4) . . ?
C01U C01G C01Y 127.6(4) . . ?
N00R C01H C01T 116.5(4) . . ?
N00R C01H C025 122.1(4) . . ?
C025 C01H C01T 121.3(4) . . ?
C03Q N01I C029 117.7(4) . . ?
N00K C01J C01C 113.6(4) . . ?
N00K C01J C01O 121.9(4) . . ?
C01O C01J C01C 124.6(4) . . ?
N00R C01K C01M 117.2(4) . . ?
N00R C01K C02I 123.3(4) . . ?
C02I C01K C01M 119.5(4) . . ?
N015 C01L C03H 178.9(6) . . ?
N00V C01M C01K 119.9(4) . . ?
N00V C01M C01P 108.0(4) . . ?
C01P C01M C01K 132.1(4) . . ?
C01B C01N C02A 117.1(4) . . ?
C02P C01O C01J 119.4(4) . . ?
C01M C01P C01A 105.1(4) . . ?
N00Q C01Q C01W 114.1(4) . . ?
N00Q C01Q C02U 121.6(4) . . ?
C02U C01Q C01W 124.2(4) . . ?
C01C C01R C022 119.6(4) . . ?
N012 C01S C02K 111.6(4) . . ?
N012 C01S C02T 121.5(4) . . ?
C02T C01S C02K 126.9(4) . . ?
N016 C01T C01H 115.9(4) . . ?
N016 C01T C020 122.0(4) . . ?
C020 C01T C01H 122.1(4) . . ?
C02A C01U C01G 118.2(4) . . ?
C019 C01V C02P 119.4(4) . . ?
N00W C01W C01Q 117.6(4) . . ?
C024 C01W N00W 110.8(4) . . ?
C024 C01W C01Q 131.6(4) . . ?
N00Z C01X C021 113.6(4) . . ?
N00Z C01X C031 111.3(4) . . ?
C031 C01X C021 135.1(4) . . ?
N00X C01Y C01G 113.6(4) . . ?
N00X C01Y C02J 121.7(4) . . ?
C02J C01Y C01G 124.6(4) . . ?
C022 C01Z C01E 118.9(4) . . ?
C027 C020 C01T 118.9(4) . . ?
N00U C021 C01X 111.3(4) . . ?
N00U C021 C03B 119.7(4) . . ?
C03B C021 C01X 128.8(4) . . ?
C01Z C022 C01R 119.8(4) . . ?
N00O C023 C02V 113.6(4) . . ?
N00O C023 C02Z 120.6(4) . . ?
C02Z C023 C02V 125.8(4) . . ?
C01F C024 C01W 104.5(4) . . ?
C01H C025 C037 119.9(4) . . ?
N010 C026 C029 117.7(4) . . ?
N010 C026 C03F 119.8(4) . . ?
C03F C026 C029 122.4(4) . . ?
C03I C027 C020 119.4(4) . . ?
N00T C028 C018 120.3(4) . . ?
N00T C028 C031 107.1(4) . . ?
C031 C028 C018 132.5(4) . . ?
N01I C029 C026 115.9(4) . . ?
N01I C029 C03S 120.4(4) . . ?
C03S C029 C026 123.7(4) . . ?
C01U C02A C01N 121.6(4) . . ?
C02M C02B C01D 103.6(4) . . ?
C02T C02C C02H 120.7(5) . . ?
C02G C02D C02O 119.1(4) . . ?
N00O C02E C02M 113.4(4) . . ?
N00O C02E C030 120.3(4) . . ?
C030 C02E C02M 126.2(4) . . ?
N012 C02F C01F 111.6(4) . . ?
N012 C02F C02H 120.9(4) . . ?
C02H C02F C01F 127.5(4) . . ?
N00X C02G C02D 123.6(4) . . ?
C02F C02H C02C 118.0(4) . . ?
C01K C02I C037 118.1(4) . . ?
C02O C02J C01Y 119.7(4) . . ?
N00Y C02K C01S 113.3(4) . . ?
N00Y C02K C02Y 122.2(5) . . ?
C02Y C02K C01S 124.5(4) . . ?
N00M C02L C02R 113.0(4) . . ?
N00M C02L C03J 122.0(5) . . ?
C03J C02L C02R 124.9(5) . . ?
N011 C02M C02E 118.4(4) . . ?
C02B C02M N011 110.6(4) . . ?
C02B C02M C02E 131.0(4) . . ?
C03D C02N C02V 119.7(4) . . ?
C02J C02O C02D 118.4(4) . . ?
C01O C02P C01V 119.1(4) . . ?
N014 C02Q C02W 121.2(4) . . ?
N014 C02Q C032 115.3(4) . . ?
C02W C02Q C032 123.4(4) . . ?
N00U C02R C02L 111.6(4) . . ?
N00U C02R C03T 120.4(5) . . ?
C03T C02R C02L 127.8(5) . . ?
C035 C02S C018 117.6(4) . . ?
C02C C02T C01S 118.4(4) . . ?
C039 C02U C01Q 118.4(5) . . ?
N013 C02V C023 115.2(4) . . ?
N013 C02V C02N 121.9(4) . . ?
C02N C02V C023 122.8(4) . . ?
C03C C02W C02Q 120.4(4) . . ?
N00M C02X C03R 122.8(5) . . ?
C02K C02Y C03L 119.2(5) . . ?
C033 C02Z C023 119.0(4) . . ?
C033 C030 C02E 119.2(5) . . ?
C01X C031 C028 104.8(4) . . ?
N00Q C032 C02Q 114.2(4) . . ?
N00Q C032 C036 120.3(5) . . ?
C036 C032 C02Q 125.4(4) . . ?
C030 C033 C02Z 120.4(4) . . ?
N00Y C034 C03A 122.8(5) . . ?
C03F C035 C02S 119.2(4) . . ?
C039 C036 C032 119.4(4) . . ?
C025 C037 C02I 118.8(4) . . ?
C02U C039 C036 120.4(4) . . ?
C03L C03A C034 119.5(5) . . ?
C03K C03B C021 118.9(5) . . ?
C02W C03C C03E 118.4(4) . . ?
C03W C03D C02N 119.4(4) . . ?
C03C C03E C03G 117.3(5) . . ?
C035 C03F C026 121.0(5) . . ?
N014 C03G C03E 125.0(4) . . ?
C027 C03I C03U 117.8(5) . . ?
C02L C03J C03P 119.6(5) . . ?
C03B C03K C03T 120.8(5) . . ?
C03A C03L C02Y 119.0(5) . . ?
C03Q C03M C03X 117.0(5) . . ?
N038 C03N C040 179.2(6) . . ?
N013 C03O C03W 123.8(4) . . ?
C03J C03P C03R 118.3(5) . . ?
N01I C03Q C03M 124.3(5) . . ?
C02X C03R C03P 119.3(5) . . ?
C03X C03S C029 120.6(5) . . ?
C02R C03T C03K 118.4(5) . . ?
N016 C03U C03I 124.2(5) . . ?
F007 B03V F006 111.0(4) . . ?
F007 B03V F00B 110.0(5) . . ?
F007 B03V F00I 110.2(4) . . ?
F00B B03V F006 111.8(4) . . ?
F00B B03V F00I 107.9(4) . . ?
F00I B03V F006 105.8(4) . . ?
C03D C03W C03O 117.6(5) . . ?
C03S C03X C03M 119.9(5) . . ?
F004 B03Y F005 108.3(4) . . ?
F008 B03Y F004 109.5(4) . . ?
F008 B03Y F005 107.6(4) . . ?
F00A B03Y F004 110.9(4) . . ?
F00A B03Y F005 109.9(5) . . ?
F00A B03Y F008 110.5(4) . . ?
F009 B03Z F00E 109.1(4) . . ?
F009 B03Z F00G 109.1(5) . . ?
F00E B03Z F00G 110.3(5) . . ?
F00H B03Z F009 111.2(5) . . ?
F00H B03Z F00E 109.6(5) . . ?
F00H B03Z F00G 107.6(4) . . ?
F00D B041 F017 106.4(4) . . ?
F00F B041 F00D 110.9(5) . . ?
F00F B041 F017 107.8(5) . . ?
F00J B041 F00D 111.7(5) . . ?
F00J B041 F00F 111.7(4) . . ?
F00J B041 F017 108.0(5) . . ?
N042 C043 C044 176.7(12) . . ?
N045 C047 C046 174.9(14) . . ?

_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_TR_2017_Fe3_390nm_05mj_off2
_database_code_depnum_ccdc_archive 'CCDC 1942211'
loop_
_audit_author_name
_audit_author_address
'jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_05mj_off2 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_TR_2017_Fe3_390nm_05mj_off2 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.331 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_off2 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.90 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_off2_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 0)[ 1-1 0] Est.d BASF       0.79 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 03:56 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe2.90 N28'
_chemical_formula_weight         2177.07
_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 0.0052 0.0023 '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 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0546(4)
_cell_length_b                   14.5151(4)
_cell_length_c                   24.3279(6)
_cell_angle_alpha                91.319(2)
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                107.594(2)
_cell_volume                     4695.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3305
_diffrn_reflns_av_unetI/netI     0.7812
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            147219
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.470
_diffrn_reflns_theta_min         0.939
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.830
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8102
_reflns_number_total             17637
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.0077(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3198
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      0.927
_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)+(0.1524P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.66580(6) 0.58186(5) 0.85165(3) 0.0509(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75282(6) 0.42060(6) 0.62474(4) 0.0541(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90292(6) 0.69652(6) 0.73365(4) 0.0474(3) Uani 0.9 1 d . . P . .
F004 F 0.8666(3) 0.9515(2) 0.56839(14) 0.0702(10) Uani 1 1 d . . . . .
F005 F 0.8322(3) 0.9751(2) 0.47713(15) 0.0721(10) Uani 1 1 d . . . . .
F006 F 0.3846(3) 0.7321(3) 0.63909(17) 0.0811(11) Uani 1 1 d . . . . .
F007 F 0.2784(3) 0.6998(3) 0.55799(16) 0.0808(11) Uani 1 1 d . . . . .
F008 F 0.7076(3) 0.8889(3) 0.52376(17) 0.0804(11) Uani 1 1 d . . . . .
F009 F 0.8326(3) 0.1069(3) 0.84686(18) 0.0892(13) Uani 1 1 d . . . . .
F00A F 0.8296(3) 0.8252(3) 0.50425(17) 0.0887(13) Uani 1 1 d . . . . .
F00B F 0.4092(3) 0.6397(3) 0.56702(17) 0.0894(12) Uani 1 1 d . . . . .
N00C N 0.6634(3) 0.4686(3) 0.88864(18) 0.0490(11) Uani 1 1 d . . . . .
F00D F 1.4263(4) 0.8245(3) 0.87063(19) 0.0959(13) Uani 1 1 d . . . . .
F00E F 0.9438(4) 0.1086(3) 0.92071(17) 0.0986(15) Uani 1 1 d . . . . .
F00F F 1.2719(3) 0.7658(3) 0.8998(2) 0.0921(13) Uani 1 1 d . . . . .
F00G F 0.8033(4) 0.1530(3) 0.9316(2) 0.0987(14) Uani 1 1 d . . . . .
F00H F 0.9283(3) 0.2496(3) 0.8913(2) 0.0930(13) Uani 1 1 d . . . . .
F00I F 0.2836(3) 0.5822(3) 0.61687(18) 0.0911(12) Uani 1 1 d . . . . .
F00J F 1.3452(3) 0.9271(3) 0.90043(19) 0.0895(12) Uani 1 1 d . . . . .
N00K N 0.5429(3) 0.5645(3) 0.88951(19) 0.0525(11) Uani 1 1 d . . . . .
N00L N 0.7259(4) 0.5433(3) 0.64638(19) 0.0524(11) Uani 1 1 d . . . . .
N00M N 0.8298(4) 0.4931(3) 0.5682(2) 0.0607(13) Uani 1 1 d . . . . .
N00N N 0.6587(3) 0.6967(3) 0.81896(19) 0.0495(11) Uani 1 1 d . . . . .
N00O N 1.0311(4) 0.6501(3) 0.7464(2) 0.0555(12) Uani 1 1 d . . . . .
N00P N 0.5773(3) 0.5264(3) 0.78248(19) 0.0489(11) Uani 1 1 d . . . . .
N00Q N 0.8355(4) 0.8077(3) 0.7227(2) 0.0586(12) Uani 1 1 d . . . . .
N00R N 0.4366(4) 0.2845(3) 0.6756(2) 0.0546(12) Uani 1 1 d . . . . .
N00S N 0.7900(4) 0.5575(3) 0.8285(2) 0.0543(12) Uani 1 1 d . . . . .
N00T N 0.6427(4) 0.3139(3) 0.7197(2) 0.0546(12) Uani 1 1 d . . . . .
H00T H 0.580809 0.312378 0.707924 0.066 Uiso 1 1 calc R . . . .
N00U N 0.8848(3) 0.4364(3) 0.6580(2) 0.0541(12) Uani 1 1 d . . . . .
N00V N 0.5277(3) 0.4392(3) 0.75776(19) 0.0504(11) Uani 1 1 d . . . . .
H00V H 0.535824 0.384447 0.768643 0.060 Uiso 1 1 calc R . . . .
N00W N 0.7769(3) 0.6313(3) 0.67235(19) 0.0515(11) Uani 1 1 d . . . . .
N00X N 0.7558(3) 0.6782(3) 0.9084(2) 0.0525(11) Uani 1 1 d . . . . .
N00Y N 0.7351(4) 0.2894(3) 0.5887(2) 0.0588(13) Uani 1 1 d . . . . .
N00Z N 0.7236(4) 0.3586(3) 0.6937(2) 0.0568(12) Uani 1 1 d . . . . .
N010 N 0.5126(3) 0.2544(3) 0.8024(2) 0.0550(12) Uani 1 1 d . . . . .
N011 N 0.8690(3) 0.6023(3) 0.8006(2) 0.0528(11) Uani 1 1 d . . . . .
N012 N 0.6200(3) 0.3943(3) 0.5873(2) 0.0549(12) Uani 1 1 d . . . . .
N013 N 1.0023(4) 0.7578(3) 0.6666(2) 0.0643(14) Uani 1 1 d . . . . .
N014 N 0.9931(4) 0.8252(3) 0.7962(2) 0.0618(13) Uani 1 1 d . . . . .
N015 N 1.1147(4) 0.4886(4) 0.9600(2) 0.0719(14) Uani 1 1 d . . . . .
N016 N 0.5072(4) 0.1308(4) 0.6764(2) 0.0661(14) Uani 1 1 d . . . . .
F017 F 1.4063(3) 0.8400(4) 0.9604(2) 0.1051(15) Uani 1 1 d . . . . .
C018 C 0.5899(4) 0.2208(4) 0.8004(2) 0.0504(13) Uani 1 1 d . . . . .
C019 C 0.4816(4) 0.6222(4) 0.8885(3) 0.0563(14) Uani 1 1 d . . . . .
H019 H 0.501669 0.682088 0.871364 0.068 Uiso 1 1 calc R . . . .
C01A C 0.5436(4) 0.5909(4) 0.7520(2) 0.0495(13) Uani 1 1 d . . . . .
C01B C 0.5913(4) 0.6908(4) 0.7733(2) 0.0496(13) Uani 1 1 d . . . . .
C01C C 0.5844(4) 0.4259(4) 0.9177(2) 0.0507(13) Uani 1 1 d . . . . .
C01D C 0.8166(4) 0.4869(4) 0.8568(2) 0.0535(14) Uani 1 1 d . . . . .
C01E C 0.7397(4) 0.4299(4) 0.8887(2) 0.0514(13) Uani 1 1 d . . . . .
C01F C 0.6386(4) 0.5524(4) 0.6173(2) 0.0516(13) Uani 1 1 d . . . . .
C01G C 0.7092(4) 0.7839(4) 0.8452(2) 0.0538(14) Uani 1 1 d . . . . .
C01H C 0.3775(4) 0.2027(4) 0.6468(3) 0.0558(14) Uani 1 1 d . . . . .
N01I N 0.3587(4) 0.3282(4) 0.8092(2) 0.0674(14) Uani 1 1 d . . . . .
C01J C 0.5122(5) 0.4795(4) 0.9165(2) 0.0538(14) Uani 1 1 d . . . . .
C01K C 0.3988(4) 0.3588(4) 0.6800(2) 0.0537(14) Uani 1 1 d . . . . .
C01L C 1.1021(5) 0.5627(5) 0.9628(3) 0.0624(15) Uani 1 1 d . . . . .
C01M C 0.4617(4) 0.4467(4) 0.7127(3) 0.0563(15) Uani 1 1 d . . . . .
C01N C 0.5688(4) 0.7724(4) 0.7526(2) 0.0521(13) Uani 1 1 d . . . . .
H01N H 0.520977 0.767887 0.721124 0.062 Uiso 1 1 calc R . . . .
C01O C 0.4232(4) 0.4513(4) 0.9391(2) 0.0548(14) Uani 1 1 d . . . . .
H01O H 0.403842 0.391781 0.956672 0.066 Uiso 1 1 calc R . . . .
C01P C 0.4711(4) 0.5427(4) 0.7086(2) 0.0524(14) Uani 1 1 d . . . . .
H01P H 0.435665 0.570732 0.681864 0.063 Uiso 1 1 calc R . . . .
C01Q C 0.7642(4) 0.7940(4) 0.6802(3) 0.0546(14) Uani 1 1 d . . . . .
C01R C 0.5818(4) 0.3425(4) 0.9447(2) 0.0552(14) Uani 1 1 d . . . . .
H01R H 0.526540 0.312145 0.964166 0.066 Uiso 1 1 calc R . . . .
C01S C 0.5746(5) 0.3066(4) 0.5597(3) 0.0608(16) Uani 1 1 d . . . . .
C01T C 0.4202(4) 0.1201(4) 0.6433(2) 0.0550(14) Uani 1 1 d . . . . .
C01U C 0.6911(5) 0.8677(4) 0.8274(3) 0.0577(15) Uani 1 1 d . . . . .
H01U H 0.725627 0.928547 0.846447 0.069 Uiso 1 1 calc R . . . .
C01V C 0.3926(5) 0.5975(4) 0.9112(3) 0.0607(15) Uani 1 1 d . . . . .
H01V H 0.352456 0.639736 0.909734 0.073 Uiso 1 1 calc R . . . .
C01W C 0.7230(5) 0.6933(4) 0.6573(3) 0.0587(15) Uani 1 1 d . . . . .
C01X C 0.8036(5) 0.3437(4) 0.7255(2) 0.0559(14) Uani 1 1 d . . . . .
C01Y C 0.7706(4) 0.7720(4) 0.8951(3) 0.0551(14) Uani 1 1 d . . . . .
C01Z C 0.7409(5) 0.3474(4) 0.9157(2) 0.0546(14) Uani 1 1 d . . . . .
H01Z H 0.795673 0.322038 0.915093 0.066 Uiso 1 1 calc R . . . .
C020 C 0.3736(4) 0.0363(4) 0.6089(3) 0.0575(15) Uani 1 1 d . . . . .
H020 H 0.312472 0.029849 0.586038 0.069 Uiso 1 1 calc R . . . .
C021 C 0.8978(5) 0.3889(4) 0.7054(3) 0.0595(16) Uani 1 1 d . . . . .
C022 C 0.6607(5) 0.3031(4) 0.9434(3) 0.0583(15) Uani 1 1 d . . . . .
H022 H 0.658864 0.245559 0.961604 0.070 Uiso 1 1 calc R . . . .
C023 C 1.1136(5) 0.6907(4) 0.7208(3) 0.0564(15) Uani 1 1 d . . . . .
C024 C 0.6360(4) 0.6463(4) 0.6228(2) 0.0546(14) Uani 1 1 d . . . . .
H024 H 0.586188 0.672649 0.606535 0.066 Uiso 1 1 calc R . . . .
C025 C 0.2821(5) 0.1940(4) 0.6216(2) 0.0569(15) Uani 1 1 d . . . . .
H025 H 0.242657 0.134982 0.602086 0.068 Uiso 1 1 calc R . . . .
C026 C 0.4367(4) 0.2066(4) 0.8322(3) 0.0574(15) Uani 1 1 d . . . . .
C027 C 0.4179(5) -0.0374(4) 0.6087(3) 0.0654(17) Uani 1 1 d . . . . .
H027 H 0.387628 -0.094709 0.585559 0.078 Uiso 1 1 calc R . . . .
C028 C 0.6681(4) 0.2719(4) 0.7656(2) 0.0510(13) Uani 1 1 d . . . . .
C029 C 0.3502(5) 0.2443(4) 0.8328(3) 0.0612(15) Uani 1 1 d . . . . .
C02A C 0.6218(5) 0.8613(4) 0.7816(3) 0.0612(16) Uani 1 1 d . . . . .
H02A H 0.609454 0.918677 0.769231 0.073 Uiso 1 1 calc R . . . .
C02B C 0.9130(4) 0.4873(4) 0.8495(2) 0.0524(14) Uani 1 1 d . . . . .
H02B H 0.949336 0.446898 0.865340 0.063 Uiso 1 1 calc R . . . .
C02C C 0.4295(5) 0.3566(5) 0.5333(3) 0.0653(16) Uani 1 1 d . . . . .
H02C H 0.363286 0.343562 0.514840 0.078 Uiso 1 1 calc R . . . .
C02D C 0.8754(5) 0.7351(4) 0.9898(3) 0.0613(16) Uani 1 1 d . . . . .
H02D H 0.909780 0.720254 1.022558 0.074 Uiso 1 1 calc R . . . .
C02E C 1.0379(5) 0.5967(4) 0.7901(2) 0.0556(14) Uani 1 1 d . . . . .
C02F C 0.5743(4) 0.4642(4) 0.5873(3) 0.0563(15) Uani 1 1 d . . . . .
C02G C 0.8067(4) 0.6624(4) 0.9549(3) 0.0583(15) Uani 1 1 d . . . . .
H02G H 0.795316 0.597356 0.964742 0.070 Uiso 1 1 calc R . . . .
C02H C 0.4773(5) 0.4476(4) 0.5600(3) 0.0597(15) Uani 1 1 d . . . . .
H02H H 0.445069 0.496452 0.559668 0.072 Uiso 1 1 calc R . . . .
C02I C 0.3059(5) 0.3574(4) 0.6538(3) 0.0617(16) Uani 1 1 d . . . . .
H02I H 0.284324 0.413366 0.655440 0.074 Uiso 1 1 calc R . . . .
C02J C 0.8390(5) 0.8496(4) 0.9283(3) 0.0577(15) Uani 1 1 d . . . . .
H02J H 0.848436 0.914493 0.918591 0.069 Uiso 1 1 calc R . . . .
C02K C 0.6396(5) 0.2458(4) 0.5623(3) 0.0573(15) Uani 1 1 d . . . . .
C02L C 0.9315(5) 0.5220(4) 0.5807(3) 0.0630(16) Uani 1 1 d . . . . .
C02M C 0.9438(4) 0.5597(4) 0.8143(2) 0.0515(13) Uani 1 1 d . . . . .
C02N C 1.1653(5) 0.7830(4) 0.6369(3) 0.0600(15) Uani 1 1 d . . . . .
H02N H 1.230679 0.776159 0.642787 0.072 Uiso 1 1 calc R . . . .
C02O C 0.8920(5) 0.8300(4) 0.9752(3) 0.0635(16) Uani 1 1 d . . . . .
H02O H 0.939881 0.881420 0.997466 0.076 Uiso 1 1 calc R . . . .
C02P C 0.3618(5) 0.5101(4) 0.9362(3) 0.0592(15) Uani 1 1 d . . . . .
H02P H 0.299460 0.490954 0.951054 0.071 Uiso 1 1 calc R . . . .
C02Q C 0.9598(5) 0.9029(4) 0.7927(3) 0.0628(16) Uani 1 1 d . . . . .
C02R C 0.9641(5) 0.4802(4) 0.6318(3) 0.0605(16) Uani 1 1 d . . . . .
C02S C 0.6015(5) 0.1401(4) 0.8283(3) 0.0599(15) Uani 1 1 d . . . . .
H02S H 0.659201 0.119575 0.826457 0.072 Uiso 1 1 calc R . . . .
C02T C 0.4755(5) 0.2848(5) 0.5328(3) 0.0673(17) Uani 1 1 d . . . . .
H02T H 0.441571 0.222926 0.514900 0.081 Uiso 1 1 calc R . . . .
C02U C 0.7300(5) 0.8697(4) 0.6590(3) 0.0598(15) Uani 1 1 d . . . . .
H02U H 0.677424 0.858179 0.629267 0.072 Uiso 1 1 calc R . . . .
C02V C 1.0949(4) 0.7470(4) 0.6735(3) 0.0589(15) Uani 1 1 d . . . . .
C02W C 0.9966(5) 0.9814(4) 0.8331(3) 0.0678(17) Uani 1 1 d . . . . .
H02W H 0.971386 1.035141 0.830863 0.081 Uiso 1 1 calc R . . . .
C02X C 0.7914(5) 0.5236(4) 0.5207(3) 0.0617(16) Uani 1 1 d . . . . .
H02X H 0.720806 0.502025 0.510108 0.074 Uiso 1 1 calc R . . . .
C02Y C 0.6120(5) 0.1511(4) 0.5384(3) 0.0643(16) Uani 1 1 d . . . . .
H02Y H 0.545806 0.121594 0.520488 0.077 Uiso 1 1 calc R . . . .
C02Z C 1.2064(4) 0.6782(4) 0.7391(3) 0.0591(15) Uani 1 1 d . . . . .
H02Z H 1.263621 0.705782 0.720605 0.071 Uiso 1 1 calc R . . . .
C030 C 1.1295(5) 0.5831(4) 0.8110(3) 0.0637(16) Uani 1 1 d . . . . .
H030 H 1.133824 0.546059 0.842346 0.076 Uiso 1 1 calc R . . . .
C031 C 0.7708(4) 0.2897(4) 0.7706(2) 0.0540(14) Uani 1 1 d . . . . .
H031 H 0.811072 0.269445 0.798824 0.065 Uiso 1 1 calc R . . . .
C032 C 0.8794(5) 0.8978(4) 0.7471(3) 0.0631(16) Uani 1 1 d . . . . .
C033 C 1.2128(5) 0.6248(4) 0.7848(3) 0.0627(16) Uani 1 1 d . . . . .
H033 H 1.275568 0.616753 0.798358 0.075 Uiso 1 1 calc R . . . .
C034 C 0.7990(5) 0.2381(4) 0.5904(2) 0.0602(15) Uani 1 1 d . . . . .
H034 H 0.865002 0.266933 0.608733 0.072 Uiso 1 1 calc R . . . .
C035 C 0.5249(5) 0.0918(4) 0.8587(3) 0.0664(17) Uani 1 1 d . . . . .
H035 H 0.528996 0.036835 0.878137 0.080 Uiso 1 1 calc R . . . .
C036 C 0.8494(5) 0.9762(4) 0.7281(3) 0.0667(17) Uani 1 1 d . . . . .
H036 H 0.879088 1.038920 0.745866 0.080 Uiso 1 1 calc R . . . .
C037 C 0.2438(5) 0.2715(4) 0.6247(3) 0.0637(16) Uani 1 1 d . . . . .
H037 H 0.178226 0.266765 0.607753 0.076 Uiso 1 1 calc R . . . .
N038 N 0.6376(5) 0.7827(4) 1.0043(3) 0.0862(18) Uani 1 1 d . . . . .
C039 C 0.7769(5) 0.9616(5) 0.6836(3) 0.0704(18) Uani 1 1 d . . . . .
H039 H 0.758455 1.015050 0.669539 0.085 Uiso 1 1 calc R . . . .
C03A C 0.7751(6) 0.1453(4) 0.5669(3) 0.076(2) Uani 1 1 d . . . . .
H03A H 0.824398 0.112571 0.568982 0.091 Uiso 1 1 calc R . . . .
C03B C 0.9941(5) 0.3839(5) 0.7250(3) 0.0684(17) Uani 1 1 d . . . . .
H03B H 1.003378 0.349233 0.756701 0.082 Uiso 1 1 calc R . . . .
C03C C 1.0692(5) 0.9796(4) 0.8757(3) 0.0652(17) Uani 1 1 d . . . . .
H03C H 1.094505 1.032032 0.902767 0.078 Uiso 1 1 calc R . . . .
C03D C 1.1367(5) 0.8298(4) 0.5909(3) 0.0623(16) Uani 1 1 d . . . . .
H03D H 1.183217 0.855667 0.565403 0.075 Uiso 1 1 calc R . . . .
C03E C 1.1044(5) 0.9009(4) 0.8785(3) 0.0718(18) Uani 1 1 d . . . . .
H03E H 1.154686 0.897229 0.907045 0.086 Uiso 1 1 calc R . . . .
C03F C 0.4425(5) 0.1252(4) 0.8600(3) 0.0693(18) Uani 1 1 d . . . . .
H03F H 0.389222 0.092145 0.880105 0.083 Uiso 1 1 calc R . . . .
C03G C 1.0620(5) 0.8258(4) 0.8370(3) 0.0675(17) Uani 1 1 d . . . . .
H03G H 1.085577 0.771002 0.838809 0.081 Uiso 1 1 calc R . . . .
C03H C 1.0830(5) 0.6554(5) 0.9644(3) 0.0747(18) Uani 1 1 d . . . . .
H03H H 1.022905 0.651741 0.938892 0.112 Uiso 1 1 calc GR . . . .
H03N H 1.140879 0.705462 0.953312 0.112 Uiso 1 1 calc GR . . . .
H03V H 1.072434 0.671824 1.002105 0.112 Uiso 1 1 calc GR . . . .
C03I C 0.5055(5) -0.0262(5) 0.6423(3) 0.0715(18) Uani 1 1 d . . . . .
H03I H 0.536248 -0.076196 0.643486 0.086 Uiso 1 1 calc R . . . .
C03J C 0.9940(5) 0.5837(4) 0.5488(3) 0.0701(18) Uani 1 1 d . . . . .
H03J H 1.064628 0.603046 0.559231 0.084 Uiso 1 1 calc R . . . .
C03K C 1.0735(5) 0.4293(5) 0.6978(3) 0.0711(18) Uani 1 1 d . . . . .
H03K H 1.138726 0.427227 0.711374 0.085 Uiso 1 1 calc R . . . .
C03L C 0.6821(6) 0.1009(5) 0.5411(3) 0.076(2) Uani 1 1 d . . . . .
H03L H 0.664895 0.036832 0.525078 0.091 Uiso 1 1 calc R . . . .
C03M C 0.1972(5) 0.3251(5) 0.8354(3) 0.0703(18) Uani 1 1 d . . . . .
H03M H 0.145768 0.355123 0.835525 0.084 Uiso 1 1 calc R . . . .
C03N C 0.6384(5) 0.8577(5) 0.9917(3) 0.0717(18) Uani 1 1 d . . . . .
C03O C 0.9767(6) 0.8021(5) 0.6212(3) 0.0751(19) Uani 1 1 d . . . . .
H03O H 0.911026 0.808379 0.615815 0.090 Uiso 1 1 calc R . . . .
C03P C 0.9558(6) 0.6179(5) 0.5020(3) 0.0761(19) Uani 1 1 d . . . . .
H03P H 0.998562 0.662071 0.480286 0.091 Uiso 1 1 calc R . . . .
C03Q C 0.2844(5) 0.3670(5) 0.8111(3) 0.0756(19) Uani 1 1 d . . . . .
H03Q H 0.291301 0.427153 0.794819 0.091 Uiso 1 1 calc R . . . .
C03R C 0.8533(5) 0.5857(4) 0.4876(3) 0.0666(17) Uani 1 1 d . . . . .
H03R H 0.824591 0.606158 0.454761 0.080 Uiso 1 1 calc R . . . .
C03S C 0.2654(6) 0.1997(5) 0.8581(3) 0.087(2) Uani 1 1 d . . . . .
H03S H 0.260687 0.140505 0.875121 0.105 Uiso 1 1 calc R . . . .
C03T C 1.0609(5) 0.4789(5) 0.6502(3) 0.0679(17) Uani 1 1 d . . . . .
H03T H 1.116373 0.510539 0.631191 0.081 Uiso 1 1 calc R . . . .
C03U C 0.5489(5) 0.0592(4) 0.6745(3) 0.075(2) Uani 1 1 d . . . . .
H03U H 0.611388 0.067401 0.696382 0.090 Uiso 1 1 calc R . . . .
B03V B 0.3390(5) 0.6647(5) 0.5941(3) 0.0549(17) Uani 1 1 d . . . . .
C03W C 1.0405(5) 0.8380(5) 0.5828(3) 0.0687(18) Uani 1 1 d . . . . .
H03W H 1.019584 0.867934 0.551427 0.082 Uiso 1 1 calc R . . . .
C03X C 0.1890(5) 0.2389(5) 0.8589(3) 0.084(2) Uani 1 1 d . . . . .
H03X H 0.130729 0.206721 0.875600 0.101 Uiso 1 1 calc R . . . .
B03Y B 0.8090(5) 0.9081(5) 0.5183(3) 0.0614(18) Uani 1 1 d . . . . .
B03Z B 0.8787(6) 0.1544(5) 0.8973(3) 0.066(2) Uani 1 1 d . . . . .
C040 C 0.6404(6) 0.9539(5) 0.9739(4) 0.094(2) Uani 1 1 d . . . . .
H04A H 0.596126 0.947293 0.939153 0.141 Uiso 1 1 calc GR . . . .
H04B H 0.709256 0.990879 0.968342 0.141 Uiso 1 1 calc GR . . . .
H04C H 0.617249 0.987819 1.002467 0.141 Uiso 1 1 calc GR . . . .
B041 B 1.3612(6) 0.8412(6) 0.9063(4) 0.075(2) Uani 1 1 d . . . . .
N042 N 1.2047(8) 1.0026(13) 0.7496(6) 0.224(8) Uani 1 1 d . . . . .
C043 C 1.2650(11) 0.9699(9) 0.7527(4) 0.130(5) Uani 1 1 d . . . . .
C044 C 1.3570(10) 0.9298(8) 0.7554(5) 0.150(5) Uani 1 1 d . . . . .
H04D H 1.352136 0.890118 0.721415 0.225 Uiso 1 1 calc GR . . . .
H04E H 1.356984 0.890209 0.787441 0.225 Uiso 1 1 calc GR . . . .
H04F H 1.419461 0.984030 0.758858 0.225 Uiso 1 1 calc GR . . . .
N045 N 0.9922(7) 1.1963(7) 0.6531(7) 0.224(7) Uani 1 1 d . . . . .
C046 C 1.0548(8) 1.0511(7) 0.6496(5) 0.133(4) Uani 1 1 d . . . . .
H04G H 1.091776 1.056285 0.617320 0.199 Uiso 1 1 calc GR . . . .
H04H H 0.996323 0.992801 0.644588 0.199 Uiso 1 1 calc GR . . . .
H04I H 1.098866 1.047206 0.682963 0.199 Uiso 1 1 calc GR . . . .
C047 C 1.0225(8) 1.1329(8) 0.6553(7) 0.178(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00C 1.886(4) . ?
Fe01 N00K 1.997(5) . ?
Fe01 N00N 1.888(4) . ?
Fe01 N00P 1.977(5) . ?
Fe01 N00S 2.017(5) . ?
Fe01 N00X 1.983(5) . ?
Fe02 N00L 2.001(4) . ?
Fe02 N00M 1.967(6) . ?
Fe02 N00U 1.887(5) . ?
Fe02 N00Y 2.011(5) . ?
Fe02 N00Z 1.947(5) . ?
Fe02 N012 1.909(5) . ?
Fe03 N00O 2.102(5) . ?
Fe03 N00Q 2.113(5) . ?
Fe03 N00W 2.147(5) . ?
Fe03 N011 2.151(5) . ?
Fe03 N013 2.282(5) . ?
Fe03 N014 2.332(5) . ?
F004 B03Y 1.407(8) . ?
F005 B03Y 1.406(8) . ?
F006 B03V 1.409(8) . ?
F007 B03V 1.371(7) . ?
F008 B03Y 1.389(8) . ?
F009 B03Z 1.385(8) . ?
F00A B03Y 1.365(8) . ?
F00B B03V 1.374(8) . ?
N00C C01C 1.375(7) . ?
N00C C01E 1.352(7) . ?
F00D B041 1.394(10) . ?
F00E B03Z 1.370(8) . ?
F00F B041 1.384(9) . ?
F00G B03Z 1.414(9) . ?
F00H B03Z 1.365(9) . ?
F00I B03V 1.380(8) . ?
F00J B041 1.341(9) . ?
N00K C019 1.369(7) . ?
N00K C01J 1.384(7) . ?
N00L N00W 1.363(6) . ?
N00L C01F 1.391(7) . ?
N00M C02L 1.359(8) . ?
N00M C02X 1.362(8) . ?
N00N C01B 1.363(7) . ?
N00N C01G 1.355(7) . ?
N00O C023 1.357(7) . ?
N00O C02E 1.342(7) . ?
N00P N00V 1.338(6) . ?
N00P C01A 1.368(7) . ?
N00Q C01Q 1.327(7) . ?
N00Q C032 1.357(7) . ?
N00R C01H 1.355(7) . ?
N00R C01K 1.345(7) . ?
N00S N011 1.364(7) . ?
N00S C01D 1.369(7) . ?
N00T N00Z 1.356(7) . ?
N00T C028 1.351(7) . ?
N00U C021 1.380(7) . ?
N00U C02R 1.339(8) . ?
N00V C01M 1.386(7) . ?
N00W C01W 1.373(7) . ?
N00X C01Y 1.365(7) . ?
N00X C02G 1.334(7) . ?
N00Y C02K 1.377(8) . ?
N00Y C034 1.327(7) . ?
N00Z C01X 1.370(7) . ?
N010 C018 1.324(7) . ?
N010 C026 1.373(8) . ?
N011 C02M 1.386(7) . ?
N012 C01S 1.363(7) . ?
N012 C02F 1.355(7) . ?
N013 C02V 1.350(7) . ?
N013 C03O 1.362(8) . ?
N014 C02Q 1.348(7) . ?
N014 C03G 1.307(8) . ?
N015 C01L 1.143(7) . ?
N016 C01T 1.356(7) . ?
N016 C03U 1.341(7) . ?
F017 B041 1.401(10) . ?
C018 C028 1.486(8) . ?
C018 C02S 1.410(8) . ?
C019 C01V 1.372(8) . ?
C01A C01B 1.458(7) . ?
C01A C01P 1.395(8) . ?
C01B C01N 1.406(7) . ?
C01C C01J 1.452(8) . ?
C01C C01R 1.383(7) . ?
C01D C01E 1.458(8) . ?
C01D C02B 1.383(8) . ?
C01E C01Z 1.382(7) . ?
C01F C024 1.378(7) . ?
C01F C02F 1.451(8) . ?
C01G C01U 1.387(7) . ?
C01G C01Y 1.455(8) . ?
C01H C01T 1.497(8) . ?
C01H C025 1.381(8) . ?
N01I C029 1.335(7) . ?
N01I C03Q 1.333(8) . ?
C01J C01O 1.373(8) . ?
C01K C01M 1.472(8) . ?
C01K C02I 1.385(8) . ?
C01L C03H 1.450(9) . ?
C01M C01P 1.366(7) . ?
C01N C02A 1.407(8) . ?
C01O C02P 1.382(8) . ?
C01Q C01W 1.469(8) . ?
C01Q C02U 1.413(8) . ?
C01R C022 1.395(8) . ?
C01S C02K 1.447(8) . ?
C01S C02T 1.414(9) . ?
C01T C020 1.401(8) . ?
C01U C02A 1.381(8) . ?
C01V C02P 1.388(8) . ?
C01W C024 1.384(8) . ?
C01X C021 1.433(9) . ?
C01X C031 1.400(8) . ?
C01Y C02J 1.409(8) . ?
C01Z C022 1.371(9) . ?
C020 C027 1.391(8) . ?
C021 C03B 1.409(9) . ?
C023 C02V 1.472(8) . ?
C023 C02Z 1.398(8) . ?
C025 C037 1.391(8) . ?
C026 C029 1.479(8) . ?
C026 C03F 1.393(8) . ?
C027 C03I 1.367(9) . ?
C028 C031 1.380(8) . ?
C029 C03S 1.387(9) . ?
C02B C02M 1.369(8) . ?
C02C C02H 1.396(8) . ?
C02C C02T 1.382(9) . ?
C02D C02G 1.390(8) . ?
C02D C02O 1.388(8) . ?
C02E C02M 1.462(8) . ?
C02E C030 1.404(8) . ?
C02F C02H 1.399(8) . ?
C02I C037 1.410(8) . ?
C02J C02O 1.376(8) . ?
C02K C02Y 1.403(8) . ?
C02L C02R 1.485(9) . ?
C02L C03J 1.370(9) . ?
C02N C02V 1.395(9) . ?
C02N C03D 1.405(8) . ?
C02Q C02W 1.419(8) . ?
C02Q C032 1.479(9) . ?
C02R C03T 1.392(9) . ?
C02S C035 1.390(9) . ?
C02U C039 1.385(9) . ?
C02W C03C 1.380(9) . ?
C02X C03R 1.389(9) . ?
C02Y C03L 1.389(9) . ?
C02Z C033 1.380(8) . ?
C030 C033 1.376(9) . ?
C032 C036 1.399(8) . ?
C034 C03A 1.379(8) . ?
C035 C03F 1.388(9) . ?
C036 C039 1.370(9) . ?
N038 C03N 1.135(8) . ?
C03A C03L 1.346(10) . ?
C03B C03K 1.360(10) . ?
C03C C03E 1.376(8) . ?
C03D C03W 1.386(9) . ?
C03E C03G 1.411(9) . ?
C03I C03U 1.384(9) . ?
C03J C03P 1.375(10) . ?
C03K C03T 1.402(9) . ?
C03M C03Q 1.393(9) . ?
C03M C03X 1.367(9) . ?
C03N C040 1.464(9) . ?
C03O C03W 1.366(9) . ?
C03P C03R 1.376(10) . ?
C03S C03X 1.361(9) . ?
N042 C043 1.086(19) . ?
C043 C044 1.567(18) . ?
N045 C047 1.124(12) . ?
C046 C047 1.402(13) . ?

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
N00C Fe01 N00K 80.07(19) . . ?
N00C Fe01 N00N 174.4(2) . . ?
N00C Fe01 N00P 100.95(19) . . ?
N00C Fe01 N00S 79.47(19) . . ?
N00C Fe01 N00X 98.48(19) . . ?
N00K Fe01 N00S 159.53(19) . . ?
N00N Fe01 N00K 94.46(19) . . ?
N00N Fe01 N00P 79.99(19) . . ?
N00N Fe01 N00S 106.0(2) . . ?
N00N Fe01 N00X 80.66(19) . . ?
N00P Fe01 N00K 88.50(19) . . ?
N00P Fe01 N00S 96.17(19) . . ?
N00P Fe01 N00X 160.57(18) . . ?
N00X Fe01 N00K 94.75(18) . . ?
N00X Fe01 N00S 87.46(19) . . ?
N00L Fe02 N00Y 161.1(2) . . ?
N00M Fe02 N00L 87.02(19) . . ?
N00M Fe02 N00Y 94.94(19) . . ?
N00U Fe02 N00L 104.6(2) . . ?
N00U Fe02 N00M 80.1(2) . . ?
N00U Fe02 N00Y 94.3(2) . . ?
N00U Fe02 N00Z 80.1(2) . . ?
N00U Fe02 N012 174.7(2) . . ?
N00Z Fe02 N00L 96.08(19) . . ?
N00Z Fe02 N00M 160.1(2) . . ?
N00Z Fe02 N00Y 88.49(19) . . ?
N012 Fe02 N00L 80.67(19) . . ?
N012 Fe02 N00M 99.3(2) . . ?
N012 Fe02 N00Y 80.4(2) . . ?
N012 Fe02 N00Z 100.6(2) . . ?
N00O Fe03 N00Q 150.94(19) . . ?
N00O Fe03 N00W 124.10(17) . . ?
N00O Fe03 N011 77.82(18) . . ?
N00O Fe03 N013 72.43(18) . . ?
N00O Fe03 N014 85.16(17) . . ?
N00Q Fe03 N00W 77.41(18) . . ?
N00Q Fe03 N011 119.91(19) . . ?
N00Q Fe03 N013 89.31(19) . . ?
N00Q Fe03 N014 72.64(19) . . ?
N00W Fe03 N011 101.71(17) . . ?
N00W Fe03 N013 91.16(18) . . ?
N00W Fe03 N014 149.89(17) . . ?
N011 Fe03 N013 149.86(18) . . ?
N011 Fe03 N014 90.60(18) . . ?
N013 Fe03 N014 91.59(19) . . ?
C01C N00C Fe01 119.7(4) . . ?
C01E N00C Fe01 121.3(4) . . ?
C01E N00C C01C 119.0(5) . . ?
C019 N00K Fe01 128.1(4) . . ?
C019 N00K C01J 116.4(5) . . ?
C01J N00K Fe01 115.2(4) . . ?
N00W N00L Fe02 138.5(4) . . ?
N00W N00L C01F 107.1(4) . . ?
C01F N00L Fe02 112.6(3) . . ?
C02L N00M Fe02 115.7(4) . . ?
C02L N00M C02X 117.6(6) . . ?
C02X N00M Fe02 126.5(4) . . ?
C01B N00N Fe01 119.3(4) . . ?
C01G N00N Fe01 119.9(4) . . ?
C01G N00N C01B 120.1(5) . . ?
C023 N00O Fe03 121.3(4) . . ?
C02E N00O Fe03 117.0(4) . . ?
C02E N00O C023 119.9(5) . . ?
N00V N00P Fe01 138.7(4) . . ?
N00V N00P C01A 105.4(4) . . ?
C01A N00P Fe01 115.3(3) . . ?
C01Q N00Q Fe03 116.2(4) . . ?
C01Q N00Q C032 119.8(5) . . ?
C032 N00Q Fe03 121.6(4) . . ?
C01K N00R C01H 117.6(5) . . ?
N011 N00S Fe01 138.6(3) . . ?
N011 N00S C01D 106.4(4) . . ?
C01D N00S Fe01 113.3(4) . . ?
C028 N00T N00Z 112.3(5) . . ?
C021 N00U Fe02 118.7(4) . . ?
C02R N00U Fe02 120.5(4) . . ?
C02R N00U C021 120.0(5) . . ?
N00P N00V C01M 111.0(4) . . ?
N00L N00W Fe03 139.9(4) . . ?
N00L N00W C01W 107.1(5) . . ?
C01W N00W Fe03 112.6(4) . . ?
C01Y N00X Fe01 113.8(4) . . ?
C02G N00X Fe01 128.4(4) . . ?
C02G N00X C01Y 117.7(5) . . ?
C02K N00Y Fe02 113.4(4) . . ?
C034 N00Y Fe02 129.3(4) . . ?
C034 N00Y C02K 117.1(5) . . ?
N00T N00Z Fe02 139.0(4) . . ?
N00T N00Z C01X 104.6(5) . . ?
C01X N00Z Fe02 115.9(4) . . ?
C018 N010 C026 118.5(5) . . ?
N00S N011 Fe03 139.9(4) . . ?
N00S N011 C02M 107.3(4) . . ?
C02M N011 Fe03 111.6(4) . . ?
C01S N012 Fe02 119.1(4) . . ?
C02F N012 Fe02 119.4(4) . . ?
C02F N012 C01S 121.5(5) . . ?
C02V N013 Fe03 115.3(4) . . ?
C02V N013 C03O 118.2(6) . . ?
C03O N013 Fe03 126.5(4) . . ?
C02Q N014 Fe03 113.8(4) . . ?
C03G N014 Fe03 127.8(4) . . ?
C03G N014 C02Q 117.9(5) . . ?
C03U N016 C01T 117.9(5) . . ?
N010 C018 C028 116.8(5) . . ?
N010 C018 C02S 124.3(5) . . ?
C02S C018 C028 118.9(5) . . ?
N00K C019 C01V 123.0(6) . . ?
N00P C01A C01B 112.6(5) . . ?
N00P C01A C01P 110.7(5) . . ?
C01P C01A C01B 136.7(5) . . ?
N00N C01B C01A 111.6(5) . . ?
N00N C01B C01N 122.5(5) . . ?
C01N C01B C01A 125.9(5) . . ?
N00C C01C C01J 112.2(5) . . ?
N00C C01C C01R 120.1(5) . . ?
C01R C01C C01J 127.7(5) . . ?
N00S C01D C01E 114.2(5) . . ?
N00S C01D C02B 111.7(5) . . ?
C02B C01D C01E 134.0(5) . . ?
N00C C01E C01D 110.4(5) . . ?
N00C C01E C01Z 122.9(5) . . ?
C01Z C01E C01D 126.7(5) . . ?
N00L C01F C02F 114.4(5) . . ?
C024 C01F N00L 110.5(5) . . ?
C024 C01F C02F 135.0(5) . . ?
N00N C01G C01U 120.8(5) . . ?
N00N C01G C01Y 110.6(5) . . ?
C01U C01G C01Y 128.2(5) . . ?
N00R C01H C01T 116.8(5) . . ?
N00R C01H C025 122.6(5) . . ?
C025 C01H C01T 120.6(5) . . ?
C03Q N01I C029 118.1(6) . . ?
N00K C01J C01C 112.3(5) . . ?
C01O C01J N00K 122.5(5) . . ?
C01O C01J C01C 125.2(5) . . ?
N00R C01K C01M 117.7(5) . . ?
N00R C01K C02I 123.3(5) . . ?
C02I C01K C01M 118.9(5) . . ?
N015 C01L C03H 177.7(7) . . ?
N00V C01M C01K 119.7(5) . . ?
C01P C01M N00V 107.4(5) . . ?
C01P C01M C01K 132.9(6) . . ?
C01B C01N C02A 115.5(6) . . ?
C01J C01O C02P 119.5(5) . . ?
C01M C01P C01A 105.5(5) . . ?
N00Q C01Q C01W 114.4(5) . . ?
N00Q C01Q C02U 122.7(5) . . ?
C02U C01Q C01W 122.8(6) . . ?
C01C C01R C022 119.7(6) . . ?
N012 C01S C02K 112.0(5) . . ?
N012 C01S C02T 120.0(6) . . ?
C02T C01S C02K 128.0(5) . . ?
N016 C01T C01H 115.6(5) . . ?
N016 C01T C020 121.4(5) . . ?
C020 C01T C01H 123.0(5) . . ?
C02A C01U C01G 118.8(5) . . ?
C019 C01V C02P 119.4(5) . . ?
N00W C01W C01Q 117.1(5) . . ?
N00W C01W C024 111.3(5) . . ?
C024 C01W C01Q 131.6(5) . . ?
N00Z C01X C021 113.0(5) . . ?
N00Z C01X C031 110.2(5) . . ?
C031 C01X C021 136.8(6) . . ?
N00X C01Y C01G 114.7(5) . . ?
N00X C01Y C02J 121.4(5) . . ?
C02J C01Y C01G 123.9(5) . . ?
C022 C01Z C01E 118.2(5) . . ?
C027 C020 C01T 119.2(6) . . ?
N00U C021 C01X 111.2(5) . . ?
N00U C021 C03B 119.7(6) . . ?
C03B C021 C01X 128.9(6) . . ?
C01Z C022 C01R 120.1(5) . . ?
N00O C023 C02V 113.9(5) . . ?
N00O C023 C02Z 121.1(5) . . ?
C02Z C023 C02V 125.0(6) . . ?
C01F C024 C01W 103.9(5) . . ?
C01H C025 C037 120.0(5) . . ?
N010 C026 C029 117.4(5) . . ?
N010 C026 C03F 120.2(5) . . ?
C03F C026 C029 122.4(6) . . ?
C03I C027 C020 119.0(6) . . ?
N00T C028 C018 120.4(5) . . ?
N00T C028 C031 107.1(5) . . ?
C031 C028 C018 132.5(6) . . ?
N01I C029 C026 116.2(5) . . ?
N01I C029 C03S 120.1(6) . . ?
C03S C029 C026 123.6(6) . . ?
C01U C02A C01N 122.2(5) . . ?
C02M C02B C01D 103.7(5) . . ?
C02T C02C C02H 122.0(6) . . ?
C02O C02D C02G 117.7(6) . . ?
N00O C02E C02M 113.7(5) . . ?
N00O C02E C030 121.5(6) . . ?
C030 C02E C02M 124.7(6) . . ?
N012 C02F C01F 111.6(5) . . ?
N012 C02F C02H 120.9(5) . . ?
C02H C02F C01F 127.6(5) . . ?
N00X C02G C02D 124.2(6) . . ?
C02C C02H C02F 117.6(6) . . ?
C01K C02I C037 118.8(5) . . ?
C02O C02J C01Y 119.0(6) . . ?
N00Y C02K C01S 114.6(5) . . ?
N00Y C02K C02Y 121.0(6) . . ?
C02Y C02K C01S 124.4(6) . . ?
N00M C02L C02R 112.4(6) . . ?
N00M C02L C03J 122.0(7) . . ?
C03J C02L C02R 125.6(7) . . ?
N011 C02M C02E 117.8(5) . . ?
C02B C02M N011 110.7(5) . . ?
C02B C02M C02E 131.4(5) . . ?
C02V C02N C03D 118.1(6) . . ?
C02J C02O C02D 119.9(6) . . ?
C01O C02P C01V 119.1(6) . . ?
N014 C02Q C02W 120.6(6) . . ?
N014 C02Q C032 116.1(5) . . ?
C02W C02Q C032 123.2(5) . . ?
N00U C02R C02L 110.5(5) . . ?
N00U C02R C03T 122.3(6) . . ?
C03T C02R C02L 127.1(6) . . ?
C035 C02S C018 117.3(6) . . ?
C02C C02T C01S 117.9(6) . . ?
C039 C02U C01Q 116.8(6) . . ?
N013 C02V C023 114.9(6) . . ?
N013 C02V C02N 122.1(6) . . ?
C02N C02V C023 122.9(5) . . ?
C03C C02W C02Q 119.9(6) . . ?
N00M C02X C03R 121.4(6) . . ?
C03L C02Y C02K 119.6(6) . . ?
C033 C02Z C023 118.4(6) . . ?
C033 C030 C02E 118.2(6) . . ?
C028 C031 C01X 105.7(5) . . ?
N00Q C032 C02Q 113.9(5) . . ?
N00Q C032 C036 120.5(6) . . ?
C036 C032 C02Q 125.6(6) . . ?
C030 C033 C02Z 120.9(6) . . ?
N00Y C034 C03A 123.7(6) . . ?
C03F C035 C02S 118.8(6) . . ?
C039 C036 C032 119.3(6) . . ?
C025 C037 C02I 117.6(6) . . ?
C036 C039 C02U 120.8(6) . . ?
C03L C03A C034 120.4(7) . . ?
C03K C03B C021 119.2(7) . . ?
C03E C03C C02W 119.2(6) . . ?
C03W C03D C02N 119.9(6) . . ?
C03C C03E C03G 116.7(6) . . ?
C035 C03F C026 120.9(7) . . ?
N014 C03G C03E 125.6(6) . . ?
C027 C03I C03U 119.0(6) . . ?
C02L C03J C03P 120.8(7) . . ?
C03B C03K C03T 121.3(7) . . ?
C03A C03L C02Y 118.4(6) . . ?
C03X C03M C03Q 116.9(6) . . ?
N038 C03N C040 178.5(8) . . ?
N013 C03O C03W 123.4(7) . . ?
C03J C03P C03R 117.6(7) . . ?
N01I C03Q C03M 124.3(6) . . ?
C03P C03R C02X 120.5(7) . . ?
C03X C03S C029 121.4(7) . . ?
C02R C03T C03K 117.4(6) . . ?
N016 C03U C03I 123.4(6) . . ?
F007 B03V F006 111.0(5) . . ?
F007 B03V F00B 110.5(6) . . ?
F007 B03V F00I 110.9(6) . . ?
F00B B03V F006 111.5(6) . . ?
F00B B03V F00I 107.0(5) . . ?
F00I B03V F006 105.9(5) . . ?
C03O C03W C03D 118.3(6) . . ?
C03S C03X C03M 119.1(7) . . ?
F005 B03Y F004 108.1(5) . . ?
F008 B03Y F004 109.3(6) . . ?
F008 B03Y F005 107.6(5) . . ?
F00A B03Y F004 110.4(5) . . ?
F00A B03Y F005 110.7(6) . . ?
F00A B03Y F008 110.7(5) . . ?
F009 B03Z F00G 108.3(6) . . ?
F00E B03Z F009 109.1(5) . . ?
F00E B03Z F00G 110.9(7) . . ?
F00H B03Z F009 111.5(6) . . ?
F00H B03Z F00E 110.5(6) . . ?
F00H B03Z F00G 106.5(5) . . ?
F00D B041 F017 107.0(6) . . ?
F00F B041 F00D 110.0(7) . . ?
F00F B041 F017 106.9(7) . . ?
F00J B041 F00D 112.9(7) . . ?
F00J B041 F00F 111.6(7) . . ?
F00J B041 F017 108.2(7) . . ?
N042 C043 C044 175.6(16) . . ?
N045 C047 C046 171(2) . . ?

_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_TR_2017_Fe3_390nm_05mj_off1
_database_code_depnum_ccdc_archive 'CCDC 1942213'
loop_
_audit_author_name
_audit_author_address
'jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_05mj_off1 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_TR_2017_Fe3_390nm_05mj_off1 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.364 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_off1 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.92 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 03:56 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe2.90 N28'
_chemical_formula_weight         2177.07
_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 0.0052 0.0023 '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 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0546(4)
_cell_length_b                   14.5151(4)
_cell_length_c                   24.3279(6)
_cell_angle_alpha                91.319(2)
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                107.594(2)
_cell_volume                     4695.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3640
_diffrn_reflns_av_unetI/netI     0.7650
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            146774
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.462
_diffrn_reflns_theta_min         0.939
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.830
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8078
_reflns_number_total             17635
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0087(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3234
_refine_ls_R_factor_gt           0.0864
_refine_ls_restrained_S_all      0.938
_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)+(0.1501P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.66577(6) 0.58181(5) 0.85164(3) 0.0500(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75266(6) 0.42055(6) 0.62469(4) 0.0531(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90293(6) 0.69655(6) 0.73369(4) 0.0467(3) Uani 0.9 1 d . . P . .
F004 F 0.8672(3) 0.9516(2) 0.56837(14) 0.0674(9) Uani 1 1 d . . . . .
F005 F 0.8321(3) 0.9748(2) 0.47710(15) 0.0714(10) Uani 1 1 d . . . . .
F006 F 0.3850(3) 0.7320(3) 0.63889(17) 0.0806(11) Uani 1 1 d . . . . .
F007 F 0.2787(3) 0.6996(3) 0.55812(16) 0.0810(11) Uani 1 1 d . . . . .
F008 F 0.7073(3) 0.8886(3) 0.52410(17) 0.0788(11) Uani 1 1 d . . . . .
F009 F 0.8312(3) 0.1061(3) 0.84715(17) 0.0867(13) Uani 1 1 d . . . . .
F00A F 0.8305(3) 0.8256(3) 0.50407(17) 0.0866(13) Uani 1 1 d . . . . .
F00B F 0.4098(3) 0.6402(3) 0.56702(17) 0.0876(12) Uani 1 1 d . . . . .
N00C N 0.6637(3) 0.4682(3) 0.88863(18) 0.0464(10) Uani 1 1 d . . . . .
F00D F 1.4251(3) 0.8246(3) 0.87038(18) 0.0929(13) Uani 1 1 d . . . . .
F00E F 0.9448(4) 0.1090(3) 0.92064(17) 0.0967(15) Uani 1 1 d . . . . .
F00F F 1.2707(3) 0.7657(3) 0.9001(2) 0.0923(13) Uani 1 1 d . . . . .
F00G F 0.8039(4) 0.1531(3) 0.9316(2) 0.0946(13) Uani 1 1 d . . . . .
F00H F 0.9288(3) 0.2496(3) 0.8913(2) 0.0945(13) Uani 1 1 d . . . . .
F00I F 0.2821(3) 0.5825(3) 0.61716(19) 0.0889(12) Uani 1 1 d . . . . .
F00J F 1.3459(3) 0.9271(3) 0.90063(19) 0.0894(13) Uani 1 1 d . . . . .
N00K N 0.5433(3) 0.5644(3) 0.88982(19) 0.0493(11) Uani 1 1 d . . . . .
N00L N 0.7256(4) 0.5432(3) 0.6461(2) 0.0550(12) Uani 1 1 d . . . . .
N00M N 0.8300(4) 0.4933(3) 0.5682(2) 0.0586(13) Uani 1 1 d . . . . .
N00N N 0.6596(3) 0.6968(3) 0.81887(19) 0.0469(11) Uani 1 1 d . . . . .
N00O N 1.0320(4) 0.6501(3) 0.7462(2) 0.0525(12) Uani 1 1 d . . . . .
N00P N 0.5766(3) 0.5266(3) 0.78264(19) 0.0490(11) Uani 1 1 d . . . . .
N00Q N 0.8356(4) 0.8075(3) 0.7226(2) 0.0581(13) Uani 1 1 d . . . . .
N00R N 0.4362(3) 0.2846(3) 0.6757(2) 0.0523(11) Uani 1 1 d . . . . .
N00S N 0.7902(4) 0.5582(3) 0.8286(2) 0.0536(12) Uani 1 1 d . . . . .
N00T N 0.6411(4) 0.3135(3) 0.7197(2) 0.0549(12) Uani 1 1 d . . . . .
H00T H 0.579193 0.312140 0.708039 0.066 Uiso 1 1 calc R . . . .
N00U N 0.8852(3) 0.4365(3) 0.6583(2) 0.0528(12) Uani 1 1 d . . . . .
N00V N 0.5266(3) 0.4393(3) 0.75755(19) 0.0499(11) Uani 1 1 d . . . . .
H00V H 0.534726 0.384393 0.768332 0.060 Uiso 1 1 calc R . . . .
N00W N 0.7777(4) 0.6310(3) 0.6721(2) 0.0523(11) Uani 1 1 d . . . . .
N00X N 0.7561(4) 0.6784(3) 0.9082(2) 0.0533(12) Uani 1 1 d . . . . .
N00Y N 0.7347(4) 0.2892(3) 0.5887(2) 0.0568(12) Uani 1 1 d . . . . .
N00Z N 0.7231(4) 0.3579(3) 0.6939(2) 0.0577(13) Uani 1 1 d . . . . .
N010 N 0.5125(4) 0.2545(3) 0.8025(2) 0.0570(12) Uani 1 1 d . . . . .
N011 N 0.8689(3) 0.6027(3) 0.8004(2) 0.0529(12) Uani 1 1 d . . . . .
N012 N 0.6206(3) 0.3945(3) 0.5873(2) 0.0538(12) Uani 1 1 d . . . . .
N013 N 1.0028(4) 0.7578(3) 0.6664(2) 0.0616(13) Uani 1 1 d . . . . .
N014 N 0.9934(4) 0.8248(3) 0.7962(2) 0.0613(13) Uani 1 1 d . . . . .
N015 N 1.1157(4) 0.4894(4) 0.9604(2) 0.0709(15) Uani 1 1 d . . . . .
N016 N 0.5082(4) 0.1308(4) 0.6761(2) 0.0656(14) Uani 1 1 d . . . . .
F017 F 1.4073(4) 0.8403(4) 0.9607(2) 0.1050(15) Uani 1 1 d . . . . .
C018 C 0.5915(4) 0.2212(4) 0.8002(2) 0.0504(14) Uani 1 1 d . . . . .
C019 C 0.4823(5) 0.6223(4) 0.8885(3) 0.0564(15) Uani 1 1 d . . . . .
H019 H 0.502685 0.682229 0.871499 0.068 Uiso 1 1 calc R . . . .
C01A C 0.5429(4) 0.5900(4) 0.7520(2) 0.0471(13) Uani 1 1 d . . . . .
C01B C 0.5909(5) 0.6912(4) 0.7733(2) 0.0534(14) Uani 1 1 d . . . . .
C01C C 0.5865(4) 0.4256(4) 0.9181(2) 0.0524(14) Uani 1 1 d . . . . .
C01D C 0.8164(4) 0.4872(4) 0.8569(2) 0.0518(14) Uani 1 1 d . . . . .
C01E C 0.7399(5) 0.4299(4) 0.8883(2) 0.0541(14) Uani 1 1 d . . . . .
C01F C 0.6393(4) 0.5530(4) 0.6172(2) 0.0512(14) Uani 1 1 d . . . . .
C01G C 0.7089(4) 0.7841(4) 0.8456(2) 0.0516(14) Uani 1 1 d . . . . .
C01H C 0.3769(4) 0.2024(4) 0.6472(3) 0.0541(14) Uani 1 1 d . . . . .
N01I N 0.3577(5) 0.3282(4) 0.8093(2) 0.0717(15) Uani 1 1 d . . . . .
C01J C 0.5126(5) 0.4801(4) 0.9164(2) 0.0517(14) Uani 1 1 d . . . . .
C01K C 0.3991(4) 0.3598(4) 0.6797(2) 0.0543(14) Uani 1 1 d . . . . .
C01L C 1.1022(5) 0.5626(5) 0.9633(3) 0.0609(15) Uani 1 1 d . . . . .
C01M C 0.4614(4) 0.4468(4) 0.7129(3) 0.0528(14) Uani 1 1 d . . . . .
C01N C 0.5687(5) 0.7725(4) 0.7525(3) 0.0568(15) Uani 1 1 d . . . . .
H01N H 0.521242 0.767960 0.720899 0.068 Uiso 1 1 calc R . . . .
C01O C 0.4224(5) 0.4506(4) 0.9395(2) 0.0561(15) Uani 1 1 d . . . . .
H01O H 0.403356 0.391147 0.957153 0.067 Uiso 1 1 calc R . . . .
C01P C 0.4720(4) 0.5431(4) 0.7083(2) 0.0523(14) Uani 1 1 d . . . . .
H01P H 0.438089 0.571512 0.681028 0.063 Uiso 1 1 calc R . . . .
C01Q C 0.7631(5) 0.7938(4) 0.6798(3) 0.0553(14) Uani 1 1 d . . . . .
C01R C 0.5816(5) 0.3418(4) 0.9446(2) 0.0558(14) Uani 1 1 d . . . . .
H01R H 0.525432 0.310978 0.963327 0.067 Uiso 1 1 calc R . . . .
C01S C 0.5747(5) 0.3074(4) 0.5599(3) 0.0620(16) Uani 1 1 d . . . . .
C01T C 0.4200(5) 0.1196(4) 0.6434(3) 0.0562(15) Uani 1 1 d . . . . .
C01U C 0.6918(5) 0.8677(4) 0.8272(3) 0.0581(15) Uani 1 1 d . . . . .
H01U H 0.727890 0.928706 0.845561 0.070 Uiso 1 1 calc R . . . .
C01V C 0.3930(5) 0.5972(4) 0.9108(3) 0.0597(15) Uani 1 1 d . . . . .
H01V H 0.352742 0.639431 0.908898 0.072 Uiso 1 1 calc R . . . .
C01W C 0.7223(5) 0.6933(4) 0.6575(3) 0.0591(15) Uani 1 1 d . . . . .
C01X C 0.8026(4) 0.3442(4) 0.7259(3) 0.0525(14) Uani 1 1 d . . . . .
C01Y C 0.7709(4) 0.7728(4) 0.8952(3) 0.0564(15) Uani 1 1 d . . . . .
C01Z C 0.7409(5) 0.3473(4) 0.9160(2) 0.0607(17) Uani 1 1 d . . . . .
H01Z H 0.796010 0.322173 0.915832 0.073 Uiso 1 1 calc R . . . .
C020 C 0.3728(5) 0.0363(4) 0.6091(3) 0.0588(15) Uani 1 1 d . . . . .
H020 H 0.311517 0.029799 0.586377 0.071 Uiso 1 1 calc R . . . .
C021 C 0.8976(4) 0.3890(4) 0.7056(3) 0.0550(15) Uani 1 1 d . . . . .
C022 C 0.6612(5) 0.3032(4) 0.9434(3) 0.0555(15) Uani 1 1 d . . . . .
H022 H 0.659736 0.245822 0.961806 0.067 Uiso 1 1 calc R . . . .
C023 C 1.1152(5) 0.6917(4) 0.7207(3) 0.0557(15) Uani 1 1 d . . . . .
C024 C 0.6366(5) 0.6462(4) 0.6231(3) 0.0577(15) Uani 1 1 d . . . . .
H024 H 0.586623 0.672315 0.606869 0.069 Uiso 1 1 calc R . . . .
C025 C 0.2827(4) 0.1941(4) 0.6214(2) 0.0543(14) Uani 1 1 d . . . . .
H025 H 0.243890 0.135375 0.601501 0.065 Uiso 1 1 calc R . . . .
C026 C 0.4372(5) 0.2064(4) 0.8323(3) 0.0581(15) Uani 1 1 d . . . . .
C027 C 0.4179(5) -0.0373(4) 0.6089(3) 0.0605(16) Uani 1 1 d . . . . .
H027 H 0.387827 -0.094586 0.585757 0.073 Uiso 1 1 calc R . . . .
C028 C 0.6677(5) 0.2716(4) 0.7659(2) 0.0535(14) Uani 1 1 d . . . . .
C029 C 0.3489(5) 0.2445(4) 0.8331(3) 0.0646(17) Uani 1 1 d . . . . .
C02A C 0.6217(5) 0.8618(4) 0.7818(3) 0.0589(15) Uani 1 1 d . . . . .
H02A H 0.608697 0.919177 0.769853 0.071 Uiso 1 1 calc R . . . .
C02B C 0.9125(4) 0.4872(4) 0.8494(2) 0.0530(14) Uani 1 1 d . . . . .
H02B H 0.948400 0.446266 0.865015 0.064 Uiso 1 1 calc R . . . .
C02C C 0.4284(5) 0.3565(4) 0.5332(3) 0.0641(16) Uani 1 1 d . . . . .
H02C H 0.361956 0.342713 0.515072 0.077 Uiso 1 1 calc R . . . .
C02D C 0.8743(5) 0.7345(4) 0.9902(3) 0.0589(15) Uani 1 1 d . . . . .
H02D H 0.907184 0.719299 1.023343 0.071 Uiso 1 1 calc R . . . .
C02E C 1.0385(4) 0.5973(4) 0.7900(2) 0.0529(14) Uani 1 1 d . . . . .
C02F C 0.5735(4) 0.4647(4) 0.5868(3) 0.0569(15) Uani 1 1 d . . . . .
C02G C 0.8067(4) 0.6631(4) 0.9552(3) 0.0563(15) Uani 1 1 d . . . . .
H02G H 0.794920 0.597992 0.965130 0.068 Uiso 1 1 calc R . . . .
C02H C 0.4769(5) 0.4475(5) 0.5600(2) 0.0587(15) Uani 1 1 d . . . . .
H02H H 0.444531 0.496284 0.559790 0.070 Uiso 1 1 calc R . . . .
C02I C 0.3053(5) 0.3574(4) 0.6540(3) 0.0604(16) Uani 1 1 d . . . . .
H02I H 0.282799 0.412669 0.656462 0.072 Uiso 1 1 calc R . . . .
C02J C 0.8380(4) 0.8490(4) 0.9285(3) 0.0573(15) Uani 1 1 d . . . . .
H02J H 0.846220 0.913912 0.919184 0.069 Uiso 1 1 calc R . . . .
C02K C 0.6394(5) 0.2457(4) 0.5622(3) 0.0573(15) Uani 1 1 d . . . . .
C02L C 0.9322(5) 0.5217(4) 0.5813(3) 0.0616(16) Uani 1 1 d . . . . .
C02M C 0.9442(4) 0.5602(4) 0.8140(2) 0.0529(14) Uani 1 1 d . . . . .
C02N C 1.1640(5) 0.7831(4) 0.6372(3) 0.0587(15) Uani 1 1 d . . . . .
H02N H 1.229367 0.776184 0.643328 0.070 Uiso 1 1 calc R . . . .
C02O C 0.8931(5) 0.8303(4) 0.9753(3) 0.0633(16) Uani 1 1 d . . . . .
H02O H 0.942580 0.881476 0.996911 0.076 Uiso 1 1 calc R . . . .
C02P C 0.3610(5) 0.5097(4) 0.9363(3) 0.0604(16) Uani 1 1 d . . . . .
H02P H 0.298601 0.491042 0.951174 0.072 Uiso 1 1 calc R . . . .
C02Q C 0.9604(5) 0.9029(4) 0.7930(3) 0.0620(16) Uani 1 1 d . . . . .
C02R C 0.9639(4) 0.4812(4) 0.6313(3) 0.0579(15) Uani 1 1 d . . . . .
C02S C 0.6025(5) 0.1406(4) 0.8283(3) 0.0613(16) Uani 1 1 d . . . . .
H02S H 0.660455 0.120372 0.826785 0.074 Uiso 1 1 calc R . . . .
C02T C 0.4771(5) 0.2855(5) 0.5331(3) 0.0672(17) Uani 1 1 d . . . . .
H02T H 0.444226 0.223499 0.514988 0.081 Uiso 1 1 calc R . . . .
C02U C 0.7303(5) 0.8700(4) 0.6591(3) 0.0620(16) Uani 1 1 d . . . . .
H02U H 0.678105 0.858705 0.629147 0.074 Uiso 1 1 calc R . . . .
C02V C 1.0950(4) 0.7471(4) 0.6734(3) 0.0575(15) Uani 1 1 d . . . . .
C02W C 0.9963(5) 0.9809(4) 0.8332(3) 0.0667(18) Uani 1 1 d . . . . .
H02W H 0.969766 1.033854 0.831248 0.080 Uiso 1 1 calc R . . . .
C02X C 0.7934(5) 0.5244(4) 0.5207(3) 0.0611(16) Uani 1 1 d . . . . .
H02X H 0.722814 0.501936 0.510024 0.073 Uiso 1 1 calc R . . . .
C02Y C 0.6119(5) 0.1511(4) 0.5388(3) 0.0655(17) Uani 1 1 d . . . . .
H02Y H 0.545490 0.121354 0.521308 0.079 Uiso 1 1 calc R . . . .
C02Z C 1.2063(5) 0.6776(4) 0.7390(3) 0.0640(16) Uani 1 1 d . . . . .
H02Z H 1.263370 0.703697 0.720066 0.077 Uiso 1 1 calc R . . . .
C030 C 1.1302(5) 0.5828(4) 0.8109(3) 0.0657(17) Uani 1 1 d . . . . .
H030 H 1.134300 0.545063 0.841957 0.079 Uiso 1 1 calc R . . . .
C031 C 0.7725(5) 0.2898(4) 0.7708(2) 0.0544(15) Uani 1 1 d . . . . .
H031 H 0.813525 0.269515 0.798508 0.065 Uiso 1 1 calc R . . . .
C032 C 0.8796(4) 0.8974(4) 0.7474(3) 0.0577(15) Uani 1 1 d . . . . .
C033 C 1.2129(5) 0.6250(4) 0.7850(3) 0.0632(16) Uani 1 1 d . . . . .
H033 H 1.275960 0.618056 0.798905 0.076 Uiso 1 1 calc R . . . .
C034 C 0.7996(5) 0.2381(4) 0.5902(3) 0.0609(16) Uani 1 1 d . . . . .
H034 H 0.865747 0.267938 0.608116 0.073 Uiso 1 1 calc R . . . .
C035 C 0.5256(5) 0.0914(4) 0.8586(3) 0.0635(16) Uani 1 1 d . . . . .
H035 H 0.529408 0.036096 0.877753 0.076 Uiso 1 1 calc R . . . .
C036 C 0.8498(5) 0.9761(4) 0.7284(3) 0.0630(17) Uani 1 1 d . . . . .
H036 H 0.879838 1.038737 0.746143 0.076 Uiso 1 1 calc R . . . .
C037 C 0.2436(4) 0.2718(4) 0.6243(3) 0.0606(16) Uani 1 1 d . . . . .
H037 H 0.178283 0.267069 0.606984 0.073 Uiso 1 1 calc R . . . .
N038 N 0.6359(5) 0.7816(5) 1.0042(3) 0.0858(18) Uani 1 1 d . . . . .
C039 C 0.7764(5) 0.9618(4) 0.6836(3) 0.0693(18) Uani 1 1 d . . . . .
H039 H 0.757635 1.015226 0.669603 0.083 Uiso 1 1 calc R . . . .
C03A C 0.7772(6) 0.1453(4) 0.5674(3) 0.0706(18) Uani 1 1 d . . . . .
H03A H 0.826509 0.112506 0.569647 0.085 Uiso 1 1 calc R . . . .
C03B C 0.9930(5) 0.3833(5) 0.7256(3) 0.0680(17) Uani 1 1 d . . . . .
H03B H 1.002069 0.348526 0.757311 0.082 Uiso 1 1 calc R . . . .
C03C C 1.0704(5) 0.9802(4) 0.8758(3) 0.0662(17) Uani 1 1 d . . . . .
H03C H 1.096651 1.033112 0.902509 0.079 Uiso 1 1 calc R . . . .
C03D C 1.1374(5) 0.8294(4) 0.5918(3) 0.0595(15) Uani 1 1 d . . . . .
H03D H 1.184439 0.854424 0.566442 0.071 Uiso 1 1 calc R . . . .
C03E C 1.1050(5) 0.9009(5) 0.8784(3) 0.0710(18) Uani 1 1 d . . . . .
H03E H 1.155787 0.897436 0.906689 0.085 Uiso 1 1 calc R . . . .
C03F C 0.4437(5) 0.1253(4) 0.8599(3) 0.0670(17) Uani 1 1 d . . . . .
H03F H 0.390621 0.092364 0.880183 0.080 Uiso 1 1 calc R . . . .
C03G C 1.0622(5) 0.8253(4) 0.8374(3) 0.0675(18) Uani 1 1 d . . . . .
H03G H 1.084823 0.769923 0.839768 0.081 Uiso 1 1 calc R . . . .
C03H C 1.0823(5) 0.6558(5) 0.9652(3) 0.0740(19) Uani 1 1 d . . . . .
H03H H 1.022234 0.651953 0.939653 0.111 Uiso 1 1 calc GR . . . .
H03N H 1.140050 0.706230 0.954297 0.111 Uiso 1 1 calc GR . . . .
H03V H 1.071448 0.671672 1.002928 0.111 Uiso 1 1 calc GR . . . .
C03I C 0.5059(5) -0.0260(5) 0.6424(3) 0.0683(17) Uani 1 1 d . . . . .
H03I H 0.537018 -0.075752 0.643329 0.082 Uiso 1 1 calc R . . . .
C03J C 0.9941(5) 0.5840(4) 0.5490(3) 0.0688(18) Uani 1 1 d . . . . .
H03J H 1.064740 0.603745 0.559377 0.083 Uiso 1 1 calc R . . . .
C03K C 1.0728(5) 0.4293(5) 0.6980(3) 0.0680(17) Uani 1 1 d . . . . .
H03K H 1.138187 0.427847 0.711643 0.082 Uiso 1 1 calc R . . . .
C03L C 0.6813(6) 0.1009(5) 0.5411(3) 0.0720(19) Uani 1 1 d . . . . .
H03L H 0.663392 0.036828 0.524989 0.086 Uiso 1 1 calc R . . . .
C03M C 0.1975(5) 0.3254(5) 0.8351(3) 0.0687(18) Uani 1 1 d . . . . .
H03M H 0.145712 0.354882 0.835150 0.082 Uiso 1 1 calc R . . . .
C03N C 0.6366(6) 0.8571(6) 0.9918(3) 0.0746(19) Uani 1 1 d . . . . .
C03O C 0.9760(6) 0.8020(5) 0.6209(3) 0.0723(19) Uani 1 1 d . . . . .
H03O H 0.909913 0.807118 0.615076 0.087 Uiso 1 1 calc R . . . .
C03P C 0.9562(6) 0.6182(5) 0.5021(3) 0.0713(19) Uani 1 1 d . . . . .
H03P H 0.999474 0.662043 0.480427 0.086 Uiso 1 1 calc R . . . .
C03Q C 0.2851(5) 0.3676(5) 0.8109(3) 0.0753(19) Uani 1 1 d . . . . .
H03Q H 0.292630 0.428026 0.794781 0.090 Uiso 1 1 calc R . . . .
C03R C 0.8521(6) 0.5865(5) 0.4872(3) 0.0713(18) Uani 1 1 d . . . . .
H03R H 0.822737 0.607426 0.454750 0.086 Uiso 1 1 calc R . . . .
C03S C 0.2663(6) 0.1996(5) 0.8581(3) 0.086(2) Uani 1 1 d . . . . .
H03S H 0.261771 0.140532 0.875258 0.104 Uiso 1 1 calc R . . . .
C03T C 1.0601(5) 0.4782(5) 0.6502(3) 0.0680(18) Uani 1 1 d . . . . .
H03T H 1.115706 0.508554 0.631001 0.082 Uiso 1 1 calc R . . . .
C03U C 0.5487(6) 0.0593(5) 0.6750(3) 0.081(2) Uani 1 1 d . . . . .
H03U H 0.610317 0.066899 0.697676 0.097 Uiso 1 1 calc R . . . .
B03V B 0.3402(6) 0.6647(5) 0.5938(3) 0.0614(18) Uani 1 1 d . . . . .
C03W C 1.0423(5) 0.8393(5) 0.5833(3) 0.0698(18) Uani 1 1 d . . . . .
H03W H 1.023015 0.871080 0.552263 0.084 Uiso 1 1 calc R . . . .
C03X C 0.1903(6) 0.2393(5) 0.8586(3) 0.084(2) Uani 1 1 d . . . . .
H03X H 0.132107 0.207163 0.875325 0.101 Uiso 1 1 calc R . . . .
B03Y B 0.8088(6) 0.9083(5) 0.5183(3) 0.0624(19) Uani 1 1 d . . . . .
B03Z B 0.8768(6) 0.1547(6) 0.8974(4) 0.069(2) Uani 1 1 d . . . . .
C040 C 0.6383(6) 0.9533(5) 0.9743(4) 0.091(2) Uani 1 1 d . . . . .
H04A H 0.588622 0.946769 0.941801 0.137 Uiso 1 1 calc GR . . . .
H04B H 0.705389 0.988051 0.964968 0.137 Uiso 1 1 calc GR . . . .
H04C H 0.621904 0.989495 1.004546 0.137 Uiso 1 1 calc GR . . . .
B041 B 1.3614(6) 0.8413(6) 0.9065(4) 0.074(2) Uani 1 1 d . . . . .
N042 N 1.2039(8) 1.0003(11) 0.7496(6) 0.194(7) Uani 1 1 d . . . . .
C043 C 1.2681(11) 0.9683(9) 0.7541(4) 0.123(4) Uani 1 1 d . . . . .
C044 C 1.3571(8) 0.9291(7) 0.7567(5) 0.131(4) Uani 1 1 d . . . . .
H04D H 1.353795 0.891837 0.722060 0.196 Uiso 1 1 calc GR . . . .
H04E H 1.355192 0.887081 0.787786 0.196 Uiso 1 1 calc GR . . . .
H04F H 1.419804 0.983109 0.761931 0.196 Uiso 1 1 calc GR . . . .
N045 N 0.9952(7) 1.1968(8) 0.6516(7) 0.223(7) Uani 1 1 d . . . . .
C046 C 1.0562(9) 1.0509(7) 0.6493(5) 0.143(4) Uani 1 1 d . . . . .
H04G H 1.097023 1.057077 0.618564 0.214 Uiso 1 1 calc GR . . . .
H04H H 0.998269 0.992212 0.642504 0.214 Uiso 1 1 calc GR . . . .
H04I H 1.096931 1.046551 0.683897 0.214 Uiso 1 1 calc GR . . . .
C047 C 1.0229(8) 1.1310(8) 0.6534(7) 0.176(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00C 1.891(4) . ?
Fe01 N00K 1.995(5) . ?
Fe01 N00N 1.887(4) . ?
Fe01 N00P 1.977(5) . ?
Fe01 N00S 2.013(5) . ?
Fe01 N00X 1.982(5) . ?
Fe02 N00L 1.998(5) . ?
Fe02 N00M 1.969(6) . ?
Fe02 N00U 1.896(5) . ?
Fe02 N00Y 2.012(5) . ?
Fe02 N00Z 1.957(5) . ?
Fe02 N012 1.900(5) . ?
Fe03 N00O 2.114(5) . ?
Fe03 N00Q 2.110(5) . ?
Fe03 N00W 2.146(5) . ?
Fe03 N011 2.144(5) . ?
Fe03 N013 2.291(5) . ?
Fe03 N014 2.327(5) . ?
F004 B03Y 1.410(8) . ?
F005 B03Y 1.404(8) . ?
F006 B03V 1.409(8) . ?
F007 B03V 1.372(8) . ?
F008 B03Y 1.390(9) . ?
F009 B03Z 1.386(8) . ?
F00A B03Y 1.371(8) . ?
F00B B03V 1.358(8) . ?
N00C C01C 1.362(7) . ?
N00C C01E 1.348(7) . ?
F00D B041 1.388(9) . ?
F00E B03Z 1.400(8) . ?
F00F B041 1.399(9) . ?
F00G B03Z 1.384(10) . ?
F00H B03Z 1.369(9) . ?
F00I B03V 1.398(9) . ?
F00J B041 1.336(9) . ?
N00K C019 1.367(7) . ?
N00K C01J 1.371(7) . ?
N00L N00W 1.363(6) . ?
N00L C01F 1.383(7) . ?
N00M C02L 1.368(8) . ?
N00M C02X 1.357(8) . ?
N00N C01B 1.373(7) . ?
N00N C01G 1.358(7) . ?
N00O C023 1.365(8) . ?
N00O C02E 1.337(7) . ?
N00P N00V 1.344(6) . ?
N00P C01A 1.359(7) . ?
N00Q C01Q 1.341(7) . ?
N00Q C032 1.359(7) . ?
N00R C01H 1.356(7) . ?
N00R C01K 1.350(7) . ?
N00S N011 1.365(7) . ?
N00S C01D 1.371(7) . ?
N00T N00Z 1.365(7) . ?
N00T C028 1.360(7) . ?
N00U C021 1.375(7) . ?
N00U C02R 1.348(8) . ?
N00V C01M 1.372(7) . ?
N00W C01W 1.389(7) . ?
N00X C01Y 1.373(7) . ?
N00X C02G 1.339(7) . ?
N00Y C02K 1.377(8) . ?
N00Y C034 1.336(7) . ?
N00Z C01X 1.360(7) . ?
N010 C018 1.343(7) . ?
N010 C026 1.368(8) . ?
N011 C02M 1.392(7) . ?
N012 C01S 1.354(7) . ?
N012 C02F 1.373(7) . ?
N013 C02V 1.344(8) . ?
N013 C03O 1.366(8) . ?
N014 C02Q 1.349(7) . ?
N014 C03G 1.315(8) . ?
N015 C01L 1.137(7) . ?
N016 C01T 1.363(8) . ?
N016 C03U 1.328(8) . ?
F017 B041 1.405(10) . ?
C018 C028 1.458(8) . ?
C018 C02S 1.409(8) . ?
C019 C01V 1.373(8) . ?
C01A C01B 1.475(8) . ?
C01A C01P 1.383(8) . ?
C01B C01N 1.400(8) . ?
C01C C01J 1.481(8) . ?
C01C C01R 1.378(8) . ?
C01D C01E 1.448(9) . ?
C01D C02B 1.382(8) . ?
C01E C01Z 1.392(8) . ?
C01F C024 1.368(8) . ?
C01F C02F 1.463(8) . ?
C01G C01U 1.381(8) . ?
C01G C01Y 1.454(8) . ?
C01H C01T 1.506(8) . ?
C01H C025 1.372(8) . ?
N01I C029 1.335(8) . ?
N01I C03Q 1.315(8) . ?
C01J C01O 1.394(8) . ?
C01K C01M 1.467(8) . ?
C01K C02I 1.387(8) . ?
C01L C03H 1.462(8) . ?
C01M C01P 1.368(7) . ?
C01N C02A 1.414(8) . ?
C01O C02P 1.386(8) . ?
C01Q C01W 1.464(8) . ?
C01Q C02U 1.404(8) . ?
C01R C022 1.398(8) . ?
C01S C02K 1.453(9) . ?
C01S C02T 1.395(9) . ?
C01T C020 1.395(8) . ?
C01U C02A 1.382(8) . ?
C01V C02P 1.397(8) . ?
C01W C024 1.371(8) . ?
C01X C021 1.443(8) . ?
C01X C031 1.389(8) . ?
C01Y C02J 1.390(8) . ?
C01Z C022 1.362(9) . ?
C020 C027 1.397(8) . ?
C021 C03B 1.404(9) . ?
C023 C02V 1.469(8) . ?
C023 C02Z 1.385(8) . ?
C025 C037 1.399(8) . ?
C026 C029 1.505(9) . ?
C026 C03F 1.391(8) . ?
C027 C03I 1.369(8) . ?
C028 C031 1.407(8) . ?
C029 C03S 1.363(10) . ?
C02B C02M 1.380(8) . ?
C02C C02H 1.398(8) . ?
C02C C02T 1.398(9) . ?
C02D C02G 1.376(8) . ?
C02D C02O 1.397(8) . ?
C02E C02M 1.462(8) . ?
C02E C030 1.412(9) . ?
C02F C02H 1.389(8) . ?
C02I C037 1.411(8) . ?
C02J C02O 1.386(8) . ?
C02K C02Y 1.399(8) . ?
C02L C02R 1.449(9) . ?
C02L C03J 1.377(9) . ?
C02N C02V 1.375(8) . ?
C02N C03D 1.382(8) . ?
C02Q C02W 1.412(9) . ?
C02Q C032 1.480(9) . ?
C02R C03T 1.394(9) . ?
C02S C035 1.395(9) . ?
C02U C039 1.382(8) . ?
C02W C03C 1.391(9) . ?
C02X C03R 1.374(9) . ?
C02Y C03L 1.380(9) . ?
C02Z C033 1.380(9) . ?
C030 C033 1.367(9) . ?
C032 C036 1.402(8) . ?
C034 C03A 1.376(8) . ?
C035 C03F 1.386(9) . ?
C036 C039 1.384(9) . ?
N038 C03N 1.140(8) . ?
C03A C03L 1.383(9) . ?
C03B C03K 1.373(10) . ?
C03C C03E 1.378(8) . ?
C03D C03W 1.381(9) . ?
C03E C03G 1.408(9) . ?
C03I C03U 1.388(9) . ?
C03J C03P 1.374(9) . ?
C03K C03T 1.399(9) . ?
C03M C03Q 1.398(9) . ?
C03M C03X 1.366(9) . ?
C03N C040 1.464(10) . ?
C03O C03W 1.379(9) . ?
C03P C03R 1.399(10) . ?
C03S C03X 1.358(10) . ?
N042 C043 1.129(17) . ?
C043 C044 1.519(17) . ?
N045 C047 1.136(13) . ?
C046 C047 1.384(13) . ?

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
N00C Fe01 N00K 80.07(19) . . ?
N00C Fe01 N00P 101.04(19) . . ?
N00C Fe01 N00S 79.47(19) . . ?
N00C Fe01 N00X 98.59(19) . . ?
N00K Fe01 N00S 159.51(19) . . ?
N00N Fe01 N00C 174.92(19) . . ?
N00N Fe01 N00K 95.02(18) . . ?
N00N Fe01 N00P 80.01(19) . . ?
N00N Fe01 N00S 105.40(19) . . ?
N00N Fe01 N00X 80.4(2) . . ?
N00P Fe01 N00K 88.41(19) . . ?
N00P Fe01 N00S 96.75(19) . . ?
N00P Fe01 N00X 160.37(19) . . ?
N00X Fe01 N00K 94.79(19) . . ?
N00X Fe01 N00S 87.00(19) . . ?
N00L Fe02 N00Y 160.9(2) . . ?
N00M Fe02 N00L 86.9(2) . . ?
N00M Fe02 N00Y 95.1(2) . . ?
N00U Fe02 N00L 104.6(2) . . ?
N00U Fe02 N00M 80.1(2) . . ?
N00U Fe02 N00Y 94.5(2) . . ?
N00U Fe02 N00Z 80.0(2) . . ?
N00U Fe02 N012 174.8(2) . . ?
N00Z Fe02 N00L 96.27(19) . . ?
N00Z Fe02 N00M 160.1(2) . . ?
N00Z Fe02 N00Y 88.28(19) . . ?
N012 Fe02 N00L 80.6(2) . . ?
N012 Fe02 N00M 99.4(2) . . ?
N012 Fe02 N00Y 80.4(2) . . ?
N012 Fe02 N00Z 100.6(2) . . ?
N00O Fe03 N00W 123.61(18) . . ?
N00O Fe03 N011 78.17(18) . . ?
N00O Fe03 N013 72.10(18) . . ?
N00O Fe03 N014 85.06(17) . . ?
N00Q Fe03 N00O 150.84(19) . . ?
N00Q Fe03 N00W 77.63(19) . . ?
N00Q Fe03 N011 119.91(19) . . ?
N00Q Fe03 N013 89.33(19) . . ?
N00Q Fe03 N014 72.89(19) . . ?
N00W Fe03 N013 90.86(19) . . ?
N00W Fe03 N014 150.38(17) . . ?
N011 Fe03 N00W 101.77(18) . . ?
N011 Fe03 N013 149.88(18) . . ?
N011 Fe03 N014 90.58(18) . . ?
N013 Fe03 N014 91.59(19) . . ?
C01C N00C Fe01 120.2(4) . . ?
C01E N00C Fe01 121.1(4) . . ?
C01E N00C C01C 118.7(5) . . ?
C019 N00K Fe01 127.6(4) . . ?
C019 N00K C01J 116.7(5) . . ?
C01J N00K Fe01 115.4(4) . . ?
N00W N00L Fe02 137.7(4) . . ?
N00W N00L C01F 107.2(4) . . ?
C01F N00L Fe02 113.1(4) . . ?
C02L N00M Fe02 115.2(4) . . ?
C02X N00M Fe02 127.4(4) . . ?
C02X N00M C02L 117.2(6) . . ?
C01B N00N Fe01 119.2(4) . . ?
C01G N00N Fe01 120.1(4) . . ?
C01G N00N C01B 119.6(5) . . ?
C023 N00O Fe03 121.3(4) . . ?
C02E N00O Fe03 116.4(4) . . ?
C02E N00O C023 120.1(5) . . ?
N00V N00P Fe01 138.8(4) . . ?
N00V N00P C01A 104.6(4) . . ?
C01A N00P Fe01 116.0(3) . . ?
C01Q N00Q Fe03 116.6(4) . . ?
C01Q N00Q C032 120.0(5) . . ?
C032 N00Q Fe03 121.3(4) . . ?
C01K N00R C01H 117.9(5) . . ?
N011 N00S Fe01 138.9(4) . . ?
N011 N00S C01D 106.7(4) . . ?
C01D N00S Fe01 113.0(4) . . ?
C028 N00T N00Z 111.0(5) . . ?
C021 N00U Fe02 118.5(4) . . ?
C02R N00U Fe02 119.4(4) . . ?
C02R N00U C021 121.4(5) . . ?
N00P N00V C01M 111.2(4) . . ?
N00L N00W Fe03 140.7(4) . . ?
N00L N00W C01W 106.5(5) . . ?
C01W N00W Fe03 112.2(4) . . ?
C01Y N00X Fe01 114.2(4) . . ?
C02G N00X Fe01 128.6(4) . . ?
C02G N00X C01Y 117.1(5) . . ?
C02K N00Y Fe02 113.4(4) . . ?
C034 N00Y Fe02 129.1(4) . . ?
C034 N00Y C02K 117.4(5) . . ?
N00T N00Z Fe02 138.5(4) . . ?
C01X N00Z Fe02 116.0(4) . . ?
C01X N00Z N00T 105.2(5) . . ?
C018 N010 C026 118.8(5) . . ?
N00S N011 Fe03 140.2(4) . . ?
N00S N011 C02M 107.5(5) . . ?
C02M N011 Fe03 111.2(4) . . ?
C01S N012 Fe02 119.6(4) . . ?
C01S N012 C02F 120.4(5) . . ?
C02F N012 Fe02 120.0(4) . . ?
C02V N013 Fe03 115.2(4) . . ?
C02V N013 C03O 119.1(6) . . ?
C03O N013 Fe03 125.7(4) . . ?
C02Q N014 Fe03 114.0(4) . . ?
C03G N014 Fe03 127.9(4) . . ?
C03G N014 C02Q 117.4(5) . . ?
C03U N016 C01T 118.0(5) . . ?
N010 C018 C028 117.1(5) . . ?
N010 C018 C02S 123.2(5) . . ?
C02S C018 C028 119.7(5) . . ?
N00K C019 C01V 122.7(5) . . ?
N00P C01A C01B 112.4(5) . . ?
N00P C01A C01P 111.7(5) . . ?
C01P C01A C01B 135.9(5) . . ?
N00N C01B C01A 111.0(5) . . ?
N00N C01B C01N 122.8(5) . . ?
C01N C01B C01A 126.1(6) . . ?
N00C C01C C01J 111.4(5) . . ?
N00C C01C C01R 121.7(5) . . ?
C01R C01C C01J 126.8(6) . . ?
N00S C01D C01E 114.6(5) . . ?
N00S C01D C02B 111.6(5) . . ?
C02B C01D C01E 133.8(5) . . ?
N00C C01E C01D 110.5(5) . . ?
N00C C01E C01Z 122.2(6) . . ?
C01Z C01E C01D 127.3(6) . . ?
N00L C01F C02F 114.7(5) . . ?
C024 C01F N00L 110.9(5) . . ?
C024 C01F C02F 134.4(5) . . ?
N00N C01G C01U 120.9(5) . . ?
N00N C01G C01Y 110.7(5) . . ?
C01U C01G C01Y 128.3(5) . . ?
N00R C01H C01T 117.0(5) . . ?
N00R C01H C025 122.6(5) . . ?
C025 C01H C01T 120.5(5) . . ?
C03Q N01I C029 118.7(6) . . ?
N00K C01J C01C 112.3(5) . . ?
N00K C01J C01O 123.2(5) . . ?
C01O C01J C01C 124.5(5) . . ?
N00R C01K C01M 117.8(5) . . ?
N00R C01K C02I 122.8(5) . . ?
C02I C01K C01M 119.4(5) . . ?
N015 C01L C03H 177.8(7) . . ?
N00V C01M C01K 120.1(5) . . ?
C01P C01M N00V 107.4(5) . . ?
C01P C01M C01K 132.4(6) . . ?
C01B C01N C02A 115.6(6) . . ?
C02P C01O C01J 118.8(5) . . ?
C01M C01P C01A 105.1(5) . . ?
N00Q C01Q C01W 113.8(5) . . ?
N00Q C01Q C02U 122.2(5) . . ?
C02U C01Q C01W 124.0(6) . . ?
C01C C01R C022 118.4(6) . . ?
N012 C01S C02K 112.0(5) . . ?
N012 C01S C02T 120.9(6) . . ?
C02T C01S C02K 127.1(6) . . ?
N016 C01T C01H 115.5(5) . . ?
N016 C01T C020 121.9(5) . . ?
C020 C01T C01H 122.6(5) . . ?
C01G C01U C02A 119.4(5) . . ?
C019 C01V C02P 120.1(6) . . ?
N00W C01W C01Q 117.4(6) . . ?
C024 C01W N00W 110.9(5) . . ?
C024 C01W C01Q 131.6(6) . . ?
N00Z C01X C021 113.2(5) . . ?
N00Z C01X C031 111.7(5) . . ?
C031 C01X C021 135.1(6) . . ?
N00X C01Y C01G 114.0(5) . . ?
N00X C01Y C02J 121.4(6) . . ?
C02J C01Y C01G 124.6(6) . . ?
C022 C01Z C01E 118.5(6) . . ?
C01T C020 C027 118.4(6) . . ?
N00U C021 C01X 111.3(5) . . ?
N00U C021 C03B 120.1(6) . . ?
C03B C021 C01X 128.4(6) . . ?
C01Z C022 C01R 120.4(5) . . ?
N00O C023 C02V 113.1(5) . . ?
N00O C023 C02Z 120.4(6) . . ?
C02Z C023 C02V 126.5(6) . . ?
C01F C024 C01W 104.5(5) . . ?
C01H C025 C037 120.3(5) . . ?
N010 C026 C029 117.4(5) . . ?
N010 C026 C03F 120.1(6) . . ?
C03F C026 C029 122.5(6) . . ?
C03I C027 C020 119.4(6) . . ?
N00T C028 C018 120.1(5) . . ?
N00T C028 C031 107.6(5) . . ?
C031 C028 C018 132.4(6) . . ?
N01I C029 C026 115.7(6) . . ?
N01I C029 C03S 121.2(6) . . ?
C03S C029 C026 123.0(6) . . ?
C01U C02A C01N 121.7(5) . . ?
C02M C02B C01D 104.1(5) . . ?
C02H C02C C02T 120.5(6) . . ?
C02G C02D C02O 117.8(6) . . ?
N00O C02E C02M 113.9(5) . . ?
N00O C02E C030 121.5(6) . . ?
C030 C02E C02M 124.6(6) . . ?
N012 C02F C01F 110.2(5) . . ?
N012 C02F C02H 121.2(5) . . ?
C02H C02F C01F 128.6(6) . . ?
N00X C02G C02D 124.9(6) . . ?
C02F C02H C02C 118.3(6) . . ?
C01K C02I C037 119.2(5) . . ?
C02O C02J C01Y 120.0(6) . . ?
N00Y C02K C01S 114.2(5) . . ?
N00Y C02K C02Y 120.7(6) . . ?
C02Y C02K C01S 125.1(6) . . ?
N00M C02L C02R 113.0(6) . . ?
N00M C02L C03J 120.7(6) . . ?
C03J C02L C02R 126.2(7) . . ?
N011 C02M C02E 118.1(5) . . ?
C02B C02M N011 110.1(5) . . ?
C02B C02M C02E 131.8(5) . . ?
C02V C02N C03D 119.3(6) . . ?
C02J C02O C02D 118.7(6) . . ?
C01O C02P C01V 118.6(6) . . ?
N014 C02Q C02W 121.3(6) . . ?
N014 C02Q C032 115.6(5) . . ?
C02W C02Q C032 123.0(5) . . ?
N00U C02R C02L 111.6(5) . . ?
N00U C02R C03T 120.3(6) . . ?
C03T C02R C02L 127.9(6) . . ?
C035 C02S C018 118.0(6) . . ?
C01S C02T C02C 118.7(6) . . ?
C039 C02U C01Q 117.9(6) . . ?
N013 C02V C023 115.9(6) . . ?
N013 C02V C02N 121.5(6) . . ?
C02N C02V C023 122.6(5) . . ?
C03C C02W C02Q 119.9(6) . . ?
N00M C02X C03R 124.0(6) . . ?
C03L C02Y C02K 120.1(7) . . ?
C033 C02Z C023 119.1(6) . . ?
C033 C030 C02E 117.7(6) . . ?
C01X C031 C028 104.5(5) . . ?
N00Q C032 C02Q 114.5(5) . . ?
N00Q C032 C036 120.2(6) . . ?
C036 C032 C02Q 125.3(5) . . ?
C030 C033 C02Z 121.1(6) . . ?
N00Y C034 C03A 124.5(6) . . ?
C03F C035 C02S 118.3(6) . . ?
C039 C036 C032 119.5(6) . . ?
C025 C037 C02I 117.2(5) . . ?
C02U C039 C036 120.1(6) . . ?
C034 C03A C03L 118.5(6) . . ?
C03K C03B C021 118.1(7) . . ?
C03E C03C C02W 118.5(6) . . ?
C03W C03D C02N 120.0(6) . . ?
C03C C03E C03G 117.3(6) . . ?
C035 C03F C026 121.6(6) . . ?
N014 C03G C03E 125.5(6) . . ?
C027 C03I C03U 118.8(6) . . ?
C03P C03J C02L 121.6(7) . . ?
C03B C03K C03T 121.6(6) . . ?
C02Y C03L C03A 118.9(6) . . ?
C03X C03M C03Q 116.4(6) . . ?
N038 C03N C040 178.2(9) . . ?
N013 C03O C03W 121.8(6) . . ?
C03J C03P C03R 118.0(7) . . ?
N01I C03Q C03M 123.5(6) . . ?
C02X C03R C03P 118.3(7) . . ?
C03X C03S C029 120.0(7) . . ?
C02R C03T C03K 118.4(6) . . ?
N016 C03U C03I 123.4(7) . . ?
F007 B03V F006 110.4(5) . . ?
F007 B03V F00I 109.3(6) . . ?
F00B B03V F006 111.9(6) . . ?
F00B B03V F007 111.1(6) . . ?
F00B B03V F00I 108.7(5) . . ?
F00I B03V F006 105.1(6) . . ?
C03O C03W C03D 118.3(6) . . ?
C03S C03X C03M 120.2(7) . . ?
F005 B03Y F004 108.1(5) . . ?
F008 B03Y F004 109.6(6) . . ?
F008 B03Y F005 108.1(6) . . ?
F00A B03Y F004 109.9(6) . . ?
F00A B03Y F005 109.9(6) . . ?
F00A B03Y F008 111.2(6) . . ?
F009 B03Z F00E 108.2(5) . . ?
F00G B03Z F009 109.2(6) . . ?
F00G B03Z F00E 111.2(7) . . ?
F00H B03Z F009 112.1(7) . . ?
F00H B03Z F00E 108.2(6) . . ?
F00H B03Z F00G 107.8(6) . . ?
F00D B041 F00F 110.0(7) . . ?
F00D B041 F017 107.4(6) . . ?
F00F B041 F017 107.2(7) . . ?
F00J B041 F00D 112.4(7) . . ?
F00J B041 F00F 111.4(6) . . ?
F00J B041 F017 108.2(7) . . ?
N042 C043 C044 176.0(15) . . ?
N045 C047 C046 174(2) . . ?

_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_TR_2017_Fe3_390nm_05mj_-500ps
_database_code_depnum_ccdc_archive 'CCDC 1942212'
loop_
_audit_author_name
_audit_author_address
'jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_05mj_-500ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_TR_2017_Fe3_390nm_05mj_-500ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.328 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_-500ps 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.89 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 03:56 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe2.90 N28'
_chemical_formula_weight         2177.07
_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 0.0052 0.0023 '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 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0546(4)
_cell_length_b                   14.5151(4)
_cell_length_c                   24.3279(6)
_cell_angle_alpha                91.319(2)
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                107.594(2)
_cell_volume                     4695.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3276
_diffrn_reflns_av_unetI/netI     0.6993
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            146708
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.470
_diffrn_reflns_theta_min         0.937
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.830
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8143
_reflns_number_total             17573
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         1.163
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.0104(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3061
_refine_ls_R_factor_gt           0.0878
_refine_ls_restrained_S_all      0.934
_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)+(0.1560P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.66577(6) 0.58183(5) 0.85162(4) 0.0510(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75274(6) 0.42052(6) 0.62474(4) 0.0542(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90297(7) 0.69646(6) 0.73366(4) 0.0479(3) Uani 0.9 1 d . . P . .
F004 F 0.8667(3) 0.9514(2) 0.56845(15) 0.0714(10) Uani 1 1 d . . . . .
F005 F 0.8318(3) 0.9752(2) 0.47705(15) 0.0723(10) Uani 1 1 d . . . . .
F006 F 0.3855(3) 0.7320(3) 0.63895(18) 0.0827(12) Uani 1 1 d . . . . .
F007 F 0.2784(3) 0.6995(3) 0.55819(16) 0.0812(12) Uani 1 1 d . . . . .
F008 F 0.7073(3) 0.8887(3) 0.52397(18) 0.0805(11) Uani 1 1 d . . . . .
F009 F 0.8315(3) 0.1060(3) 0.84736(18) 0.0869(13) Uani 1 1 d . . . . .
F00A F 0.8293(4) 0.8249(3) 0.50422(18) 0.0918(14) Uani 1 1 d . . . . .
F00B F 0.4094(3) 0.6400(3) 0.56713(18) 0.0906(13) Uani 1 1 d . . . . .
N00C N 0.6640(4) 0.4683(3) 0.88866(18) 0.0490(11) Uani 1 1 d . . . . .
F00D F 1.4252(4) 0.8241(3) 0.87048(19) 0.0962(14) Uani 1 1 d . . . . .
F00E F 0.9445(4) 0.1093(3) 0.92087(18) 0.0986(15) Uani 1 1 d . . . . .
F00F F 1.2710(3) 0.7663(3) 0.9001(2) 0.0936(14) Uani 1 1 d . . . . .
F00G F 0.8048(4) 0.1533(3) 0.9320(2) 0.0966(14) Uani 1 1 d . . . . .
F00H F 0.9294(3) 0.2497(3) 0.8909(2) 0.0942(13) Uani 1 1 d . . . . .
F00I F 0.2824(3) 0.5822(3) 0.61715(19) 0.0904(12) Uani 1 1 d . . . . .
F00J F 1.3455(4) 0.9268(3) 0.90071(19) 0.0924(13) Uani 1 1 d . . . . .
N00K N 0.5426(4) 0.5645(3) 0.8895(2) 0.0522(11) Uani 1 1 d . . . . .
N00L N 0.7252(4) 0.5434(3) 0.6463(2) 0.0537(12) Uani 1 1 d . . . . .
N00M N 0.8305(4) 0.4929(3) 0.5681(2) 0.0598(13) Uani 1 1 d . . . . .
N00N N 0.6591(3) 0.6970(3) 0.81875(19) 0.0487(11) Uani 1 1 d . . . . .
N00O N 1.0311(4) 0.6502(3) 0.7458(2) 0.0540(12) Uani 1 1 d . . . . .
N00P N 0.5774(4) 0.5266(3) 0.78251(19) 0.0511(11) Uani 1 1 d . . . . .
N00Q N 0.8356(4) 0.8075(3) 0.7228(2) 0.0578(13) Uani 1 1 d . . . . .
N00R N 0.4361(4) 0.2844(3) 0.6758(2) 0.0543(12) Uani 1 1 d . . . . .
N00S N 0.7903(3) 0.5579(3) 0.8284(2) 0.0509(11) Uani 1 1 d . . . . .
N00T N 0.6418(4) 0.3133(3) 0.7202(2) 0.0548(12) Uani 1 1 d . . . . .
H00T H 0.579692 0.311591 0.708759 0.066 Uiso 1 1 calc R . . . .
N00U N 0.8854(4) 0.4363(3) 0.6583(2) 0.0543(12) Uani 1 1 d . . . . .
N00V N 0.5264(4) 0.4391(3) 0.7578(2) 0.0524(12) Uani 1 1 d . . . . .
H00V H 0.533834 0.384152 0.768996 0.063 Uiso 1 1 calc R . . . .
N00W N 0.7770(4) 0.6318(3) 0.6719(2) 0.0527(12) Uani 1 1 d . . . . .
N00X N 0.7546(4) 0.6775(3) 0.9089(2) 0.0558(12) Uani 1 1 d . . . . .
N00Y N 0.7338(4) 0.2891(3) 0.5886(2) 0.0569(12) Uani 1 1 d . . . . .
N00Z N 0.7226(4) 0.3582(3) 0.6941(2) 0.0579(13) Uani 1 1 d . . . . .
N010 N 0.5125(4) 0.2544(3) 0.8024(2) 0.0572(13) Uani 1 1 d . . . . .
N011 N 0.8688(3) 0.6021(3) 0.8007(2) 0.0515(11) Uani 1 1 d . . . . .
N012 N 0.6209(4) 0.3948(3) 0.5872(2) 0.0554(12) Uani 1 1 d . . . . .
N013 N 1.0018(4) 0.7575(3) 0.6665(2) 0.0612(13) Uani 1 1 d . . . . .
N014 N 0.9944(4) 0.8253(3) 0.7959(2) 0.0603(13) Uani 1 1 d . . . . .
N015 N 1.1142(4) 0.4891(4) 0.9602(2) 0.0704(15) Uani 1 1 d . . . . .
N016 N 0.5080(4) 0.1310(4) 0.6762(2) 0.0666(14) Uani 1 1 d . . . . .
F017 F 1.4074(4) 0.8401(4) 0.9607(2) 0.1062(15) Uani 1 1 d . . . . .
C018 C 0.5917(4) 0.2206(4) 0.8001(2) 0.0497(13) Uani 1 1 d . . . . .
C019 C 0.4830(4) 0.6226(4) 0.8880(3) 0.0577(15) Uani 1 1 d . . . . .
H019 H 0.503456 0.682420 0.870869 0.069 Uiso 1 1 calc R . . . .
C01A C 0.5441(4) 0.5915(4) 0.7525(2) 0.0497(13) Uani 1 1 d . . . . .
C01B C 0.5910(5) 0.6911(4) 0.7733(2) 0.0523(14) Uani 1 1 d . . . . .
C01C C 0.5854(4) 0.4259(4) 0.9175(2) 0.0511(14) Uani 1 1 d . . . . .
C01D C 0.8162(5) 0.4871(4) 0.8567(2) 0.0545(14) Uani 1 1 d . . . . .
C01E C 0.7406(5) 0.4303(4) 0.8885(2) 0.0519(14) Uani 1 1 d . . . . .
C01F C 0.6394(5) 0.5530(4) 0.6173(2) 0.0559(14) Uani 1 1 d . . . . .
C01G C 0.7080(4) 0.7841(4) 0.8458(2) 0.0533(14) Uani 1 1 d . . . . .
C01H C 0.3771(5) 0.2021(4) 0.6468(3) 0.0543(14) Uani 1 1 d . . . . .
N01I N 0.3576(4) 0.3280(4) 0.8089(2) 0.0666(14) Uani 1 1 d . . . . .
C01J C 0.5123(5) 0.4792(4) 0.9163(2) 0.0526(14) Uani 1 1 d . . . . .
C01K C 0.3995(5) 0.3600(4) 0.6796(2) 0.0554(14) Uani 1 1 d . . . . .
C01L C 1.1002(5) 0.5627(5) 0.9631(3) 0.0631(16) Uani 1 1 d . . . . .
C01M C 0.4614(4) 0.4462(4) 0.7129(3) 0.0549(15) Uani 1 1 d . . . . .
C01N C 0.5694(4) 0.7719(4) 0.7526(3) 0.0527(14) Uani 1 1 d . . . . .
H01N H 0.522309 0.767255 0.720814 0.063 Uiso 1 1 calc R . . . .
C01O C 0.4221(5) 0.4515(4) 0.9394(2) 0.0550(14) Uani 1 1 d . . . . .
H01O H 0.402344 0.392075 0.956970 0.066 Uiso 1 1 calc R . . . .
C01P C 0.4703(4) 0.5427(4) 0.7082(3) 0.0537(14) Uani 1 1 d . . . . .
H01P H 0.434885 0.570497 0.681248 0.064 Uiso 1 1 calc R . . . .
C01Q C 0.7632(5) 0.7937(4) 0.6798(3) 0.0562(15) Uani 1 1 d . . . . .
C01R C 0.5813(5) 0.3421(4) 0.9449(3) 0.0584(15) Uani 1 1 d . . . . .
H01R H 0.525798 0.311847 0.964212 0.070 Uiso 1 1 calc R . . . .
C01S C 0.5744(5) 0.3075(4) 0.5598(3) 0.0606(16) Uani 1 1 d . . . . .
C01T C 0.4214(5) 0.1202(4) 0.6436(3) 0.0568(15) Uani 1 1 d . . . . .
C01U C 0.6916(4) 0.8682(4) 0.8272(3) 0.0550(15) Uani 1 1 d . . . . .
H01U H 0.727897 0.929289 0.845442 0.066 Uiso 1 1 calc R . . . .
C01V C 0.3934(5) 0.5975(4) 0.9107(3) 0.0609(16) Uani 1 1 d . . . . .
H01V H 0.352766 0.639262 0.908850 0.073 Uiso 1 1 calc R . . . .
C01W C 0.7230(5) 0.6938(4) 0.6572(3) 0.0560(15) Uani 1 1 d . . . . .
C01X C 0.8020(5) 0.3439(4) 0.7261(3) 0.0585(15) Uani 1 1 d . . . . .
C01Y C 0.7704(4) 0.7720(4) 0.8956(3) 0.0552(15) Uani 1 1 d . . . . .
C01Z C 0.7418(5) 0.3477(4) 0.9155(2) 0.0577(15) Uani 1 1 d . . . . .
H01Z H 0.796560 0.322267 0.914932 0.069 Uiso 1 1 calc R . . . .
C020 C 0.3738(5) 0.0364(4) 0.6089(3) 0.0585(15) Uani 1 1 d . . . . .
H020 H 0.312548 0.030419 0.586284 0.070 Uiso 1 1 calc R . . . .
C021 C 0.8982(5) 0.3891(4) 0.7052(3) 0.0554(15) Uani 1 1 d . . . . .
C022 C 0.6614(5) 0.3035(4) 0.9433(3) 0.0572(15) Uani 1 1 d . . . . .
H022 H 0.660058 0.246126 0.961653 0.069 Uiso 1 1 calc R . . . .
C023 C 1.1142(5) 0.6916(4) 0.7209(3) 0.0548(14) Uani 1 1 d . . . . .
C024 C 0.6362(4) 0.6458(4) 0.6228(3) 0.0547(14) Uani 1 1 d . . . . .
H024 H 0.585867 0.671603 0.606657 0.066 Uiso 1 1 calc R . . . .
C025 C 0.2820(5) 0.1941(4) 0.6212(3) 0.0574(15) Uani 1 1 d . . . . .
H025 H 0.242459 0.135590 0.601395 0.069 Uiso 1 1 calc R . . . .
C026 C 0.4373(4) 0.2062(4) 0.8322(3) 0.0585(15) Uani 1 1 d . . . . .
C027 C 0.4172(5) -0.0368(4) 0.6084(3) 0.0651(17) Uani 1 1 d . . . . .
H027 H 0.386939 -0.093646 0.584877 0.078 Uiso 1 1 calc R . . . .
C028 C 0.6685(5) 0.2717(4) 0.7661(2) 0.0556(15) Uani 1 1 d . . . . .
C029 C 0.3496(5) 0.2447(4) 0.8325(3) 0.0659(17) Uani 1 1 d . . . . .
C02A C 0.6216(5) 0.8615(4) 0.7818(3) 0.0574(15) Uani 1 1 d . . . . .
H02A H 0.608151 0.918576 0.769701 0.069 Uiso 1 1 calc R . . . .
C02B C 0.9130(4) 0.4874(4) 0.8495(2) 0.0517(14) Uani 1 1 d . . . . .
H02B H 0.949226 0.446897 0.865390 0.062 Uiso 1 1 calc R . . . .
C02C C 0.4281(5) 0.3557(5) 0.5328(3) 0.0659(17) Uani 1 1 d . . . . .
H02C H 0.361416 0.342026 0.514936 0.079 Uiso 1 1 calc R . . . .
C02D C 0.8751(5) 0.7351(4) 0.9898(3) 0.0597(15) Uani 1 1 d . . . . .
H02D H 0.909510 0.720106 1.022455 0.072 Uiso 1 1 calc R . . . .
C02E C 1.0378(5) 0.5965(4) 0.7902(3) 0.0577(15) Uani 1 1 d . . . . .
C02F C 0.5741(4) 0.4645(4) 0.5867(3) 0.0576(15) Uani 1 1 d . . . . .
C02G C 0.8061(5) 0.6623(4) 0.9554(3) 0.0602(16) Uani 1 1 d . . . . .
H02G H 0.794715 0.597394 0.965620 0.072 Uiso 1 1 calc R . . . .
C02H C 0.4786(5) 0.4475(5) 0.5602(3) 0.0610(16) Uani 1 1 d . . . . .
H02H H 0.446786 0.496671 0.560113 0.073 Uiso 1 1 calc R . . . .
C02I C 0.3045(5) 0.3571(4) 0.6540(3) 0.0601(16) Uani 1 1 d . . . . .
H02I H 0.281434 0.412067 0.656437 0.072 Uiso 1 1 calc R . . . .
C02J C 0.8384(5) 0.8495(4) 0.9287(3) 0.0589(15) Uani 1 1 d . . . . .
H02J H 0.846975 0.914391 0.919287 0.071 Uiso 1 1 calc R . . . .
C02K C 0.6390(5) 0.2462(4) 0.5621(3) 0.0578(15) Uani 1 1 d . . . . .
C02L C 0.9325(5) 0.5215(4) 0.5814(3) 0.0590(15) Uani 1 1 d . . . . .
C02M C 0.9443(4) 0.5600(4) 0.8140(3) 0.0544(14) Uani 1 1 d . . . . .
C02N C 1.1650(5) 0.7837(4) 0.6371(3) 0.0627(16) Uani 1 1 d . . . . .
H02N H 1.230565 0.777271 0.643038 0.075 Uiso 1 1 calc R . . . .
C02O C 0.8928(5) 0.8296(4) 0.9755(3) 0.0614(16) Uani 1 1 d . . . . .
H02O H 0.941783 0.880656 0.997532 0.074 Uiso 1 1 calc R . . . .
C02P C 0.3629(5) 0.5098(4) 0.9366(3) 0.0610(16) Uani 1 1 d . . . . .
H02P H 0.301080 0.491410 0.952001 0.073 Uiso 1 1 calc R . . . .
C02Q C 0.9599(5) 0.9035(4) 0.7928(3) 0.0632(16) Uani 1 1 d . . . . .
C02R C 0.9635(5) 0.4810(4) 0.6314(3) 0.0593(16) Uani 1 1 d . . . . .
C02S C 0.6018(5) 0.1405(4) 0.8285(3) 0.0579(15) Uani 1 1 d . . . . .
H02S H 0.659643 0.119788 0.827395 0.070 Uiso 1 1 calc R . . . .
C02T C 0.4773(5) 0.2861(5) 0.5326(3) 0.0643(16) Uani 1 1 d . . . . .
H02T H 0.445036 0.224446 0.514065 0.077 Uiso 1 1 calc R . . . .
C02U C 0.7299(5) 0.8697(4) 0.6593(3) 0.0634(16) Uani 1 1 d . . . . .
H02U H 0.677179 0.858336 0.629594 0.076 Uiso 1 1 calc R . . . .
C02V C 1.0953(5) 0.7473(4) 0.6731(3) 0.0575(15) Uani 1 1 d . . . . .
C02W C 0.9971(5) 0.9806(4) 0.8327(3) 0.0682(18) Uani 1 1 d . . . . .
H02W H 0.971695 1.034205 0.830390 0.082 Uiso 1 1 calc R . . . .
C02X C 0.7927(5) 0.5230(4) 0.5211(3) 0.0610(16) Uani 1 1 d . . . . .
H02X H 0.722167 0.500347 0.510492 0.073 Uiso 1 1 calc R . . . .
C02Y C 0.6111(6) 0.1513(4) 0.5387(3) 0.0695(18) Uani 1 1 d . . . . .
H02Y H 0.544763 0.121586 0.520995 0.083 Uiso 1 1 calc R . . . .
C02Z C 1.2070(5) 0.6781(4) 0.7392(3) 0.0600(15) Uani 1 1 d . . . . .
H02Z H 1.264134 0.704791 0.720412 0.072 Uiso 1 1 calc R . . . .
C030 C 1.1304(5) 0.5831(4) 0.8106(3) 0.0643(16) Uani 1 1 d . . . . .
H030 H 1.134872 0.545363 0.841630 0.077 Uiso 1 1 calc R . . . .
C031 C 0.7714(4) 0.2900(4) 0.7709(2) 0.0526(14) Uani 1 1 d . . . . .
H031 H 0.812338 0.269973 0.798765 0.063 Uiso 1 1 calc R . . . .
C032 C 0.8798(4) 0.8973(4) 0.7473(3) 0.0586(16) Uani 1 1 d . . . . .
C033 C 1.2133(5) 0.6251(4) 0.7850(3) 0.0643(16) Uani 1 1 d . . . . .
H033 H 1.276235 0.617876 0.798962 0.077 Uiso 1 1 calc R . . . .
C034 C 0.7998(5) 0.2384(4) 0.5901(3) 0.0618(16) Uani 1 1 d . . . . .
H034 H 0.866084 0.268390 0.607730 0.074 Uiso 1 1 calc R . . . .
C035 C 0.5244(5) 0.0922(4) 0.8585(3) 0.0611(16) Uani 1 1 d . . . . .
H035 H 0.527861 0.036943 0.877872 0.073 Uiso 1 1 calc R . . . .
C036 C 0.8501(5) 0.9761(4) 0.7282(3) 0.0678(18) Uani 1 1 d . . . . .
H036 H 0.880464 1.038848 0.745762 0.081 Uiso 1 1 calc R . . . .
C037 C 0.2445(5) 0.2722(4) 0.6247(3) 0.0637(16) Uani 1 1 d . . . . .
H037 H 0.179214 0.267675 0.607451 0.076 Uiso 1 1 calc R . . . .
N038 N 0.6359(5) 0.7821(5) 1.0042(3) 0.0866(19) Uani 1 1 d . . . . .
C039 C 0.7763(5) 0.9616(5) 0.6836(3) 0.0681(18) Uani 1 1 d . . . . .
H039 H 0.757550 1.014966 0.669596 0.082 Uiso 1 1 calc R . . . .
C03A C 0.7765(6) 0.1462(4) 0.5677(3) 0.0707(18) Uani 1 1 d . . . . .
H03A H 0.825713 0.113249 0.570192 0.085 Uiso 1 1 calc R . . . .
C03B C 0.9925(5) 0.3831(5) 0.7259(3) 0.0675(17) Uani 1 1 d . . . . .
H03B H 1.001380 0.349011 0.757892 0.081 Uiso 1 1 calc R . . . .
C03C C 1.0706(5) 0.9800(4) 0.8755(3) 0.0641(17) Uani 1 1 d . . . . .
H03C H 1.097359 1.033173 0.902011 0.077 Uiso 1 1 calc R . . . .
C03D C 1.1362(5) 0.8303(4) 0.5915(3) 0.0626(16) Uani 1 1 d . . . . .
H03D H 1.183017 0.856454 0.566257 0.075 Uiso 1 1 calc R . . . .
C03E C 1.1030(5) 0.9007(5) 0.8784(3) 0.0722(19) Uani 1 1 d . . . . .
H03E H 1.152018 0.896512 0.907510 0.087 Uiso 1 1 calc R . . . .
C03F C 0.4443(5) 0.1251(4) 0.8596(3) 0.0632(16) Uani 1 1 d . . . . .
H03F H 0.391164 0.091838 0.879805 0.076 Uiso 1 1 calc R . . . .
C03G C 1.0627(5) 0.8253(4) 0.8374(3) 0.0671(18) Uani 1 1 d . . . . .
H03G H 1.086278 0.770487 0.839764 0.080 Uiso 1 1 calc R . . . .
C03H C 1.0834(5) 0.6557(5) 0.9641(3) 0.0698(18) Uani 1 1 d . . . . .
H03H H 1.023813 0.652812 0.938351 0.105 Uiso 1 1 calc GR . . . .
H03N H 1.142118 0.704621 0.952937 0.105 Uiso 1 1 calc GR . . . .
H03V H 1.072944 0.673139 1.001628 0.105 Uiso 1 1 calc GR . . . .
C03I C 0.5046(5) -0.0263(5) 0.6421(3) 0.0686(18) Uani 1 1 d . . . . .
H03I H 0.534479 -0.076974 0.643361 0.082 Uiso 1 1 calc R . . . .
C03J C 0.9949(6) 0.5837(5) 0.5490(3) 0.0736(19) Uani 1 1 d . . . . .
H03J H 1.065564 0.603291 0.559226 0.088 Uiso 1 1 calc R . . . .
C03K C 1.0737(5) 0.4297(5) 0.6973(3) 0.0676(17) Uani 1 1 d . . . . .
H03K H 1.139215 0.427866 0.710452 0.081 Uiso 1 1 calc R . . . .
C03L C 0.6814(6) 0.1012(5) 0.5415(3) 0.0718(19) Uani 1 1 d . . . . .
H03L H 0.663979 0.036966 0.525627 0.086 Uiso 1 1 calc R . . . .
C03M C 0.1971(5) 0.3254(5) 0.8350(3) 0.0688(17) Uani 1 1 d . . . . .
H03M H 0.145131 0.354696 0.835162 0.083 Uiso 1 1 calc R . . . .
C03N C 0.6384(5) 0.8577(6) 0.9919(3) 0.0744(19) Uani 1 1 d . . . . .
C03O C 0.9750(5) 0.8010(5) 0.6208(3) 0.0735(19) Uani 1 1 d . . . . .
H03O H 0.908650 0.805439 0.614711 0.088 Uiso 1 1 calc R . . . .
C03P C 0.9559(5) 0.6179(5) 0.5021(3) 0.0728(19) Uani 1 1 d . . . . .
H03P H 0.998725 0.662134 0.480409 0.087 Uiso 1 1 calc R . . . .
C03Q C 0.2839(6) 0.3674(5) 0.8111(3) 0.079(2) Uani 1 1 d . . . . .
H03Q H 0.291267 0.427981 0.795194 0.095 Uiso 1 1 calc R . . . .
C03R C 0.8530(6) 0.5860(5) 0.4874(3) 0.0699(18) Uani 1 1 d . . . . .
H03R H 0.823839 0.606813 0.454901 0.084 Uiso 1 1 calc R . . . .
C03S C 0.2650(6) 0.1992(5) 0.8582(4) 0.089(2) Uani 1 1 d . . . . .
H03S H 0.260081 0.140097 0.875393 0.107 Uiso 1 1 calc R . . . .
C03T C 1.0599(5) 0.4786(5) 0.6500(3) 0.0642(17) Uani 1 1 d . . . . .
H03T H 1.115225 0.509767 0.630831 0.077 Uiso 1 1 calc R . . . .
C03U C 0.5491(6) 0.0588(5) 0.6746(3) 0.079(2) Uani 1 1 d . . . . .
H03U H 0.611358 0.066304 0.696612 0.095 Uiso 1 1 calc R . . . .
B03V B 0.3401(6) 0.6654(5) 0.5940(3) 0.0624(19) Uani 1 1 d . . . . .
C03W C 1.0416(5) 0.8390(5) 0.5828(3) 0.0705(18) Uani 1 1 d . . . . .
H03W H 1.021973 0.870116 0.551640 0.085 Uiso 1 1 calc R . . . .
C03X C 0.1906(6) 0.2392(5) 0.8584(4) 0.086(2) Uani 1 1 d . . . . .
H03X H 0.132403 0.207105 0.875171 0.103 Uiso 1 1 calc R . . . .
B03Y B 0.8070(6) 0.9089(5) 0.5187(3) 0.0607(18) Uani 1 1 d . . . . .
B03Z B 0.8767(6) 0.1539(6) 0.8978(3) 0.066(2) Uani 1 1 d . . . . .
C040 C 0.6399(6) 0.9540(5) 0.9746(4) 0.089(2) Uani 1 1 d . . . . .
H04A H 0.583458 0.948042 0.945973 0.134 Uiso 1 1 calc GR . . . .
H04B H 0.703288 0.985007 0.959801 0.134 Uiso 1 1 calc GR . . . .
H04C H 0.634053 0.993368 1.006601 0.134 Uiso 1 1 calc GR . . . .
B041 B 1.3616(6) 0.8402(6) 0.9063(4) 0.074(2) Uani 1 1 d . . . . .
N042 N 1.2045(9) 1.0027(12) 0.7495(6) 0.196(7) Uani 1 1 d . . . . .
C043 C 1.2676(12) 0.9672(9) 0.7539(4) 0.129(4) Uani 1 1 d . . . . .
C044 C 1.3561(9) 0.9292(8) 0.7569(5) 0.132(4) Uani 1 1 d . . . . .
H04D H 1.350909 0.888102 0.723468 0.198 Uiso 1 1 calc GR . . . .
H04E H 1.356973 0.891209 0.789581 0.198 Uiso 1 1 calc GR . . . .
H04F H 1.418354 0.983647 0.759503 0.198 Uiso 1 1 calc GR . . . .
N045 N 0.9958(8) 1.1981(7) 0.6500(8) 0.238(8) Uani 1 1 d . . . . .
C046 C 1.0557(7) 1.0514(7) 0.6495(5) 0.135(4) Uani 1 1 d . . . . .
H04G H 1.102182 1.061080 0.621389 0.203 Uiso 1 1 calc GR . . . .
H04H H 0.998270 0.993500 0.638817 0.203 Uiso 1 1 calc GR . . . .
H04I H 1.090528 1.043026 0.685307 0.203 Uiso 1 1 calc GR . . . .
C047 C 1.0219(8) 1.1317(8) 0.6540(8) 0.183(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00C 1.891(4) . ?
Fe01 N00K 2.001(5) . ?
Fe01 N00N 1.893(5) . ?
Fe01 N00P 1.975(5) . ?
Fe01 N00S 2.018(5) . ?
Fe01 N00X 1.979(5) . ?
Fe02 N00L 2.007(5) . ?
Fe02 N00M 1.974(6) . ?
Fe02 N00U 1.898(5) . ?
Fe02 N00Y 2.012(5) . ?
Fe02 N00Z 1.958(6) . ?
Fe02 N012 1.900(5) . ?
Fe03 N00O 2.099(5) . ?
Fe03 N00Q 2.111(5) . ?
Fe03 N00W 2.151(5) . ?
Fe03 N011 2.154(5) . ?
Fe03 N013 2.278(5) . ?
Fe03 N014 2.332(5) . ?
F004 B03Y 1.409(8) . ?
F005 B03Y 1.411(8) . ?
F006 B03V 1.402(8) . ?
F007 B03V 1.368(8) . ?
F008 B03Y 1.364(8) . ?
F009 B03Z 1.385(8) . ?
F00A B03Y 1.393(8) . ?
F00B B03V 1.361(9) . ?
N00C C01C 1.365(7) . ?
N00C C01E 1.350(7) . ?
F00D B041 1.378(10) . ?
F00E B03Z 1.385(8) . ?
F00F B041 1.386(9) . ?
F00G B03Z 1.375(9) . ?
F00H B03Z 1.388(9) . ?
F00I B03V 1.405(9) . ?
F00J B041 1.351(9) . ?
N00K C019 1.355(7) . ?
N00K C01J 1.384(7) . ?
N00L N00W 1.366(6) . ?
N00L C01F 1.376(8) . ?
N00M C02L 1.365(8) . ?
N00M C02X 1.346(8) . ?
N00N C01B 1.366(7) . ?
N00N C01G 1.357(7) . ?
N00O C023 1.356(8) . ?
N00O C02E 1.358(8) . ?
N00P N00V 1.346(6) . ?
N00P C01A 1.365(7) . ?
N00Q C01Q 1.343(8) . ?
N00Q C032 1.355(7) . ?
N00R C01H 1.360(7) . ?
N00R C01K 1.350(7) . ?
N00S N011 1.355(6) . ?
N00S C01D 1.365(7) . ?
N00T N00Z 1.359(7) . ?
N00T C028 1.353(7) . ?
N00U C021 1.367(7) . ?
N00U C02R 1.341(8) . ?
N00V C01M 1.373(7) . ?
N00W C01W 1.373(7) . ?
N00X C01Y 1.375(7) . ?
N00X C02G 1.337(8) . ?
N00Y C02K 1.369(8) . ?
N00Y C034 1.345(8) . ?
N00Z C01X 1.363(8) . ?
N010 C018 1.352(7) . ?
N010 C026 1.368(8) . ?
N011 C02M 1.390(7) . ?
N012 C01S 1.359(7) . ?
N012 C02F 1.363(7) . ?
N013 C02V 1.360(8) . ?
N013 C03O 1.366(8) . ?
N014 C02Q 1.362(7) . ?
N014 C03G 1.317(8) . ?
N015 C01L 1.146(8) . ?
N016 C01T 1.344(8) . ?
N016 C03U 1.343(8) . ?
F017 B041 1.409(10) . ?
C018 C028 1.460(8) . ?
C018 C02S 1.403(8) . ?
C019 C01V 1.379(9) . ?
C01A C01B 1.450(8) . ?
C01A C01P 1.421(8) . ?
C01B C01N 1.389(7) . ?
C01C C01J 1.460(8) . ?
C01C C01R 1.390(8) . ?
C01D C01E 1.443(9) . ?
C01D C02B 1.390(8) . ?
C01E C01Z 1.386(8) . ?
C01F C024 1.365(8) . ?
C01F C02F 1.464(8) . ?
C01G C01U 1.387(8) . ?
C01G C01Y 1.462(8) . ?
C01H C01T 1.505(8) . ?
C01H C025 1.381(8) . ?
N01I C029 1.330(8) . ?
N01I C03Q 1.331(9) . ?
C01J C01O 1.392(8) . ?
C01K C01M 1.456(8) . ?
C01K C02I 1.401(8) . ?
C01L C03H 1.439(8) . ?
C01M C01P 1.377(7) . ?
C01N C02A 1.414(8) . ?
C01O C02P 1.352(8) . ?
C01Q C01W 1.458(8) . ?
C01Q C02U 1.406(8) . ?
C01R C022 1.406(8) . ?
C01S C02K 1.449(9) . ?
C01S C02T 1.392(9) . ?
C01T C020 1.406(8) . ?
C01U C02A 1.380(8) . ?
C01V C02P 1.401(9) . ?
C01W C024 1.384(8) . ?
C01X C021 1.463(9) . ?
C01X C031 1.386(8) . ?
C01Y C02J 1.404(8) . ?
C01Z C022 1.374(9) . ?
C020 C027 1.376(8) . ?
C021 C03B 1.395(9) . ?
C023 C02V 1.477(8) . ?
C023 C02Z 1.404(8) . ?
C025 C037 1.391(8) . ?
C026 C029 1.500(9) . ?
C026 C03F 1.390(8) . ?
C027 C03I 1.368(9) . ?
C028 C031 1.381(9) . ?
C029 C03S 1.394(10) . ?
C02B C02M 1.376(8) . ?
C02C C02H 1.417(9) . ?
C02C C02T 1.386(9) . ?
C02D C02G 1.386(8) . ?
C02D C02O 1.378(8) . ?
C02E C02M 1.450(9) . ?
C02E C030 1.414(9) . ?
C02F C02H 1.373(8) . ?
C02I C037 1.392(8) . ?
C02J C02O 1.388(8) . ?
C02K C02Y 1.401(8) . ?
C02L C02R 1.447(9) . ?
C02L C03J 1.380(9) . ?
C02N C02V 1.377(9) . ?
C02N C03D 1.398(9) . ?
C02Q C02W 1.397(9) . ?
C02Q C032 1.473(9) . ?
C02R C03T 1.392(9) . ?
C02S C035 1.393(9) . ?
C02U C039 1.381(9) . ?
C02W C03C 1.389(9) . ?
C02X C03R 1.393(9) . ?
C02Y C03L 1.390(10) . ?
C02Z C033 1.379(9) . ?
C030 C033 1.364(9) . ?
C032 C036 1.402(8) . ?
C034 C03A 1.363(8) . ?
C035 C03F 1.353(8) . ?
C036 C039 1.384(9) . ?
N038 C03N 1.136(8) . ?
C03A C03L 1.375(10) . ?
C03B C03K 1.403(10) . ?
C03C C03E 1.360(8) . ?
C03D C03W 1.367(9) . ?
C03E C03G 1.402(9) . ?
C03I C03U 1.386(9) . ?
C03J C03P 1.381(10) . ?
C03K C03T 1.391(9) . ?
C03M C03Q 1.385(10) . ?
C03M C03X 1.369(9) . ?
C03N C040 1.463(10) . ?
C03O C03W 1.389(9) . ?
C03P C03R 1.382(10) . ?
C03S C03X 1.341(10) . ?
N042 C043 1.151(18) . ?
C043 C044 1.501(18) . ?
N045 C047 1.132(13) . ?
C046 C047 1.393(13) . ?

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
N00C Fe01 N00K 80.33(19) . . ?
N00C Fe01 N00N 174.8(2) . . ?
N00C Fe01 N00P 101.12(19) . . ?
N00C Fe01 N00S 79.36(19) . . ?
N00C Fe01 N00X 98.0(2) . . ?
N00K Fe01 N00S 159.68(19) . . ?
N00N Fe01 N00K 94.66(19) . . ?
N00N Fe01 N00P 79.96(19) . . ?
N00N Fe01 N00S 105.61(19) . . ?
N00N Fe01 N00X 80.9(2) . . ?
N00P Fe01 N00K 88.5(2) . . ?
N00P Fe01 N00S 96.29(19) . . ?
N00P Fe01 N00X 160.83(19) . . ?
N00X Fe01 N00K 94.21(19) . . ?
N00X Fe01 N00S 87.76(19) . . ?
N00L Fe02 N00Y 160.4(2) . . ?
N00M Fe02 N00L 87.3(2) . . ?
N00M Fe02 N00Y 94.99(19) . . ?
N00U Fe02 N00L 104.8(2) . . ?
N00U Fe02 N00M 80.0(2) . . ?
N00U Fe02 N00Y 94.8(2) . . ?
N00U Fe02 N00Z 80.3(2) . . ?
N00U Fe02 N012 174.7(2) . . ?
N00Z Fe02 N00L 95.92(19) . . ?
N00Z Fe02 N00M 160.2(2) . . ?
N00Z Fe02 N00Y 88.49(19) . . ?
N012 Fe02 N00L 80.37(19) . . ?
N012 Fe02 N00M 99.3(2) . . ?
N012 Fe02 N00Y 80.1(2) . . ?
N012 Fe02 N00Z 100.5(2) . . ?
N00O Fe03 N00Q 150.8(2) . . ?
N00O Fe03 N00W 123.91(18) . . ?
N00O Fe03 N011 78.31(18) . . ?
N00O Fe03 N013 72.16(18) . . ?
N00O Fe03 N014 85.02(18) . . ?
N00Q Fe03 N00W 77.26(19) . . ?
N00Q Fe03 N011 119.78(18) . . ?
N00Q Fe03 N013 89.26(18) . . ?
N00Q Fe03 N014 72.84(19) . . ?
N00W Fe03 N011 101.98(18) . . ?
N00W Fe03 N013 90.72(19) . . ?
N00W Fe03 N014 150.00(17) . . ?
N011 Fe03 N013 150.08(18) . . ?
N011 Fe03 N014 90.82(18) . . ?
N013 Fe03 N014 91.32(19) . . ?
C01C N00C Fe01 119.4(4) . . ?
C01E N00C Fe01 121.0(4) . . ?
C01E N00C C01C 119.5(5) . . ?
C019 N00K Fe01 127.3(4) . . ?
C019 N00K C01J 117.7(5) . . ?
C01J N00K Fe01 114.8(4) . . ?
N00W N00L Fe02 137.9(4) . . ?
N00W N00L C01F 107.0(4) . . ?
C01F N00L Fe02 113.0(4) . . ?
C02L N00M Fe02 115.1(4) . . ?
C02X N00M Fe02 126.4(4) . . ?
C02X N00M C02L 118.2(6) . . ?
C01B N00N Fe01 119.1(4) . . ?
C01G N00N Fe01 119.7(4) . . ?
C01G N00N C01B 120.1(5) . . ?
C023 N00O Fe03 121.8(4) . . ?
C023 N00O C02E 119.6(5) . . ?
C02E N00O Fe03 116.4(4) . . ?
N00V N00P Fe01 138.8(4) . . ?
N00V N00P C01A 105.5(5) . . ?
C01A N00P Fe01 114.9(4) . . ?
C01Q N00Q Fe03 116.3(4) . . ?
C01Q N00Q C032 120.0(5) . . ?
C032 N00Q Fe03 121.4(4) . . ?
C01K N00R C01H 118.3(5) . . ?
N011 N00S Fe01 138.9(3) . . ?
N011 N00S C01D 106.7(5) . . ?
C01D N00S Fe01 112.9(4) . . ?
C028 N00T N00Z 111.7(5) . . ?
C021 N00U Fe02 118.7(4) . . ?
C02R N00U Fe02 119.3(4) . . ?
C02R N00U C021 121.3(5) . . ?
N00P N00V C01M 111.5(4) . . ?
N00L N00W Fe03 139.8(4) . . ?
N00L N00W C01W 107.1(5) . . ?
C01W N00W Fe03 112.6(4) . . ?
C01Y N00X Fe01 113.8(4) . . ?
C02G N00X Fe01 129.0(4) . . ?
C02G N00X C01Y 117.0(5) . . ?
C02K N00Y Fe02 113.7(4) . . ?
C034 N00Y Fe02 128.3(4) . . ?
C034 N00Y C02K 117.9(5) . . ?
N00T N00Z Fe02 139.5(4) . . ?
N00T N00Z C01X 104.2(5) . . ?
C01X N00Z Fe02 115.9(4) . . ?
C018 N010 C026 118.5(5) . . ?
N00S N011 Fe03 139.9(4) . . ?
N00S N011 C02M 108.0(5) . . ?
C02M N011 Fe03 110.9(4) . . ?
C01S N012 Fe02 119.8(4) . . ?
C01S N012 C02F 120.1(5) . . ?
C02F N012 Fe02 120.1(4) . . ?
C02V N013 Fe03 115.7(4) . . ?
C02V N013 C03O 118.1(6) . . ?
C03O N013 Fe03 126.2(4) . . ?
C02Q N014 Fe03 113.6(4) . . ?
C03G N014 Fe03 127.8(4) . . ?
C03G N014 C02Q 117.8(5) . . ?
C03U N016 C01T 117.8(5) . . ?
N010 C018 C028 116.8(5) . . ?
N010 C018 C02S 122.8(5) . . ?
C02S C018 C028 120.4(5) . . ?
N00K C019 C01V 121.9(6) . . ?
N00P C01A C01B 113.5(5) . . ?
N00P C01A C01P 110.4(5) . . ?
C01P C01A C01B 136.0(5) . . ?
N00N C01B C01A 111.1(5) . . ?
N00N C01B C01N 122.5(5) . . ?
C01N C01B C01A 126.4(6) . . ?
N00C C01C C01J 112.6(5) . . ?
N00C C01C C01R 121.0(5) . . ?
C01R C01C C01J 126.3(6) . . ?
N00S C01D C01E 115.0(5) . . ?
N00S C01D C02B 111.5(5) . . ?
C02B C01D C01E 133.5(5) . . ?
N00C C01E C01D 110.5(5) . . ?
N00C C01E C01Z 122.4(6) . . ?
C01Z C01E C01D 127.1(6) . . ?
N00L C01F C02F 114.6(5) . . ?
C024 C01F N00L 111.1(5) . . ?
C024 C01F C02F 134.3(6) . . ?
N00N C01G C01U 120.8(5) . . ?
N00N C01G C01Y 110.6(5) . . ?
C01U C01G C01Y 128.5(5) . . ?
N00R C01H C01T 116.2(5) . . ?
N00R C01H C025 122.1(5) . . ?
C025 C01H C01T 121.7(5) . . ?
C029 N01I C03Q 118.5(6) . . ?
N00K C01J C01C 112.2(5) . . ?
N00K C01J C01O 121.8(5) . . ?
C01O C01J C01C 126.0(5) . . ?
N00R C01K C01M 117.9(5) . . ?
N00R C01K C02I 122.4(5) . . ?
C02I C01K C01M 119.7(5) . . ?
N015 C01L C03H 177.3(7) . . ?
N00V C01M C01K 120.7(5) . . ?
N00V C01M C01P 107.8(5) . . ?
C01P C01M C01K 131.5(6) . . ?
C01B C01N C02A 116.1(6) . . ?
C02P C01O C01J 119.5(6) . . ?
C01M C01P C01A 104.7(5) . . ?
N00Q C01Q C01W 114.1(5) . . ?
N00Q C01Q C02U 122.2(5) . . ?
C02U C01Q C01W 123.7(6) . . ?
C01C C01R C022 118.1(6) . . ?
N012 C01S C02K 111.6(5) . . ?
N012 C01S C02T 121.0(6) . . ?
C02T C01S C02K 127.4(6) . . ?
N016 C01T C01H 116.4(5) . . ?
N016 C01T C020 122.0(6) . . ?
C020 C01T C01H 121.6(6) . . ?
C02A C01U C01G 118.7(5) . . ?
C019 C01V C02P 119.5(6) . . ?
N00W C01W C01Q 117.6(5) . . ?
N00W C01W C024 110.6(5) . . ?
C024 C01W C01Q 131.9(5) . . ?
N00Z C01X C021 112.8(5) . . ?
N00Z C01X C031 111.5(6) . . ?
C031 C01X C021 135.7(6) . . ?
N00X C01Y C01G 114.3(5) . . ?
N00X C01Y C02J 121.9(6) . . ?
C02J C01Y C01G 123.8(5) . . ?
C022 C01Z C01E 118.1(6) . . ?
C027 C020 C01T 119.0(6) . . ?
N00U C021 C01X 111.2(5) . . ?
N00U C021 C03B 121.2(6) . . ?
C03B C021 C01X 127.5(6) . . ?
C01Z C022 C01R 120.9(6) . . ?
N00O C023 C02V 113.5(5) . . ?
N00O C023 C02Z 121.3(6) . . ?
C02Z C023 C02V 125.2(6) . . ?
C01F C024 C01W 104.3(5) . . ?
C01H C025 C037 119.7(6) . . ?
N010 C026 C029 116.8(5) . . ?
N010 C026 C03F 119.8(6) . . ?
C03F C026 C029 123.4(6) . . ?
C03I C027 C020 119.0(6) . . ?
N00T C028 C018 119.7(6) . . ?
N00T C028 C031 107.5(6) . . ?
C031 C028 C018 132.8(6) . . ?
N01I C029 C026 116.6(6) . . ?
N01I C029 C03S 120.5(6) . . ?
C03S C029 C026 122.8(6) . . ?
C01U C02A C01N 121.8(5) . . ?
C02M C02B C01D 103.9(5) . . ?
C02T C02C C02H 119.0(6) . . ?
C02O C02D C02G 118.7(6) . . ?
N00O C02E C02M 113.7(5) . . ?
N00O C02E C030 120.8(6) . . ?
C030 C02E C02M 125.5(6) . . ?
N012 C02F C01F 110.5(5) . . ?
N012 C02F C02H 121.2(6) . . ?
C02H C02F C01F 128.3(6) . . ?
N00X C02G C02D 124.2(6) . . ?
C02F C02H C02C 119.2(6) . . ?
C037 C02I C01K 118.7(5) . . ?
C02O C02J C01Y 118.9(6) . . ?
N00Y C02K C01S 114.4(5) . . ?
N00Y C02K C02Y 120.8(6) . . ?
C02Y C02K C01S 124.7(6) . . ?
N00M C02L C02R 112.8(6) . . ?
N00M C02L C03J 120.9(7) . . ?
C03J C02L C02R 126.3(7) . . ?
N011 C02M C02E 118.6(5) . . ?
C02B C02M N011 109.9(5) . . ?
C02B C02M C02E 131.5(5) . . ?
C02V C02N C03D 117.9(6) . . ?
C02D C02O C02J 119.2(6) . . ?
C01O C02P C01V 119.5(6) . . ?
N014 C02Q C02W 120.3(6) . . ?
N014 C02Q C032 115.5(5) . . ?
C02W C02Q C032 124.2(5) . . ?
N00U C02R C02L 112.1(5) . . ?
N00U C02R C03T 120.5(6) . . ?
C03T C02R C02L 127.2(6) . . ?
C035 C02S C018 117.9(6) . . ?
C02C C02T C01S 119.4(6) . . ?
C039 C02U C01Q 117.8(6) . . ?
N013 C02V C023 114.3(6) . . ?
N013 C02V C02N 122.5(6) . . ?
C02N C02V C023 123.2(6) . . ?
C03C C02W C02Q 121.0(6) . . ?
N00M C02X C03R 122.6(6) . . ?
C03L C02Y C02K 119.4(7) . . ?
C033 C02Z C023 118.5(6) . . ?
C033 C030 C02E 118.8(6) . . ?
C028 C031 C01X 105.1(5) . . ?
N00Q C032 C02Q 114.8(5) . . ?
N00Q C032 C036 120.3(6) . . ?
C036 C032 C02Q 124.9(6) . . ?
C030 C033 C02Z 120.9(6) . . ?
N00Y C034 C03A 123.5(6) . . ?
C03F C035 C02S 119.0(6) . . ?
C039 C036 C032 119.4(6) . . ?
C025 C037 C02I 118.8(6) . . ?
C02U C039 C036 120.2(6) . . ?
C034 C03A C03L 119.6(7) . . ?
C021 C03B C03K 117.1(7) . . ?
C03E C03C C02W 117.8(6) . . ?
C03W C03D C02N 121.0(6) . . ?
C03C C03E C03G 118.7(7) . . ?
C035 C03F C026 122.0(6) . . ?
N014 C03G C03E 124.4(6) . . ?
C027 C03I C03U 119.4(6) . . ?
C02L C03J C03P 120.9(7) . . ?
C03T C03K C03B 121.1(6) . . ?
C03A C03L C02Y 118.8(6) . . ?
C03X C03M C03Q 116.0(6) . . ?
N038 C03N C040 178.5(9) . . ?
N013 C03O C03W 122.1(6) . . ?
C03J C03P C03R 118.2(7) . . ?
N01I C03Q C03M 124.0(6) . . ?
C03P C03R C02X 119.1(7) . . ?
C03X C03S C029 119.7(7) . . ?
C03K C03T C02R 118.8(6) . . ?
N016 C03U C03I 122.7(7) . . ?
F006 B03V F00I 105.4(6) . . ?
F007 B03V F006 111.4(5) . . ?
F007 B03V F00I 109.3(6) . . ?
F00B B03V F006 111.8(6) . . ?
F00B B03V F007 111.1(6) . . ?
F00B B03V F00I 107.5(5) . . ?
C03D C03W C03O 118.3(6) . . ?
C03S C03X C03M 121.2(7) . . ?
F004 B03Y F005 108.0(5) . . ?
F008 B03Y F004 111.0(6) . . ?
F008 B03Y F005 109.1(6) . . ?
F008 B03Y F00A 110.7(5) . . ?
F00A B03Y F004 108.9(5) . . ?
F00A B03Y F005 109.1(6) . . ?
F009 B03Z F00E 108.7(6) . . ?
F009 B03Z F00H 110.9(6) . . ?
F00E B03Z F00H 108.0(6) . . ?
F00G B03Z F009 110.0(6) . . ?
F00G B03Z F00E 111.5(7) . . ?
F00G B03Z F00H 107.8(6) . . ?
F00D B041 F00F 111.0(7) . . ?
F00D B041 F017 107.8(6) . . ?
F00F B041 F017 107.4(7) . . ?
F00J B041 F00D 112.6(7) . . ?
F00J B041 F00F 110.3(6) . . ?
F00J B041 F017 107.4(7) . . ?
N042 C043 C044 174.3(16) . . ?
N045 C047 C046 171(2) . . ?

_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_tr_2013_fe3_100k_0
_database_code_depnum_ccdc_archive 'CCDC 1942214'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_100k_0  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_100k_0  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.293 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_100k_0  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        279 Ang**3
RESPONSE:  # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details  
;
_vrf_THETM01_tr_2013_fe3_100k_0  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_100k_0  
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.78 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_100k_0  
;
PROBLEM: FCF-based   Twin Law ( 1-2 2)[ 2-5 2] Est.d BASF       0.69 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_100k_0  
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_0  
;
PROBLEM: Hirshfeld Test Diff for    N36      --C113     .        5.1 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_100k_0  
;
PROBLEM: Large Hirshfeld Difference Fe3      --N22      .       0.16 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_100k_0  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_100k_0  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_100k_0  
;
PROBLEM: Large Average Ueq of Residue Including       F11      0.114 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_100k_0  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01327 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_100k_0  
;
PROBLEM: Large K Value in the Analysis of Variance ......     80.008 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 05:26 PM
# end Validation Reply Form

_audit_creation_date             2019-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1967.48
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.057
_cell_measurement_theta_min      1.723
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             4001
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2930
_diffrn_reflns_av_unetI/netI     0.2063
_diffrn_reflns_Laue_measured_fraction_full 0.683
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143485
_diffrn_reflns_point_group_measured_fraction_full 0.683
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        23.057
_diffrn_reflns_theta_max         23.057
_diffrn_reflns_theta_min         1.723
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.683
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5430
_reflns_number_total             8498
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1864
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.072
_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)+(0.1436P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2163
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
 C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82),
  C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A),
 C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110), C111(H111),
 C112(H112), C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50135(5) 0.17462(7) 0.26895(4) 0.0586(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48521(5) 0.59255(7) 0.23132(4) 0.0563(4) Uani 1 1 d . . . . .
N1 N 0.4951(3) 0.2476(4) 0.2067(2) 0.0568(16) Uani 1 1 d . . . . .
N2 N 0.4509(3) 0.2880(4) 0.1664(3) 0.0540(16) Uani 1 1 d . . . . .
H2 H 0.413293 0.293928 0.165259 0.065 Uiso 1 1 calc R . . . .
N3 N 0.5809(3) 0.1729(4) 0.2716(3) 0.0611(17) Uani 1 1 d . . . . .
N4 N 0.5359(3) 0.1001(4) 0.3327(3) 0.0623(17) Uani 1 1 d . . . . .
N5 N 0.3896(3) 0.4149(4) 0.0883(3) 0.0579(17) Uani 1 1 d . . . . .
N6 N 0.2952(3) 0.4976(4) 0.1033(2) 0.0611(17) Uani 1 1 d . . . . .
N11 N 0.3926(3) 0.4426(4) 0.1984(3) 0.0542(16) Uani 1 1 d . . . . .
H11 H 0.395780 0.427477 0.167189 0.065 Uiso 1 1 calc R . . . .
N12 N 0.4271(3) 0.5037(4) 0.2324(2) 0.0513(15) Uani 1 1 d . . . . .
N13 N 0.3252(3) 0.2864(4) 0.1568(3) 0.0591(17) Uani 1 1 d . . . . .
N14 N 0.3586(4) 0.1895(4) 0.0886(3) 0.078(2) Uani 1 1 d . . . . .
N15 N 0.4803(3) 0.6128(4) 0.2997(2) 0.0530(16) Uani 1 1 d . . . . .
N16 N 0.5407(3) 0.6911(4) 0.2542(3) 0.0594(17) Uani 1 1 d . . . . .
N21 N 0.5536(3) 0.5124(4) 0.2481(3) 0.0562(16) Uani 1 1 d . . . . .
N22 N 0.5918(3) 0.4718(4) 0.2920(3) 0.0575(16) Uani 1 1 d . . . . .
N23 N 0.4896(3) 0.5776(4) 0.1621(3) 0.0530(16) Uani 1 1 d . . . . .
N24 N 0.4181(3) 0.6661(4) 0.1889(3) 0.0583(16) Uani 1 1 d . . . . .
N25 N 0.6666(3) 0.3397(4) 0.3589(3) 0.0678(19) Uani 1 1 d . . . . .
N26 N 0.6302(4) 0.2583(6) 0.4306(3) 0.098(2) Uani 1 1 d . . . . .
N31 N 0.5396(3) 0.3327(4) 0.3445(3) 0.0592(17) Uani 1 1 d . . . . .
N32 N 0.5008(3) 0.2729(4) 0.3156(2) 0.0572(16) Uani 1 1 d . . . . .
N33 N 0.5900(3) 0.4895(5) 0.4010(3) 0.0666(18) Uani 1 1 d . . . . .
N35 N 0.4215(3) 0.1677(4) 0.2675(3) 0.0535(16) Uani 1 1 d . . . . .
N36 N 0.4731(3) 0.0769(4) 0.2199(3) 0.0611(17) Uani 1 1 d . . . . .
C1 C 0.5315(4) 0.2981(5) 0.1447(3) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.558666 0.311284 0.126349 0.075 Uiso 1 1 calc R . . . .
C2 C 0.5449(4) 0.2547(5) 0.1939(3) 0.060(2) Uani 1 1 d . . . . .
C3 C 0.4714(4) 0.3179(5) 0.1283(3) 0.061(2) Uani 1 1 d . . . . .
C4 C 0.5983(4) 0.2123(5) 0.2334(3) 0.061(2) Uani 1 1 d . . . . .
C5 C 0.6562(4) 0.2095(5) 0.2333(4) 0.069(2) Uani 1 1 d . . . . .
H5 H 0.667494 0.240506 0.207043 0.082 Uiso 1 1 calc R . . . .
C6 C 0.6976(4) 0.1596(6) 0.2730(4) 0.080(3) Uani 1 1 d . . . . .
H6 H 0.737888 0.154253 0.273276 0.095 Uiso 1 1 calc R . . . .
C7 C 0.6815(4) 0.1172(5) 0.3121(3) 0.069(2) Uani 1 1 d . . . . .
H7 H 0.710480 0.083872 0.339739 0.083 Uiso 1 1 calc R . . . .
C8 C 0.6240(4) 0.1242(5) 0.3105(3) 0.062(2) Uani 1 1 d . . . . .
C9 C 0.5962(5) 0.0830(5) 0.3470(4) 0.069(2) Uani 1 1 d . . . . .
C10 C 0.6263(4) 0.0282(6) 0.3899(4) 0.076(2) Uani 1 1 d . . . . .
H10 H 0.667690 0.013948 0.397393 0.092 Uiso 1 1 calc R . . . .
C11 C 0.5965(5) -0.0050(6) 0.4212(4) 0.082(3) Uani 1 1 d . . . . .
H11A H 0.617303 -0.040387 0.451831 0.098 Uiso 1 1 calc R . . . .
C12 C 0.5359(5) 0.0130(6) 0.4084(4) 0.084(3) Uani 1 1 d . . . . .
H12 H 0.514006 -0.010436 0.429395 0.101 Uiso 1 1 calc R . . . .
C13 C 0.5073(4) 0.0665(5) 0.3637(3) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.465496 0.079533 0.355069 0.087 Uiso 1 1 calc R . . . .
C14 C 0.4313(4) 0.3631(5) 0.0802(3) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.4324(4) 0.3479(5) 0.0288(3) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.462576 0.310962 0.024050 0.074 Uiso 1 1 calc R . . . .
C16 C 0.3904(4) 0.3858(5) -0.0150(3) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.390571 0.375385 -0.050585 0.074 Uiso 1 1 calc R . . . .
C17 C 0.3477(4) 0.4392(5) -0.0073(3) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.318096 0.466629 -0.037578 0.069 Uiso 1 1 calc R . . . .
C18 C 0.3481(4) 0.4532(5) 0.0454(4) 0.060(2) Uani 1 1 d . . . . .
C19 C 0.3019(4) 0.5078(5) 0.0554(3) 0.061(2) Uani 1 1 d . . . . .
C20 C 0.2658(4) 0.5654(5) 0.0167(3) 0.065(2) Uani 1 1 d . . . . .
H20 H 0.272280 0.573510 -0.016710 0.078 Uiso 1 1 calc R . . . .
C21 C 0.2212(4) 0.6101(5) 0.0268(4) 0.071(2) Uani 1 1 d . . . . .
H21 H 0.196344 0.649557 0.000436 0.086 Uiso 1 1 calc R . . . .
C22 C 0.2119(4) 0.5984(5) 0.0753(4) 0.070(2) Uani 1 1 d . . . . .
H22 H 0.180289 0.627756 0.082836 0.084 Uiso 1 1 calc R . . . .
C23 C 0.2508(4) 0.5421(6) 0.1123(4) 0.073(2) Uani 1 1 d . . . . .
H23 H 0.245739 0.534436 0.146359 0.088 Uiso 1 1 calc R . . . .
C31 C 0.3605(4) 0.4477(5) 0.2676(3) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.338159 0.437702 0.290839 0.073 Uiso 1 1 calc R . . . .
C32 C 0.3529(4) 0.4083(5) 0.2188(3) 0.057(2) Uani 1 1 d . . . . .
C33 C 0.4079(4) 0.5053(5) 0.2754(3) 0.054(2) Uani 1 1 d . . . . .
C34 C 0.3084(4) 0.3430(6) 0.1889(3) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.2529(4) 0.3376(6) 0.1945(3) 0.067(2) Uani 1 1 d . . . . .
H35 H 0.242916 0.376168 0.218438 0.081 Uiso 1 1 calc R . . . .
C36 C 0.2116(4) 0.2763(6) 0.1654(3) 0.071(2) Uani 1 1 d . . . . .
H36 H 0.172567 0.273151 0.168398 0.085 Uiso 1 1 calc R . . . .
C37 C 0.2271(4) 0.2198(5) 0.1321(3) 0.067(2) Uani 1 1 d . . . . .
H37 H 0.199135 0.176691 0.112095 0.080 Uiso 1 1 calc R . . . .
C38 C 0.2856(4) 0.2264(5) 0.1279(3) 0.061(2) Uani 1 1 d . . . . .
C39 C 0.3041(5) 0.1719(5) 0.0905(3) 0.066(2) Uani 1 1 d . . . . .
C40 C 0.2669(4) 0.1091(6) 0.0588(4) 0.076(2) Uani 1 1 d . . . . .
H40 H 0.228300 0.097666 0.061155 0.091 Uiso 1 1 calc R . . . .
C41 C 0.2872(5) 0.0625(5) 0.0231(4) 0.081(3) Uani 1 1 d . . . . .
H41 H 0.262039 0.019120 0.000290 0.097 Uiso 1 1 calc R . . . .
C42 C 0.3430(5) 0.0789(6) 0.0207(4) 0.076(2) Uani 1 1 d . . . . .
H42 H 0.357911 0.047679 -0.003130 0.092 Uiso 1 1 calc R . . . .
C43 C 0.3765(4) 0.1428(6) 0.0546(4) 0.087(3) Uani 1 1 d . . . . .
H43 H 0.415671 0.154600 0.053590 0.104 Uiso 1 1 calc R . . . .
C44 C 0.4397(3) 0.5693(5) 0.3158(3) 0.0528(19) Uani 1 1 d . . . . .
C45 C 0.4321(4) 0.5871(5) 0.3638(3) 0.063(2) Uani 1 1 d . . . . .
H45 H 0.403256 0.555352 0.374052 0.076 Uiso 1 1 calc R . . . .
C46 C 0.4661(4) 0.6506(5) 0.3970(3) 0.066(2) Uani 1 1 d . . . . .
H46 H 0.461947 0.662801 0.431012 0.079 Uiso 1 1 calc R . . . .
C47 C 0.5070(4) 0.6973(5) 0.3801(3) 0.073(2) Uani 1 1 d . . . . .
H47 H 0.530891 0.742291 0.402375 0.087 Uiso 1 1 calc R . . . .
C48 C 0.5125(4) 0.6783(5) 0.3315(3) 0.061(2) Uani 1 1 d . . . . .
C49 C 0.5502(4) 0.7217(5) 0.3052(3) 0.064(2) Uani 1 1 d . . . . .
C50 C 0.5909(4) 0.7886(6) 0.3283(4) 0.081(3) Uani 1 1 d . . . . .
H50 H 0.596645 0.807971 0.364151 0.097 Uiso 1 1 calc R . . . .
C51 C 0.6221(5) 0.8260(6) 0.3000(4) 0.088(3) Uani 1 1 d . . . . .
H51 H 0.649860 0.872166 0.314965 0.106 Uiso 1 1 calc R . . . .
C52 C 0.6120(5) 0.7945(6) 0.2482(4) 0.090(3) Uani 1 1 d . . . . .
H52 H 0.633431 0.819446 0.227188 0.108 Uiso 1 1 calc R . . . .
C53 C 0.5721(4) 0.7286(5) 0.2266(4) 0.072(2) Uani 1 1 d . . . . .
H53 H 0.566386 0.708729 0.190829 0.086 Uiso 1 1 calc R . . . .
C61 C 0.6255(4) 0.4452(5) 0.2254(4) 0.063(2) Uani 1 1 d . . . . .
H61 H 0.649056 0.424055 0.205186 0.075 Uiso 1 1 calc R . . . .
C62 C 0.5744(4) 0.4945(5) 0.2071(3) 0.058(2) Uani 1 1 d . . . . .
C63 C 0.6355(4) 0.4327(5) 0.2798(4) 0.063(2) Uani 1 1 d . . . . .
C64 C 0.5352(4) 0.5315(5) 0.1559(3) 0.056(2) Uani 1 1 d . . . . .
C65 C 0.5391(4) 0.5204(5) 0.1046(3) 0.061(2) Uani 1 1 d . . . . .
H65 H 0.569787 0.484725 0.099709 0.074 Uiso 1 1 calc R . . . .
C66 C 0.4972(4) 0.5626(5) 0.0611(3) 0.066(2) Uani 1 1 d . . . . .
H66 H 0.500382 0.558011 0.026111 0.079 Uiso 1 1 calc R . . . .
C67 C 0.4515(4) 0.6108(5) 0.0670(3) 0.063(2) Uani 1 1 d . . . . .
H67 H 0.422002 0.638244 0.036696 0.076 Uiso 1 1 calc R . . . .
C68 C 0.4494(4) 0.6183(5) 0.1190(3) 0.059(2) Uani 1 1 d . . . . .
C69 C 0.4064(4) 0.6702(5) 0.1354(4) 0.063(2) Uani 1 1 d . . . . .
C70 C 0.3583(5) 0.7165(5) 0.1015(4) 0.075(2) Uani 1 1 d . . . . .
H70 H 0.351661 0.718290 0.063691 0.090 Uiso 1 1 calc R . . . .
C71 C 0.3196(4) 0.7602(5) 0.1207(4) 0.077(2) Uani 1 1 d . . . . .
H71 H 0.285777 0.791687 0.097199 0.092 Uiso 1 1 calc R . . . .
C72 C 0.3323(4) 0.7563(5) 0.1766(4) 0.071(2) Uani 1 1 d . . . . .
H72 H 0.307036 0.786203 0.192055 0.085 Uiso 1 1 calc R . . . .
C73 C 0.3806(4) 0.7101(5) 0.2090(3) 0.060(2) Uani 1 1 d . . . . .
H73 H 0.388397 0.708312 0.247076 0.072 Uiso 1 1 calc R . . . .
C74 C 0.6824(4) 0.3830(5) 0.3216(4) 0.065(2) Uani 1 1 d . . . . .
C75 C 0.7405(5) 0.3808(5) 0.3203(4) 0.081(3) Uani 1 1 d . . . . .
H75 H 0.749992 0.408885 0.292048 0.097 Uiso 1 1 calc R . . . .
C76 C 0.7847(4) 0.3359(6) 0.3618(4) 0.086(3) Uani 1 1 d . . . . .
H76 H 0.825511 0.334991 0.363053 0.103 Uiso 1 1 calc R . . . .
C77 C 0.7695(5) 0.2936(6) 0.4004(4) 0.082(3) Uani 1 1 d . . . . .
H77 H 0.799794 0.262922 0.428541 0.098 Uiso 1 1 calc R . . . .
C78 C 0.7103(4) 0.2944(6) 0.3994(4) 0.074(3) Uani 1 1 d . . . . .
C79 C 0.6896(5) 0.2508(6) 0.4382(4) 0.074(2) Uani 1 1 d . . . . .
C80 C 0.7277(4) 0.2037(5) 0.4817(4) 0.076(2) Uani 1 1 d . . . . .
H80 H 0.769711 0.199233 0.487192 0.091 Uiso 1 1 calc R . . . .
C81 C 0.7048(5) 0.1635(6) 0.5167(4) 0.081(3) Uani 1 1 d . . . . .
H81 H 0.730636 0.130734 0.546613 0.097 Uiso 1 1 calc R . . . .
C82 C 0.6450(6) 0.1710(6) 0.5082(4) 0.088(3) Uani 1 1 d . . . . .
H82 H 0.627716 0.143101 0.531554 0.105 Uiso 1 1 calc R . . . .
C83 C 0.6107(5) 0.2193(7) 0.4656(4) 0.105(3) Uani 1 1 d . . . . .
H83 H 0.568984 0.225681 0.460549 0.126 Uiso 1 1 calc R . . . .
C91 C 0.4600(4) 0.3425(5) 0.3696(3) 0.063(2) Uani 1 1 d . . . . .
H91 H 0.432933 0.358602 0.387544 0.075 Uiso 1 1 calc R . . . .
C92 C 0.5169(4) 0.3763(5) 0.3777(3) 0.063(2) Uani 1 1 d . . . . .
C93 C 0.4511(4) 0.2800(5) 0.3295(3) 0.056(2) Uani 1 1 d . . . . .
C94 C 0.5525(4) 0.4415(5) 0.4173(3) 0.066(2) Uani 1 1 d . . . . .
C95 C 0.5474(4) 0.4456(6) 0.4661(4) 0.087(3) Uani 1 1 d . . . . .
H95 H 0.521165 0.407381 0.475759 0.104 Uiso 1 1 calc R . . . .
C96 C 0.5822(5) 0.5086(7) 0.5029(3) 0.088(3) Uani 1 1 d . . . . .
H96 H 0.578468 0.515769 0.537493 0.105 Uiso 1 1 calc R . . . .
C97 C 0.6206(4) 0.5582(6) 0.4882(4) 0.079(3) Uani 1 1 d . . . . .
H97 H 0.645089 0.600522 0.512545 0.095 Uiso 1 1 calc R . . . .
C98 C 0.6242(4) 0.5472(6) 0.4373(3) 0.068(2) Uani 1 1 d . . . . .
C99A C 0.6674(4) 0.5994(6) 0.4201(4) 0.075(2) Uani 1 1 d . . . . .
C11A C 0.7347(5) 0.7178(7) 0.4295(5) 0.115(4) Uani 1 1 d . . . . .
H11B H 0.752954 0.769795 0.447558 0.138 Uiso 1 1 calc R . . . .
C12A C 0.7492(5) 0.6883(7) 0.3878(4) 0.100(3) Uani 1 1 d . . . . .
H12A H 0.776435 0.718863 0.374844 0.120 Uiso 1 1 calc R . . . .
N34A N 0.6840(4) 0.5671(5) 0.3801(3) 0.097(3) Uani 1 1 d . . . . .
C10B C 0.6944(5) 0.6746(7) 0.4467(4) 0.101(3) Uani 1 1 d . . . . .
H10B H 0.684941 0.695866 0.476651 0.122 Uiso 1 1 calc R . . . .
C104 C 0.4038(4) 0.2197(5) 0.3008(3) 0.060(2) Uani 1 1 d . . . . .
C105 C 0.3471(4) 0.2107(5) 0.3052(3) 0.065(2) Uani 1 1 d . . . . .
H105 H 0.335387 0.246819 0.329113 0.077 Uiso 1 1 calc R . . . .
C106 C 0.3083(4) 0.1487(6) 0.2743(3) 0.070(2) Uani 1 1 d . . . . .
H106 H 0.268642 0.143096 0.275471 0.084 Uiso 1 1 calc R . . . .
C107 C 0.3275(4) 0.0932(5) 0.2408(3) 0.070(2) Uani 1 1 d . . . . .
H107 H 0.301304 0.048901 0.219990 0.084 Uiso 1 1 calc R . . . .
C108 C 0.3843(4) 0.1038(5) 0.2385(3) 0.059(2) Uani 1 1 d . . . . .
C109 C 0.4145(4) 0.0535(5) 0.2083(3) 0.063(2) Uani 1 1 d . . . . .
C110 C 0.3869(4) -0.0109(6) 0.1719(3) 0.073(2) Uani 1 1 d . . . . .
H110 H 0.345479 -0.025461 0.163775 0.088 Uiso 1 1 calc R . . . .
C111 C 0.4223(5) -0.0538(5) 0.1472(4) 0.084(3) Uani 1 1 d . . . . .
H111 H 0.405015 -0.099653 0.122225 0.100 Uiso 1 1 calc R . . . .
C112 C 0.4808(5) -0.0313(6) 0.1582(4) 0.080(3) Uani 1 1 d . . . . .
H112 H 0.504839 -0.060507 0.141063 0.095 Uiso 1 1 calc R . . . .
C113 C 0.5049(4) 0.0347(5) 0.1947(4) 0.071(2) Uani 1 1 d . . . . .
H113 H 0.545959 0.051038 0.202289 0.085 Uiso 1 1 calc R . . . .
B1 B 0.5411(6) 0.8035(6) 0.0835(4) 0.078(3) Uani 1 1 d . . . . .
F11 F 0.4898(2) 0.7999(3) 0.0933(3) 0.1056(18) Uani 1 1 d . . . . .
F12 F 0.5319(5) 0.8070(5) 0.0299(3) 0.190(4) Uani 1 1 d . . . . .
F13 F 0.5790(2) 0.7319(3) 0.10603(19) 0.0797(13) Uani 1 1 d . . . . .
F14 F 0.5723(2) 0.8780(3) 0.1081(3) 0.117(2) Uani 1 1 d . . . . .
B2 B 0.7909(6) 0.9176(8) 0.3676(5) 0.083(3) Uani 1 1 d . . . . .
F21 F 0.7470(2) 0.9200(3) 0.38942(19) 0.0828(14) Uani 1 1 d . . . . .
F22 F 0.8400(3) 0.8741(4) 0.3995(4) 0.158(3) Uani 1 1 d . . . . .
F23 F 0.7696(3) 0.8752(5) 0.3187(3) 0.162(3) Uani 1 1 d . . . . .
F24 F 0.8083(2) 1.0012(3) 0.36120(19) 0.0873(14) Uani 1 1 d . . . . .
B3 B 0.2148(5) 0.9289(6) 0.1314(4) 0.063(3) Uani 1 1 d . . . . .
F31 F 0.1668(2) 0.8732(3) 0.11567(18) 0.0940(15) Uani 1 1 d . . . . .
F32 F 0.2507(2) 0.9137(3) 0.18487(18) 0.0719(12) Uani 1 1 d . . . . .
F33 F 0.2465(2) 0.9261(3) 0.09730(18) 0.0756(13) Uani 1 1 d . . . . .
F34 F 0.1910(2) 1.0148(3) 0.12970(18) 0.0841(14) Uani 1 1 d . . . . .
B0AA B 0.5510(5) 0.8068(7) 0.5144(4) 0.065(3) Uani 1 1 d . . . . .
F5 F 0.4992(3) 0.8542(4) 0.4820(3) 0.123(2) Uani 1 1 d . . . . .
F6 F 0.5305(3) 0.7248(3) 0.51453(19) 0.0973(16) Uani 1 1 d . . . . .
F1 F 0.5731(2) 0.8400(3) 0.56481(19) 0.0890(15) Uani 1 1 d . . . . .
F2 F 0.5904(2) 0.8099(3) 0.4874(2) 0.0968(16) Uani 1 1 d . . . . .
C0AA C 0.7230(6) 0.6131(8) 0.3650(5) 0.124(4) Uani 1 1 d . . . . .
H0AA H 0.733435 0.591034 0.335620 0.149 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6083(6) 0.4108(9) 0.3625(5) 0.077(7) Uani 0.091(5) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.943(6) . ?
Fe1 N3 1.850(7) . ?
Fe1 N4 1.952(6) . ?
Fe1 N32 1.946(6) . ?
Fe1 N35 1.870(6) . ?
Fe1 N36 1.935(7) . ?
Fe2 N12 1.939(6) . ?
Fe2 N15 1.865(5) . ?
Fe2 N16 1.949(6) . ?
Fe2 N21 1.949(6) . ?
Fe2 N23 1.870(6) . ?
Fe2 N24 1.941(6) . ?
N1 N2 1.345(8) . ?
N1 C2 1.334(9) . ?
N2 H2 0.8800 . ?
N2 C3 1.339(9) . ?
N3 C4 1.352(9) . ?
N3 C8 1.378(10) . ?
N4 C9 1.359(10) . ?
N4 C13 1.332(9) . ?
N5 C14 1.339(9) . ?
N5 C18 1.339(10) . ?
N6 C19 1.330(9) . ?
N6 C23 1.339(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.350(8) . ?
N11 C32 1.340(9) . ?
N12 C33 1.358(8) . ?
N13 C34 1.363(9) . ?
N13 C38 1.340(9) . ?
N14 C39 1.331(10) . ?
N14 C43 1.324(10) . ?
N15 C44 1.350(9) . ?
N15 C48 1.356(9) . ?
N16 C49 1.360(9) . ?
N16 C53 1.337(9) . ?
N21 N22 1.338(8) . ?
N21 C62 1.361(9) . ?
N22 C63 1.327(9) . ?
N22 Fe3 1.987(15) . ?
N23 C64 1.344(9) . ?
N23 C68 1.345(10) . ?
N24 C69 1.334(10) . ?
N24 C73 1.359(9) . ?
N25 C74 1.343(10) . ?
N25 C78 1.377(10) . ?
N25 Fe3 1.783(15) . ?
N26 C79 1.346(11) . ?
N26 C83 1.308(11) . ?
N31 N32 1.328(8) . ?
N31 C92 1.348(9) . ?
N31 Fe3 1.933(15) . ?
N32 C93 1.351(9) . ?
N33 C94 1.334(9) . ?
N33 C98 1.341(10) . ?
N33 Fe3 1.725(14) . ?
N35 C104 1.355(9) . ?
N35 C108 1.356(9) . ?
N36 C109 1.353(10) . ?
N36 C113 1.329(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(11) . ?
C1 C3 1.359(11) . ?
C2 C4 1.470(11) . ?
C3 C14 1.456(11) . ?
C4 C5 1.365(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.346(10) . ?
C8 C9 1.480(11) . ?
C9 C10 1.383(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.357(11) . ?
C11 H11A 0.9500 . ?
C11 C12 1.372(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.354(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(10) . ?
C18 C19 1.469(11) . ?
C19 C20 1.388(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.358(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.369(10) . ?
C31 C33 1.379(10) . ?
C32 C34 1.463(11) . ?
C33 C44 1.444(10) . ?
C34 C35 1.369(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.425(11) . ?
C38 C39 1.469(11) . ?
C39 C40 1.367(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.360(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.371(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.363(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.395(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.358(10) . ?
C48 C49 1.464(10) . ?
C49 C50 1.389(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.345(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.360(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.358(10) . ?
C61 C63 1.376(11) . ?
C62 C64 1.450(11) . ?
C63 C74 1.465(12) . ?
C63 Fe3 2.497(16) . ?
C64 C65 1.393(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.361(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(10) . ?
C68 C69 1.467(11) . ?
C69 C70 1.366(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.364(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.390(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.355(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(11) . ?
C74 Fe3 2.390(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.395(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.355(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(12) . ?
C78 C79 1.442(12) . ?
C79 C80 1.379(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.367(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.351(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.347(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.382(11) . ?
C91 C93 1.383(10) . ?
C92 C94 1.474(11) . ?
C92 Fe3 2.383(16) . ?
C93 C104 1.439(10) . ?
C94 C95 1.328(11) . ?
C94 Fe3 2.316(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.406(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.341(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.378(11) . ?
C98 C99A 1.485(12) . ?
C99A N34A 1.341(10) . ?
C99A C10B 1.382(12) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.337(12) . ?
C11A C10B 1.358(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.345(12) . ?
N34A C0AA 1.326(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.386(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.368(11) . ?
C106 H106 0.9500 . ?
C106 C107 1.409(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.370(10) . ?
C108 C109 1.461(11) . ?
C109 C110 1.369(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.389(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.350(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.372(11) . ?
C113 H113 0.9500 . ?
B1 F11 1.323(12) . ?
B1 F12 1.345(11) . ?
B1 F13 1.409(12) . ?
B1 F14 1.388(11) . ?
B2 F21 1.347(12) . ?
B2 F22 1.342(14) . ?
B2 F23 1.368(12) . ?
B2 F24 1.375(12) . ?
B3 F31 1.359(10) . ?
B3 F32 1.379(11) . ?
B3 F33 1.355(10) . ?
B3 F34 1.427(10) . ?
B0AA F5 1.416(11) . ?
B0AA F6 1.348(10) . ?
B0AA F1 1.339(11) . ?
B0AA F2 1.354(10) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 160.6(3) . . ?
N1 Fe1 N32 93.8(2) . . ?
N3 Fe1 N1 79.3(3) . . ?
N3 Fe1 N4 81.4(3) . . ?
N3 Fe1 N32 102.7(3) . . ?
N3 Fe1 N35 175.8(3) . . ?
N3 Fe1 N36 96.8(3) . . ?
N32 Fe1 N4 90.5(2) . . ?
N35 Fe1 N1 103.9(3) . . ?
N35 Fe1 N4 95.5(3) . . ?
N35 Fe1 N32 80.0(3) . . ?
N35 Fe1 N36 80.6(3) . . ?
N36 Fe1 N1 89.0(3) . . ?
N36 Fe1 N4 93.2(3) . . ?
N36 Fe1 N32 160.5(3) . . ?
N12 Fe2 N16 160.1(3) . . ?
N12 Fe2 N21 94.8(2) . . ?
N12 Fe2 N24 89.0(2) . . ?
N15 Fe2 N12 79.5(3) . . ?
N15 Fe2 N16 80.6(3) . . ?
N15 Fe2 N21 102.5(3) . . ?
N15 Fe2 N23 177.4(3) . . ?
N15 Fe2 N24 98.0(3) . . ?
N16 Fe2 N21 90.6(3) . . ?
N23 Fe2 N12 102.1(2) . . ?
N23 Fe2 N16 97.7(3) . . ?
N23 Fe2 N21 79.5(3) . . ?
N23 Fe2 N24 80.1(3) . . ?
N24 Fe2 N16 92.7(2) . . ?
N24 Fe2 N21 159.5(3) . . ?
N2 N1 Fe1 137.3(6) . . ?
C2 N1 Fe1 116.6(6) . . ?
C2 N1 N2 105.5(6) . . ?
N1 N2 H2 124.4 . . ?
C3 N2 N1 111.3(6) . . ?
C3 N2 H2 124.4 . . ?
C4 N3 Fe1 122.4(6) . . ?
C4 N3 C8 117.0(7) . . ?
C8 N3 Fe1 120.3(6) . . ?
C9 N4 Fe1 115.3(6) . . ?
C13 N4 Fe1 127.1(6) . . ?
C13 N4 C9 117.5(7) . . ?
C18 N5 C14 119.0(6) . . ?
C19 N6 C23 118.0(7) . . ?
N12 N11 H11 124.8 . . ?
C32 N11 H11 124.8 . . ?
C32 N11 N12 110.5(6) . . ?
N11 N12 Fe2 137.8(5) . . ?
N11 N12 C33 105.2(5) . . ?
C33 N12 Fe2 116.4(5) . . ?
C38 N13 C34 119.5(7) . . ?
C43 N14 C39 117.2(7) . . ?
C44 N15 Fe2 120.7(5) . . ?
C44 N15 C48 118.5(6) . . ?
C48 N15 Fe2 120.4(5) . . ?
C49 N16 Fe2 115.5(5) . . ?
C53 N16 Fe2 127.3(5) . . ?
C53 N16 C49 117.1(6) . . ?
N22 N21 Fe2 137.6(5) . . ?
N22 N21 C62 105.5(6) . . ?
C62 N21 Fe2 116.7(6) . . ?
N21 N22 Fe3 150.7(6) . . ?
C63 N22 N21 110.2(6) . . ?
C63 N22 Fe3 95.7(7) . . ?
C64 N23 Fe2 120.3(5) . . ?
C64 N23 C68 119.7(6) . . ?
C68 N23 Fe2 119.8(5) . . ?
C69 N24 Fe2 117.0(6) . . ?
C69 N24 C73 117.8(7) . . ?
C73 N24 Fe2 125.1(6) . . ?
C74 N25 C78 119.3(7) . . ?
C74 N25 Fe3 98.8(7) . . ?
C78 N25 Fe3 130.4(7) . . ?
C83 N26 C79 117.4(8) . . ?
N32 N31 C92 111.3(6) . . ?
N32 N31 Fe3 156.2(7) . . ?
C92 N31 Fe3 91.4(7) . . ?
N31 N32 Fe1 137.7(6) . . ?
N31 N32 C93 106.0(6) . . ?
C93 N32 Fe1 115.6(6) . . ?
C94 N33 C98 115.9(7) . . ?
C94 N33 Fe3 97.6(7) . . ?
C98 N33 Fe3 131.9(7) . . ?
C104 N35 Fe1 119.5(6) . . ?
C104 N35 C108 120.2(6) . . ?
C108 N35 Fe1 119.9(5) . . ?
C109 N36 Fe1 116.0(5) . . ?
C113 N36 Fe1 126.0(6) . . ?
C113 N36 C109 117.9(7) . . ?
C2 C1 H1 127.1 . . ?
C3 C1 H1 127.1 . . ?
C3 C1 C2 105.8(7) . . ?
N1 C2 C1 110.2(8) . . ?
N1 C2 C4 113.3(7) . . ?
C1 C2 C4 136.5(8) . . ?
N2 C3 C1 107.3(7) . . ?
N2 C3 C14 121.1(8) . . ?
C1 C3 C14 131.7(8) . . ?
N3 C4 C2 108.1(7) . . ?
N3 C4 C5 123.6(8) . . ?
C5 C4 C2 128.2(8) . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 117.1(8) . . ?
C6 C5 H5 121.5 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(8) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.5(8) . . ?
C8 C7 H7 120.7 . . ?
N3 C8 C9 109.5(7) . . ?
C7 C8 N3 122.5(7) . . ?
C7 C8 C9 128.0(9) . . ?
N4 C9 C8 113.4(7) . . ?
N4 C9 C10 121.7(8) . . ?
C10 C9 C8 124.8(9) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(9) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11A 120.3 . . ?
C10 C11 C12 119.4(8) . . ?
C12 C11 H11A 120.3 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.5(8) . . ?
C13 C12 H12 120.8 . . ?
N4 C13 C12 122.9(8) . . ?
N4 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N5 C14 C3 115.7(7) . . ?
N5 C14 C15 121.7(8) . . ?
C15 C14 C3 122.4(8) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(7) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(7) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(8) . . ?
C18 C17 H17 120.3 . . ?
N5 C18 C17 120.9(7) . . ?
N5 C18 C19 117.8(7) . . ?
C17 C18 C19 121.3(8) . . ?
N6 C19 C18 116.5(7) . . ?
N6 C19 C20 121.3(7) . . ?
C20 C19 C18 122.2(8) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(8) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(8) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 121.6 . . ?
C21 C22 C23 116.8(8) . . ?
C23 C22 H22 121.6 . . ?
N6 C23 C22 124.1(7) . . ?
N6 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
C32 C31 H31 127.6 . . ?
C32 C31 C33 104.7(6) . . ?
C33 C31 H31 127.6 . . ?
N11 C32 C31 108.8(7) . . ?
N11 C32 C34 121.6(7) . . ?
C31 C32 C34 129.5(8) . . ?
N12 C33 C31 110.7(6) . . ?
N12 C33 C44 112.4(7) . . ?
C31 C33 C44 136.7(7) . . ?
N13 C34 C32 117.3(7) . . ?
N13 C34 C35 121.7(8) . . ?
C35 C34 C32 121.0(8) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.7(8) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.5(8) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(7) . . ?
C38 C37 H37 120.4 . . ?
N13 C38 C37 120.2(7) . . ?
N13 C38 C39 117.3(8) . . ?
C37 C38 C39 122.4(8) . . ?
N14 C39 C38 115.4(8) . . ?
N14 C39 C40 122.6(8) . . ?
C40 C39 C38 122.0(9) . . ?
C39 C40 H40 120.9 . . ?
C39 C40 C41 118.3(8) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(9) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 121.7 . . ?
C41 C42 C43 116.5(8) . . ?
C43 C42 H42 121.7 . . ?
N14 C43 C42 125.2(8) . . ?
N14 C43 H43 117.4 . . ?
C42 C43 H43 117.4 . . ?
N15 C44 C33 110.4(6) . . ?
N15 C44 C45 122.0(7) . . ?
C45 C44 C33 127.6(7) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(7) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.6(7) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(8) . . ?
C48 C47 H47 120.1 . . ?
N15 C48 C49 110.3(7) . . ?
C47 C48 N15 121.3(7) . . ?
C47 C48 C49 128.4(8) . . ?
N16 C49 C48 113.1(7) . . ?
N16 C49 C50 122.2(7) . . ?
C50 C49 C48 124.7(8) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(8) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 121.4 . . ?
C50 C51 C52 117.2(8) . . ?
C52 C51 H51 121.4 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.5(8) . . ?
C53 C52 H52 119.2 . . ?
N16 C53 C52 121.8(8) . . ?
N16 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C62 C61 H61 127.7 . . ?
C62 C61 C63 104.5(7) . . ?
C63 C61 H61 127.7 . . ?
N21 C62 C64 111.4(7) . . ?
C61 C62 N21 110.8(7) . . ?
C61 C62 C64 137.8(8) . . ?
N22 C63 C61 109.0(7) . . ?
N22 C63 C74 119.9(8) . . ?
N22 C63 Fe3 52.4(5) . . ?
C61 C63 C74 131.1(8) . . ?
C61 C63 Fe3 156.8(7) . . ?
C74 C63 Fe3 68.6(6) . . ?
N23 C64 C62 111.5(6) . . ?
N23 C64 C65 120.8(8) . . ?
C65 C64 C62 127.6(8) . . ?
C64 C65 H65 121.0 . . ?
C66 C65 C64 118.0(7) . . ?
C66 C65 H65 121.0 . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.6(7) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 121.2 . . ?
C66 C67 C68 117.6(8) . . ?
C68 C67 H67 121.2 . . ?
N23 C68 C67 122.0(7) . . ?
N23 C68 C69 111.0(7) . . ?
C67 C68 C69 126.9(9) . . ?
N24 C69 C68 112.1(8) . . ?
N24 C69 C70 121.6(8) . . ?
C70 C69 C68 126.3(9) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 C69 121.6(8) . . ?
C71 C70 H70 119.2 . . ?
C70 C71 H71 121.7 . . ?
C70 C71 C72 116.5(8) . . ?
C72 C71 H71 121.7 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.4(8) . . ?
C73 C72 H72 119.8 . . ?
N24 C73 H73 119.0 . . ?
C72 C73 N24 122.1(7) . . ?
C72 C73 H73 119.0 . . ?
N25 C74 C63 118.4(7) . . ?
N25 C74 C75 122.6(8) . . ?
N25 C74 Fe3 47.5(5) . . ?
C63 C74 Fe3 76.6(6) . . ?
C75 C74 C63 119.0(9) . . ?
C75 C74 Fe3 154.5(7) . . ?
C74 C75 H75 121.1 . . ?
C74 C75 C76 117.7(9) . . ?
C76 C75 H75 121.1 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0(9) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.8(9) . . ?
C78 C77 H77 119.6 . . ?
N25 C78 C77 119.5(9) . . ?
N25 C78 C79 115.6(8) . . ?
C77 C78 C79 124.9(9) . . ?
N26 C79 C78 116.6(9) . . ?
N26 C79 C80 120.4(8) . . ?
C80 C79 C78 123.0(10) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(9) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 120.4 . . ?
C82 C81 C80 119.2(9) . . ?
C82 C81 H81 120.4 . . ?
C81 C82 H82 121.1 . . ?
C83 C82 C81 117.8(10) . . ?
C83 C82 H82 121.1 . . ?
N26 C83 C82 125.4(10) . . ?
N26 C83 H83 117.3 . . ?
C82 C83 H83 117.3 . . ?
C92 C91 H91 127.6 . . ?
C92 C91 C93 104.8(7) . . ?
C93 C91 H91 127.6 . . ?
N31 C92 C91 107.4(7) . . ?
N31 C92 C94 122.5(8) . . ?
N31 C92 Fe3 54.2(5) . . ?
C91 C92 C94 129.9(8) . . ?
C91 C92 Fe3 160.5(7) . . ?
C94 C92 Fe3 69.3(6) . . ?
N32 C93 C91 110.4(7) . . ?
N32 C93 C104 113.1(7) . . ?
C91 C93 C104 136.4(9) . . ?
N33 C94 C92 115.1(7) . . ?
N33 C94 Fe3 47.6(5) . . ?
C92 C94 Fe3 74.2(6) . . ?
C95 C94 N33 125.4(8) . . ?
C95 C94 C92 119.4(8) . . ?
C95 C94 Fe3 150.8(8) . . ?
C94 C95 H95 121.1 . . ?
C94 C95 C96 117.8(8) . . ?
C96 C95 H95 121.1 . . ?
C95 C96 H96 120.6 . . ?
C97 C96 C95 118.8(8) . . ?
C97 C96 H96 120.6 . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119.3(8) . . ?
C98 C97 H97 120.4 . . ?
N33 C98 C97 122.8(8) . . ?
N33 C98 C99A 116.3(7) . . ?
C97 C98 C99A 120.9(9) . . ?
N34A C99A C98 117.5(8) . . ?
N34A C99A C10B 119.6(8) . . ?
C10B C99A C98 122.7(9) . . ?
C12A C11A H11B 119.4 . . ?
C12A C11A C10B 121.1(9) . . ?
C10B C11A H11B 119.4 . . ?
C11A C12A H12A 121.8 . . ?
C0AA C12A C11A 116.5(9) . . ?
C0AA C12A H12A 121.8 . . ?
C0AA N34A C99A 117.6(8) . . ?
C99A C10B H10B 120.2 . . ?
C11A C10B C99A 119.5(9) . . ?
C11A C10B H10B 120.2 . . ?
N35 C104 C93 111.0(7) . . ?
N35 C104 C105 121.3(7) . . ?
C105 C104 C93 127.7(8) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 C104 118.8(7) . . ?
C106 C105 H105 120.6 . . ?
C105 C106 H106 120.1 . . ?
C105 C106 C107 119.7(8) . . ?
C107 C106 H106 120.1 . . ?
C106 C107 H107 120.4 . . ?
C108 C107 C106 119.3(8) . . ?
C108 C107 H107 120.4 . . ?
N35 C108 C107 120.6(7) . . ?
N35 C108 C109 110.2(7) . . ?
C107 C108 C109 129.2(9) . . ?
N36 C109 C108 113.1(7) . . ?
N36 C109 C110 122.9(8) . . ?
C110 C109 C108 124.0(9) . . ?
C109 C110 H110 121.5 . . ?
C109 C110 C111 117.0(8) . . ?
C111 C110 H110 121.5 . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 121.0(8) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 H112 120.8 . . ?
C111 C112 C113 118.4(8) . . ?
C113 C112 H112 120.8 . . ?
N36 C113 C112 122.8(8) . . ?
N36 C113 H113 118.6 . . ?
C112 C113 H113 118.6 . . ?
F11 B1 F12 112.6(11) . . ?
F11 B1 F13 111.8(8) . . ?
F11 B1 F14 108.3(7) . . ?
F12 B1 F13 108.3(8) . . ?
F12 B1 F14 108.5(9) . . ?
F14 B1 F13 107.2(9) . . ?
F21 B2 F23 109.3(9) . . ?
F21 B2 F24 109.5(9) . . ?
F22 B2 F21 111.7(10) . . ?
F22 B2 F23 107.3(10) . . ?
F22 B2 F24 108.1(9) . . ?
F23 B2 F24 110.9(10) . . ?
F31 B3 F32 110.4(7) . . ?
F31 B3 F33 111.9(8) . . ?
F31 B3 F34 107.3(8) . . ?
F32 B3 F34 106.3(7) . . ?
F33 B3 F32 112.6(8) . . ?
F33 B3 F34 108.1(7) . . ?
F6 B0AA F5 104.4(8) . . ?
F6 B0AA F2 110.3(8) . . ?
F1 B0AA F5 110.4(8) . . ?
F1 B0AA F6 111.6(7) . . ?
F1 B0AA F2 113.9(8) . . ?
F2 B0AA F5 105.7(8) . . ?
C12A C0AA H0AA 117.2 . . ?
N34A C0AA C12A 125.5(9) . . ?
N34A C0AA H0AA 117.2 . . ?
N25 Fe3 N22 98.0(7) . . ?
N25 Fe3 N31 101.6(7) . . ?
N31 Fe3 N22 101.2(7) . . ?
N33 Fe3 N22 102.1(7) . . ?
N33 Fe3 N25 144.8(9) . . ?
N33 Fe3 N31 102.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -169.0(5) . . . . ?
Fe1 N1 C2 C1 171.6(5) . . . . ?
Fe1 N1 C2 C4 -6.0(8) . . . . ?
Fe1 N3 C4 C2 1.4(8) . . . . ?
Fe1 N3 C4 C5 -177.6(6) . . . . ?
Fe1 N3 C8 C7 176.3(6) . . . . ?
Fe1 N3 C8 C9 -2.8(8) . . . . ?
Fe1 N4 C9 C8 -0.5(8) . . . . ?
Fe1 N4 C9 C10 -177.3(6) . . . . ?
Fe1 N4 C13 C12 179.4(6) . . . . ?
Fe1 N32 C93 C91 169.9(5) . . . . ?
Fe1 N32 C93 C104 -8.1(8) . . . . ?
Fe1 N35 C104 C93 5.4(8) . . . . ?
Fe1 N35 C104 C105 -173.4(5) . . . . ?
Fe1 N35 C108 C107 174.3(5) . . . . ?
Fe1 N35 C108 C109 -4.9(8) . . . . ?
Fe1 N36 C109 C108 -4.0(8) . . . . ?
Fe1 N36 C109 C110 175.9(6) . . . . ?
Fe1 N36 C113 C112 -176.5(6) . . . . ?
Fe2 N12 C33 C31 171.2(5) . . . . ?
Fe2 N12 C33 C44 -5.8(7) . . . . ?
Fe2 N15 C44 C33 4.4(8) . . . . ?
Fe2 N15 C44 C45 -175.2(6) . . . . ?
Fe2 N15 C48 C47 176.2(6) . . . . ?
Fe2 N15 C48 C49 -2.8(8) . . . . ?
Fe2 N16 C49 C48 -4.6(8) . . . . ?
Fe2 N16 C49 C50 176.6(6) . . . . ?
Fe2 N16 C53 C52 -176.5(7) . . . . ?
Fe2 N21 N22 C63 -171.8(5) . . . . ?
Fe2 N21 N22 Fe3 37.5(16) . . . . ?
Fe2 N21 C62 C61 173.9(5) . . . . ?
Fe2 N21 C62 C64 -7.4(8) . . . . ?
Fe2 N23 C64 C62 3.4(8) . . . . ?
Fe2 N23 C64 C65 -179.6(5) . . . . ?
Fe2 N23 C68 C67 178.7(5) . . . . ?
Fe2 N23 C68 C69 -0.3(8) . . . . ?
Fe2 N24 C69 C68 -1.7(8) . . . . ?
Fe2 N24 C69 C70 176.6(6) . . . . ?
Fe2 N24 C73 C72 -176.0(5) . . . . ?
N1 Fe1 N3 C4 -3.6(5) . . . . ?
N1 Fe1 N3 C8 -177.8(6) . . . . ?
N1 Fe1 N35 C104 -99.3(5) . . . . ?
N1 Fe1 N35 C108 88.9(5) . . . . ?
N1 N2 C3 C1 -1.3(8) . . . . ?
N1 N2 C3 C14 179.2(6) . . . . ?
N1 C2 C4 N3 3.0(9) . . . . ?
N1 C2 C4 C5 -178.0(7) . . . . ?
N2 N1 C2 C1 -1.3(8) . . . . ?
N2 N1 C2 C4 -178.9(6) . . . . ?
N2 C3 C14 N5 36.7(10) . . . . ?
N2 C3 C14 C15 -137.7(7) . . . . ?
N3 C4 C5 C6 3.6(11) . . . . ?
N3 C8 C9 N4 2.0(9) . . . . ?
N3 C8 C9 C10 178.7(7) . . . . ?
N4 Fe1 N3 C4 176.3(6) . . . . ?
N4 Fe1 N3 C8 2.1(5) . . . . ?
N4 Fe1 N35 C104 81.8(5) . . . . ?
N4 Fe1 N35 C108 -90.1(5) . . . . ?
N4 C9 C10 C11 -4.6(12) . . . . ?
N5 C14 C15 C16 -0.1(11) . . . . ?
N5 C18 C19 N6 -16.5(10) . . . . ?
N5 C18 C19 C20 165.2(7) . . . . ?
N6 C19 C20 C21 -2.4(11) . . . . ?
N11 N12 C33 C31 -1.9(8) . . . . ?
N11 N12 C33 C44 -178.9(6) . . . . ?
N11 C32 C34 N13 33.1(10) . . . . ?
N11 C32 C34 C35 -148.9(7) . . . . ?
N12 Fe2 N15 C44 -6.0(5) . . . . ?
N12 Fe2 N15 C48 -178.6(6) . . . . ?
N12 Fe2 N23 C64 -98.5(5) . . . . ?
N12 Fe2 N23 C68 86.3(5) . . . . ?
N12 N11 C32 C31 0.5(8) . . . . ?
N12 N11 C32 C34 177.5(6) . . . . ?
N12 C33 C44 N15 1.1(8) . . . . ?
N12 C33 C44 C45 -179.3(7) . . . . ?
N13 C34 C35 C36 -2.9(11) . . . . ?
N13 C38 C39 N14 -1.3(10) . . . . ?
N13 C38 C39 C40 -179.5(7) . . . . ?
N14 C39 C40 C41 -0.3(13) . . . . ?
N15 C44 C45 C46 0.0(11) . . . . ?
N15 C48 C49 N16 4.6(9) . . . . ?
N15 C48 C49 C50 -176.7(8) . . . . ?
N16 Fe2 N15 C44 172.9(6) . . . . ?
N16 Fe2 N15 C48 0.3(5) . . . . ?
N16 Fe2 N23 C64 83.3(5) . . . . ?
N16 Fe2 N23 C68 -91.8(5) . . . . ?
N16 C49 C50 C51 0.6(13) . . . . ?
N21 Fe2 N15 C44 -98.6(5) . . . . ?
N21 Fe2 N15 C48 88.8(6) . . . . ?
N21 Fe2 N23 C64 -5.8(5) . . . . ?
N21 Fe2 N23 C68 179.0(6) . . . . ?
N21 N22 C63 C61 -1.7(8) . . . . ?
N21 N22 C63 C74 -179.2(6) . . . . ?
N21 N22 C63 Fe3 -166.0(7) . . . . ?
N21 C62 C64 N23 2.7(9) . . . . ?
N21 C62 C64 C65 -174.1(6) . . . . ?
N22 N21 C62 C61 -1.3(8) . . . . ?
N22 N21 C62 C64 177.4(6) . . . . ?
N22 C63 C74 N25 34.5(10) . . . . ?
N22 C63 C74 C75 -147.1(7) . . . . ?
N22 C63 C74 Fe3 11.2(7) . . . . ?
N23 C64 C65 C66 4.2(10) . . . . ?
N23 C68 C69 N24 1.3(9) . . . . ?
N23 C68 C69 C70 -176.9(7) . . . . ?
N24 Fe2 N15 C44 81.5(5) . . . . ?
N24 Fe2 N15 C48 -91.1(6) . . . . ?
N24 Fe2 N23 C64 174.7(5) . . . . ?
N24 Fe2 N23 C68 -0.5(5) . . . . ?
N24 C69 C70 C71 -0.5(12) . . . . ?
N25 C74 C75 C76 -4.1(12) . . . . ?
N25 C78 C79 N26 0.6(11) . . . . ?
N25 C78 C79 C80 -179.1(7) . . . . ?
N26 C79 C80 C81 0.8(13) . . . . ?
N31 N32 C93 C91 -2.7(8) . . . . ?
N31 N32 C93 C104 179.2(5) . . . . ?
N31 C92 C94 N33 35.7(11) . . . . ?
N31 C92 C94 C95 -141.2(8) . . . . ?
N31 C92 C94 Fe3 10.7(7) . . . . ?
N32 Fe1 N3 C4 -95.1(6) . . . . ?
N32 Fe1 N3 C8 90.7(6) . . . . ?
N32 Fe1 N35 C104 -7.8(5) . . . . ?
N32 Fe1 N35 C108 -179.6(5) . . . . ?
N32 N31 C92 C91 0.0(8) . . . . ?
N32 N31 C92 C94 175.2(6) . . . . ?
N32 N31 C92 Fe3 -172.5(7) . . . . ?
N32 C93 C104 N35 2.0(8) . . . . ?
N32 C93 C104 C105 -179.3(7) . . . . ?
N33 C94 C95 C96 3.3(14) . . . . ?
N33 C98 C99A N34A -22.0(11) . . . . ?
N33 C98 C99A C10B 163.8(8) . . . . ?
N35 C104 C105 C106 -1.1(11) . . . . ?
N35 C108 C109 N36 5.5(9) . . . . ?
N35 C108 C109 C110 -174.4(7) . . . . ?
N36 Fe1 N3 C4 84.1(6) . . . . ?
N36 Fe1 N3 C8 -90.1(6) . . . . ?
N36 Fe1 N35 C104 174.2(5) . . . . ?
N36 Fe1 N35 C108 2.3(5) . . . . ?
N36 C109 C110 C111 1.3(11) . . . . ?
C1 C2 C4 N3 -173.7(8) . . . . ?
C1 C2 C4 C5 5.3(15) . . . . ?
C1 C3 C14 N5 -142.6(8) . . . . ?
C1 C3 C14 C15 43.0(13) . . . . ?
C2 N1 N2 C3 1.6(7) . . . . ?
C2 C1 C3 N2 0.5(8) . . . . ?
C2 C1 C3 C14 179.8(8) . . . . ?
C2 C4 C5 C6 -175.2(7) . . . . ?
C3 C1 C2 N1 0.5(8) . . . . ?
C3 C1 C2 C4 177.3(8) . . . . ?
C3 C14 C15 C16 173.9(7) . . . . ?
C4 N3 C8 C7 1.8(10) . . . . ?
C4 N3 C8 C9 -177.3(6) . . . . ?
C4 C5 C6 C7 -2.4(12) . . . . ?
C5 C6 C7 C8 1.2(12) . . . . ?
C6 C7 C8 N3 -0.9(11) . . . . ?
C6 C7 C8 C9 178.1(7) . . . . ?
C7 C8 C9 N4 -177.1(7) . . . . ?
C7 C8 C9 C10 -0.4(13) . . . . ?
C8 N3 C4 C2 175.8(6) . . . . ?
C8 N3 C4 C5 -3.2(10) . . . . ?
C8 C9 C10 C11 179.0(8) . . . . ?
C9 N4 C13 C12 -2.2(11) . . . . ?
C9 C10 C11 C12 3.0(13) . . . . ?
C10 C11 C12 C13 -1.1(13) . . . . ?
C11 C12 C13 N4 0.8(13) . . . . ?
C13 N4 C9 C8 -179.1(6) . . . . ?
C13 N4 C9 C10 4.1(11) . . . . ?
C14 N5 C18 C17 0.6(10) . . . . ?
C14 N5 C18 C19 178.5(6) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C15 C16 C17 C18 -0.4(11) . . . . ?
C16 C17 C18 N5 -0.2(10) . . . . ?
C16 C17 C18 C19 -177.9(7) . . . . ?
C17 C18 C19 N6 161.3(7) . . . . ?
C17 C18 C19 C20 -16.9(11) . . . . ?
C18 N5 C14 C3 -174.9(6) . . . . ?
C18 N5 C14 C15 -0.5(11) . . . . ?
C18 C19 C20 C21 175.8(7) . . . . ?
C19 N6 C23 C22 -0.5(12) . . . . ?
C19 C20 C21 C22 0.1(12) . . . . ?
C20 C21 C22 C23 1.8(12) . . . . ?
C21 C22 C23 N6 -1.6(12) . . . . ?
C23 N6 C19 C18 -175.7(7) . . . . ?
C23 N6 C19 C20 2.5(11) . . . . ?
C31 C32 C34 N13 -150.7(7) . . . . ?
C31 C32 C34 C35 27.3(12) . . . . ?
C31 C33 C44 N15 -174.8(8) . . . . ?
C31 C33 C44 C45 4.8(14) . . . . ?
C32 N11 N12 Fe2 -169.9(5) . . . . ?
C32 N11 N12 C33 0.8(7) . . . . ?
C32 C31 C33 N12 2.2(8) . . . . ?
C32 C31 C33 C44 178.1(8) . . . . ?
C32 C34 C35 C36 179.2(7) . . . . ?
C33 C31 C32 N11 -1.6(8) . . . . ?
C33 C31 C32 C34 -178.2(7) . . . . ?
C33 C44 C45 C46 -179.5(7) . . . . ?
C34 N13 C38 C37 -2.2(10) . . . . ?
C34 N13 C38 C39 174.9(6) . . . . ?
C34 C35 C36 C37 1.6(12) . . . . ?
C35 C36 C37 C38 -0.7(11) . . . . ?
C36 C37 C38 N13 1.0(11) . . . . ?
C36 C37 C38 C39 -176.0(7) . . . . ?
C37 C38 C39 N14 175.8(7) . . . . ?
C37 C38 C39 C40 -2.5(11) . . . . ?
C38 N13 C34 C32 -178.9(6) . . . . ?
C38 N13 C34 C35 3.2(10) . . . . ?
C38 C39 C40 C41 177.8(7) . . . . ?
C39 N14 C43 C42 1.0(14) . . . . ?
C39 C40 C41 C42 0.9(12) . . . . ?
C40 C41 C42 C43 -0.4(13) . . . . ?
C41 C42 C43 N14 -0.5(14) . . . . ?
C43 N14 C39 C38 -178.8(7) . . . . ?
C43 N14 C39 C40 -0.6(13) . . . . ?
C44 N15 C48 C47 3.5(11) . . . . ?
C44 N15 C48 C49 -175.5(6) . . . . ?
C44 C45 C46 C47 1.5(12) . . . . ?
C45 C46 C47 C48 -0.6(12) . . . . ?
C46 C47 C48 N15 -2.0(12) . . . . ?
C46 C47 C48 C49 176.8(8) . . . . ?
C47 C48 C49 N16 -174.3(8) . . . . ?
C47 C48 C49 C50 4.4(14) . . . . ?
C48 N15 C44 C33 177.1(6) . . . . ?
C48 N15 C44 C45 -2.5(10) . . . . ?
C48 C49 C50 C51 -177.9(8) . . . . ?
C49 N16 C53 C52 0.1(12) . . . . ?
C49 C50 C51 C52 -0.5(14) . . . . ?
C50 C51 C52 C53 0.2(15) . . . . ?
C51 C52 C53 N16 0.0(14) . . . . ?
C53 N16 C49 C48 178.3(7) . . . . ?
C53 N16 C49 C50 -0.4(11) . . . . ?
C61 C62 C64 N23 -179.1(8) . . . . ?
C61 C62 C64 C65 4.2(15) . . . . ?
C61 C63 C74 N25 -142.4(8) . . . . ?
C61 C63 C74 C75 36.1(12) . . . . ?
C61 C63 C74 Fe3 -165.7(9) . . . . ?
C62 N21 N22 C63 1.9(8) . . . . ?
C62 N21 N22 Fe3 -148.8(11) . . . . ?
C62 C61 C63 N22 0.8(9) . . . . ?
C62 C61 C63 C74 177.9(8) . . . . ?
C62 C61 C63 Fe3 33.9(19) . . . . ?
C62 C64 C65 C66 -179.3(7) . . . . ?
C63 C61 C62 N21 0.3(9) . . . . ?
C63 C61 C62 C64 -177.9(9) . . . . ?
C63 C74 C75 C76 177.5(7) . . . . ?
C64 N23 C68 C67 3.5(10) . . . . ?
C64 N23 C68 C69 -175.5(6) . . . . ?
C64 C65 C66 C67 -2.9(11) . . . . ?
C65 C66 C67 C68 2.0(11) . . . . ?
C66 C67 C68 N23 -2.2(11) . . . . ?
C66 C67 C68 C69 176.6(7) . . . . ?
C67 C68 C69 N24 -177.6(7) . . . . ?
C67 C68 C69 C70 4.2(12) . . . . ?
C68 N23 C64 C62 178.5(6) . . . . ?
C68 N23 C64 C65 -4.4(10) . . . . ?
C68 C69 C70 C71 177.6(7) . . . . ?
C69 N24 C73 C72 0.5(10) . . . . ?
C69 C70 C71 C72 1.0(12) . . . . ?
C70 C71 C72 C73 -0.7(12) . . . . ?
C71 C72 C73 N24 0.0(12) . . . . ?
C73 N24 C69 C68 -178.6(6) . . . . ?
C73 N24 C69 C70 -0.3(11) . . . . ?
C74 N25 C78 C77 -0.7(11) . . . . ?
C74 N25 C78 C79 179.1(7) . . . . ?
C74 N25 Fe3 N22 19.4(7) . . . . ?
C74 N25 Fe3 N31 122.7(7) . . . . ?
C74 N25 Fe3 N33 -105.0(16) . . . . ?
C74 C75 C76 C77 2.5(12) . . . . ?
C75 C76 C77 C78 -0.2(13) . . . . ?
C76 C77 C78 N25 -0.7(12) . . . . ?
C76 C77 C78 C79 179.4(8) . . . . ?
C77 C78 C79 N26 -179.5(8) . . . . ?
C77 C78 C79 C80 0.8(13) . . . . ?
C78 N25 C74 C63 -178.4(7) . . . . ?
C78 N25 C74 C75 3.2(11) . . . . ?
C78 N25 C74 Fe3 -146.9(9) . . . . ?
C78 N25 Fe3 N22 160.8(8) . . . . ?
C78 N25 Fe3 N31 -96.0(10) . . . . ?
C78 N25 Fe3 N33 36(2) . . . . ?
C78 C79 C80 C81 -179.5(8) . . . . ?
C79 N26 C83 C82 -1.3(16) . . . . ?
C79 C80 C81 C82 -0.3(13) . . . . ?
C80 C81 C82 C83 -0.9(13) . . . . ?
C81 C82 C83 N26 1.8(16) . . . . ?
C83 N26 C79 C78 -179.8(8) . . . . ?
C83 N26 C79 C80 -0.1(14) . . . . ?
C91 C92 C94 N33 -150.3(8) . . . . ?
C91 C92 C94 C95 32.7(13) . . . . ?
C91 C92 C94 Fe3 -175.3(9) . . . . ?
C91 C93 C104 N35 -175.3(8) . . . . ?
C91 C93 C104 C105 3.3(14) . . . . ?
C92 N31 N32 Fe1 -168.5(5) . . . . ?
C92 N31 N32 C93 1.6(7) . . . . ?
C92 C91 C93 N32 2.7(8) . . . . ?
C92 C91 C93 C104 -179.9(8) . . . . ?
C92 C94 C95 C96 179.8(8) . . . . ?
C93 C91 C92 N31 -1.6(8) . . . . ?
C93 C91 C92 C94 -176.3(7) . . . . ?
C93 C91 C92 Fe3 17(2) . . . . ?
C93 C104 C105 C106 -179.7(7) . . . . ?
C94 N33 C98 C97 -1.2(11) . . . . ?
C94 N33 C98 C99A 178.4(7) . . . . ?
C94 N33 Fe3 N22 128.2(7) . . . . ?
C94 N33 Fe3 N25 -108.4(16) . . . . ?
C94 N33 Fe3 N31 23.7(8) . . . . ?
C94 C95 C96 C97 -3.1(14) . . . . ?
C95 C96 C97 C98 1.1(14) . . . . ?
C96 C97 C98 N33 1.1(13) . . . . ?
C96 C97 C98 C99A -178.4(8) . . . . ?
C97 C98 C99A N34A 157.6(8) . . . . ?
C97 C98 C99A C10B -16.6(13) . . . . ?
C98 N33 C94 C92 -177.8(7) . . . . ?
C98 N33 C94 C95 -1.1(12) . . . . ?
C98 N33 C94 Fe3 -144.4(9) . . . . ?
C98 N33 Fe3 N22 -96.5(10) . . . . ?
C98 N33 Fe3 N25 27(2) . . . . ?
C98 N33 Fe3 N31 159.0(8) . . . . ?
C98 C99A N34A C0AA -179.3(9) . . . . ?
C98 C99A C10B C11A 178.3(10) . . . . ?
C99A N34A C0AA C12A 2.5(18) . . . . ?
C11A C12A C0AA N34A 1(2) . . . . ?
C12A C11A C10B C99A -0.7(18) . . . . ?
N34A C99A C10B C11A 4.2(16) . . . . ?
C10B C99A N34A C0AA -4.9(15) . . . . ?
C10B C11A C12A C0AA -1.8(18) . . . . ?
C104 N35 C108 C107 2.6(10) . . . . ?
C104 N35 C108 C109 -176.7(6) . . . . ?
C104 C105 C106 C107 2.7(11) . . . . ?
C105 C106 C107 C108 -1.8(11) . . . . ?
C106 C107 C108 N35 -0.9(11) . . . . ?
C106 C107 C108 C109 178.1(7) . . . . ?
C107 C108 C109 N36 -173.7(7) . . . . ?
C107 C108 C109 C110 6.4(13) . . . . ?
C108 N35 C104 C93 177.2(6) . . . . ?
C108 N35 C104 C105 -1.5(10) . . . . ?
C108 C109 C110 C111 -178.9(7) . . . . ?
C109 N36 C113 C112 -0.6(11) . . . . ?
C109 C110 C111 C112 -1.3(12) . . . . ?
C110 C111 C112 C113 0.5(13) . . . . ?
C111 C112 C113 N36 0.6(13) . . . . ?
C113 N36 C109 C108 179.8(6) . . . . ?
C113 N36 C109 C110 -0.3(11) . . . . ?
Fe3 N22 C63 C61 164.3(7) . . . . ?
Fe3 N22 C63 C74 -13.2(8) . . . . ?
Fe3 N25 C74 C63 -31.4(8) . . . . ?
Fe3 N25 C74 C75 150.2(8) . . . . ?
Fe3 N25 C78 C77 -135.7(9) . . . . ?
Fe3 N25 C78 C79 44.2(12) . . . . ?
Fe3 N31 N32 Fe1 30.5(19) . . . . ?
Fe3 N31 N32 C93 -159.4(15) . . . . ?
Fe3 N31 C92 C91 172.5(7) . . . . ?
Fe3 N31 C92 C94 -12.4(9) . . . . ?
Fe3 N33 C94 C92 -33.4(9) . . . . ?
Fe3 N33 C94 C95 143.3(10) . . . . ?
Fe3 N33 C98 C97 -130.4(10) . . . . ?
Fe3 N33 C98 C99A 49.2(12) . . . . ?
Fe3 C63 C74 N25 23.3(6) . . . . ?
Fe3 C63 C74 C75 -158.3(8) . . . . ?
Fe3 C74 C75 C76 54(2) . . . . ?
Fe3 C92 C94 N33 25.0(7) . . . . ?
Fe3 C92 C94 C95 -151.9(9) . . . . ?
Fe3 C94 C95 C96 68.1(18) . . . . ?

_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_tr_2013_fe3_100k_-10ps
_database_code_depnum_ccdc_archive 'CCDC 1942215'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_100k_-10ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_100k_-10ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_100k_-10ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.303 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_100k_-10ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        277 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details 
;
_vrf_PLAT088_tr_2013_fe3_100k_-10ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.78 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_-10ps 
;
PROBLEM: Hirshfeld Test Diff for    C32      --C34      .        8.0 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_100k_-10ps 
;
PROBLEM: FCF-based   Twin Law ( 1-1-3)[ 0-1-1] Est.d BASF       0.68 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_100k_-10ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT068_tr_2013_fe3_100k_-10ps 
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_-10ps_2 
;
PROBLEM: Hirshfeld Test Diff for    N4       --C13      .        5.4 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_100k_-10ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N25      .       0.17 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_100k_-10ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        N26 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_100k_-10ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_100k_-10ps 
;
PROBLEM: Large Average Ueq of Residue Including       F11      0.110 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_100k_-10ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01332 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_100k_-10ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    101.422 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 05:26 PM
# end Validation Reply Form

_audit_creation_date             2019-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1967.48
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4023
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3029
_diffrn_reflns_av_unetI/netI     0.2581
_diffrn_reflns_Laue_measured_fraction_full 0.693
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143838
_diffrn_reflns_point_group_measured_fraction_full 0.693
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        22.941
_diffrn_reflns_theta_max         22.941
_diffrn_reflns_theta_min         1.728
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.693
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5389
_reflns_number_total             8508
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1976
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.046
_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+3.4636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.2036
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N11(H11), N13(H13), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13A), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
  C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51),
 C52(H52), C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
  C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81),
 C82(H82), C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B),
 C12A(H12A), C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110),
 C111(H111), C112(H112), C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50139(5) 0.17461(7) 0.26896(4) 0.0551(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48524(5) 0.59248(7) 0.23134(4) 0.0525(4) Uani 1 1 d . . . . .
N1 N 0.4945(3) 0.2475(4) 0.2064(2) 0.0524(16) Uani 1 1 d . . . . .
N2 N 0.4501(3) 0.2884(4) 0.1665(3) 0.0525(16) Uani 1 1 d . . . . .
N3 N 0.5807(3) 0.1731(4) 0.2717(3) 0.0595(17) Uani 1 1 d . . . . .
N4 N 0.5369(3) 0.1001(4) 0.3329(3) 0.0614(18) Uani 1 1 d . . . . .
N5 N 0.3894(3) 0.4156(4) 0.0885(3) 0.0523(16) Uani 1 1 d . . . . .
N6 N 0.2953(3) 0.4978(4) 0.1035(2) 0.0591(17) Uani 1 1 d . . . . .
N11 N 0.3923(3) 0.4427(4) 0.1987(2) 0.0498(16) Uani 1 1 d . . . . .
H11 H 0.395311 0.427477 0.167470 0.060 Uiso 1 1 calc R . . . .
N12 N 0.4269(3) 0.5036(4) 0.2322(3) 0.0473(15) Uani 1 1 d . . . . .
N13 N 0.3240(3) 0.2863(5) 0.1566(3) 0.0584(17) Uani 1 1 d . . . . .
H13 H 0.360633 0.288771 0.154930 0.070 Uiso 1 1 calc R . . . .
N14 N 0.3585(4) 0.1883(4) 0.0878(3) 0.075(2) Uani 1 1 d . . . . .
N15 N 0.4797(3) 0.6119(4) 0.3000(2) 0.0518(16) Uani 1 1 d . . . . .
N16 N 0.5408(3) 0.6915(4) 0.2546(3) 0.0567(17) Uani 1 1 d . . . . .
N21 N 0.5534(3) 0.5131(4) 0.2478(3) 0.0545(16) Uani 1 1 d . . . . .
N22 N 0.5919(3) 0.4723(4) 0.2920(3) 0.0540(16) Uani 1 1 d . . . . .
N23 N 0.4892(3) 0.5780(4) 0.1619(2) 0.0486(16) Uani 1 1 d . . . . .
N24 N 0.4179(3) 0.6659(4) 0.1892(3) 0.0550(16) Uani 1 1 d . . . . .
N25 N 0.6667(3) 0.3405(4) 0.3584(3) 0.0646(18) Uani 1 1 d . . . . .
N26 N 0.6301(4) 0.2577(6) 0.4310(4) 0.101(3) Uani 1 1 d . . . . .
N31 N 0.5398(3) 0.3332(4) 0.3448(3) 0.0541(16) Uani 1 1 d . . . . .
N32 N 0.5008(3) 0.2728(4) 0.3158(2) 0.0542(16) Uani 1 1 d . . . . .
N33 N 0.5906(3) 0.4897(5) 0.4017(3) 0.0616(17) Uani 1 1 d . . . . .
N35 N 0.4216(3) 0.1678(4) 0.2675(3) 0.0536(16) Uani 1 1 d . . . . .
N36 N 0.4724(3) 0.0767(4) 0.2201(3) 0.0589(17) Uani 1 1 d . . . . .
C1 C 0.5322(4) 0.2979(5) 0.1451(3) 0.059(2) Uani 1 1 d . . . . .
H1 H 0.559675 0.311043 0.127065 0.071 Uiso 1 1 calc R . . . .
C2 C 0.5445(4) 0.2544(5) 0.1939(3) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.4718(4) 0.3178(5) 0.1285(3) 0.057(2) Uani 1 1 d . . . . .
C4 C 0.5974(4) 0.2131(5) 0.2329(3) 0.058(2) Uani 1 1 d . . . . .
C5 C 0.6557(4) 0.2088(5) 0.2328(3) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.666988 0.238463 0.206145 0.079 Uiso 1 1 calc R . . . .
C6 C 0.6973(4) 0.1594(6) 0.2732(4) 0.076(3) Uani 1 1 d . . . . .
H6 H 0.737834 0.154674 0.274098 0.091 Uiso 1 1 calc R . . . .
C7 C 0.6805(4) 0.1173(5) 0.3119(3) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.709209 0.083484 0.339370 0.078 Uiso 1 1 calc R . . . .
C8 C 0.6230(4) 0.1246(5) 0.3104(4) 0.062(2) Uani 1 1 d . . . . .
C9 C 0.5968(4) 0.0826(5) 0.3472(4) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.6272(4) 0.0286(6) 0.3901(4) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.668812 0.014581 0.398215 0.084 Uiso 1 1 calc R . . . .
C11 C 0.5954(5) -0.0046(6) 0.4209(4) 0.081(3) Uani 1 1 d . . . . .
H11A H 0.615779 -0.040255 0.451442 0.097 Uiso 1 1 calc R . . . .
C12 C 0.5353(5) 0.0129(6) 0.4083(3) 0.077(2) Uani 1 1 d . . . . .
H12 H 0.513317 -0.010854 0.429218 0.092 Uiso 1 1 calc R . . . .
C13 C 0.5070(4) 0.0667(5) 0.3638(3) 0.069(2) Uani 1 1 d . . . . .
H13A H 0.465282 0.080451 0.354927 0.083 Uiso 1 1 calc R . . . .
C14 C 0.4304(4) 0.3631(5) 0.0807(3) 0.053(2) Uani 1 1 d . . . . .
C15 C 0.4326(4) 0.3475(5) 0.0290(4) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.462931 0.310688 0.024552 0.069 Uiso 1 1 calc R . . . .
C16 C 0.3904(4) 0.3862(5) -0.0148(3) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.390442 0.375723 -0.050435 0.071 Uiso 1 1 calc R . . . .
C17 C 0.3482(4) 0.4398(5) -0.0072(3) 0.054(2) Uani 1 1 d . . . . .
H17 H 0.318764 0.467621 -0.037350 0.065 Uiso 1 1 calc R . . . .
C18 C 0.3487(4) 0.4535(5) 0.0452(3) 0.055(2) Uani 1 1 d . . . . .
C19 C 0.3021(4) 0.5079(5) 0.0553(3) 0.057(2) Uani 1 1 d . . . . .
C20 C 0.2662(4) 0.5654(5) 0.0166(3) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.272587 0.573814 -0.016872 0.070 Uiso 1 1 calc R . . . .
C21 C 0.2213(4) 0.6102(5) 0.0275(4) 0.067(2) Uani 1 1 d . . . . .
H21 H 0.196506 0.649947 0.001319 0.080 Uiso 1 1 calc R . . . .
C22 C 0.2116(4) 0.5982(5) 0.0759(4) 0.066(2) Uani 1 1 d . . . . .
H22 H 0.179705 0.627050 0.083411 0.079 Uiso 1 1 calc R . . . .
C23 C 0.2509(4) 0.5420(6) 0.1126(4) 0.070(2) Uani 1 1 d . . . . .
H23 H 0.246083 0.533997 0.146722 0.084 Uiso 1 1 calc R . . . .
C31 C 0.3611(4) 0.4470(5) 0.2674(3) 0.055(2) Uani 1 1 d . . . . .
H31 H 0.339187 0.436170 0.290993 0.066 Uiso 1 1 calc R . . . .
C32 C 0.3530(4) 0.4084(5) 0.2188(3) 0.0518(19) Uani 1 1 d . . . . .
C33 C 0.4077(4) 0.5052(5) 0.2751(3) 0.051(2) Uani 1 1 d . . . . .
C34 C 0.3089(4) 0.3437(6) 0.1892(3) 0.062(2) Uani 1 1 d . . . . .
C35 C 0.2534(4) 0.3381(5) 0.1942(3) 0.062(2) Uani 1 1 d . . . . .
H35 H 0.243171 0.377261 0.217620 0.074 Uiso 1 1 calc R . . . .
C36 C 0.2120(4) 0.2762(6) 0.1658(3) 0.066(2) Uani 1 1 d . . . . .
H36 H 0.173303 0.272629 0.169344 0.079 Uiso 1 1 calc R . . . .
C37 C 0.2274(4) 0.2198(5) 0.1321(3) 0.064(2) Uani 1 1 d . . . . .
H37 H 0.199282 0.176659 0.112385 0.076 Uiso 1 1 calc R . . . .
C38 C 0.2847(4) 0.2258(5) 0.1269(3) 0.059(2) Uani 1 1 d . . . . .
C39 C 0.3041(5) 0.1714(5) 0.0904(3) 0.062(2) Uani 1 1 d . . . . .
C40 C 0.2666(4) 0.1083(5) 0.0587(4) 0.067(2) Uani 1 1 d . . . . .
H40 H 0.228032 0.096764 0.061208 0.080 Uiso 1 1 calc R . . . .
C41 C 0.2866(5) 0.0624(5) 0.0234(4) 0.077(3) Uani 1 1 d . . . . .
H41 H 0.261136 0.019302 0.000509 0.093 Uiso 1 1 calc R . . . .
C42 C 0.3424(5) 0.0779(6) 0.0208(3) 0.074(2) Uani 1 1 d . . . . .
H42 H 0.356992 0.045939 -0.003033 0.089 Uiso 1 1 calc R . . . .
C43 C 0.3766(5) 0.1415(6) 0.0542(4) 0.082(3) Uani 1 1 d . . . . .
H43 H 0.415763 0.152785 0.053055 0.099 Uiso 1 1 calc R . . . .
C44 C 0.4390(3) 0.5678(5) 0.3161(3) 0.051(2) Uani 1 1 d . . . . .
C45 C 0.4318(4) 0.5871(5) 0.3639(3) 0.059(2) Uani 1 1 d . . . . .
H45 H 0.403049 0.555790 0.374640 0.071 Uiso 1 1 calc R . . . .
C46 C 0.4660(4) 0.6521(5) 0.3969(3) 0.062(2) Uani 1 1 d . . . . .
H46 H 0.461585 0.665213 0.430619 0.074 Uiso 1 1 calc R . . . .
C47 C 0.5068(4) 0.6979(5) 0.3804(3) 0.065(2) Uani 1 1 d . . . . .
H47 H 0.530956 0.742677 0.402576 0.078 Uiso 1 1 calc R . . . .
C48 C 0.5116(4) 0.6775(5) 0.3316(3) 0.057(2) Uani 1 1 d . . . . .
C49 C 0.5504(4) 0.7214(6) 0.3059(3) 0.062(2) Uani 1 1 d . . . . .
C50 C 0.5902(4) 0.7888(6) 0.3281(4) 0.075(3) Uani 1 1 d . . . . .
H50 H 0.595237 0.809588 0.363564 0.090 Uiso 1 1 calc R . . . .
C51 C 0.6224(5) 0.8259(6) 0.2995(4) 0.087(3) Uani 1 1 d . . . . .
H51 H 0.650574 0.871517 0.314635 0.104 Uiso 1 1 calc R . . . .
C52 C 0.6122(4) 0.7943(6) 0.2475(4) 0.083(3) Uani 1 1 d . . . . .
H52 H 0.633489 0.819101 0.226264 0.099 Uiso 1 1 calc R . . . .
C53 C 0.5720(4) 0.7280(6) 0.2264(4) 0.071(2) Uani 1 1 d . . . . .
H53 H 0.565974 0.707366 0.190728 0.086 Uiso 1 1 calc R . . . .
C61 C 0.6254(4) 0.4447(5) 0.2254(4) 0.060(2) Uani 1 1 d . . . . .
H61 H 0.648980 0.423240 0.205312 0.072 Uiso 1 1 calc R . . . .
C62 C 0.5737(4) 0.4946(5) 0.2068(3) 0.056(2) Uani 1 1 d . . . . .
C63 C 0.6353(4) 0.4331(5) 0.2799(4) 0.061(2) Uani 1 1 d . . . . .
C64 C 0.5345(4) 0.5309(5) 0.1554(3) 0.055(2) Uani 1 1 d . . . . .
C65 C 0.5389(4) 0.5208(5) 0.1042(3) 0.058(2) Uani 1 1 d . . . . .
H65 H 0.569974 0.486138 0.099426 0.069 Uiso 1 1 calc R . . . .
C66 C 0.4967(4) 0.5627(5) 0.0607(3) 0.059(2) Uani 1 1 d . . . . .
H66 H 0.499482 0.558225 0.025608 0.070 Uiso 1 1 calc R . . . .
C67 C 0.4507(4) 0.6110(5) 0.0674(3) 0.058(2) Uani 1 1 d . . . . .
H67 H 0.420860 0.638435 0.037343 0.069 Uiso 1 1 calc R . . . .
C68 C 0.4492(4) 0.6181(5) 0.1190(4) 0.056(2) Uani 1 1 d . . . . .
C69 C 0.4071(4) 0.6694(5) 0.1355(4) 0.059(2) Uani 1 1 d . . . . .
C70 C 0.3590(4) 0.7159(5) 0.1016(4) 0.068(2) Uani 1 1 d . . . . .
H70 H 0.352545 0.717659 0.063784 0.081 Uiso 1 1 calc R . . . .
C71 C 0.3198(4) 0.7602(5) 0.1206(4) 0.075(2) Uani 1 1 d . . . . .
H71 H 0.286144 0.791603 0.096632 0.090 Uiso 1 1 calc R . . . .
C72 C 0.3313(4) 0.7570(5) 0.1755(4) 0.068(2) Uani 1 1 d . . . . .
H72 H 0.305570 0.786939 0.190474 0.082 Uiso 1 1 calc R . . . .
C73 C 0.3797(4) 0.7107(5) 0.2085(3) 0.058(2) Uani 1 1 d . . . . .
H73 H 0.387150 0.709510 0.246543 0.070 Uiso 1 1 calc R . . . .
C74 C 0.6826(4) 0.3839(5) 0.3206(4) 0.061(2) Uani 1 1 d . . . . .
C75 C 0.7399(5) 0.3809(6) 0.3200(4) 0.075(2) Uani 1 1 d . . . . .
H75 H 0.749653 0.408583 0.291757 0.090 Uiso 1 1 calc R . . . .
C76 C 0.7847(5) 0.3356(6) 0.3621(5) 0.086(3) Uani 1 1 d . . . . .
H76 H 0.825599 0.334419 0.363694 0.103 Uiso 1 1 calc R . . . .
C77 C 0.7683(5) 0.2939(6) 0.4003(4) 0.079(3) Uani 1 1 d . . . . .
H77 H 0.798150 0.262768 0.428457 0.095 Uiso 1 1 calc R . . . .
C78 C 0.7093(4) 0.2954(5) 0.3992(4) 0.069(2) Uani 1 1 d . . . . .
C79 C 0.6893(5) 0.2506(5) 0.4383(4) 0.068(2) Uani 1 1 d . . . . .
C80 C 0.7274(4) 0.2038(6) 0.4817(4) 0.076(3) Uani 1 1 d . . . . .
H80 H 0.769420 0.199455 0.487174 0.092 Uiso 1 1 calc R . . . .
C81 C 0.7048(5) 0.1637(6) 0.5167(4) 0.080(3) Uani 1 1 d . . . . .
H81 H 0.730965 0.131138 0.546572 0.096 Uiso 1 1 calc R . . . .
C82 C 0.6453(6) 0.1704(6) 0.5089(4) 0.084(3) Uani 1 1 d . . . . .
H82 H 0.628702 0.141874 0.532542 0.101 Uiso 1 1 calc R . . . .
C83 C 0.6099(5) 0.2188(7) 0.4665(4) 0.101(3) Uani 1 1 d . . . . .
H83 H 0.568247 0.225318 0.461887 0.121 Uiso 1 1 calc R . . . .
C91 C 0.4601(4) 0.3426(5) 0.3691(3) 0.056(2) Uani 1 1 d . . . . .
H91 H 0.432768 0.358915 0.386741 0.068 Uiso 1 1 calc R . . . .
C92 C 0.5170(4) 0.3766(5) 0.3777(3) 0.057(2) Uani 1 1 d . . . . .
C93 C 0.4514(4) 0.2798(5) 0.3295(3) 0.0504(19) Uani 1 1 d . . . . .
C94 C 0.5527(4) 0.4415(5) 0.4170(3) 0.060(2) Uani 1 1 d . . . . .
C95 C 0.5476(4) 0.4459(6) 0.4665(4) 0.080(3) Uani 1 1 d . . . . .
H95 H 0.521609 0.407263 0.476180 0.096 Uiso 1 1 calc R . . . .
C96 C 0.5814(5) 0.5086(7) 0.5029(4) 0.087(3) Uani 1 1 d . . . . .
H96 H 0.576892 0.516999 0.537093 0.104 Uiso 1 1 calc R . . . .
C97 C 0.6212(4) 0.5576(6) 0.4881(4) 0.077(3) Uani 1 1 d . . . . .
H97 H 0.646228 0.599018 0.512884 0.092 Uiso 1 1 calc R . . . .
C98 C 0.6253(4) 0.5476(6) 0.4380(4) 0.064(2) Uani 1 1 d . . . . .
C99A C 0.6681(4) 0.5990(6) 0.4206(4) 0.070(2) Uani 1 1 d . . . . .
C11A C 0.7345(5) 0.7173(7) 0.4298(5) 0.109(4) Uani 1 1 d . . . . .
H11B H 0.752357 0.769586 0.447727 0.131 Uiso 1 1 calc R . . . .
C12A C 0.7495(5) 0.6876(7) 0.3876(4) 0.092(3) Uani 1 1 d . . . . .
H12A H 0.777204 0.717696 0.374928 0.111 Uiso 1 1 calc R . . . .
N34A N 0.6841(4) 0.5669(5) 0.3804(3) 0.092(2) Uani 1 1 d . . . . .
C10B C 0.6946(5) 0.6736(7) 0.4468(4) 0.092(3) Uani 1 1 d . . . . .
H10B H 0.685027 0.694674 0.476861 0.111 Uiso 1 1 calc R . . . .
C104 C 0.4035(4) 0.2205(5) 0.3010(3) 0.055(2) Uani 1 1 d . . . . .
C105 C 0.3469(4) 0.2111(5) 0.3051(3) 0.061(2) Uani 1 1 d . . . . .
H105 H 0.334567 0.247506 0.328541 0.073 Uiso 1 1 calc R . . . .
C106 C 0.3091(4) 0.1482(6) 0.2746(3) 0.066(2) Uani 1 1 d . . . . .
H106 H 0.269756 0.141550 0.276366 0.079 Uiso 1 1 calc R . . . .
C107 C 0.3277(4) 0.0929(5) 0.2405(3) 0.064(2) Uani 1 1 d . . . . .
H107 H 0.301410 0.049017 0.219398 0.076 Uiso 1 1 calc R . . . .
C108 C 0.3845(4) 0.1041(5) 0.2385(3) 0.057(2) Uani 1 1 d . . . . .
C109 C 0.4146(4) 0.0535(5) 0.2081(3) 0.060(2) Uani 1 1 d . . . . .
C110 C 0.3869(4) -0.0114(5) 0.1716(3) 0.068(2) Uani 1 1 d . . . . .
H110 H 0.345527 -0.026317 0.163842 0.081 Uiso 1 1 calc R . . . .
C111 C 0.4218(5) -0.0541(5) 0.1465(4) 0.082(3) Uani 1 1 d . . . . .
H111 H 0.404418 -0.099165 0.120952 0.098 Uiso 1 1 calc R . . . .
C112 C 0.4814(5) -0.0313(6) 0.1586(4) 0.078(3) Uani 1 1 d . . . . .
H112 H 0.506203 -0.060402 0.142244 0.094 Uiso 1 1 calc R . . . .
C113 C 0.5036(4) 0.0346(5) 0.1949(4) 0.069(2) Uani 1 1 d . . . . .
H113 H 0.544572 0.051587 0.202638 0.083 Uiso 1 1 calc R . . . .
B1 B 0.5414(6) 0.8036(7) 0.0833(4) 0.072(3) Uani 1 1 d . . . . .
F11 F 0.4899(2) 0.7998(3) 0.0934(3) 0.1010(18) Uani 1 1 d . . . . .
F12 F 0.5322(5) 0.8074(5) 0.0298(3) 0.187(4) Uani 1 1 d . . . . .
F13 F 0.5788(2) 0.7320(3) 0.10603(19) 0.0762(13) Uani 1 1 d . . . . .
F14 F 0.5719(2) 0.8781(3) 0.1082(3) 0.112(2) Uani 1 1 d . . . . .
B2 B 0.7910(5) 0.9182(8) 0.3673(5) 0.078(3) Uani 1 1 d . . . . .
F21 F 0.7469(2) 0.9200(3) 0.38930(18) 0.0791(14) Uani 1 1 d . . . . .
F22 F 0.8398(3) 0.8746(4) 0.3987(4) 0.152(3) Uani 1 1 d . . . . .
F23 F 0.7691(3) 0.8758(5) 0.3182(3) 0.160(3) Uani 1 1 d . . . . .
F24 F 0.8083(2) 1.0014(3) 0.36131(19) 0.0831(14) Uani 1 1 d . . . . .
B3 B 0.2148(5) 0.9308(6) 0.1316(5) 0.063(3) Uani 1 1 d . . . . .
F31 F 0.1670(2) 0.8735(3) 0.11593(18) 0.0925(16) Uani 1 1 d . . . . .
F32 F 0.25058(19) 0.9138(3) 0.18488(18) 0.0675(12) Uani 1 1 d . . . . .
F33 F 0.2466(2) 0.9265(3) 0.09745(18) 0.0708(13) Uani 1 1 d . . . . .
F34 F 0.1911(2) 1.0147(3) 0.12997(18) 0.0800(14) Uani 1 1 d . . . . .
B0AA B 0.5511(5) 0.8056(6) 0.5142(4) 0.061(3) Uani 1 1 d . . . . .
F5 F 0.4995(3) 0.8537(4) 0.4822(2) 0.1185(19) Uani 1 1 d . . . . .
F6 F 0.5307(3) 0.7242(3) 0.51470(19) 0.0947(16) Uani 1 1 d . . . . .
F1 F 0.5729(2) 0.8402(3) 0.56469(19) 0.0852(15) Uani 1 1 d . . . . .
F2 F 0.5906(2) 0.8102(3) 0.48717(19) 0.0920(16) Uani 1 1 d . . . . .
C0AA C 0.7224(5) 0.6119(8) 0.3645(5) 0.115(4) Uani 1 1 d . . . . .
H0AA H 0.731736 0.589949 0.334624 0.138 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6081(6) 0.4100(9) 0.3613(5) 0.079(7) Uani 0.094(5) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.947(6) . ?
Fe1 N3 1.845(7) . ?
Fe1 N4 1.958(7) . ?
Fe1 N32 1.948(6) . ?
Fe1 N35 1.870(6) . ?
Fe1 N36 1.937(7) . ?
Fe2 N12 1.943(6) . ?
Fe2 N15 1.876(5) . ?
Fe2 N16 1.957(6) . ?
Fe2 N21 1.938(6) . ?
Fe2 N23 1.871(6) . ?
Fe2 N24 1.941(6) . ?
N1 N2 1.345(8) . ?
N1 C2 1.334(9) . ?
N2 C3 1.350(9) . ?
N3 C4 1.362(9) . ?
N3 C8 1.365(10) . ?
N4 C9 1.352(10) . ?
N4 C13 1.349(10) . ?
N5 C14 1.328(9) . ?
N5 C18 1.333(9) . ?
N6 C19 1.340(9) . ?
N6 C23 1.337(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.343(7) . ?
N11 C32 1.324(9) . ?
N12 C33 1.355(8) . ?
N13 H13 0.8800 . ?
N13 C34 1.360(9) . ?
N13 C38 1.348(9) . ?
N14 C39 1.333(10) . ?
N14 C43 1.321(10) . ?
N15 C44 1.357(8) . ?
N15 C48 1.351(9) . ?
N16 C49 1.365(9) . ?
N16 C53 1.336(10) . ?
N21 N22 1.348(8) . ?
N21 C62 1.354(9) . ?
N22 C63 1.317(9) . ?
N22 Fe3 1.970(15) . ?
N23 C64 1.348(9) . ?
N23 C68 1.337(10) . ?
N24 C69 1.342(9) . ?
N24 C73 1.366(9) . ?
N25 C74 1.352(9) . ?
N25 C78 1.369(10) . ?
N25 Fe3 1.766(15) . ?
N26 C79 1.345(11) . ?
N26 C83 1.329(11) . ?
N31 N32 1.337(8) . ?
N31 C92 1.343(9) . ?
N31 Fe3 1.918(15) . ?
N32 C93 1.338(9) . ?
N33 C94 1.326(9) . ?
N33 C98 1.346(10) . ?
N33 Fe3 1.762(15) . ?
N35 C104 1.370(9) . ?
N35 C108 1.352(9) . ?
N36 C109 1.333(10) . ?
N36 C113 1.317(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(10) . ?
C1 C3 1.366(11) . ?
C2 C4 1.449(11) . ?
C3 C14 1.464(11) . ?
C4 C5 1.373(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.346(11) . ?
C8 C9 1.468(11) . ?
C9 C10 1.377(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(11) . ?
C11 H11A 0.9500 . ?
C11 C12 1.362(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.397(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.358(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(10) . ?
C18 C19 1.477(10) . ?
C19 C20 1.385(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.360(10) . ?
C31 C33 1.373(10) . ?
C32 C34 1.448(11) . ?
C33 C44 1.437(10) . ?
C34 C35 1.362(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.408(11) . ?
C38 C39 1.461(11) . ?
C39 C40 1.374(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.362(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.360(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.363(10) . ?
C48 C49 1.475(11) . ?
C49 C50 1.380(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.366(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.368(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.374(10) . ?
C61 C63 1.377(11) . ?
C62 C64 1.449(11) . ?
C63 C74 1.454(11) . ?
C63 Fe3 2.464(16) . ?
C64 C65 1.393(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.374(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.371(10) . ?
C68 C69 1.447(11) . ?
C69 C70 1.368(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.375(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.371(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.363(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.357(11) . ?
C74 Fe3 2.388(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.412(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.356(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.379(12) . ?
C78 C79 1.446(12) . ?
C79 C80 1.377(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.362(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.346(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.353(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.381(10) . ?
C91 C93 1.379(10) . ?
C92 C94 1.467(11) . ?
C92 Fe3 2.390(16) . ?
C93 C104 1.437(11) . ?
C94 C95 1.347(11) . ?
C94 Fe3 2.331(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.392(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.360(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.364(11) . ?
C98 C99A 1.472(11) . ?
C99A N34A 1.335(10) . ?
C99A C10B 1.368(11) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.356(12) . ?
C11A C10B 1.354(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.360(12) . ?
N34A C0AA 1.315(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.382(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.363(11) . ?
C106 H106 0.9500 . ?
C106 C107 1.412(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.367(10) . ?
C108 C109 1.463(11) . ?
C109 C110 1.377(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.387(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.369(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.362(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.332(12) . ?
B1 F12 1.344(11) . ?
B1 F13 1.403(12) . ?
B1 F14 1.385(11) . ?
B2 F21 1.357(11) . ?
B2 F22 1.333(13) . ?
B2 F23 1.371(12) . ?
B2 F24 1.366(11) . ?
B3 F31 1.372(10) . ?
B3 F32 1.378(11) . ?
B3 F33 1.359(10) . ?
B3 F34 1.398(11) . ?
B0AA F5 1.417(11) . ?
B0AA F6 1.340(10) . ?
B0AA F1 1.350(11) . ?
B0AA F2 1.359(10) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 160.4(3) . . ?
N1 Fe1 N32 94.1(2) . . ?
N3 Fe1 N1 79.6(3) . . ?
N3 Fe1 N4 80.8(3) . . ?
N3 Fe1 N32 102.6(3) . . ?
N3 Fe1 N35 175.9(3) . . ?
N3 Fe1 N36 97.5(3) . . ?
N32 Fe1 N4 90.4(2) . . ?
N35 Fe1 N1 103.4(3) . . ?
N35 Fe1 N4 96.1(3) . . ?
N35 Fe1 N32 79.9(3) . . ?
N35 Fe1 N36 80.1(3) . . ?
N36 Fe1 N1 89.0(3) . . ?
N36 Fe1 N4 93.3(3) . . ?
N36 Fe1 N32 159.9(3) . . ?
N12 Fe2 N16 160.0(3) . . ?
N15 Fe2 N12 79.1(3) . . ?
N15 Fe2 N16 81.0(3) . . ?
N15 Fe2 N21 102.7(3) . . ?
N15 Fe2 N24 97.8(3) . . ?
N21 Fe2 N12 95.1(2) . . ?
N21 Fe2 N16 90.5(3) . . ?
N21 Fe2 N24 159.6(3) . . ?
N23 Fe2 N12 102.0(3) . . ?
N23 Fe2 N15 177.4(3) . . ?
N23 Fe2 N16 97.9(3) . . ?
N23 Fe2 N21 79.6(3) . . ?
N23 Fe2 N24 80.0(3) . . ?
N24 Fe2 N12 88.6(2) . . ?
N24 Fe2 N16 92.8(2) . . ?
N2 N1 Fe1 137.3(6) . . ?
C2 N1 Fe1 115.8(6) . . ?
C2 N1 N2 106.5(6) . . ?
N1 N2 C3 109.7(6) . . ?
C4 N3 Fe1 121.5(6) . . ?
C4 N3 C8 118.4(7) . . ?
C8 N3 Fe1 119.9(6) . . ?
C9 N4 Fe1 116.2(6) . . ?
C13 N4 Fe1 125.6(6) . . ?
C13 N4 C9 118.2(7) . . ?
C14 N5 C18 118.5(6) . . ?
C23 N6 C19 118.3(7) . . ?
N12 N11 H11 124.3 . . ?
C32 N11 H11 124.3 . . ?
C32 N11 N12 111.3(6) . . ?
N11 N12 Fe2 138.5(5) . . ?
N11 N12 C33 104.7(5) . . ?
C33 N12 Fe2 116.3(5) . . ?
C34 N13 H13 119.0 . . ?
C38 N13 H13 119.0 . . ?
C38 N13 C34 122.1(7) . . ?
C43 N14 C39 118.2(7) . . ?
C44 N15 Fe2 121.1(5) . . ?
C48 N15 Fe2 119.8(5) . . ?
C48 N15 C44 118.7(6) . . ?
C49 N16 Fe2 115.3(5) . . ?
C53 N16 Fe2 126.2(6) . . ?
C53 N16 C49 118.4(7) . . ?
N22 N21 Fe2 137.4(5) . . ?
N22 N21 C62 105.5(6) . . ?
C62 N21 Fe2 116.9(6) . . ?
N21 N22 Fe3 150.7(6) . . ?
C63 N22 N21 110.4(6) . . ?
C63 N22 Fe3 95.0(7) . . ?
C64 N23 Fe2 120.1(5) . . ?
C68 N23 Fe2 120.2(5) . . ?
C68 N23 C64 119.6(6) . . ?
C69 N24 Fe2 115.8(6) . . ?
C69 N24 C73 117.8(7) . . ?
C73 N24 Fe2 126.4(6) . . ?
C74 N25 C78 120.4(7) . . ?
C74 N25 Fe3 99.1(7) . . ?
C78 N25 Fe3 129.7(7) . . ?
C83 N26 C79 118.3(8) . . ?
N32 N31 C92 111.2(6) . . ?
N32 N31 Fe3 155.1(7) . . ?
C92 N31 Fe3 92.5(7) . . ?
N31 N32 Fe1 137.7(6) . . ?
N31 N32 C93 106.1(6) . . ?
C93 N32 Fe1 115.7(6) . . ?
C94 N33 C98 117.4(7) . . ?
C94 N33 Fe3 97.0(7) . . ?
C98 N33 Fe3 132.1(7) . . ?
C104 N35 Fe1 119.5(6) . . ?
C108 N35 Fe1 119.7(5) . . ?
C108 N35 C104 120.2(7) . . ?
C109 N36 Fe1 117.0(6) . . ?
C113 N36 Fe1 125.8(6) . . ?
C113 N36 C109 117.1(7) . . ?
C2 C1 H1 127.5 . . ?
C3 C1 H1 127.5 . . ?
C3 C1 C2 104.9(7) . . ?
N1 C2 C1 110.6(7) . . ?
N1 C2 C4 113.9(7) . . ?
C1 C2 C4 135.4(8) . . ?
N2 C3 C1 108.3(7) . . ?
N2 C3 C14 118.7(8) . . ?
C1 C3 C14 133.0(8) . . ?
N3 C4 C2 108.7(7) . . ?
N3 C4 C5 122.2(8) . . ?
C5 C4 C2 129.1(8) . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.5(8) . . ?
C6 C5 H5 121.2 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(8) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(8) . . ?
C8 C7 H7 120.4 . . ?
N3 C8 C9 111.3(8) . . ?
C7 C8 N3 121.9(8) . . ?
C7 C8 C9 126.7(9) . . ?
N4 C9 C8 111.7(8) . . ?
N4 C9 C10 122.5(8) . . ?
C10 C9 C8 125.8(9) . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.8(8) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 C10 121.3(8) . . ?
C12 C11 H11A 119.3 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(8) . . ?
C13 C12 H12 121.1 . . ?
N4 C13 C12 122.2(8) . . ?
N4 C13 H13A 118.9 . . ?
C12 C13 H13A 118.9 . . ?
N5 C14 C3 117.2(7) . . ?
N5 C14 C15 122.1(7) . . ?
C15 C14 C3 120.6(8) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(7) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(7) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
N5 C18 C17 122.0(7) . . ?
N5 C18 C19 116.7(7) . . ?
C17 C18 C19 121.2(8) . . ?
N6 C19 C18 116.7(7) . . ?
N6 C19 C20 121.4(7) . . ?
C20 C19 C18 121.9(7) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(7) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.1(8) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 122.0 . . ?
C23 C22 C21 115.9(7) . . ?
C23 C22 H22 122.0 . . ?
N6 C23 C22 124.5(7) . . ?
N6 C23 H23 117.7 . . ?
C22 C23 H23 117.7 . . ?
C32 C31 H31 127.5 . . ?
C32 C31 C33 105.1(7) . . ?
C33 C31 H31 127.5 . . ?
N11 C32 C31 108.4(7) . . ?
N11 C32 C34 122.0(7) . . ?
C31 C32 C34 129.6(8) . . ?
N12 C33 C31 110.5(6) . . ?
N12 C33 C44 113.6(7) . . ?
C31 C33 C44 135.9(7) . . ?
N13 C34 C32 118.8(7) . . ?
N13 C34 C35 119.6(8) . . ?
C35 C34 C32 121.6(8) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(8) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(8) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(7) . . ?
C38 C37 H37 119.9 . . ?
N13 C38 C37 118.3(7) . . ?
N13 C38 C39 117.7(8) . . ?
C37 C38 C39 124.0(8) . . ?
N14 C39 C38 116.8(8) . . ?
N14 C39 C40 122.0(7) . . ?
C40 C39 C38 121.1(9) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 C39 118.0(8) . . ?
C41 C40 H40 121.0 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(8) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 121.5 . . ?
C41 C42 C43 116.9(8) . . ?
C43 C42 H42 121.5 . . ?
N14 C43 C42 124.1(8) . . ?
N14 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
N15 C44 C33 109.5(6) . . ?
N15 C44 C45 120.9(7) . . ?
C45 C44 C33 129.6(7) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(7) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(7) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.6(8) . . ?
C48 C47 H47 120.7 . . ?
N15 C48 C47 122.3(7) . . ?
N15 C48 C49 111.0(7) . . ?
C47 C48 C49 126.6(8) . . ?
N16 C49 C48 112.7(8) . . ?
N16 C49 C50 121.3(7) . . ?
C50 C49 C48 125.9(8) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(8) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 121.3 . . ?
C50 C51 C52 117.4(8) . . ?
C52 C51 H51 121.3 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.7(8) . . ?
C53 C52 H52 119.6 . . ?
N16 C53 C52 121.7(8) . . ?
N16 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C62 C61 H61 127.9 . . ?
C62 C61 C63 104.1(7) . . ?
C63 C61 H61 127.9 . . ?
N21 C62 C61 110.6(7) . . ?
N21 C62 C64 111.8(7) . . ?
C61 C62 C64 137.6(8) . . ?
N22 C63 C61 109.3(7) . . ?
N22 C63 C74 121.2(8) . . ?
N22 C63 Fe3 52.8(6) . . ?
C61 C63 C74 129.5(8) . . ?
C61 C63 Fe3 156.9(7) . . ?
C74 C63 Fe3 69.7(6) . . ?
N23 C64 C62 111.1(7) . . ?
N23 C64 C65 120.9(8) . . ?
C65 C64 C62 128.0(8) . . ?
C64 C65 H65 121.0 . . ?
C66 C65 C64 118.0(7) . . ?
C66 C65 H65 121.0 . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 120.9(7) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 121.1 . . ?
C68 C67 C66 117.8(8) . . ?
C68 C67 H67 121.1 . . ?
N23 C68 C67 122.6(7) . . ?
N23 C68 C69 110.6(7) . . ?
C67 C68 C69 126.8(9) . . ?
N24 C69 C68 113.4(8) . . ?
N24 C69 C70 120.7(8) . . ?
C70 C69 C68 125.9(9) . . ?
C69 C70 H70 119.0 . . ?
C69 C70 C71 122.0(8) . . ?
C71 C70 H70 119.0 . . ?
C70 C71 H71 121.5 . . ?
C72 C71 C70 117.1(8) . . ?
C72 C71 H71 121.5 . . ?
C71 C72 H72 120.1 . . ?
C73 C72 C71 119.9(8) . . ?
C73 C72 H72 120.1 . . ?
N24 C73 H73 118.7 . . ?
C72 C73 N24 122.5(7) . . ?
C72 C73 H73 118.7 . . ?
N25 C74 C63 117.1(7) . . ?
N25 C74 C75 121.9(8) . . ?
N25 C74 Fe3 46.9(5) . . ?
C63 C74 Fe3 75.5(6) . . ?
C75 C74 C63 121.0(8) . . ?
C75 C74 Fe3 154.6(7) . . ?
C74 C75 H75 120.8 . . ?
C74 C75 C76 118.5(8) . . ?
C76 C75 H75 120.8 . . ?
C75 C76 H76 120.6 . . ?
C77 C76 C75 118.8(9) . . ?
C77 C76 H76 120.6 . . ?
C76 C77 H77 119.1 . . ?
C76 C77 C78 121.7(9) . . ?
C78 C77 H77 119.1 . . ?
N25 C78 C77 118.6(9) . . ?
N25 C78 C79 117.6(8) . . ?
C77 C78 C79 123.8(9) . . ?
N26 C79 C78 116.3(9) . . ?
N26 C79 C80 120.0(8) . . ?
C80 C79 C78 123.7(10) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 119.9(9) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.1 . . ?
C82 C81 C80 119.8(9) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 H82 120.9 . . ?
C81 C82 C83 118.2(10) . . ?
C83 C82 H82 120.9 . . ?
N26 C83 C82 123.7(10) . . ?
N26 C83 H83 118.2 . . ?
C82 C83 H83 118.2 . . ?
C92 C91 H91 127.4 . . ?
C93 C91 H91 127.4 . . ?
C93 C91 C92 105.3(7) . . ?
N31 C92 C91 107.0(7) . . ?
N31 C92 C94 122.0(8) . . ?
N31 C92 Fe3 53.3(5) . . ?
C91 C92 C94 130.8(8) . . ?
C91 C92 Fe3 159.0(7) . . ?
C94 C92 Fe3 69.7(6) . . ?
N32 C93 C91 110.4(7) . . ?
N32 C93 C104 114.0(7) . . ?
C91 C93 C104 135.6(8) . . ?
N33 C94 C92 116.4(7) . . ?
N33 C94 C95 124.3(8) . . ?
N33 C94 Fe3 48.6(5) . . ?
C92 C94 Fe3 74.1(6) . . ?
C95 C94 C92 119.2(8) . . ?
C95 C94 Fe3 151.2(7) . . ?
C94 C95 H95 120.9 . . ?
C94 C95 C96 118.2(8) . . ?
C96 C95 H95 120.9 . . ?
C95 C96 H96 121.0 . . ?
C97 C96 C95 118.1(8) . . ?
C97 C96 H96 121.0 . . ?
C96 C97 H97 119.8 . . ?
C96 C97 C98 120.3(8) . . ?
C98 C97 H97 119.8 . . ?
N33 C98 C97 121.6(8) . . ?
N33 C98 C99A 116.5(7) . . ?
C97 C98 C99A 121.9(9) . . ?
N34A C99A C98 117.6(8) . . ?
N34A C99A C10B 120.0(8) . . ?
C10B C99A C98 122.2(9) . . ?
C12A C11A H11B 119.5 . . ?
C10B C11A H11B 119.5 . . ?
C10B C11A C12A 121.1(9) . . ?
C11A C12A H12A 122.2 . . ?
C11A C12A C0AA 115.7(9) . . ?
C0AA C12A H12A 122.2 . . ?
C0AA N34A C99A 118.3(8) . . ?
C99A C10B H10B 120.2 . . ?
C11A C10B C99A 119.7(9) . . ?
C11A C10B H10B 120.2 . . ?
N35 C104 C93 110.0(7) . . ?
N35 C104 C105 121.1(7) . . ?
C105 C104 C93 128.9(8) . . ?
C104 C105 H105 120.8 . . ?
C106 C105 C104 118.4(7) . . ?
C106 C105 H105 120.8 . . ?
C105 C106 H106 119.6 . . ?
C105 C106 C107 120.9(8) . . ?
C107 C106 H106 119.6 . . ?
C106 C107 H107 120.8 . . ?
C108 C107 C106 118.5(8) . . ?
C108 C107 H107 120.8 . . ?
N35 C108 C107 120.9(7) . . ?
N35 C108 C109 110.5(7) . . ?
C107 C108 C109 128.6(9) . . ?
N36 C109 C108 112.5(8) . . ?
N36 C109 C110 123.4(8) . . ?
C110 C109 C108 124.2(9) . . ?
C109 C110 H110 121.4 . . ?
C109 C110 C111 117.3(8) . . ?
C111 C110 H110 121.4 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.1(8) . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 121.3 . . ?
C113 C112 C111 117.3(8) . . ?
C113 C112 H112 121.3 . . ?
N36 C113 C112 124.9(8) . . ?
N36 C113 H113 117.6 . . ?
C112 C113 H113 117.6 . . ?
F11 B1 F12 112.9(11) . . ?
F11 B1 F13 111.1(8) . . ?
F11 B1 F14 107.3(7) . . ?
F12 B1 F13 108.9(7) . . ?
F12 B1 F14 108.9(9) . . ?
F14 B1 F13 107.6(9) . . ?
F21 B2 F23 108.6(8) . . ?
F21 B2 F24 109.6(9) . . ?
F22 B2 F21 111.7(10) . . ?
F22 B2 F23 107.4(10) . . ?
F22 B2 F24 108.3(8) . . ?
F24 B2 F23 111.4(9) . . ?
F31 B3 F32 109.0(7) . . ?
F31 B3 F34 107.7(8) . . ?
F32 B3 F34 107.5(7) . . ?
F33 B3 F31 110.9(8) . . ?
F33 B3 F32 112.3(8) . . ?
F33 B3 F34 109.4(7) . . ?
F6 B0AA F5 104.8(8) . . ?
F6 B0AA F1 111.8(8) . . ?
F6 B0AA F2 111.6(8) . . ?
F1 B0AA F5 109.1(7) . . ?
F1 B0AA F2 113.6(8) . . ?
F2 B0AA F5 105.4(7) . . ?
C12A C0AA H0AA 117.5 . . ?
N34A C0AA C12A 125.1(9) . . ?
N34A C0AA H0AA 117.5 . . ?
N25 Fe3 N22 98.8(7) . . ?
N25 Fe3 N31 103.0(7) . . ?
N31 Fe3 N22 102.6(7) . . ?
N33 Fe3 N22 102.1(7) . . ?
N33 Fe3 N25 143.0(9) . . ?
N33 Fe3 N31 101.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -169.5(5) . . . . ?
Fe1 N1 C2 C1 172.2(5) . . . . ?
Fe1 N1 C2 C4 -6.0(8) . . . . ?
Fe1 N3 C4 C2 1.1(8) . . . . ?
Fe1 N3 C4 C5 -176.6(6) . . . . ?
Fe1 N3 C8 C7 176.0(6) . . . . ?
Fe1 N3 C8 C9 -3.0(8) . . . . ?
Fe1 N4 C9 C8 -0.2(8) . . . . ?
Fe1 N4 C9 C10 -177.6(6) . . . . ?
Fe1 N4 C13 C12 178.9(6) . . . . ?
Fe1 N32 C93 C91 170.5(4) . . . . ?
Fe1 N32 C93 C104 -8.2(8) . . . . ?
Fe1 N35 C104 C93 5.1(7) . . . . ?
Fe1 N35 C104 C105 -173.4(5) . . . . ?
Fe1 N35 C108 C107 174.3(5) . . . . ?
Fe1 N35 C108 C109 -5.0(8) . . . . ?
Fe1 N36 C109 C108 -4.5(8) . . . . ?
Fe1 N36 C109 C110 176.1(6) . . . . ?
Fe1 N36 C113 C112 -176.6(6) . . . . ?
Fe2 N12 C33 C31 172.1(5) . . . . ?
Fe2 N12 C33 C44 -6.2(8) . . . . ?
Fe2 N15 C44 C33 3.8(8) . . . . ?
Fe2 N15 C44 C45 -174.6(5) . . . . ?
Fe2 N15 C48 C47 176.1(6) . . . . ?
Fe2 N15 C48 C49 -3.6(8) . . . . ?
Fe2 N16 C49 C48 -5.6(8) . . . . ?
Fe2 N16 C49 C50 177.7(6) . . . . ?
Fe2 N16 C53 C52 -176.5(6) . . . . ?
Fe2 N21 N22 C63 -172.2(6) . . . . ?
Fe2 N21 N22 Fe3 39.4(16) . . . . ?
Fe2 N21 C62 C61 174.1(5) . . . . ?
Fe2 N21 C62 C64 -7.1(8) . . . . ?
Fe2 N23 C64 C62 2.2(8) . . . . ?
Fe2 N23 C64 C65 -178.7(5) . . . . ?
Fe2 N23 C68 C67 178.8(5) . . . . ?
Fe2 N23 C68 C69 0.3(8) . . . . ?
Fe2 N24 C69 C68 -1.0(8) . . . . ?
Fe2 N24 C69 C70 176.9(6) . . . . ?
Fe2 N24 C73 C72 -176.2(5) . . . . ?
N1 Fe1 N3 C4 -3.4(5) . . . . ?
N1 Fe1 N3 C8 -177.5(6) . . . . ?
N1 Fe1 N35 C104 -99.3(5) . . . . ?
N1 Fe1 N35 C108 88.7(5) . . . . ?
N1 N2 C3 C1 -2.0(8) . . . . ?
N1 N2 C3 C14 178.8(6) . . . . ?
N1 C2 C4 N3 3.2(9) . . . . ?
N1 C2 C4 C5 -179.2(7) . . . . ?
N2 N1 C2 C1 -1.6(8) . . . . ?
N2 N1 C2 C4 -179.8(6) . . . . ?
N2 C3 C14 N5 37.8(9) . . . . ?
N2 C3 C14 C15 -139.1(7) . . . . ?
N3 C4 C5 C6 1.9(11) . . . . ?
N3 C8 C9 N4 1.9(9) . . . . ?
N3 C8 C9 C10 179.2(7) . . . . ?
N4 Fe1 N3 C4 176.4(6) . . . . ?
N4 Fe1 N3 C8 2.3(5) . . . . ?
N4 Fe1 N35 C104 81.8(5) . . . . ?
N4 Fe1 N35 C108 -90.2(5) . . . . ?
N4 C9 C10 C11 -3.5(12) . . . . ?
N5 C14 C15 C16 -1.4(11) . . . . ?
N5 C18 C19 N6 -15.9(10) . . . . ?
N5 C18 C19 C20 165.4(7) . . . . ?
N6 C19 C20 C21 -2.6(11) . . . . ?
N11 N12 C33 C31 -1.1(8) . . . . ?
N11 N12 C33 C44 -179.4(6) . . . . ?
N11 C32 C34 N13 33.0(10) . . . . ?
N11 C32 C34 C35 -148.4(7) . . . . ?
N12 Fe2 N15 C44 -5.7(5) . . . . ?
N12 Fe2 N15 C48 -178.1(6) . . . . ?
N12 Fe2 N23 C64 -97.8(5) . . . . ?
N12 Fe2 N23 C68 85.7(5) . . . . ?
N12 N11 C32 C31 0.0(8) . . . . ?
N12 N11 C32 C34 177.4(6) . . . . ?
N12 C33 C44 N15 1.7(8) . . . . ?
N12 C33 C44 C45 179.9(7) . . . . ?
N13 C34 C35 C36 -1.5(11) . . . . ?
N13 C38 C39 N14 -2.6(10) . . . . ?
N13 C38 C39 C40 -179.9(7) . . . . ?
N14 C39 C40 C41 -0.3(12) . . . . ?
N15 C44 C45 C46 -0.1(11) . . . . ?
N15 C48 C49 N16 5.8(9) . . . . ?
N15 C48 C49 C50 -177.6(8) . . . . ?
N16 Fe2 N15 C44 173.0(6) . . . . ?
N16 Fe2 N15 C48 0.6(5) . . . . ?
N16 Fe2 N23 C64 84.4(5) . . . . ?
N16 Fe2 N23 C68 -92.1(5) . . . . ?
N16 C49 C50 C51 -1.8(13) . . . . ?
N21 Fe2 N15 C44 -98.5(5) . . . . ?
N21 Fe2 N15 C48 89.1(6) . . . . ?
N21 Fe2 N23 C64 -4.7(5) . . . . ?
N21 Fe2 N23 C68 178.8(6) . . . . ?
N21 N22 C63 C61 -1.9(8) . . . . ?
N21 N22 C63 C74 -179.6(6) . . . . ?
N21 N22 C63 Fe3 -165.0(7) . . . . ?
N21 C62 C64 N23 3.2(9) . . . . ?
N21 C62 C64 C65 -175.8(7) . . . . ?
N22 N21 C62 C61 -1.6(8) . . . . ?
N22 N21 C62 C64 177.1(6) . . . . ?
N22 C63 C74 N25 34.5(10) . . . . ?
N22 C63 C74 C75 -146.5(8) . . . . ?
N22 C63 C74 Fe3 12.3(7) . . . . ?
N23 C64 C65 C66 2.0(10) . . . . ?
N23 C68 C69 N24 0.5(9) . . . . ?
N23 C68 C69 C70 -177.3(7) . . . . ?
N24 Fe2 N15 C44 81.4(5) . . . . ?
N24 Fe2 N15 C48 -91.0(6) . . . . ?
N24 Fe2 N23 C64 175.8(5) . . . . ?
N24 Fe2 N23 C68 -0.7(5) . . . . ?
N24 C69 C70 C71 -0.4(12) . . . . ?
N25 C74 C75 C76 -4.1(12) . . . . ?
N25 C78 C79 N26 -0.3(11) . . . . ?
N25 C78 C79 C80 -179.1(7) . . . . ?
N26 C79 C80 C81 1.0(13) . . . . ?
N31 N32 C93 C91 -2.5(8) . . . . ?
N31 N32 C93 C104 178.7(5) . . . . ?
N31 C92 C94 N33 35.5(10) . . . . ?
N31 C92 C94 C95 -141.3(8) . . . . ?
N31 C92 C94 Fe3 10.9(7) . . . . ?
N32 Fe1 N3 C4 -95.3(6) . . . . ?
N32 Fe1 N3 C8 90.7(6) . . . . ?
N32 Fe1 N35 C104 -7.5(5) . . . . ?
N32 Fe1 N35 C108 -179.5(6) . . . . ?
N32 N31 C92 C91 -0.3(8) . . . . ?
N32 N31 C92 C94 175.0(6) . . . . ?
N32 N31 C92 Fe3 -172.2(7) . . . . ?
N32 C93 C104 N35 2.3(8) . . . . ?
N32 C93 C104 C105 -179.4(7) . . . . ?
N33 C94 C95 C96 4.2(13) . . . . ?
N33 C98 C99A N34A -21.7(11) . . . . ?
N33 C98 C99A C10B 163.3(8) . . . . ?
N35 C104 C105 C106 -0.4(11) . . . . ?
N35 C108 C109 N36 5.8(9) . . . . ?
N35 C108 C109 C110 -174.8(7) . . . . ?
N36 Fe1 N3 C4 84.2(6) . . . . ?
N36 Fe1 N3 C8 -89.9(6) . . . . ?
N36 Fe1 N35 C104 174.2(5) . . . . ?
N36 Fe1 N35 C108 2.2(5) . . . . ?
N36 C109 C110 C111 0.1(12) . . . . ?
C1 C2 C4 N3 -174.4(8) . . . . ?
C1 C2 C4 C5 3.2(14) . . . . ?
C1 C3 C14 N5 -141.1(8) . . . . ?
C1 C3 C14 C15 42.0(12) . . . . ?
C2 N1 N2 C3 2.2(7) . . . . ?
C2 C1 C3 N2 1.0(8) . . . . ?
C2 C1 C3 C14 180.0(7) . . . . ?
C2 C4 C5 C6 -175.4(7) . . . . ?
C3 C1 C2 N1 0.4(8) . . . . ?
C3 C1 C2 C4 178.0(8) . . . . ?
C3 C14 C15 C16 175.3(7) . . . . ?
C4 N3 C8 C7 1.7(11) . . . . ?
C4 N3 C8 C9 -177.2(6) . . . . ?
C4 C5 C6 C7 -0.5(12) . . . . ?
C5 C6 C7 C8 -0.1(12) . . . . ?
C6 C7 C8 N3 -0.5(12) . . . . ?
C6 C7 C8 C9 178.3(7) . . . . ?
C7 C8 C9 N4 -177.0(7) . . . . ?
C7 C8 C9 C10 0.3(13) . . . . ?
C8 N3 C4 C2 175.3(6) . . . . ?
C8 N3 C4 C5 -2.5(11) . . . . ?
C8 C9 C10 C11 179.4(7) . . . . ?
C9 N4 C13 C12 -2.4(11) . . . . ?
C9 C10 C11 C12 2.2(13) . . . . ?
C10 C11 C12 C13 -1.1(13) . . . . ?
C11 C12 C13 N4 1.2(12) . . . . ?
C13 N4 C9 C8 -179.0(6) . . . . ?
C13 N4 C9 C10 3.6(11) . . . . ?
C14 N5 C18 C17 -0.2(10) . . . . ?
C14 N5 C18 C19 177.1(6) . . . . ?
C14 C15 C16 C17 1.2(11) . . . . ?
C15 C16 C17 C18 -0.6(11) . . . . ?
C16 C17 C18 N5 0.0(11) . . . . ?
C16 C17 C18 C19 -177.1(7) . . . . ?
C17 C18 C19 N6 161.4(7) . . . . ?
C17 C18 C19 C20 -17.3(11) . . . . ?
C18 N5 C14 C3 -175.9(6) . . . . ?
C18 N5 C14 C15 0.9(10) . . . . ?
C18 C19 C20 C21 176.1(7) . . . . ?
C19 N6 C23 C22 -0.6(12) . . . . ?
C19 C20 C21 C22 -0.2(11) . . . . ?
C20 C21 C22 C23 2.4(11) . . . . ?
C21 C22 C23 N6 -2.0(12) . . . . ?
C23 N6 C19 C18 -175.8(7) . . . . ?
C23 N6 C19 C20 3.0(10) . . . . ?
C31 C32 C34 N13 -150.1(7) . . . . ?
C31 C32 C34 C35 28.4(12) . . . . ?
C31 C33 C44 N15 -176.0(8) . . . . ?
C31 C33 C44 C45 2.2(14) . . . . ?
C32 N11 N12 Fe2 -170.1(5) . . . . ?
C32 N11 N12 C33 0.7(7) . . . . ?
C32 C31 C33 N12 1.1(8) . . . . ?
C32 C31 C33 C44 178.9(8) . . . . ?
C32 C34 C35 C36 179.9(7) . . . . ?
C33 C31 C32 N11 -0.6(8) . . . . ?
C33 C31 C32 C34 -177.8(7) . . . . ?
C33 C44 C45 C46 -178.2(7) . . . . ?
C34 N13 C38 C37 -3.1(10) . . . . ?
C34 N13 C38 C39 175.8(6) . . . . ?
C34 C35 C36 C37 0.1(11) . . . . ?
C35 C36 C37 C38 -0.2(11) . . . . ?
C36 C37 C38 N13 1.7(11) . . . . ?
C36 C37 C38 C39 -177.1(7) . . . . ?
C37 C38 C39 N14 176.2(7) . . . . ?
C37 C38 C39 C40 -1.1(12) . . . . ?
C38 N13 C34 C32 -178.4(6) . . . . ?
C38 N13 C34 C35 3.0(10) . . . . ?
C38 C39 C40 C41 176.9(7) . . . . ?
C39 N14 C43 C42 1.6(13) . . . . ?
C39 C40 C41 C42 1.4(12) . . . . ?
C40 C41 C42 C43 -1.0(13) . . . . ?
C41 C42 C43 N14 -0.5(14) . . . . ?
C43 N14 C39 C38 -178.5(7) . . . . ?
C43 N14 C39 C40 -1.1(12) . . . . ?
C44 N15 C48 C47 3.6(11) . . . . ?
C44 N15 C48 C49 -176.2(6) . . . . ?
C44 C45 C46 C47 1.0(11) . . . . ?
C45 C46 C47 C48 0.3(11) . . . . ?
C46 C47 C48 N15 -2.7(11) . . . . ?
C46 C47 C48 C49 177.1(8) . . . . ?
C47 C48 C49 N16 -173.9(7) . . . . ?
C47 C48 C49 C50 2.6(13) . . . . ?
C48 N15 C44 C33 176.3(6) . . . . ?
C48 N15 C44 C45 -2.1(10) . . . . ?
C48 C49 C50 C51 -178.0(8) . . . . ?
C49 N16 C53 C52 -0.6(12) . . . . ?
C49 C50 C51 C52 1.4(14) . . . . ?
C50 C51 C52 C53 -0.7(14) . . . . ?
C51 C52 C53 N16 0.3(14) . . . . ?
C53 N16 C49 C48 178.0(7) . . . . ?
C53 N16 C49 C50 1.3(11) . . . . ?
C61 C62 C64 N23 -178.4(8) . . . . ?
C61 C62 C64 C65 2.6(15) . . . . ?
C61 C63 C74 N25 -142.7(8) . . . . ?
C61 C63 C74 C75 36.3(12) . . . . ?
C61 C63 C74 Fe3 -164.9(9) . . . . ?
C62 N21 N22 C63 2.1(8) . . . . ?
C62 N21 N22 Fe3 -146.2(12) . . . . ?
C62 C61 C63 N22 0.8(8) . . . . ?
C62 C61 C63 C74 178.3(8) . . . . ?
C62 C61 C63 Fe3 37(2) . . . . ?
C62 C64 C65 C66 -179.1(7) . . . . ?
C63 C61 C62 N21 0.6(8) . . . . ?
C63 C61 C62 C64 -177.8(9) . . . . ?
C63 C74 C75 C76 176.9(7) . . . . ?
C64 N23 C68 C67 2.4(10) . . . . ?
C64 N23 C68 C69 -176.2(6) . . . . ?
C64 C65 C66 C67 -1.8(11) . . . . ?
C65 C66 C67 C68 1.9(10) . . . . ?
C66 C67 C68 N23 -2.2(11) . . . . ?
C66 C67 C68 C69 176.1(7) . . . . ?
C67 C68 C69 N24 -178.0(7) . . . . ?
C67 C68 C69 C70 4.2(12) . . . . ?
C68 N23 C64 C62 178.7(6) . . . . ?
C68 N23 C64 C65 -2.3(10) . . . . ?
C68 C69 C70 C71 177.3(7) . . . . ?
C69 N24 C73 C72 1.0(10) . . . . ?
C69 C70 C71 C72 0.9(12) . . . . ?
C70 C71 C72 C73 -0.5(12) . . . . ?
C71 C72 C73 N24 -0.4(12) . . . . ?
C73 N24 C69 C68 -178.5(6) . . . . ?
C73 N24 C69 C70 -0.5(10) . . . . ?
C74 N25 C78 C77 -1.2(11) . . . . ?
C74 N25 C78 C79 180.0(7) . . . . ?
C74 N25 Fe3 N22 18.2(7) . . . . ?
C74 N25 Fe3 N31 123.4(7) . . . . ?
C74 N25 Fe3 N33 -105.5(15) . . . . ?
C74 C75 C76 C77 2.8(12) . . . . ?
C75 C76 C77 C78 -0.7(13) . . . . ?
C76 C77 C78 N25 0.0(12) . . . . ?
C76 C77 C78 C79 178.7(8) . . . . ?
C77 C78 C79 N26 -179.1(8) . . . . ?
C77 C78 C79 C80 2.1(13) . . . . ?
C78 N25 C74 C63 -177.6(7) . . . . ?
C78 N25 C74 C75 3.4(11) . . . . ?
C78 N25 C74 Fe3 -147.6(9) . . . . ?
C78 N25 Fe3 N22 161.3(8) . . . . ?
C78 N25 Fe3 N31 -93.5(10) . . . . ?
C78 N25 Fe3 N33 38(2) . . . . ?
C78 C79 C80 C81 179.8(8) . . . . ?
C79 N26 C83 C82 -1.8(16) . . . . ?
C79 C80 C81 C82 -0.3(13) . . . . ?
C80 C81 C82 C83 -1.3(14) . . . . ?
C81 C82 C83 N26 2.4(16) . . . . ?
C83 N26 C79 C78 -178.9(8) . . . . ?
C83 N26 C79 C80 0.0(14) . . . . ?
C91 C92 C94 N33 -150.4(8) . . . . ?
C91 C92 C94 C95 32.8(12) . . . . ?
C91 C92 C94 Fe3 -175.0(9) . . . . ?
C91 C93 C104 N35 -176.1(7) . . . . ?
C91 C93 C104 C105 2.2(14) . . . . ?
C92 N31 N32 Fe1 -168.9(5) . . . . ?
C92 N31 N32 C93 1.7(7) . . . . ?
C92 C91 C93 N32 2.3(8) . . . . ?
C92 C91 C93 C104 -179.3(8) . . . . ?
C92 C94 C95 C96 -179.3(8) . . . . ?
C93 C91 C92 N31 -1.2(8) . . . . ?
C93 C91 C92 C94 -175.9(7) . . . . ?
C93 C91 C92 Fe3 17(2) . . . . ?
C93 C104 C105 C106 -178.5(7) . . . . ?
C94 N33 C98 C97 -1.1(11) . . . . ?
C94 N33 C98 C99A 178.7(7) . . . . ?
C94 N33 Fe3 N22 127.7(6) . . . . ?
C94 N33 Fe3 N25 -109.4(15) . . . . ?
C94 N33 Fe3 N31 21.9(8) . . . . ?
C94 C95 C96 C97 -4.9(13) . . . . ?
C95 C96 C97 C98 2.9(14) . . . . ?
C96 C97 C98 N33 0.1(13) . . . . ?
C96 C97 C98 C99A -179.6(8) . . . . ?
C97 C98 C99A N34A 158.1(8) . . . . ?
C97 C98 C99A C10B -16.9(13) . . . . ?
C98 N33 C94 C92 -177.8(7) . . . . ?
C98 N33 C94 C95 -1.2(12) . . . . ?
C98 N33 C94 Fe3 -145.5(9) . . . . ?
C98 N33 Fe3 N22 -94.9(10) . . . . ?
C98 N33 Fe3 N25 28(2) . . . . ?
C98 N33 Fe3 N31 159.3(7) . . . . ?
C98 C99A N34A C0AA -179.9(9) . . . . ?
C98 C99A C10B C11A 178.6(9) . . . . ?
C99A N34A C0AA C12A 3.3(18) . . . . ?
C11A C12A C0AA N34A -0.6(18) . . . . ?
C12A C11A C10B C99A -1.0(18) . . . . ?
N34A C99A C10B C11A 3.7(15) . . . . ?
C10B C99A N34A C0AA -4.7(14) . . . . ?
C10B C11A C12A C0AA -0.5(17) . . . . ?
C104 N35 C108 C107 2.3(10) . . . . ?
C104 N35 C108 C109 -176.9(6) . . . . ?
C104 C105 C106 C107 1.2(11) . . . . ?
C105 C106 C107 C108 -0.3(11) . . . . ?
C106 C107 C108 N35 -1.5(11) . . . . ?
C106 C107 C108 C109 177.6(7) . . . . ?
C107 C108 C109 N36 -173.3(7) . . . . ?
C107 C108 C109 C110 6.0(13) . . . . ?
C108 N35 C104 C93 177.1(6) . . . . ?
C108 N35 C104 C105 -1.4(10) . . . . ?
C108 C109 C110 C111 -179.2(7) . . . . ?
C109 N36 C113 C112 -1.3(12) . . . . ?
C109 C110 C111 C112 0.2(12) . . . . ?
C110 C111 C112 C113 -1.0(13) . . . . ?
C111 C112 C113 N36 1.6(13) . . . . ?
C113 N36 C109 C108 179.8(6) . . . . ?
C113 N36 C109 C110 0.4(11) . . . . ?
Fe3 N22 C63 C61 163.2(7) . . . . ?
Fe3 N22 C63 C74 -14.6(8) . . . . ?
Fe3 N25 C74 C63 -30.0(9) . . . . ?
Fe3 N25 C74 C75 151.0(8) . . . . ?
Fe3 N25 C78 C77 -137.7(9) . . . . ?
Fe3 N25 C78 C79 43.4(12) . . . . ?
Fe3 N31 N32 Fe1 29.9(18) . . . . ?
Fe3 N31 N32 C93 -159.5(14) . . . . ?
Fe3 N31 C92 C91 171.9(6) . . . . ?
Fe3 N31 C92 C94 -12.8(8) . . . . ?
Fe3 N33 C94 C92 -32.2(9) . . . . ?
Fe3 N33 C94 C95 144.4(9) . . . . ?
Fe3 N33 C98 C97 -131.8(10) . . . . ?
Fe3 N33 C98 C99A 47.9(12) . . . . ?
Fe3 C63 C74 N25 22.2(6) . . . . ?
Fe3 C63 C74 C75 -158.8(8) . . . . ?
Fe3 C74 C75 C76 51(2) . . . . ?
Fe3 C92 C94 N33 24.6(7) . . . . ?
Fe3 C92 C94 C95 -152.2(9) . . . . ?
Fe3 C94 C95 C96 69.3(18) . . . . ?

_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_tr_2013_fe3_100k_10ps
_database_code_depnum_ccdc_archive 'CCDC 1942217'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_100k_10ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_100k_10ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_100k_10ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.310 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_100k_10ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        276 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_100k_10ps 
;
PROBLEM: FCF-based   Twin Law ( 1 1 0)[ 3 5 1] Est.d BASF       0.96 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_100k_10ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.76 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_10ps 
;
PROBLEM: Hirshfeld Test Diff for    C63      --C74      .        8.2 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_100k_10ps_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.74 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_100k_10ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT068_tr_2013_fe3_100k_10ps 
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_10ps_2 
;
PROBLEM: Hirshfeld Test Diff for    N22      --C63      .        6.0 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT232_tr_2013_fe3_100k_10ps 
;
PROBLEM: Hirshfeld Test Diff (M-X)  Fe2      --N21      .        5.2 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_100k_10ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N25      .       0.16 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_100k_10ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_100k_10ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_100k_10ps 
;
PROBLEM: Large Average Ueq of Residue Including       F11      0.112 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_100k_10ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01339 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_100k_10ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    229.792 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 05:26 PM
# end Validation Reply Form

_audit_creation_date             2019-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1967.48
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4021
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3105
_diffrn_reflns_av_unetI/netI     0.2868
_diffrn_reflns_Laue_measured_fraction_full 0.687
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143465
_diffrn_reflns_point_group_measured_fraction_full 0.687
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        22.982
_diffrn_reflns_theta_max         22.982
_diffrn_reflns_theta_min         1.733
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.687
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ondulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5395
_reflns_number_total             8482
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.067
_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)+(0.1372P)²+1.0981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N11(H11), N13(H13), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13A), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
  C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51),
 C52(H52), C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
  C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81),
 C82(H82), C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B),
 C12A(H12A), C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110),
 C111(H111), C112(H112), C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50141(5) 0.17473(7) 0.26896(4) 0.0586(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48518(5) 0.59246(7) 0.23132(4) 0.0554(4) Uani 1 1 d . . . . .
N1 N 0.4947(3) 0.2473(4) 0.2066(2) 0.0569(16) Uani 1 1 d . . . . .
N2 N 0.4505(3) 0.2879(4) 0.1671(3) 0.0541(16) Uani 1 1 d . . . . .
N3 N 0.5808(3) 0.1722(4) 0.2722(3) 0.0617(17) Uani 1 1 d . . . . .
N4 N 0.5367(3) 0.1009(4) 0.3329(3) 0.0640(17) Uani 1 1 d . . . . .
N5 N 0.3894(3) 0.4159(4) 0.0885(2) 0.0529(16) Uani 1 1 d . . . . .
N6 N 0.2952(3) 0.4982(4) 0.1035(2) 0.0625(17) Uani 1 1 d . . . . .
N11 N 0.3919(3) 0.4423(4) 0.1982(2) 0.0517(15) Uani 1 1 d . . . . .
H11 H 0.394752 0.426991 0.166912 0.062 Uiso 1 1 calc R . . . .
N12 N 0.4265(3) 0.5031(4) 0.2319(2) 0.0500(15) Uani 1 1 d . . . . .
N13 N 0.3243(3) 0.2869(5) 0.1573(3) 0.0604(17) Uani 1 1 d . . . . .
H13 H 0.360920 0.289907 0.155672 0.072 Uiso 1 1 calc R . . . .
N14 N 0.3578(4) 0.1888(4) 0.0884(3) 0.079(2) Uani 1 1 d . . . . .
N15 N 0.4800(3) 0.6125(4) 0.3000(2) 0.0541(16) Uani 1 1 d . . . . .
N16 N 0.5407(3) 0.6913(4) 0.2547(3) 0.0593(17) Uani 1 1 d . . . . .
N21 N 0.5534(3) 0.5131(4) 0.2479(3) 0.0573(16) Uani 1 1 d . . . . .
N22 N 0.5916(3) 0.4726(4) 0.2920(3) 0.0583(17) Uani 1 1 d . . . . .
N23 N 0.4897(3) 0.5776(4) 0.1621(2) 0.0538(16) Uani 1 1 d . . . . .
N24 N 0.4182(3) 0.6659(4) 0.1896(3) 0.0588(17) Uani 1 1 d . . . . .
N25 N 0.6670(3) 0.3403(4) 0.3585(3) 0.0684(18) Uani 1 1 d . . . . .
N26 N 0.6305(4) 0.2585(6) 0.4306(3) 0.098(2) Uani 1 1 d . . . . .
N31 N 0.5399(3) 0.3328(4) 0.3445(3) 0.0587(17) Uani 1 1 d . . . . .
N32 N 0.5004(3) 0.2728(4) 0.3157(2) 0.0567(16) Uani 1 1 d . . . . .
N33 N 0.5903(3) 0.4892(5) 0.4013(3) 0.0640(17) Uani 1 1 d . . . . .
N35 N 0.4214(3) 0.1678(4) 0.2673(3) 0.0551(16) Uani 1 1 d . . . . .
N36 N 0.4731(3) 0.0765(4) 0.2197(3) 0.0614(17) Uani 1 1 d . . . . .
C1 C 0.5313(4) 0.2987(5) 0.1444(3) 0.062(2) Uani 1 1 d . . . . .
H1 H 0.558297 0.312053 0.125853 0.074 Uiso 1 1 calc R . . . .
C2 C 0.5445(4) 0.2553(5) 0.1933(3) 0.058(2) Uani 1 1 d . . . . .
C3 C 0.4710(4) 0.3182(5) 0.1287(3) 0.060(2) Uani 1 1 d . . . . .
C4 C 0.5968(4) 0.2127(5) 0.2330(4) 0.061(2) Uani 1 1 d . . . . .
C5 C 0.6550(5) 0.2091(5) 0.2324(3) 0.071(2) Uani 1 1 d . . . . .
H5 H 0.665729 0.238864 0.205434 0.085 Uiso 1 1 calc R . . . .
C6 C 0.6970(4) 0.1609(6) 0.2722(4) 0.082(3) Uani 1 1 d . . . . .
H6 H 0.737511 0.157342 0.272882 0.098 Uiso 1 1 calc R . . . .
C7 C 0.6811(4) 0.1173(5) 0.3114(4) 0.072(2) Uani 1 1 d . . . . .
H7 H 0.710343 0.083282 0.338384 0.086 Uiso 1 1 calc R . . . .
C8 C 0.6241(4) 0.1236(5) 0.3111(3) 0.063(2) Uani 1 1 d . . . . .
C9 C 0.5963(4) 0.0824(5) 0.3470(3) 0.064(2) Uani 1 1 d . . . . .
C10 C 0.6272(4) 0.0288(5) 0.3899(3) 0.071(2) Uani 1 1 d . . . . .
H10 H 0.668914 0.015485 0.397997 0.085 Uiso 1 1 calc R . . . .
C11 C 0.5958(5) -0.0048(6) 0.4206(4) 0.085(3) Uani 1 1 d . . . . .
H11A H 0.616306 -0.041033 0.450878 0.101 Uiso 1 1 calc R . . . .
C12 C 0.5356(5) 0.0129(6) 0.4083(4) 0.083(3) Uani 1 1 d . . . . .
H12 H 0.513671 -0.010862 0.429254 0.099 Uiso 1 1 calc R . . . .
C13 C 0.5073(4) 0.0672(5) 0.3637(3) 0.069(2) Uani 1 1 d . . . . .
H13A H 0.465569 0.080908 0.354953 0.082 Uiso 1 1 calc R . . . .
C14 C 0.4302(4) 0.3634(5) 0.0812(3) 0.057(2) Uani 1 1 d . . . . .
C15 C 0.4326(4) 0.3473(5) 0.0291(4) 0.062(2) Uani 1 1 d . . . . .
H15 H 0.462962 0.310226 0.024894 0.074 Uiso 1 1 calc R . . . .
C16 C 0.3910(4) 0.3856(5) -0.0146(4) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.391553 0.375318 -0.050140 0.078 Uiso 1 1 calc R . . . .
C17 C 0.3479(4) 0.4393(5) -0.0074(3) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.318330 0.466349 -0.037804 0.073 Uiso 1 1 calc R . . . .
C18 C 0.3479(4) 0.4539(5) 0.0452(3) 0.057(2) Uani 1 1 d . . . . .
C19 C 0.3019(4) 0.5088(5) 0.0553(3) 0.062(2) Uani 1 1 d . . . . .
C20 C 0.2656(4) 0.5658(5) 0.0167(3) 0.067(2) Uani 1 1 d . . . . .
H20 H 0.271809 0.574089 -0.016807 0.080 Uiso 1 1 calc R . . . .
C21 C 0.2207(4) 0.6101(5) 0.0275(4) 0.071(2) Uani 1 1 d . . . . .
H21 H 0.195385 0.649317 0.001245 0.086 Uiso 1 1 calc R . . . .
C22 C 0.2121(4) 0.5979(5) 0.0762(4) 0.068(2) Uani 1 1 d . . . . .
H22 H 0.180517 0.626872 0.084005 0.082 Uiso 1 1 calc R . . . .
C23 C 0.2510(4) 0.5422(6) 0.1129(4) 0.069(2) Uani 1 1 d . . . . .
H23 H 0.246331 0.534396 0.147116 0.083 Uiso 1 1 calc R . . . .
C31 C 0.3610(4) 0.4478(5) 0.2674(3) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.339165 0.438183 0.291182 0.070 Uiso 1 1 calc R . . . .
C32 C 0.3523(4) 0.4080(5) 0.2192(3) 0.058(2) Uani 1 1 d . . . . .
C33 C 0.4080(4) 0.5050(5) 0.2746(3) 0.0525(19) Uani 1 1 d . . . . .
C34 C 0.3079(4) 0.3431(5) 0.1894(3) 0.062(2) Uani 1 1 d . . . . .
C35 C 0.2523(4) 0.3375(5) 0.1942(3) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.241699 0.376214 0.217616 0.075 Uiso 1 1 calc R . . . .
C36 C 0.2119(4) 0.2758(6) 0.1653(3) 0.067(2) Uani 1 1 d . . . . .
H36 H 0.173063 0.271845 0.168471 0.081 Uiso 1 1 calc R . . . .
C37 C 0.2271(4) 0.2201(5) 0.1318(3) 0.066(2) Uani 1 1 d . . . . .
H37 H 0.199066 0.177451 0.111378 0.079 Uiso 1 1 calc R . . . .
C38 C 0.2850(4) 0.2266(5) 0.1278(3) 0.057(2) Uani 1 1 d . . . . .
C39 C 0.3038(5) 0.1718(6) 0.0907(3) 0.069(2) Uani 1 1 d . . . . .
C40 C 0.2665(4) 0.1076(6) 0.0584(4) 0.074(2) Uani 1 1 d . . . . .
H40 H 0.227891 0.095636 0.060639 0.089 Uiso 1 1 calc R . . . .
C41 C 0.2871(5) 0.0616(6) 0.0229(4) 0.081(3) Uani 1 1 d . . . . .
H41 H 0.262036 0.018032 0.000114 0.098 Uiso 1 1 calc R . . . .
C42 C 0.3429(5) 0.0782(6) 0.0204(4) 0.076(2) Uani 1 1 d . . . . .
H42 H 0.357830 0.047532 -0.003689 0.091 Uiso 1 1 calc R . . . .
C43 C 0.3765(5) 0.1422(6) 0.0549(4) 0.087(3) Uani 1 1 d . . . . .
H43 H 0.416036 0.153672 0.054623 0.104 Uiso 1 1 calc R . . . .
C44 C 0.4390(3) 0.5681(5) 0.3153(3) 0.053(2) Uani 1 1 d . . . . .
C45 C 0.4319(3) 0.5869(5) 0.3634(3) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.403380 0.554917 0.373974 0.073 Uiso 1 1 calc R . . . .
C46 C 0.4657(4) 0.6517(5) 0.3968(3) 0.067(2) Uani 1 1 d . . . . .
H46 H 0.460843 0.664353 0.430488 0.081 Uiso 1 1 calc R . . . .
C47 C 0.5068(4) 0.6980(5) 0.3805(3) 0.069(2) Uani 1 1 d . . . . .
H47 H 0.530907 0.742799 0.402783 0.083 Uiso 1 1 calc R . . . .
C48 C 0.5118(4) 0.6776(5) 0.3319(4) 0.062(2) Uani 1 1 d . . . . .
C49 C 0.5502(4) 0.7212(6) 0.3062(3) 0.067(2) Uani 1 1 d . . . . .
C50 C 0.5910(4) 0.7892(6) 0.3284(4) 0.081(3) Uani 1 1 d . . . . .
H50 H 0.596886 0.809568 0.364090 0.097 Uiso 1 1 calc R . . . .
C51 C 0.6222(5) 0.8261(6) 0.2995(4) 0.090(3) Uani 1 1 d . . . . .
H51 H 0.649874 0.872382 0.314292 0.107 Uiso 1 1 calc R . . . .
C52 C 0.6125(5) 0.7942(6) 0.2471(4) 0.089(3) Uani 1 1 d . . . . .
H52 H 0.633984 0.818404 0.225939 0.107 Uiso 1 1 calc R . . . .
C53 C 0.5722(4) 0.7285(6) 0.2269(4) 0.074(2) Uani 1 1 d . . . . .
H53 H 0.566104 0.707943 0.191198 0.089 Uiso 1 1 calc R . . . .
C61 C 0.6249(4) 0.4449(5) 0.2251(3) 0.063(2) Uani 1 1 d . . . . .
H61 H 0.648675 0.423785 0.205091 0.076 Uiso 1 1 calc R . . . .
C62 C 0.5733(4) 0.4942(5) 0.2065(3) 0.055(2) Uani 1 1 d . . . . .
C63 C 0.6345(4) 0.4328(5) 0.2793(4) 0.066(2) Uani 1 1 d . . . . .
C64 C 0.5350(4) 0.5307(5) 0.1558(3) 0.055(2) Uani 1 1 d . . . . .
C65 C 0.5389(4) 0.5209(5) 0.1041(3) 0.061(2) Uani 1 1 d . . . . .
H65 H 0.569855 0.486210 0.099013 0.073 Uiso 1 1 calc R . . . .
C66 C 0.4967(4) 0.5628(5) 0.0609(3) 0.063(2) Uani 1 1 d . . . . .
H66 H 0.499551 0.558035 0.025849 0.076 Uiso 1 1 calc R . . . .
C67 C 0.4511(4) 0.6110(5) 0.0670(3) 0.063(2) Uani 1 1 d . . . . .
H67 H 0.421681 0.638708 0.036785 0.075 Uiso 1 1 calc R . . . .
C68 C 0.4492(4) 0.6181(5) 0.1189(4) 0.060(2) Uani 1 1 d . . . . .
C69 C 0.4076(4) 0.6695(5) 0.1360(4) 0.063(2) Uani 1 1 d . . . . .
C70 C 0.3596(5) 0.7160(5) 0.1017(4) 0.072(2) Uani 1 1 d . . . . .
H70 H 0.353545 0.717583 0.063974 0.087 Uiso 1 1 calc R . . . .
C71 C 0.3196(4) 0.7606(5) 0.1202(4) 0.074(2) Uani 1 1 d . . . . .
H71 H 0.286073 0.792265 0.096293 0.088 Uiso 1 1 calc R . . . .
C72 C 0.3317(4) 0.7563(5) 0.1754(4) 0.071(2) Uani 1 1 d . . . . .
H72 H 0.305882 0.785905 0.190408 0.085 Uiso 1 1 calc R . . . .
C73 C 0.3797(4) 0.7106(5) 0.2087(3) 0.061(2) Uani 1 1 d . . . . .
H73 H 0.386910 0.709661 0.246683 0.073 Uiso 1 1 calc R . . . .
C74 C 0.6824(4) 0.3842(5) 0.3203(4) 0.070(2) Uani 1 1 d . . . . .
C75 C 0.7406(5) 0.3803(6) 0.3201(4) 0.079(2) Uani 1 1 d . . . . .
H75 H 0.750978 0.407383 0.292030 0.094 Uiso 1 1 calc R . . . .
C76 C 0.7846(4) 0.3349(6) 0.3628(5) 0.089(3) Uani 1 1 d . . . . .
H76 H 0.825541 0.333851 0.364635 0.106 Uiso 1 1 calc R . . . .
C77 C 0.7690(5) 0.2933(6) 0.4010(4) 0.083(3) Uani 1 1 d . . . . .
H77 H 0.798960 0.262755 0.429540 0.100 Uiso 1 1 calc R . . . .
C78 C 0.7093(4) 0.2948(6) 0.3988(4) 0.073(2) Uani 1 1 d . . . . .
C79 C 0.6900(5) 0.2506(6) 0.4385(4) 0.072(2) Uani 1 1 d . . . . .
C80 C 0.7277(4) 0.2041(6) 0.4814(4) 0.081(3) Uani 1 1 d . . . . .
H80 H 0.769665 0.199533 0.486878 0.098 Uiso 1 1 calc R . . . .
C81 C 0.7044(5) 0.1639(6) 0.5166(4) 0.083(3) Uani 1 1 d . . . . .
H81 H 0.730311 0.131159 0.546525 0.099 Uiso 1 1 calc R . . . .
C82 C 0.6455(6) 0.1711(6) 0.5087(4) 0.091(3) Uani 1 1 d . . . . .
H82 H 0.628669 0.143247 0.532414 0.109 Uiso 1 1 calc R . . . .
C83 C 0.6103(5) 0.2195(8) 0.4659(4) 0.106(3) Uani 1 1 d . . . . .
H83 H 0.568543 0.225684 0.460849 0.127 Uiso 1 1 calc R . . . .
C91 C 0.4606(4) 0.3435(5) 0.3695(3) 0.064(2) Uani 1 1 d . . . . .
H91 H 0.433635 0.360159 0.387449 0.076 Uiso 1 1 calc R . . . .
C92 C 0.5178(4) 0.3768(5) 0.3776(3) 0.064(2) Uani 1 1 d . . . . .
C93 C 0.4513(4) 0.2805(5) 0.3296(3) 0.052(2) Uani 1 1 d . . . . .
C94 C 0.5527(4) 0.4417(5) 0.4177(3) 0.062(2) Uani 1 1 d . . . . .
C95 C 0.5472(4) 0.4458(6) 0.4670(4) 0.081(3) Uani 1 1 d . . . . .
H95 H 0.521273 0.407249 0.476835 0.097 Uiso 1 1 calc R . . . .
C96 C 0.5811(5) 0.5084(7) 0.5026(4) 0.090(3) Uani 1 1 d . . . . .
H96 H 0.576941 0.517050 0.536901 0.108 Uiso 1 1 calc R . . . .
C97 C 0.6207(4) 0.5578(6) 0.4875(4) 0.082(3) Uani 1 1 d . . . . .
H97 H 0.645666 0.599498 0.512039 0.099 Uiso 1 1 calc R . . . .
C98 C 0.6245(4) 0.5472(5) 0.4373(4) 0.066(2) Uani 1 1 d . . . . .
C99A C 0.6676(4) 0.5988(6) 0.4198(4) 0.075(2) Uani 1 1 d . . . . .
C11A C 0.7348(5) 0.7175(7) 0.4302(5) 0.115(4) Uani 1 1 d . . . . .
H11B H 0.753593 0.768726 0.448926 0.138 Uiso 1 1 calc R . . . .
C12A C 0.7490(5) 0.6877(7) 0.3876(4) 0.095(3) Uani 1 1 d . . . . .
H12A H 0.776437 0.718367 0.374906 0.114 Uiso 1 1 calc R . . . .
N34A N 0.6842(4) 0.5671(5) 0.3797(3) 0.099(3) Uani 1 1 d . . . . .
C10B C 0.6935(5) 0.6736(7) 0.4461(4) 0.098(3) Uani 1 1 d . . . . .
H10B H 0.682797 0.694972 0.475453 0.118 Uiso 1 1 calc R . . . .
C104 C 0.4035(4) 0.2200(5) 0.3010(3) 0.059(2) Uani 1 1 d . . . . .
C105 C 0.3471(4) 0.2109(5) 0.3049(3) 0.064(2) Uani 1 1 d . . . . .
H105 H 0.334832 0.247971 0.328064 0.076 Uiso 1 1 calc R . . . .
C106 C 0.3089(4) 0.1477(6) 0.2748(3) 0.068(2) Uani 1 1 d . . . . .
H106 H 0.269679 0.141047 0.276839 0.082 Uiso 1 1 calc R . . . .
C107 C 0.3275(4) 0.0922(5) 0.2407(3) 0.067(2) Uani 1 1 d . . . . .
H107 H 0.301424 0.047874 0.219904 0.081 Uiso 1 1 calc R . . . .
C108 C 0.3839(4) 0.1043(5) 0.2386(3) 0.060(2) Uani 1 1 d . . . . .
C109 C 0.4148(5) 0.0534(5) 0.2082(3) 0.063(2) Uani 1 1 d . . . . .
C110 C 0.3866(4) -0.0106(5) 0.1718(3) 0.070(2) Uani 1 1 d . . . . .
H110 H 0.345059 -0.024504 0.163825 0.084 Uiso 1 1 calc R . . . .
C111 C 0.4211(5) -0.0539(5) 0.1471(4) 0.083(3) Uani 1 1 d . . . . .
H111 H 0.403307 -0.099447 0.122005 0.099 Uiso 1 1 calc R . . . .
C112 C 0.4805(5) -0.0325(6) 0.1581(4) 0.082(3) Uani 1 1 d . . . . .
H112 H 0.504623 -0.062464 0.141371 0.099 Uiso 1 1 calc R . . . .
C113 C 0.5042(4) 0.0347(5) 0.1945(4) 0.071(2) Uani 1 1 d . . . . .
H113 H 0.545068 0.051567 0.201713 0.086 Uiso 1 1 calc R . . . .
B1 B 0.5417(6) 0.8044(7) 0.0828(4) 0.074(3) Uani 1 1 d . . . . .
F11 F 0.4900(2) 0.7999(3) 0.0929(3) 0.1064(18) Uani 1 1 d . . . . .
F12 F 0.5322(4) 0.8074(5) 0.0297(3) 0.186(4) Uani 1 1 d . . . . .
F13 F 0.5789(2) 0.7320(3) 0.10600(18) 0.0791(13) Uani 1 1 d . . . . .
F14 F 0.5722(2) 0.8780(3) 0.1083(3) 0.113(2) Uani 1 1 d . . . . .
B2 B 0.7907(5) 0.9191(8) 0.3676(5) 0.078(3) Uani 1 1 d . . . . .
F21 F 0.7471(2) 0.9198(3) 0.38943(18) 0.0812(14) Uani 1 1 d . . . . .
F22 F 0.8396(3) 0.8743(4) 0.3985(4) 0.158(3) Uani 1 1 d . . . . .
F23 F 0.7691(3) 0.8762(5) 0.3181(3) 0.163(3) Uani 1 1 d . . . . .
F24 F 0.8084(2) 1.0012(3) 0.36119(19) 0.0867(14) Uani 1 1 d . . . . .
B3 B 0.2144(5) 0.9305(6) 0.1323(4) 0.066(3) Uani 1 1 d . . . . .
F31 F 0.1670(2) 0.8733(3) 0.11604(18) 0.0943(16) Uani 1 1 d . . . . .
F32 F 0.25048(19) 0.9138(3) 0.18495(18) 0.0706(12) Uani 1 1 d . . . . .
F33 F 0.2465(2) 0.9263(3) 0.09738(18) 0.0754(13) Uani 1 1 d . . . . .
F34 F 0.1909(2) 1.0147(3) 0.12985(18) 0.0824(14) Uani 1 1 d . . . . .
B0AA B 0.5506(5) 0.8062(7) 0.5135(4) 0.063(3) Uani 1 1 d . . . . .
F5 F 0.4994(3) 0.8532(4) 0.4822(3) 0.124(2) Uani 1 1 d . . . . .
F6 F 0.5307(3) 0.7247(3) 0.51460(19) 0.0964(16) Uani 1 1 d . . . . .
F1 F 0.5728(2) 0.8404(3) 0.56463(19) 0.0894(15) Uani 1 1 d . . . . .
F2 F 0.5906(2) 0.8102(3) 0.4874(2) 0.0967(16) Uani 1 1 d . . . . .
C0AA C 0.7226(6) 0.6126(8) 0.3638(5) 0.124(4) Uani 1 1 d . . . . .
H0AA H 0.732178 0.591350 0.333864 0.148 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6080(6) 0.4095(9) 0.3622(5) 0.074(7) Uani 0.089(4) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.940(6) . ?
Fe1 N3 1.842(6) . ?
Fe1 N4 1.951(7) . ?
Fe1 N32 1.947(6) . ?
Fe1 N35 1.874(6) . ?
Fe1 N36 1.944(7) . ?
Fe2 N12 1.951(6) . ?
Fe2 N15 1.876(5) . ?
Fe2 N16 1.954(6) . ?
Fe2 N21 1.940(6) . ?
Fe2 N23 1.872(6) . ?
Fe2 N24 1.933(6) . ?
N1 N2 1.335(8) . ?
N1 C2 1.342(9) . ?
N2 C3 1.345(9) . ?
N3 C4 1.366(10) . ?
N3 C8 1.379(10) . ?
N4 C9 1.351(10) . ?
N4 C13 1.341(9) . ?
N5 C14 1.319(9) . ?
N5 C18 1.343(9) . ?
N6 C19 1.340(9) . ?
N6 C23 1.333(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.344(7) . ?
N11 C32 1.348(9) . ?
N12 C33 1.339(8) . ?
N13 H13 0.8800 . ?
N13 C34 1.355(9) . ?
N13 C38 1.342(9) . ?
N14 C39 1.322(10) . ?
N14 C43 1.324(10) . ?
N15 C44 1.353(9) . ?
N15 C48 1.346(9) . ?
N16 C49 1.371(9) . ?
N16 C53 1.340(10) . ?
N21 N22 1.340(8) . ?
N21 C62 1.358(8) . ?
N22 C63 1.322(10) . ?
N22 Fe3 1.996(15) . ?
N23 C64 1.345(9) . ?
N23 C68 1.348(10) . ?
N24 C69 1.339(10) . ?
N24 C73 1.367(9) . ?
N25 C74 1.360(10) . ?
N25 C78 1.362(10) . ?
N25 Fe3 1.777(15) . ?
N26 C79 1.346(11) . ?
N26 C83 1.324(11) . ?
N31 N32 1.337(8) . ?
N31 C92 1.345(9) . ?
N31 Fe3 1.910(15) . ?
N32 C93 1.335(9) . ?
N33 C94 1.331(9) . ?
N33 C98 1.339(10) . ?
N33 Fe3 1.741(15) . ?
N35 C104 1.365(9) . ?
N35 C108 1.351(9) . ?
N36 C109 1.344(10) . ?
N36 C113 1.315(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(10) . ?
C1 C3 1.366(11) . ?
C2 C4 1.457(11) . ?
C3 C14 1.452(11) . ?
C4 C5 1.378(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.344(10) . ?
C8 C9 1.466(11) . ?
C9 C10 1.378(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(11) . ?
C11 H11A 0.9500 . ?
C11 C12 1.367(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.411(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.353(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(10) . ?
C18 C19 1.469(11) . ?
C19 C20 1.381(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.354(10) . ?
C31 C33 1.374(10) . ?
C32 C34 1.456(11) . ?
C33 C44 1.435(10) . ?
C34 C35 1.362(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.366(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.363(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.407(10) . ?
C38 C39 1.468(11) . ?
C39 C40 1.391(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.364(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.362(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.361(10) . ?
C48 C49 1.468(11) . ?
C49 C50 1.397(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.354(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.399(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.357(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.368(10) . ?
C61 C63 1.371(11) . ?
C62 C64 1.432(11) . ?
C63 C74 1.459(12) . ?
C63 Fe3 2.495(16) . ?
C64 C65 1.401(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.374(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.359(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.383(10) . ?
C68 C69 1.449(11) . ?
C69 C70 1.370(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.377(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.355(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.375(11) . ?
C74 Fe3 2.406(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.412(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.345(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.386(12) . ?
C78 C79 1.448(12) . ?
C79 C80 1.362(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.378(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.332(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.358(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.384(11) . ?
C91 C93 1.386(10) . ?
C92 C94 1.472(11) . ?
C92 Fe3 2.355(16) . ?
C93 C104 1.449(10) . ?
C94 C95 1.347(10) . ?
C94 Fe3 2.327(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.381(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.364(12) . ?
C97 H97 0.9500 . ?
C97 C98 1.363(11) . ?
C98 C99A 1.483(12) . ?
C99A N34A 1.337(10) . ?
C99A C10B 1.367(12) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.355(12) . ?
C11A C10B 1.365(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.353(12) . ?
N34A C0AA 1.322(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.375(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.368(11) . ?
C106 H106 0.9500 . ?
C106 C107 1.412(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.362(10) . ?
C108 C109 1.479(11) . ?
C109 C110 1.369(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.377(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.365(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.383(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.338(11) . ?
B1 F12 1.332(11) . ?
B1 F13 1.414(11) . ?
B1 F14 1.379(11) . ?
B2 F21 1.342(11) . ?
B2 F22 1.342(13) . ?
B2 F23 1.384(12) . ?
B2 F24 1.356(11) . ?
B3 F31 1.365(10) . ?
B3 F32 1.366(11) . ?
B3 F33 1.381(10) . ?
B3 F34 1.399(10) . ?
B0AA F5 1.396(11) . ?
B0AA F6 1.340(10) . ?
B0AA F1 1.363(10) . ?
B0AA F2 1.350(10) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 160.5(3) . . ?
N1 Fe1 N32 94.1(2) . . ?
N1 Fe1 N36 88.7(3) . . ?
N3 Fe1 N1 80.2(3) . . ?
N3 Fe1 N4 80.3(3) . . ?
N3 Fe1 N32 103.1(3) . . ?
N3 Fe1 N35 175.4(3) . . ?
N3 Fe1 N36 96.8(3) . . ?
N32 Fe1 N4 90.2(3) . . ?
N35 Fe1 N1 103.4(3) . . ?
N35 Fe1 N4 96.0(3) . . ?
N35 Fe1 N32 79.7(3) . . ?
N35 Fe1 N36 80.5(3) . . ?
N36 Fe1 N4 93.6(3) . . ?
N36 Fe1 N32 160.2(3) . . ?
N12 Fe2 N16 160.1(3) . . ?
N15 Fe2 N12 79.7(3) . . ?
N15 Fe2 N16 80.5(3) . . ?
N15 Fe2 N21 102.6(3) . . ?
N15 Fe2 N24 97.6(3) . . ?
N21 Fe2 N12 95.1(2) . . ?
N21 Fe2 N16 90.4(3) . . ?
N23 Fe2 N12 101.9(2) . . ?
N23 Fe2 N15 177.5(3) . . ?
N23 Fe2 N16 97.9(3) . . ?
N23 Fe2 N21 79.3(3) . . ?
N23 Fe2 N24 80.5(3) . . ?
N24 Fe2 N12 88.6(2) . . ?
N24 Fe2 N16 92.7(2) . . ?
N24 Fe2 N21 159.8(3) . . ?
N2 N1 Fe1 137.1(5) . . ?
N2 N1 C2 105.5(6) . . ?
C2 N1 Fe1 117.0(6) . . ?
N1 N2 C3 111.0(6) . . ?
C4 N3 Fe1 120.2(6) . . ?
C4 N3 C8 118.4(7) . . ?
C8 N3 Fe1 121.2(6) . . ?
C9 N4 Fe1 116.2(5) . . ?
C13 N4 Fe1 126.1(6) . . ?
C13 N4 C9 117.6(7) . . ?
C14 N5 C18 119.5(6) . . ?
C23 N6 C19 118.3(7) . . ?
N12 N11 H11 124.8 . . ?
N12 N11 C32 110.3(6) . . ?
C32 N11 H11 124.8 . . ?
N11 N12 Fe2 138.5(5) . . ?
C33 N12 Fe2 115.6(5) . . ?
C33 N12 N11 105.4(5) . . ?
C34 N13 H13 119.7 . . ?
C38 N13 H13 119.7 . . ?
C38 N13 C34 120.5(7) . . ?
C39 N14 C43 118.5(8) . . ?
C44 N15 Fe2 119.9(5) . . ?
C48 N15 Fe2 120.5(5) . . ?
C48 N15 C44 119.2(6) . . ?
C49 N16 Fe2 115.3(5) . . ?
C53 N16 Fe2 126.8(6) . . ?
C53 N16 C49 117.8(7) . . ?
N22 N21 Fe2 137.2(5) . . ?
N22 N21 C62 106.1(6) . . ?
C62 N21 Fe2 116.6(6) . . ?
N21 N22 Fe3 151.0(6) . . ?
C63 N22 N21 109.6(6) . . ?
C63 N22 Fe3 95.3(7) . . ?
C64 N23 Fe2 120.3(5) . . ?
C64 N23 C68 119.9(6) . . ?
C68 N23 Fe2 119.7(5) . . ?
C69 N24 Fe2 115.6(6) . . ?
C69 N24 C73 117.6(7) . . ?
C73 N24 Fe2 126.8(6) . . ?
C74 N25 C78 120.9(7) . . ?
C74 N25 Fe3 99.3(7) . . ?
C78 N25 Fe3 129.5(7) . . ?
C83 N26 C79 117.6(8) . . ?
N32 N31 C92 111.1(6) . . ?
N32 N31 Fe3 156.7(7) . . ?
C92 N31 Fe3 91.0(7) . . ?
N31 N32 Fe1 136.7(6) . . ?
C93 N32 Fe1 116.5(6) . . ?
C93 N32 N31 106.3(6) . . ?
C94 N33 C98 115.9(7) . . ?
C94 N33 Fe3 97.6(7) . . ?
C98 N33 Fe3 132.3(7) . . ?
C104 N35 Fe1 119.3(6) . . ?
C108 N35 Fe1 120.4(5) . . ?
C108 N35 C104 119.7(6) . . ?
C109 N36 Fe1 115.9(5) . . ?
C113 N36 Fe1 126.3(6) . . ?
C113 N36 C109 117.7(7) . . ?
C2 C1 H1 127.7 . . ?
C3 C1 H1 127.7 . . ?
C3 C1 C2 104.7(7) . . ?
N1 C2 C1 110.9(7) . . ?
N1 C2 C4 111.6(7) . . ?
C1 C2 C4 137.3(8) . . ?
N2 C3 C1 107.9(7) . . ?
N2 C3 C14 120.4(8) . . ?
C1 C3 C14 131.7(8) . . ?
N3 C4 C2 110.7(7) . . ?
N3 C4 C5 122.1(8) . . ?
C5 C4 C2 127.2(8) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.7(8) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(8) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.5(8) . . ?
C8 C7 H7 120.3 . . ?
N3 C8 C9 109.1(7) . . ?
C7 C8 N3 121.3(8) . . ?
C7 C8 C9 129.5(9) . . ?
N4 C9 C8 113.0(8) . . ?
N4 C9 C10 123.1(8) . . ?
C10 C9 C8 123.8(9) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.8(8) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 C10 121.1(8) . . ?
C12 C11 H11A 119.4 . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.6(8) . . ?
C13 C12 H12 121.2 . . ?
N4 C13 C12 122.7(8) . . ?
N4 C13 H13A 118.7 . . ?
C12 C13 H13A 118.7 . . ?
N5 C14 C3 117.5(7) . . ?
N5 C14 C15 122.0(7) . . ?
C15 C14 C3 120.4(8) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(7) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(7) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(8) . . ?
C18 C17 H17 120.2 . . ?
N5 C18 C17 120.7(7) . . ?
N5 C18 C19 117.4(7) . . ?
C17 C18 C19 121.9(8) . . ?
N6 C19 C18 116.3(7) . . ?
N6 C19 C20 121.4(7) . . ?
C20 C19 C18 122.3(8) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(8) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(8) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 121.4 . . ?
C23 C22 C21 117.2(8) . . ?
C23 C22 H22 121.4 . . ?
N6 C23 C22 123.8(7) . . ?
N6 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C32 C31 H31 127.3 . . ?
C32 C31 C33 105.4(7) . . ?
C33 C31 H31 127.3 . . ?
N11 C32 C31 108.0(7) . . ?
N11 C32 C34 121.1(7) . . ?
C31 C32 C34 130.8(8) . . ?
N12 C33 C31 110.9(6) . . ?
N12 C33 C44 114.0(7) . . ?
C31 C33 C44 135.0(7) . . ?
N13 C34 C32 117.5(7) . . ?
N13 C34 C35 120.8(8) . . ?
C35 C34 C32 121.6(8) . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(8) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(8) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.1(7) . . ?
C38 C37 H37 120.4 . . ?
N13 C38 C37 119.6(7) . . ?
N13 C38 C39 118.0(7) . . ?
C37 C38 C39 122.4(8) . . ?
N14 C39 C38 116.1(8) . . ?
N14 C39 C40 121.4(8) . . ?
C40 C39 C38 122.5(9) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.4(8) . . ?
C41 C40 H40 120.8 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(8) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 121.9 . . ?
C41 C42 C43 116.1(8) . . ?
C43 C42 H42 121.9 . . ?
N14 C43 C42 124.9(9) . . ?
N14 C43 H43 117.5 . . ?
C42 C43 H43 117.5 . . ?
N15 C44 C33 110.4(6) . . ?
N15 C44 C45 120.2(7) . . ?
C45 C44 C33 129.4(7) . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(7) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.8(7) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 120.8 . . ?
C48 C47 C46 118.3(8) . . ?
C48 C47 H47 120.8 . . ?
N15 C48 C47 122.7(7) . . ?
N15 C48 C49 110.6(7) . . ?
C47 C48 C49 126.7(8) . . ?
N16 C49 C48 112.8(7) . . ?
N16 C49 C50 120.7(7) . . ?
C50 C49 C48 126.4(8) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(8) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.9 . . ?
C50 C51 C52 118.2(8) . . ?
C52 C51 H51 120.9 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.5(8) . . ?
C53 C52 H52 120.2 . . ?
N16 C53 C52 123.3(8) . . ?
N16 C53 H53 118.3 . . ?
C52 C53 H53 118.4 . . ?
C62 C61 H61 127.9 . . ?
C62 C61 C63 104.1(7) . . ?
C63 C61 H61 127.9 . . ?
N21 C62 C61 110.3(7) . . ?
N21 C62 C64 112.3(7) . . ?
C61 C62 C64 137.4(7) . . ?
N22 C63 C61 109.8(7) . . ?
N22 C63 C74 120.6(8) . . ?
N22 C63 Fe3 52.8(6) . . ?
C61 C63 C74 129.5(9) . . ?
C61 C63 Fe3 157.6(7) . . ?
C74 C63 Fe3 69.4(6) . . ?
N23 C64 C62 111.2(6) . . ?
N23 C64 C65 120.2(7) . . ?
C65 C64 C62 128.6(8) . . ?
C64 C65 H65 120.9 . . ?
C66 C65 C64 118.2(7) . . ?
C66 C65 H65 120.9 . . ?
C65 C66 H66 119.0 . . ?
C67 C66 C65 121.9(7) . . ?
C67 C66 H66 119.0 . . ?
C66 C67 H67 121.3 . . ?
C66 C67 C68 117.5(8) . . ?
C68 C67 H67 121.3 . . ?
N23 C68 C67 122.2(7) . . ?
N23 C68 C69 110.2(7) . . ?
C67 C68 C69 127.6(9) . . ?
N24 C69 C68 114.0(7) . . ?
N24 C69 C70 121.1(8) . . ?
C70 C69 C68 124.8(8) . . ?
C69 C70 H70 118.9 . . ?
C69 C70 C71 122.2(8) . . ?
C71 C70 H70 118.9 . . ?
C70 C71 H71 122.2 . . ?
C72 C71 C70 115.6(8) . . ?
C72 C71 H71 122.2 . . ?
C71 C72 H72 119.3 . . ?
C73 C72 C71 121.3(8) . . ?
C73 C72 H72 119.3 . . ?
N24 C73 H73 118.9 . . ?
C72 C73 N24 122.2(7) . . ?
C72 C73 H73 118.9 . . ?
N25 C74 C63 117.4(8) . . ?
N25 C74 C75 120.6(9) . . ?
N25 C74 Fe3 46.8(5) . . ?
C63 C74 Fe3 76.0(6) . . ?
C75 C74 C63 122.0(9) . . ?
C75 C74 Fe3 153.8(7) . . ?
C74 C75 H75 121.0 . . ?
C74 C75 C76 118.0(8) . . ?
C76 C75 H75 121.0 . . ?
C75 C76 H76 119.6 . . ?
C77 C76 C75 120.8(9) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 119.9(9) . . ?
C78 C77 H77 120.0 . . ?
N25 C78 C77 119.7(9) . . ?
N25 C78 C79 117.9(8) . . ?
C77 C78 C79 122.3(9) . . ?
N26 C79 C78 115.0(9) . . ?
N26 C79 C80 120.8(8) . . ?
C80 C79 C78 124.1(10) . . ?
C79 C80 H80 120.3 . . ?
C79 C80 C81 119.4(9) . . ?
C81 C80 H80 120.3 . . ?
C80 C81 H81 120.1 . . ?
C82 C81 C80 119.9(9) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 H82 120.9 . . ?
C81 C82 C83 118.1(10) . . ?
C83 C82 H82 120.9 . . ?
N26 C83 C82 124.1(10) . . ?
N26 C83 H83 117.9 . . ?
C82 C83 H83 117.9 . . ?
C92 C91 H91 127.5 . . ?
C92 C91 C93 105.0(7) . . ?
C93 C91 H91 127.5 . . ?
N31 C92 C91 107.1(7) . . ?
N31 C92 C94 123.8(8) . . ?
N31 C92 Fe3 54.2(5) . . ?
C91 C92 C94 128.9(8) . . ?
C91 C92 Fe3 160.1(7) . . ?
C94 C92 Fe3 70.6(6) . . ?
N32 C93 C91 110.5(7) . . ?
N32 C93 C104 113.0(7) . . ?
C91 C93 C104 136.5(8) . . ?
N33 C94 C92 114.0(7) . . ?
N33 C94 C95 126.0(8) . . ?
N33 C94 Fe3 47.9(5) . . ?
C92 C94 Fe3 72.7(6) . . ?
C95 C94 C92 119.9(8) . . ?
C95 C94 Fe3 151.3(7) . . ?
C94 C95 H95 121.5 . . ?
C94 C95 C96 116.9(8) . . ?
C96 C95 H95 121.5 . . ?
C95 C96 H96 120.6 . . ?
C97 C96 C95 118.8(8) . . ?
C97 C96 H96 120.6 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 C96 120.0(8) . . ?
C98 C97 H97 120.0 . . ?
N33 C98 C97 122.2(8) . . ?
N33 C98 C99A 116.3(8) . . ?
C97 C98 C99A 121.5(9) . . ?
N34A C99A C98 118.1(8) . . ?
N34A C99A C10B 120.1(8) . . ?
C10B C99A C98 121.6(9) . . ?
C12A C11A H11B 120.1 . . ?
C12A C11A C10B 119.8(9) . . ?
C10B C11A H11B 120.1 . . ?
C11A C12A H12A 121.3 . . ?
C0AA C12A C11A 117.4(9) . . ?
C0AA C12A H12A 121.3 . . ?
C0AA N34A C99A 118.6(8) . . ?
C99A C10B H10B 120.1 . . ?
C11A C10B C99A 119.9(9) . . ?
C11A C10B H10B 120.1 . . ?
N35 C104 C93 110.5(7) . . ?
N35 C104 C105 121.0(7) . . ?
C105 C104 C93 128.4(8) . . ?
C104 C105 H105 120.5 . . ?
C106 C105 C104 119.0(7) . . ?
C106 C105 H105 120.5 . . ?
C105 C106 H106 119.8 . . ?
C105 C106 C107 120.4(8) . . ?
C107 C106 H106 119.8 . . ?
C106 C107 H107 121.0 . . ?
C108 C107 C106 118.0(8) . . ?
C108 C107 H107 121.0 . . ?
N35 C108 C107 121.9(7) . . ?
N35 C108 C109 109.4(7) . . ?
C107 C108 C109 128.7(9) . . ?
N36 C109 C108 113.5(8) . . ?
N36 C109 C110 123.4(7) . . ?
C110 C109 C108 123.1(9) . . ?
C109 C110 H110 121.5 . . ?
C109 C110 C111 117.0(8) . . ?
C111 C110 H110 121.5 . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 121.1(9) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 H112 121.4 . . ?
C111 C112 C113 117.2(8) . . ?
C113 C112 H112 121.4 . . ?
N36 C113 C112 123.6(8) . . ?
N36 C113 H113 118.2 . . ?
C112 C113 H113 118.2 . . ?
F11 B1 F13 110.0(8) . . ?
F11 B1 F14 107.5(7) . . ?
F12 B1 F11 112.5(10) . . ?
F12 B1 F13 109.1(8) . . ?
F12 B1 F14 110.3(9) . . ?
F14 B1 F13 107.4(9) . . ?
F21 B2 F23 108.8(8) . . ?
F21 B2 F24 111.3(9) . . ?
F22 B2 F21 111.7(10) . . ?
F22 B2 F23 106.0(9) . . ?
F22 B2 F24 108.3(9) . . ?
F24 B2 F23 110.6(9) . . ?
F31 B3 F32 110.1(7) . . ?
F31 B3 F33 110.0(8) . . ?
F31 B3 F34 108.2(8) . . ?
F32 B3 F33 111.9(8) . . ?
F32 B3 F34 108.3(8) . . ?
F33 B3 F34 108.3(7) . . ?
F6 B0AA F5 105.1(8) . . ?
F6 B0AA F1 110.7(8) . . ?
F6 B0AA F2 111.5(7) . . ?
F1 B0AA F5 109.3(7) . . ?
F2 B0AA F5 107.0(8) . . ?
F2 B0AA F1 112.9(8) . . ?
C12A C0AA H0AA 118.0 . . ?
N34A C0AA C12A 124.0(9) . . ?
N34A C0AA H0AA 118.0 . . ?
N25 Fe3 N22 98.0(7) . . ?
N25 Fe3 N31 102.9(7) . . ?
N31 Fe3 N22 101.7(6) . . ?
N33 Fe3 N22 101.2(7) . . ?
N33 Fe3 N25 143.8(9) . . ?
N33 Fe3 N31 102.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -169.8(5) . . . . ?
Fe1 N1 C2 C1 172.0(5) . . . . ?
Fe1 N1 C2 C4 -5.5(8) . . . . ?
Fe1 N3 C4 C2 1.2(8) . . . . ?
Fe1 N3 C4 C5 -176.9(6) . . . . ?
Fe1 N3 C8 C7 175.8(6) . . . . ?
Fe1 N3 C8 C9 -2.5(8) . . . . ?
Fe1 N4 C9 C8 0.9(8) . . . . ?
Fe1 N4 C9 C10 -177.7(6) . . . . ?
Fe1 N4 C13 C12 178.4(6) . . . . ?
Fe1 N32 C93 C91 170.2(4) . . . . ?
Fe1 N32 C93 C104 -7.8(8) . . . . ?
Fe1 N35 C104 C93 5.8(8) . . . . ?
Fe1 N35 C104 C105 -173.6(5) . . . . ?
Fe1 N35 C108 C107 173.6(5) . . . . ?
Fe1 N35 C108 C109 -5.0(8) . . . . ?
Fe1 N36 C109 C108 -3.9(8) . . . . ?
Fe1 N36 C109 C110 175.8(6) . . . . ?
Fe1 N36 C113 C112 -177.1(6) . . . . ?
Fe2 N12 C33 C31 171.6(5) . . . . ?
Fe2 N12 C33 C44 -5.4(8) . . . . ?
Fe2 N15 C44 C33 4.5(8) . . . . ?
Fe2 N15 C44 C45 -175.2(5) . . . . ?
Fe2 N15 C48 C47 176.0(6) . . . . ?
Fe2 N15 C48 C49 -3.4(8) . . . . ?
Fe2 N16 C49 C48 -5.5(8) . . . . ?
Fe2 N16 C49 C50 177.2(6) . . . . ?
Fe2 N16 C53 C52 -176.3(7) . . . . ?
Fe2 N21 N22 C63 -173.0(6) . . . . ?
Fe2 N21 N22 Fe3 39.3(16) . . . . ?
Fe2 N21 C62 C61 174.0(5) . . . . ?
Fe2 N21 C62 C64 -6.1(8) . . . . ?
Fe2 N23 C64 C62 2.8(8) . . . . ?
Fe2 N23 C64 C65 -178.9(5) . . . . ?
Fe2 N23 C68 C67 178.6(5) . . . . ?
Fe2 N23 C68 C69 0.5(8) . . . . ?
Fe2 N24 C69 C68 -0.8(8) . . . . ?
Fe2 N24 C69 C70 176.9(6) . . . . ?
Fe2 N24 C73 C72 -175.9(5) . . . . ?
N1 Fe1 N3 C4 -3.3(5) . . . . ?
N1 Fe1 N3 C8 -177.7(6) . . . . ?
N1 Fe1 N35 C104 -99.7(5) . . . . ?
N1 Fe1 N35 C108 88.9(5) . . . . ?
N1 N2 C3 C1 -1.6(8) . . . . ?
N1 N2 C3 C14 178.9(6) . . . . ?
N1 C2 C4 N3 2.8(9) . . . . ?
N1 C2 C4 C5 -179.1(7) . . . . ?
N2 N1 C2 C1 -1.8(8) . . . . ?
N2 N1 C2 C4 -179.3(5) . . . . ?
N2 C3 C14 N5 38.1(10) . . . . ?
N2 C3 C14 C15 -138.6(7) . . . . ?
N3 C4 C5 C6 1.7(11) . . . . ?
N3 C8 C9 N4 0.9(9) . . . . ?
N3 C8 C9 C10 179.4(7) . . . . ?
N4 Fe1 N3 C4 176.8(6) . . . . ?
N4 Fe1 N3 C8 2.4(6) . . . . ?
N4 Fe1 N35 C104 81.2(5) . . . . ?
N4 Fe1 N35 C108 -90.2(5) . . . . ?
N4 C9 C10 C11 -2.2(12) . . . . ?
N5 C14 C15 C16 -1.4(11) . . . . ?
N5 C18 C19 N6 -17.1(10) . . . . ?
N5 C18 C19 C20 165.5(7) . . . . ?
N6 C19 C20 C21 -2.1(11) . . . . ?
N11 N12 C33 C31 -1.7(8) . . . . ?
N11 N12 C33 C44 -178.7(6) . . . . ?
N11 C32 C34 N13 33.1(10) . . . . ?
N11 C32 C34 C35 -148.2(7) . . . . ?
N12 Fe2 N15 C44 -5.9(5) . . . . ?
N12 Fe2 N15 C48 -178.2(6) . . . . ?
N12 Fe2 N23 C64 -97.9(5) . . . . ?
N12 Fe2 N23 C68 85.8(5) . . . . ?
N12 N11 C32 C31 0.5(8) . . . . ?
N12 N11 C32 C34 177.5(6) . . . . ?
N12 C33 C44 N15 0.8(9) . . . . ?
N12 C33 C44 C45 -179.5(7) . . . . ?
N13 C34 C35 C36 -1.7(11) . . . . ?
N13 C38 C39 N14 -2.1(10) . . . . ?
N13 C38 C39 C40 -179.9(7) . . . . ?
N14 C39 C40 C41 -0.5(12) . . . . ?
N15 C44 C45 C46 0.8(11) . . . . ?
N15 C48 C49 N16 5.6(9) . . . . ?
N15 C48 C49 C50 -177.3(8) . . . . ?
N16 Fe2 N15 C44 172.8(6) . . . . ?
N16 Fe2 N15 C48 0.4(6) . . . . ?
N16 Fe2 N23 C64 84.1(5) . . . . ?
N16 Fe2 N23 C68 -92.2(5) . . . . ?
N16 C49 C50 C51 -0.5(13) . . . . ?
N21 Fe2 N15 C44 -98.9(5) . . . . ?
N21 Fe2 N15 C48 88.7(6) . . . . ?
N21 Fe2 N23 C64 -4.8(5) . . . . ?
N21 Fe2 N23 C68 178.9(6) . . . . ?
N21 N22 C63 C61 -1.2(8) . . . . ?
N21 N22 C63 C74 179.5(6) . . . . ?
N21 N22 C63 Fe3 -164.9(7) . . . . ?
N21 C62 C64 N23 2.2(9) . . . . ?
N21 C62 C64 C65 -176.0(7) . . . . ?
N22 N21 C62 C61 -2.3(8) . . . . ?
N22 N21 C62 C64 177.6(6) . . . . ?
N22 C63 C74 N25 35.8(11) . . . . ?
N22 C63 C74 C75 -146.0(8) . . . . ?
N22 C63 C74 Fe3 13.2(7) . . . . ?
N23 C64 C65 C66 2.3(10) . . . . ?
N23 C68 C69 N24 0.2(9) . . . . ?
N23 C68 C69 C70 -177.4(7) . . . . ?
N24 Fe2 N15 C44 81.3(5) . . . . ?
N24 Fe2 N15 C48 -91.0(6) . . . . ?
N24 Fe2 N23 C64 175.5(5) . . . . ?
N24 Fe2 N23 C68 -0.8(5) . . . . ?
N24 C69 C70 C71 -0.5(12) . . . . ?
N25 C74 C75 C76 -4.6(12) . . . . ?
N25 C78 C79 N26 0.9(11) . . . . ?
N25 C78 C79 C80 -178.8(7) . . . . ?
N26 C79 C80 C81 0.8(13) . . . . ?
N31 N32 C93 C91 -2.8(7) . . . . ?
N31 N32 C93 C104 179.2(5) . . . . ?
N31 C92 C94 N33 35.7(10) . . . . ?
N31 C92 C94 C95 -140.9(8) . . . . ?
N31 C92 C94 Fe3 10.9(7) . . . . ?
N32 Fe1 N3 C4 -95.3(5) . . . . ?
N32 Fe1 N3 C8 90.3(6) . . . . ?
N32 Fe1 N35 C104 -7.9(5) . . . . ?
N32 Fe1 N35 C108 -179.3(6) . . . . ?
N32 N31 C92 C91 -0.3(8) . . . . ?
N32 N31 C92 C94 174.6(6) . . . . ?
N32 N31 C92 Fe3 -172.7(7) . . . . ?
N32 C93 C104 N35 1.5(9) . . . . ?
N32 C93 C104 C105 -179.2(7) . . . . ?
N33 C94 C95 C96 4.1(14) . . . . ?
N33 C98 C99A N34A -21.3(11) . . . . ?
N33 C98 C99A C10B 163.3(8) . . . . ?
N35 C104 C105 C106 0.7(11) . . . . ?
N35 C108 C109 N36 5.5(9) . . . . ?
N35 C108 C109 C110 -174.2(7) . . . . ?
N36 Fe1 N3 C4 84.2(5) . . . . ?
N36 Fe1 N3 C8 -90.1(6) . . . . ?
N36 Fe1 N35 C104 173.9(5) . . . . ?
N36 Fe1 N35 C108 2.5(5) . . . . ?
N36 C109 C110 C111 1.6(12) . . . . ?
C1 C2 C4 N3 -173.8(8) . . . . ?
C1 C2 C4 C5 4.3(14) . . . . ?
C1 C3 C14 N5 -141.3(8) . . . . ?
C1 C3 C14 C15 42.0(12) . . . . ?
C2 N1 N2 C3 2.1(7) . . . . ?
C2 C1 C3 N2 0.4(8) . . . . ?
C2 C1 C3 C14 179.8(7) . . . . ?
C2 C4 C5 C6 -176.2(7) . . . . ?
C3 C1 C2 N1 0.9(8) . . . . ?
C3 C1 C2 C4 177.4(8) . . . . ?
C3 C14 C15 C16 175.1(7) . . . . ?
C4 N3 C8 C7 1.3(11) . . . . ?
C4 N3 C8 C9 -176.9(6) . . . . ?
C4 C5 C6 C7 0.2(12) . . . . ?
C5 C6 C7 C8 -1.2(12) . . . . ?
C6 C7 C8 N3 0.4(11) . . . . ?
C6 C7 C8 C9 178.3(8) . . . . ?
C7 C8 C9 N4 -177.2(8) . . . . ?
C7 C8 C9 C10 1.3(13) . . . . ?
C8 N3 C4 C2 175.8(6) . . . . ?
C8 N3 C4 C5 -2.4(10) . . . . ?
C8 C9 C10 C11 179.4(7) . . . . ?
C9 N4 C13 C12 -1.7(11) . . . . ?
C9 C10 C11 C12 1.3(13) . . . . ?
C10 C11 C12 C13 -0.7(13) . . . . ?
C11 C12 C13 N4 0.9(12) . . . . ?
C13 N4 C9 C8 -179.0(6) . . . . ?
C13 N4 C9 C10 2.4(11) . . . . ?
C14 N5 C18 C17 -0.8(10) . . . . ?
C14 N5 C18 C19 177.4(6) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C15 C16 C17 C18 0.3(11) . . . . ?
C16 C17 C18 N5 -0.1(10) . . . . ?
C16 C17 C18 C19 -178.3(7) . . . . ?
C17 C18 C19 N6 161.2(7) . . . . ?
C17 C18 C19 C20 -16.3(11) . . . . ?
C18 N5 C14 C3 -175.1(6) . . . . ?
C18 N5 C14 C15 1.6(10) . . . . ?
C18 C19 C20 C21 175.2(7) . . . . ?
C19 N6 C23 C22 -0.2(12) . . . . ?
C19 C20 C21 C22 0.2(12) . . . . ?
C20 C21 C22 C23 1.6(12) . . . . ?
C21 C22 C23 N6 -1.7(12) . . . . ?
C23 N6 C19 C18 -175.3(7) . . . . ?
C23 N6 C19 C20 2.1(11) . . . . ?
C31 C32 C34 N13 -150.7(8) . . . . ?
C31 C32 C34 C35 28.0(12) . . . . ?
C31 C33 C44 N15 -175.3(8) . . . . ?
C31 C33 C44 C45 4.4(14) . . . . ?
C32 N11 N12 Fe2 -170.1(5) . . . . ?
C32 N11 N12 C33 0.8(7) . . . . ?
C32 C31 C33 N12 2.0(8) . . . . ?
C32 C31 C33 C44 178.1(8) . . . . ?
C32 C34 C35 C36 179.6(7) . . . . ?
C33 C31 C32 N11 -1.4(8) . . . . ?
C33 C31 C32 C34 -178.1(7) . . . . ?
C33 C44 C45 C46 -178.8(7) . . . . ?
C34 N13 C38 C37 -2.0(10) . . . . ?
C34 N13 C38 C39 175.6(6) . . . . ?
C34 C35 C36 C37 0.1(11) . . . . ?
C35 C36 C37 C38 0.4(11) . . . . ?
C36 C37 C38 N13 0.5(11) . . . . ?
C36 C37 C38 C39 -177.0(7) . . . . ?
C37 C38 C39 N14 175.5(7) . . . . ?
C37 C38 C39 C40 -2.4(12) . . . . ?
C38 N13 C34 C32 -178.6(6) . . . . ?
C38 N13 C34 C35 2.6(10) . . . . ?
C38 C39 C40 C41 177.3(7) . . . . ?
C39 N14 C43 C42 2.3(14) . . . . ?
C39 C40 C41 C42 0.9(12) . . . . ?
C40 C41 C42 C43 0.2(13) . . . . ?
C41 C42 C43 N14 -1.8(14) . . . . ?
C43 N14 C39 C38 -179.0(7) . . . . ?
C43 N14 C39 C40 -1.1(12) . . . . ?
C44 N15 C48 C47 3.6(11) . . . . ?
C44 N15 C48 C49 -175.8(6) . . . . ?
C44 C45 C46 C47 0.4(11) . . . . ?
C45 C46 C47 C48 0.3(12) . . . . ?
C46 C47 C48 N15 -2.4(12) . . . . ?
C46 C47 C48 C49 176.9(8) . . . . ?
C47 C48 C49 N16 -173.8(7) . . . . ?
C47 C48 C49 C50 3.3(14) . . . . ?
C48 N15 C44 C33 177.0(6) . . . . ?
C48 N15 C44 C45 -2.7(10) . . . . ?
C48 C49 C50 C51 -177.5(9) . . . . ?
C49 N16 C53 C52 -0.4(12) . . . . ?
C49 C50 C51 C52 -0.2(14) . . . . ?
C50 C51 C52 C53 0.6(15) . . . . ?
C51 C52 C53 N16 -0.3(14) . . . . ?
C53 N16 C49 C48 178.1(7) . . . . ?
C53 N16 C49 C50 0.8(11) . . . . ?
C61 C62 C64 N23 -177.9(8) . . . . ?
C61 C62 C64 C65 3.9(15) . . . . ?
C61 C63 C74 N25 -143.4(8) . . . . ?
C61 C63 C74 C75 34.8(13) . . . . ?
C61 C63 C74 Fe3 -165.9(9) . . . . ?
C62 N21 N22 C63 2.1(8) . . . . ?
C62 N21 N22 Fe3 -145.6(12) . . . . ?
C62 C61 C63 N22 -0.2(9) . . . . ?
C62 C61 C63 C74 179.0(8) . . . . ?
C62 C61 C63 Fe3 36(2) . . . . ?
C62 C64 C65 C66 -179.7(7) . . . . ?
C63 C61 C62 N21 1.5(8) . . . . ?
C63 C61 C62 C64 -178.3(9) . . . . ?
C63 C74 C75 C76 177.3(8) . . . . ?
C64 N23 C68 C67 2.3(10) . . . . ?
C64 N23 C68 C69 -175.8(6) . . . . ?
C64 C65 C66 C67 -1.7(11) . . . . ?
C65 C66 C67 C68 1.4(11) . . . . ?
C66 C67 C68 N23 -1.6(11) . . . . ?
C66 C67 C68 C69 176.1(7) . . . . ?
C67 C68 C69 N24 -177.7(7) . . . . ?
C67 C68 C69 C70 4.7(12) . . . . ?
C68 N23 C64 C62 179.1(6) . . . . ?
C68 N23 C64 C65 -2.6(10) . . . . ?
C68 C69 C70 C71 176.9(7) . . . . ?
C69 N24 C73 C72 1.0(10) . . . . ?
C69 C70 C71 C72 0.8(12) . . . . ?
C70 C71 C72 C73 -0.2(12) . . . . ?
C71 C72 C73 N24 -0.7(12) . . . . ?
C73 N24 C69 C68 -178.1(6) . . . . ?
C73 N24 C69 C70 -0.4(10) . . . . ?
C74 N25 C78 C77 0.2(11) . . . . ?
C74 N25 C78 C79 179.2(7) . . . . ?
C74 N25 Fe3 N22 18.0(7) . . . . ?
C74 N25 Fe3 N31 122.0(7) . . . . ?
C74 N25 Fe3 N33 -103.7(15) . . . . ?
C74 C75 C76 C77 3.2(13) . . . . ?
C75 C76 C77 C78 -0.2(13) . . . . ?
C76 C77 C78 N25 -1.5(12) . . . . ?
C76 C77 C78 C79 179.5(8) . . . . ?
C77 C78 C79 N26 179.9(8) . . . . ?
C77 C78 C79 C80 0.2(13) . . . . ?
C78 N25 C74 C63 -178.8(7) . . . . ?
C78 N25 C74 C75 3.0(11) . . . . ?
C78 N25 C74 Fe3 -148.1(9) . . . . ?
C78 N25 Fe3 N22 162.0(8) . . . . ?
C78 N25 Fe3 N31 -94.0(10) . . . . ?
C78 N25 Fe3 N33 40(2) . . . . ?
C78 C79 C80 C81 -179.5(8) . . . . ?
C79 N26 C83 C82 -1.1(16) . . . . ?
C79 C80 C81 C82 -0.3(13) . . . . ?
C80 C81 C82 C83 -0.8(14) . . . . ?
C81 C82 C83 N26 1.5(16) . . . . ?
C83 N26 C79 C78 -179.8(8) . . . . ?
C83 N26 C79 C80 -0.1(14) . . . . ?
C91 C92 C94 N33 -150.5(8) . . . . ?
C91 C92 C94 C95 32.8(12) . . . . ?
C91 C92 C94 Fe3 -175.4(9) . . . . ?
C91 C93 C104 N35 -175.8(7) . . . . ?
C91 C93 C104 C105 3.5(14) . . . . ?
C92 N31 N32 Fe1 -169.0(5) . . . . ?
C92 N31 N32 C93 1.9(8) . . . . ?
C92 C91 C93 N32 2.6(8) . . . . ?
C92 C91 C93 C104 179.9(8) . . . . ?
C92 C94 C95 C96 -179.7(8) . . . . ?
C93 C91 C92 N31 -1.3(8) . . . . ?
C93 C91 C92 C94 -175.9(7) . . . . ?
C93 C91 C92 Fe3 17(2) . . . . ?
C93 C104 C105 C106 -178.6(7) . . . . ?
C94 N33 C98 C97 -0.6(11) . . . . ?
C94 N33 C98 C99A 178.4(7) . . . . ?
C94 N33 Fe3 N22 128.5(6) . . . . ?
C94 N33 Fe3 N25 -110.6(15) . . . . ?
C94 N33 Fe3 N31 23.7(8) . . . . ?
C94 C95 C96 C97 -4.5(14) . . . . ?
C95 C96 C97 C98 2.7(14) . . . . ?
C96 C97 C98 N33 0.0(13) . . . . ?
C96 C97 C98 C99A -179.1(8) . . . . ?
C97 C98 C99A N34A 157.8(8) . . . . ?
C97 C98 C99A C10B -17.6(13) . . . . ?
C98 N33 C94 C92 -177.9(7) . . . . ?
C98 N33 C94 C95 -1.5(12) . . . . ?
C98 N33 C94 Fe3 -145.1(9) . . . . ?
C98 N33 Fe3 N22 -95.5(10) . . . . ?
C98 N33 Fe3 N25 25(2) . . . . ?
C98 N33 Fe3 N31 159.6(8) . . . . ?
C98 C99A N34A C0AA 179.9(9) . . . . ?
C98 C99A C10B C11A 177.5(10) . . . . ?
C99A N34A C0AA C12A 3.7(18) . . . . ?
C11A C12A C0AA N34A -0.1(19) . . . . ?
C12A C11A C10B C99A 1.4(18) . . . . ?
N34A C99A C10B C11A 2.1(16) . . . . ?
C10B C99A N34A C0AA -4.6(15) . . . . ?
C10B C11A C12A C0AA -2.4(18) . . . . ?
C104 N35 C108 C107 2.3(10) . . . . ?
C104 N35 C108 C109 -176.4(6) . . . . ?
C104 C105 C106 C107 0.6(11) . . . . ?
C105 C106 C107 C108 -0.5(11) . . . . ?
C106 C107 C108 N35 -1.0(11) . . . . ?
C106 C107 C108 C109 177.4(7) . . . . ?
C107 C108 C109 N36 -173.0(7) . . . . ?
C107 C108 C109 C110 7.3(13) . . . . ?
C108 N35 C104 C93 177.3(6) . . . . ?
C108 N35 C104 C105 -2.1(10) . . . . ?
C108 C109 C110 C111 -178.8(7) . . . . ?
C109 N36 C113 C112 -1.5(12) . . . . ?
C109 C110 C111 C112 -1.1(12) . . . . ?
C110 C111 C112 C113 -0.5(13) . . . . ?
C111 C112 C113 N36 1.9(13) . . . . ?
C113 N36 C109 C108 -180.0(6) . . . . ?
C113 N36 C109 C110 -0.3(11) . . . . ?
Fe3 N22 C63 C61 163.7(7) . . . . ?
Fe3 N22 C63 C74 -15.6(8) . . . . ?
Fe3 N25 C74 C63 -30.7(9) . . . . ?
Fe3 N25 C74 C75 151.1(8) . . . . ?
Fe3 N25 C78 C77 -137.3(9) . . . . ?
Fe3 N25 C78 C79 41.7(12) . . . . ?
Fe3 N31 N32 Fe1 30(2) . . . . ?
Fe3 N31 N32 C93 -159.4(15) . . . . ?
Fe3 N31 C92 C91 172.4(7) . . . . ?
Fe3 N31 C92 C94 -12.7(9) . . . . ?
Fe3 N33 C94 C92 -32.8(9) . . . . ?
Fe3 N33 C94 C95 143.6(9) . . . . ?
Fe3 N33 C98 C97 -130.6(10) . . . . ?
Fe3 N33 C98 C99A 48.5(12) . . . . ?
Fe3 C63 C74 N25 22.5(6) . . . . ?
Fe3 C63 C74 C75 -159.2(8) . . . . ?
Fe3 C74 C75 C76 48(2) . . . . ?
Fe3 C92 C94 N33 24.8(7) . . . . ?
Fe3 C92 C94 C95 -151.8(9) . . . . ?
Fe3 C94 C95 C96 70.5(18) . . . . ?

_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 
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data_tr_2013_fe3_100k_30ps
_database_code_depnum_ccdc_archive 'CCDC 1942216'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_100k_30ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_100k_30ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_100k_30ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.296 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_100k_30ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.78 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_30ps 
;
PROBLEM: Hirshfeld Test Diff for    C63      --C74      .        7.1 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_100k_30ps 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.60 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_100k_30ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT077_tr_2013_fe3_100k_30ps 
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT230_tr_2013_fe3_100k_30ps_2 
;
PROBLEM: Hirshfeld Test Diff for    N36      --C113     .        5.9 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_100k_30ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N31      .       0.21 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_100k_30ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_100k_30ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_100k_30ps 
;
PROBLEM: Large Average Ueq of Residue Including       F11      0.112 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_100k_30ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01385 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_100k_30ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......     91.828 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 05:26 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H60 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H60 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1965.60
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3993
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2955
_diffrn_reflns_av_unetI/netI     0.2137
_diffrn_reflns_Laue_measured_fraction_full 0.693
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143585
_diffrn_reflns_point_group_measured_fraction_full 0.693
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        22.937
_diffrn_reflns_theta_max         22.937
_diffrn_reflns_theta_min         1.720
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.693
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5433
_reflns_number_total             8504
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1887
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.054
_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)+(0.1259P)²+6.9591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.2114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C31(H31),
  C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43),
 C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C61(H61),
  C65(H65), C66(H66), C67(H67), C70(H70), C71(H71), C72(H72), C73(H73),
 C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83), C91(H91),
  C95(H95), C96(H96), C97(H97), C11A(H11A), C12A(H12A), C10B(H10B), C105(H105),
 C106(H106), C107(H107), C110(H110), C111(H111), C112(H112), C113(H113),
 C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50135(5) 0.17466(7) 0.26895(4) 0.0578(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48517(5) 0.59249(7) 0.23132(4) 0.0550(4) Uani 1 1 d . . . . .
N1 N 0.4944(3) 0.2474(4) 0.2061(3) 0.0558(17) Uani 1 1 d . . . . .
N2 N 0.4501(3) 0.2885(4) 0.1662(3) 0.0563(17) Uani 1 1 d . . . . .
N3 N 0.5808(3) 0.1734(4) 0.2718(3) 0.0606(18) Uani 1 1 d . . . . .
N4 N 0.5369(4) 0.1006(4) 0.3332(3) 0.0633(18) Uani 1 1 d . . . . .
N5 N 0.3892(3) 0.4162(4) 0.0883(3) 0.0551(17) Uani 1 1 d . . . . .
N6 N 0.2949(3) 0.4980(4) 0.1036(3) 0.0626(18) Uani 1 1 d . . . . .
N11 N 0.3924(3) 0.4422(4) 0.1976(3) 0.0506(16) Uani 1 1 d . . . . .
N12 N 0.4266(3) 0.5030(4) 0.2317(3) 0.0487(16) Uani 1 1 d . . . . .
N13 N 0.3252(3) 0.2877(5) 0.1570(3) 0.0588(18) Uani 1 1 d . . . . .
N14 N 0.3581(4) 0.1886(5) 0.0880(3) 0.077(2) Uani 1 1 d . . . . .
N15 N 0.4801(3) 0.6127(4) 0.3000(2) 0.0521(16) Uani 1 1 d . . . . .
N16 N 0.5410(3) 0.6911(4) 0.2544(3) 0.0579(17) Uani 1 1 d . . . . .
N21 N 0.5536(3) 0.5132(4) 0.2488(3) 0.0565(17) Uani 1 1 d . . . . .
N22 N 0.5924(3) 0.4719(4) 0.2922(3) 0.0576(17) Uani 1 1 d . . . . .
N23 N 0.4895(3) 0.5779(4) 0.1619(3) 0.0523(17) Uani 1 1 d . . . . .
N24 N 0.4178(3) 0.6667(4) 0.1895(3) 0.0579(17) Uani 1 1 d . . . . .
N25 N 0.6662(3) 0.3406(5) 0.3582(3) 0.0683(19) Uani 1 1 d . . . . .
N26 N 0.6307(4) 0.2587(6) 0.4306(4) 0.101(3) Uani 1 1 d . . . . .
N31 N 0.5401(3) 0.3331(4) 0.3450(3) 0.0573(17) Uani 1 1 d . . . . .
N32 N 0.5004(3) 0.2730(4) 0.3158(2) 0.0542(17) Uani 1 1 d . . . . .
N33 N 0.5907(3) 0.4896(5) 0.4012(3) 0.0630(18) Uani 1 1 d . . . . .
N35 N 0.4214(3) 0.1676(4) 0.2673(3) 0.0548(17) Uani 1 1 d . . . . .
N36 N 0.4726(3) 0.0769(4) 0.2198(3) 0.0604(18) Uani 1 1 d . . . . .
C1 C 0.5321(4) 0.2980(5) 0.1450(4) 0.062(2) Uani 1 1 d . . . . .
H1 H 0.559474 0.311166 0.126884 0.075 Uiso 1 1 calc R . . . .
C2 C 0.5448(4) 0.2549(5) 0.1937(4) 0.058(2) Uani 1 1 d . . . . .
C3 C 0.4723(5) 0.3176(5) 0.1284(3) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.5981(4) 0.2132(5) 0.2331(4) 0.064(2) Uani 1 1 d . . . . .
C5 C 0.6565(4) 0.2084(6) 0.2333(4) 0.069(2) Uani 1 1 d . . . . .
H5 H 0.667925 0.238275 0.206709 0.082 Uiso 1 1 calc R . . . .
C6 C 0.6982(4) 0.1591(6) 0.2733(4) 0.080(3) Uani 1 1 d . . . . .
H6 H 0.738731 0.154066 0.274221 0.096 Uiso 1 1 calc R . . . .
C7 C 0.6808(4) 0.1173(6) 0.3117(4) 0.070(2) Uani 1 1 d . . . . .
H7 H 0.709410 0.083638 0.339345 0.084 Uiso 1 1 calc R . . . .
C8 C 0.6232(4) 0.1240(5) 0.3103(4) 0.063(2) Uani 1 1 d . . . . .
C9 C 0.5974(5) 0.0828(5) 0.3468(4) 0.065(2) Uani 1 1 d . . . . .
C10 C 0.6271(4) 0.0285(6) 0.3898(4) 0.073(2) Uani 1 1 d . . . . .
H10 H 0.668640 0.014565 0.397872 0.087 Uiso 1 1 calc R . . . .
C11 C 0.5963(5) -0.0052(6) 0.4209(4) 0.081(3) Uani 1 1 d . . . . .
H11 H 0.616903 -0.041397 0.451156 0.097 Uiso 1 1 calc R . . . .
C12 C 0.5357(5) 0.0134(6) 0.4084(4) 0.081(3) Uani 1 1 d . . . . .
H12 H 0.513897 -0.009613 0.429708 0.097 Uiso 1 1 calc R . . . .
C13 C 0.5069(4) 0.0670(5) 0.3636(4) 0.071(2) Uani 1 1 d . . . . .
H13 H 0.465048 0.079974 0.354396 0.085 Uiso 1 1 calc R . . . .
C14 C 0.4308(4) 0.3627(6) 0.0809(3) 0.057(2) Uani 1 1 d . . . . .
C15 C 0.4330(4) 0.3475(5) 0.0293(4) 0.062(2) Uani 1 1 d . . . . .
H15 H 0.463504 0.311146 0.024739 0.074 Uiso 1 1 calc R . . . .
C16 C 0.3905(4) 0.3858(6) -0.0146(4) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.390611 0.375021 -0.050191 0.080 Uiso 1 1 calc R . . . .
C17 C 0.3479(4) 0.4397(5) -0.0073(3) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.318666 0.467482 -0.037714 0.071 Uiso 1 1 calc R . . . .
C18 C 0.3477(4) 0.4536(5) 0.0450(4) 0.058(2) Uani 1 1 d . . . . .
C19 C 0.3016(4) 0.5083(5) 0.0554(3) 0.059(2) Uani 1 1 d . . . . .
C20 C 0.2655(4) 0.5657(6) 0.0164(3) 0.065(2) Uani 1 1 d . . . . .
H20 H 0.271764 0.573879 -0.017061 0.078 Uiso 1 1 calc R . . . .
C21 C 0.2205(4) 0.6102(5) 0.0272(4) 0.068(2) Uani 1 1 d . . . . .
H21 H 0.195173 0.649487 0.000964 0.082 Uiso 1 1 calc R . . . .
C22 C 0.2119(4) 0.5984(5) 0.0756(4) 0.069(2) Uani 1 1 d . . . . .
H22 H 0.180401 0.627935 0.083293 0.083 Uiso 1 1 calc R . . . .
C23 C 0.2505(4) 0.5424(6) 0.1128(4) 0.073(3) Uani 1 1 d . . . . .
H23 H 0.245440 0.534714 0.146863 0.087 Uiso 1 1 calc R . . . .
C31 C 0.3611(4) 0.4478(5) 0.2676(3) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.339372 0.437682 0.291349 0.069 Uiso 1 1 calc R . . . .
C32 C 0.3528(4) 0.4084(5) 0.2191(3) 0.058(2) Uani 1 1 d . . . . .
C33 C 0.4078(4) 0.5053(5) 0.2746(3) 0.052(2) Uani 1 1 d . . . . .
C34 C 0.3087(4) 0.3439(6) 0.1896(3) 0.062(2) Uani 1 1 d . . . . .
C35 C 0.2529(4) 0.3381(5) 0.1942(3) 0.064(2) Uani 1 1 d . . . . .
H35 H 0.242305 0.377299 0.217394 0.077 Uiso 1 1 calc R . . . .
C36 C 0.2121(4) 0.2762(6) 0.1656(3) 0.067(2) Uani 1 1 d . . . . .
H36 H 0.173389 0.272119 0.169055 0.080 Uiso 1 1 calc R . . . .
C37 C 0.2276(4) 0.2206(6) 0.1321(4) 0.070(2) Uani 1 1 d . . . . .
H37 H 0.199555 0.177743 0.111841 0.084 Uiso 1 1 calc R . . . .
C38 C 0.2859(4) 0.2269(6) 0.1277(3) 0.061(2) Uani 1 1 d . . . . .
C39 C 0.3038(5) 0.1709(6) 0.0901(3) 0.066(2) Uani 1 1 d . . . . .
C40 C 0.2663(4) 0.1078(6) 0.0580(4) 0.073(2) Uani 1 1 d . . . . .
H40 H 0.227496 0.096453 0.059906 0.088 Uiso 1 1 calc R . . . .
C41 C 0.2870(5) 0.0618(5) 0.0230(4) 0.077(3) Uani 1 1 d . . . . .
H41 H 0.262152 0.017998 0.000300 0.093 Uiso 1 1 calc R . . . .
C42 C 0.3425(5) 0.0787(6) 0.0209(4) 0.075(3) Uani 1 1 d . . . . .
H42 H 0.357398 0.047292 -0.002950 0.089 Uiso 1 1 calc R . . . .
C43 C 0.3763(5) 0.1421(7) 0.0541(4) 0.085(3) Uani 1 1 d . . . . .
H43 H 0.415419 0.153874 0.052878 0.102 Uiso 1 1 calc R . . . .
C44 C 0.4392(4) 0.5682(5) 0.3153(3) 0.054(2) Uani 1 1 d . . . . .
C45 C 0.4321(4) 0.5870(5) 0.3635(3) 0.062(2) Uani 1 1 d . . . . .
H45 H 0.403588 0.555166 0.374235 0.075 Uiso 1 1 calc R . . . .
C46 C 0.4662(4) 0.6521(5) 0.3968(3) 0.067(2) Uani 1 1 d . . . . .
H46 H 0.461444 0.664875 0.430453 0.081 Uiso 1 1 calc R . . . .
C47 C 0.5073(4) 0.6985(5) 0.3808(3) 0.067(2) Uani 1 1 d . . . . .
H47 H 0.531348 0.743302 0.403105 0.081 Uiso 1 1 calc R . . . .
C48 C 0.5123(4) 0.6780(5) 0.3321(3) 0.059(2) Uani 1 1 d . . . . .
C49 C 0.5502(4) 0.7212(6) 0.3052(4) 0.064(2) Uani 1 1 d . . . . .
C50 C 0.5901(5) 0.7885(6) 0.3280(4) 0.077(3) Uani 1 1 d . . . . .
H50 H 0.595309 0.808830 0.363492 0.093 Uiso 1 1 calc R . . . .
C51 C 0.6221(5) 0.8254(6) 0.2994(4) 0.087(3) Uani 1 1 d . . . . .
H51 H 0.650544 0.870682 0.314714 0.105 Uiso 1 1 calc R . . . .
C52 C 0.6118(5) 0.7950(7) 0.2472(4) 0.088(3) Uani 1 1 d . . . . .
H52 H 0.632425 0.820880 0.225874 0.106 Uiso 1 1 calc R . . . .
C53 C 0.5723(4) 0.7282(6) 0.2262(4) 0.072(2) Uani 1 1 d . . . . .
H53 H 0.566836 0.707401 0.190754 0.087 Uiso 1 1 calc R . . . .
C61 C 0.6249(4) 0.4457(5) 0.2251(4) 0.061(2) Uani 1 1 d . . . . .
H61 H 0.648214 0.425179 0.204531 0.073 Uiso 1 1 calc R . . . .
C62 C 0.5728(4) 0.4953(5) 0.2071(4) 0.057(2) Uani 1 1 d . . . . .
C63 C 0.6352(4) 0.4326(5) 0.2789(4) 0.065(2) Uani 1 1 d . . . . .
C64 C 0.5354(4) 0.5303(5) 0.1557(4) 0.057(2) Uani 1 1 d . . . . .
C65 C 0.5388(4) 0.5210(5) 0.1038(4) 0.061(2) Uani 1 1 d . . . . .
H65 H 0.569587 0.486408 0.098352 0.073 Uiso 1 1 calc R . . . .
C66 C 0.4962(4) 0.5632(6) 0.0607(4) 0.065(2) Uani 1 1 d . . . . .
H66 H 0.498580 0.558567 0.025472 0.078 Uiso 1 1 calc R . . . .
C67 C 0.4505(4) 0.6116(5) 0.0675(3) 0.059(2) Uani 1 1 d . . . . .
H67 H 0.420704 0.639393 0.037583 0.071 Uiso 1 1 calc R . . . .
C68 C 0.4496(4) 0.6182(5) 0.1192(4) 0.057(2) Uani 1 1 d . . . . .
C69 C 0.4068(4) 0.6699(5) 0.1352(4) 0.060(2) Uani 1 1 d . . . . .
C70 C 0.3590(5) 0.7161(6) 0.1012(4) 0.071(3) Uani 1 1 d . . . . .
H70 H 0.352706 0.717516 0.063391 0.085 Uiso 1 1 calc R . . . .
C71 C 0.3196(4) 0.7608(6) 0.1199(4) 0.076(3) Uani 1 1 d . . . . .
H71 H 0.286131 0.792595 0.095996 0.091 Uiso 1 1 calc R . . . .
C72 C 0.3312(4) 0.7569(5) 0.1756(4) 0.073(3) Uani 1 1 d . . . . .
H72 H 0.305520 0.786825 0.190692 0.087 Uiso 1 1 calc R . . . .
C73 C 0.3791(4) 0.7107(5) 0.2084(4) 0.060(2) Uani 1 1 d . . . . .
H73 H 0.386069 0.708771 0.246299 0.072 Uiso 1 1 calc R . . . .
C74 C 0.6822(4) 0.3835(6) 0.3210(4) 0.066(3) Uani 1 1 d . . . . .
C75 C 0.7396(5) 0.3811(6) 0.3203(4) 0.079(3) Uani 1 1 d . . . . .
H75 H 0.749216 0.409665 0.292254 0.094 Uiso 1 1 calc R . . . .
C76 C 0.7845(5) 0.3357(6) 0.3617(5) 0.084(3) Uani 1 1 d . . . . .
H76 H 0.825304 0.334570 0.363017 0.101 Uiso 1 1 calc R . . . .
C77 C 0.7686(5) 0.2941(6) 0.3992(4) 0.078(3) Uani 1 1 d . . . . .
H77 H 0.798651 0.262708 0.427113 0.094 Uiso 1 1 calc R . . . .
C78 C 0.7098(5) 0.2954(6) 0.3989(4) 0.074(3) Uani 1 1 d . . . . .
C79 C 0.6893(5) 0.2499(6) 0.4382(4) 0.075(3) Uani 1 1 d . . . . .
C80 C 0.7279(5) 0.2035(6) 0.4821(4) 0.078(3) Uani 1 1 d . . . . .
H80 H 0.769957 0.199636 0.487912 0.094 Uiso 1 1 calc R . . . .
C81 C 0.7047(5) 0.1634(6) 0.5167(4) 0.081(3) Uani 1 1 d . . . . .
H81 H 0.730294 0.130004 0.546356 0.098 Uiso 1 1 calc R . . . .
C82 C 0.6448(6) 0.1716(7) 0.5085(4) 0.090(3) Uani 1 1 d . . . . .
H82 H 0.627661 0.143838 0.531983 0.107 Uiso 1 1 calc R . . . .
C83 C 0.6101(6) 0.2205(8) 0.4658(5) 0.108(4) Uani 1 1 d . . . . .
H83 H 0.568430 0.227821 0.460825 0.130 Uiso 1 1 calc R . . . .
C91 C 0.4602(4) 0.3432(5) 0.3699(3) 0.059(2) Uani 1 1 d . . . . .
H91 H 0.433386 0.359393 0.388033 0.071 Uiso 1 1 calc R . . . .
C92 C 0.5169(4) 0.3764(6) 0.3775(3) 0.060(2) Uani 1 1 d . . . . .
C93 C 0.4513(4) 0.2807(5) 0.3297(3) 0.053(2) Uani 1 1 d . . . . .
C94 C 0.5527(4) 0.4423(6) 0.4168(3) 0.064(2) Uani 1 1 d . . . . .
C95 C 0.5469(4) 0.4455(6) 0.4661(4) 0.085(3) Uani 1 1 d . . . . .
H95 H 0.520621 0.406927 0.475459 0.102 Uiso 1 1 calc R . . . .
C96 C 0.5812(5) 0.5077(7) 0.5026(4) 0.091(3) Uani 1 1 d . . . . .
H96 H 0.577168 0.515418 0.537007 0.109 Uiso 1 1 calc R . . . .
C97 C 0.6207(4) 0.5574(6) 0.4877(4) 0.081(3) Uani 1 1 d . . . . .
H97 H 0.645386 0.599068 0.512481 0.097 Uiso 1 1 calc R . . . .
C98 C 0.6253(4) 0.5479(6) 0.4376(4) 0.067(2) Uani 1 1 d . . . . .
C99A C 0.6687(4) 0.5998(7) 0.4208(4) 0.074(3) Uani 1 1 d . . . . .
C11A C 0.7351(5) 0.7175(7) 0.4288(5) 0.113(4) Uani 1 1 d . . . . .
H11A H 0.753370 0.769874 0.446346 0.135 Uiso 1 1 calc R . . . .
C12A C 0.7492(5) 0.6870(7) 0.3867(4) 0.098(3) Uani 1 1 d . . . . .
H12A H 0.776600 0.716924 0.373661 0.118 Uiso 1 1 calc R . . . .
N34A N 0.6841(4) 0.5678(5) 0.3804(3) 0.095(3) Uani 1 1 d . . . . .
C10B C 0.6952(5) 0.6749(7) 0.4466(4) 0.098(3) Uani 1 1 d . . . . .
H10B H 0.685747 0.696793 0.476473 0.118 Uiso 1 1 calc R . . . .
C104 C 0.4039(4) 0.2203(6) 0.3007(3) 0.059(2) Uani 1 1 d . . . . .
C105 C 0.3478(4) 0.2111(5) 0.3052(3) 0.063(2) Uani 1 1 d . . . . .
H105 H 0.335986 0.247514 0.328921 0.076 Uiso 1 1 calc R . . . .
C106 C 0.3093(4) 0.1482(6) 0.2747(3) 0.066(2) Uani 1 1 d . . . . .
H106 H 0.269881 0.142133 0.276468 0.079 Uiso 1 1 calc R . . . .
C107 C 0.3274(4) 0.0930(5) 0.2410(3) 0.067(2) Uani 1 1 d . . . . .
H107 H 0.300890 0.048857 0.220401 0.080 Uiso 1 1 calc R . . . .
C108 C 0.3841(4) 0.1036(6) 0.2383(3) 0.058(2) Uani 1 1 d . . . . .
C109 C 0.4143(4) 0.0523(5) 0.2079(3) 0.061(2) Uani 1 1 d . . . . .
C110 C 0.3871(4) -0.0120(5) 0.1714(4) 0.070(2) Uani 1 1 d . . . . .
H110 H 0.345755 -0.027064 0.163551 0.084 Uiso 1 1 calc R . . . .
C111 C 0.4217(5) -0.0542(6) 0.1464(4) 0.082(3) Uani 1 1 d . . . . .
H111 H 0.404432 -0.099411 0.120925 0.099 Uiso 1 1 calc R . . . .
C112 C 0.4813(5) -0.0309(7) 0.1585(4) 0.083(3) Uani 1 1 d . . . . .
H112 H 0.506017 -0.059969 0.142102 0.099 Uiso 1 1 calc R . . . .
C113 C 0.5042(4) 0.0354(6) 0.1948(4) 0.070(2) Uani 1 1 d . . . . .
H113 H 0.545117 0.052497 0.202458 0.084 Uiso 1 1 calc R . . . .
B1 B 0.5417(6) 0.8040(7) 0.0835(4) 0.076(3) Uani 1 1 d . . . . .
F11 F 0.4897(3) 0.7999(3) 0.0930(3) 0.1047(19) Uani 1 1 d . . . . .
F12 F 0.5316(5) 0.8071(5) 0.0296(3) 0.188(4) Uani 1 1 d . . . . .
F13 F 0.5787(2) 0.7321(3) 0.10573(19) 0.0781(14) Uani 1 1 d . . . . .
F14 F 0.5720(3) 0.8781(3) 0.1081(3) 0.115(2) Uani 1 1 d . . . . .
B2 B 0.7911(5) 0.9190(9) 0.3672(5) 0.078(3) Uani 1 1 d . . . . .
F21 F 0.7470(2) 0.9196(3) 0.38927(19) 0.0812(14) Uani 1 1 d . . . . .
F22 F 0.8394(3) 0.8745(4) 0.3988(4) 0.158(3) Uani 1 1 d . . . . .
F23 F 0.7690(3) 0.8761(5) 0.3180(3) 0.159(3) Uani 1 1 d . . . . .
F24 F 0.8085(2) 1.0016(4) 0.3614(2) 0.0870(15) Uani 1 1 d . . . . .
B3 B 0.2137(5) 0.9315(7) 0.1313(4) 0.063(3) Uani 1 1 d . . . . .
F31 F 0.1670(3) 0.8736(3) 0.11599(19) 0.0956(17) Uani 1 1 d . . . . .
F32 F 0.2506(2) 0.9140(3) 0.18480(19) 0.0718(13) Uani 1 1 d . . . . .
F33 F 0.2465(2) 0.9266(3) 0.09727(19) 0.0741(13) Uani 1 1 d . . . . .
F34 F 0.1912(2) 1.0150(3) 0.13012(19) 0.0825(14) Uani 1 1 d . . . . .
B0AA B 0.5505(5) 0.8063(7) 0.5131(4) 0.063(3) Uani 1 1 d . . . . .
F5 F 0.4994(3) 0.8540(4) 0.4822(3) 0.121(2) Uani 1 1 d . . . . .
F6 F 0.5307(3) 0.7248(4) 0.5147(2) 0.0992(17) Uani 1 1 d . . . . .
F1 F 0.5726(2) 0.8407(3) 0.5644(2) 0.0882(15) Uani 1 1 d . . . . .
F2 F 0.5906(3) 0.8101(3) 0.4872(2) 0.0961(17) Uani 1 1 d . . . . .
C0AA C 0.7224(6) 0.6113(9) 0.3638(5) 0.121(4) Uani 1 1 d . . . . .
H0AA H 0.731836 0.588443 0.334147 0.145 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6087(7) 0.4097(10) 0.3621(6) 0.082(8) Uani 0.089(5) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.950(6) . ?
Fe1 N3 1.847(7) . ?
Fe1 N4 1.959(7) . ?
Fe1 N32 1.952(6) . ?
Fe1 N35 1.872(6) . ?
Fe1 N36 1.938(7) . ?
Fe2 N12 1.949(6) . ?
Fe2 N15 1.874(6) . ?
Fe2 N16 1.955(6) . ?
Fe2 N21 1.942(6) . ?
Fe2 N23 1.876(6) . ?
Fe2 N24 1.945(7) . ?
N1 N2 1.346(9) . ?
N1 C2 1.343(9) . ?
N2 C3 1.351(9) . ?
N3 C4 1.364(10) . ?
N3 C8 1.372(10) . ?
N4 C9 1.369(10) . ?
N4 C13 1.341(10) . ?
N5 C14 1.345(9) . ?
N5 C18 1.339(10) . ?
N6 C19 1.340(9) . ?
N6 C23 1.340(10) . ?
N11 N12 1.346(8) . ?
N11 C32 1.352(9) . ?
N12 C33 1.350(8) . ?
N13 C34 1.364(10) . ?
N13 C38 1.347(10) . ?
N14 C39 1.327(11) . ?
N14 C43 1.325(11) . ?
N15 C44 1.353(9) . ?
N15 C48 1.356(9) . ?
N16 C49 1.356(10) . ?
N16 C53 1.342(10) . ?
N21 N22 1.341(8) . ?
N21 C62 1.351(9) . ?
N22 C63 1.324(10) . ?
N22 Fe3 1.982(16) . ?
N23 C64 1.361(9) . ?
N23 C68 1.331(10) . ?
N24 C69 1.356(10) . ?
N24 C73 1.362(9) . ?
N25 C74 1.338(10) . ?
N25 C78 1.379(11) . ?
N25 Fe3 1.753(16) . ?
N26 C79 1.328(11) . ?
N26 C83 1.324(12) . ?
N31 N32 1.344(8) . ?
N31 C92 1.341(10) . ?
N31 Fe3 1.917(17) . ?
N32 C93 1.337(9) . ?
N33 C94 1.326(10) . ?
N33 C98 1.351(10) . ?
N33 Fe3 1.746(16) . ?
N35 C104 1.358(10) . ?
N35 C108 1.359(10) . ?
N36 C109 1.350(10) . ?
N36 C113 1.317(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(11) . ?
C1 C3 1.351(11) . ?
C2 C4 1.461(12) . ?
C3 C14 1.459(12) . ?
C4 C5 1.378(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.346(11) . ?
C8 C9 1.450(12) . ?
C9 C10 1.378(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(11) . ?
C18 C19 1.471(11) . ?
C19 C20 1.390(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(12) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.359(10) . ?
C31 C33 1.371(10) . ?
C32 C34 1.446(11) . ?
C33 C44 1.436(11) . ?
C34 C35 1.365(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.421(11) . ?
C38 C39 1.479(12) . ?
C39 C40 1.380(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.355(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.360(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.362(10) . ?
C48 C49 1.477(11) . ?
C49 C50 1.382(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.361(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.361(12) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.377(11) . ?
C61 C63 1.361(11) . ?
C62 C64 1.431(11) . ?
C63 C74 1.467(12) . ?
C63 Fe3 2.502(18) . ?
C64 C65 1.401(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.378(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.370(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.369(10) . ?
C68 C69 1.457(11) . ?
C69 C70 1.363(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.379(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.391(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.353(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.358(11) . ?
C74 Fe3 2.378(17) . ?
C75 H75 0.9500 . ?
C75 C76 1.405(13) . ?
C76 H76 0.9500 . ?
C76 C77 1.333(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.381(12) . ?
C78 C79 1.464(13) . ?
C79 C80 1.385(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.361(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.354(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.357(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.376(11) . ?
C91 C93 1.386(10) . ?
C92 C94 1.478(12) . ?
C92 Fe3 2.390(18) . ?
C93 C104 1.444(11) . ?
C94 C95 1.349(11) . ?
C94 Fe3 2.323(17) . ?
C95 H95 0.9500 . ?
C95 C96 1.391(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.363(12) . ?
C97 H97 0.9500 . ?
C97 C98 1.365(11) . ?
C98 C99A 1.481(12) . ?
C99A N34A 1.332(11) . ?
C99A C10B 1.370(12) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.346(13) . ?
C11A C10B 1.356(13) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.357(13) . ?
N34A C0AA 1.313(12) . ?
C10B H10B 0.9500 . ?
C104 C105 1.375(11) . ?
C105 H105 0.9500 . ?
C105 C106 1.373(11) . ?
C106 H106 0.9500 . ?
C106 C107 1.394(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.373(11) . ?
C108 C109 1.470(11) . ?
C109 C110 1.368(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.375(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.373(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.368(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.337(13) . ?
B1 F12 1.349(12) . ?
B1 F13 1.401(12) . ?
B1 F14 1.377(12) . ?
B2 F21 1.358(11) . ?
B2 F22 1.335(13) . ?
B2 F23 1.377(12) . ?
B2 F24 1.358(12) . ?
B3 F31 1.358(10) . ?
B3 F32 1.392(11) . ?
B3 F33 1.374(10) . ?
B3 F34 1.384(11) . ?
B0AA F5 1.396(12) . ?
B0AA F6 1.341(10) . ?
B0AA F1 1.366(11) . ?
B0AA F2 1.349(11) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 160.5(3) . . ?
N1 Fe1 N32 94.2(3) . . ?
N3 Fe1 N1 79.6(3) . . ?
N3 Fe1 N4 80.9(3) . . ?
N3 Fe1 N32 102.7(3) . . ?
N3 Fe1 N35 176.0(3) . . ?
N3 Fe1 N36 97.4(3) . . ?
N32 Fe1 N4 90.2(3) . . ?
N35 Fe1 N1 103.4(3) . . ?
N35 Fe1 N4 96.1(3) . . ?
N35 Fe1 N32 79.8(3) . . ?
N35 Fe1 N36 80.1(3) . . ?
N36 Fe1 N1 88.6(3) . . ?
N36 Fe1 N4 93.8(3) . . ?
N36 Fe1 N32 159.9(3) . . ?
N12 Fe2 N16 160.7(3) . . ?
N15 Fe2 N12 80.0(3) . . ?
N15 Fe2 N16 80.7(3) . . ?
N15 Fe2 N21 101.9(3) . . ?
N15 Fe2 N23 177.3(3) . . ?
N15 Fe2 N24 97.5(3) . . ?
N21 Fe2 N12 95.0(3) . . ?
N21 Fe2 N16 90.1(3) . . ?
N21 Fe2 N24 160.6(3) . . ?
N23 Fe2 N12 101.7(3) . . ?
N23 Fe2 N16 97.6(3) . . ?
N23 Fe2 N21 80.1(3) . . ?
N23 Fe2 N24 80.5(3) . . ?
N24 Fe2 N12 88.8(2) . . ?
N24 Fe2 N16 92.6(3) . . ?
N2 N1 Fe1 137.5(6) . . ?
C2 N1 Fe1 116.0(6) . . ?
C2 N1 N2 106.2(6) . . ?
N1 N2 C3 109.4(7) . . ?
C4 N3 Fe1 122.0(6) . . ?
C4 N3 C8 117.8(7) . . ?
C8 N3 Fe1 119.9(6) . . ?
C9 N4 Fe1 115.4(6) . . ?
C13 N4 Fe1 125.5(6) . . ?
C13 N4 C9 119.0(7) . . ?
C18 N5 C14 119.3(7) . . ?
C19 N6 C23 118.1(7) . . ?
N12 N11 C32 109.1(6) . . ?
N11 N12 Fe2 138.1(5) . . ?
N11 N12 C33 106.1(6) . . ?
C33 N12 Fe2 115.3(5) . . ?
C38 N13 C34 120.4(7) . . ?
C43 N14 C39 117.6(8) . . ?
C44 N15 Fe2 119.8(5) . . ?
C44 N15 C48 119.2(6) . . ?
C48 N15 Fe2 120.6(5) . . ?
C49 N16 Fe2 115.1(6) . . ?
C53 N16 Fe2 126.8(6) . . ?
C53 N16 C49 118.0(7) . . ?
N22 N21 Fe2 139.1(5) . . ?
N22 N21 C62 105.7(6) . . ?
C62 N21 Fe2 115.1(6) . . ?
N21 N22 Fe3 149.9(7) . . ?
C63 N22 N21 110.1(6) . . ?
C63 N22 Fe3 96.3(7) . . ?
C64 N23 Fe2 119.9(6) . . ?
C68 N23 Fe2 119.8(6) . . ?
C68 N23 C64 120.2(7) . . ?
C69 N24 Fe2 115.4(6) . . ?
C69 N24 C73 117.5(7) . . ?
C73 N24 Fe2 127.0(6) . . ?
C74 N25 C78 119.2(8) . . ?
C74 N25 Fe3 99.7(8) . . ?
C78 N25 Fe3 129.7(8) . . ?
C83 N26 C79 117.9(9) . . ?
N32 N31 Fe3 155.8(7) . . ?
C92 N31 N32 110.2(7) . . ?
C92 N31 Fe3 92.7(7) . . ?
N31 N32 Fe1 136.9(6) . . ?
C93 N32 Fe1 116.4(6) . . ?
C93 N32 N31 106.1(6) . . ?
C94 N33 C98 116.6(7) . . ?
C94 N33 Fe3 97.3(8) . . ?
C98 N33 Fe3 132.1(8) . . ?
C104 N35 Fe1 118.9(6) . . ?
C104 N35 C108 120.7(7) . . ?
C108 N35 Fe1 120.0(6) . . ?
C109 N36 Fe1 117.2(6) . . ?
C113 N36 Fe1 125.5(6) . . ?
C113 N36 C109 117.2(7) . . ?
C2 C1 H1 127.3 . . ?
C3 C1 H1 127.3 . . ?
C3 C1 C2 105.5(7) . . ?
N1 C2 C1 110.3(8) . . ?
N1 C2 C4 113.7(7) . . ?
C1 C2 C4 136.0(8) . . ?
N2 C3 C1 108.6(7) . . ?
N2 C3 C14 117.9(8) . . ?
C1 C3 C14 133.5(8) . . ?
N3 C4 C2 108.4(7) . . ?
N3 C4 C5 122.3(8) . . ?
C5 C4 C2 129.3(9) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(8) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(9) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(9) . . ?
C8 C7 H7 119.9 . . ?
N3 C8 C9 111.3(8) . . ?
C7 C8 N3 121.6(8) . . ?
C7 C8 C9 127.1(9) . . ?
N4 C9 C8 112.4(8) . . ?
N4 C9 C10 121.0(8) . . ?
C10 C9 C8 126.5(9) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(9) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(9) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.3(9) . . ?
C13 C12 H12 120.9 . . ?
N4 C13 C12 121.9(9) . . ?
N4 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
N5 C14 C3 117.9(7) . . ?
N5 C14 C15 121.5(8) . . ?
C15 C14 C3 120.5(8) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(8) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(8) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(8) . . ?
C18 C17 H17 120.3 . . ?
N5 C18 C17 121.1(8) . . ?
N5 C18 C19 116.9(7) . . ?
C17 C18 C19 122.0(8) . . ?
N6 C19 C18 116.7(8) . . ?
N6 C19 C20 121.7(7) . . ?
C20 C19 C18 121.6(8) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.7(8) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(8) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 121.1 . . ?
C21 C22 C23 117.7(8) . . ?
C23 C22 H22 121.1 . . ?
N6 C23 C22 123.5(8) . . ?
N6 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C32 C31 H31 127.6 . . ?
C32 C31 C33 104.7(7) . . ?
C33 C31 H31 127.6 . . ?
N11 C32 C31 109.2(7) . . ?
N11 C32 C34 120.6(8) . . ?
C31 C32 C34 130.1(8) . . ?
N12 C33 C31 110.8(7) . . ?
N12 C33 C44 113.9(7) . . ?
C31 C33 C44 135.2(7) . . ?
N13 C34 C32 117.4(8) . . ?
N13 C34 C35 120.7(8) . . ?
C35 C34 C32 121.8(8) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(8) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(8) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(8) . . ?
C38 C37 H37 120.1 . . ?
N13 C38 C37 119.2(8) . . ?
N13 C38 C39 118.9(8) . . ?
C37 C38 C39 121.8(9) . . ?
N14 C39 C38 114.6(9) . . ?
N14 C39 C40 122.4(8) . . ?
C40 C39 C38 122.9(9) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 C39 117.9(8) . . ?
C41 C40 H40 121.1 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(8) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 121.1 . . ?
C41 C42 C43 117.7(8) . . ?
C43 C42 H42 121.1 . . ?
N14 C43 C42 124.1(9) . . ?
N14 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
N15 C44 C33 110.5(6) . . ?
N15 C44 C45 120.2(7) . . ?
C45 C44 C33 129.3(8) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(7) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(8) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 121.0 . . ?
C48 C47 C46 118.0(8) . . ?
C48 C47 H47 121.0 . . ?
N15 C48 C47 122.7(7) . . ?
N15 C48 C49 109.5(7) . . ?
C47 C48 C49 127.8(8) . . ?
N16 C49 C48 113.9(8) . . ?
N16 C49 C50 121.8(7) . . ?
C50 C49 C48 124.3(8) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.9(8) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 121.1 . . ?
C50 C51 C52 117.8(9) . . ?
C52 C51 H51 121.1 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(8) . . ?
C53 C52 H52 119.7 . . ?
N16 C53 C52 121.8(8) . . ?
N16 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C62 C61 H61 127.9 . . ?
C63 C61 H61 127.9 . . ?
C63 C61 C62 104.3(7) . . ?
N21 C62 C61 110.4(7) . . ?
N21 C62 C64 114.7(8) . . ?
C61 C62 C64 135.0(8) . . ?
N22 C63 C61 109.5(7) . . ?
N22 C63 C74 118.5(9) . . ?
N22 C63 Fe3 52.0(6) . . ?
C61 C63 C74 131.9(9) . . ?
C61 C63 Fe3 156.8(7) . . ?
C74 C63 Fe3 67.9(6) . . ?
N23 C64 C62 109.8(7) . . ?
N23 C64 C65 119.4(8) . . ?
C65 C64 C62 130.7(8) . . ?
C64 C65 H65 120.8 . . ?
C66 C65 C64 118.3(8) . . ?
C66 C65 H65 120.8 . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.7(8) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 121.4 . . ?
C68 C67 C66 117.2(8) . . ?
C68 C67 H67 121.4 . . ?
N23 C68 C67 123.1(8) . . ?
N23 C68 C69 111.3(7) . . ?
C67 C68 C69 125.6(9) . . ?
N24 C69 C68 112.9(8) . . ?
N24 C69 C70 121.0(8) . . ?
C70 C69 C68 126.1(9) . . ?
C69 C70 H70 119.0 . . ?
C69 C70 C71 122.0(8) . . ?
C71 C70 H70 119.0 . . ?
C70 C71 H71 121.7 . . ?
C70 C71 C72 116.6(9) . . ?
C72 C71 H71 121.7 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.1(8) . . ?
C73 C72 H72 120.0 . . ?
N24 C73 H73 118.5 . . ?
C72 C73 N24 122.9(8) . . ?
C72 C73 H73 118.5 . . ?
N25 C74 C63 118.1(8) . . ?
N25 C74 C75 122.4(9) . . ?
N25 C74 Fe3 46.6(6) . . ?
C63 C74 Fe3 77.2(6) . . ?
C75 C74 C63 119.6(9) . . ?
C75 C74 Fe3 154.0(8) . . ?
C74 C75 H75 120.6 . . ?
C74 C75 C76 118.8(9) . . ?
C76 C75 H75 120.6 . . ?
C75 C76 H76 120.7 . . ?
C77 C76 C75 118.6(9) . . ?
C77 C76 H76 120.7 . . ?
C76 C77 H77 119.0 . . ?
C76 C77 C78 122.1(9) . . ?
C78 C77 H77 119.0 . . ?
N25 C78 C77 118.8(9) . . ?
N25 C78 C79 116.4(9) . . ?
C77 C78 C79 124.7(10) . . ?
N26 C79 C78 115.5(9) . . ?
N26 C79 C80 121.2(9) . . ?
C80 C79 C78 123.3(10) . . ?
C79 C80 H80 120.4 . . ?
C81 C80 C79 119.2(9) . . ?
C81 C80 H80 120.4 . . ?
C80 C81 H81 120.2 . . ?
C82 C81 C80 119.6(9) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 120.9 . . ?
C81 C82 C83 118.1(10) . . ?
C83 C82 H82 120.9 . . ?
N26 C83 C82 124.0(11) . . ?
N26 C83 H83 118.0 . . ?
C82 C83 H83 118.0 . . ?
C92 C91 H91 127.9 . . ?
C92 C91 C93 104.2(7) . . ?
C93 C91 H91 127.9 . . ?
N31 C92 C91 108.5(7) . . ?
N31 C92 C94 121.6(8) . . ?
N31 C92 Fe3 53.3(6) . . ?
C91 C92 C94 129.7(8) . . ?
C91 C92 Fe3 160.7(7) . . ?
C94 C92 Fe3 69.2(6) . . ?
N32 C93 C91 110.9(7) . . ?
N32 C93 C104 112.4(8) . . ?
C91 C93 C104 136.7(9) . . ?
N33 C94 C92 116.1(8) . . ?
N33 C94 C95 125.8(8) . . ?
N33 C94 Fe3 48.2(6) . . ?
C92 C94 Fe3 74.2(6) . . ?
C95 C94 C92 118.0(9) . . ?
C95 C94 Fe3 150.9(8) . . ?
C94 C95 H95 121.5 . . ?
C94 C95 C96 117.0(8) . . ?
C96 C95 H95 121.5 . . ?
C95 C96 H96 120.8 . . ?
C97 C96 C95 118.4(9) . . ?
C97 C96 H96 120.8 . . ?
C96 C97 H97 119.6 . . ?
C96 C97 C98 120.7(9) . . ?
C98 C97 H97 119.6 . . ?
N33 C98 C97 121.2(8) . . ?
N33 C98 C99A 116.9(8) . . ?
C97 C98 C99A 121.8(9) . . ?
N34A C99A C98 116.8(9) . . ?
N34A C99A C10B 119.9(8) . . ?
C10B C99A C98 123.2(9) . . ?
C12A C11A H11A 119.5 . . ?
C12A C11A C10B 121.1(10) . . ?
C10B C11A H11A 119.5 . . ?
C11A C12A H12A 121.6 . . ?
C11A C12A C0AA 116.8(9) . . ?
C0AA C12A H12A 121.6 . . ?
C0AA N34A C99A 119.3(8) . . ?
C99A C10B H10B 120.5 . . ?
C11A C10B C99A 119.1(9) . . ?
C11A C10B H10B 120.5 . . ?
N35 C104 C93 111.6(7) . . ?
N35 C104 C105 120.9(8) . . ?
C105 C104 C93 127.4(8) . . ?
C104 C105 H105 120.7 . . ?
C106 C105 C104 118.6(8) . . ?
C106 C105 H105 120.7 . . ?
C105 C106 H106 119.7 . . ?
C105 C106 C107 120.6(8) . . ?
C107 C106 H106 119.7 . . ?
C106 C107 H107 120.6 . . ?
C108 C107 C106 118.9(8) . . ?
C108 C107 H107 120.6 . . ?
N35 C108 C107 120.2(7) . . ?
N35 C108 C109 110.5(8) . . ?
C107 C108 C109 129.2(9) . . ?
N36 C109 C108 111.9(8) . . ?
N36 C109 C110 123.3(8) . . ?
C110 C109 C108 124.7(9) . . ?
C109 C110 H110 121.2 . . ?
C109 C110 C111 117.7(9) . . ?
C111 C110 H110 121.2 . . ?
C110 C111 H111 120.1 . . ?
C112 C111 C110 119.8(9) . . ?
C112 C111 H111 120.1 . . ?
C111 C112 H112 120.9 . . ?
C113 C112 C111 118.3(9) . . ?
C113 C112 H112 120.9 . . ?
N36 C113 C112 123.7(9) . . ?
N36 C113 H113 118.2 . . ?
C112 C113 H113 118.2 . . ?
F11 B1 F12 111.5(11) . . ?
F11 B1 F13 111.2(8) . . ?
F11 B1 F14 107.9(8) . . ?
F12 B1 F13 108.5(8) . . ?
F12 B1 F14 109.5(9) . . ?
F14 B1 F13 108.2(9) . . ?
F21 B2 F23 108.1(9) . . ?
F22 B2 F21 110.6(10) . . ?
F22 B2 F23 107.1(10) . . ?
F22 B2 F24 108.9(9) . . ?
F24 B2 F21 110.4(9) . . ?
F24 B2 F23 111.7(10) . . ?
F31 B3 F32 108.8(7) . . ?
F31 B3 F33 110.8(8) . . ?
F31 B3 F34 109.6(8) . . ?
F33 B3 F32 110.6(8) . . ?
F33 B3 F34 109.6(7) . . ?
F34 B3 F32 107.4(8) . . ?
F6 B0AA F5 105.7(8) . . ?
F6 B0AA F1 110.2(8) . . ?
F6 B0AA F2 111.6(8) . . ?
F1 B0AA F5 108.7(8) . . ?
F2 B0AA F5 107.3(8) . . ?
F2 B0AA F1 113.0(8) . . ?
C12A C0AA H0AA 118.2 . . ?
N34A C0AA C12A 123.7(9) . . ?
N34A C0AA H0AA 118.2 . . ?
N25 Fe3 N22 97.9(7) . . ?
N25 Fe3 N31 102.7(8) . . ?
N31 Fe3 N22 102.0(7) . . ?
N33 Fe3 N22 101.5(8) . . ?
N33 Fe3 N25 144.4(10) . . ?
N33 Fe3 N31 102.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -169.8(6) . . . . ?
Fe1 N1 C2 C1 172.2(5) . . . . ?
Fe1 N1 C2 C4 -5.4(8) . . . . ?
Fe1 N3 C4 C2 1.4(9) . . . . ?
Fe1 N3 C4 C5 -176.3(6) . . . . ?
Fe1 N3 C8 C7 176.1(6) . . . . ?
Fe1 N3 C8 C9 -3.9(9) . . . . ?
Fe1 N4 C9 C8 0.5(8) . . . . ?
Fe1 N4 C9 C10 -177.3(6) . . . . ?
Fe1 N4 C13 C12 178.9(6) . . . . ?
Fe1 N32 C93 C91 169.8(5) . . . . ?
Fe1 N32 C93 C104 -8.1(8) . . . . ?
Fe1 N35 C104 C93 5.1(8) . . . . ?
Fe1 N35 C104 C105 -173.0(6) . . . . ?
Fe1 N35 C108 C107 173.8(6) . . . . ?
Fe1 N35 C108 C109 -4.7(8) . . . . ?
Fe1 N36 C109 C108 -3.4(8) . . . . ?
Fe1 N36 C109 C110 175.9(6) . . . . ?
Fe1 N36 C113 C112 -176.9(7) . . . . ?
Fe2 N12 C33 C31 171.9(5) . . . . ?
Fe2 N12 C33 C44 -6.0(8) . . . . ?
Fe2 N15 C44 C33 4.1(8) . . . . ?
Fe2 N15 C44 C45 -175.2(6) . . . . ?
Fe2 N15 C48 C47 175.9(6) . . . . ?
Fe2 N15 C48 C49 -2.7(9) . . . . ?
Fe2 N16 C49 C48 -4.6(9) . . . . ?
Fe2 N16 C49 C50 177.5(7) . . . . ?
Fe2 N16 C53 C52 -177.6(7) . . . . ?
Fe2 N21 N22 C63 -172.9(6) . . . . ?
Fe2 N21 N22 Fe3 37.4(17) . . . . ?
Fe2 N21 C62 C61 174.2(5) . . . . ?
Fe2 N21 C62 C64 -6.5(8) . . . . ?
Fe2 N23 C64 C62 2.5(8) . . . . ?
Fe2 N23 C64 C65 -179.0(5) . . . . ?
Fe2 N23 C68 C67 179.0(6) . . . . ?
Fe2 N23 C68 C69 -0.1(8) . . . . ?
Fe2 N24 C69 C68 -1.8(8) . . . . ?
Fe2 N24 C69 C70 176.7(6) . . . . ?
Fe2 N24 C73 C72 -176.1(6) . . . . ?
N1 Fe1 N3 C4 -3.4(6) . . . . ?
N1 Fe1 N3 C8 -176.5(6) . . . . ?
N1 Fe1 N35 C104 -99.3(5) . . . . ?
N1 Fe1 N35 C108 88.6(6) . . . . ?
N1 N2 C3 C1 -2.3(8) . . . . ?
N1 N2 C3 C14 178.7(6) . . . . ?
N1 C2 C4 N3 2.7(9) . . . . ?
N1 C2 C4 C5 -179.8(8) . . . . ?
N2 N1 C2 C1 -2.2(8) . . . . ?
N2 N1 C2 C4 -179.8(6) . . . . ?
N2 C3 C14 N5 38.0(10) . . . . ?
N2 C3 C14 C15 -139.4(7) . . . . ?
N3 C4 C5 C6 2.1(12) . . . . ?
N3 C8 C9 N4 1.9(10) . . . . ?
N3 C8 C9 C10 179.6(8) . . . . ?
N4 Fe1 N3 C4 176.5(6) . . . . ?
N4 Fe1 N3 C8 3.3(6) . . . . ?
N4 Fe1 N35 C104 81.7(5) . . . . ?
N4 Fe1 N35 C108 -90.4(6) . . . . ?
N4 C9 C10 C11 -2.8(12) . . . . ?
N5 C14 C15 C16 -2.2(11) . . . . ?
N5 C18 C19 N6 -17.1(10) . . . . ?
N5 C18 C19 C20 164.9(7) . . . . ?
N6 C19 C20 C21 -2.4(12) . . . . ?
N11 N12 C33 C31 -1.2(8) . . . . ?
N11 N12 C33 C44 -179.1(6) . . . . ?
N11 C32 C34 N13 32.5(10) . . . . ?
N11 C32 C34 C35 -148.2(7) . . . . ?
N12 Fe2 N15 C44 -5.8(5) . . . . ?
N12 Fe2 N15 C48 -178.6(6) . . . . ?
N12 Fe2 N23 C64 -97.8(5) . . . . ?
N12 Fe2 N23 C68 86.1(6) . . . . ?
N12 N11 C32 C31 0.3(8) . . . . ?
N12 N11 C32 C34 177.5(6) . . . . ?
N12 C33 C44 N15 1.4(9) . . . . ?
N12 C33 C44 C45 -179.3(8) . . . . ?
N13 C34 C35 C36 -0.7(12) . . . . ?
N13 C38 C39 N14 -1.8(11) . . . . ?
N13 C38 C39 C40 -179.1(7) . . . . ?
N14 C39 C40 C41 0.5(13) . . . . ?
N15 C44 C45 C46 0.6(12) . . . . ?
N15 C48 C49 N16 4.7(10) . . . . ?
N15 C48 C49 C50 -177.6(8) . . . . ?
N16 Fe2 N15 C44 173.1(6) . . . . ?
N16 Fe2 N15 C48 0.3(6) . . . . ?
N16 Fe2 N23 C64 84.0(6) . . . . ?
N16 Fe2 N23 C68 -92.1(6) . . . . ?
N16 C49 C50 C51 -0.9(14) . . . . ?
N21 Fe2 N15 C44 -98.8(6) . . . . ?
N21 Fe2 N15 C48 88.4(6) . . . . ?
N21 Fe2 N23 C64 -4.7(5) . . . . ?
N21 Fe2 N23 C68 179.2(6) . . . . ?
N21 N22 C63 C61 -1.3(9) . . . . ?
N21 N22 C63 C74 -180.0(7) . . . . ?
N21 N22 C63 Fe3 -165.3(8) . . . . ?
N21 C62 C64 N23 2.7(9) . . . . ?
N21 C62 C64 C65 -175.6(7) . . . . ?
N22 N21 C62 C61 -2.3(8) . . . . ?
N22 N21 C62 C64 177.1(6) . . . . ?
N22 C63 C74 N25 35.6(11) . . . . ?
N22 C63 C74 C75 -146.2(8) . . . . ?
N22 C63 C74 Fe3 12.4(8) . . . . ?
N23 C64 C65 C66 2.2(11) . . . . ?
N23 C68 C69 N24 1.2(9) . . . . ?
N23 C68 C69 C70 -177.2(7) . . . . ?
N24 Fe2 N15 C44 81.6(6) . . . . ?
N24 Fe2 N15 C48 -91.1(6) . . . . ?
N24 Fe2 N23 C64 175.4(6) . . . . ?
N24 Fe2 N23 C68 -0.7(5) . . . . ?
N24 C69 C70 C71 -0.6(12) . . . . ?
N25 C74 C75 C76 -3.5(13) . . . . ?
N25 C78 C79 N26 -1.1(12) . . . . ?
N25 C78 C79 C80 -178.4(8) . . . . ?
N26 C79 C80 C81 2.6(14) . . . . ?
N31 N32 C93 C91 -2.8(8) . . . . ?
N31 N32 C93 C104 179.2(6) . . . . ?
N31 C92 C94 N33 34.9(11) . . . . ?
N31 C92 C94 C95 -141.1(8) . . . . ?
N31 C92 C94 Fe3 10.3(7) . . . . ?
N32 Fe1 N3 C4 -95.4(6) . . . . ?
N32 Fe1 N3 C8 91.4(6) . . . . ?
N32 Fe1 N35 C104 -7.4(5) . . . . ?
N32 Fe1 N35 C108 -179.4(6) . . . . ?
N32 N31 C92 C91 0.5(8) . . . . ?
N32 N31 C92 C94 175.8(6) . . . . ?
N32 N31 C92 Fe3 -172.2(8) . . . . ?
N32 C93 C104 N35 2.2(9) . . . . ?
N32 C93 C104 C105 -179.9(7) . . . . ?
N33 C94 C95 C96 4.2(14) . . . . ?
N33 C98 C99A N34A -20.6(12) . . . . ?
N33 C98 C99A C10B 163.0(9) . . . . ?
N35 C104 C105 C106 -0.9(11) . . . . ?
N35 C108 C109 N36 5.0(9) . . . . ?
N35 C108 C109 C110 -174.3(7) . . . . ?
N36 Fe1 N3 C4 83.8(6) . . . . ?
N36 Fe1 N3 C8 -89.4(6) . . . . ?
N36 Fe1 N35 C104 174.5(6) . . . . ?
N36 Fe1 N35 C108 2.4(5) . . . . ?
N36 C109 C110 C111 1.0(12) . . . . ?
C1 C2 C4 N3 -174.1(8) . . . . ?
C1 C2 C4 C5 3.4(16) . . . . ?
C1 C3 C14 N5 -140.7(9) . . . . ?
C1 C3 C14 C15 41.8(13) . . . . ?
C2 N1 N2 C3 2.7(8) . . . . ?
C2 C1 C3 N2 0.9(9) . . . . ?
C2 C1 C3 C14 179.7(8) . . . . ?
C2 C4 C5 C6 -175.1(8) . . . . ?
C3 C1 C2 N1 0.8(9) . . . . ?
C3 C1 C2 C4 177.7(9) . . . . ?
C3 C14 C15 C16 175.1(7) . . . . ?
C4 N3 C8 C7 2.6(11) . . . . ?
C4 N3 C8 C9 -177.3(7) . . . . ?
C4 C5 C6 C7 -0.7(12) . . . . ?
C5 C6 C7 C8 0.4(13) . . . . ?
C6 C7 C8 N3 -1.3(13) . . . . ?
C6 C7 C8 C9 178.6(8) . . . . ?
C7 C8 C9 N4 -178.0(8) . . . . ?
C7 C8 C9 C10 -0.3(14) . . . . ?
C8 N3 C4 C2 174.7(6) . . . . ?
C8 N3 C4 C5 -3.1(11) . . . . ?
C8 C9 C10 C11 179.7(8) . . . . ?
C9 N4 C13 C12 -0.8(12) . . . . ?
C9 C10 C11 C12 1.6(13) . . . . ?
C10 C11 C12 C13 0.0(13) . . . . ?
C11 C12 C13 N4 -0.4(13) . . . . ?
C13 N4 C9 C8 -179.8(7) . . . . ?
C13 N4 C9 C10 2.4(11) . . . . ?
C14 N5 C18 C17 -1.7(11) . . . . ?
C14 N5 C18 C19 177.2(6) . . . . ?
C14 C15 C16 C17 1.7(12) . . . . ?
C15 C16 C17 C18 -1.2(12) . . . . ?
C16 C17 C18 N5 1.2(11) . . . . ?
C16 C17 C18 C19 -177.7(7) . . . . ?
C17 C18 C19 N6 161.8(7) . . . . ?
C17 C18 C19 C20 -16.2(11) . . . . ?
C18 N5 C14 C3 -175.2(7) . . . . ?
C18 N5 C14 C15 2.2(11) . . . . ?
C18 C19 C20 C21 175.5(7) . . . . ?
C19 N6 C23 C22 -0.7(12) . . . . ?
C19 C20 C21 C22 0.4(12) . . . . ?
C20 C21 C22 C23 1.4(12) . . . . ?
C21 C22 C23 N6 -1.3(13) . . . . ?
C23 N6 C19 C18 -175.5(7) . . . . ?
C23 N6 C19 C20 2.6(11) . . . . ?
C31 C32 C34 N13 -150.9(8) . . . . ?
C31 C32 C34 C35 28.4(13) . . . . ?
C31 C33 C44 N15 -175.8(8) . . . . ?
C31 C33 C44 C45 3.4(15) . . . . ?
C32 N11 N12 Fe2 -170.1(6) . . . . ?
C32 N11 N12 C33 0.6(7) . . . . ?
C32 C31 C33 N12 1.4(9) . . . . ?
C32 C31 C33 C44 178.7(8) . . . . ?
C32 C34 C35 C36 179.9(7) . . . . ?
C33 C31 C32 N11 -1.0(9) . . . . ?
C33 C31 C32 C34 -177.9(8) . . . . ?
C33 C44 C45 C46 -178.5(8) . . . . ?
C34 N13 C38 C37 -1.5(10) . . . . ?
C34 N13 C38 C39 176.1(7) . . . . ?
C34 C35 C36 C37 -0.4(12) . . . . ?
C35 C36 C37 C38 0.6(12) . . . . ?
C36 C37 C38 N13 0.4(11) . . . . ?
C36 C37 C38 C39 -177.2(7) . . . . ?
C37 C38 C39 N14 175.7(7) . . . . ?
C37 C38 C39 C40 -1.5(12) . . . . ?
C38 N13 C34 C32 -178.9(7) . . . . ?
C38 N13 C34 C35 1.7(11) . . . . ?
C38 C39 C40 C41 177.6(8) . . . . ?
C39 N14 C43 C42 1.0(14) . . . . ?
C39 C40 C41 C42 0.2(13) . . . . ?
C40 C41 C42 C43 -0.2(13) . . . . ?
C41 C42 C43 N14 -0.4(15) . . . . ?
C43 N14 C39 C38 -178.4(8) . . . . ?
C43 N14 C39 C40 -1.1(13) . . . . ?
C44 N15 C48 C47 3.1(11) . . . . ?
C44 N15 C48 C49 -175.5(7) . . . . ?
C44 C45 C46 C47 0.4(12) . . . . ?
C45 C46 C47 C48 0.3(12) . . . . ?
C46 C47 C48 N15 -2.1(12) . . . . ?
C46 C47 C48 C49 176.3(8) . . . . ?
C47 C48 C49 N16 -173.9(8) . . . . ?
C47 C48 C49 C50 3.8(14) . . . . ?
C48 N15 C44 C33 177.0(6) . . . . ?
C48 N15 C44 C45 -2.4(11) . . . . ?
C48 C49 C50 C51 -178.5(9) . . . . ?
C49 N16 C53 C52 -0.9(12) . . . . ?
C49 C50 C51 C52 1.7(14) . . . . ?
C50 C51 C52 C53 -2.1(15) . . . . ?
C51 C52 C53 N16 1.7(15) . . . . ?
C53 N16 C49 C48 178.3(7) . . . . ?
C53 N16 C49 C50 0.5(12) . . . . ?
C61 C62 C64 N23 -178.1(8) . . . . ?
C61 C62 C64 C65 3.6(15) . . . . ?
C61 C63 C74 N25 -142.7(9) . . . . ?
C61 C63 C74 C75 35.5(13) . . . . ?
C61 C63 C74 Fe3 -165.9(10) . . . . ?
C62 N21 N22 C63 2.2(8) . . . . ?
C62 N21 N22 Fe3 -147.6(12) . . . . ?
C62 C61 C63 N22 -0.1(9) . . . . ?
C62 C61 C63 C74 178.3(8) . . . . ?
C62 C61 C63 Fe3 33(2) . . . . ?
C62 C64 C65 C66 -179.6(8) . . . . ?
C63 C61 C62 N21 1.5(9) . . . . ?
C63 C61 C62 C64 -177.7(9) . . . . ?
C63 C74 C75 C76 178.4(8) . . . . ?
C64 N23 C68 C67 3.0(11) . . . . ?
C64 N23 C68 C69 -176.2(6) . . . . ?
C64 C65 C66 C67 -1.6(11) . . . . ?
C65 C66 C67 C68 1.5(11) . . . . ?
C66 C67 C68 N23 -2.2(11) . . . . ?
C66 C67 C68 C69 176.8(7) . . . . ?
C67 C68 C69 N24 -177.9(7) . . . . ?
C67 C68 C69 C70 3.7(13) . . . . ?
C68 N23 C64 C62 178.6(6) . . . . ?
C68 N23 C64 C65 -2.9(10) . . . . ?
C68 C69 C70 C71 177.7(7) . . . . ?
C69 N24 C73 C72 -0.4(11) . . . . ?
C69 C70 C71 C72 0.4(12) . . . . ?
C70 C71 C72 C73 -0.3(12) . . . . ?
C71 C72 C73 N24 0.3(12) . . . . ?
C73 N24 C69 C68 -177.9(6) . . . . ?
C73 N24 C69 C70 0.5(11) . . . . ?
C74 N25 C78 C77 -1.5(12) . . . . ?
C74 N25 C78 C79 179.9(7) . . . . ?
C74 N25 Fe3 N22 18.9(8) . . . . ?
C74 N25 Fe3 N31 123.1(7) . . . . ?
C74 N25 Fe3 N33 -103.7(18) . . . . ?
C74 C75 C76 C77 2.2(13) . . . . ?
C75 C76 C77 C78 -0.8(14) . . . . ?
C76 C77 C78 N25 0.4(13) . . . . ?
C76 C77 C78 C79 178.8(9) . . . . ?
C77 C78 C79 N26 -179.5(9) . . . . ?
C77 C78 C79 C80 3.1(14) . . . . ?
C78 N25 C74 C63 -178.7(7) . . . . ?
C78 N25 C74 C75 3.1(12) . . . . ?
C78 N25 C74 Fe3 -146.9(10) . . . . ?
C78 N25 Fe3 N22 160.6(8) . . . . ?
C78 N25 Fe3 N31 -95.2(11) . . . . ?
C78 N25 Fe3 N33 38(2) . . . . ?
C78 C79 C80 C81 179.8(8) . . . . ?
C79 N26 C83 C82 -1.3(17) . . . . ?
C79 C80 C81 C82 -1.8(13) . . . . ?
C80 C81 C82 C83 -0.5(14) . . . . ?
C81 C82 C83 N26 2.1(17) . . . . ?
C83 N26 C79 C78 -178.5(9) . . . . ?
C83 N26 C79 C80 -1.1(15) . . . . ?
C91 C92 C94 N33 -151.0(8) . . . . ?
C91 C92 C94 C95 33.1(13) . . . . ?
C91 C92 C94 Fe3 -175.5(9) . . . . ?
C91 C93 C104 N35 -175.0(8) . . . . ?
C91 C93 C104 C105 2.9(15) . . . . ?
C92 N31 N32 Fe1 -169.0(5) . . . . ?
C92 N31 N32 C93 1.4(8) . . . . ?
C92 C91 C93 N32 3.1(8) . . . . ?
C92 C91 C93 C104 -179.6(8) . . . . ?
C92 C94 C95 C96 179.7(8) . . . . ?
C93 C91 C92 N31 -2.2(8) . . . . ?
C93 C91 C92 C94 -176.9(8) . . . . ?
C93 C91 C92 Fe3 16(2) . . . . ?
C93 C104 C105 C106 -178.7(7) . . . . ?
C94 N33 C98 C97 -0.4(12) . . . . ?
C94 N33 C98 C99A 178.9(7) . . . . ?
C94 N33 Fe3 N22 127.7(7) . . . . ?
C94 N33 Fe3 N25 -110.7(18) . . . . ?
C94 N33 Fe3 N31 22.7(8) . . . . ?
C94 C95 C96 C97 -3.9(14) . . . . ?
C95 C96 C97 C98 1.8(15) . . . . ?
C96 C97 C98 N33 0.4(14) . . . . ?
C96 C97 C98 C99A -178.9(9) . . . . ?
C97 C98 C99A N34A 158.7(9) . . . . ?
C97 C98 C99A C10B -17.7(14) . . . . ?
C98 N33 C94 C92 -177.7(7) . . . . ?
C98 N33 C94 C95 -2.1(13) . . . . ?
C98 N33 C94 Fe3 -145.2(10) . . . . ?
C98 N33 Fe3 N22 -95.8(10) . . . . ?
C98 N33 Fe3 N25 26(2) . . . . ?
C98 N33 Fe3 N31 159.2(8) . . . . ?
C98 C99A N34A C0AA 179.9(10) . . . . ?
C98 C99A C10B C11A 179.1(10) . . . . ?
C99A N34A C0AA C12A 2.1(19) . . . . ?
C11A C12A C0AA N34A 0(2) . . . . ?
C12A C11A C10B C99A -0.5(19) . . . . ?
N34A C99A C10B C11A 2.8(16) . . . . ?
C10B C99A N34A C0AA -3.6(16) . . . . ?
C10B C11A C12A C0AA -1.0(19) . . . . ?
C104 N35 C108 C107 1.9(11) . . . . ?
C104 N35 C108 C109 -176.7(6) . . . . ?
C104 C105 C106 C107 1.9(11) . . . . ?
C105 C106 C107 C108 -1.0(11) . . . . ?
C106 C107 C108 N35 -0.9(11) . . . . ?
C106 C107 C108 C109 177.4(8) . . . . ?
C107 C108 C109 N36 -173.5(8) . . . . ?
C107 C108 C109 C110 7.3(13) . . . . ?
C108 N35 C104 C93 177.1(6) . . . . ?
C108 N35 C104 C105 -1.0(11) . . . . ?
C108 C109 C110 C111 -179.8(8) . . . . ?
C109 N36 C113 C112 -0.8(12) . . . . ?
C109 C110 C111 C112 -0.2(13) . . . . ?
C110 C111 C112 C113 -1.0(14) . . . . ?
C111 C112 C113 N36 1.6(14) . . . . ?
C113 N36 C109 C108 -179.8(7) . . . . ?
C113 N36 C109 C110 -0.5(12) . . . . ?
Fe3 N22 C63 C61 164.0(7) . . . . ?
Fe3 N22 C63 C74 -14.7(9) . . . . ?
Fe3 N25 C74 C63 -31.8(9) . . . . ?
Fe3 N25 C74 C75 150.0(9) . . . . ?
Fe3 N25 C78 C77 -137.1(10) . . . . ?
Fe3 N25 C78 C79 44.4(13) . . . . ?
Fe3 N31 N32 Fe1 30(2) . . . . ?
Fe3 N31 N32 C93 -159.1(15) . . . . ?
Fe3 N31 C92 C91 172.7(7) . . . . ?
Fe3 N31 C92 C94 -12.0(9) . . . . ?
Fe3 N33 C94 C92 -32.5(9) . . . . ?
Fe3 N33 C94 C95 143.1(10) . . . . ?
Fe3 N33 C98 C97 -130.6(11) . . . . ?
Fe3 N33 C98 C99A 48.7(13) . . . . ?
Fe3 C63 C74 N25 23.1(7) . . . . ?
Fe3 C63 C74 C75 -158.6(9) . . . . ?
Fe3 C74 C75 C76 53(2) . . . . ?
Fe3 C92 C94 N33 24.6(7) . . . . ?
Fe3 C92 C94 C95 -151.4(9) . . . . ?
Fe3 C94 C95 C96 71.1(19) . . . . ?

_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_tr_2013_fe3_100k_-30ps
_database_code_depnum_ccdc_archive 'CCDC 1942218'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_100k_-30ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_100k_-30ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_100k_-30ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.313 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_100k_-30ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        275 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_100k_-30ps 
;
PROBLEM: FCF-based   Twin Law ( 1-1 3)[ 3-3 4] Est.d BASF       0.91 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_100k_-30ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.80 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_-30ps 
;
PROBLEM: Hirshfeld Test Diff for    C63      --C74      .        7.2 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_100k_-30ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_-30ps_2 
;
PROBLEM: Hirshfeld Test Diff for    N23      --C68      .        6.1 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_100k_-30ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N25      .       0.20 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_100k_-30ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_100k_-30ps 
;
PROBLEM: Large Average Ueq of Residue Including       F11      0.112 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_100k_-30ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01392 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_100k_-30ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    192.940 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 05:26 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H61 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H61 B4 F16 Fe2.10 N24'
_chemical_formula_weight         1967.03
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3998
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3128
_diffrn_reflns_av_unetI/netI     0.3136
_diffrn_reflns_Laue_measured_fraction_full 0.692
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143867
_diffrn_reflns_point_group_measured_fraction_full 0.692
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        22.969
_diffrn_reflns_theta_max         22.969
_diffrn_reflns_theta_min         1.730
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.692
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5397
_reflns_number_total             8527
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_gt           0.0800
_refine_ls_restrained_S_all      1.072
_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)+(0.1545P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42),
 C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53),
  C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71), C72(H72),
 C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83),
  C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A), C10B(H10B),
 C105(H105), C106(H106), C107(H107), C110(H110), C111(H111), C112(H112),
 C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50133(5) 0.17470(7) 0.26893(4) 0.0589(5) Uani 1 1 d . . . . .
Fe2 Fe 0.48522(5) 0.59256(7) 0.23132(4) 0.0562(5) Uani 1 1 d . . . . .
N1 N 0.4947(3) 0.2476(4) 0.2063(3) 0.0592(17) Uani 1 1 d . . . . .
N2 N 0.4501(3) 0.2880(4) 0.1662(3) 0.0577(17) Uani 1 1 d . . . . .
N3 N 0.5814(3) 0.1723(4) 0.2725(3) 0.0618(18) Uani 1 1 d . . . . .
N4 N 0.5364(4) 0.1003(4) 0.3328(3) 0.0634(18) Uani 1 1 d . . . . .
N5 N 0.3891(3) 0.4156(4) 0.0881(3) 0.0566(18) Uani 1 1 d . . . . .
N6 N 0.2949(3) 0.4983(4) 0.1036(3) 0.0632(18) Uani 1 1 d . . . . .
N11 N 0.3922(3) 0.4426(4) 0.1987(3) 0.0552(17) Uani 1 1 d . . . . .
H11 H 0.395275 0.427165 0.167541 0.066 Uiso 1 1 calc R . . . .
N12 N 0.4269(3) 0.5033(4) 0.2323(3) 0.0503(16) Uani 1 1 d . . . . .
N13 N 0.3254(3) 0.2869(5) 0.1567(3) 0.0595(17) Uani 1 1 d . . . . .
N14 N 0.3588(4) 0.1896(5) 0.0886(3) 0.077(2) Uani 1 1 d . . . . .
N15 N 0.4796(3) 0.6123(4) 0.2998(2) 0.0555(17) Uani 1 1 d . . . . .
N16 N 0.5409(3) 0.6908(4) 0.2544(3) 0.0632(18) Uani 1 1 d . . . . .
N21 N 0.5537(3) 0.5124(4) 0.2483(3) 0.0562(17) Uani 1 1 d . . . . .
N22 N 0.5922(3) 0.4720(4) 0.2924(3) 0.0572(17) Uani 1 1 d . . . . .
N23 N 0.4893(3) 0.5773(4) 0.1623(3) 0.0520(16) Uani 1 1 d . . . . .
N24 N 0.4181(3) 0.6658(4) 0.1892(3) 0.0580(17) Uani 1 1 d . . . . .
N25 N 0.6666(3) 0.3405(5) 0.3586(3) 0.0671(19) Uani 1 1 d . . . . .
N26 N 0.6313(4) 0.2586(6) 0.4311(4) 0.099(3) Uani 1 1 d . . . . .
N31 N 0.5394(3) 0.3333(4) 0.3449(3) 0.0604(18) Uani 1 1 d . . . . .
N32 N 0.5014(3) 0.2729(4) 0.3159(2) 0.0555(17) Uani 1 1 d . . . . .
N33 N 0.5901(3) 0.4887(5) 0.4012(3) 0.0657(18) Uani 1 1 d . . . . .
N35 N 0.4219(3) 0.1682(4) 0.2680(3) 0.0580(18) Uani 1 1 d . . . . .
N36 N 0.4730(3) 0.0765(4) 0.2200(3) 0.0611(18) Uani 1 1 d . . . . .
C1 C 0.5322(4) 0.2980(5) 0.1450(4) 0.065(2) Uani 1 1 d . . . . .
H1 H 0.559754 0.311163 0.127034 0.078 Uiso 1 1 calc R . . . .
C2 C 0.5440(4) 0.2554(5) 0.1932(4) 0.057(2) Uani 1 1 d . . . . .
C3 C 0.4715(5) 0.3179(5) 0.1282(3) 0.063(2) Uani 1 1 d . . . . .
C4 C 0.5971(4) 0.2127(5) 0.2336(4) 0.063(2) Uani 1 1 d . . . . .
C5 C 0.6556(5) 0.2089(6) 0.2333(4) 0.072(3) Uani 1 1 d . . . . .
H5 H 0.666370 0.239132 0.206485 0.086 Uiso 1 1 calc R . . . .
C6 C 0.6976(5) 0.1608(6) 0.2725(4) 0.079(3) Uani 1 1 d . . . . .
H6 H 0.738064 0.157179 0.273080 0.095 Uiso 1 1 calc R . . . .
C7 C 0.6813(4) 0.1166(6) 0.3120(4) 0.071(2) Uani 1 1 d . . . . .
H7 H 0.710346 0.082379 0.338991 0.085 Uiso 1 1 calc R . . . .
C8 C 0.6241(4) 0.1231(5) 0.3114(4) 0.061(2) Uani 1 1 d . . . . .
C9 C 0.5967(4) 0.0829(5) 0.3474(4) 0.064(2) Uani 1 1 d . . . . .
C10 C 0.6272(4) 0.0285(6) 0.3902(4) 0.073(2) Uani 1 1 d . . . . .
H10 H 0.668703 0.014611 0.398039 0.087 Uiso 1 1 calc R . . . .
C11 C 0.5964(5) -0.0049(6) 0.4212(4) 0.083(3) Uani 1 1 d . . . . .
H11A H 0.617034 -0.040440 0.451791 0.099 Uiso 1 1 calc R . . . .
C12 C 0.5361(5) 0.0126(6) 0.4083(4) 0.082(3) Uani 1 1 d . . . . .
H12 H 0.514230 -0.011447 0.429139 0.098 Uiso 1 1 calc R . . . .
C13 C 0.5071(4) 0.0669(5) 0.3637(4) 0.071(2) Uani 1 1 d . . . . .
H13 H 0.465420 0.080336 0.355102 0.085 Uiso 1 1 calc R . . . .
C14 C 0.4305(4) 0.3632(5) 0.0803(3) 0.060(2) Uani 1 1 d . . . . .
C15 C 0.4325(4) 0.3477(5) 0.0288(4) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.462710 0.310772 0.024213 0.075 Uiso 1 1 calc R . . . .
C16 C 0.3906(4) 0.3860(6) -0.0146(4) 0.068(2) Uani 1 1 d . . . . .
H16 H 0.390770 0.375793 -0.050197 0.082 Uiso 1 1 calc R . . . .
C17 C 0.3481(4) 0.4396(5) -0.0070(3) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.318575 0.466925 -0.037296 0.069 Uiso 1 1 calc R . . . .
C18 C 0.3483(4) 0.4539(5) 0.0456(3) 0.056(2) Uani 1 1 d . . . . .
C19 C 0.3015(4) 0.5087(5) 0.0550(3) 0.056(2) Uani 1 1 d . . . . .
C20 C 0.2658(4) 0.5655(5) 0.0167(4) 0.065(2) Uani 1 1 d . . . . .
H20 H 0.271959 0.573432 -0.016870 0.078 Uiso 1 1 calc R . . . .
C21 C 0.2208(4) 0.6110(5) 0.0275(4) 0.072(2) Uani 1 1 d . . . . .
H21 H 0.195976 0.650954 0.001529 0.086 Uiso 1 1 calc R . . . .
C22 C 0.2119(4) 0.5982(5) 0.0764(4) 0.069(2) Uani 1 1 d . . . . .
H22 H 0.180228 0.626838 0.084193 0.083 Uiso 1 1 calc R . . . .
C23 C 0.2508(4) 0.5425(6) 0.1127(4) 0.069(2) Uani 1 1 d . . . . .
H23 H 0.246119 0.534706 0.146873 0.083 Uiso 1 1 calc R . . . .
C31 C 0.3610(4) 0.4473(5) 0.2679(3) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.339617 0.436712 0.291945 0.069 Uiso 1 1 calc R . . . .
C32 C 0.3521(4) 0.4086(5) 0.2190(4) 0.057(2) Uani 1 1 d . . . . .
C33 C 0.4082(4) 0.5054(5) 0.2750(3) 0.053(2) Uani 1 1 d . . . . .
C34 C 0.3080(4) 0.3430(6) 0.1890(3) 0.063(2) Uani 1 1 d . . . . .
C35 C 0.2524(4) 0.3373(6) 0.1939(3) 0.067(2) Uani 1 1 d . . . . .
H35 H 0.242066 0.375944 0.217483 0.080 Uiso 1 1 calc R . . . .
C36 C 0.2116(4) 0.2764(6) 0.1649(4) 0.068(2) Uani 1 1 d . . . . .
H36 H 0.172538 0.273407 0.167812 0.081 Uiso 1 1 calc R . . . .
C37 C 0.2268(4) 0.2192(5) 0.1315(4) 0.069(2) Uani 1 1 d . . . . .
H37 H 0.198963 0.175946 0.111557 0.083 Uiso 1 1 calc R . . . .
C38 C 0.2854(4) 0.2264(5) 0.1275(3) 0.063(2) Uani 1 1 d . . . . .
C39 C 0.3042(5) 0.1712(5) 0.0908(3) 0.068(2) Uani 1 1 d . . . . .
C40 C 0.2661(4) 0.1083(6) 0.0584(4) 0.074(2) Uani 1 1 d . . . . .
H40 H 0.227174 0.097335 0.060252 0.088 Uiso 1 1 calc R . . . .
C41 C 0.2868(5) 0.0625(6) 0.0234(4) 0.079(3) Uani 1 1 d . . . . .
H41 H 0.261693 0.018815 0.000828 0.095 Uiso 1 1 calc R . . . .
C42 C 0.3426(5) 0.0783(6) 0.0206(4) 0.078(3) Uani 1 1 d . . . . .
H42 H 0.357449 0.046460 -0.003121 0.094 Uiso 1 1 calc R . . . .
C43 C 0.3759(5) 0.1430(6) 0.0540(4) 0.083(3) Uani 1 1 d . . . . .
H43 H 0.414630 0.155474 0.052235 0.100 Uiso 1 1 calc R . . . .
C44 C 0.4394(4) 0.5687(5) 0.3161(3) 0.054(2) Uani 1 1 d . . . . .
C45 C 0.4315(4) 0.5871(5) 0.3637(3) 0.064(2) Uani 1 1 d . . . . .
H45 H 0.402459 0.556014 0.374062 0.076 Uiso 1 1 calc R . . . .
C46 C 0.4660(4) 0.6511(5) 0.3966(3) 0.066(2) Uani 1 1 d . . . . .
H46 H 0.461859 0.663316 0.430606 0.079 Uiso 1 1 calc R . . . .
C47 C 0.5071(4) 0.6983(5) 0.3805(4) 0.069(2) Uani 1 1 d . . . . .
H47 H 0.531205 0.743106 0.402790 0.082 Uiso 1 1 calc R . . . .
C48 C 0.5116(4) 0.6779(6) 0.3313(4) 0.065(2) Uani 1 1 d . . . . .
C49 C 0.5499(4) 0.7212(6) 0.3049(4) 0.064(2) Uani 1 1 d . . . . .
C50 C 0.5903(4) 0.7882(6) 0.3280(4) 0.078(3) Uani 1 1 d . . . . .
H50 H 0.595878 0.807871 0.363775 0.094 Uiso 1 1 calc R . . . .
C51 C 0.6220(5) 0.8258(6) 0.2991(5) 0.091(3) Uani 1 1 d . . . . .
H51 H 0.649862 0.871764 0.314127 0.109 Uiso 1 1 calc R . . . .
C52 C 0.6122(5) 0.7950(6) 0.2477(4) 0.087(3) Uani 1 1 d . . . . .
H52 H 0.633546 0.820127 0.226698 0.105 Uiso 1 1 calc R . . . .
C53 C 0.5720(4) 0.7283(6) 0.2262(4) 0.075(3) Uani 1 1 d . . . . .
H53 H 0.566104 0.708130 0.190509 0.090 Uiso 1 1 calc R . . . .
C61 C 0.6249(4) 0.4450(6) 0.2251(4) 0.064(2) Uani 1 1 d . . . . .
H61 H 0.648238 0.423753 0.204709 0.077 Uiso 1 1 calc R . . . .
C62 C 0.5733(4) 0.4942(5) 0.2068(4) 0.060(2) Uani 1 1 d . . . . .
C63 C 0.6353(4) 0.4331(5) 0.2794(4) 0.064(2) Uani 1 1 d . . . . .
C64 C 0.5351(4) 0.5314(5) 0.1560(3) 0.058(2) Uani 1 1 d . . . . .
C65 C 0.5393(4) 0.5206(5) 0.1043(3) 0.062(2) Uani 1 1 d . . . . .
H65 H 0.570160 0.485545 0.099255 0.075 Uiso 1 1 calc R . . . .
C66 C 0.4969(4) 0.5630(5) 0.0609(4) 0.064(2) Uani 1 1 d . . . . .
H66 H 0.499441 0.558394 0.025734 0.077 Uiso 1 1 calc R . . . .
C67 C 0.4509(4) 0.6117(5) 0.0676(3) 0.063(2) Uani 1 1 d . . . . .
H67 H 0.421134 0.639380 0.037595 0.075 Uiso 1 1 calc R . . . .
C68 C 0.4499(4) 0.6187(5) 0.1193(4) 0.060(2) Uani 1 1 d . . . . .
C69 C 0.4071(4) 0.6699(5) 0.1355(4) 0.063(2) Uani 1 1 d . . . . .
C70 C 0.3593(5) 0.7156(5) 0.1017(4) 0.073(3) Uani 1 1 d . . . . .
H70 H 0.352877 0.716766 0.063904 0.088 Uiso 1 1 calc R . . . .
C71 C 0.3196(4) 0.7604(5) 0.1202(4) 0.076(3) Uani 1 1 d . . . . .
H71 H 0.286058 0.792144 0.096430 0.092 Uiso 1 1 calc R . . . .
C72 C 0.3319(4) 0.7561(5) 0.1760(4) 0.071(2) Uani 1 1 d . . . . .
H72 H 0.306139 0.785543 0.191130 0.085 Uiso 1 1 calc R . . . .
C73 C 0.3801(4) 0.7106(5) 0.2090(3) 0.060(2) Uani 1 1 d . . . . .
H73 H 0.387855 0.709706 0.247011 0.072 Uiso 1 1 calc R . . . .
C74 C 0.6827(4) 0.3829(6) 0.3208(4) 0.067(3) Uani 1 1 d . . . . .
C75 C 0.7398(5) 0.3811(6) 0.3206(4) 0.079(3) Uani 1 1 d . . . . .
H75 H 0.749696 0.410665 0.293084 0.095 Uiso 1 1 calc R . . . .
C76 C 0.7844(5) 0.3349(6) 0.3616(5) 0.085(3) Uani 1 1 d . . . . .
H76 H 0.825060 0.332591 0.362520 0.101 Uiso 1 1 calc R . . . .
C77 C 0.7678(5) 0.2935(6) 0.4000(4) 0.082(3) Uani 1 1 d . . . . .
H77 H 0.797690 0.262373 0.428183 0.099 Uiso 1 1 calc R . . . .
C78 C 0.7098(4) 0.2955(6) 0.3992(4) 0.069(2) Uani 1 1 d . . . . .
C79 C 0.6901(5) 0.2500(6) 0.4387(4) 0.072(3) Uani 1 1 d . . . . .
C80 C 0.7281(4) 0.2031(6) 0.4822(4) 0.076(3) Uani 1 1 d . . . . .
H80 H 0.770203 0.198381 0.488063 0.091 Uiso 1 1 calc R . . . .
C81 C 0.7044(6) 0.1636(6) 0.5165(4) 0.083(3) Uani 1 1 d . . . . .
H81 H 0.729905 0.130548 0.546454 0.100 Uiso 1 1 calc R . . . .
C82 C 0.6442(6) 0.1713(7) 0.5083(4) 0.094(3) Uani 1 1 d . . . . .
H82 H 0.626767 0.143615 0.531651 0.112 Uiso 1 1 calc R . . . .
C83 C 0.6101(5) 0.2205(8) 0.4653(5) 0.104(3) Uani 1 1 d . . . . .
H83 H 0.568252 0.227696 0.459619 0.124 Uiso 1 1 calc R . . . .
C91 C 0.4597(4) 0.3423(5) 0.3693(3) 0.062(2) Uani 1 1 d . . . . .
H91 H 0.432216 0.358173 0.386800 0.074 Uiso 1 1 calc R . . . .
C92 C 0.5170(4) 0.3765(5) 0.3779(3) 0.062(2) Uani 1 1 d . . . . .
C93 C 0.4519(4) 0.2804(5) 0.3295(3) 0.054(2) Uani 1 1 d . . . . .
C94 C 0.5523(4) 0.4417(6) 0.4168(3) 0.065(2) Uani 1 1 d . . . . .
C95 C 0.5475(4) 0.4453(6) 0.4660(4) 0.082(3) Uani 1 1 d . . . . .
H95 H 0.521600 0.406428 0.475655 0.098 Uiso 1 1 calc R . . . .
C96 C 0.5817(5) 0.5080(7) 0.5029(4) 0.091(3) Uani 1 1 d . . . . .
H96 H 0.577729 0.515457 0.537365 0.109 Uiso 1 1 calc R . . . .
C97 C 0.6207(4) 0.5580(6) 0.4877(4) 0.081(3) Uani 1 1 d . . . . .
H97 H 0.645460 0.599997 0.512212 0.097 Uiso 1 1 calc R . . . .
C98 C 0.6242(4) 0.5478(6) 0.4375(4) 0.067(2) Uani 1 1 d . . . . .
C99A C 0.6682(4) 0.5993(7) 0.4206(4) 0.077(3) Uani 1 1 d . . . . .
C11A C 0.7360(6) 0.7177(7) 0.4297(5) 0.115(4) Uani 1 1 d . . . . .
H11B H 0.755163 0.768953 0.448158 0.138 Uiso 1 1 calc R . . . .
C12A C 0.7493(5) 0.6874(8) 0.3875(5) 0.101(3) Uani 1 1 d . . . . .
H12A H 0.776260 0.717759 0.374134 0.122 Uiso 1 1 calc R . . . .
N34A N 0.6844(4) 0.5669(5) 0.3805(4) 0.099(3) Uani 1 1 d . . . . .
C10B C 0.6951(6) 0.6750(7) 0.4462(4) 0.096(3) Uani 1 1 d . . . . .
H10B H 0.684932 0.697392 0.475638 0.116 Uiso 1 1 calc R . . . .
C104 C 0.4028(4) 0.2206(5) 0.3017(3) 0.059(2) Uani 1 1 d . . . . .
C105 C 0.3459(4) 0.2105(6) 0.3043(3) 0.063(2) Uani 1 1 d . . . . .
H105 H 0.332835 0.247519 0.326969 0.076 Uiso 1 1 calc R . . . .
C106 C 0.3085(4) 0.1476(6) 0.2744(4) 0.065(2) Uani 1 1 d . . . . .
H106 H 0.269165 0.140210 0.275998 0.078 Uiso 1 1 calc R . . . .
C107 C 0.3284(4) 0.0933(5) 0.2408(3) 0.067(2) Uani 1 1 d . . . . .
H107 H 0.302500 0.048932 0.219770 0.081 Uiso 1 1 calc R . . . .
C108 C 0.3847(4) 0.1044(6) 0.2386(3) 0.061(2) Uani 1 1 d . . . . .
C109 C 0.4145(4) 0.0535(5) 0.2081(3) 0.063(2) Uani 1 1 d . . . . .
C110 C 0.3864(4) -0.0112(6) 0.1712(4) 0.074(3) Uani 1 1 d . . . . .
H110 H 0.344898 -0.025638 0.163020 0.089 Uiso 1 1 calc R . . . .
C111 C 0.4219(6) -0.0540(6) 0.1465(4) 0.091(3) Uani 1 1 d . . . . .
H111 H 0.404617 -0.099421 0.121163 0.109 Uiso 1 1 calc R . . . .
C112 C 0.4811(5) -0.0319(6) 0.1581(4) 0.080(3) Uani 1 1 d . . . . .
H112 H 0.505337 -0.061369 0.141345 0.097 Uiso 1 1 calc R . . . .
C113 C 0.5049(4) 0.0342(6) 0.1947(4) 0.072(2) Uani 1 1 d . . . . .
H113 H 0.545989 0.050534 0.202414 0.087 Uiso 1 1 calc R . . . .
B1 B 0.5411(6) 0.8045(7) 0.0833(4) 0.077(3) Uani 1 1 d . . . . .
F11 F 0.4900(3) 0.7994(3) 0.0932(3) 0.1043(19) Uani 1 1 d . . . . .
F12 F 0.5318(5) 0.8070(5) 0.0297(3) 0.182(4) Uani 1 1 d . . . . .
F13 F 0.5788(2) 0.7323(3) 0.10581(19) 0.0780(14) Uani 1 1 d . . . . .
F14 F 0.5724(3) 0.8781(3) 0.1085(3) 0.116(2) Uani 1 1 d . . . . .
B2 B 0.7908(6) 0.9194(9) 0.3667(5) 0.085(4) Uani 1 1 d . . . . .
F21 F 0.7472(2) 0.9196(3) 0.38942(19) 0.0819(14) Uani 1 1 d . . . . .
F22 F 0.8401(3) 0.8745(4) 0.3990(4) 0.157(3) Uani 1 1 d . . . . .
F23 F 0.7690(4) 0.8762(5) 0.3179(3) 0.164(4) Uani 1 1 d . . . . .
F24 F 0.8086(2) 1.0020(3) 0.3614(2) 0.0857(14) Uani 1 1 d . . . . .
B3 B 0.2141(5) 0.9309(7) 0.1319(5) 0.066(3) Uani 1 1 d . . . . .
F31 F 0.1669(3) 0.8733(4) 0.11593(19) 0.0956(16) Uani 1 1 d . . . . .
F32 F 0.2506(2) 0.9138(3) 0.18491(19) 0.0719(13) Uani 1 1 d . . . . .
F33 F 0.2465(2) 0.9267(3) 0.09738(19) 0.0772(14) Uani 1 1 d . . . . .
F34 F 0.1914(2) 1.0148(3) 0.1300(2) 0.0852(15) Uani 1 1 d . . . . .
B0AA B 0.5514(5) 0.8060(7) 0.5136(4) 0.063(3) Uani 1 1 d . . . . .
F5 F 0.4993(3) 0.8539(4) 0.4824(3) 0.122(2) Uani 1 1 d . . . . .
F6 F 0.5307(3) 0.7250(4) 0.5146(2) 0.0985(17) Uani 1 1 d . . . . .
F1 F 0.5728(2) 0.8408(3) 0.5644(2) 0.0903(16) Uani 1 1 d . . . . .
F2 F 0.5906(3) 0.8100(3) 0.4873(2) 0.0941(17) Uani 1 1 d . . . . .
C0AA C 0.7226(6) 0.6112(9) 0.3643(5) 0.117(4) Uani 1 1 d . . . . .
H0AA H 0.732188 0.588917 0.334596 0.141 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6076(7) 0.4092(9) 0.3626(5) 0.081(7) Uani 0.097(5) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.949(7) . ?
Fe1 N3 1.854(7) . ?
Fe1 N4 1.953(7) . ?
Fe1 N32 1.948(7) . ?
Fe1 N35 1.866(6) . ?
Fe1 N36 1.940(7) . ?
Fe2 N12 1.946(6) . ?
Fe2 N15 1.874(6) . ?
Fe2 N16 1.949(7) . ?
Fe2 N21 1.951(6) . ?
Fe2 N23 1.864(6) . ?
Fe2 N24 1.937(7) . ?
N1 N2 1.347(9) . ?
N1 C2 1.328(9) . ?
N2 C3 1.349(10) . ?
N3 C4 1.355(10) . ?
N3 C8 1.378(10) . ?
N4 C9 1.360(10) . ?
N4 C13 1.339(10) . ?
N5 C14 1.334(10) . ?
N5 C18 1.326(10) . ?
N6 C19 1.350(9) . ?
N6 C23 1.330(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.342(8) . ?
N11 C32 1.345(9) . ?
N12 C33 1.343(8) . ?
N13 C34 1.368(10) . ?
N13 C38 1.350(10) . ?
N14 C39 1.337(11) . ?
N14 C43 1.325(11) . ?
N15 C44 1.345(9) . ?
N15 C48 1.352(10) . ?
N16 C49 1.348(10) . ?
N16 C53 1.342(10) . ?
N21 N22 1.342(8) . ?
N21 C62 1.354(9) . ?
N22 C63 1.324(10) . ?
N22 Fe3 1.996(15) . ?
N23 C64 1.346(9) . ?
N23 C68 1.341(10) . ?
N24 C69 1.342(10) . ?
N24 C73 1.368(9) . ?
N25 C74 1.349(10) . ?
N25 C78 1.372(11) . ?
N25 Fe3 1.777(15) . ?
N26 C79 1.335(11) . ?
N26 C83 1.309(12) . ?
N31 N32 1.326(9) . ?
N31 C92 1.339(10) . ?
N31 Fe3 1.904(15) . ?
N32 C93 1.340(9) . ?
N33 C94 1.320(10) . ?
N33 C98 1.353(10) . ?
N33 Fe3 1.728(15) . ?
N35 C104 1.385(9) . ?
N35 C108 1.358(10) . ?
N36 C109 1.347(10) . ?
N36 C113 1.334(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.363(11) . ?
C1 C3 1.373(12) . ?
C2 C4 1.476(12) . ?
C3 C14 1.462(12) . ?
C4 C5 1.381(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.345(11) . ?
C8 C9 1.457(11) . ?
C9 C10 1.382(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(12) . ?
C11 H11A 0.9500 . ?
C11 C12 1.365(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.402(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.349(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(10) . ?
C18 C19 1.475(11) . ?
C19 C20 1.370(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.361(11) . ?
C31 C33 1.386(10) . ?
C32 C34 1.460(12) . ?
C33 C44 1.444(11) . ?
C34 C35 1.363(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.365(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.426(11) . ?
C38 C39 1.465(12) . ?
C39 C40 1.386(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.364(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.358(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(11) . ?
C48 C49 1.477(11) . ?
C49 C50 1.386(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.367(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.369(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.373(12) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.365(11) . ?
C61 C63 1.372(11) . ?
C62 C64 1.437(11) . ?
C63 C74 1.470(12) . ?
C64 C65 1.408(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.383(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.370(11) . ?
C68 C69 1.454(11) . ?
C69 C70 1.356(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.381(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.354(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.347(12) . ?
C74 Fe3 2.422(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.401(13) . ?
C76 H76 0.9500 . ?
C76 C77 1.361(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.360(12) . ?
C78 C79 1.455(12) . ?
C79 C80 1.378(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.361(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.361(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.360(14) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.389(11) . ?
C91 C93 1.375(11) . ?
C92 C94 1.462(12) . ?
C92 Fe3 2.362(17) . ?
C93 C104 1.454(11) . ?
C94 C95 1.336(11) . ?
C94 Fe3 2.301(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.400(13) . ?
C96 H96 0.9500 . ?
C96 C97 1.360(12) . ?
C97 H97 0.9500 . ?
C97 C98 1.360(11) . ?
C98 C99A 1.491(12) . ?
C99A N34A 1.336(11) . ?
C99A C10B 1.380(12) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.338(13) . ?
C11A C10B 1.356(13) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.364(13) . ?
N34A C0AA 1.313(12) . ?
C10B H10B 0.9500 . ?
C104 C105 1.373(11) . ?
C105 H105 0.9500 . ?
C105 C106 1.355(11) . ?
C106 H106 0.9500 . ?
C106 C107 1.408(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.358(11) . ?
C108 C109 1.464(11) . ?
C109 C110 1.381(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.392(12) . ?
C111 H111 0.9500 . ?
C111 C112 1.360(13) . ?
C112 H112 0.9500 . ?
C112 C113 1.373(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.321(12) . ?
B1 F12 1.347(12) . ?
B1 F13 1.413(12) . ?
B1 F14 1.382(12) . ?
B2 F21 1.358(12) . ?
B2 F22 1.358(14) . ?
B2 F23 1.372(13) . ?
B2 F24 1.359(13) . ?
B3 F31 1.364(11) . ?
B3 F32 1.377(12) . ?
B3 F33 1.378(11) . ?
B3 F34 1.390(11) . ?
B0AA F5 1.416(12) . ?
B0AA F6 1.339(10) . ?
B0AA F1 1.357(11) . ?
B0AA F2 1.338(10) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 160.5(3) . . ?
N3 Fe1 N1 80.2(3) . . ?
N3 Fe1 N4 80.3(3) . . ?
N3 Fe1 N32 102.1(3) . . ?
N3 Fe1 N35 175.3(3) . . ?
N3 Fe1 N36 97.1(3) . . ?
N32 Fe1 N1 94.1(3) . . ?
N32 Fe1 N4 90.2(3) . . ?
N35 Fe1 N1 103.9(3) . . ?
N35 Fe1 N4 95.6(3) . . ?
N35 Fe1 N32 80.0(3) . . ?
N35 Fe1 N36 80.8(3) . . ?
N36 Fe1 N1 89.0(3) . . ?
N36 Fe1 N4 93.2(3) . . ?
N36 Fe1 N32 160.8(3) . . ?
N12 Fe2 N16 160.2(3) . . ?
N12 Fe2 N21 94.7(3) . . ?
N15 Fe2 N12 79.1(3) . . ?
N15 Fe2 N16 81.1(3) . . ?
N15 Fe2 N21 102.5(3) . . ?
N15 Fe2 N24 97.7(3) . . ?
N16 Fe2 N21 90.4(3) . . ?
N23 Fe2 N12 101.7(3) . . ?
N23 Fe2 N15 177.7(3) . . ?
N23 Fe2 N16 98.0(3) . . ?
N23 Fe2 N21 79.6(3) . . ?
N23 Fe2 N24 80.2(3) . . ?
N24 Fe2 N12 88.8(3) . . ?
N24 Fe2 N16 93.0(3) . . ?
N24 Fe2 N21 159.8(3) . . ?
N2 N1 Fe1 136.9(6) . . ?
C2 N1 Fe1 117.0(6) . . ?
C2 N1 N2 105.6(6) . . ?
N1 N2 C3 110.0(7) . . ?
C4 N3 Fe1 119.9(6) . . ?
C4 N3 C8 119.1(7) . . ?
C8 N3 Fe1 120.8(6) . . ?
C9 N4 Fe1 116.0(6) . . ?
C13 N4 Fe1 126.3(6) . . ?
C13 N4 C9 117.6(7) . . ?
C18 N5 C14 119.3(7) . . ?
C23 N6 C19 117.9(7) . . ?
N12 N11 H11 124.4 . . ?
N12 N11 C32 111.1(6) . . ?
C32 N11 H11 124.4 . . ?
N11 N12 Fe2 138.5(5) . . ?
N11 N12 C33 105.1(6) . . ?
C33 N12 Fe2 115.8(5) . . ?
C38 N13 C34 119.0(7) . . ?
C43 N14 C39 116.5(7) . . ?
C44 N15 Fe2 121.4(6) . . ?
C44 N15 C48 118.6(6) . . ?
C48 N15 Fe2 119.6(6) . . ?
C49 N16 Fe2 115.4(6) . . ?
C53 N16 Fe2 126.8(6) . . ?
C53 N16 C49 117.8(7) . . ?
N22 N21 Fe2 137.7(5) . . ?
N22 N21 C62 106.3(6) . . ?
C62 N21 Fe2 115.8(6) . . ?
N21 N22 Fe3 150.0(6) . . ?
C63 N22 N21 109.3(6) . . ?
C63 N22 Fe3 96.6(7) . . ?
C64 N23 Fe2 120.3(6) . . ?
C68 N23 Fe2 120.0(6) . . ?
C68 N23 C64 119.5(7) . . ?
C69 N24 Fe2 116.2(6) . . ?
C69 N24 C73 117.9(7) . . ?
C73 N24 Fe2 125.8(6) . . ?
C74 N25 C78 119.4(8) . . ?
C74 N25 Fe3 100.7(7) . . ?
C78 N25 Fe3 129.3(8) . . ?
C83 N26 C79 118.8(9) . . ?
N32 N31 C92 112.1(7) . . ?
N32 N31 Fe3 155.2(7) . . ?
C92 N31 Fe3 91.8(7) . . ?
N31 N32 Fe1 138.9(6) . . ?
N31 N32 C93 105.2(6) . . ?
C93 N32 Fe1 115.4(6) . . ?
C94 N33 C98 116.4(7) . . ?
C94 N33 Fe3 97.1(7) . . ?
C98 N33 Fe3 133.0(8) . . ?
C104 N35 Fe1 120.8(6) . . ?
C108 N35 Fe1 119.2(6) . . ?
C108 N35 C104 119.5(7) . . ?
C109 N36 Fe1 116.2(6) . . ?
C113 N36 Fe1 125.8(7) . . ?
C113 N36 C109 117.8(7) . . ?
C2 C1 H1 127.7 . . ?
C2 C1 C3 104.7(7) . . ?
C3 C1 H1 127.7 . . ?
N1 C2 C1 111.9(8) . . ?
N1 C2 C4 111.7(8) . . ?
C1 C2 C4 136.3(9) . . ?
N2 C3 C1 107.8(8) . . ?
N2 C3 C14 119.5(8) . . ?
C1 C3 C14 132.7(9) . . ?
N3 C4 C2 110.8(7) . . ?
N3 C4 C5 121.7(8) . . ?
C5 C4 C2 127.5(9) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.5(8) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(9) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(8) . . ?
C8 C7 H7 120.3 . . ?
N3 C8 C9 109.7(8) . . ?
C7 C8 N3 121.1(8) . . ?
C7 C8 C9 129.2(9) . . ?
N4 C9 C8 113.1(8) . . ?
N4 C9 C10 122.6(8) . . ?
C10 C9 C8 124.2(9) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(9) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 C10 120.2(9) . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.7(9) . . ?
C13 C12 H12 120.6 . . ?
N4 C13 C12 122.1(9) . . ?
N4 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N5 C14 C3 116.8(7) . . ?
N5 C14 C15 122.1(8) . . ?
C15 C14 C3 121.0(8) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(8) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(8) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(8) . . ?
C18 C17 H17 120.2 . . ?
N5 C18 C17 120.6(7) . . ?
N5 C18 C19 118.3(7) . . ?
C17 C18 C19 121.0(8) . . ?
N6 C19 C18 115.7(7) . . ?
N6 C19 C20 121.6(7) . . ?
C20 C19 C18 122.7(8) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(8) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(8) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 121.6 . . ?
C23 C22 C21 116.9(8) . . ?
C23 C22 H22 121.6 . . ?
N6 C23 C22 124.6(8) . . ?
N6 C23 H23 117.7 . . ?
C22 C23 H23 117.7 . . ?
C32 C31 H31 127.6 . . ?
C32 C31 C33 104.8(7) . . ?
C33 C31 H31 127.6 . . ?
N11 C32 C31 108.0(7) . . ?
N11 C32 C34 121.2(8) . . ?
C31 C32 C34 130.8(8) . . ?
N12 C33 C31 111.0(7) . . ?
N12 C33 C44 114.2(7) . . ?
C31 C33 C44 134.8(7) . . ?
N13 C34 C32 117.3(8) . . ?
C35 C34 N13 121.7(8) . . ?
C35 C34 C32 121.1(8) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(8) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(8) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.8 . . ?
C36 C37 C38 118.4(8) . . ?
C38 C37 H37 120.8 . . ?
N13 C38 C37 120.6(7) . . ?
N13 C38 C39 117.4(8) . . ?
C37 C38 C39 122.0(9) . . ?
N14 C39 C38 115.2(8) . . ?
N14 C39 C40 123.0(8) . . ?
C40 C39 C38 121.7(10) . . ?
C39 C40 H40 121.3 . . ?
C41 C40 C39 117.4(9) . . ?
C41 C40 H40 121.3 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.5(9) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 122.1 . . ?
C41 C42 C43 115.9(8) . . ?
C43 C42 H42 122.1 . . ?
N14 C43 C42 125.8(9) . . ?
N14 C43 H43 117.1 . . ?
C42 C43 H43 117.1 . . ?
N15 C44 C33 109.0(7) . . ?
N15 C44 C45 122.0(7) . . ?
C45 C44 C33 128.9(8) . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.1(8) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(8) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 121.2 . . ?
C48 C47 C46 117.6(8) . . ?
C48 C47 H47 121.2 . . ?
N15 C48 C47 122.3(7) . . ?
N15 C48 C49 110.4(7) . . ?
C47 C48 C49 127.2(9) . . ?
N16 C49 C48 113.3(8) . . ?
N16 C49 C50 122.2(8) . . ?
C50 C49 C48 124.5(8) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(8) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 121.1 . . ?
C50 C51 C52 117.9(9) . . ?
C52 C51 H51 121.1 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.9(8) . . ?
C53 C52 H52 119.6 . . ?
N16 C53 C52 121.6(8) . . ?
N16 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C62 C61 H61 127.8 . . ?
C62 C61 C63 104.3(7) . . ?
C63 C61 H61 127.8 . . ?
N21 C62 C61 110.2(7) . . ?
N21 C62 C64 112.7(7) . . ?
C61 C62 C64 137.1(8) . . ?
N22 C63 C61 109.7(7) . . ?
N22 C63 C74 119.8(8) . . ?
C61 C63 C74 130.4(9) . . ?
N23 C64 C62 111.1(7) . . ?
N23 C64 C65 120.8(8) . . ?
C65 C64 C62 128.0(8) . . ?
C64 C65 H65 121.2 . . ?
C66 C65 C64 117.5(8) . . ?
C66 C65 H65 121.2 . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.5(8) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 121.3 . . ?
C68 C67 C66 117.3(8) . . ?
C68 C67 H67 121.3 . . ?
N23 C68 C67 123.2(8) . . ?
N23 C68 C69 110.8(7) . . ?
C67 C68 C69 126.0(9) . . ?
N24 C69 C68 112.7(8) . . ?
N24 C69 C70 121.1(8) . . ?
C70 C69 C68 126.1(9) . . ?
C69 C70 H70 118.8 . . ?
C69 C70 C71 122.5(9) . . ?
C71 C70 H70 118.8 . . ?
C70 C71 H71 122.2 . . ?
C70 C71 C72 115.6(9) . . ?
C72 C71 H71 122.2 . . ?
C71 C72 H72 119.5 . . ?
C73 C72 C71 120.9(8) . . ?
C73 C72 H72 119.5 . . ?
N24 C73 H73 119.0 . . ?
C72 C73 N24 121.9(8) . . ?
C72 C73 H73 119.0 . . ?
N25 C74 C63 117.4(8) . . ?
N25 C74 Fe3 46.1(5) . . ?
C63 C74 Fe3 76.3(6) . . ?
C75 C74 N25 122.2(9) . . ?
C75 C74 C63 120.4(9) . . ?
C75 C74 Fe3 153.5(7) . . ?
C74 C75 H75 120.4 . . ?
C74 C75 C76 119.1(9) . . ?
C76 C75 H75 120.4 . . ?
C75 C76 H76 120.9 . . ?
C77 C76 C75 118.1(9) . . ?
C77 C76 H76 120.9 . . ?
C76 C77 H77 119.1 . . ?
C78 C77 C76 121.9(9) . . ?
C78 C77 H77 119.1 . . ?
N25 C78 C79 117.4(9) . . ?
C77 C78 N25 119.2(9) . . ?
C77 C78 C79 123.4(10) . . ?
N26 C79 C78 114.9(9) . . ?
N26 C79 C80 120.7(9) . . ?
C80 C79 C78 124.3(10) . . ?
C79 C80 H80 120.6 . . ?
C81 C80 C79 118.9(9) . . ?
C81 C80 H80 120.6 . . ?
C80 C81 H81 119.8 . . ?
C82 C81 C80 120.4(10) . . ?
C82 C81 H81 119.8 . . ?
C81 C82 H82 121.5 . . ?
C83 C82 C81 117.1(10) . . ?
C83 C82 H82 121.5 . . ?
N26 C83 C82 124.1(11) . . ?
N26 C83 H83 117.9 . . ?
C82 C83 H83 117.9 . . ?
C92 C91 H91 127.9 . . ?
C93 C91 H91 127.9 . . ?
C93 C91 C92 104.3(7) . . ?
N31 C92 C91 106.9(7) . . ?
N31 C92 C94 122.4(9) . . ?
N31 C92 Fe3 53.7(6) . . ?
C91 C92 C94 130.6(9) . . ?
C91 C92 Fe3 159.5(7) . . ?
C94 C92 Fe3 69.5(6) . . ?
N32 C93 C91 111.5(7) . . ?
N32 C93 C104 115.2(7) . . ?
C91 C93 C104 133.3(9) . . ?
N33 C94 C92 115.9(8) . . ?
N33 C94 C95 125.1(8) . . ?
N33 C94 Fe3 48.2(6) . . ?
C92 C94 Fe3 74.0(6) . . ?
C95 C94 C92 118.8(9) . . ?
C95 C94 Fe3 150.1(8) . . ?
C94 C95 H95 120.9 . . ?
C94 C95 C96 118.2(8) . . ?
C96 C95 H95 120.9 . . ?
C95 C96 H96 121.0 . . ?
C97 C96 C95 118.0(8) . . ?
C97 C96 H96 121.0 . . ?
C96 C97 H97 120.1 . . ?
C98 C97 C96 119.8(9) . . ?
C98 C97 H97 120.1 . . ?
N33 C98 C97 122.4(8) . . ?
N33 C98 C99A 116.5(8) . . ?
C97 C98 C99A 121.0(9) . . ?
N34A C99A C98 117.4(9) . . ?
N34A C99A C10B 119.2(9) . . ?
C10B C99A C98 123.3(9) . . ?
C12A C11A H11B 120.1 . . ?
C12A C11A C10B 119.8(10) . . ?
C10B C11A H11B 120.1 . . ?
C11A C12A H12A 121.3 . . ?
C11A C12A C0AA 117.5(9) . . ?
C0AA C12A H12A 121.3 . . ?
C0AA N34A C99A 118.8(9) . . ?
C99A C10B H10B 119.8 . . ?
C11A C10B C99A 120.4(9) . . ?
C11A C10B H10B 119.8 . . ?
N35 C104 C93 107.9(7) . . ?
C105 C104 N35 120.6(8) . . ?
C105 C104 C93 131.6(8) . . ?
C104 C105 H105 120.1 . . ?
C106 C105 C104 119.8(8) . . ?
C106 C105 H105 120.1 . . ?
C105 C106 H106 120.2 . . ?
C105 C106 C107 119.5(8) . . ?
C107 C106 H106 120.2 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 119.9(8) . . ?
C108 C107 H107 120.0 . . ?
N35 C108 C107 120.6(8) . . ?
N35 C108 C109 111.0(7) . . ?
C107 C108 C109 128.4(9) . . ?
N36 C109 C108 112.5(8) . . ?
N36 C109 C110 123.2(8) . . ?
C110 C109 C108 124.3(9) . . ?
C109 C110 H110 121.7 . . ?
C109 C110 C111 116.6(9) . . ?
C111 C110 H110 121.7 . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 121.0(9) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 H112 120.9 . . ?
C111 C112 C113 118.3(9) . . ?
C113 C112 H112 120.9 . . ?
N36 C113 C112 123.1(9) . . ?
N36 C113 H113 118.5 . . ?
C112 C113 H113 118.5 . . ?
F11 B1 F12 112.7(11) . . ?
F11 B1 F13 110.6(8) . . ?
F11 B1 F14 108.9(8) . . ?
F12 B1 F13 107.7(8) . . ?
F12 B1 F14 109.9(9) . . ?
F14 B1 F13 106.9(10) . . ?
F21 B2 F22 109.9(10) . . ?
F21 B2 F23 108.7(8) . . ?
F21 B2 F24 110.7(10) . . ?
F22 B2 F23 107.0(11) . . ?
F22 B2 F24 108.1(9) . . ?
F24 B2 F23 112.5(10) . . ?
F31 B3 F32 109.6(7) . . ?
F31 B3 F33 110.4(8) . . ?
F31 B3 F34 109.1(9) . . ?
F32 B3 F33 111.4(8) . . ?
F32 B3 F34 107.9(8) . . ?
F33 B3 F34 108.4(7) . . ?
F6 B0AA F5 104.3(8) . . ?
F6 B0AA F1 111.0(8) . . ?
F1 B0AA F5 108.0(8) . . ?
F2 B0AA F5 106.9(8) . . ?
F2 B0AA F6 111.9(8) . . ?
F2 B0AA F1 114.0(8) . . ?
C12A C0AA H0AA 118.0 . . ?
N34A C0AA C12A 124.1(9) . . ?
N34A C0AA H0AA 118.0 . . ?
N25 Fe3 N22 97.1(7) . . ?
N25 Fe3 N31 103.4(7) . . ?
N31 Fe3 N22 102.0(7) . . ?
N33 Fe3 N22 101.4(8) . . ?
N33 Fe3 N25 143.9(10) . . ?
N33 Fe3 N31 102.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -169.5(6) . . . . ?
Fe1 N1 C2 C1 172.0(5) . . . . ?
Fe1 N1 C2 C4 -6.0(8) . . . . ?
Fe1 N3 C4 C2 1.0(8) . . . . ?
Fe1 N3 C4 C5 -176.8(6) . . . . ?
Fe1 N3 C8 C7 175.7(6) . . . . ?
Fe1 N3 C8 C9 -3.6(9) . . . . ?
Fe1 N4 C9 C8 -0.7(9) . . . . ?
Fe1 N4 C9 C10 -177.3(6) . . . . ?
Fe1 N4 C13 C12 178.8(6) . . . . ?
Fe1 N32 C93 C91 170.4(5) . . . . ?
Fe1 N32 C93 C104 -7.4(8) . . . . ?
Fe1 N35 C104 C93 5.6(8) . . . . ?
Fe1 N35 C104 C105 -174.5(6) . . . . ?
Fe1 N35 C108 C107 174.3(6) . . . . ?
Fe1 N35 C108 C109 -4.3(8) . . . . ?
Fe1 N36 C109 C108 -4.5(8) . . . . ?
Fe1 N36 C109 C110 175.5(6) . . . . ?
Fe1 N36 C113 C112 -176.2(6) . . . . ?
Fe2 N12 C33 C31 171.7(5) . . . . ?
Fe2 N12 C33 C44 -5.9(8) . . . . ?
Fe2 N15 C44 C33 3.9(8) . . . . ?
Fe2 N15 C44 C45 -174.8(6) . . . . ?
Fe2 N15 C48 C47 176.7(6) . . . . ?
Fe2 N15 C48 C49 -3.2(9) . . . . ?
Fe2 N16 C49 C48 -4.7(9) . . . . ?
Fe2 N16 C49 C50 177.0(7) . . . . ?
Fe2 N16 C53 C52 -177.0(7) . . . . ?
Fe2 N21 N22 C63 -171.9(6) . . . . ?
Fe2 N21 N22 Fe3 39.9(16) . . . . ?
Fe2 N21 C62 C61 173.8(5) . . . . ?
Fe2 N21 C62 C64 -6.1(8) . . . . ?
Fe2 N23 C64 C62 4.4(8) . . . . ?
Fe2 N23 C64 C65 -178.9(5) . . . . ?
Fe2 N23 C68 C67 178.8(6) . . . . ?
Fe2 N23 C68 C69 -1.5(8) . . . . ?
Fe2 N24 C69 C68 -1.3(8) . . . . ?
Fe2 N24 C69 C70 176.5(6) . . . . ?
Fe2 N24 C73 C72 -175.8(6) . . . . ?
N1 Fe1 N3 C4 -3.3(5) . . . . ?
N1 Fe1 N3 C8 -177.1(6) . . . . ?
N1 Fe1 N35 C104 -99.4(6) . . . . ?
N1 Fe1 N35 C108 88.3(6) . . . . ?
N1 N2 C3 C1 -1.6(8) . . . . ?
N1 N2 C3 C14 179.2(6) . . . . ?
N1 C2 C4 N3 3.3(9) . . . . ?
N1 C2 C4 C5 -179.1(7) . . . . ?
N2 N1 C2 C1 -1.4(9) . . . . ?
N2 N1 C2 C4 -179.4(6) . . . . ?
N2 C3 C14 N5 37.5(10) . . . . ?
N2 C3 C14 C15 -138.6(8) . . . . ?
N3 C4 C5 C6 2.1(12) . . . . ?
N3 C8 C9 N4 2.6(9) . . . . ?
N3 C8 C9 C10 179.1(7) . . . . ?
N4 Fe1 N3 C4 176.5(6) . . . . ?
N4 Fe1 N3 C8 2.7(6) . . . . ?
N4 Fe1 N35 C104 81.6(6) . . . . ?
N4 Fe1 N35 C108 -90.7(6) . . . . ?
N4 C9 C10 C11 -4.0(12) . . . . ?
N5 C14 C15 C16 -0.9(12) . . . . ?
N5 C18 C19 N6 -15.7(10) . . . . ?
N5 C18 C19 C20 165.6(7) . . . . ?
N6 C19 C20 C21 -2.1(12) . . . . ?
N11 N12 C33 C31 -1.1(8) . . . . ?
N11 N12 C33 C44 -178.8(6) . . . . ?
N11 C32 C34 N13 32.0(10) . . . . ?
N11 C32 C34 C35 -149.1(7) . . . . ?
N12 Fe2 N15 C44 -5.7(6) . . . . ?
N12 Fe2 N15 C48 -178.5(6) . . . . ?
N12 Fe2 N23 C64 -98.8(6) . . . . ?
N12 Fe2 N23 C68 87.4(6) . . . . ?
N12 N11 C32 C31 -0.7(8) . . . . ?
N12 N11 C32 C34 178.2(6) . . . . ?
N12 C33 C44 N15 1.5(9) . . . . ?
N12 C33 C44 C45 -179.9(8) . . . . ?
N13 C34 C35 C36 -2.0(12) . . . . ?
N13 C38 C39 N14 -2.7(11) . . . . ?
N13 C38 C39 C40 -178.9(7) . . . . ?
N14 C39 C40 C41 1.2(13) . . . . ?
N15 C44 C45 C46 -0.9(12) . . . . ?
N15 C48 C49 N16 5.0(10) . . . . ?
N15 C48 C49 C50 -176.8(8) . . . . ?
N16 Fe2 N15 C44 173.5(6) . . . . ?
N16 Fe2 N15 C48 0.7(6) . . . . ?
N16 Fe2 N23 C64 82.8(6) . . . . ?
N16 Fe2 N23 C68 -91.0(6) . . . . ?
N16 C49 C50 C51 0.5(14) . . . . ?
N21 Fe2 N15 C44 -98.2(6) . . . . ?
N21 Fe2 N15 C48 89.0(6) . . . . ?
N21 Fe2 N23 C64 -6.1(5) . . . . ?
N21 Fe2 N23 C68 -179.9(6) . . . . ?
N21 N22 C63 C61 -1.9(9) . . . . ?
N21 N22 C63 C74 -179.0(7) . . . . ?
N21 C62 C64 N23 1.3(9) . . . . ?
N21 C62 C64 C65 -175.1(7) . . . . ?
N22 N21 C62 C61 -1.8(8) . . . . ?
N22 N21 C62 C64 178.3(6) . . . . ?
N22 C63 C74 N25 33.7(11) . . . . ?
N22 C63 C74 C75 -145.6(8) . . . . ?
N22 C63 C74 Fe3 12.1(7) . . . . ?
N23 C64 C65 C66 3.7(11) . . . . ?
N23 C68 C69 N24 1.8(9) . . . . ?
N23 C68 C69 C70 -176.0(8) . . . . ?
N24 Fe2 N15 C44 81.7(6) . . . . ?
N24 Fe2 N15 C48 -91.2(6) . . . . ?
N24 Fe2 N23 C64 174.5(6) . . . . ?
N24 Fe2 N23 C68 0.6(6) . . . . ?
N24 C69 C70 C71 0.3(13) . . . . ?
N25 C74 C75 C76 -1.2(12) . . . . ?
N25 C78 C79 N26 -1.0(11) . . . . ?
N25 C78 C79 C80 -179.0(8) . . . . ?
N26 C79 C80 C81 1.8(13) . . . . ?
N31 N32 C93 C91 -3.1(8) . . . . ?
N31 N32 C93 C104 179.1(6) . . . . ?
N31 C92 C94 N33 34.2(11) . . . . ?
N31 C92 C94 C95 -141.0(8) . . . . ?
N31 C92 C94 Fe3 9.7(8) . . . . ?
N32 Fe1 N3 C4 -95.4(6) . . . . ?
N32 Fe1 N3 C8 90.8(6) . . . . ?
N32 Fe1 N35 C104 -7.6(5) . . . . ?
N32 Fe1 N35 C108 -180.0(6) . . . . ?
N32 N31 C92 C91 -0.7(8) . . . . ?
N32 N31 C92 C94 175.4(7) . . . . ?
N32 N31 C92 Fe3 -173.2(8) . . . . ?
N32 C93 C104 N35 1.5(9) . . . . ?
N32 C93 C104 C105 -178.5(8) . . . . ?
N33 C94 C95 C96 5.1(14) . . . . ?
N33 C98 C99A N34A -20.2(12) . . . . ?
N33 C98 C99A C10B 163.8(9) . . . . ?
N35 C104 C105 C106 1.3(11) . . . . ?
N35 C108 C109 N36 5.5(9) . . . . ?
N35 C108 C109 C110 -174.5(7) . . . . ?
N36 Fe1 N3 C4 84.5(6) . . . . ?
N36 Fe1 N3 C8 -89.4(6) . . . . ?
N36 Fe1 N35 C104 174.0(6) . . . . ?
N36 Fe1 N35 C108 1.6(6) . . . . ?
N36 C109 C110 C111 1.0(12) . . . . ?
C1 C2 C4 N3 -174.0(9) . . . . ?
C1 C2 C4 C5 3.6(15) . . . . ?
C1 C3 C14 N5 -141.4(9) . . . . ?
C1 C3 C14 C15 42.6(13) . . . . ?
C2 N1 N2 C3 1.8(8) . . . . ?
C2 C1 C3 N2 0.7(9) . . . . ?
C2 C1 C3 C14 179.7(8) . . . . ?
C2 C4 C5 C6 -175.4(8) . . . . ?
C3 C1 C2 N1 0.4(9) . . . . ?
C3 C1 C2 C4 177.7(9) . . . . ?
C3 C14 C15 C16 174.9(8) . . . . ?
C4 N3 C8 C7 1.8(11) . . . . ?
C4 N3 C8 C9 -177.5(6) . . . . ?
C4 C5 C6 C7 -0.1(12) . . . . ?
C5 C6 C7 C8 -0.9(13) . . . . ?
C6 C7 C8 N3 0.1(12) . . . . ?
C6 C7 C8 C9 179.3(8) . . . . ?
C7 C8 C9 N4 -176.6(8) . . . . ?
C7 C8 C9 C10 -0.1(14) . . . . ?
C8 N3 C4 C2 174.9(6) . . . . ?
C8 N3 C4 C5 -2.9(11) . . . . ?
C8 C9 C10 C11 179.8(8) . . . . ?
C9 N4 C13 C12 -2.7(11) . . . . ?
C9 C10 C11 C12 2.7(13) . . . . ?
C10 C11 C12 C13 -1.4(14) . . . . ?
C11 C12 C13 N4 1.5(13) . . . . ?
C13 N4 C9 C8 -179.4(7) . . . . ?
C13 N4 C9 C10 4.0(12) . . . . ?
C14 N5 C18 C17 0.3(11) . . . . ?
C14 N5 C18 C19 177.5(6) . . . . ?
C14 C15 C16 C17 0.8(12) . . . . ?
C15 C16 C17 C18 -0.2(12) . . . . ?
C16 C17 C18 N5 -0.4(11) . . . . ?
C16 C17 C18 C19 -177.6(7) . . . . ?
C17 C18 C19 N6 161.5(7) . . . . ?
C17 C18 C19 C20 -17.2(11) . . . . ?
C18 N5 C14 C3 -175.7(7) . . . . ?
C18 N5 C14 C15 0.4(11) . . . . ?
C18 C19 C20 C21 176.5(7) . . . . ?
C19 N6 C23 C22 -0.4(12) . . . . ?
C19 C20 C21 C22 -0.6(12) . . . . ?
C20 C21 C22 C23 2.6(12) . . . . ?
C21 C22 C23 N6 -2.1(13) . . . . ?
C23 N6 C19 C18 -176.1(7) . . . . ?
C23 N6 C19 C20 2.6(11) . . . . ?
C31 C32 C34 N13 -149.3(8) . . . . ?
C31 C32 C34 C35 29.6(13) . . . . ?
C31 C33 C44 N15 -175.4(8) . . . . ?
C31 C33 C44 C45 3.1(15) . . . . ?
C32 N11 N12 Fe2 -169.1(6) . . . . ?
C32 N11 N12 C33 1.1(8) . . . . ?
C32 C31 C33 N12 0.6(9) . . . . ?
C32 C31 C33 C44 177.7(8) . . . . ?
C32 C34 C35 C36 179.1(7) . . . . ?
C33 C31 C32 N11 0.1(8) . . . . ?
C33 C31 C32 C34 -178.8(8) . . . . ?
C33 C44 C45 C46 -179.3(7) . . . . ?
C34 N13 C38 C37 -2.0(11) . . . . ?
C34 N13 C38 C39 176.2(7) . . . . ?
C34 C35 C36 C37 1.3(12) . . . . ?
C35 C36 C37 C38 -0.9(12) . . . . ?
C36 C37 C38 N13 1.3(12) . . . . ?
C36 C37 C38 C39 -176.8(7) . . . . ?
C37 C38 C39 N14 175.5(7) . . . . ?
C37 C38 C39 C40 -0.8(12) . . . . ?
C38 N13 C34 C32 -178.7(7) . . . . ?
C38 N13 C34 C35 2.4(10) . . . . ?
C38 C39 C40 C41 177.2(8) . . . . ?
C39 N14 C43 C42 0.1(14) . . . . ?
C39 C40 C41 C42 -0.2(13) . . . . ?
C40 C41 C42 C43 -0.8(13) . . . . ?
C41 C42 C43 N14 0.8(14) . . . . ?
C43 N14 C39 C38 -177.4(8) . . . . ?
C43 N14 C39 C40 -1.2(13) . . . . ?
C44 N15 C48 C47 3.7(12) . . . . ?
C44 N15 C48 C49 -176.2(7) . . . . ?
C44 C45 C46 C47 2.0(12) . . . . ?
C45 C46 C47 C48 -0.3(12) . . . . ?
C46 C47 C48 N15 -2.6(12) . . . . ?
C46 C47 C48 C49 177.3(8) . . . . ?
C47 C48 C49 N16 -174.9(8) . . . . ?
C47 C48 C49 C50 3.3(14) . . . . ?
C48 N15 C44 C33 176.8(6) . . . . ?
C48 N15 C44 C45 -1.9(11) . . . . ?
C48 C49 C50 C51 -177.6(9) . . . . ?
C49 N16 C53 C52 0.4(13) . . . . ?
C49 C50 C51 C52 0.0(15) . . . . ?
C50 C51 C52 C53 -0.2(16) . . . . ?
C51 C52 C53 N16 0.0(15) . . . . ?
C53 N16 C49 C48 177.6(7) . . . . ?
C53 N16 C49 C50 -0.7(12) . . . . ?
C61 C62 C64 N23 -178.5(9) . . . . ?
C61 C62 C64 C65 5.1(16) . . . . ?
C61 C63 C74 N25 -142.7(8) . . . . ?
C61 C63 C74 C75 38.0(13) . . . . ?
C61 C63 C74 Fe3 -164.3(10) . . . . ?
C62 N21 N22 C63 2.3(8) . . . . ?
C62 N21 N22 Fe3 -145.9(12) . . . . ?
C62 C61 C63 N22 0.7(9) . . . . ?
C62 C61 C63 C74 177.4(8) . . . . ?
C62 C64 C65 C66 179.7(8) . . . . ?
C63 C61 C62 N21 0.7(9) . . . . ?
C63 C61 C62 C64 -179.4(9) . . . . ?
C63 C74 C75 C76 178.0(8) . . . . ?
C64 N23 C68 C67 4.9(11) . . . . ?
C64 N23 C68 C69 -175.3(6) . . . . ?
C64 C65 C66 C67 -2.1(11) . . . . ?
C65 C66 C67 C68 1.8(11) . . . . ?
C66 C67 C68 N23 -3.3(11) . . . . ?
C66 C67 C68 C69 177.1(7) . . . . ?
C67 C68 C69 N24 -178.5(7) . . . . ?
C67 C68 C69 C70 3.7(13) . . . . ?
C68 N23 C64 C62 178.2(7) . . . . ?
C68 N23 C64 C65 -5.1(11) . . . . ?
C68 C69 C70 C71 177.8(7) . . . . ?
C69 N24 C73 C72 1.7(11) . . . . ?
C69 C70 C71 C72 0.3(12) . . . . ?
C70 C71 C72 C73 0.2(12) . . . . ?
C71 C72 C73 N24 -1.1(12) . . . . ?
C73 N24 C69 C68 -179.1(6) . . . . ?
C73 N24 C69 C70 -1.2(11) . . . . ?
C74 N25 C78 C77 -1.0(12) . . . . ?
C74 N25 C78 C79 -179.4(7) . . . . ?
C74 N25 Fe3 N22 17.8(7) . . . . ?
C74 N25 Fe3 N31 122.0(7) . . . . ?
C74 N25 Fe3 N33 -102.8(15) . . . . ?
C74 C75 C76 C77 0.1(13) . . . . ?
C75 C76 C77 C78 0.5(14) . . . . ?
C76 C77 C78 N25 -0.1(13) . . . . ?
C76 C77 C78 C79 178.2(8) . . . . ?
C77 C78 C79 N26 -179.3(9) . . . . ?
C77 C78 C79 C80 2.7(14) . . . . ?
C78 N25 C74 C63 -177.6(7) . . . . ?
C78 N25 C74 C75 1.7(11) . . . . ?
C78 N25 C74 Fe3 -147.8(10) . . . . ?
C78 N25 Fe3 N22 160.9(8) . . . . ?
C78 N25 Fe3 N31 -94.9(10) . . . . ?
C78 N25 Fe3 N33 40(2) . . . . ?
C78 C79 C80 C81 179.6(8) . . . . ?
C79 N26 C83 C82 -0.7(17) . . . . ?
C79 C80 C81 C82 -0.8(13) . . . . ?
C80 C81 C82 C83 -0.8(14) . . . . ?
C81 C82 C83 N26 1.6(16) . . . . ?
C83 N26 C79 C78 -179.1(9) . . . . ?
C83 N26 C79 C80 -1.1(14) . . . . ?
C91 C92 C94 N33 -150.6(8) . . . . ?
C91 C92 C94 C95 34.2(13) . . . . ?
C91 C92 C94 Fe3 -175.1(10) . . . . ?
C91 C93 C104 N35 -175.6(8) . . . . ?
C91 C93 C104 C105 4.4(14) . . . . ?
C92 N31 N32 Fe1 -168.7(6) . . . . ?
C92 N31 N32 C93 2.4(8) . . . . ?
C92 C91 C93 N32 2.7(8) . . . . ?
C92 C91 C93 C104 179.9(8) . . . . ?
C92 C94 C95 C96 179.8(8) . . . . ?
C93 C91 C92 N31 -1.2(8) . . . . ?
C93 C91 C92 C94 -176.9(8) . . . . ?
C93 C91 C92 Fe3 16(2) . . . . ?
C93 C104 C105 C106 -178.8(8) . . . . ?
C94 N33 C98 C97 0.9(12) . . . . ?
C94 N33 C98 C99A 178.5(7) . . . . ?
C94 N33 Fe3 N22 128.4(7) . . . . ?
C94 N33 Fe3 N25 -112.3(15) . . . . ?
C94 N33 Fe3 N31 23.1(8) . . . . ?
C94 C95 C96 C97 -4.1(14) . . . . ?
C95 C96 C97 C98 1.9(14) . . . . ?
C96 C97 C98 N33 -0.3(14) . . . . ?
C96 C97 C98 C99A -177.7(9) . . . . ?
C97 C98 C99A N34A 157.4(9) . . . . ?
C97 C98 C99A C10B -18.6(14) . . . . ?
C98 N33 C94 C92 -178.3(7) . . . . ?
C98 N33 C94 C95 -3.5(13) . . . . ?
C98 N33 C94 Fe3 -146.0(10) . . . . ?
C98 N33 Fe3 N22 -94.8(11) . . . . ?
C98 N33 Fe3 N25 24(2) . . . . ?
C98 N33 Fe3 N31 159.9(8) . . . . ?
C98 C99A N34A C0AA 179.3(10) . . . . ?
C98 C99A C10B C11A 178.2(10) . . . . ?
C99A N34A C0AA C12A 3.0(19) . . . . ?
C11A C12A C0AA N34A 1(2) . . . . ?
C12A C11A C10B C99A 1.6(19) . . . . ?
N34A C99A C10B C11A 2.2(17) . . . . ?
C10B C99A N34A C0AA -4.4(16) . . . . ?
C10B C11A C12A C0AA -3.1(19) . . . . ?
C104 N35 C108 C107 1.9(11) . . . . ?
C104 N35 C108 C109 -176.8(6) . . . . ?
C104 C105 C106 C107 -0.1(12) . . . . ?
C105 C106 C107 C108 -0.2(12) . . . . ?
C106 C107 C108 N35 -0.7(12) . . . . ?
C106 C107 C108 C109 177.7(8) . . . . ?
C107 C108 C109 N36 -173.0(8) . . . . ?
C107 C108 C109 C110 7.0(13) . . . . ?
C108 N35 C104 C93 177.9(6) . . . . ?
C108 N35 C104 C105 -2.2(11) . . . . ?
C108 C109 C110 C111 -179.0(8) . . . . ?
C109 N36 C113 C112 -1.0(12) . . . . ?
C109 C110 C111 C112 -0.8(13) . . . . ?
C110 C111 C112 C113 -0.2(14) . . . . ?
C111 C112 C113 N36 1.2(14) . . . . ?
C113 N36 C109 C108 179.8(7) . . . . ?
C113 N36 C109 C110 -0.1(12) . . . . ?
Fe3 N22 C63 C61 162.7(7) . . . . ?
Fe3 N22 C63 C74 -14.4(9) . . . . ?
Fe3 N25 C74 C63 -29.8(9) . . . . ?
Fe3 N25 C74 C75 149.5(8) . . . . ?
Fe3 N25 C78 C77 -138.4(10) . . . . ?
Fe3 N25 C78 C79 43.2(12) . . . . ?
Fe3 N31 N32 Fe1 28(2) . . . . ?
Fe3 N31 N32 C93 -161.4(15) . . . . ?
Fe3 N31 C92 C91 172.5(7) . . . . ?
Fe3 N31 C92 C94 -11.3(9) . . . . ?
Fe3 N33 C94 C92 -32.3(9) . . . . ?
Fe3 N33 C94 C95 142.5(10) . . . . ?
Fe3 N33 C98 C97 -129.8(11) . . . . ?
Fe3 N33 C98 C99A 47.8(13) . . . . ?
Fe3 C74 C75 C76 54(2) . . . . ?
Fe3 C92 C94 N33 24.5(7) . . . . ?
Fe3 C92 C94 C95 -150.7(9) . . . . ?
Fe3 C94 C95 C96 70.7(18) . . . . ?

_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_tr_2013_fe3_200k_20ps
_database_code_depnum_ccdc_archive 'CCDC 1942226'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_200k_20ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_200k_20ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_200k_20ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.304 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_200k_20ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        277 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_200k_20ps 
;
PROBLEM: FCF-based   Twin Law ( 1 1 0)[ 3 5 1] Est.d BASF       0.96 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_200k_20ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.68 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_200k_20ps_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.74 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_200k_20ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT094_tr_2013_fe3_200k_20ps 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.09 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_200k_20ps 
;
PROBLEM: Hirshfeld Test Diff for    N1       --C2       .        5.4 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_200k_20ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N31      .       0.18 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_200k_20ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_200k_20ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_200k_20ps 
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.157 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_200k_20ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01318 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_200k_20ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    245.937 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 06:07 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1967.48
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4001
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3039
_diffrn_reflns_av_unetI/netI     0.3093
_diffrn_reflns_Laue_measured_fraction_full 0.694
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121892
_diffrn_reflns_point_group_measured_fraction_full 0.694
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        22.813
_diffrn_reflns_theta_max         22.813
_diffrn_reflns_theta_min         1.773
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.694
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5085
_reflns_number_total             8375
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2290
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.011
_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)+(0.1320P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
 C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82),
  C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A),
 C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110), C111(H111),
 C112(H112), C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50270(4) 0.17484(6) 0.26761(4) 0.0661(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48455(4) 0.59031(6) 0.23145(4) 0.0625(4) Uani 1 1 d . . . . .
N1 N 0.4954(3) 0.2473(4) 0.2052(2) 0.0663(16) Uani 1 1 d . . . . .
N2 N 0.4512(3) 0.2874(3) 0.1664(2) 0.0644(15) Uani 1 1 d . . . . .
H2 H 0.413804 0.292712 0.165905 0.077 Uiso 1 1 calc R . . . .
N3 N 0.5825(3) 0.1749(4) 0.2695(3) 0.0715(16) Uani 1 1 d . . . . .
N4 N 0.5383(3) 0.1013(4) 0.3304(2) 0.0741(16) Uani 1 1 d . . . . .
N5 N 0.3884(3) 0.4155(4) 0.0888(2) 0.0623(15) Uani 1 1 d . . . . .
N6 N 0.2940(3) 0.4947(4) 0.1034(3) 0.0806(17) Uani 1 1 d . . . . .
N11 N 0.3915(3) 0.4407(4) 0.1986(2) 0.0621(15) Uani 1 1 d . . . . .
H11 H 0.394538 0.425369 0.167401 0.075 Uiso 1 1 calc R . . . .
N12 N 0.4259(2) 0.5006(3) 0.2312(2) 0.0555(13) Uani 1 1 d . . . . .
N13 N 0.3254(3) 0.2860(4) 0.1570(2) 0.0695(16) Uani 1 1 d . . . . .
N14 N 0.3582(4) 0.1899(4) 0.0883(3) 0.094(2) Uani 1 1 d . . . . .
N15 N 0.4794(3) 0.6090(4) 0.3003(2) 0.0629(15) Uani 1 1 d . . . . .
N16 N 0.5401(3) 0.6883(4) 0.2546(3) 0.0701(16) Uani 1 1 d . . . . .
N21 N 0.5527(2) 0.5111(3) 0.2479(3) 0.0616(15) Uani 1 1 d . . . . .
N22 N 0.5918(3) 0.4722(4) 0.2912(2) 0.0627(15) Uani 1 1 d . . . . .
N23 N 0.4888(3) 0.5769(4) 0.1620(2) 0.0611(15) Uani 1 1 d . . . . .
N24 N 0.4177(3) 0.6639(3) 0.1901(2) 0.0654(15) Uani 1 1 d . . . . .
N25 N 0.6678(3) 0.3407(4) 0.3571(3) 0.0785(18) Uani 1 1 d . . . . .
N26 N 0.6331(4) 0.2582(6) 0.4292(3) 0.119(3) Uani 1 1 d . . . . .
N31 N 0.5409(3) 0.3315(4) 0.3441(3) 0.0660(15) Uani 1 1 d . . . . .
N32 N 0.5014(3) 0.2723(4) 0.3151(2) 0.0635(15) Uani 1 1 d . . . . .
N33 N 0.5903(3) 0.4866(4) 0.4011(2) 0.0746(16) Uani 1 1 d . . . . .
N35 N 0.4234(3) 0.1662(4) 0.2672(2) 0.0616(15) Uani 1 1 d . . . . .
N36 N 0.4743(3) 0.0772(4) 0.2189(2) 0.0727(16) Uani 1 1 d . . . . .
C1 C 0.5315(4) 0.3017(5) 0.1434(3) 0.074(2) Uani 1 1 d . . . . .
H1 H 0.558065 0.317317 0.124822 0.088 Uiso 1 1 calc R . . . .
C2 C 0.5463(4) 0.2560(5) 0.1926(3) 0.067(2) Uani 1 1 d . . . . .
C3 C 0.4709(4) 0.3190(4) 0.1279(3) 0.0672(19) Uani 1 1 d . . . . .
C4 C 0.5977(4) 0.2149(5) 0.2306(3) 0.075(2) Uani 1 1 d . . . . .
C5 C 0.6555(5) 0.2120(5) 0.2300(4) 0.086(2) Uani 1 1 d . . . . .
H5 H 0.665691 0.242552 0.202956 0.103 Uiso 1 1 calc R . . . .
C6 C 0.6982(4) 0.1646(6) 0.2687(4) 0.099(3) Uani 1 1 d . . . . .
H6 H 0.738454 0.161713 0.268744 0.119 Uiso 1 1 calc R . . . .
C7 C 0.6830(4) 0.1204(6) 0.3083(3) 0.089(2) Uani 1 1 d . . . . .
H7 H 0.712529 0.087132 0.335523 0.106 Uiso 1 1 calc R . . . .
C8 C 0.6245(4) 0.1258(5) 0.3073(3) 0.077(2) Uani 1 1 d . . . . .
C9 C 0.5985(5) 0.0841(5) 0.3435(4) 0.085(2) Uani 1 1 d . . . . .
C10 C 0.6295(4) 0.0316(6) 0.3864(4) 0.098(3) Uani 1 1 d . . . . .
H10 H 0.671364 0.019783 0.394386 0.117 Uiso 1 1 calc R . . . .
C11 C 0.5997(5) -0.0039(6) 0.4178(4) 0.107(3) Uani 1 1 d . . . . .
H11A H 0.620942 -0.040367 0.447645 0.129 Uiso 1 1 calc R . . . .
C12 C 0.5397(5) 0.0132(6) 0.4062(4) 0.104(3) Uani 1 1 d . . . . .
H12 H 0.518426 -0.010757 0.427592 0.125 Uiso 1 1 calc R . . . .
C13 C 0.5105(4) 0.0668(5) 0.3618(3) 0.090(2) Uani 1 1 d . . . . .
H13 H 0.468735 0.079402 0.353487 0.108 Uiso 1 1 calc R . . . .
C14 C 0.4300(4) 0.3643(5) 0.0805(3) 0.0682(19) Uani 1 1 d . . . . .
C15 C 0.4318(3) 0.3490(5) 0.0292(3) 0.0700(19) Uani 1 1 d . . . . .
H15 H 0.461599 0.311672 0.024336 0.084 Uiso 1 1 calc R . . . .
C16 C 0.3901(4) 0.3887(5) -0.0137(3) 0.077(2) Uani 1 1 d . . . . .
H16 H 0.390606 0.379360 -0.049309 0.092 Uiso 1 1 calc R . . . .
C17 C 0.3480(4) 0.4409(5) -0.0067(3) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.318782 0.469002 -0.036882 0.088 Uiso 1 1 calc R . . . .
C18 C 0.3478(3) 0.4533(5) 0.0459(3) 0.0641(19) Uani 1 1 d . . . . .
C19 C 0.3010(3) 0.5082(5) 0.0561(3) 0.072(2) Uani 1 1 d . . . . .
C20 C 0.2659(4) 0.5661(5) 0.0184(3) 0.083(2) Uani 1 1 d . . . . .
H20 H 0.272631 0.575961 -0.014757 0.099 Uiso 1 1 calc R . . . .
C21 C 0.2212(4) 0.6090(5) 0.0294(4) 0.092(2) Uani 1 1 d . . . . .
H21 H 0.196034 0.648823 0.003467 0.111 Uiso 1 1 calc R . . . .
C22 C 0.2117(4) 0.5955(5) 0.0779(4) 0.089(2) Uani 1 1 d . . . . .
H22 H 0.180373 0.624545 0.086024 0.107 Uiso 1 1 calc R . . . .
C23 C 0.2497(4) 0.5386(6) 0.1131(3) 0.091(2) Uani 1 1 d . . . . .
H23 H 0.244545 0.529189 0.146922 0.110 Uiso 1 1 calc R . . . .
C31 C 0.3612(3) 0.4447(5) 0.2676(3) 0.0638(19) Uani 1 1 d . . . . .
H31 H 0.340119 0.434400 0.291891 0.077 Uiso 1 1 calc R . . . .
C32 C 0.3513(3) 0.4057(5) 0.2187(3) 0.0625(18) Uani 1 1 d . . . . .
C33 C 0.4074(3) 0.5014(5) 0.2744(3) 0.0622(18) Uani 1 1 d . . . . .
C34 C 0.3091(4) 0.3401(5) 0.1889(3) 0.0648(19) Uani 1 1 d . . . . .
C35 C 0.2525(4) 0.3356(5) 0.1948(3) 0.078(2) Uani 1 1 d . . . . .
H35 H 0.242649 0.375068 0.218281 0.094 Uiso 1 1 calc R . . . .
C36 C 0.2120(4) 0.2751(6) 0.1670(3) 0.084(2) Uani 1 1 d . . . . .
H36 H 0.173446 0.270721 0.170689 0.101 Uiso 1 1 calc R . . . .
C37 C 0.2278(4) 0.2199(5) 0.1332(3) 0.084(2) Uani 1 1 d . . . . .
H37 H 0.199812 0.177004 0.113055 0.101 Uiso 1 1 calc R . . . .
C38 C 0.2853(4) 0.2261(5) 0.1281(3) 0.072(2) Uani 1 1 d . . . . .
C39 C 0.3048(4) 0.1728(5) 0.0914(3) 0.074(2) Uani 1 1 d . . . . .
C40 C 0.2676(4) 0.1108(6) 0.0602(4) 0.090(2) Uani 1 1 d . . . . .
H40 H 0.228766 0.100324 0.062397 0.107 Uiso 1 1 calc R . . . .
C41 C 0.2874(5) 0.0635(6) 0.0253(4) 0.106(3) Uani 1 1 d . . . . .
H41 H 0.262467 0.018891 0.003627 0.127 Uiso 1 1 calc R . . . .
C42 C 0.3422(5) 0.0801(6) 0.0216(4) 0.103(3) Uani 1 1 d . . . . .
H42 H 0.356143 0.048869 -0.002898 0.123 Uiso 1 1 calc R . . . .
C43 C 0.3763(4) 0.1433(6) 0.0544(4) 0.107(3) Uani 1 1 d . . . . .
H43 H 0.415374 0.154773 0.052951 0.128 Uiso 1 1 calc R . . . .
C44 C 0.4390(3) 0.5647(5) 0.3153(3) 0.0620(18) Uani 1 1 d . . . . .
C45 C 0.4305(3) 0.5816(5) 0.3631(3) 0.076(2) Uani 1 1 d . . . . .
H45 H 0.402118 0.549255 0.373654 0.091 Uiso 1 1 calc R . . . .
C46 C 0.4648(4) 0.6479(6) 0.3959(3) 0.083(2) Uani 1 1 d . . . . .
H46 H 0.460244 0.660947 0.429607 0.100 Uiso 1 1 calc R . . . .
C47 C 0.5052(4) 0.6943(5) 0.3798(3) 0.082(2) Uani 1 1 d . . . . .
H47 H 0.528716 0.739637 0.401949 0.099 Uiso 1 1 calc R . . . .
C48 C 0.5109(3) 0.6740(5) 0.3313(3) 0.071(2) Uani 1 1 d . . . . .
C49 C 0.5490(3) 0.7165(5) 0.3055(3) 0.075(2) Uani 1 1 d . . . . .
C50 C 0.5878(4) 0.7847(6) 0.3280(3) 0.096(3) Uani 1 1 d . . . . .
H50 H 0.592003 0.806031 0.363059 0.115 Uiso 1 1 calc R . . . .
C51 C 0.6201(5) 0.8213(6) 0.2996(4) 0.116(3) Uani 1 1 d . . . . .
H51 H 0.648086 0.866983 0.315133 0.139 Uiso 1 1 calc R . . . .
C52 C 0.6117(4) 0.7912(6) 0.2483(4) 0.104(3) Uani 1 1 d . . . . .
H52 H 0.633816 0.816152 0.227858 0.125 Uiso 1 1 calc R . . . .
C53 C 0.5719(4) 0.7260(5) 0.2270(3) 0.086(2) Uani 1 1 d . . . . .
H53 H 0.566219 0.706102 0.191223 0.103 Uiso 1 1 calc R . . . .
C61 C 0.6245(4) 0.4458(5) 0.2243(3) 0.074(2) Uani 1 1 d . . . . .
H61 H 0.647763 0.425090 0.203728 0.089 Uiso 1 1 calc R . . . .
C62 C 0.5727(4) 0.4935(5) 0.2067(3) 0.0641(19) Uani 1 1 d . . . . .
C63 C 0.6354(4) 0.4344(5) 0.2785(3) 0.074(2) Uani 1 1 d . . . . .
C64 C 0.5343(4) 0.5302(4) 0.1555(3) 0.0643(19) Uani 1 1 d . . . . .
C65 C 0.5384(4) 0.5221(5) 0.1046(3) 0.073(2) Uani 1 1 d . . . . .
H65 H 0.569813 0.488759 0.099177 0.088 Uiso 1 1 calc R . . . .
C66 C 0.4957(4) 0.5635(5) 0.0622(3) 0.078(2) Uani 1 1 d . . . . .
H66 H 0.497655 0.558258 0.026862 0.094 Uiso 1 1 calc R . . . .
C67 C 0.4508(4) 0.6118(5) 0.0686(3) 0.0682(19) Uani 1 1 d . . . . .
H67 H 0.421450 0.640322 0.038638 0.082 Uiso 1 1 calc R . . . .
C68 C 0.4493(4) 0.6178(5) 0.1199(3) 0.0619(18) Uani 1 1 d . . . . .
C69 C 0.4059(4) 0.6685(5) 0.1362(3) 0.068(2) Uani 1 1 d . . . . .
C70 C 0.3600(4) 0.7155(5) 0.1026(3) 0.079(2) Uani 1 1 d . . . . .
H70 H 0.354356 0.718481 0.064982 0.095 Uiso 1 1 calc R . . . .
C71 C 0.3211(4) 0.7593(5) 0.1221(4) 0.094(3) Uani 1 1 d . . . . .
H71 H 0.287524 0.791140 0.098484 0.113 Uiso 1 1 calc R . . . .
C72 C 0.3330(4) 0.7553(5) 0.1780(4) 0.089(2) Uani 1 1 d . . . . .
H72 H 0.308015 0.785923 0.193437 0.107 Uiso 1 1 calc R . . . .
C73 C 0.3799(4) 0.7080(5) 0.2095(3) 0.076(2) Uani 1 1 d . . . . .
H73 H 0.387020 0.705220 0.247451 0.091 Uiso 1 1 calc R . . . .
C74 C 0.6827(4) 0.3838(5) 0.3193(4) 0.082(2) Uani 1 1 d . . . . .
C75 C 0.7410(5) 0.3829(6) 0.3181(4) 0.101(3) Uani 1 1 d . . . . .
H75 H 0.750324 0.411853 0.290088 0.121 Uiso 1 1 calc R . . . .
C76 C 0.7860(4) 0.3377(7) 0.3598(5) 0.110(3) Uani 1 1 d . . . . .
H76 H 0.826795 0.336652 0.361031 0.131 Uiso 1 1 calc R . . . .
C77 C 0.7702(5) 0.2962(6) 0.3976(4) 0.106(3) Uani 1 1 d . . . . .
H77 H 0.800153 0.264577 0.425386 0.128 Uiso 1 1 calc R . . . .
C78 C 0.7119(4) 0.2981(6) 0.3971(4) 0.086(2) Uani 1 1 d . . . . .
C79 C 0.6918(5) 0.2530(5) 0.4361(4) 0.085(2) Uani 1 1 d . . . . .
C80 C 0.7306(4) 0.2069(6) 0.4791(4) 0.094(2) Uani 1 1 d . . . . .
H80 H 0.772351 0.202273 0.483841 0.112 Uiso 1 1 calc R . . . .
C81 C 0.7091(6) 0.1686(6) 0.5141(4) 0.103(3) Uani 1 1 d . . . . .
H81 H 0.736180 0.138060 0.544424 0.123 Uiso 1 1 calc R . . . .
C82 C 0.6492(6) 0.1724(6) 0.5072(3) 0.102(3) Uani 1 1 d . . . . .
H82 H 0.633274 0.144189 0.531449 0.123 Uiso 1 1 calc R . . . .
C83 C 0.6136(5) 0.2188(7) 0.4639(4) 0.124(3) Uani 1 1 d . . . . .
H83 H 0.571549 0.222929 0.458325 0.149 Uiso 1 1 calc R . . . .
C91 C 0.4606(4) 0.3382(5) 0.3685(3) 0.0660(19) Uani 1 1 d . . . . .
H91 H 0.433665 0.354137 0.386589 0.079 Uiso 1 1 calc R . . . .
C92 C 0.5173(4) 0.3719(5) 0.3762(3) 0.069(2) Uani 1 1 d . . . . .
C93 C 0.4522(4) 0.2773(5) 0.3293(3) 0.0646(19) Uani 1 1 d . . . . .
C94 C 0.5531(4) 0.4382(5) 0.4167(3) 0.071(2) Uani 1 1 d . . . . .
C95 C 0.5465(4) 0.4411(5) 0.4655(4) 0.099(3) Uani 1 1 d . . . . .
H95 H 0.519938 0.402686 0.474572 0.118 Uiso 1 1 calc R . . . .
C96 C 0.5808(5) 0.5036(7) 0.5019(3) 0.109(3) Uani 1 1 d . . . . .
H96 H 0.576480 0.511136 0.536255 0.131 Uiso 1 1 calc R . . . .
C97 C 0.6200(4) 0.5531(6) 0.4880(3) 0.094(3) Uani 1 1 d . . . . .
H97 H 0.644922 0.594159 0.513147 0.113 Uiso 1 1 calc R . . . .
C98 C 0.6239(4) 0.5443(5) 0.4375(3) 0.076(2) Uani 1 1 d . . . . .
C99A C 0.6673(4) 0.5942(6) 0.4208(4) 0.086(2) Uani 1 1 d . . . . .
C11A C 0.7345(6) 0.7097(8) 0.4314(5) 0.149(5) Uani 1 1 d . . . . .
H11B H 0.753190 0.760652 0.450630 0.179 Uiso 1 1 calc R . . . .
C12A C 0.7488(5) 0.6844(7) 0.3898(5) 0.129(4) Uani 1 1 d . . . . .
H12A H 0.776664 0.715468 0.377886 0.155 Uiso 1 1 calc R . . . .
N34A N 0.6819(4) 0.5666(5) 0.3797(3) 0.124(3) Uani 1 1 d . . . . .
C10B C 0.6947(6) 0.6668(7) 0.4480(4) 0.122(3) Uani 1 1 d . . . . .
H10B H 0.685627 0.687038 0.478454 0.146 Uiso 1 1 calc R . . . .
C104 C 0.4049(4) 0.2175(5) 0.3005(3) 0.0644(18) Uani 1 1 d . . . . .
C105 C 0.3482(4) 0.2088(5) 0.3047(3) 0.075(2) Uani 1 1 d . . . . .
H105 H 0.335749 0.245679 0.327814 0.090 Uiso 1 1 calc R . . . .
C106 C 0.3117(4) 0.1466(6) 0.2748(3) 0.087(2) Uani 1 1 d . . . . .
H106 H 0.272447 0.139767 0.276765 0.104 Uiso 1 1 calc R . . . .
C107 C 0.3293(4) 0.0917(5) 0.2412(3) 0.081(2) Uani 1 1 d . . . . .
H107 H 0.302948 0.047353 0.220656 0.097 Uiso 1 1 calc R . . . .
C108 C 0.3856(4) 0.1034(5) 0.2385(3) 0.070(2) Uani 1 1 d . . . . .
C109 C 0.4160(4) 0.0527(5) 0.2081(3) 0.077(2) Uani 1 1 d . . . . .
C110 C 0.3898(4) -0.0119(6) 0.1723(3) 0.094(3) Uani 1 1 d . . . . .
H110 H 0.348749 -0.028395 0.164692 0.113 Uiso 1 1 calc R . . . .
C111 C 0.4248(6) -0.0523(5) 0.1474(4) 0.107(3) Uani 1 1 d . . . . .
H111 H 0.407675 -0.097585 0.121982 0.128 Uiso 1 1 calc R . . . .
C112 C 0.4830(5) -0.0290(6) 0.1584(4) 0.106(3) Uani 1 1 d . . . . .
H112 H 0.507208 -0.057766 0.141294 0.128 Uiso 1 1 calc R . . . .
C113 C 0.5060(4) 0.0358(5) 0.1941(3) 0.086(2) Uani 1 1 d . . . . .
H113 H 0.547062 0.052497 0.201719 0.103 Uiso 1 1 calc R . . . .
B1 B 0.5413(6) 0.8017(7) 0.0820(5) 0.095(3) Uani 1 1 d . . . . .
F11 F 0.4910(3) 0.7993(3) 0.0948(3) 0.140(2) Uani 1 1 d . . . . .
F12 F 0.5275(5) 0.7978(5) 0.0298(3) 0.251(5) Uani 1 1 d . . . . .
F13 F 0.5790(2) 0.7325(3) 0.1055(2) 0.1140(15) Uani 1 1 d . . . . .
F14 F 0.5703(3) 0.8757(4) 0.1046(3) 0.163(3) Uani 1 1 d . . . . .
B2 B 0.7901(5) 0.9157(9) 0.3681(5) 0.099(3) Uani 1 1 d . . . . .
F21 F 0.7484(2) 0.9127(3) 0.39198(19) 0.1112(16) Uani 1 1 d . . . . .
F22 F 0.8407(3) 0.8741(5) 0.3964(4) 0.212(4) Uani 1 1 d . . . . .
F23 F 0.7678(4) 0.8783(5) 0.3191(3) 0.203(4) Uani 1 1 d . . . . .
F24 F 0.8070(2) 0.9977(4) 0.3640(2) 0.1161(16) Uani 1 1 d . . . . .
B3 B 0.2142(5) 0.9288(7) 0.1319(4) 0.075(3) Uani 1 1 d . . . . .
F31 F 0.1672(3) 0.8775(4) 0.1172(2) 0.141(2) Uani 1 1 d . . . . .
F32 F 0.25103(19) 0.9129(3) 0.18378(18) 0.0950(13) Uani 1 1 d . . . . .
F33 F 0.2460(2) 0.9248(3) 0.09793(18) 0.0927(13) Uani 1 1 d . . . . .
F34 F 0.1932(2) 1.0138(3) 0.1312(2) 0.1204(17) Uani 1 1 d . . . . .
B0AA B 0.5522(5) 0.8039(9) 0.5134(4) 0.099(3) Uani 1 1 d . . . . .
F5 F 0.4985(5) 0.8490(6) 0.4803(4) 0.227(4) Uani 1 1 d . . . . .
F6 F 0.5276(3) 0.7290(4) 0.5113(2) 0.160(3) Uani 1 1 d . . . . .
F1 F 0.5704(3) 0.8402(4) 0.5611(2) 0.152(2) Uani 1 1 d . . . . .
F2 F 0.5867(3) 0.8139(4) 0.4834(2) 0.148(2) Uani 1 1 d . . . . .
C0AA C 0.7211(5) 0.6119(9) 0.3655(5) 0.147(5) Uani 1 1 d . . . . .
H0AA H 0.730658 0.591270 0.335315 0.177 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6096(6) 0.4100(9) 0.3608(5) 0.084(7) Uani 0.087(4) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.937(6) . ?
Fe1 N3 1.862(6) . ?
Fe1 N4 1.929(6) . ?
Fe1 N32 1.955(6) . ?
Fe1 N35 1.870(6) . ?
Fe1 N36 1.930(6) . ?
Fe2 N12 1.948(5) . ?
Fe2 N15 1.876(5) . ?
Fe2 N16 1.945(6) . ?
Fe2 N21 1.937(6) . ?
Fe2 N23 1.872(5) . ?
Fe2 N24 1.931(6) . ?
N1 N2 1.323(7) . ?
N1 C2 1.359(8) . ?
N2 H2 0.8800 . ?
N2 C3 1.346(8) . ?
N3 C4 1.346(9) . ?
N3 C8 1.356(9) . ?
N4 C9 1.360(10) . ?
N4 C13 1.329(9) . ?
N5 C14 1.332(8) . ?
N5 C18 1.326(8) . ?
N6 C19 1.326(8) . ?
N6 C23 1.340(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.320(7) . ?
N11 C32 1.349(8) . ?
N12 C33 1.352(8) . ?
N13 C34 1.330(8) . ?
N13 C38 1.344(9) . ?
N14 C39 1.316(9) . ?
N14 C43 1.326(10) . ?
N15 C44 1.338(8) . ?
N15 C48 1.335(8) . ?
N16 C49 1.350(9) . ?
N16 C53 1.344(9) . ?
N21 N22 1.325(7) . ?
N21 C62 1.352(8) . ?
N22 C63 1.322(9) . ?
N22 Fe3 1.970(13) . ?
N23 C64 1.351(8) . ?
N23 C68 1.324(8) . ?
N24 C69 1.344(9) . ?
N24 C73 1.353(9) . ?
N25 C74 1.339(9) . ?
N25 C78 1.356(10) . ?
N25 Fe3 1.767(14) . ?
N26 C79 1.332(11) . ?
N26 C83 1.306(11) . ?
N31 N32 1.330(7) . ?
N31 C92 1.317(8) . ?
N31 Fe3 1.939(15) . ?
N32 C93 1.340(8) . ?
N33 C94 1.319(9) . ?
N33 C98 1.339(9) . ?
N33 Fe3 1.746(14) . ?
N35 C104 1.357(8) . ?
N35 C108 1.347(9) . ?
N36 C109 1.354(9) . ?
N36 C113 1.316(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.401(10) . ?
C1 C3 1.364(10) . ?
C2 C4 1.416(11) . ?
C3 C14 1.453(10) . ?
C4 C5 1.368(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.360(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(10) . ?
C8 C9 1.450(11) . ?
C9 C10 1.367(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(12) . ?
C11 H11A 0.9500 . ?
C11 C12 1.362(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.350(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.338(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(9) . ?
C18 C19 1.485(10) . ?
C19 C20 1.370(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.357(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.352(10) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.360(9) . ?
C31 C33 1.355(9) . ?
C32 C34 1.436(10) . ?
C33 C44 1.444(9) . ?
C34 C35 1.396(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.347(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.409(10) . ?
C38 C39 1.457(10) . ?
C39 C40 1.355(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.352(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.355(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.369(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.364(9) . ?
C48 C49 1.455(10) . ?
C49 C50 1.377(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.360(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.370(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.350(10) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.356(10) . ?
C61 C63 1.364(10) . ?
C62 C64 1.444(10) . ?
C63 C74 1.465(11) . ?
C63 Fe3 2.474(15) . ?
C64 C65 1.379(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.364(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.350(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.364(9) . ?
C68 C69 1.464(10) . ?
C69 C70 1.338(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.374(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.394(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.336(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(11) . ?
C74 Fe3 2.378(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.407(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.338(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.369(12) . ?
C78 C79 1.447(12) . ?
C79 C80 1.369(11) . ?
C80 H80 0.9500 . ?
C80 C81 1.333(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.359(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.352(12) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.378(10) . ?
C91 C93 1.351(9) . ?
C92 C94 1.497(10) . ?
C92 Fe3 2.419(16) . ?
C93 C104 1.436(10) . ?
C94 C95 1.344(10) . ?
C94 Fe3 2.344(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.394(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.342(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.368(10) . ?
C98 C99A 1.464(11) . ?
C99A N34A 1.314(10) . ?
C99A C10B 1.357(11) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.311(12) . ?
C11A C10B 1.338(13) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.333(12) . ?
N34A C0AA 1.313(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.384(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.338(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.385(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.365(10) . ?
C108 C109 1.469(11) . ?
C109 C110 1.356(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.367(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.346(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.342(11) . ?
C113 H113 0.9500 . ?
B1 F11 1.340(12) . ?
B1 F12 1.294(12) . ?
B1 F13 1.382(11) . ?
B1 F14 1.349(11) . ?
B2 F21 1.341(11) . ?
B2 F22 1.324(13) . ?
B2 F23 1.336(12) . ?
B2 F24 1.336(12) . ?
B3 F31 1.301(10) . ?
B3 F32 1.354(10) . ?
B3 F33 1.354(9) . ?
B3 F34 1.392(10) . ?
B0AA F5 1.434(13) . ?
B0AA F6 1.281(12) . ?
B0AA F1 1.298(12) . ?
B0AA F2 1.325(11) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N32 94.8(2) . . ?
N3 Fe1 N1 79.0(3) . . ?
N3 Fe1 N4 81.2(3) . . ?
N3 Fe1 N32 103.1(3) . . ?
N3 Fe1 N35 175.8(3) . . ?
N3 Fe1 N36 97.3(3) . . ?
N4 Fe1 N1 160.2(3) . . ?
N4 Fe1 N32 90.1(2) . . ?
N4 Fe1 N36 93.2(2) . . ?
N35 Fe1 N1 104.2(3) . . ?
N35 Fe1 N4 95.5(3) . . ?
N35 Fe1 N32 79.4(3) . . ?
N35 Fe1 N36 80.2(3) . . ?
N36 Fe1 N1 88.8(2) . . ?
N36 Fe1 N32 159.6(3) . . ?
N15 Fe2 N12 79.9(3) . . ?
N15 Fe2 N16 81.2(3) . . ?
N15 Fe2 N21 102.3(2) . . ?
N15 Fe2 N24 97.7(2) . . ?
N16 Fe2 N12 161.0(3) . . ?
N21 Fe2 N12 95.0(2) . . ?
N21 Fe2 N16 90.1(2) . . ?
N23 Fe2 N12 101.6(2) . . ?
N23 Fe2 N15 177.4(3) . . ?
N23 Fe2 N16 97.3(2) . . ?
N23 Fe2 N21 79.8(3) . . ?
N23 Fe2 N24 80.3(3) . . ?
N24 Fe2 N12 88.6(2) . . ?
N24 Fe2 N16 92.8(2) . . ?
N24 Fe2 N21 160.1(3) . . ?
N2 N1 Fe1 136.8(5) . . ?
N2 N1 C2 106.7(6) . . ?
C2 N1 Fe1 116.2(5) . . ?
N1 N2 H2 124.4 . . ?
N1 N2 C3 111.1(6) . . ?
C3 N2 H2 124.4 . . ?
C4 N3 Fe1 121.2(6) . . ?
C4 N3 C8 119.2(7) . . ?
C8 N3 Fe1 119.3(6) . . ?
C9 N4 Fe1 115.4(6) . . ?
C13 N4 Fe1 127.0(6) . . ?
C13 N4 C9 117.6(7) . . ?
C18 N5 C14 118.1(6) . . ?
C19 N6 C23 117.5(7) . . ?
N12 N11 H11 123.8 . . ?
N12 N11 C32 112.3(5) . . ?
C32 N11 H11 123.8 . . ?
N11 N12 Fe2 140.0(5) . . ?
N11 N12 C33 104.0(5) . . ?
C33 N12 Fe2 115.5(5) . . ?
C34 N13 C38 118.8(7) . . ?
C39 N14 C43 118.4(7) . . ?
C44 N15 Fe2 120.1(5) . . ?
C48 N15 Fe2 119.3(5) . . ?
C48 N15 C44 120.1(6) . . ?
C49 N16 Fe2 114.1(5) . . ?
C53 N16 Fe2 127.3(5) . . ?
C53 N16 C49 118.4(6) . . ?
N22 N21 Fe2 138.1(5) . . ?
N22 N21 C62 105.3(5) . . ?
C62 N21 Fe2 116.3(5) . . ?
N21 N22 Fe3 150.3(6) . . ?
C63 N22 N21 110.3(5) . . ?
C63 N22 Fe3 95.4(6) . . ?
C64 N23 Fe2 120.0(5) . . ?
C68 N23 Fe2 119.7(5) . . ?
C68 N23 C64 120.1(6) . . ?
C69 N24 Fe2 116.4(5) . . ?
C69 N24 C73 116.9(6) . . ?
C73 N24 Fe2 126.6(5) . . ?
C74 N25 C78 118.9(7) . . ?
C74 N25 Fe3 99.0(7) . . ?
C78 N25 Fe3 130.1(7) . . ?
C83 N26 C79 118.9(8) . . ?
N32 N31 Fe3 155.9(7) . . ?
C92 N31 N32 108.7(6) . . ?
C92 N31 Fe3 94.0(7) . . ?
N31 N32 Fe1 136.3(6) . . ?
N31 N32 C93 107.5(6) . . ?
C93 N32 Fe1 115.6(6) . . ?
C94 N33 C98 116.2(6) . . ?
C94 N33 Fe3 98.8(7) . . ?
C98 N33 Fe3 131.5(7) . . ?
C104 N35 Fe1 120.2(5) . . ?
C108 N35 Fe1 121.0(5) . . ?
C108 N35 C104 118.5(6) . . ?
C109 N36 Fe1 116.2(5) . . ?
C113 N36 Fe1 125.4(6) . . ?
C113 N36 C109 118.3(7) . . ?
C2 C1 H1 127.3 . . ?
C3 C1 H1 127.3 . . ?
C3 C1 C2 105.4(7) . . ?
N1 C2 C1 108.8(7) . . ?
N1 C2 C4 113.1(7) . . ?
C1 C2 C4 138.1(8) . . ?
N2 C3 C1 107.9(6) . . ?
N2 C3 C14 121.0(7) . . ?
C1 C3 C14 131.0(8) . . ?
N3 C4 C2 110.3(7) . . ?
N3 C4 C5 121.8(8) . . ?
C5 C4 C2 127.8(9) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(8) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(8) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(8) . . ?
C8 C7 H7 120.7 . . ?
N3 C8 C7 121.1(8) . . ?
N3 C8 C9 110.8(8) . . ?
C7 C8 C9 128.0(9) . . ?
N4 C9 C8 113.2(8) . . ?
N4 C9 C10 121.9(9) . . ?
C10 C9 C8 125.0(10) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(9) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 C10 120.1(9) . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(9) . . ?
C13 C12 H12 121.1 . . ?
N4 C13 C12 123.2(8) . . ?
N4 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N5 C14 C3 116.5(6) . . ?
N5 C14 C15 122.5(7) . . ?
C15 C14 C3 120.9(7) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(7) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(7) . . ?
C18 C17 H17 120.6 . . ?
N5 C18 C17 121.7(7) . . ?
N5 C18 C19 117.0(6) . . ?
C17 C18 C19 121.2(7) . . ?
N6 C19 C18 115.2(7) . . ?
N6 C19 C20 122.4(7) . . ?
C20 C19 C18 122.3(8) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.4(8) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(8) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 121.9 . . ?
C23 C22 C21 116.3(8) . . ?
C23 C22 H22 121.9 . . ?
N6 C23 C22 124.5(7) . . ?
N6 C23 H23 117.7 . . ?
C22 C23 H23 117.7 . . ?
C32 C31 H31 127.2 . . ?
C33 C31 H31 127.2 . . ?
C33 C31 C32 105.6(6) . . ?
N11 C32 C31 106.5(6) . . ?
N11 C32 C34 120.9(7) . . ?
C31 C32 C34 132.6(7) . . ?
N12 C33 C31 111.5(6) . . ?
N12 C33 C44 113.3(6) . . ?
C31 C33 C44 135.1(7) . . ?
N13 C34 C32 118.8(7) . . ?
N13 C34 C35 122.6(7) . . ?
C35 C34 C32 118.6(8) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(7) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.4(8) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.7(7) . . ?
C38 C37 H37 119.6 . . ?
N13 C38 C37 119.9(7) . . ?
N13 C38 C39 115.8(8) . . ?
C37 C38 C39 124.3(8) . . ?
N14 C39 C38 117.4(7) . . ?
N14 C39 C40 122.1(8) . . ?
C40 C39 C38 120.4(9) . . ?
C39 C40 H40 120.9 . . ?
C39 C40 C41 118.3(8) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.5(8) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 121.4 . . ?
C41 C42 C43 117.1(8) . . ?
C43 C42 H42 121.4 . . ?
N14 C43 C42 123.6(9) . . ?
N14 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?
N15 C44 C33 110.9(6) . . ?
N15 C44 C45 121.7(7) . . ?
C45 C44 C33 127.4(7) . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.8(7) . . ?
C46 C45 H45 121.1 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(7) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.7(7) . . ?
C48 C47 H47 120.7 . . ?
N15 C48 C47 121.5(7) . . ?
N15 C48 C49 110.7(7) . . ?
C47 C48 C49 127.8(8) . . ?
N16 C49 C48 114.3(7) . . ?
N16 C49 C50 121.0(7) . . ?
C50 C49 C48 124.5(8) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(8) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.0(8) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.6(8) . . ?
C53 C52 H52 120.2 . . ?
N16 C53 C52 122.2(7) . . ?
N16 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C62 C61 H61 128.1 . . ?
C62 C61 C63 103.9(7) . . ?
C63 C61 H61 128.1 . . ?
N21 C62 C61 111.2(6) . . ?
N21 C62 C64 112.8(7) . . ?
C61 C62 C64 136.1(7) . . ?
N22 C63 C61 109.4(7) . . ?
N22 C63 C74 120.3(7) . . ?
N22 C63 Fe3 52.5(5) . . ?
C61 C63 C74 130.1(8) . . ?
C61 C63 Fe3 156.5(7) . . ?
C74 C63 Fe3 68.9(5) . . ?
N23 C64 C62 110.6(6) . . ?
N23 C64 C65 120.1(7) . . ?
C65 C64 C62 129.2(8) . . ?
C64 C65 H65 121.2 . . ?
C66 C65 C64 117.6(7) . . ?
C66 C65 H65 121.2 . . ?
C65 C66 H66 118.7 . . ?
C67 C66 C65 122.7(7) . . ?
C67 C66 H66 118.7 . . ?
C66 C67 H67 121.5 . . ?
C66 C67 C68 117.0(7) . . ?
C68 C67 H67 121.5 . . ?
N23 C68 C67 122.4(7) . . ?
N23 C68 C69 111.5(6) . . ?
C67 C68 C69 126.1(8) . . ?
N24 C69 C68 112.0(7) . . ?
C70 C69 N24 122.7(7) . . ?
C70 C69 C68 125.3(8) . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.5(7) . . ?
C71 C70 H70 119.8 . . ?
C70 C71 H71 121.4 . . ?
C70 C71 C72 117.3(8) . . ?
C72 C71 H71 121.4 . . ?
C71 C72 H72 120.3 . . ?
C73 C72 C71 119.4(8) . . ?
C73 C72 H72 120.3 . . ?
N24 C73 H73 118.4 . . ?
C72 C73 N24 123.1(7) . . ?
C72 C73 H73 118.4 . . ?
N25 C74 C63 118.2(7) . . ?
N25 C74 C75 122.2(8) . . ?
N25 C74 Fe3 47.2(5) . . ?
C63 C74 Fe3 76.0(6) . . ?
C75 C74 C63 119.6(9) . . ?
C75 C74 Fe3 153.8(7) . . ?
C74 C75 H75 121.0 . . ?
C74 C75 C76 117.9(9) . . ?
C76 C75 H75 121.0 . . ?
C75 C76 H76 120.7 . . ?
C77 C76 C75 118.7(9) . . ?
C77 C76 H76 120.7 . . ?
C76 C77 H77 119.2 . . ?
C76 C77 C78 121.7(9) . . ?
C78 C77 H77 119.2 . . ?
N25 C78 C77 120.5(9) . . ?
N25 C78 C79 115.3(9) . . ?
C77 C78 C79 124.2(9) . . ?
N26 C79 C78 117.3(8) . . ?
N26 C79 C80 120.0(9) . . ?
C80 C79 C78 122.7(10) . . ?
C79 C80 H80 120.3 . . ?
C81 C80 C79 119.4(9) . . ?
C81 C80 H80 120.3 . . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.3(9) . . ?
C82 C81 H81 119.4 . . ?
C81 C82 H82 121.9 . . ?
C83 C82 C81 116.1(9) . . ?
C83 C82 H82 121.9 . . ?
N26 C83 C82 124.3(10) . . ?
N26 C83 H83 117.8 . . ?
C82 C83 H83 117.8 . . ?
C92 C91 H91 127.9 . . ?
C93 C91 H91 127.9 . . ?
C93 C91 C92 104.2(6) . . ?
N31 C92 C91 109.6(7) . . ?
N31 C92 C94 121.0(8) . . ?
N31 C92 Fe3 53.1(5) . . ?
C91 C92 C94 129.2(8) . . ?
C91 C92 Fe3 161.3(7) . . ?
C94 C92 Fe3 69.0(5) . . ?
N32 C93 C91 110.0(7) . . ?
N32 C93 C104 113.8(7) . . ?
C91 C93 C104 136.2(8) . . ?
N33 C94 C92 115.6(7) . . ?
N33 C94 C95 126.1(7) . . ?
N33 C94 Fe3 47.4(5) . . ?
C92 C94 Fe3 74.4(5) . . ?
C95 C94 C92 118.2(8) . . ?
C95 C94 Fe3 152.3(7) . . ?
C94 C95 H95 121.9 . . ?
C94 C95 C96 116.3(8) . . ?
C96 C95 H95 121.9 . . ?
C95 C96 H96 120.3 . . ?
C97 C96 C95 119.4(8) . . ?
C97 C96 H96 120.3 . . ?
C96 C97 H97 120.1 . . ?
C96 C97 C98 119.8(8) . . ?
C98 C97 H97 120.1 . . ?
N33 C98 C97 122.1(8) . . ?
N33 C98 C99A 115.6(7) . . ?
C97 C98 C99A 122.2(8) . . ?
N34A C99A C98 119.4(8) . . ?
N34A C99A C10B 119.0(8) . . ?
C10B C99A C98 121.6(9) . . ?
C12A C11A H11B 118.6 . . ?
C12A C11A C10B 122.8(10) . . ?
C10B C11A H11B 118.6 . . ?
C11A C12A H12A 122.5 . . ?
C11A C12A C0AA 114.9(10) . . ?
C0AA C12A H12A 122.5 . . ?
C0AA N34A C99A 118.5(8) . . ?
C99A C10B H10B 120.3 . . ?
C11A C10B C99A 119.3(9) . . ?
C11A C10B H10B 120.3 . . ?
N35 C104 C93 110.2(7) . . ?
N35 C104 C105 122.3(7) . . ?
C105 C104 C93 127.6(8) . . ?
C104 C105 H105 121.3 . . ?
C106 C105 C104 117.4(7) . . ?
C106 C105 H105 121.3 . . ?
C105 C106 H106 118.9 . . ?
C105 C106 C107 122.2(8) . . ?
C107 C106 H106 118.9 . . ?
C106 C107 H107 121.0 . . ?
C108 C107 C106 117.9(7) . . ?
C108 C107 H107 121.0 . . ?
N35 C108 C107 121.8(7) . . ?
N35 C108 C109 109.3(7) . . ?
C107 C108 C109 128.9(8) . . ?
N36 C109 C108 113.2(7) . . ?
N36 C109 C110 121.8(8) . . ?
C110 C109 C108 125.1(9) . . ?
C109 C110 H110 121.3 . . ?
C109 C110 C111 117.4(9) . . ?
C111 C110 H110 121.3 . . ?
C110 C111 H111 119.4 . . ?
C112 C111 C110 121.2(9) . . ?
C112 C111 H111 119.4 . . ?
C111 C112 H112 120.8 . . ?
C113 C112 C111 118.4(9) . . ?
C113 C112 H112 120.8 . . ?
N36 C113 C112 122.9(8) . . ?
N36 C113 H113 118.5 . . ?
C112 C113 H113 118.5 . . ?
F11 B1 F13 110.7(9) . . ?
F11 B1 F14 105.6(8) . . ?
F12 B1 F11 110.6(11) . . ?
F12 B1 F13 108.5(8) . . ?
F12 B1 F14 113.7(11) . . ?
F14 B1 F13 107.8(10) . . ?
F22 B2 F21 112.5(11) . . ?
F22 B2 F23 107.6(10) . . ?
F22 B2 F24 105.4(9) . . ?
F23 B2 F21 109.4(9) . . ?
F23 B2 F24 110.8(10) . . ?
F24 B2 F21 111.1(9) . . ?
F31 B3 F32 111.4(7) . . ?
F31 B3 F33 112.9(8) . . ?
F31 B3 F34 107.6(8) . . ?
F32 B3 F34 106.2(7) . . ?
F33 B3 F32 110.3(8) . . ?
F33 B3 F34 108.1(7) . . ?
F6 B0AA F5 96.8(9) . . ?
F6 B0AA F1 114.6(9) . . ?
F6 B0AA F2 116.3(11) . . ?
F1 B0AA F5 107.2(11) . . ?
F1 B0AA F2 117.4(10) . . ?
F2 B0AA F5 100.3(9) . . ?
C12A C0AA H0AA 117.3 . . ?
N34A C0AA C12A 125.4(9) . . ?
N34A C0AA H0AA 117.3 . . ?
N25 Fe3 N22 98.9(6) . . ?
N25 Fe3 N31 102.5(7) . . ?
N31 Fe3 N22 101.8(6) . . ?
N33 Fe3 N22 102.8(7) . . ?
N33 Fe3 N25 144.4(8) . . ?
N33 Fe3 N31 100.4(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -170.7(5) . . . . ?
Fe1 N1 C2 C1 173.4(4) . . . . ?
Fe1 N1 C2 C4 -4.6(8) . . . . ?
Fe1 N3 C4 C2 2.0(8) . . . . ?
Fe1 N3 C4 C5 -176.8(6) . . . . ?
Fe1 N3 C8 C7 176.6(5) . . . . ?
Fe1 N3 C8 C9 -3.8(8) . . . . ?
Fe1 N4 C9 C8 0.6(8) . . . . ?
Fe1 N4 C9 C10 -178.7(6) . . . . ?
Fe1 N4 C13 C12 179.0(6) . . . . ?
Fe1 N32 C93 C91 170.5(4) . . . . ?
Fe1 N32 C93 C104 -8.8(7) . . . . ?
Fe1 N35 C104 C93 4.1(7) . . . . ?
Fe1 N35 C104 C105 -174.9(5) . . . . ?
Fe1 N35 C108 C107 174.6(5) . . . . ?
Fe1 N35 C108 C109 -3.4(7) . . . . ?
Fe1 N36 C109 C108 -3.0(8) . . . . ?
Fe1 N36 C109 C110 176.4(6) . . . . ?
Fe1 N36 C113 C112 -176.5(6) . . . . ?
Fe2 N12 C33 C31 172.0(4) . . . . ?
Fe2 N12 C33 C44 -5.1(7) . . . . ?
Fe2 N15 C44 C33 4.4(7) . . . . ?
Fe2 N15 C44 C45 -174.6(5) . . . . ?
Fe2 N15 C48 C47 175.1(5) . . . . ?
Fe2 N15 C48 C49 -4.3(8) . . . . ?
Fe2 N16 C49 C48 -5.7(8) . . . . ?
Fe2 N16 C49 C50 179.1(6) . . . . ?
Fe2 N16 C53 C52 -176.6(7) . . . . ?
Fe2 N21 N22 C63 -170.4(5) . . . . ?
Fe2 N21 N22 Fe3 41.4(14) . . . . ?
Fe2 N21 C62 C61 173.0(5) . . . . ?
Fe2 N21 C62 C64 -6.7(7) . . . . ?
Fe2 N23 C64 C62 2.7(7) . . . . ?
Fe2 N23 C64 C65 -178.4(5) . . . . ?
Fe2 N23 C68 C67 178.8(5) . . . . ?
Fe2 N23 C68 C69 -1.0(7) . . . . ?
Fe2 N24 C69 C68 -2.5(7) . . . . ?
Fe2 N24 C69 C70 178.5(5) . . . . ?
Fe2 N24 C73 C72 -177.4(6) . . . . ?
N1 Fe1 N3 C4 -3.6(5) . . . . ?
N1 Fe1 N3 C8 -176.2(6) . . . . ?
N1 Fe1 N35 C104 -99.3(5) . . . . ?
N1 Fe1 N35 C108 87.8(5) . . . . ?
N1 N2 C3 C1 -2.5(7) . . . . ?
N1 N2 C3 C14 178.8(6) . . . . ?
N1 C2 C4 N3 1.8(9) . . . . ?
N1 C2 C4 C5 -179.5(7) . . . . ?
N2 N1 C2 C1 -1.3(7) . . . . ?
N2 N1 C2 C4 -179.3(5) . . . . ?
N2 C3 C14 N5 37.4(9) . . . . ?
N2 C3 C14 C15 -137.9(7) . . . . ?
N3 C4 C5 C6 2.4(11) . . . . ?
N3 C8 C9 N4 1.9(9) . . . . ?
N3 C8 C9 C10 -178.8(7) . . . . ?
N4 Fe1 N3 C4 175.9(6) . . . . ?
N4 Fe1 N3 C8 3.3(5) . . . . ?
N4 Fe1 N35 C104 82.1(5) . . . . ?
N4 Fe1 N35 C108 -90.8(5) . . . . ?
N4 C9 C10 C11 -1.0(12) . . . . ?
N5 C14 C15 C16 0.8(10) . . . . ?
N5 C18 C19 N6 -18.1(9) . . . . ?
N5 C18 C19 C20 164.4(6) . . . . ?
N6 C19 C20 C21 -2.1(11) . . . . ?
N11 N12 C33 C31 -1.8(7) . . . . ?
N11 N12 C33 C44 -179.0(5) . . . . ?
N11 C32 C34 N13 31.0(9) . . . . ?
N11 C32 C34 C35 -149.2(6) . . . . ?
N12 Fe2 N15 C44 -5.7(5) . . . . ?
N12 Fe2 N15 C48 -177.6(5) . . . . ?
N12 Fe2 N23 C64 -98.0(5) . . . . ?
N12 Fe2 N23 C68 86.3(5) . . . . ?
N12 N11 C32 C31 -1.0(7) . . . . ?
N12 N11 C32 C34 179.1(6) . . . . ?
N12 C33 C44 N15 0.7(8) . . . . ?
N12 C33 C44 C45 179.6(7) . . . . ?
N13 C34 C35 C36 -0.7(10) . . . . ?
N13 C38 C39 N14 -2.5(10) . . . . ?
N13 C38 C39 C40 -179.7(6) . . . . ?
N14 C39 C40 C41 1.5(12) . . . . ?
N15 C44 C45 C46 0.9(11) . . . . ?
N15 C48 C49 N16 6.4(9) . . . . ?
N15 C48 C49 C50 -178.6(7) . . . . ?
N16 Fe2 N15 C44 173.1(5) . . . . ?
N16 Fe2 N15 C48 1.2(5) . . . . ?
N16 Fe2 N23 C64 83.9(5) . . . . ?
N16 Fe2 N23 C68 -91.8(5) . . . . ?
N16 C49 C50 C51 -3.4(13) . . . . ?
N21 Fe2 N15 C44 -98.7(5) . . . . ?
N21 Fe2 N15 C48 89.4(5) . . . . ?
N21 Fe2 N23 C64 -4.9(5) . . . . ?
N21 Fe2 N23 C68 179.4(5) . . . . ?
N21 N22 C63 C61 -1.9(8) . . . . ?
N21 N22 C63 C74 -177.4(6) . . . . ?
N21 N22 C63 Fe3 -164.8(7) . . . . ?
N21 C62 C64 N23 2.7(8) . . . . ?
N21 C62 C64 C65 -176.2(6) . . . . ?
N22 N21 C62 C61 -1.4(7) . . . . ?
N22 N21 C62 C64 179.0(5) . . . . ?
N22 C63 C74 N25 32.6(10) . . . . ?
N22 C63 C74 C75 -146.6(7) . . . . ?
N22 C63 C74 Fe3 10.7(7) . . . . ?
N23 C64 C65 C66 1.0(10) . . . . ?
N23 C68 C69 N24 2.2(8) . . . . ?
N23 C68 C69 C70 -178.8(6) . . . . ?
N24 Fe2 N15 C44 81.4(5) . . . . ?
N24 Fe2 N15 C48 -90.5(5) . . . . ?
N24 Fe2 N23 C64 175.4(5) . . . . ?
N24 Fe2 N23 C68 -0.2(5) . . . . ?
N24 C69 C70 C71 -2.3(11) . . . . ?
N25 C74 C75 C76 -2.7(12) . . . . ?
N25 C78 C79 N26 -0.6(11) . . . . ?
N25 C78 C79 C80 -180.0(7) . . . . ?
N26 C79 C80 C81 -0.9(13) . . . . ?
N31 N32 C93 C91 -1.7(7) . . . . ?
N31 N32 C93 C104 179.1(5) . . . . ?
N31 C92 C94 N33 35.0(9) . . . . ?
N31 C92 C94 C95 -142.5(8) . . . . ?
N31 C92 C94 Fe3 10.8(6) . . . . ?
N32 Fe1 N3 C4 -96.0(5) . . . . ?
N32 Fe1 N3 C8 91.4(5) . . . . ?
N32 Fe1 N35 C104 -7.0(4) . . . . ?
N32 Fe1 N35 C108 -179.9(5) . . . . ?
N32 N31 C92 C91 0.2(7) . . . . ?
N32 N31 C92 C94 175.7(5) . . . . ?
N32 N31 C92 Fe3 -171.7(7) . . . . ?
N32 C93 C104 N35 3.2(8) . . . . ?
N32 C93 C104 C105 -177.8(6) . . . . ?
N33 C94 C95 C96 2.5(13) . . . . ?
N33 C98 C99A N34A -16.8(11) . . . . ?
N33 C98 C99A C10B 165.6(8) . . . . ?
N35 C104 C105 C106 0.8(10) . . . . ?
N35 C108 C109 N36 4.0(8) . . . . ?
N35 C108 C109 C110 -175.4(7) . . . . ?
N36 Fe1 N3 C4 83.8(5) . . . . ?
N36 Fe1 N3 C8 -88.9(5) . . . . ?
N36 Fe1 N35 C104 174.5(5) . . . . ?
N36 Fe1 N35 C108 1.5(5) . . . . ?
N36 C109 C110 C111 0.5(12) . . . . ?
C1 C2 C4 N3 -175.4(8) . . . . ?
C1 C2 C4 C5 3.4(15) . . . . ?
C1 C3 C14 N5 -141.0(7) . . . . ?
C1 C3 C14 C15 43.7(11) . . . . ?
C2 N1 N2 C3 2.3(7) . . . . ?
C2 C1 C3 N2 1.6(8) . . . . ?
C2 C1 C3 C14 -179.9(7) . . . . ?
C2 C4 C5 C6 -176.2(7) . . . . ?
C3 C1 C2 N1 -0.2(8) . . . . ?
C3 C1 C2 C4 177.1(8) . . . . ?
C3 C14 C15 C16 175.7(7) . . . . ?
C4 N3 C8 C7 3.8(10) . . . . ?
C4 N3 C8 C9 -176.5(6) . . . . ?
C4 C5 C6 C7 -0.3(12) . . . . ?
C5 C6 C7 C8 0.0(12) . . . . ?
C6 C7 C8 N3 -1.7(11) . . . . ?
C6 C7 C8 C9 178.7(8) . . . . ?
C7 C8 C9 N4 -178.5(7) . . . . ?
C7 C8 C9 C10 0.8(13) . . . . ?
C8 N3 C4 C2 174.7(6) . . . . ?
C8 N3 C4 C5 -4.2(10) . . . . ?
C8 C9 C10 C11 179.8(8) . . . . ?
C9 N4 C13 C12 -1.3(11) . . . . ?
C9 C10 C11 C12 0.0(14) . . . . ?
C10 C11 C12 C13 0.2(14) . . . . ?
C11 C12 C13 N4 0.4(13) . . . . ?
C13 N4 C9 C8 -179.1(6) . . . . ?
C13 N4 C9 C10 1.5(11) . . . . ?
C14 N5 C18 C17 -0.3(9) . . . . ?
C14 N5 C18 C19 178.4(6) . . . . ?
C14 C15 C16 C17 -0.4(11) . . . . ?
C15 C16 C17 C18 -0.4(11) . . . . ?
C16 C17 C18 N5 0.7(10) . . . . ?
C16 C17 C18 C19 -178.0(6) . . . . ?
C17 C18 C19 N6 160.6(6) . . . . ?
C17 C18 C19 C20 -16.9(10) . . . . ?
C18 N5 C14 C3 -175.6(6) . . . . ?
C18 N5 C14 C15 -0.5(10) . . . . ?
C18 C19 C20 C21 175.3(7) . . . . ?
C19 N6 C23 C22 0.1(12) . . . . ?
C19 C20 C21 C22 0.8(11) . . . . ?
C20 C21 C22 C23 0.7(12) . . . . ?
C21 C22 C23 N6 -1.2(13) . . . . ?
C23 N6 C19 C18 -175.9(6) . . . . ?
C23 N6 C19 C20 1.6(11) . . . . ?
C31 C32 C34 N13 -149.0(7) . . . . ?
C31 C32 C34 C35 30.8(11) . . . . ?
C31 C33 C44 N15 -175.6(7) . . . . ?
C31 C33 C44 C45 3.3(13) . . . . ?
C32 N11 N12 Fe2 -169.6(5) . . . . ?
C32 N11 N12 C33 1.7(7) . . . . ?
C32 C31 C33 N12 1.3(8) . . . . ?
C32 C31 C33 C44 177.6(7) . . . . ?
C32 C34 C35 C36 179.5(6) . . . . ?
C33 C31 C32 N11 -0.2(7) . . . . ?
C33 C31 C32 C34 179.8(7) . . . . ?
C33 C44 C45 C46 -177.9(7) . . . . ?
C34 N13 C38 C37 -1.9(9) . . . . ?
C34 N13 C38 C39 176.2(6) . . . . ?
C34 C35 C36 C37 -0.5(11) . . . . ?
C35 C36 C37 C38 0.4(11) . . . . ?
C36 C37 C38 N13 0.8(11) . . . . ?
C36 C37 C38 C39 -177.2(7) . . . . ?
C37 C38 C39 N14 175.5(7) . . . . ?
C37 C38 C39 C40 -1.6(11) . . . . ?
C38 N13 C34 C32 -178.3(6) . . . . ?
C38 N13 C34 C35 1.9(9) . . . . ?
C38 C39 C40 C41 178.5(7) . . . . ?
C39 N14 C43 C42 1.7(14) . . . . ?
C39 C40 C41 C42 -1.4(13) . . . . ?
C40 C41 C42 C43 1.4(14) . . . . ?
C41 C42 C43 N14 -1.6(14) . . . . ?
C43 N14 C39 C38 -178.7(7) . . . . ?
C43 N14 C39 C40 -1.6(12) . . . . ?
C44 N15 C48 C47 3.2(10) . . . . ?
C44 N15 C48 C49 -176.3(6) . . . . ?
C44 C45 C46 C47 0.5(11) . . . . ?
C45 C46 C47 C48 -0.1(12) . . . . ?
C46 C47 C48 N15 -1.8(11) . . . . ?
C46 C47 C48 C49 177.6(8) . . . . ?
C47 C48 C49 N16 -173.0(7) . . . . ?
C47 C48 C49 C50 2.1(13) . . . . ?
C48 N15 C44 C33 176.3(6) . . . . ?
C48 N15 C44 C45 -2.7(10) . . . . ?
C48 C49 C50 C51 -178.1(8) . . . . ?
C49 N16 C53 C52 -0.6(12) . . . . ?
C49 C50 C51 C52 2.2(15) . . . . ?
C50 C51 C52 C53 -0.2(15) . . . . ?
C51 C52 C53 N16 -0.6(14) . . . . ?
C53 N16 C49 C48 177.8(7) . . . . ?
C53 N16 C49 C50 2.6(11) . . . . ?
C61 C62 C64 N23 -176.8(8) . . . . ?
C61 C62 C64 C65 4.3(14) . . . . ?
C61 C63 C74 N25 -141.8(8) . . . . ?
C61 C63 C74 C75 39.0(12) . . . . ?
C61 C63 C74 Fe3 -163.7(9) . . . . ?
C62 N21 N22 C63 2.0(7) . . . . ?
C62 N21 N22 Fe3 -146.2(11) . . . . ?
C62 C61 C63 N22 1.0(8) . . . . ?
C62 C61 C63 C74 175.9(8) . . . . ?
C62 C61 C63 Fe3 36.8(19) . . . . ?
C62 C64 C65 C66 179.7(7) . . . . ?
C63 C61 C62 N21 0.3(8) . . . . ?
C63 C61 C62 C64 179.8(8) . . . . ?
C63 C74 C75 C76 176.5(7) . . . . ?
C64 N23 C68 C67 3.2(9) . . . . ?
C64 N23 C68 C69 -176.7(5) . . . . ?
C64 C65 C66 C67 0.4(11) . . . . ?
C65 C66 C67 C68 -0.1(10) . . . . ?
C66 C67 C68 N23 -1.7(10) . . . . ?
C66 C67 C68 C69 178.1(6) . . . . ?
C67 C68 C69 N24 -177.6(6) . . . . ?
C67 C68 C69 C70 1.4(11) . . . . ?
C68 N23 C64 C62 178.3(6) . . . . ?
C68 N23 C64 C65 -2.7(9) . . . . ?
C68 C69 C70 C71 178.7(7) . . . . ?
C69 N24 C73 C72 -0.7(10) . . . . ?
C69 C70 C71 C72 2.4(11) . . . . ?
C70 C71 C72 C73 -1.7(12) . . . . ?
C71 C72 C73 N24 0.9(12) . . . . ?
C73 N24 C69 C68 -179.5(6) . . . . ?
C73 N24 C69 C70 1.4(10) . . . . ?
C74 N25 C78 C77 -2.8(11) . . . . ?
C74 N25 C78 C79 -179.7(6) . . . . ?
C74 N25 Fe3 N22 18.5(7) . . . . ?
C74 N25 Fe3 N31 122.8(6) . . . . ?
C74 N25 Fe3 N33 -108.5(15) . . . . ?
C74 C75 C76 C77 1.6(13) . . . . ?
C75 C76 C77 C78 -1.2(14) . . . . ?
C76 C77 C78 N25 1.8(13) . . . . ?
C76 C77 C78 C79 178.5(9) . . . . ?
C77 C78 C79 N26 -177.4(8) . . . . ?
C77 C78 C79 C80 3.2(13) . . . . ?
C78 N25 C74 C63 -175.9(7) . . . . ?
C78 N25 C74 C75 3.3(11) . . . . ?
C78 N25 C74 Fe3 -146.3(9) . . . . ?
C78 N25 Fe3 N22 159.1(8) . . . . ?
C78 N25 Fe3 N31 -96.6(10) . . . . ?
C78 N25 Fe3 N33 32(2) . . . . ?
C78 C79 C80 C81 178.4(8) . . . . ?
C79 N26 C83 C82 0.3(16) . . . . ?
C79 C80 C81 C82 1.8(14) . . . . ?
C80 C81 C82 C83 -1.6(14) . . . . ?
C81 C82 C83 N26 0.5(16) . . . . ?
C83 N26 C79 C78 -179.5(9) . . . . ?
C83 N26 C79 C80 -0.1(14) . . . . ?
C91 C92 C94 N33 -150.4(7) . . . . ?
C91 C92 C94 C95 32.1(11) . . . . ?
C91 C92 C94 Fe3 -174.6(8) . . . . ?
C91 C93 C104 N35 -175.7(7) . . . . ?
C91 C93 C104 C105 3.3(13) . . . . ?
C92 N31 N32 Fe1 -168.8(5) . . . . ?
C92 N31 N32 C93 0.9(7) . . . . ?
C92 C91 C93 N32 1.7(7) . . . . ?
C92 C91 C93 C104 -179.3(7) . . . . ?
C92 C94 C95 C96 179.8(7) . . . . ?
C93 C91 C92 N31 -1.2(7) . . . . ?
C93 C91 C92 C94 -176.2(6) . . . . ?
C93 C91 C92 Fe3 20(2) . . . . ?
C93 C104 C105 C106 -178.1(7) . . . . ?
C94 N33 C98 C97 -0.3(11) . . . . ?
C94 N33 C98 C99A 176.8(7) . . . . ?
C94 N33 Fe3 N22 127.0(6) . . . . ?
C94 N33 Fe3 N25 -107.0(15) . . . . ?
C94 N33 Fe3 N31 22.2(7) . . . . ?
C94 C95 C96 C97 -3.5(13) . . . . ?
C95 C96 C97 C98 2.8(14) . . . . ?
C96 C97 C98 N33 -0.9(13) . . . . ?
C96 C97 C98 C99A -177.8(8) . . . . ?
C97 C98 C99A N34A 160.3(8) . . . . ?
C97 C98 C99A C10B -17.3(13) . . . . ?
C98 N33 C94 C92 -178.0(6) . . . . ?
C98 N33 C94 C95 -0.7(11) . . . . ?
C98 N33 C94 Fe3 -145.5(8) . . . . ?
C98 N33 Fe3 N22 -95.7(9) . . . . ?
C98 N33 Fe3 N25 30(2) . . . . ?
C98 N33 Fe3 N31 159.5(7) . . . . ?
C98 C99A N34A C0AA -179.6(10) . . . . ?
C98 C99A C10B C11A 179.3(10) . . . . ?
C99A N34A C0AA C12A 0.8(19) . . . . ?
C11A C12A C0AA N34A 1(2) . . . . ?
C12A C11A C10B C99A 0(2) . . . . ?
N34A C99A C10B C11A 1.7(16) . . . . ?
C10B C99A N34A C0AA -2.0(15) . . . . ?
C10B C11A C12A C0AA -1(2) . . . . ?
C104 N35 C108 C107 1.5(9) . . . . ?
C104 N35 C108 C109 -176.5(5) . . . . ?
C104 C105 C106 C107 0.6(11) . . . . ?
C105 C106 C107 C108 -0.8(11) . . . . ?
C106 C107 C108 N35 -0.3(10) . . . . ?
C106 C107 C108 C109 177.3(7) . . . . ?
C107 C108 C109 N36 -173.9(7) . . . . ?
C107 C108 C109 C110 6.8(12) . . . . ?
C108 N35 C104 C93 177.2(5) . . . . ?
C108 N35 C104 C105 -1.8(9) . . . . ?
C108 C109 C110 C111 179.8(7) . . . . ?
C109 N36 C113 C112 0.5(12) . . . . ?
C109 C110 C111 C112 0.3(13) . . . . ?
C110 C111 C112 C113 -0.7(14) . . . . ?
C111 C112 C113 N36 0.3(14) . . . . ?
C113 N36 C109 C108 179.7(6) . . . . ?
C113 N36 C109 C110 -0.9(11) . . . . ?
Fe3 N22 C63 C61 162.9(7) . . . . ?
Fe3 N22 C63 C74 -12.6(8) . . . . ?
Fe3 N25 C74 C63 -29.6(8) . . . . ?
Fe3 N25 C74 C75 149.6(8) . . . . ?
Fe3 N25 C78 C77 -137.1(9) . . . . ?
Fe3 N25 C78 C79 46.0(12) . . . . ?
Fe3 N31 N32 Fe1 31.9(17) . . . . ?
Fe3 N31 N32 C93 -158.4(13) . . . . ?
Fe3 N31 C92 C91 171.8(6) . . . . ?
Fe3 N31 C92 C94 -12.6(7) . . . . ?
Fe3 N33 C94 C92 -32.5(8) . . . . ?
Fe3 N33 C94 C95 144.8(9) . . . . ?
Fe3 N33 C98 C97 -131.9(9) . . . . ?
Fe3 N33 C98 C99A 45.2(11) . . . . ?
Fe3 C63 C74 N25 21.9(6) . . . . ?
Fe3 C63 C74 C75 -157.3(8) . . . . ?
Fe3 C74 C75 C76 55(2) . . . . ?
Fe3 C92 C94 N33 24.2(6) . . . . ?
Fe3 C92 C94 C95 -153.3(8) . . . . ?
Fe3 C94 C95 C96 68.2(17) . . . . ?

_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_tr_2013_fe3_200k_-30ps
_database_code_depnum_ccdc_archive 'CCDC 1942228'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_200k_-30ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_200k_-30ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_200k_-30ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.293 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_200k_-30ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        276 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT088_tr_2013_fe3_200k_-30ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.66 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_200k_-30ps 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.65 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_200k_-30ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT094_tr_2013_fe3_200k_-30ps 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.13 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_200k_-30ps 
;
PROBLEM: Hirshfeld Test Diff for    N1       --C2       .        5.9 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_200k_-30ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N31      .       0.17 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_200k_-30ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_200k_-30ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C99A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_200k_-30ps 
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.159 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_200k_-30ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01297 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_200k_-30ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    149.830 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 06:07 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1967.62
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4001
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2933
_diffrn_reflns_av_unetI/netI     0.2374
_diffrn_reflns_Laue_measured_fraction_full 0.682
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121927
_diffrn_reflns_point_group_measured_fraction_full 0.682
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        22.933
_diffrn_reflns_theta_max         22.933
_diffrn_reflns_theta_min         1.781
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.682
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5148
_reflns_number_total             8355
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.006
_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)+(0.1342P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
 C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82),
  C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A),
 C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110), C111(H111),
 C112(H112), C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50272(4) 0.17494(6) 0.26772(4) 0.0678(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48453(4) 0.59031(6) 0.23145(4) 0.0635(4) Uani 1 1 d . . . . .
N1 N 0.4957(3) 0.2474(3) 0.2056(2) 0.0662(15) Uani 1 1 d . . . . .
N2 N 0.4511(3) 0.2880(3) 0.1665(2) 0.0634(15) Uani 1 1 d . . . . .
H2 H 0.413665 0.293789 0.165956 0.076 Uiso 1 1 calc R . . . .
N3 N 0.5827(3) 0.1741(4) 0.2700(3) 0.0696(15) Uani 1 1 d . . . . .
N4 N 0.5380(3) 0.1012(4) 0.3305(2) 0.0765(16) Uani 1 1 d . . . . .
N5 N 0.3887(3) 0.4147(4) 0.0890(2) 0.0646(15) Uani 1 1 d . . . . .
N6 N 0.2935(3) 0.4949(4) 0.1034(2) 0.0809(17) Uani 1 1 d . . . . .
N11 N 0.3915(3) 0.4404(4) 0.1983(2) 0.0625(14) Uani 1 1 d . . . . .
H11 H 0.394327 0.424358 0.167111 0.075 Uiso 1 1 calc R . . . .
N12 N 0.4262(2) 0.5013(3) 0.2314(2) 0.0570(13) Uani 1 1 d . . . . .
N13 N 0.3253(3) 0.2861(4) 0.1571(2) 0.0706(16) Uani 1 1 d . . . . .
N14 N 0.3574(4) 0.1898(4) 0.0880(3) 0.095(2) Uani 1 1 d . . . . .
N15 N 0.4795(3) 0.6095(4) 0.3001(2) 0.0670(15) Uani 1 1 d . . . . .
N16 N 0.5404(3) 0.6883(3) 0.2548(2) 0.0692(15) Uani 1 1 d . . . . .
N21 N 0.5533(2) 0.5114(3) 0.2486(3) 0.0655(15) Uani 1 1 d . . . . .
N22 N 0.5921(3) 0.4710(4) 0.2920(2) 0.0648(15) Uani 1 1 d . . . . .
N23 N 0.4886(3) 0.5775(4) 0.1619(2) 0.0610(14) Uani 1 1 d . . . . .
N24 N 0.4175(3) 0.6638(3) 0.1907(2) 0.0674(15) Uani 1 1 d . . . . .
N25 N 0.6677(3) 0.3410(4) 0.3567(3) 0.0812(17) Uani 1 1 d . . . . .
N26 N 0.6323(4) 0.2583(6) 0.4287(3) 0.124(3) Uani 1 1 d . . . . .
N31 N 0.5405(3) 0.3298(4) 0.3435(2) 0.0647(15) Uani 1 1 d . . . . .
N32 N 0.5012(3) 0.2714(4) 0.3147(2) 0.0666(15) Uani 1 1 d . . . . .
N33 N 0.5901(3) 0.4858(4) 0.4013(2) 0.0745(16) Uani 1 1 d . . . . .
N35 N 0.4237(3) 0.1659(4) 0.2670(2) 0.0654(15) Uani 1 1 d . . . . .
N36 N 0.4746(3) 0.0775(4) 0.2192(2) 0.0711(16) Uani 1 1 d . . . . .
C1 C 0.5317(4) 0.3011(5) 0.1433(3) 0.072(2) Uani 1 1 d . . . . .
H1 H 0.558131 0.316487 0.124567 0.087 Uiso 1 1 calc R . . . .
C2 C 0.5460(4) 0.2557(4) 0.1923(3) 0.070(2) Uani 1 1 d . . . . .
C3 C 0.4714(4) 0.3184(4) 0.1286(3) 0.0683(19) Uani 1 1 d . . . . .
C4 C 0.5977(4) 0.2141(5) 0.2309(3) 0.075(2) Uani 1 1 d . . . . .
C5 C 0.6557(4) 0.2118(5) 0.2304(3) 0.086(2) Uani 1 1 d . . . . .
H5 H 0.665875 0.243088 0.203655 0.103 Uiso 1 1 calc R . . . .
C6 C 0.6981(4) 0.1642(6) 0.2686(4) 0.101(3) Uani 1 1 d . . . . .
H6 H 0.738354 0.160801 0.268522 0.121 Uiso 1 1 calc R . . . .
C7 C 0.6827(4) 0.1209(6) 0.3077(4) 0.088(2) Uani 1 1 d . . . . .
H7 H 0.712122 0.087192 0.334614 0.105 Uiso 1 1 calc R . . . .
C8 C 0.6255(5) 0.1265(5) 0.3076(3) 0.079(2) Uani 1 1 d . . . . .
C9 C 0.5989(5) 0.0848(5) 0.3432(3) 0.087(2) Uani 1 1 d . . . . .
C10 C 0.6300(4) 0.0315(6) 0.3862(4) 0.100(3) Uani 1 1 d . . . . .
H10 H 0.671665 0.018794 0.393818 0.121 Uiso 1 1 calc R . . . .
C11 C 0.6001(5) -0.0032(6) 0.4180(4) 0.106(3) Uani 1 1 d . . . . .
H11A H 0.621465 -0.038178 0.448644 0.127 Uiso 1 1 calc R . . . .
C12 C 0.5404(5) 0.0124(6) 0.4055(4) 0.110(3) Uani 1 1 d . . . . .
H12 H 0.519041 -0.013424 0.426294 0.132 Uiso 1 1 calc R . . . .
C13 C 0.5104(4) 0.0667(5) 0.3620(3) 0.090(2) Uani 1 1 d . . . . .
H13 H 0.468844 0.079722 0.354579 0.108 Uiso 1 1 calc R . . . .
C14 C 0.4304(3) 0.3632(5) 0.0806(3) 0.071(2) Uani 1 1 d . . . . .
C15 C 0.4313(4) 0.3489(5) 0.0283(3) 0.074(2) Uani 1 1 d . . . . .
H15 H 0.460507 0.311140 0.022737 0.089 Uiso 1 1 calc R . . . .
C16 C 0.3897(4) 0.3901(5) -0.0143(3) 0.074(2) Uani 1 1 d . . . . .
H16 H 0.390435 0.382330 -0.049929 0.089 Uiso 1 1 calc R . . . .
C17 C 0.3478(4) 0.4413(5) -0.0066(3) 0.0719(19) Uani 1 1 d . . . . .
H17 H 0.318122 0.469232 -0.036596 0.086 Uiso 1 1 calc R . . . .
C18 C 0.3483(4) 0.4533(4) 0.0466(3) 0.0668(18) Uani 1 1 d . . . . .
C19 C 0.3011(3) 0.5079(5) 0.0564(3) 0.070(2) Uani 1 1 d . . . . .
C20 C 0.2659(4) 0.5653(5) 0.0190(3) 0.081(2) Uani 1 1 d . . . . .
H20 H 0.272731 0.574591 -0.014202 0.097 Uiso 1 1 calc R . . . .
C21 C 0.2207(4) 0.6096(5) 0.0294(4) 0.089(2) Uani 1 1 d . . . . .
H21 H 0.195636 0.649319 0.003386 0.107 Uiso 1 1 calc R . . . .
C22 C 0.2122(4) 0.5959(5) 0.0777(4) 0.090(2) Uani 1 1 d . . . . .
H22 H 0.180881 0.625224 0.085808 0.107 Uiso 1 1 calc R . . . .
C23 C 0.2493(4) 0.5398(6) 0.1131(3) 0.093(2) Uani 1 1 d . . . . .
H23 H 0.244148 0.531218 0.147001 0.111 Uiso 1 1 calc R . . . .
C31 C 0.3619(3) 0.4450(5) 0.2681(3) 0.0649(19) Uani 1 1 d . . . . .
H31 H 0.341605 0.433913 0.292877 0.078 Uiso 1 1 calc R . . . .
C32 C 0.3516(3) 0.4069(4) 0.2193(3) 0.0629(18) Uani 1 1 d . . . . .
C33 C 0.4078(3) 0.5028(4) 0.2741(3) 0.0618(18) Uani 1 1 d . . . . .
C34 C 0.3088(3) 0.3389(5) 0.1888(3) 0.0667(19) Uani 1 1 d . . . . .
C35 C 0.2532(4) 0.3353(5) 0.1949(3) 0.078(2) Uani 1 1 d . . . . .
H35 H 0.243654 0.374364 0.218759 0.093 Uiso 1 1 calc R . . . .
C36 C 0.2122(4) 0.2752(6) 0.1662(3) 0.085(2) Uani 1 1 d . . . . .
H36 H 0.173302 0.271202 0.169212 0.102 Uiso 1 1 calc R . . . .
C37 C 0.2284(4) 0.2213(5) 0.1331(3) 0.082(2) Uani 1 1 d . . . . .
H37 H 0.200187 0.178693 0.112834 0.099 Uiso 1 1 calc R . . . .
C38 C 0.2844(4) 0.2256(5) 0.1276(3) 0.072(2) Uani 1 1 d . . . . .
C39 C 0.3043(4) 0.1718(5) 0.0916(3) 0.079(2) Uani 1 1 d . . . . .
C40 C 0.2675(4) 0.1110(6) 0.0597(3) 0.095(2) Uani 1 1 d . . . . .
H40 H 0.228365 0.100707 0.061309 0.114 Uiso 1 1 calc R . . . .
C41 C 0.2875(5) 0.0641(6) 0.0247(4) 0.108(3) Uani 1 1 d . . . . .
H41 H 0.262417 0.019731 0.002719 0.129 Uiso 1 1 calc R . . . .
C42 C 0.3422(5) 0.0803(6) 0.0212(4) 0.105(3) Uani 1 1 d . . . . .
H42 H 0.356765 0.049013 -0.002926 0.126 Uiso 1 1 calc R . . . .
C43 C 0.3756(5) 0.1450(7) 0.0547(4) 0.115(3) Uani 1 1 d . . . . .
H43 H 0.414542 0.157733 0.053452 0.138 Uiso 1 1 calc R . . . .
C44 C 0.4388(3) 0.5645(5) 0.3153(3) 0.0650(18) Uani 1 1 d . . . . .
C45 C 0.4310(3) 0.5826(5) 0.3635(3) 0.076(2) Uani 1 1 d . . . . .
H45 H 0.402506 0.550655 0.374132 0.091 Uiso 1 1 calc R . . . .
C46 C 0.4649(4) 0.6478(5) 0.3961(3) 0.086(2) Uani 1 1 d . . . . .
H46 H 0.460182 0.660802 0.429791 0.103 Uiso 1 1 calc R . . . .
C47 C 0.5056(4) 0.6941(5) 0.3803(3) 0.082(2) Uani 1 1 d . . . . .
H47 H 0.529611 0.738854 0.402693 0.099 Uiso 1 1 calc R . . . .
C48 C 0.5106(3) 0.6742(5) 0.3311(3) 0.073(2) Uani 1 1 d . . . . .
C49 C 0.5486(3) 0.7175(5) 0.3058(3) 0.078(2) Uani 1 1 d . . . . .
C50 C 0.5886(4) 0.7847(6) 0.3278(3) 0.097(3) Uani 1 1 d . . . . .
H50 H 0.593657 0.805064 0.363360 0.117 Uiso 1 1 calc R . . . .
C51 C 0.6209(5) 0.8226(6) 0.3000(4) 0.119(3) Uani 1 1 d . . . . .
H51 H 0.648675 0.868567 0.315350 0.142 Uiso 1 1 calc R . . . .
C52 C 0.6115(4) 0.7916(6) 0.2487(4) 0.105(3) Uani 1 1 d . . . . .
H52 H 0.632919 0.817018 0.227846 0.126 Uiso 1 1 calc R . . . .
C53 C 0.5717(4) 0.7244(5) 0.2269(3) 0.087(2) Uani 1 1 d . . . . .
H53 H 0.566484 0.703531 0.191445 0.104 Uiso 1 1 calc R . . . .
C61 C 0.6242(4) 0.4470(5) 0.2238(3) 0.075(2) Uani 1 1 d . . . . .
H61 H 0.647540 0.427787 0.202936 0.090 Uiso 1 1 calc R . . . .
C62 C 0.5721(3) 0.4941(5) 0.2063(3) 0.0665(19) Uani 1 1 d . . . . .
C63 C 0.6358(3) 0.4334(5) 0.2781(3) 0.072(2) Uani 1 1 d . . . . .
C64 C 0.5337(3) 0.5307(4) 0.1554(3) 0.0633(18) Uani 1 1 d . . . . .
C65 C 0.5390(4) 0.5219(5) 0.1054(3) 0.076(2) Uani 1 1 d . . . . .
H65 H 0.570920 0.488740 0.100769 0.091 Uiso 1 1 calc R . . . .
C66 C 0.4968(4) 0.5628(5) 0.0624(3) 0.075(2) Uani 1 1 d . . . . .
H66 H 0.499473 0.557207 0.027287 0.091 Uiso 1 1 calc R . . . .
C67 C 0.4509(4) 0.6111(5) 0.0679(3) 0.072(2) Uani 1 1 d . . . . .
H67 H 0.421498 0.639000 0.037720 0.087 Uiso 1 1 calc R . . . .
C68 C 0.4495(4) 0.6174(4) 0.1199(3) 0.0634(18) Uani 1 1 d . . . . .
C69 C 0.4063(4) 0.6681(4) 0.1372(3) 0.070(2) Uani 1 1 d . . . . .
C70 C 0.3603(4) 0.7152(5) 0.1028(3) 0.084(2) Uani 1 1 d . . . . .
H70 H 0.354634 0.717904 0.065137 0.101 Uiso 1 1 calc R . . . .
C71 C 0.3221(4) 0.7589(5) 0.1226(4) 0.095(2) Uani 1 1 d . . . . .
H71 H 0.289020 0.791325 0.098739 0.114 Uiso 1 1 calc R . . . .
C72 C 0.3319(4) 0.7555(5) 0.1775(4) 0.088(2) Uani 1 1 d . . . . .
H72 H 0.305784 0.785194 0.192161 0.106 Uiso 1 1 calc R . . . .
C73 C 0.3795(4) 0.7090(5) 0.2099(3) 0.081(2) Uani 1 1 d . . . . .
H73 H 0.386852 0.707699 0.247846 0.098 Uiso 1 1 calc R . . . .
C74 C 0.6831(4) 0.3836(5) 0.3190(4) 0.078(2) Uani 1 1 d . . . . .
C75 C 0.7414(5) 0.3823(6) 0.3182(4) 0.104(3) Uani 1 1 d . . . . .
H75 H 0.750354 0.410257 0.289655 0.125 Uiso 1 1 calc R . . . .
C76 C 0.7867(4) 0.3398(6) 0.3594(4) 0.107(3) Uani 1 1 d . . . . .
H76 H 0.827684 0.340438 0.361219 0.129 Uiso 1 1 calc R . . . .
C77 C 0.7696(5) 0.2969(6) 0.3973(4) 0.104(3) Uani 1 1 d . . . . .
H77 H 0.799472 0.265066 0.425141 0.125 Uiso 1 1 calc R . . . .
C78 C 0.7109(4) 0.2979(6) 0.3968(4) 0.088(2) Uani 1 1 d . . . . .
C79 C 0.6917(5) 0.2529(6) 0.4360(4) 0.094(2) Uani 1 1 d . . . . .
C80 C 0.7305(4) 0.2069(6) 0.4795(4) 0.098(3) Uani 1 1 d . . . . .
H80 H 0.772433 0.202961 0.484532 0.117 Uiso 1 1 calc R . . . .
C81 C 0.7092(6) 0.1678(6) 0.5146(4) 0.111(3) Uani 1 1 d . . . . .
H81 H 0.735951 0.136993 0.545079 0.133 Uiso 1 1 calc R . . . .
C82 C 0.6482(6) 0.1725(6) 0.5064(4) 0.108(3) Uani 1 1 d . . . . .
H82 H 0.631936 0.144132 0.530310 0.130 Uiso 1 1 calc R . . . .
C83 C 0.6126(5) 0.2181(7) 0.4636(4) 0.126(3) Uani 1 1 d . . . . .
H83 H 0.570608 0.221916 0.458136 0.151 Uiso 1 1 calc R . . . .
C91 C 0.4612(4) 0.3396(5) 0.3690(3) 0.069(2) Uani 1 1 d . . . . .
H91 H 0.434764 0.356546 0.387428 0.083 Uiso 1 1 calc R . . . .
C92 C 0.5178(4) 0.3707(5) 0.3760(3) 0.072(2) Uani 1 1 d . . . . .
C93 C 0.4518(4) 0.2782(5) 0.3290(3) 0.066(2) Uani 1 1 d . . . . .
C94 C 0.5529(4) 0.4379(5) 0.4172(3) 0.076(2) Uani 1 1 d . . . . .
C95 C 0.5467(4) 0.4414(6) 0.4662(3) 0.099(3) Uani 1 1 d . . . . .
H95 H 0.520341 0.403330 0.475765 0.119 Uiso 1 1 calc R . . . .
C96 C 0.5814(5) 0.5044(7) 0.5021(3) 0.110(3) Uani 1 1 d . . . . .
H96 H 0.577847 0.512162 0.536710 0.132 Uiso 1 1 calc R . . . .
C97 C 0.6199(4) 0.5540(6) 0.4872(4) 0.093(2) Uani 1 1 d . . . . .
H97 H 0.644269 0.596104 0.511778 0.112 Uiso 1 1 calc R . . . .
C98 C 0.6245(4) 0.5444(5) 0.4368(3) 0.078(2) Uani 1 1 d . . . . .
C99A C 0.6680(4) 0.5945(6) 0.4206(4) 0.090(2) Uani 1 1 d . . . . .
C11A C 0.7344(6) 0.7112(7) 0.4311(5) 0.142(4) Uani 1 1 d . . . . .
H11B H 0.752974 0.762497 0.449961 0.171 Uiso 1 1 calc R . . . .
C12A C 0.7483(5) 0.6846(8) 0.3895(5) 0.133(4) Uani 1 1 d . . . . .
H12A H 0.776130 0.715108 0.377250 0.159 Uiso 1 1 calc R . . . .
N34A N 0.6818(4) 0.5664(5) 0.3796(3) 0.128(3) Uani 1 1 d . . . . .
C10B C 0.6947(6) 0.6681(7) 0.4478(4) 0.124(3) Uani 1 1 d . . . . .
H10B H 0.685252 0.688394 0.478060 0.149 Uiso 1 1 calc R . . . .
C104 C 0.4049(3) 0.2171(5) 0.2999(3) 0.0636(18) Uani 1 1 d . . . . .
C105 C 0.3490(4) 0.2079(5) 0.3045(3) 0.077(2) Uani 1 1 d . . . . .
H105 H 0.337089 0.244457 0.328156 0.093 Uiso 1 1 calc R . . . .
C106 C 0.3111(4) 0.1452(6) 0.2746(3) 0.084(2) Uani 1 1 d . . . . .
H106 H 0.271859 0.138203 0.276515 0.101 Uiso 1 1 calc R . . . .
C107 C 0.3298(4) 0.0919(5) 0.2413(3) 0.080(2) Uani 1 1 d . . . . .
H107 H 0.303386 0.048018 0.220227 0.096 Uiso 1 1 calc R . . . .
C108 C 0.3856(4) 0.1021(5) 0.2386(3) 0.071(2) Uani 1 1 d . . . . .
C109 C 0.4161(4) 0.0529(5) 0.2074(3) 0.076(2) Uani 1 1 d . . . . .
C110 C 0.3894(4) -0.0133(6) 0.1719(3) 0.099(3) Uani 1 1 d . . . . .
H110 H 0.348586 -0.030430 0.165038 0.119 Uiso 1 1 calc R . . . .
C111 C 0.4242(5) -0.0534(5) 0.1469(4) 0.108(3) Uani 1 1 d . . . . .
H111 H 0.407073 -0.098564 0.121380 0.129 Uiso 1 1 calc R . . . .
C112 C 0.4830(5) -0.0297(6) 0.1579(4) 0.103(3) Uani 1 1 d . . . . .
H112 H 0.507171 -0.058643 0.140915 0.123 Uiso 1 1 calc R . . . .
C113 C 0.5065(4) 0.0364(5) 0.1939(3) 0.087(2) Uani 1 1 d . . . . .
H113 H 0.547278 0.053804 0.201064 0.104 Uiso 1 1 calc R . . . .
B1 B 0.5423(6) 0.8010(8) 0.0828(5) 0.100(3) Uani 1 1 d . . . . .
F11 F 0.4912(3) 0.7983(3) 0.0950(3) 0.142(2) Uani 1 1 d . . . . .
F12 F 0.5279(5) 0.7984(6) 0.0301(3) 0.260(6) Uani 1 1 d . . . . .
F13 F 0.5792(2) 0.7321(3) 0.1060(2) 0.1141(15) Uani 1 1 d . . . . .
F14 F 0.5706(3) 0.8757(4) 0.1044(3) 0.164(3) Uani 1 1 d . . . . .
B2 B 0.7899(6) 0.9139(8) 0.3685(5) 0.101(3) Uani 1 1 d . . . . .
F21 F 0.7482(2) 0.9126(3) 0.39190(18) 0.1114(16) Uani 1 1 d . . . . .
F22 F 0.8406(3) 0.8742(4) 0.3971(4) 0.208(4) Uani 1 1 d . . . . .
F23 F 0.7683(4) 0.8774(5) 0.3199(3) 0.206(4) Uani 1 1 d . . . . .
F24 F 0.8073(2) 0.9973(3) 0.3639(2) 0.1160(15) Uani 1 1 d . . . . .
B3 B 0.2148(5) 0.9299(6) 0.1318(4) 0.077(3) Uani 1 1 d . . . . .
F31 F 0.1670(3) 0.8780(4) 0.11735(19) 0.143(2) Uani 1 1 d . . . . .
F32 F 0.25139(19) 0.9125(3) 0.18415(18) 0.0975(13) Uani 1 1 d . . . . .
F33 F 0.2459(2) 0.9247(3) 0.09759(18) 0.0934(13) Uani 1 1 d . . . . .
F34 F 0.1939(2) 1.0132(3) 0.1313(2) 0.1198(17) Uani 1 1 d . . . . .
B0AA B 0.5525(5) 0.8031(8) 0.5135(5) 0.096(3) Uani 1 1 d . . . . .
F5 F 0.4981(4) 0.8469(7) 0.4801(4) 0.233(4) Uani 1 1 d . . . . .
F6 F 0.5277(4) 0.7293(4) 0.5112(2) 0.163(3) Uani 1 1 d . . . . .
F1 F 0.5705(3) 0.8405(4) 0.5611(2) 0.156(2) Uani 1 1 d . . . . .
F2 F 0.5865(3) 0.8143(4) 0.4835(2) 0.148(2) Uani 1 1 d . . . . .
C0AA C 0.7208(6) 0.6124(9) 0.3657(5) 0.148(5) Uani 1 1 d . . . . .
H0AA H 0.730289 0.591884 0.335514 0.177 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6096(6) 0.4107(9) 0.3614(5) 0.087(7) Uani 0.089(4) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.933(6) . ?
Fe1 N3 1.864(6) . ?
Fe1 N4 1.928(6) . ?
Fe1 N32 1.936(6) . ?
Fe1 N35 1.860(6) . ?
Fe1 N36 1.924(6) . ?
Fe2 N12 1.936(5) . ?
Fe2 N15 1.871(5) . ?
Fe2 N16 1.949(5) . ?
Fe2 N21 1.944(6) . ?
Fe2 N23 1.874(5) . ?
Fe2 N24 1.927(6) . ?
N1 N2 1.335(7) . ?
N1 C2 1.352(8) . ?
N2 H2 0.8800 . ?
N2 C3 1.332(8) . ?
N3 C4 1.347(9) . ?
N3 C8 1.348(9) . ?
N4 C9 1.376(10) . ?
N4 C13 1.331(9) . ?
N5 C14 1.337(8) . ?
N5 C18 1.321(8) . ?
N6 C19 1.323(8) . ?
N6 C23 1.345(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.341(7) . ?
N11 C32 1.348(8) . ?
N12 C33 1.338(8) . ?
N13 C34 1.315(8) . ?
N13 C38 1.364(9) . ?
N14 C39 1.318(9) . ?
N14 C43 1.297(10) . ?
N15 C44 1.352(8) . ?
N15 C48 1.329(8) . ?
N16 C49 1.360(9) . ?
N16 C53 1.331(9) . ?
N21 N22 1.333(7) . ?
N21 C62 1.360(8) . ?
N22 C63 1.339(8) . ?
N22 Fe3 1.956(13) . ?
N23 C64 1.342(8) . ?
N23 C68 1.311(8) . ?
N24 C69 1.335(9) . ?
N24 C73 1.364(9) . ?
N25 C74 1.340(9) . ?
N25 C78 1.350(9) . ?
N25 Fe3 1.776(14) . ?
N26 C79 1.346(11) . ?
N26 C83 1.319(11) . ?
N31 N32 1.317(7) . ?
N31 C92 1.316(8) . ?
N31 Fe3 1.967(14) . ?
N32 C93 1.348(8) . ?
N33 C94 1.319(9) . ?
N33 C98 1.343(9) . ?
N33 Fe3 1.725(14) . ?
N35 C104 1.351(8) . ?
N35 C108 1.359(8) . ?
N36 C109 1.353(9) . ?
N36 C113 1.326(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.395(10) . ?
C1 C3 1.361(10) . ?
C2 C4 1.430(10) . ?
C3 C14 1.461(10) . ?
C4 C5 1.371(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.353(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.349(10) . ?
C8 C9 1.445(11) . ?
C9 C10 1.377(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(12) . ?
C11 H11A 0.9500 . ?
C11 C12 1.347(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.353(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.332(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(9) . ?
C18 C19 1.486(10) . ?
C19 C20 1.360(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.340(10) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.349(9) . ?
C31 C33 1.363(9) . ?
C32 C34 1.476(10) . ?
C33 C44 1.429(9) . ?
C34 C35 1.376(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.355(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.349(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(10) . ?
C38 C39 1.452(11) . ?
C39 C40 1.345(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.348(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.371(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.373(10) . ?
C48 C49 1.450(10) . ?
C49 C50 1.378(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.359(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.370(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.375(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.357(10) . ?
C61 C63 1.369(10) . ?
C62 C64 1.438(10) . ?
C63 C74 1.459(11) . ?
C63 Fe3 2.500(15) . ?
C64 C65 1.370(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.364(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.360(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.381(9) . ?
C68 C69 1.476(10) . ?
C69 C70 1.348(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.365(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.379(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.345(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(11) . ?
C74 Fe3 2.403(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.384(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.368(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.379(12) . ?
C78 C79 1.438(12) . ?
C79 C80 1.378(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.340(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.376(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.337(12) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.366(9) . ?
C91 C93 1.369(9) . ?
C92 C94 1.511(10) . ?
C92 Fe3 2.405(16) . ?
C93 C104 1.445(10) . ?
C94 C95 1.346(10) . ?
C94 Fe3 2.343(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.394(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.344(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.371(10) . ?
C98 C99A 1.461(11) . ?
C99A N34A 1.303(10) . ?
C99A C10B 1.366(11) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.313(13) . ?
C11A C10B 1.339(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.324(12) . ?
N34A C0AA 1.307(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.372(9) . ?
C105 H105 0.9500 . ?
C105 C106 1.357(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.378(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.351(10) . ?
C108 C109 1.475(10) . ?
C109 C110 1.372(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.364(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.360(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.363(11) . ?
C113 H113 0.9500 . ?
B1 F11 1.351(12) . ?
B1 F12 1.302(12) . ?
B1 F13 1.368(12) . ?
B1 F14 1.346(11) . ?
B2 F21 1.332(12) . ?
B2 F22 1.314(14) . ?
B2 F23 1.320(12) . ?
B2 F24 1.363(11) . ?
B3 F31 1.321(10) . ?
B3 F32 1.366(10) . ?
B3 F33 1.348(9) . ?
B3 F34 1.369(10) . ?
B0AA F5 1.438(13) . ?
B0AA F6 1.266(11) . ?
B0AA F1 1.301(11) . ?
B0AA F2 1.320(11) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N32 94.7(2) . . ?
N3 Fe1 N1 79.3(3) . . ?
N3 Fe1 N4 81.0(3) . . ?
N3 Fe1 N32 103.4(3) . . ?
N3 Fe1 N36 97.1(3) . . ?
N4 Fe1 N1 160.3(3) . . ?
N4 Fe1 N32 90.2(2) . . ?
N35 Fe1 N1 104.4(3) . . ?
N35 Fe1 N3 175.2(3) . . ?
N35 Fe1 N4 95.3(3) . . ?
N35 Fe1 N32 79.6(3) . . ?
N35 Fe1 N36 80.0(3) . . ?
N36 Fe1 N1 89.0(2) . . ?
N36 Fe1 N4 93.0(2) . . ?
N36 Fe1 N32 159.6(3) . . ?
N12 Fe2 N16 160.8(3) . . ?
N12 Fe2 N21 95.4(2) . . ?
N15 Fe2 N12 79.9(3) . . ?
N15 Fe2 N16 80.9(3) . . ?
N15 Fe2 N21 101.9(2) . . ?
N15 Fe2 N23 176.9(3) . . ?
N15 Fe2 N24 97.1(3) . . ?
N21 Fe2 N16 89.6(2) . . ?
N23 Fe2 N12 101.9(2) . . ?
N23 Fe2 N16 97.2(2) . . ?
N23 Fe2 N21 80.5(3) . . ?
N23 Fe2 N24 80.4(3) . . ?
N24 Fe2 N12 88.4(2) . . ?
N24 Fe2 N16 93.0(2) . . ?
N24 Fe2 N21 160.9(3) . . ?
N2 N1 Fe1 136.4(5) . . ?
N2 N1 C2 106.4(5) . . ?
C2 N1 Fe1 116.8(5) . . ?
N1 N2 H2 125.0 . . ?
C3 N2 N1 110.1(6) . . ?
C3 N2 H2 125.0 . . ?
C4 N3 Fe1 120.4(5) . . ?
C4 N3 C8 118.4(7) . . ?
C8 N3 Fe1 120.8(6) . . ?
C9 N4 Fe1 114.4(5) . . ?
C13 N4 Fe1 127.5(6) . . ?
C13 N4 C9 118.2(7) . . ?
C18 N5 C14 118.6(6) . . ?
C19 N6 C23 117.9(6) . . ?
N12 N11 H11 124.6 . . ?
N12 N11 C32 110.8(5) . . ?
C32 N11 H11 124.6 . . ?
N11 N12 Fe2 139.7(4) . . ?
C33 N12 Fe2 115.4(5) . . ?
C33 N12 N11 104.4(5) . . ?
C34 N13 C38 118.1(6) . . ?
C43 N14 C39 119.1(7) . . ?
C44 N15 Fe2 119.9(5) . . ?
C48 N15 Fe2 119.9(5) . . ?
C48 N15 C44 119.8(6) . . ?
C49 N16 Fe2 114.1(5) . . ?
C53 N16 Fe2 126.3(5) . . ?
C53 N16 C49 119.5(6) . . ?
N22 N21 Fe2 138.7(5) . . ?
N22 N21 C62 106.5(5) . . ?
C62 N21 Fe2 114.7(5) . . ?
N21 N22 C63 109.2(5) . . ?
N21 N22 Fe3 150.5(6) . . ?
C63 N22 Fe3 97.0(6) . . ?
C64 N23 Fe2 119.7(5) . . ?
C68 N23 Fe2 120.5(5) . . ?
C68 N23 C64 119.7(6) . . ?
C69 N24 Fe2 115.6(5) . . ?
C69 N24 C73 116.8(6) . . ?
C73 N24 Fe2 127.5(5) . . ?
C74 N25 C78 119.4(7) . . ?
C74 N25 Fe3 100.0(7) . . ?
C78 N25 Fe3 128.8(7) . . ?
C83 N26 C79 118.4(8) . . ?
N32 N31 Fe3 157.0(6) . . ?
C92 N31 N32 109.4(6) . . ?
C92 N31 Fe3 92.0(6) . . ?
N31 N32 Fe1 135.9(6) . . ?
N31 N32 C93 106.7(6) . . ?
C93 N32 Fe1 116.7(6) . . ?
C94 N33 C98 117.3(6) . . ?
C94 N33 Fe3 99.7(7) . . ?
C98 N33 Fe3 130.1(7) . . ?
C104 N35 Fe1 120.2(5) . . ?
C104 N35 C108 117.9(6) . . ?
C108 N35 Fe1 121.5(5) . . ?
C109 N36 Fe1 116.9(5) . . ?
C113 N36 Fe1 125.3(6) . . ?
C113 N36 C109 117.6(6) . . ?
C2 C1 H1 127.9 . . ?
C3 C1 H1 127.9 . . ?
C3 C1 C2 104.2(6) . . ?
N1 C2 C1 109.7(7) . . ?
N1 C2 C4 112.3(7) . . ?
C1 C2 C4 138.0(8) . . ?
N2 C3 C1 109.6(6) . . ?
N2 C3 C14 120.5(7) . . ?
C1 C3 C14 129.9(8) . . ?
N3 C4 C2 110.9(7) . . ?
N3 C4 C5 121.7(7) . . ?
C5 C4 C2 127.4(9) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(8) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(8) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(8) . . ?
C8 C7 H7 120.1 . . ?
N3 C8 C7 121.5(8) . . ?
N3 C8 C9 109.3(8) . . ?
C7 C8 C9 129.2(9) . . ?
N4 C9 C8 114.5(7) . . ?
N4 C9 C10 121.0(9) . . ?
C10 C9 C8 124.5(10) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(9) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 C10 119.8(9) . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(9) . . ?
C13 C12 H12 120.3 . . ?
N4 C13 C12 122.3(8) . . ?
N4 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N5 C14 C3 115.9(6) . . ?
N5 C14 C15 121.4(7) . . ?
C15 C14 C3 122.6(7) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.7(7) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(7) . . ?
C18 C17 H17 120.6 . . ?
N5 C18 C17 121.9(7) . . ?
N5 C18 C19 117.9(6) . . ?
C17 C18 C19 120.2(7) . . ?
N6 C19 C18 115.7(7) . . ?
N6 C19 C20 121.6(7) . . ?
C20 C19 C18 122.7(8) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(7) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.3(8) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 121.1 . . ?
C23 C22 C21 117.8(8) . . ?
C23 C22 H22 121.1 . . ?
N6 C23 H23 118.1 . . ?
C22 C23 N6 123.8(8) . . ?
C22 C23 H23 118.1 . . ?
C32 C31 H31 127.4 . . ?
C32 C31 C33 105.1(6) . . ?
C33 C31 H31 127.4 . . ?
N11 C32 C31 107.8(6) . . ?
N11 C32 C34 119.3(7) . . ?
C31 C32 C34 132.9(7) . . ?
N12 C33 C31 111.8(6) . . ?
N12 C33 C44 114.5(6) . . ?
C31 C33 C44 133.7(7) . . ?
N13 C34 C32 118.8(7) . . ?
N13 C34 C35 123.8(7) . . ?
C35 C34 C32 117.4(8) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.8(7) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 121.0 . . ?
C37 C36 C35 117.9(8) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 H37 118.7 . . ?
C36 C37 C38 122.5(7) . . ?
C38 C37 H37 118.7 . . ?
N13 C38 C37 118.8(7) . . ?
N13 C38 C39 115.6(8) . . ?
C37 C38 C39 125.6(8) . . ?
N14 C39 C38 117.5(8) . . ?
N14 C39 C40 121.3(8) . . ?
C40 C39 C38 121.0(9) . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.8(9) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.7(8) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 122.1 . . ?
C41 C42 C43 115.7(8) . . ?
C43 C42 H42 122.1 . . ?
N14 C43 C42 124.3(9) . . ?
N14 C43 H43 117.8 . . ?
C42 C43 H43 117.8 . . ?
N15 C44 C33 109.9(6) . . ?
N15 C44 C45 120.7(7) . . ?
C45 C44 C33 129.4(7) . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 119.1(7) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(7) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.9 . . ?
C46 C47 C48 118.2(7) . . ?
C48 C47 H47 120.9 . . ?
N15 C48 C47 122.0(7) . . ?
N15 C48 C49 111.0(7) . . ?
C47 C48 C49 127.0(8) . . ?
N16 C49 C48 113.8(7) . . ?
N16 C49 C50 119.9(7) . . ?
C50 C49 C48 126.3(8) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.6(8) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 H51 121.5 . . ?
C50 C51 C52 117.0(8) . . ?
C52 C51 H51 121.5 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.3(8) . . ?
C53 C52 H52 119.4 . . ?
N16 C53 C52 120.8(7) . . ?
N16 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C62 C61 H61 127.6 . . ?
C62 C61 C63 104.9(6) . . ?
C63 C61 H61 127.6 . . ?
N21 C62 C64 113.9(6) . . ?
C61 C62 N21 110.2(6) . . ?
C61 C62 C64 136.0(7) . . ?
N22 C63 C61 109.2(6) . . ?
N22 C63 C74 119.0(7) . . ?
N22 C63 Fe3 50.9(5) . . ?
C61 C63 C74 131.7(8) . . ?
C61 C63 Fe3 155.9(6) . . ?
C74 C63 Fe3 69.1(5) . . ?
N23 C64 C62 110.9(6) . . ?
N23 C64 C65 121.3(7) . . ?
C65 C64 C62 127.8(7) . . ?
C64 C65 H65 121.3 . . ?
C66 C65 C64 117.4(7) . . ?
C66 C65 H65 121.3 . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.5(7) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 H67 121.9 . . ?
C66 C67 C68 116.2(7) . . ?
C68 C67 H67 121.9 . . ?
N23 C68 C67 122.9(7) . . ?
N23 C68 C69 110.1(6) . . ?
C67 C68 C69 127.0(8) . . ?
N24 C69 C68 113.3(7) . . ?
N24 C69 C70 123.1(7) . . ?
C70 C69 C68 123.6(8) . . ?
C69 C70 H70 120.4 . . ?
C69 C70 C71 119.2(8) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 120.3 . . ?
C70 C71 C72 119.4(8) . . ?
C72 C71 H71 120.3 . . ?
C71 C72 H72 120.8 . . ?
C73 C72 C71 118.3(8) . . ?
C73 C72 H72 120.8 . . ?
N24 C73 H73 118.5 . . ?
C72 C73 N24 123.1(8) . . ?
C72 C73 H73 118.5 . . ?
N25 C74 C63 117.7(7) . . ?
N25 C74 C75 122.2(8) . . ?
N25 C74 Fe3 46.7(5) . . ?
C63 C74 Fe3 76.4(5) . . ?
C75 C74 C63 120.1(8) . . ?
C75 C74 Fe3 153.2(7) . . ?
C74 C75 H75 120.3 . . ?
C74 C75 C76 119.4(9) . . ?
C76 C75 H75 120.3 . . ?
C75 C76 H76 121.5 . . ?
C77 C76 C75 116.9(9) . . ?
C77 C76 H76 121.5 . . ?
C76 C77 H77 118.7 . . ?
C76 C77 C78 122.7(9) . . ?
C78 C77 H77 118.7 . . ?
N25 C78 C77 119.3(9) . . ?
N25 C78 C79 116.9(9) . . ?
C77 C78 C79 123.8(9) . . ?
N26 C79 C78 116.3(9) . . ?
N26 C79 C80 120.1(9) . . ?
C80 C79 C78 123.7(10) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0(10) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.5(9) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 121.0 . . ?
C83 C82 C81 118.0(10) . . ?
C83 C82 H82 121.0 . . ?
N26 C83 C82 124.0(10) . . ?
N26 C83 H83 118.0 . . ?
C82 C83 H83 118.0 . . ?
C92 C91 H91 128.4 . . ?
C92 C91 C93 103.2(6) . . ?
C93 C91 H91 128.4 . . ?
N31 C92 C91 110.4(7) . . ?
N31 C92 C94 123.0(8) . . ?
N31 C92 Fe3 54.8(5) . . ?
C91 C92 C94 126.5(8) . . ?
C91 C92 Fe3 163.2(7) . . ?
C94 C92 Fe3 69.2(5) . . ?
N32 C93 C91 110.2(7) . . ?
N32 C93 C104 112.1(7) . . ?
C91 C93 C104 137.7(8) . . ?
N33 C94 C92 114.2(7) . . ?
N33 C94 C95 126.0(8) . . ?
N33 C94 Fe3 46.5(5) . . ?
C92 C94 Fe3 73.7(6) . . ?
C95 C94 C92 119.7(8) . . ?
C95 C94 Fe3 152.0(7) . . ?
C94 C95 H95 122.0 . . ?
C94 C95 C96 116.0(8) . . ?
C96 C95 H95 122.0 . . ?
C95 C96 H96 120.3 . . ?
C97 C96 C95 119.3(8) . . ?
C97 C96 H96 120.3 . . ?
C96 C97 H97 119.6 . . ?
C96 C97 C98 120.8(8) . . ?
C98 C97 H97 119.6 . . ?
N33 C98 C97 120.5(8) . . ?
N33 C98 C99A 117.6(7) . . ?
C97 C98 C99A 121.9(8) . . ?
N34A C99A C98 118.2(9) . . ?
N34A C99A C10B 120.2(8) . . ?
C10B C99A C98 121.5(9) . . ?
C12A C11A H11B 119.1 . . ?
C12A C11A C10B 121.8(10) . . ?
C10B C11A H11B 119.1 . . ?
C11A C12A H12A 122.3 . . ?
C11A C12A C0AA 115.4(10) . . ?
C0AA C12A H12A 122.3 . . ?
C99A N34A C0AA 117.2(8) . . ?
C99A C10B H10B 120.6 . . ?
C11A C10B C99A 118.8(9) . . ?
C11A C10B H10B 120.6 . . ?
N35 C104 C93 110.7(7) . . ?
N35 C104 C105 122.6(7) . . ?
C105 C104 C93 126.7(8) . . ?
C104 C105 H105 120.8 . . ?
C106 C105 C104 118.4(7) . . ?
C106 C105 H105 120.8 . . ?
C105 C106 H106 120.1 . . ?
C105 C106 C107 119.8(7) . . ?
C107 C106 H106 120.1 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.0(7) . . ?
C108 C107 H107 120.0 . . ?
N35 C108 C109 108.5(7) . . ?
C107 C108 N35 121.3(7) . . ?
C107 C108 C109 130.1(8) . . ?
N36 C109 C108 112.7(7) . . ?
N36 C109 C110 123.2(7) . . ?
C110 C109 C108 124.0(9) . . ?
C109 C110 H110 121.6 . . ?
C111 C110 C109 116.8(8) . . ?
C111 C110 H110 121.6 . . ?
C110 C111 H111 119.4 . . ?
C112 C111 C110 121.2(8) . . ?
C112 C111 H111 119.4 . . ?
C111 C112 H112 120.7 . . ?
C111 C112 C113 118.6(8) . . ?
C113 C112 H112 120.7 . . ?
N36 C113 C112 122.6(8) . . ?
N36 C113 H113 118.7 . . ?
C112 C113 H113 118.7 . . ?
F11 B1 F13 110.4(9) . . ?
F12 B1 F11 109.4(11) . . ?
F12 B1 F13 109.6(8) . . ?
F12 B1 F14 112.2(11) . . ?
F14 B1 F11 106.1(8) . . ?
F14 B1 F13 109.1(10) . . ?
F21 B2 F24 110.5(10) . . ?
F22 B2 F21 113.5(10) . . ?
F22 B2 F23 108.6(11) . . ?
F22 B2 F24 104.2(9) . . ?
F23 B2 F21 110.1(9) . . ?
F23 B2 F24 109.8(10) . . ?
F31 B3 F32 110.0(7) . . ?
F31 B3 F33 112.5(8) . . ?
F31 B3 F34 107.1(8) . . ?
F32 B3 F34 106.8(7) . . ?
F33 B3 F32 111.1(8) . . ?
F33 B3 F34 109.1(7) . . ?
F6 B0AA F5 95.3(9) . . ?
F6 B0AA F1 115.5(9) . . ?
F6 B0AA F2 117.1(10) . . ?
F1 B0AA F5 107.3(10) . . ?
F1 B0AA F2 117.1(9) . . ?
F2 B0AA F5 99.9(9) . . ?
C12A C0AA H0AA 116.8 . . ?
N34A C0AA C12A 126.5(10) . . ?
N34A C0AA H0AA 116.8 . . ?
N22 Fe3 N31 101.1(6) . . ?
N25 Fe3 N22 97.7(6) . . ?
N25 Fe3 N31 101.3(7) . . ?
N33 Fe3 N22 103.6(7) . . ?
N33 Fe3 N25 145.4(8) . . ?
N33 Fe3 N31 101.0(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -170.4(5) . . . . ?
Fe1 N1 C2 C1 173.1(4) . . . . ?
Fe1 N1 C2 C4 -5.3(7) . . . . ?
Fe1 N3 C4 C2 1.9(8) . . . . ?
Fe1 N3 C4 C5 -177.6(5) . . . . ?
Fe1 N3 C8 C7 175.8(6) . . . . ?
Fe1 N3 C8 C9 -2.5(8) . . . . ?
Fe1 N4 C9 C8 0.7(8) . . . . ?
Fe1 N4 C9 C10 -178.5(6) . . . . ?
Fe1 N4 C13 C12 178.3(6) . . . . ?
Fe1 N32 C93 C91 169.9(4) . . . . ?
Fe1 N32 C93 C104 -7.8(7) . . . . ?
Fe1 N35 C104 C93 4.2(7) . . . . ?
Fe1 N35 C104 C105 -174.1(5) . . . . ?
Fe1 N35 C108 C107 175.2(5) . . . . ?
Fe1 N35 C108 C109 -5.2(7) . . . . ?
Fe1 N36 C109 C108 -5.1(7) . . . . ?
Fe1 N36 C109 C110 177.5(6) . . . . ?
Fe1 N36 C113 C112 -176.8(6) . . . . ?
Fe2 N12 C33 C31 173.0(4) . . . . ?
Fe2 N12 C33 C44 -5.9(7) . . . . ?
Fe2 N15 C44 C33 3.6(7) . . . . ?
Fe2 N15 C44 C45 -174.6(5) . . . . ?
Fe2 N15 C48 C47 176.0(5) . . . . ?
Fe2 N15 C48 C49 -4.0(8) . . . . ?
Fe2 N16 C49 C48 -4.4(8) . . . . ?
Fe2 N16 C49 C50 177.9(6) . . . . ?
Fe2 N16 C53 C52 -177.7(6) . . . . ?
Fe2 N21 N22 C63 -171.6(5) . . . . ?
Fe2 N21 N22 Fe3 37.1(15) . . . . ?
Fe2 N21 C62 C61 172.9(5) . . . . ?
Fe2 N21 C62 C64 -5.9(7) . . . . ?
Fe2 N23 C64 C62 2.0(7) . . . . ?
Fe2 N23 C64 C65 -178.2(5) . . . . ?
Fe2 N23 C68 C67 179.1(5) . . . . ?
Fe2 N23 C68 C69 -0.4(7) . . . . ?
Fe2 N24 C69 C68 -2.1(7) . . . . ?
Fe2 N24 C69 C70 178.7(5) . . . . ?
Fe2 N24 C73 C72 -176.7(6) . . . . ?
N1 Fe1 N3 C4 -3.7(5) . . . . ?
N1 Fe1 N3 C8 -177.2(6) . . . . ?
N1 Fe1 N35 C104 -98.9(5) . . . . ?
N1 Fe1 N35 C108 88.5(5) . . . . ?
N1 N2 C3 C1 -2.5(7) . . . . ?
N1 N2 C3 C14 178.1(6) . . . . ?
N1 C2 C4 N3 2.2(8) . . . . ?
N1 C2 C4 C5 -178.4(7) . . . . ?
N2 N1 C2 C1 -1.1(7) . . . . ?
N2 N1 C2 C4 -179.5(5) . . . . ?
N2 C3 C14 N5 37.4(9) . . . . ?
N2 C3 C14 C15 -138.1(7) . . . . ?
N3 C4 C5 C6 3.6(11) . . . . ?
N3 C8 C9 N4 1.0(9) . . . . ?
N3 C8 C9 C10 -179.9(7) . . . . ?
N4 Fe1 N3 C4 175.8(5) . . . . ?
N4 Fe1 N3 C8 2.4(5) . . . . ?
N4 Fe1 N35 C104 82.6(5) . . . . ?
N4 Fe1 N35 C108 -90.0(5) . . . . ?
N4 C9 C10 C11 -2.3(12) . . . . ?
N5 C14 C15 C16 1.5(10) . . . . ?
N5 C18 C19 N6 -17.3(9) . . . . ?
N5 C18 C19 C20 165.2(6) . . . . ?
N6 C19 C20 C21 -1.4(10) . . . . ?
N11 N12 C33 C31 -0.7(7) . . . . ?
N11 N12 C33 C44 -179.7(5) . . . . ?
N11 C32 C34 N13 29.6(9) . . . . ?
N11 C32 C34 C35 -149.6(6) . . . . ?
N12 Fe2 N15 C44 -5.4(5) . . . . ?
N12 Fe2 N15 C48 -177.5(5) . . . . ?
N12 Fe2 N23 C64 -97.7(5) . . . . ?
N12 Fe2 N23 C68 85.7(5) . . . . ?
N12 N11 C32 C31 -2.0(7) . . . . ?
N12 N11 C32 C34 179.7(5) . . . . ?
N12 C33 C44 N15 1.7(8) . . . . ?
N12 C33 C44 C45 179.7(7) . . . . ?
N13 C34 C35 C36 -1.1(10) . . . . ?
N13 C38 C39 N14 -4.4(10) . . . . ?
N13 C38 C39 C40 -178.7(7) . . . . ?
N14 C39 C40 C41 3.3(12) . . . . ?
N15 C44 C45 C46 0.3(10) . . . . ?
N15 C48 C49 N16 5.3(9) . . . . ?
N15 C48 C49 C50 -177.1(7) . . . . ?
N16 Fe2 N15 C44 173.6(5) . . . . ?
N16 Fe2 N15 C48 1.4(5) . . . . ?
N16 Fe2 N23 C64 84.2(5) . . . . ?
N16 Fe2 N23 C68 -92.4(5) . . . . ?
N16 C49 C50 C51 -0.6(13) . . . . ?
N21 Fe2 N15 C44 -98.8(5) . . . . ?
N21 Fe2 N15 C48 89.1(5) . . . . ?
N21 Fe2 N23 C64 -4.1(5) . . . . ?
N21 Fe2 N23 C68 179.2(5) . . . . ?
N21 N22 C63 C61 -2.0(8) . . . . ?
N21 N22 C63 C74 -178.8(6) . . . . ?
N21 N22 C63 Fe3 -166.3(7) . . . . ?
N21 C62 C64 N23 2.6(8) . . . . ?
N21 C62 C64 C65 -177.2(6) . . . . ?
N22 N21 C62 C61 -3.2(7) . . . . ?
N22 N21 C62 C64 178.0(5) . . . . ?
N22 C63 C74 N25 32.8(10) . . . . ?
N22 C63 C74 C75 -146.6(7) . . . . ?
N22 C63 C74 Fe3 10.4(6) . . . . ?
N23 C64 C65 C66 0.1(10) . . . . ?
N23 C68 C69 N24 1.6(8) . . . . ?
N23 C68 C69 C70 -179.2(6) . . . . ?
N24 Fe2 N15 C44 81.6(5) . . . . ?
N24 Fe2 N15 C48 -90.5(5) . . . . ?
N24 Fe2 N23 C64 176.1(5) . . . . ?
N24 Fe2 N23 C68 -0.5(5) . . . . ?
N24 C69 C70 C71 -1.9(11) . . . . ?
N25 C74 C75 C76 -3.8(12) . . . . ?
N25 C78 C79 N26 0.0(11) . . . . ?
N25 C78 C79 C80 -179.2(7) . . . . ?
N26 C79 C80 C81 -0.2(13) . . . . ?
N31 N32 C93 C91 -2.3(7) . . . . ?
N31 N32 C93 C104 179.9(5) . . . . ?
N31 C92 C94 N33 34.5(9) . . . . ?
N31 C92 C94 C95 -142.2(8) . . . . ?
N31 C92 C94 Fe3 11.0(6) . . . . ?
N32 Fe1 N3 C4 -96.1(5) . . . . ?
N32 Fe1 N3 C8 90.4(5) . . . . ?
N32 Fe1 N35 C104 -6.7(5) . . . . ?
N32 Fe1 N35 C108 -179.3(5) . . . . ?
N32 N31 C92 C91 -0.3(7) . . . . ?
N32 N31 C92 C94 176.0(6) . . . . ?
N32 N31 C92 Fe3 -171.5(6) . . . . ?
N32 C93 C104 N35 2.5(7) . . . . ?
N32 C93 C104 C105 -179.2(6) . . . . ?
N33 C94 C95 C96 2.8(13) . . . . ?
N33 C98 C99A N34A -16.3(11) . . . . ?
N33 C98 C99A C10B 164.8(8) . . . . ?
N35 C104 C105 C106 -0.5(10) . . . . ?
N35 C108 C109 N36 6.3(8) . . . . ?
N35 C108 C109 C110 -176.4(7) . . . . ?
N36 Fe1 N3 C4 83.9(5) . . . . ?
N36 Fe1 N3 C8 -89.6(5) . . . . ?
N36 Fe1 N35 C104 174.7(5) . . . . ?
N36 Fe1 N35 C108 2.2(5) . . . . ?
N36 C109 C110 C111 -1.8(12) . . . . ?
C1 C2 C4 N3 -175.5(8) . . . . ?
C1 C2 C4 C5 3.9(14) . . . . ?
C1 C3 C14 N5 -141.8(7) . . . . ?
C1 C3 C14 C15 42.7(11) . . . . ?
C2 N1 N2 C3 2.2(7) . . . . ?
C2 C1 C3 N2 1.7(7) . . . . ?
C2 C1 C3 C14 -179.0(7) . . . . ?
C2 C4 C5 C6 -175.8(7) . . . . ?
C3 C1 C2 N1 -0.3(8) . . . . ?
C3 C1 C2 C4 177.5(8) . . . . ?
C3 C14 C15 C16 176.8(7) . . . . ?
C4 N3 C8 C7 2.2(10) . . . . ?
C4 N3 C8 C9 -176.1(6) . . . . ?
C4 C5 C6 C7 -1.4(12) . . . . ?
C5 C6 C7 C8 -0.3(12) . . . . ?
C6 C7 C8 N3 -0.2(12) . . . . ?
C6 C7 C8 C9 177.8(8) . . . . ?
C7 C8 C9 N4 -177.1(7) . . . . ?
C7 C8 C9 C10 2.0(13) . . . . ?
C8 N3 C4 C2 175.5(6) . . . . ?
C8 N3 C4 C5 -4.0(10) . . . . ?
C8 C9 C10 C11 178.6(8) . . . . ?
C9 N4 C13 C12 -2.7(11) . . . . ?
C9 C10 C11 C12 2.6(13) . . . . ?
C10 C11 C12 C13 -2.8(14) . . . . ?
C11 C12 C13 N4 3.0(13) . . . . ?
C13 N4 C9 C8 -178.5(6) . . . . ?
C13 N4 C9 C10 2.4(11) . . . . ?
C14 N5 C18 C17 0.5(9) . . . . ?
C14 N5 C18 C19 178.0(6) . . . . ?
C14 C15 C16 C17 -1.7(10) . . . . ?
C15 C16 C17 C18 1.3(10) . . . . ?
C16 C17 C18 N5 -0.7(10) . . . . ?
C16 C17 C18 C19 -178.1(6) . . . . ?
C17 C18 C19 N6 160.3(6) . . . . ?
C17 C18 C19 C20 -17.3(10) . . . . ?
C18 N5 C14 C3 -176.5(6) . . . . ?
C18 N5 C14 C15 -0.9(9) . . . . ?
C18 C19 C20 C21 176.0(6) . . . . ?
C19 N6 C23 C22 0.9(12) . . . . ?
C19 C20 C21 C22 0.7(11) . . . . ?
C20 C21 C22 C23 0.7(11) . . . . ?
C21 C22 C23 N6 -1.5(13) . . . . ?
C23 N6 C19 C18 -177.0(6) . . . . ?
C23 N6 C19 C20 0.6(10) . . . . ?
C31 C32 C34 N13 -148.2(7) . . . . ?
C31 C32 C34 C35 32.6(11) . . . . ?
C31 C33 C44 N15 -177.0(7) . . . . ?
C31 C33 C44 C45 1.1(13) . . . . ?
C32 N11 N12 Fe2 -169.6(5) . . . . ?
C32 N11 N12 C33 1.7(6) . . . . ?
C32 C31 C33 N12 -0.4(8) . . . . ?
C32 C31 C33 C44 178.2(7) . . . . ?
C32 C34 C35 C36 178.1(6) . . . . ?
C33 C31 C32 N11 1.4(7) . . . . ?
C33 C31 C32 C34 179.4(7) . . . . ?
C33 C44 C45 C46 -177.5(7) . . . . ?
C34 N13 C38 C37 -1.3(9) . . . . ?
C34 N13 C38 C39 177.4(6) . . . . ?
C34 C35 C36 C37 0.4(11) . . . . ?
C35 C36 C37 C38 -0.2(11) . . . . ?
C36 C37 C38 N13 0.7(11) . . . . ?
C36 C37 C38 C39 -177.9(7) . . . . ?
C37 C38 C39 N14 174.3(7) . . . . ?
C37 C38 C39 C40 -0.1(11) . . . . ?
C38 N13 C34 C32 -177.6(6) . . . . ?
C38 N13 C34 C35 1.6(9) . . . . ?
C38 C39 C40 C41 177.4(7) . . . . ?
C39 N14 C43 C42 1.8(15) . . . . ?
C39 C40 C41 C42 -1.9(13) . . . . ?
C40 C41 C42 C43 0.5(14) . . . . ?
C41 C42 C43 N14 -0.5(15) . . . . ?
C43 N14 C39 C38 -177.5(8) . . . . ?
C43 N14 C39 C40 -3.2(12) . . . . ?
C44 N15 C48 C47 3.9(10) . . . . ?
C44 N15 C48 C49 -176.2(6) . . . . ?
C44 C45 C46 C47 0.5(11) . . . . ?
C45 C46 C47 C48 0.7(12) . . . . ?
C46 C47 C48 N15 -3.0(11) . . . . ?
C46 C47 C48 C49 177.1(7) . . . . ?
C47 C48 C49 N16 -174.7(7) . . . . ?
C47 C48 C49 C50 2.9(13) . . . . ?
C48 N15 C44 C33 175.8(6) . . . . ?
C48 N15 C44 C45 -2.5(10) . . . . ?
C48 C49 C50 C51 -178.1(8) . . . . ?
C49 N16 C53 C52 -0.9(11) . . . . ?
C49 C50 C51 C52 0.6(15) . . . . ?
C50 C51 C52 C53 -0.8(15) . . . . ?
C51 C52 C53 N16 0.9(14) . . . . ?
C53 N16 C49 C48 178.5(6) . . . . ?
C53 N16 C49 C50 0.7(11) . . . . ?
C61 C62 C64 N23 -175.8(7) . . . . ?
C61 C62 C64 C65 4.5(13) . . . . ?
C61 C63 C74 N25 -143.2(8) . . . . ?
C61 C63 C74 C75 37.4(12) . . . . ?
C61 C63 C74 Fe3 -165.6(9) . . . . ?
C62 N21 N22 C63 3.2(7) . . . . ?
C62 N21 N22 Fe3 -148.2(11) . . . . ?
C62 C61 C63 N22 0.0(8) . . . . ?
C62 C61 C63 C74 176.3(7) . . . . ?
C62 C61 C63 Fe3 31.0(18) . . . . ?
C62 C64 C65 C66 179.8(7) . . . . ?
C63 C61 C62 N21 2.0(8) . . . . ?
C63 C61 C62 C64 -179.6(8) . . . . ?
C63 C74 C75 C76 175.6(7) . . . . ?
C64 N23 C68 C67 2.5(9) . . . . ?
C64 N23 C68 C69 -177.0(5) . . . . ?
C64 C65 C66 C67 0.4(11) . . . . ?
C65 C66 C67 C68 0.4(10) . . . . ?
C66 C67 C68 N23 -1.9(9) . . . . ?
C66 C67 C68 C69 177.5(6) . . . . ?
C67 C68 C69 N24 -177.9(6) . . . . ?
C67 C68 C69 C70 1.3(11) . . . . ?
C68 N23 C64 C62 178.7(5) . . . . ?
C68 N23 C64 C65 -1.5(9) . . . . ?
C68 C69 C70 C71 179.0(6) . . . . ?
C69 N24 C73 C72 0.9(10) . . . . ?
C69 C70 C71 C72 1.3(11) . . . . ?
C70 C71 C72 C73 0.3(12) . . . . ?
C71 C72 C73 N24 -1.4(12) . . . . ?
C73 N24 C69 C68 -180.0(5) . . . . ?
C73 N24 C69 C70 0.8(10) . . . . ?
C74 N25 C78 C77 -1.6(11) . . . . ?
C74 N25 C78 C79 -179.6(7) . . . . ?
C74 N25 Fe3 N22 19.2(7) . . . . ?
C74 N25 Fe3 N31 122.2(6) . . . . ?
C74 N25 Fe3 N33 -108.6(15) . . . . ?
C74 C75 C76 C77 3.6(13) . . . . ?
C75 C76 C77 C78 -2.7(13) . . . . ?
C76 C77 C78 N25 1.7(13) . . . . ?
C76 C77 C78 C79 179.6(8) . . . . ?
C77 C78 C79 N26 -178.0(8) . . . . ?
C77 C78 C79 C80 2.8(13) . . . . ?
C78 N25 C74 C63 -176.7(6) . . . . ?
C78 N25 C74 C75 2.7(10) . . . . ?
C78 N25 C74 Fe3 -146.1(9) . . . . ?
C78 N25 Fe3 N22 160.5(8) . . . . ?
C78 N25 Fe3 N31 -96.5(9) . . . . ?
C78 N25 Fe3 N33 33(2) . . . . ?
C78 C79 C80 C81 179.0(8) . . . . ?
C79 N26 C83 C82 0.4(17) . . . . ?
C79 C80 C81 C82 1.2(13) . . . . ?
C80 C81 C82 C83 -1.4(14) . . . . ?
C81 C82 C83 N26 0.7(16) . . . . ?
C83 N26 C79 C78 -179.9(9) . . . . ?
C83 N26 C79 C80 -0.6(14) . . . . ?
C91 C92 C94 N33 -149.9(7) . . . . ?
C91 C92 C94 C95 33.5(11) . . . . ?
C91 C92 C94 Fe3 -173.4(8) . . . . ?
C91 C93 C104 N35 -174.4(7) . . . . ?
C91 C93 C104 C105 3.8(12) . . . . ?
C92 N31 N32 Fe1 -168.5(5) . . . . ?
C92 N31 N32 C93 1.6(7) . . . . ?
C92 C91 C93 N32 2.1(7) . . . . ?
C92 C91 C93 C104 179.0(7) . . . . ?
C92 C94 C95 C96 179.0(7) . . . . ?
C93 C91 C92 N31 -1.1(7) . . . . ?
C93 C91 C92 C94 -177.2(6) . . . . ?
C93 C91 C92 Fe3 25(2) . . . . ?
C93 C104 C105 C106 -178.6(6) . . . . ?
C94 N33 C98 C97 -0.9(10) . . . . ?
C94 N33 C98 C99A 176.9(7) . . . . ?
C94 N33 Fe3 N22 126.9(6) . . . . ?
C94 N33 Fe3 N25 -106.8(15) . . . . ?
C94 N33 Fe3 N31 22.5(7) . . . . ?
C94 C95 C96 C97 -2.9(13) . . . . ?
C95 C96 C97 C98 1.3(14) . . . . ?
C96 C97 C98 N33 0.7(12) . . . . ?
C96 C97 C98 C99A -177.1(8) . . . . ?
C97 C98 C99A N34A 161.5(9) . . . . ?
C97 C98 C99A C10B -17.4(12) . . . . ?
C98 N33 C94 C92 -177.3(6) . . . . ?
C98 N33 C94 C95 -0.9(12) . . . . ?
C98 N33 C94 Fe3 -145.5(8) . . . . ?
C98 N33 Fe3 N22 -94.3(9) . . . . ?
C98 N33 Fe3 N25 32.0(19) . . . . ?
C98 N33 Fe3 N31 161.3(7) . . . . ?
C98 C99A N34A C0AA 179.9(9) . . . . ?
C98 C99A C10B C11A 179.8(10) . . . . ?
C99A N34A C0AA C12A 1(2) . . . . ?
C11A C12A C0AA N34A 0(2) . . . . ?
C12A C11A C10B C99A 0.0(19) . . . . ?
N34A C99A C10B C11A 0.9(16) . . . . ?
C10B C99A N34A C0AA -1.2(15) . . . . ?
C10B C11A C12A C0AA 0(2) . . . . ?
C104 N35 C108 C107 2.5(9) . . . . ?
C104 N35 C108 C109 -177.9(5) . . . . ?
C104 C105 C106 C107 1.1(11) . . . . ?
C105 C106 C107 C108 0.0(11) . . . . ?
C106 C107 C108 N35 -1.9(10) . . . . ?
C106 C107 C108 C109 178.6(7) . . . . ?
C107 C108 C109 N36 -174.2(7) . . . . ?
C107 C108 C109 C110 3.2(12) . . . . ?
C108 N35 C104 C93 177.1(5) . . . . ?
C108 N35 C104 C105 -1.3(9) . . . . ?
C108 C109 C110 C111 -178.9(7) . . . . ?
C109 N36 C113 C112 -1.5(11) . . . . ?
C109 C110 C111 C112 1.5(13) . . . . ?
C110 C111 C112 C113 -1.3(14) . . . . ?
C111 C112 C113 N36 1.2(13) . . . . ?
C113 N36 C109 C108 179.1(6) . . . . ?
C113 N36 C109 C110 1.8(10) . . . . ?
Fe3 N22 C63 C61 164.3(6) . . . . ?
Fe3 N22 C63 C74 -12.6(8) . . . . ?
Fe3 N25 C74 C63 -30.6(8) . . . . ?
Fe3 N25 C74 C75 148.8(8) . . . . ?
Fe3 N25 C78 C77 -136.7(9) . . . . ?
Fe3 N25 C78 C79 45.2(12) . . . . ?
Fe3 N31 N32 Fe1 33.8(17) . . . . ?
Fe3 N31 N32 C93 -156.1(13) . . . . ?
Fe3 N31 C92 C91 171.2(6) . . . . ?
Fe3 N31 C92 C94 -12.6(7) . . . . ?
Fe3 N33 C94 C92 -31.8(8) . . . . ?
Fe3 N33 C94 C95 144.5(8) . . . . ?
Fe3 N33 C98 C97 -134.0(9) . . . . ?
Fe3 N33 C98 C99A 43.8(11) . . . . ?
Fe3 C63 C74 N25 22.4(6) . . . . ?
Fe3 C63 C74 C75 -157.0(8) . . . . ?
Fe3 C74 C75 C76 53(2) . . . . ?
Fe3 C92 C94 N33 23.5(6) . . . . ?
Fe3 C92 C94 C95 -153.1(8) . . . . ?
Fe3 C94 C95 C96 66.5(18) . . . . ?

_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_tr_2013_fe3_200k_10ps
_database_code_depnum_ccdc_archive 'CCDC 1942232'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_200k_10ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_200k_10ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_200k_10ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.319 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_200k_10ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        276 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_200k_10ps 
;
PROBLEM: FCF-based   Twin Law ( 1 1 0)[ 3 5 1] Est.d BASF       0.97 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_200k_10ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.66 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_200k_10ps_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.80 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_200k_10ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_200k_10ps 
;
PROBLEM: Hirshfeld Test Diff for    N2       --C3       .        6.4 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_200k_10ps 
;
PROBLEM: Large Hirshfeld Difference N1       --N2       .       0.17 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_200k_10ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C11A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_200k_10ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C99A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_200k_10ps 
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.156 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_200k_10ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01385 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_200k_10ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    281.484 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT918_tr_2013_fe3_200k_10ps 
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          1 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 06:07 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1967.62
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4001
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3185
_diffrn_reflns_av_unetI/netI     0.3712
_diffrn_reflns_Laue_measured_fraction_full 0.675
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121826
_diffrn_reflns_point_group_measured_fraction_full 0.675
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        23.010
_diffrn_reflns_theta_max         23.010
_diffrn_reflns_theta_min         1.778
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.675
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5068
_reflns_number_total             8350
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2367
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.010
_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)+(0.1400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2071
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
 C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82),
  C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A),
 C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110), C111(H111),
 C112(H112), C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50264(5) 0.17482(7) 0.26765(4) 0.0660(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48456(5) 0.59037(7) 0.23145(4) 0.0619(4) Uani 1 1 d . . . . .
N1 N 0.4959(3) 0.2467(4) 0.2056(2) 0.0645(16) Uani 1 1 d . . . . .
N2 N 0.4511(3) 0.2872(4) 0.1668(3) 0.0632(16) Uani 1 1 d . . . . .
H2 H 0.413785 0.292291 0.166528 0.076 Uiso 1 1 calc R . . . .
N3 N 0.5825(3) 0.1745(4) 0.2696(3) 0.0696(16) Uani 1 1 d . . . . .
N4 N 0.5376(3) 0.1011(4) 0.3302(3) 0.0737(17) Uani 1 1 d . . . . .
N5 N 0.3882(3) 0.4158(4) 0.0889(2) 0.0625(16) Uani 1 1 d . . . . .
N6 N 0.2940(3) 0.4955(4) 0.1034(3) 0.0815(19) Uani 1 1 d . . . . .
N11 N 0.3917(3) 0.4406(4) 0.1987(2) 0.0624(16) Uani 1 1 d . . . . .
H11 H 0.394875 0.425504 0.167440 0.075 Uiso 1 1 calc R . . . .
N12 N 0.4258(3) 0.5006(3) 0.2316(2) 0.0540(14) Uani 1 1 d . . . . .
N13 N 0.3256(3) 0.2865(4) 0.1575(3) 0.0687(17) Uani 1 1 d . . . . .
N14 N 0.3582(4) 0.1902(5) 0.0880(3) 0.096(2) Uani 1 1 d . . . . .
N15 N 0.4796(3) 0.6095(4) 0.3000(2) 0.0641(16) Uani 1 1 d . . . . .
N16 N 0.5400(3) 0.6880(4) 0.2547(3) 0.0684(16) Uani 1 1 d . . . . .
N21 N 0.5531(3) 0.5113(3) 0.2487(3) 0.0592(15) Uani 1 1 d . . . . .
N22 N 0.5922(3) 0.4710(4) 0.2916(2) 0.0645(16) Uani 1 1 d . . . . .
N23 N 0.4890(3) 0.5774(4) 0.1622(2) 0.0597(15) Uani 1 1 d . . . . .
N24 N 0.4179(3) 0.6639(4) 0.1906(3) 0.0641(16) Uani 1 1 d . . . . .
N25 N 0.6677(3) 0.3417(5) 0.3571(3) 0.0809(19) Uani 1 1 d . . . . .
N26 N 0.6332(4) 0.2581(6) 0.4297(4) 0.118(3) Uani 1 1 d . . . . .
N31 N 0.5409(3) 0.3309(4) 0.3436(3) 0.0651(16) Uani 1 1 d . . . . .
N32 N 0.5011(3) 0.2712(4) 0.3144(2) 0.0636(16) Uani 1 1 d . . . . .
N33 N 0.5900(3) 0.4860(5) 0.4015(2) 0.0753(17) Uani 1 1 d . . . . .
N35 N 0.4236(3) 0.1663(4) 0.2675(3) 0.0625(15) Uani 1 1 d . . . . .
N36 N 0.4746(4) 0.0770(4) 0.2194(2) 0.0725(17) Uani 1 1 d . . . . .
C1 C 0.5315(4) 0.3010(5) 0.1438(3) 0.072(2) Uani 1 1 d . . . . .
H1 H 0.557823 0.316072 0.124934 0.087 Uiso 1 1 calc R . . . .
C2 C 0.5463(4) 0.2564(5) 0.1925(3) 0.065(2) Uani 1 1 d . . . . .
C3 C 0.4704(4) 0.3191(5) 0.1284(3) 0.070(2) Uani 1 1 d . . . . .
C4 C 0.5975(4) 0.2149(5) 0.2312(4) 0.075(2) Uani 1 1 d . . . . .
C5 C 0.6557(4) 0.2127(6) 0.2298(4) 0.085(2) Uani 1 1 d . . . . .
H5 H 0.665514 0.243494 0.202650 0.102 Uiso 1 1 calc R . . . .
C6 C 0.6990(5) 0.1646(6) 0.2689(5) 0.101(3) Uani 1 1 d . . . . .
H6 H 0.739248 0.161643 0.268862 0.122 Uiso 1 1 calc R . . . .
C7 C 0.6838(4) 0.1206(6) 0.3083(4) 0.091(3) Uani 1 1 d . . . . .
H7 H 0.713259 0.086788 0.335199 0.109 Uiso 1 1 calc R . . . .
C8 C 0.6252(5) 0.1267(5) 0.3077(3) 0.077(2) Uani 1 1 d . . . . .
C9 C 0.5979(5) 0.0849(5) 0.3433(3) 0.085(3) Uani 1 1 d . . . . .
C10 C 0.6291(4) 0.0319(6) 0.3859(4) 0.094(3) Uani 1 1 d . . . . .
H10 H 0.670731 0.019061 0.393378 0.113 Uiso 1 1 calc R . . . .
C11 C 0.5992(6) -0.0025(6) 0.4180(4) 0.107(3) Uani 1 1 d . . . . .
H11A H 0.620612 -0.037756 0.448448 0.129 Uiso 1 1 calc R . . . .
C12 C 0.5399(6) 0.0138(6) 0.4061(4) 0.109(3) Uani 1 1 d . . . . .
H12 H 0.518643 -0.010591 0.427416 0.131 Uiso 1 1 calc R . . . .
C13 C 0.5103(4) 0.0671(5) 0.3619(3) 0.085(2) Uani 1 1 d . . . . .
H13 H 0.468553 0.079743 0.353982 0.102 Uiso 1 1 calc R . . . .
C14 C 0.4304(4) 0.3641(5) 0.0806(3) 0.070(2) Uani 1 1 d . . . . .
C15 C 0.4321(4) 0.3488(5) 0.0293(3) 0.073(2) Uani 1 1 d . . . . .
H15 H 0.462065 0.311654 0.024451 0.088 Uiso 1 1 calc R . . . .
C16 C 0.3900(4) 0.3883(6) -0.0142(3) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.389988 0.378482 -0.049947 0.092 Uiso 1 1 calc R . . . .
C17 C 0.3483(4) 0.4410(5) -0.0064(3) 0.075(2) Uani 1 1 d . . . . .
H17 H 0.319395 0.469911 -0.036411 0.090 Uiso 1 1 calc R . . . .
C18 C 0.3478(4) 0.4531(5) 0.0456(3) 0.065(2) Uani 1 1 d . . . . .
C19 C 0.3013(4) 0.5068(5) 0.0567(3) 0.070(2) Uani 1 1 d . . . . .
C20 C 0.2663(4) 0.5650(6) 0.0193(3) 0.083(2) Uani 1 1 d . . . . .
H20 H 0.273323 0.574527 -0.013720 0.100 Uiso 1 1 calc R . . . .
C21 C 0.2220(4) 0.6089(5) 0.0293(4) 0.087(2) Uani 1 1 d . . . . .
H21 H 0.197464 0.648758 0.003057 0.105 Uiso 1 1 calc R . . . .
C22 C 0.2120(4) 0.5966(6) 0.0769(4) 0.090(2) Uani 1 1 d . . . . .
H22 H 0.180482 0.626354 0.084529 0.107 Uiso 1 1 calc R . . . .
C23 C 0.2497(4) 0.5390(6) 0.1132(4) 0.096(3) Uani 1 1 d . . . . .
H23 H 0.244186 0.529567 0.146877 0.115 Uiso 1 1 calc R . . . .
C31 C 0.3614(3) 0.4442(5) 0.2670(3) 0.0606(19) Uani 1 1 d . . . . .
H31 H 0.340100 0.433174 0.291051 0.073 Uiso 1 1 calc R . . . .
C32 C 0.3519(3) 0.4056(5) 0.2186(3) 0.0613(19) Uani 1 1 d . . . . .
C33 C 0.4073(4) 0.5019(5) 0.2746(3) 0.066(2) Uani 1 1 d . . . . .
C34 C 0.3091(4) 0.3405(5) 0.1894(3) 0.068(2) Uani 1 1 d . . . . .
C35 C 0.2526(4) 0.3347(5) 0.1946(3) 0.077(2) Uani 1 1 d . . . . .
H35 H 0.242539 0.373123 0.218563 0.093 Uiso 1 1 calc R . . . .
C36 C 0.2122(4) 0.2754(6) 0.1662(4) 0.086(2) Uani 1 1 d . . . . .
H36 H 0.173102 0.272004 0.169026 0.104 Uiso 1 1 calc R . . . .
C37 C 0.2284(4) 0.2193(6) 0.1329(3) 0.088(3) Uani 1 1 d . . . . .
H37 H 0.200734 0.175517 0.113354 0.105 Uiso 1 1 calc R . . . .
C38 C 0.2850(4) 0.2257(5) 0.1273(3) 0.073(2) Uani 1 1 d . . . . .
C39 C 0.3055(5) 0.1725(5) 0.0916(3) 0.076(2) Uani 1 1 d . . . . .
C40 C 0.2674(4) 0.1098(6) 0.0598(4) 0.092(3) Uani 1 1 d . . . . .
H40 H 0.228481 0.099203 0.061821 0.110 Uiso 1 1 calc R . . . .
C41 C 0.2879(6) 0.0636(6) 0.0254(4) 0.102(3) Uani 1 1 d . . . . .
H41 H 0.263106 0.019039 0.003494 0.123 Uiso 1 1 calc R . . . .
C42 C 0.3429(5) 0.0798(6) 0.0216(4) 0.100(3) Uani 1 1 d . . . . .
H42 H 0.357322 0.048127 -0.002406 0.120 Uiso 1 1 calc R . . . .
C43 C 0.3754(5) 0.1430(7) 0.0539(5) 0.115(3) Uani 1 1 d . . . . .
H43 H 0.414260 0.155107 0.052087 0.138 Uiso 1 1 calc R . . . .
C44 C 0.4386(4) 0.5650(5) 0.3159(3) 0.064(2) Uani 1 1 d . . . . .
C45 C 0.4311(3) 0.5820(5) 0.3636(3) 0.073(2) Uani 1 1 d . . . . .
H45 H 0.403034 0.549468 0.374573 0.088 Uiso 1 1 calc R . . . .
C46 C 0.4653(4) 0.6484(6) 0.3963(3) 0.086(2) Uani 1 1 d . . . . .
H46 H 0.460418 0.662175 0.429783 0.103 Uiso 1 1 calc R . . . .
C47 C 0.5056(4) 0.6932(5) 0.3804(3) 0.079(2) Uani 1 1 d . . . . .
H47 H 0.529761 0.737805 0.402794 0.095 Uiso 1 1 calc R . . . .
C48 C 0.5109(4) 0.6733(5) 0.3312(3) 0.070(2) Uani 1 1 d . . . . .
C49 C 0.5480(4) 0.7162(5) 0.3053(3) 0.074(2) Uani 1 1 d . . . . .
C50 C 0.5884(4) 0.7841(6) 0.3278(4) 0.098(3) Uani 1 1 d . . . . .
H50 H 0.593463 0.804008 0.363420 0.117 Uiso 1 1 calc R . . . .
C51 C 0.6209(5) 0.8225(6) 0.3003(4) 0.110(3) Uani 1 1 d . . . . .
H51 H 0.648309 0.868740 0.315888 0.132 Uiso 1 1 calc R . . . .
C52 C 0.6125(5) 0.7920(6) 0.2495(4) 0.105(3) Uani 1 1 d . . . . .
H52 H 0.634760 0.816522 0.229062 0.126 Uiso 1 1 calc R . . . .
C53 C 0.5717(4) 0.7256(6) 0.2276(4) 0.083(2) Uani 1 1 d . . . . .
H53 H 0.566047 0.705820 0.191880 0.100 Uiso 1 1 calc R . . . .
C61 C 0.6248(4) 0.4458(5) 0.2247(3) 0.073(2) Uani 1 1 d . . . . .
H61 H 0.647767 0.425588 0.203807 0.087 Uiso 1 1 calc R . . . .
C62 C 0.5728(4) 0.4938(5) 0.2073(3) 0.066(2) Uani 1 1 d . . . . .
C63 C 0.6363(4) 0.4334(5) 0.2784(4) 0.072(2) Uani 1 1 d . . . . .
C64 C 0.5343(4) 0.5297(5) 0.1557(3) 0.068(2) Uani 1 1 d . . . . .
C65 C 0.5383(4) 0.5223(5) 0.1047(4) 0.075(2) Uani 1 1 d . . . . .
H65 H 0.569902 0.489256 0.099514 0.090 Uiso 1 1 calc R . . . .
C66 C 0.4963(5) 0.5630(5) 0.0621(4) 0.079(2) Uani 1 1 d . . . . .
H66 H 0.498745 0.557568 0.026915 0.095 Uiso 1 1 calc R . . . .
C67 C 0.4508(4) 0.6115(5) 0.0681(3) 0.071(2) Uani 1 1 d . . . . .
H67 H 0.421039 0.639411 0.038164 0.085 Uiso 1 1 calc R . . . .
C68 C 0.4503(4) 0.6176(5) 0.1205(3) 0.066(2) Uani 1 1 d . . . . .
C69 C 0.4061(4) 0.6688(5) 0.1366(4) 0.069(2) Uani 1 1 d . . . . .
C70 C 0.3597(5) 0.7155(5) 0.1028(4) 0.085(2) Uani 1 1 d . . . . .
H70 H 0.353780 0.717874 0.065119 0.102 Uiso 1 1 calc R . . . .
C71 C 0.3213(4) 0.7594(6) 0.1220(4) 0.093(3) Uani 1 1 d . . . . .
H71 H 0.288078 0.791698 0.098117 0.112 Uiso 1 1 calc R . . . .
C72 C 0.3320(5) 0.7555(5) 0.1776(4) 0.092(3) Uani 1 1 d . . . . .
H72 H 0.306414 0.785467 0.192748 0.111 Uiso 1 1 calc R . . . .
C73 C 0.3804(4) 0.7077(5) 0.2100(4) 0.077(2) Uani 1 1 d . . . . .
H73 H 0.387764 0.705187 0.247995 0.093 Uiso 1 1 calc R . . . .
C74 C 0.6834(4) 0.3828(6) 0.3197(4) 0.081(2) Uani 1 1 d . . . . .
C75 C 0.7421(5) 0.3822(6) 0.3183(4) 0.102(3) Uani 1 1 d . . . . .
H75 H 0.751655 0.411443 0.290471 0.123 Uiso 1 1 calc R . . . .
C76 C 0.7858(5) 0.3371(7) 0.3594(5) 0.111(3) Uani 1 1 d . . . . .
H76 H 0.826636 0.335744 0.360814 0.133 Uiso 1 1 calc R . . . .
C77 C 0.7700(5) 0.2952(6) 0.3975(4) 0.102(3) Uani 1 1 d . . . . .
H77 H 0.799716 0.263020 0.425238 0.122 Uiso 1 1 calc R . . . .
C78 C 0.7116(5) 0.2984(6) 0.3967(4) 0.085(2) Uani 1 1 d . . . . .
C79 C 0.6921(5) 0.2521(6) 0.4361(4) 0.088(3) Uani 1 1 d . . . . .
C80 C 0.7306(4) 0.2071(6) 0.4793(4) 0.095(3) Uani 1 1 d . . . . .
H80 H 0.772564 0.203533 0.484430 0.114 Uiso 1 1 calc R . . . .
C81 C 0.7092(6) 0.1678(7) 0.5146(4) 0.108(3) Uani 1 1 d . . . . .
H81 H 0.736305 0.137119 0.544932 0.129 Uiso 1 1 calc R . . . .
C82 C 0.6494(7) 0.1714(6) 0.5075(4) 0.108(3) Uani 1 1 d . . . . .
H82 H 0.633293 0.142232 0.531311 0.130 Uiso 1 1 calc R . . . .
C83 C 0.6137(5) 0.2188(8) 0.4647(5) 0.122(3) Uani 1 1 d . . . . .
H83 H 0.571912 0.223971 0.459612 0.146 Uiso 1 1 calc R . . . .
C91 C 0.4616(4) 0.3389(5) 0.3690(3) 0.068(2) Uani 1 1 d . . . . .
H91 H 0.435094 0.354866 0.387596 0.081 Uiso 1 1 calc R . . . .
C92 C 0.5176(4) 0.3716(6) 0.3759(3) 0.073(2) Uani 1 1 d . . . . .
C93 C 0.4525(4) 0.2780(5) 0.3294(3) 0.066(2) Uani 1 1 d . . . . .
C94 C 0.5524(4) 0.4387(5) 0.4168(3) 0.072(2) Uani 1 1 d . . . . .
C95 C 0.5467(4) 0.4423(6) 0.4661(4) 0.103(3) Uani 1 1 d . . . . .
H95 H 0.520062 0.404378 0.475449 0.124 Uiso 1 1 calc R . . . .
C96 C 0.5817(5) 0.5038(7) 0.5027(3) 0.112(3) Uani 1 1 d . . . . .
H96 H 0.578546 0.510744 0.537579 0.135 Uiso 1 1 calc R . . . .
C97 C 0.6198(4) 0.5531(6) 0.4875(4) 0.091(3) Uani 1 1 d . . . . .
H97 H 0.644425 0.594985 0.512102 0.109 Uiso 1 1 calc R . . . .
C98 C 0.6240(4) 0.5443(6) 0.4374(3) 0.078(2) Uani 1 1 d . . . . .
C99A C 0.6675(4) 0.5939(6) 0.4206(4) 0.084(2) Uani 1 1 d . . . . .
C11A C 0.7342(6) 0.7095(8) 0.4314(5) 0.150(5) Uani 1 1 d . . . . .
H11B H 0.753732 0.759633 0.451083 0.180 Uiso 1 1 calc R . . . .
C12A C 0.7482(5) 0.6846(8) 0.3894(6) 0.136(4) Uani 1 1 d . . . . .
H12A H 0.775656 0.715884 0.377088 0.163 Uiso 1 1 calc R . . . .
N34A N 0.6818(5) 0.5665(5) 0.3798(4) 0.125(3) Uani 1 1 d . . . . .
C10B C 0.6940(6) 0.6681(7) 0.4476(4) 0.117(3) Uani 1 1 d . . . . .
H10B H 0.683983 0.689411 0.477352 0.141 Uiso 1 1 calc R . . . .
C104 C 0.4038(4) 0.2173(5) 0.3000(3) 0.0634(19) Uani 1 1 d . . . . .
C105 C 0.3476(4) 0.2089(6) 0.3045(3) 0.076(2) Uani 1 1 d . . . . .
H105 H 0.335334 0.245887 0.327689 0.091 Uiso 1 1 calc R . . . .
C106 C 0.3107(4) 0.1462(6) 0.2746(4) 0.083(2) Uani 1 1 d . . . . .
H106 H 0.271555 0.138403 0.276533 0.099 Uiso 1 1 calc R . . . .
C107 C 0.3298(4) 0.0922(5) 0.2405(3) 0.079(2) Uani 1 1 d . . . . .
H107 H 0.303424 0.048619 0.219039 0.095 Uiso 1 1 calc R . . . .
C108 C 0.3858(4) 0.1027(5) 0.2384(3) 0.069(2) Uani 1 1 d . . . . .
C109 C 0.4157(5) 0.0531(5) 0.2079(3) 0.077(2) Uani 1 1 d . . . . .
C110 C 0.3894(5) -0.0117(6) 0.1722(4) 0.096(3) Uani 1 1 d . . . . .
H110 H 0.348442 -0.028579 0.164717 0.115 Uiso 1 1 calc R . . . .
C111 C 0.4247(6) -0.0515(6) 0.1478(4) 0.107(3) Uani 1 1 d . . . . .
H111 H 0.407121 -0.096281 0.122139 0.128 Uiso 1 1 calc R . . . .
C112 C 0.4835(5) -0.0307(7) 0.1582(4) 0.104(3) Uani 1 1 d . . . . .
H112 H 0.507616 -0.060678 0.141514 0.125 Uiso 1 1 calc R . . . .
C113 C 0.5060(4) 0.0360(6) 0.1939(4) 0.085(2) Uani 1 1 d . . . . .
H113 H 0.546647 0.053955 0.200880 0.102 Uiso 1 1 calc R . . . .
B1 B 0.5418(6) 0.8027(8) 0.0817(5) 0.097(3) Uani 1 1 d . . . . .
F11 F 0.4918(3) 0.7989(3) 0.0957(3) 0.137(2) Uani 1 1 d . . . . .
F12 F 0.5276(6) 0.7984(6) 0.0295(3) 0.253(6) Uani 1 1 d . . . . .
F13 F 0.5789(3) 0.7321(3) 0.1057(2) 0.1134(16) Uani 1 1 d . . . . .
F14 F 0.5702(3) 0.8762(4) 0.1045(3) 0.161(3) Uani 1 1 d . . . . .
B2 B 0.7905(6) 0.9159(9) 0.3685(5) 0.095(3) Uani 1 1 d . . . . .
F21 F 0.7489(2) 0.9127(3) 0.39204(19) 0.1091(16) Uani 1 1 d . . . . .
F22 F 0.8404(4) 0.8743(5) 0.3965(5) 0.213(4) Uani 1 1 d . . . . .
F23 F 0.7675(4) 0.8774(5) 0.3189(3) 0.204(4) Uani 1 1 d . . . . .
F24 F 0.8070(2) 0.9973(4) 0.3640(2) 0.1172(17) Uani 1 1 d . . . . .
B3 B 0.2148(5) 0.9297(7) 0.1320(4) 0.077(3) Uani 1 1 d . . . . .
F31 F 0.1674(3) 0.8771(4) 0.1174(2) 0.140(2) Uani 1 1 d . . . . .
F32 F 0.2512(2) 0.9124(3) 0.18378(19) 0.0969(14) Uani 1 1 d . . . . .
F33 F 0.2457(2) 0.9242(3) 0.09740(19) 0.0925(14) Uani 1 1 d . . . . .
F34 F 0.1937(3) 1.0138(4) 0.1316(2) 0.1191(18) Uani 1 1 d . . . . .
B0AA B 0.5523(6) 0.8038(9) 0.5141(5) 0.092(3) Uani 1 1 d . . . . .
F5 F 0.4986(4) 0.8497(7) 0.4806(4) 0.225(4) Uani 1 1 d . . . . .
F6 F 0.5275(4) 0.7293(4) 0.5111(2) 0.162(3) Uani 1 1 d . . . . .
F1 F 0.5708(3) 0.8402(4) 0.5609(3) 0.150(2) Uani 1 1 d . . . . .
F2 F 0.5866(3) 0.8141(4) 0.4834(2) 0.149(2) Uani 1 1 d . . . . .
C0AA C 0.7205(6) 0.6118(9) 0.3656(5) 0.146(5) Uani 1 1 d . . . . .
H0AA H 0.729946 0.591000 0.335450 0.175 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6093(6) 0.4101(8) 0.3607(5) 0.078(7) Uani 0.089(4) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.928(6) . ?
Fe1 N3 1.864(6) . ?
Fe1 N4 1.923(6) . ?
Fe1 N32 1.931(6) . ?
Fe1 N35 1.865(6) . ?
Fe1 N36 1.924(7) . ?
Fe2 N12 1.953(5) . ?
Fe2 N15 1.867(5) . ?
Fe2 N16 1.939(6) . ?
Fe2 N21 1.941(6) . ?
Fe2 N23 1.869(6) . ?
Fe2 N24 1.923(6) . ?
N1 N2 1.333(8) . ?
N1 C2 1.354(9) . ?
N2 H2 0.8800 . ?
N2 C3 1.336(9) . ?
N3 C4 1.334(9) . ?
N3 C8 1.355(10) . ?
N4 C9 1.362(10) . ?
N4 C13 1.325(9) . ?
N5 C14 1.349(9) . ?
N5 C18 1.326(9) . ?
N6 C19 1.310(9) . ?
N6 C23 1.338(10) . ?
N11 H11 0.8800 . ?
N11 N12 1.323(7) . ?
N11 C32 1.339(8) . ?
N12 C33 1.346(8) . ?
N13 C34 1.330(9) . ?
N13 C38 1.369(9) . ?
N14 C39 1.307(10) . ?
N14 C43 1.322(11) . ?
N15 C44 1.364(8) . ?
N15 C48 1.321(9) . ?
N16 C49 1.345(9) . ?
N16 C53 1.331(9) . ?
N21 N22 1.329(7) . ?
N21 C62 1.349(8) . ?
N22 C63 1.336(9) . ?
N22 Fe3 1.953(14) . ?
N23 C64 1.353(9) . ?
N23 C68 1.305(9) . ?
N24 C69 1.345(9) . ?
N24 C73 1.348(9) . ?
N25 C74 1.325(10) . ?
N25 C78 1.352(10) . ?
N25 Fe3 1.760(14) . ?
N26 C79 1.341(11) . ?
N26 C83 1.309(11) . ?
N31 N32 1.342(8) . ?
N31 C92 1.319(9) . ?
N31 Fe3 1.940(15) . ?
N32 C93 1.340(8) . ?
N33 C94 1.315(9) . ?
N33 C98 1.339(9) . ?
N33 Fe3 1.748(14) . ?
N35 C104 1.357(9) . ?
N35 C108 1.359(9) . ?
N36 C109 1.362(10) . ?
N36 C113 1.319(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(10) . ?
C1 C3 1.378(10) . ?
C2 C4 1.424(11) . ?
C3 C14 1.450(11) . ?
C4 C5 1.384(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(11) . ?
C8 C9 1.457(12) . ?
C9 C10 1.369(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(12) . ?
C11 H11A 0.9500 . ?
C11 C12 1.344(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.343(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(10) . ?
C18 C19 1.479(10) . ?
C19 C20 1.367(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.344(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.365(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.346(9) . ?
C31 C33 1.358(9) . ?
C32 C34 1.434(10) . ?
C33 C44 1.446(10) . ?
C34 C35 1.389(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.338(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(11) . ?
C38 C39 1.449(11) . ?
C39 C40 1.377(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.354(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.337(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.353(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.353(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(10) . ?
C48 C49 1.442(11) . ?
C49 C50 1.395(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.358(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.361(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.362(10) . ?
C61 C63 1.350(10) . ?
C62 C64 1.446(10) . ?
C63 C74 1.470(12) . ?
C63 Fe3 2.486(16) . ?
C64 C65 1.381(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.355(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.359(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.381(10) . ?
C68 C69 1.482(10) . ?
C69 C70 1.345(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.360(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.393(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.369(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.397(11) . ?
C74 Fe3 2.389(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.385(13) . ?
C76 H76 0.9500 . ?
C76 C77 1.347(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.368(12) . ?
C78 C79 1.458(12) . ?
C79 C80 1.362(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.347(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.355(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.353(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.363(10) . ?
C91 C93 1.358(10) . ?
C92 C94 1.505(11) . ?
C92 Fe3 2.405(16) . ?
C93 C104 1.466(10) . ?
C94 C95 1.348(11) . ?
C94 Fe3 2.359(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.390(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.340(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.360(11) . ?
C98 C99A 1.464(11) . ?
C99A N34A 1.299(10) . ?
C99A C10B 1.371(12) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.314(13) . ?
C11A C10B 1.329(13) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.333(13) . ?
N34A C0AA 1.303(12) . ?
C10B H10B 0.9500 . ?
C104 C105 1.375(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.348(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.405(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.349(10) . ?
C108 C109 1.457(11) . ?
C109 C110 1.356(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.361(12) . ?
C111 H111 0.9500 . ?
C111 C112 1.350(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.363(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.352(12) . ?
B1 F12 1.292(13) . ?
B1 F13 1.396(13) . ?
B1 F14 1.340(12) . ?
B2 F21 1.332(11) . ?
B2 F22 1.311(14) . ?
B2 F23 1.356(12) . ?
B2 F24 1.326(12) . ?
B3 F31 1.320(10) . ?
B3 F32 1.354(11) . ?
B3 F33 1.353(10) . ?
B3 F34 1.382(11) . ?
B0AA F5 1.443(14) . ?
B0AA F6 1.274(12) . ?
B0AA F1 1.278(12) . ?
B0AA F2 1.337(11) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N32 94.9(2) . . ?
N3 Fe1 N1 78.8(3) . . ?
N3 Fe1 N4 81.5(3) . . ?
N3 Fe1 N32 103.3(3) . . ?
N3 Fe1 N35 175.6(3) . . ?
N3 Fe1 N36 97.1(3) . . ?
N4 Fe1 N1 160.2(3) . . ?
N4 Fe1 N32 90.3(2) . . ?
N4 Fe1 N36 92.7(3) . . ?
N35 Fe1 N1 104.8(3) . . ?
N35 Fe1 N4 94.9(3) . . ?
N35 Fe1 N32 79.1(3) . . ?
N35 Fe1 N36 80.5(3) . . ?
N36 Fe1 N1 89.1(2) . . ?
N36 Fe1 N32 159.6(3) . . ?
N15 Fe2 N12 79.8(3) . . ?
N15 Fe2 N16 80.7(3) . . ?
N15 Fe2 N21 101.8(3) . . ?
N15 Fe2 N23 177.0(3) . . ?
N15 Fe2 N24 97.4(3) . . ?
N16 Fe2 N12 160.6(3) . . ?
N16 Fe2 N21 89.9(2) . . ?
N21 Fe2 N12 95.2(2) . . ?
N23 Fe2 N12 102.1(2) . . ?
N23 Fe2 N16 97.2(3) . . ?
N23 Fe2 N21 80.3(3) . . ?
N23 Fe2 N24 80.5(3) . . ?
N24 Fe2 N12 88.6(2) . . ?
N24 Fe2 N16 92.7(2) . . ?
N24 Fe2 N21 160.8(3) . . ?
N2 N1 Fe1 135.9(5) . . ?
N2 N1 C2 106.5(6) . . ?
C2 N1 Fe1 117.4(5) . . ?
N1 N2 H2 124.5 . . ?
N1 N2 C3 111.0(6) . . ?
C3 N2 H2 124.5 . . ?
C4 N3 Fe1 120.8(6) . . ?
C4 N3 C8 118.9(7) . . ?
C8 N3 Fe1 120.0(6) . . ?
C9 N4 Fe1 114.6(6) . . ?
C13 N4 Fe1 127.7(6) . . ?
C13 N4 C9 117.7(7) . . ?
C18 N5 C14 117.6(6) . . ?
C19 N6 C23 118.9(7) . . ?
N12 N11 H11 124.1 . . ?
N12 N11 C32 111.8(5) . . ?
C32 N11 H11 124.1 . . ?
N11 N12 Fe2 139.2(5) . . ?
N11 N12 C33 104.8(5) . . ?
C33 N12 Fe2 115.6(5) . . ?
C34 N13 C38 119.3(7) . . ?
C39 N14 C43 117.6(8) . . ?
C44 N15 Fe2 120.5(5) . . ?
C48 N15 Fe2 120.2(5) . . ?
C48 N15 C44 118.8(6) . . ?
C49 N16 Fe2 113.8(5) . . ?
C53 N16 Fe2 127.5(6) . . ?
C53 N16 C49 118.6(7) . . ?
N22 N21 Fe2 139.3(5) . . ?
N22 N21 C62 104.9(6) . . ?
C62 N21 Fe2 115.6(6) . . ?
N21 N22 C63 110.5(6) . . ?
N21 N22 Fe3 149.7(6) . . ?
C63 N22 Fe3 96.4(6) . . ?
C64 N23 Fe2 119.8(5) . . ?
C68 N23 Fe2 120.3(5) . . ?
C68 N23 C64 119.8(6) . . ?
C69 N24 Fe2 116.4(6) . . ?
C69 N24 C73 116.9(7) . . ?
C73 N24 Fe2 126.6(6) . . ?
C74 N25 C78 117.7(8) . . ?
C74 N25 Fe3 100.6(7) . . ?
C78 N25 Fe3 130.7(8) . . ?
C83 N26 C79 119.0(9) . . ?
N32 N31 Fe3 156.3(7) . . ?
C92 N31 N32 108.9(6) . . ?
C92 N31 Fe3 93.2(7) . . ?
N31 N32 Fe1 136.1(6) . . ?
C93 N32 Fe1 117.2(6) . . ?
C93 N32 N31 106.0(6) . . ?
C94 N33 C98 117.0(7) . . ?
C94 N33 Fe3 99.7(7) . . ?
C98 N33 Fe3 131.0(7) . . ?
C104 N35 Fe1 121.6(6) . . ?
C104 N35 C108 117.7(7) . . ?
C108 N35 Fe1 120.5(6) . . ?
C109 N36 Fe1 116.2(6) . . ?
C113 N36 Fe1 125.7(6) . . ?
C113 N36 C109 117.9(7) . . ?
C2 C1 H1 127.3 . . ?
C3 C1 H1 127.3 . . ?
C3 C1 C2 105.5(7) . . ?
N1 C2 C1 109.4(7) . . ?
N1 C2 C4 111.6(7) . . ?
C1 C2 C4 139.0(8) . . ?
N2 C3 C1 107.7(7) . . ?
N2 C3 C14 122.5(8) . . ?
C1 C3 C14 129.8(8) . . ?
N3 C4 C2 111.3(7) . . ?
N3 C4 C5 122.6(8) . . ?
C5 C4 C2 126.1(9) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.1(8) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(9) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.8(8) . . ?
C8 C7 H7 120.6 . . ?
N3 C8 C7 121.5(8) . . ?
N3 C8 C9 109.4(8) . . ?
C7 C8 C9 129.1(9) . . ?
N4 C9 C8 114.5(8) . . ?
N4 C9 C10 121.7(9) . . ?
C10 C9 C8 123.8(10) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(9) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 C10 120.1(9) . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.5(9) . . ?
C13 C12 H12 120.8 . . ?
N4 C13 C12 123.0(9) . . ?
N4 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N5 C14 C3 115.5(7) . . ?
N5 C14 C15 122.3(7) . . ?
C15 C14 C3 122.0(8) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(7) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(7) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(8) . . ?
C18 C17 H17 120.2 . . ?
N5 C18 C17 122.2(7) . . ?
N5 C18 C19 115.4(7) . . ?
C17 C18 C19 122.3(8) . . ?
N6 C19 C18 117.5(7) . . ?
N6 C19 C20 120.9(8) . . ?
C20 C19 C18 121.6(8) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(8) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(8) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 121.8 . . ?
C21 C22 C23 116.4(8) . . ?
C23 C22 H22 121.8 . . ?
N6 C23 C22 123.2(8) . . ?
N6 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C32 C31 H31 126.8 . . ?
C32 C31 C33 106.4(6) . . ?
C33 C31 H31 126.8 . . ?
N11 C32 C31 106.7(6) . . ?
N11 C32 C34 121.8(7) . . ?
C31 C32 C34 131.5(8) . . ?
N12 C33 C31 110.2(6) . . ?
N12 C33 C44 114.1(7) . . ?
C31 C33 C44 135.6(7) . . ?
N13 C34 C32 117.7(7) . . ?
N13 C34 C35 121.8(8) . . ?
C35 C34 C32 120.5(8) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(8) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.6(8) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 120.9(8) . . ?
C38 C37 H37 119.5 . . ?
N13 C38 C37 119.0(8) . . ?
N13 C38 C39 115.8(8) . . ?
C37 C38 C39 125.2(9) . . ?
N14 C39 C38 118.2(8) . . ?
N14 C39 C40 122.3(8) . . ?
C40 C39 C38 119.4(10) . . ?
C39 C40 H40 121.5 . . ?
C41 C40 C39 117.1(9) . . ?
C41 C40 H40 121.5 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(9) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 122.1 . . ?
C43 C42 C41 115.9(9) . . ?
C43 C42 H42 122.1 . . ?
N14 C43 C42 125.5(9) . . ?
N14 C43 H43 117.2 . . ?
C42 C43 H43 117.2 . . ?
N15 C44 C33 109.5(6) . . ?
C45 C44 N15 121.8(7) . . ?
C45 C44 C33 128.7(8) . . ?
C44 C45 H45 120.8 . . ?
C44 C45 C46 118.4(7) . . ?
C46 C45 H45 120.8 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(7) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(8) . . ?
C48 C47 H47 120.5 . . ?
N15 C48 C47 122.0(7) . . ?
N15 C48 C49 110.1(7) . . ?
C47 C48 C49 127.9(8) . . ?
N16 C49 C48 115.0(7) . . ?
N16 C49 C50 119.7(8) . . ?
C50 C49 C48 125.3(8) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.8(8) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 121.3 . . ?
C50 C51 C52 117.4(9) . . ?
C52 C51 H51 121.3 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(8) . . ?
C53 C52 H52 120.0 . . ?
N16 C53 C52 122.6(8) . . ?
N16 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C62 C61 H61 127.7 . . ?
C63 C61 H61 127.7 . . ?
C63 C61 C62 104.5(7) . . ?
N21 C62 C61 111.2(7) . . ?
N21 C62 C64 113.4(7) . . ?
C61 C62 C64 135.4(7) . . ?
N22 C63 C61 108.8(7) . . ?
N22 C63 C74 119.3(8) . . ?
N22 C63 Fe3 51.3(5) . . ?
C61 C63 C74 131.7(9) . . ?
C61 C63 Fe3 155.3(7) . . ?
C74 C63 Fe3 68.9(6) . . ?
N23 C64 C62 110.5(6) . . ?
N23 C64 C65 119.5(8) . . ?
C65 C64 C62 130.0(8) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 C64 118.8(8) . . ?
C66 C65 H65 120.6 . . ?
C65 C66 H66 118.9 . . ?
C65 C66 C67 122.1(7) . . ?
C67 C66 H66 118.9 . . ?
C66 C67 H67 122.1 . . ?
C66 C67 C68 115.9(7) . . ?
C68 C67 H67 122.1 . . ?
N23 C68 C67 123.7(7) . . ?
N23 C68 C69 111.2(7) . . ?
C67 C68 C69 125.1(9) . . ?
N24 C69 C68 111.6(7) . . ?
N24 C69 C70 122.8(8) . . ?
C70 C69 C68 125.6(8) . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.8(8) . . ?
C71 C70 H70 119.6 . . ?
C70 C71 H71 121.0 . . ?
C70 C71 C72 118.0(8) . . ?
C72 C71 H71 121.0 . . ?
C71 C72 H72 120.7 . . ?
C73 C72 C71 118.5(8) . . ?
C73 C72 H72 120.7 . . ?
N24 C73 C72 123.0(8) . . ?
N24 C73 H73 118.5 . . ?
C72 C73 H73 118.5 . . ?
N25 C74 C63 117.7(8) . . ?
N25 C74 C75 123.7(9) . . ?
N25 C74 Fe3 46.4(5) . . ?
C63 C74 Fe3 76.1(6) . . ?
C75 C74 C63 118.6(9) . . ?
C75 C74 Fe3 154.2(7) . . ?
C74 C75 H75 121.6 . . ?
C76 C75 C74 116.9(9) . . ?
C76 C75 H75 121.6 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.6(10) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.7(10) . . ?
C78 C77 H77 119.7 . . ?
N25 C78 C77 121.4(10) . . ?
N25 C78 C79 115.9(9) . . ?
C77 C78 C79 122.6(10) . . ?
N26 C79 C78 116.7(9) . . ?
N26 C79 C80 119.6(10) . . ?
C80 C79 C78 123.6(11) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0(10) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 119.6 . . ?
C80 C81 C82 120.8(10) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 121.8 . . ?
C83 C82 C81 116.4(10) . . ?
C83 C82 H82 121.8 . . ?
N26 C83 C82 124.2(11) . . ?
N26 C83 H83 117.9 . . ?
C82 C83 H83 117.9 . . ?
C92 C91 H91 128.1 . . ?
C93 C91 H91 128.1 . . ?
C93 C91 C92 103.7(7) . . ?
N31 C92 C91 110.2(7) . . ?
N31 C92 C94 122.5(8) . . ?
N31 C92 Fe3 53.6(5) . . ?
C91 C92 C94 127.1(8) . . ?
C91 C92 Fe3 162.4(7) . . ?
C94 C92 Fe3 69.9(6) . . ?
N32 C93 C91 111.1(7) . . ?
N32 C93 C104 112.7(7) . . ?
C91 C93 C104 136.2(8) . . ?
N33 C94 C92 114.5(7) . . ?
N33 C94 C95 125.3(8) . . ?
N33 C94 Fe3 46.9(5) . . ?
C92 C94 Fe3 73.3(6) . . ?
C95 C94 C92 120.1(8) . . ?
C95 C94 Fe3 151.5(7) . . ?
C94 C95 H95 121.4 . . ?
C94 C95 C96 117.2(8) . . ?
C96 C95 H95 121.4 . . ?
C95 C96 H96 120.9 . . ?
C97 C96 C95 118.2(8) . . ?
C97 C96 H96 120.9 . . ?
C96 C97 H97 119.4 . . ?
C96 C97 C98 121.3(8) . . ?
C98 C97 H97 119.4 . . ?
N33 C98 C97 121.1(8) . . ?
N33 C98 C99A 116.3(7) . . ?
C97 C98 C99A 122.5(8) . . ?
N34A C99A C98 119.5(8) . . ?
N34A C99A C10B 119.5(9) . . ?
C10B C99A C98 121.0(9) . . ?
C12A C11A H11B 118.4 . . ?
C12A C11A C10B 123.3(10) . . ?
C10B C11A H11B 118.4 . . ?
C11A C12A H12A 122.8 . . ?
C11A C12A C0AA 114.3(11) . . ?
C0AA C12A H12A 122.8 . . ?
C99A N34A C0AA 118.4(8) . . ?
C99A C10B H10B 120.8 . . ?
C11A C10B C99A 118.5(9) . . ?
C11A C10B H10B 120.8 . . ?
N35 C104 C93 108.6(7) . . ?
N35 C104 C105 123.7(7) . . ?
C105 C104 C93 127.7(8) . . ?
C104 C105 H105 121.4 . . ?
C106 C105 C104 117.3(8) . . ?
C106 C105 H105 121.4 . . ?
C105 C106 H106 119.8 . . ?
C105 C106 C107 120.5(8) . . ?
C107 C106 H106 119.8 . . ?
C106 C107 H107 120.3 . . ?
C108 C107 C106 119.5(7) . . ?
C108 C107 H107 120.3 . . ?
N35 C108 C109 109.6(8) . . ?
C107 C108 N35 121.3(7) . . ?
C107 C108 C109 129.1(9) . . ?
N36 C109 C108 113.0(8) . . ?
C110 C109 N36 122.1(8) . . ?
C110 C109 C108 124.8(10) . . ?
C109 C110 H110 121.7 . . ?
C109 C110 C111 116.6(9) . . ?
C111 C110 H110 121.7 . . ?
C110 C111 H111 118.2 . . ?
C112 C111 C110 123.6(9) . . ?
C112 C111 H111 118.2 . . ?
C111 C112 H112 122.0 . . ?
C111 C112 C113 115.9(9) . . ?
C113 C112 H112 122.0 . . ?
N36 C113 C112 123.8(9) . . ?
N36 C113 H113 118.1 . . ?
C112 C113 H113 118.1 . . ?
F11 B1 F13 108.1(10) . . ?
F12 B1 F11 111.3(11) . . ?
F12 B1 F13 108.9(9) . . ?
F12 B1 F14 114.7(12) . . ?
F14 B1 F11 105.1(8) . . ?
F14 B1 F13 108.5(10) . . ?
F21 B2 F23 108.7(9) . . ?
F22 B2 F21 112.6(10) . . ?
F22 B2 F23 107.4(11) . . ?
F22 B2 F24 106.0(9) . . ?
F24 B2 F21 111.3(10) . . ?
F24 B2 F23 110.8(10) . . ?
F31 B3 F32 110.0(7) . . ?
F31 B3 F33 111.7(8) . . ?
F31 B3 F34 107.6(9) . . ?
F32 B3 F34 106.8(8) . . ?
F33 B3 F32 111.2(8) . . ?
F33 B3 F34 109.3(7) . . ?
F6 B0AA F5 96.7(10) . . ?
F6 B0AA F1 116.4(9) . . ?
F6 B0AA F2 115.5(10) . . ?
F1 B0AA F5 107.5(10) . . ?
F1 B0AA F2 117.1(10) . . ?
F2 B0AA F5 99.2(9) . . ?
C12A C0AA H0AA 117.0 . . ?
N34A C0AA C12A 126.1(10) . . ?
N34A C0AA H0AA 117.0 . . ?
N25 Fe3 N22 98.3(7) . . ?
N25 Fe3 N31 102.4(7) . . ?
N31 Fe3 N22 101.8(6) . . ?
N33 Fe3 N22 103.8(7) . . ?
N33 Fe3 N25 143.9(9) . . ?
N33 Fe3 N31 100.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -171.3(5) . . . . ?
Fe1 N1 C2 C1 173.1(4) . . . . ?
Fe1 N1 C2 C4 -4.4(8) . . . . ?
Fe1 N3 C4 C2 1.3(8) . . . . ?
Fe1 N3 C4 C5 -176.9(6) . . . . ?
Fe1 N3 C8 C7 175.9(6) . . . . ?
Fe1 N3 C8 C9 -2.4(8) . . . . ?
Fe1 N4 C9 C8 0.3(8) . . . . ?
Fe1 N4 C9 C10 -178.4(6) . . . . ?
Fe1 N4 C13 C12 179.5(6) . . . . ?
Fe1 N32 C93 C91 169.8(4) . . . . ?
Fe1 N32 C93 C104 -9.1(7) . . . . ?
Fe1 N35 C104 C93 3.3(7) . . . . ?
Fe1 N35 C104 C105 -174.8(5) . . . . ?
Fe1 N35 C108 C107 175.9(5) . . . . ?
Fe1 N35 C108 C109 -3.9(8) . . . . ?
Fe1 N36 C109 C108 -4.8(8) . . . . ?
Fe1 N36 C109 C110 176.5(6) . . . . ?
Fe1 N36 C113 C112 -177.0(7) . . . . ?
Fe2 N12 C33 C31 172.4(5) . . . . ?
Fe2 N12 C33 C44 -5.5(8) . . . . ?
Fe2 N15 C44 C33 4.3(8) . . . . ?
Fe2 N15 C44 C45 -175.1(6) . . . . ?
Fe2 N15 C48 C47 175.7(6) . . . . ?
Fe2 N15 C48 C49 -3.1(8) . . . . ?
Fe2 N16 C49 C48 -4.2(8) . . . . ?
Fe2 N16 C49 C50 177.6(6) . . . . ?
Fe2 N16 C53 C52 -176.4(7) . . . . ?
Fe2 N21 N22 C63 -170.8(5) . . . . ?
Fe2 N21 N22 Fe3 38.0(15) . . . . ?
Fe2 N21 C62 C61 173.3(5) . . . . ?
Fe2 N21 C62 C64 -6.7(8) . . . . ?
Fe2 N23 C64 C62 1.3(8) . . . . ?
Fe2 N23 C64 C65 -178.2(5) . . . . ?
Fe2 N23 C68 C67 179.8(5) . . . . ?
Fe2 N23 C68 C69 -1.1(8) . . . . ?
Fe2 N24 C69 C68 -2.6(7) . . . . ?
Fe2 N24 C69 C70 177.9(6) . . . . ?
Fe2 N24 C73 C72 -176.8(6) . . . . ?
N1 Fe1 N3 C4 -2.9(5) . . . . ?
N1 Fe1 N3 C8 -177.1(6) . . . . ?
N1 Fe1 N35 C104 -98.7(5) . . . . ?
N1 Fe1 N35 C108 87.6(5) . . . . ?
N1 N2 C3 C1 -2.1(8) . . . . ?
N1 N2 C3 C14 178.1(6) . . . . ?
N1 C2 C4 N3 2.0(9) . . . . ?
N1 C2 C4 C5 -179.9(7) . . . . ?
N2 N1 C2 C1 -2.2(7) . . . . ?
N2 N1 C2 C4 -179.6(5) . . . . ?
N2 C3 C14 N5 37.5(10) . . . . ?
N2 C3 C14 C15 -137.0(7) . . . . ?
N3 C4 C5 C6 2.0(12) . . . . ?
N3 C8 C9 N4 1.2(9) . . . . ?
N3 C8 C9 C10 180.0(7) . . . . ?
N4 Fe1 N3 C4 176.4(6) . . . . ?
N4 Fe1 N3 C8 2.2(5) . . . . ?
N4 Fe1 N35 C104 83.0(5) . . . . ?
N4 Fe1 N35 C108 -90.7(5) . . . . ?
N4 C9 C10 C11 -3.1(12) . . . . ?
N5 C14 C15 C16 0.6(11) . . . . ?
N5 C18 C19 N6 -17.1(9) . . . . ?
N5 C18 C19 C20 164.0(7) . . . . ?
N6 C19 C20 C21 -2.9(12) . . . . ?
N11 N12 C33 C31 -1.3(7) . . . . ?
N11 N12 C33 C44 -179.2(6) . . . . ?
N11 C32 C34 N13 31.3(10) . . . . ?
N11 C32 C34 C35 -148.8(7) . . . . ?
N12 Fe2 N15 C44 -5.8(5) . . . . ?
N12 Fe2 N15 C48 -178.1(6) . . . . ?
N12 Fe2 N23 C64 -97.1(5) . . . . ?
N12 Fe2 N23 C68 86.3(5) . . . . ?
N12 N11 C32 C31 -0.8(8) . . . . ?
N12 N11 C32 C34 178.5(6) . . . . ?
N12 C33 C44 N15 1.0(8) . . . . ?
N12 C33 C44 C45 -179.6(7) . . . . ?
N13 C34 C35 C36 -1.8(11) . . . . ?
N13 C38 C39 N14 -4.6(10) . . . . ?
N13 C38 C39 C40 -180.0(7) . . . . ?
N14 C39 C40 C41 2.5(13) . . . . ?
N15 C44 C45 C46 1.6(11) . . . . ?
N15 C48 C49 N16 4.6(9) . . . . ?
N15 C48 C49 C50 -177.3(7) . . . . ?
N16 Fe2 N15 C44 173.0(6) . . . . ?
N16 Fe2 N15 C48 0.7(5) . . . . ?
N16 Fe2 N23 C64 84.8(5) . . . . ?
N16 Fe2 N23 C68 -91.8(5) . . . . ?
N16 C49 C50 C51 -0.7(13) . . . . ?
N21 Fe2 N15 C44 -99.0(5) . . . . ?
N21 Fe2 N15 C48 88.7(6) . . . . ?
N21 Fe2 N23 C64 -3.9(5) . . . . ?
N21 Fe2 N23 C68 179.6(5) . . . . ?
N21 N22 C63 C61 -2.7(8) . . . . ?
N21 N22 C63 C74 -178.0(6) . . . . ?
N21 N22 C63 Fe3 -165.9(7) . . . . ?
N21 C62 C64 N23 3.5(9) . . . . ?
N21 C62 C64 C65 -177.0(7) . . . . ?
N22 N21 C62 C61 -2.3(8) . . . . ?
N22 N21 C62 C64 177.8(6) . . . . ?
N22 C63 C74 N25 31.4(11) . . . . ?
N22 C63 C74 C75 -147.1(7) . . . . ?
N22 C63 C74 Fe3 10.1(7) . . . . ?
N23 C64 C65 C66 -0.2(11) . . . . ?
N23 C68 C69 N24 2.3(8) . . . . ?
N23 C68 C69 C70 -178.2(7) . . . . ?
N24 Fe2 N15 C44 81.5(5) . . . . ?
N24 Fe2 N15 C48 -90.8(6) . . . . ?
N24 Fe2 N23 C64 176.4(5) . . . . ?
N24 Fe2 N23 C68 -0.2(5) . . . . ?
N24 C69 C70 C71 -1.3(12) . . . . ?
N25 C74 C75 C76 -1.3(13) . . . . ?
N25 C78 C79 N26 -0.9(12) . . . . ?
N25 C78 C79 C80 -178.2(7) . . . . ?
N26 C79 C80 C81 1.2(14) . . . . ?
N31 N32 C93 C91 -2.2(7) . . . . ?
N31 N32 C93 C104 178.9(5) . . . . ?
N31 C92 C94 N33 33.8(10) . . . . ?
N31 C92 C94 C95 -141.5(8) . . . . ?
N31 C92 C94 Fe3 10.8(7) . . . . ?
N32 Fe1 N3 C4 -95.3(6) . . . . ?
N32 Fe1 N3 C8 90.5(6) . . . . ?
N32 Fe1 N35 C104 -6.4(5) . . . . ?
N32 Fe1 N35 C108 179.8(5) . . . . ?
N32 N31 C92 C91 0.6(8) . . . . ?
N32 N31 C92 C94 175.8(6) . . . . ?
N32 N31 C92 Fe3 -171.5(7) . . . . ?
N32 C93 C104 N35 3.8(8) . . . . ?
N32 C93 C104 C105 -178.2(6) . . . . ?
N33 C94 C95 C96 3.1(14) . . . . ?
N33 C98 C99A N34A -16.3(12) . . . . ?
N33 C98 C99A C10B 164.6(8) . . . . ?
N35 C104 C105 C106 -0.1(11) . . . . ?
N35 C108 C109 N36 5.4(9) . . . . ?
N35 C108 C109 C110 -176.0(7) . . . . ?
N36 Fe1 N3 C4 84.7(6) . . . . ?
N36 Fe1 N3 C8 -89.5(6) . . . . ?
N36 Fe1 N35 C104 174.9(5) . . . . ?
N36 Fe1 N35 C108 1.1(5) . . . . ?
N36 C109 C110 C111 -0.8(12) . . . . ?
C1 C2 C4 N3 -174.4(8) . . . . ?
C1 C2 C4 C5 3.7(15) . . . . ?
C1 C3 C14 N5 -142.3(7) . . . . ?
C1 C3 C14 C15 43.2(12) . . . . ?
C2 N1 N2 C3 2.6(7) . . . . ?
C2 C1 C3 N2 0.7(8) . . . . ?
C2 C1 C3 C14 -179.5(7) . . . . ?
C2 C4 C5 C6 -175.9(8) . . . . ?
C3 C1 C2 N1 0.9(8) . . . . ?
C3 C1 C2 C4 177.4(9) . . . . ?
C3 C14 C15 C16 174.8(7) . . . . ?
C4 N3 C8 C7 1.6(11) . . . . ?
C4 N3 C8 C9 -176.8(6) . . . . ?
C4 C5 C6 C7 -0.3(13) . . . . ?
C5 C6 C7 C8 -0.6(13) . . . . ?
C6 C7 C8 N3 0.0(12) . . . . ?
C6 C7 C8 C9 178.0(8) . . . . ?
C7 C8 C9 N4 -176.9(7) . . . . ?
C7 C8 C9 C10 1.8(13) . . . . ?
C8 N3 C4 C2 175.6(6) . . . . ?
C8 N3 C4 C5 -2.6(11) . . . . ?
C8 C9 C10 C11 178.3(8) . . . . ?
C9 N4 C13 C12 -2.3(12) . . . . ?
C9 C10 C11 C12 2.1(14) . . . . ?
C10 C11 C12 C13 -1.3(15) . . . . ?
C11 C12 C13 N4 1.5(14) . . . . ?
C13 N4 C9 C8 -178.1(7) . . . . ?
C13 N4 C9 C10 3.1(11) . . . . ?
C14 N5 C18 C17 -0.6(10) . . . . ?
C14 N5 C18 C19 178.0(6) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C15 C16 C17 C18 -1.6(11) . . . . ?
C16 C17 C18 N5 1.7(11) . . . . ?
C16 C17 C18 C19 -176.8(7) . . . . ?
C17 C18 C19 N6 161.6(7) . . . . ?
C17 C18 C19 C20 -17.3(11) . . . . ?
C18 N5 C14 C3 -175.0(6) . . . . ?
C18 N5 C14 C15 -0.5(10) . . . . ?
C18 C19 C20 C21 176.0(7) . . . . ?
C19 N6 C23 C22 -1.3(13) . . . . ?
C19 C20 C21 C22 0.8(12) . . . . ?
C20 C21 C22 C23 0.9(12) . . . . ?
C21 C22 C23 N6 -0.7(13) . . . . ?
C23 N6 C19 C18 -175.8(7) . . . . ?
C23 N6 C19 C20 3.1(11) . . . . ?
C31 C32 C34 N13 -149.6(8) . . . . ?
C31 C32 C34 C35 30.3(12) . . . . ?
C31 C33 C44 N15 -176.2(8) . . . . ?
C31 C33 C44 C45 3.2(14) . . . . ?
C32 N11 N12 Fe2 -170.0(5) . . . . ?
C32 N11 N12 C33 1.3(7) . . . . ?
C32 C31 C33 N12 0.8(8) . . . . ?
C32 C31 C33 C44 178.1(8) . . . . ?
C32 C34 C35 C36 178.3(7) . . . . ?
C33 C31 C32 N11 0.0(8) . . . . ?
C33 C31 C32 C34 -179.2(7) . . . . ?
C33 C44 C45 C46 -177.8(7) . . . . ?
C34 N13 C38 C37 -3.1(10) . . . . ?
C34 N13 C38 C39 177.0(6) . . . . ?
C34 C35 C36 C37 1.5(12) . . . . ?
C35 C36 C37 C38 -2.0(12) . . . . ?
C36 C37 C38 N13 2.8(11) . . . . ?
C36 C37 C38 C39 -177.2(8) . . . . ?
C37 C38 C39 N14 175.4(8) . . . . ?
C37 C38 C39 C40 0.1(12) . . . . ?
C38 N13 C34 C32 -177.5(6) . . . . ?
C38 N13 C34 C35 2.6(10) . . . . ?
C38 C39 C40 C41 177.6(7) . . . . ?
C39 N14 C43 C42 1.6(15) . . . . ?
C39 C40 C41 C42 -1.4(14) . . . . ?
C40 C41 C42 C43 0.4(15) . . . . ?
C41 C42 C43 N14 -0.5(16) . . . . ?
C43 N14 C39 C38 -177.8(8) . . . . ?
C43 N14 C39 C40 -2.6(13) . . . . ?
C44 N15 C48 C47 3.2(11) . . . . ?
C44 N15 C48 C49 -175.5(6) . . . . ?
C44 C45 C46 C47 -0.9(12) . . . . ?
C45 C46 C47 C48 1.3(12) . . . . ?
C46 C47 C48 N15 -2.6(12) . . . . ?
C46 C47 C48 C49 175.9(8) . . . . ?
C47 C48 C49 N16 -174.0(7) . . . . ?
C47 C48 C49 C50 4.0(13) . . . . ?
C48 N15 C44 C33 176.8(6) . . . . ?
C48 N15 C44 C45 -2.7(10) . . . . ?
C48 C49 C50 C51 -178.6(9) . . . . ?
C49 N16 C53 C52 0.2(12) . . . . ?
C49 C50 C51 C52 -0.1(15) . . . . ?
C50 C51 C52 C53 0.9(15) . . . . ?
C51 C52 C53 N16 -1.0(15) . . . . ?
C53 N16 C49 C48 178.8(7) . . . . ?
C53 N16 C49 C50 0.6(11) . . . . ?
C61 C62 C64 N23 -176.4(8) . . . . ?
C61 C62 C64 C65 3.1(14) . . . . ?
C61 C63 C74 N25 -142.6(9) . . . . ?
C61 C63 C74 C75 38.9(12) . . . . ?
C61 C63 C74 Fe3 -163.9(9) . . . . ?
C62 N21 N22 C63 3.0(7) . . . . ?
C62 N21 N22 Fe3 -148.2(11) . . . . ?
C62 C61 C63 N22 1.2(8) . . . . ?
C62 C61 C63 C74 175.7(8) . . . . ?
C62 C61 C63 Fe3 34.1(19) . . . . ?
C62 C64 C65 C66 -179.7(7) . . . . ?
C63 C61 C62 N21 0.7(8) . . . . ?
C63 C61 C62 C64 -179.4(8) . . . . ?
C63 C74 C75 C76 177.0(8) . . . . ?
C64 N23 C68 C67 3.3(10) . . . . ?
C64 N23 C68 C69 -177.6(6) . . . . ?
C64 C65 C66 C67 0.6(12) . . . . ?
C65 C66 C67 C68 0.8(11) . . . . ?
C66 C67 C68 N23 -2.8(10) . . . . ?
C66 C67 C68 C69 178.2(7) . . . . ?
C67 C68 C69 N24 -178.6(6) . . . . ?
C67 C68 C69 C70 0.9(12) . . . . ?
C68 N23 C64 C62 177.9(6) . . . . ?
C68 N23 C64 C65 -1.7(10) . . . . ?
C68 C69 C70 C71 179.2(7) . . . . ?
C69 N24 C73 C72 0.0(11) . . . . ?
C69 C70 C71 C72 1.0(12) . . . . ?
C70 C71 C72 C73 -0.3(12) . . . . ?
C71 C72 C73 N24 -0.2(12) . . . . ?
C73 N24 C69 C68 -179.7(6) . . . . ?
C73 N24 C69 C70 0.8(10) . . . . ?
C74 N25 C78 C77 -1.5(11) . . . . ?
C74 N25 C78 C79 -178.4(7) . . . . ?
C74 N25 Fe3 N22 18.3(7) . . . . ?
C74 N25 Fe3 N31 122.4(6) . . . . ?
C74 N25 Fe3 N33 -109.1(14) . . . . ?
C74 C75 C76 C77 1.3(14) . . . . ?
C75 C76 C77 C78 -1.5(15) . . . . ?
C76 C77 C78 N25 1.6(14) . . . . ?
C76 C77 C78 C79 178.3(9) . . . . ?
C77 C78 C79 N26 -177.8(8) . . . . ?
C77 C78 C79 C80 4.9(13) . . . . ?
C78 N25 C74 C63 -177.0(7) . . . . ?
C78 N25 C74 C75 1.4(11) . . . . ?
C78 N25 C74 Fe3 -148.0(9) . . . . ?
C78 N25 Fe3 N22 160.0(8) . . . . ?
C78 N25 Fe3 N31 -95.9(10) . . . . ?
C78 N25 Fe3 N33 33(2) . . . . ?
C78 C79 C80 C81 178.4(8) . . . . ?
C79 N26 C83 C82 -0.3(17) . . . . ?
C79 C80 C81 C82 0.8(15) . . . . ?
C80 C81 C82 C83 -2.4(15) . . . . ?
C81 C82 C83 N26 2.2(16) . . . . ?
C83 N26 C79 C78 -178.9(9) . . . . ?
C83 N26 C79 C80 -1.5(14) . . . . ?
C91 C92 C94 N33 -151.8(8) . . . . ?
C91 C92 C94 C95 32.8(12) . . . . ?
C91 C92 C94 Fe3 -174.8(8) . . . . ?
C91 C93 C104 N35 -174.7(8) . . . . ?
C91 C93 C104 C105 3.3(13) . . . . ?
C92 N31 N32 Fe1 -168.7(5) . . . . ?
C92 N31 N32 C93 0.9(7) . . . . ?
C92 C91 C93 N32 2.5(8) . . . . ?
C92 C91 C93 C104 -179.0(8) . . . . ?
C92 C94 C95 C96 177.9(8) . . . . ?
C93 C91 C92 N31 -1.9(8) . . . . ?
C93 C91 C92 C94 -176.8(7) . . . . ?
C93 C91 C92 Fe3 20(2) . . . . ?
C93 C104 C105 C106 -177.7(7) . . . . ?
C94 N33 C98 C97 0.6(11) . . . . ?
C94 N33 C98 C99A 177.5(7) . . . . ?
C94 N33 Fe3 N22 126.5(6) . . . . ?
C94 N33 Fe3 N25 -107.5(15) . . . . ?
C94 N33 Fe3 N31 21.4(7) . . . . ?
C94 C95 C96 C97 -2.2(14) . . . . ?
C95 C96 C97 C98 0.8(15) . . . . ?
C96 C97 C98 N33 0.0(14) . . . . ?
C96 C97 C98 C99A -176.7(9) . . . . ?
C97 C98 C99A N34A 160.5(9) . . . . ?
C97 C98 C99A C10B -18.6(13) . . . . ?
C98 N33 C94 C92 -177.4(6) . . . . ?
C98 N33 C94 C95 -2.3(12) . . . . ?
C98 N33 C94 Fe3 -146.6(9) . . . . ?
C98 N33 Fe3 N22 -94.1(10) . . . . ?
C98 N33 Fe3 N25 31.9(19) . . . . ?
C98 N33 Fe3 N31 160.8(7) . . . . ?
C98 C99A N34A C0AA 179.9(10) . . . . ?
C98 C99A C10B C11A 178.6(10) . . . . ?
C99A N34A C0AA C12A 1(2) . . . . ?
C11A C12A C0AA N34A 1(2) . . . . ?
C12A C11A C10B C99A 2(2) . . . . ?
N34A C99A C10B C11A -0.4(17) . . . . ?
C10B C99A N34A C0AA -1.1(16) . . . . ?
C10B C11A C12A C0AA -3(2) . . . . ?
C104 N35 C108 C107 1.9(10) . . . . ?
C104 N35 C108 C109 -177.8(6) . . . . ?
C104 C105 C106 C107 0.0(11) . . . . ?
C105 C106 C107 C108 1.0(12) . . . . ?
C106 C107 C108 N35 -2.0(11) . . . . ?
C106 C107 C108 C109 177.7(7) . . . . ?
C107 C108 C109 N36 -174.3(7) . . . . ?
C107 C108 C109 C110 4.3(13) . . . . ?
C108 N35 C104 C93 177.2(5) . . . . ?
C108 N35 C104 C105 -0.9(10) . . . . ?
C108 C109 C110 C111 -179.3(8) . . . . ?
C109 N36 C113 C112 -2.3(12) . . . . ?
C109 C110 C111 C112 1.3(14) . . . . ?
C110 C111 C112 C113 -2.2(15) . . . . ?
C111 C112 C113 N36 2.7(14) . . . . ?
C113 N36 C109 C108 180.0(6) . . . . ?
C113 N36 C109 C110 1.3(11) . . . . ?
Fe3 N22 C63 C61 163.1(7) . . . . ?
Fe3 N22 C63 C74 -12.1(8) . . . . ?
Fe3 N25 C74 C63 -29.0(9) . . . . ?
Fe3 N25 C74 C75 149.3(8) . . . . ?
Fe3 N25 C78 C77 -138.0(10) . . . . ?
Fe3 N25 C78 C79 45.1(12) . . . . ?
Fe3 N31 N32 Fe1 32.9(17) . . . . ?
Fe3 N31 N32 C93 -157.5(13) . . . . ?
Fe3 N31 C92 C91 172.1(6) . . . . ?
Fe3 N31 C92 C94 -12.7(8) . . . . ?
Fe3 N33 C94 C92 -30.8(8) . . . . ?
Fe3 N33 C94 C95 144.3(9) . . . . ?
Fe3 N33 C98 C97 -133.3(10) . . . . ?
Fe3 N33 C98 C99A 43.5(12) . . . . ?
Fe3 C63 C74 N25 21.2(7) . . . . ?
Fe3 C63 C74 C75 -157.2(8) . . . . ?
Fe3 C74 C75 C76 57(2) . . . . ?
Fe3 C92 C94 N33 23.0(6) . . . . ?
Fe3 C92 C94 C95 -152.4(9) . . . . ?
Fe3 C94 C95 C96 66.3(18) . . . . ?

_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 
# 
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# Please retain this information to preserve the provenance of 
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data_tr_2013_fe3_200k_0
_database_code_depnum_ccdc_archive 'CCDC 1942231'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_200k_0  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_200k_0  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_200k_0  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.324 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_200k_0  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        276 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_200k_0  
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.81 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_200k_0  
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.66 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_200k_0  
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_200k_0  
;
PROBLEM: Hirshfeld Test Diff for    N1       --C2       .        5.6 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_200k_0  
;
PROBLEM: Large Hirshfeld Difference Fe3      --N31      .       0.23 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_200k_0  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_200k_0  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C99A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_200k_0  
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.163 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_200k_0  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01336 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_200k_0  
;
PROBLEM: Large K Value in the Analysis of Variance ......    317.750 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 06:07 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1967.76
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4002
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3238
_diffrn_reflns_av_unetI/netI     0.3861
_diffrn_reflns_Laue_measured_fraction_full 0.683
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            122039
_diffrn_reflns_point_group_measured_fraction_full 0.683
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        22.910
_diffrn_reflns_theta_max         22.910
_diffrn_reflns_theta_min         1.781
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.683
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5003
_reflns_number_total             8347
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2334
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.003
_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)+(0.1353P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.2006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
 C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82),
  C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A),
 C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110), C111(H111),
 C112(H112), C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50272(5) 0.17491(6) 0.26767(4) 0.0678(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48459(4) 0.59038(6) 0.23145(4) 0.0642(4) Uani 1 1 d . . . . .
N1 N 0.4953(3) 0.2473(4) 0.2054(2) 0.0682(16) Uani 1 1 d . . . . .
N2 N 0.4512(3) 0.2877(4) 0.1663(2) 0.0640(15) Uani 1 1 d . . . . .
H2 H 0.413842 0.293282 0.165887 0.077 Uiso 1 1 calc R . . . .
N3 N 0.5822(3) 0.1737(4) 0.2698(3) 0.0695(16) Uani 1 1 d . . . . .
N4 N 0.5384(3) 0.1013(4) 0.3305(2) 0.0750(17) Uani 1 1 d . . . . .
N5 N 0.3880(3) 0.4155(4) 0.0885(2) 0.0627(15) Uani 1 1 d . . . . .
N6 N 0.2937(3) 0.4951(4) 0.1037(2) 0.0814(18) Uani 1 1 d . . . . .
N11 N 0.3921(3) 0.4412(4) 0.1984(2) 0.0648(15) Uani 1 1 d . . . . .
H11 H 0.395600 0.425864 0.167373 0.078 Uiso 1 1 calc R . . . .
N12 N 0.4258(2) 0.5018(3) 0.2316(2) 0.0569(14) Uani 1 1 d . . . . .
N13 N 0.3256(3) 0.2872(4) 0.1577(2) 0.0708(16) Uani 1 1 d . . . . .
N14 N 0.3574(4) 0.1900(4) 0.0878(3) 0.097(2) Uani 1 1 d . . . . .
N15 N 0.4794(3) 0.6099(4) 0.3005(2) 0.0661(16) Uani 1 1 d . . . . .
N16 N 0.5399(3) 0.6879(3) 0.2550(3) 0.0687(16) Uani 1 1 d . . . . .
N21 N 0.5531(3) 0.5118(3) 0.2481(3) 0.0639(15) Uani 1 1 d . . . . .
N22 N 0.5916(3) 0.4717(4) 0.2913(2) 0.0672(15) Uani 1 1 d . . . . .
N23 N 0.4885(3) 0.5774(4) 0.1619(2) 0.0611(15) Uani 1 1 d . . . . .
N24 N 0.4177(3) 0.6642(4) 0.1906(2) 0.0655(15) Uani 1 1 d . . . . .
N25 N 0.6672(3) 0.3414(4) 0.3559(3) 0.0819(18) Uani 1 1 d . . . . .
N26 N 0.6323(4) 0.2572(6) 0.4295(4) 0.122(3) Uani 1 1 d . . . . .
N31 N 0.5413(3) 0.3307(4) 0.3440(3) 0.0674(15) Uani 1 1 d . . . . .
N32 N 0.5015(3) 0.2715(4) 0.3149(2) 0.0644(15) Uani 1 1 d . . . . .
N33 N 0.5907(3) 0.4864(4) 0.4013(2) 0.0771(17) Uani 1 1 d . . . . .
N35 N 0.4236(3) 0.1673(4) 0.2674(3) 0.0655(15) Uani 1 1 d . . . . .
N36 N 0.4744(4) 0.0774(4) 0.2188(2) 0.0712(16) Uani 1 1 d . . . . .
C1 C 0.5308(4) 0.3012(5) 0.1433(3) 0.075(2) Uani 1 1 d . . . . .
H1 H 0.557262 0.316439 0.124501 0.090 Uiso 1 1 calc R . . . .
C2 C 0.5457(4) 0.2565(5) 0.1919(3) 0.070(2) Uani 1 1 d . . . . .
C3 C 0.4705(4) 0.3187(4) 0.1277(3) 0.068(2) Uani 1 1 d . . . . .
C4 C 0.5972(4) 0.2151(5) 0.2309(4) 0.074(2) Uani 1 1 d . . . . .
C5 C 0.6556(5) 0.2133(5) 0.2300(3) 0.088(2) Uani 1 1 d . . . . .
H5 H 0.665832 0.244486 0.203281 0.106 Uiso 1 1 calc R . . . .
C6 C 0.6981(4) 0.1649(6) 0.2690(4) 0.103(3) Uani 1 1 d . . . . .
H6 H 0.738418 0.161729 0.269209 0.124 Uiso 1 1 calc R . . . .
C7 C 0.6826(4) 0.1207(5) 0.3080(3) 0.086(2) Uani 1 1 d . . . . .
H7 H 0.712030 0.086786 0.334857 0.104 Uiso 1 1 calc R . . . .
C8 C 0.6251(4) 0.1264(5) 0.3075(4) 0.079(2) Uani 1 1 d . . . . .
C9 C 0.5983(5) 0.0841(5) 0.3437(3) 0.085(2) Uani 1 1 d . . . . .
C10 C 0.6303(4) 0.0314(6) 0.3861(4) 0.092(2) Uani 1 1 d . . . . .
H10 H 0.672043 0.019104 0.393624 0.111 Uiso 1 1 calc R . . . .
C11 C 0.6001(5) -0.0027(6) 0.4171(4) 0.107(3) Uani 1 1 d . . . . .
H11A H 0.621243 -0.038984 0.447134 0.129 Uiso 1 1 calc R . . . .
C12 C 0.5401(6) 0.0142(6) 0.4056(4) 0.108(3) Uani 1 1 d . . . . .
H12 H 0.519111 -0.010007 0.427208 0.130 Uiso 1 1 calc R . . . .
C13 C 0.5106(4) 0.0675(5) 0.3617(3) 0.090(2) Uani 1 1 d . . . . .
H13 H 0.468887 0.080383 0.353759 0.107 Uiso 1 1 calc R . . . .
C14 C 0.4300(4) 0.3644(5) 0.0805(3) 0.0675(19) Uani 1 1 d . . . . .
C15 C 0.4315(4) 0.3491(5) 0.0286(3) 0.074(2) Uani 1 1 d . . . . .
H15 H 0.461234 0.311956 0.023442 0.089 Uiso 1 1 calc R . . . .
C16 C 0.3889(4) 0.3892(5) -0.0144(3) 0.078(2) Uani 1 1 d . . . . .
H16 H 0.388388 0.379379 -0.050297 0.093 Uiso 1 1 calc R . . . .
C17 C 0.3481(4) 0.4419(5) -0.0065(3) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.319284 0.471227 -0.036423 0.088 Uiso 1 1 calc R . . . .
C18 C 0.3476(4) 0.4539(5) 0.0458(3) 0.0665(19) Uani 1 1 d . . . . .
C19 C 0.3010(3) 0.5078(5) 0.0568(3) 0.069(2) Uani 1 1 d . . . . .
C20 C 0.2669(4) 0.5654(5) 0.0192(3) 0.081(2) Uani 1 1 d . . . . .
H20 H 0.274617 0.575120 -0.013516 0.097 Uiso 1 1 calc R . . . .
C21 C 0.2213(4) 0.6093(5) 0.0290(4) 0.086(2) Uani 1 1 d . . . . .
H21 H 0.196266 0.648558 0.002605 0.104 Uiso 1 1 calc R . . . .
C22 C 0.2119(4) 0.5963(5) 0.0771(4) 0.093(2) Uani 1 1 d . . . . .
H22 H 0.180521 0.626076 0.084826 0.112 Uiso 1 1 calc R . . . .
C23 C 0.2493(4) 0.5390(6) 0.1134(4) 0.096(3) Uani 1 1 d . . . . .
H23 H 0.243585 0.529750 0.147046 0.115 Uiso 1 1 calc R . . . .
C31 C 0.3610(3) 0.4436(5) 0.2673(3) 0.0671(19) Uani 1 1 d . . . . .
H31 H 0.339953 0.432093 0.291479 0.080 Uiso 1 1 calc R . . . .
C32 C 0.3519(3) 0.4065(5) 0.2184(3) 0.0653(19) Uani 1 1 d . . . . .
C33 C 0.4066(3) 0.5009(5) 0.2740(3) 0.0643(19) Uani 1 1 d . . . . .
C34 C 0.3080(4) 0.3402(5) 0.1894(3) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.2519(4) 0.3353(6) 0.1949(3) 0.081(2) Uani 1 1 d . . . . .
H35 H 0.241466 0.373706 0.218592 0.097 Uiso 1 1 calc R . . . .
C36 C 0.2121(4) 0.2743(6) 0.1658(4) 0.087(2) Uani 1 1 d . . . . .
H36 H 0.172986 0.269538 0.168393 0.104 Uiso 1 1 calc R . . . .
C37 C 0.2289(4) 0.2197(5) 0.1327(3) 0.085(2) Uani 1 1 d . . . . .
H37 H 0.201359 0.176237 0.112559 0.102 Uiso 1 1 calc R . . . .
C38 C 0.2852(4) 0.2262(5) 0.1277(3) 0.070(2) Uani 1 1 d . . . . .
C39 C 0.3040(5) 0.1716(5) 0.0912(3) 0.078(2) Uani 1 1 d . . . . .
C40 C 0.2676(5) 0.1101(6) 0.0604(4) 0.094(3) Uani 1 1 d . . . . .
H40 H 0.229151 0.098282 0.063071 0.113 Uiso 1 1 calc R . . . .
C41 C 0.2873(5) 0.0647(6) 0.0252(4) 0.102(3) Uani 1 1 d . . . . .
H41 H 0.261694 0.021502 0.002573 0.122 Uiso 1 1 calc R . . . .
C42 C 0.3417(6) 0.0794(6) 0.0215(4) 0.105(3) Uani 1 1 d . . . . .
H42 H 0.356109 0.046933 -0.002232 0.126 Uiso 1 1 calc R . . . .
C43 C 0.3750(5) 0.1442(7) 0.0541(5) 0.111(3) Uani 1 1 d . . . . .
H43 H 0.413677 0.156976 0.052122 0.133 Uiso 1 1 calc R . . . .
C44 C 0.4388(3) 0.5645(5) 0.3160(3) 0.0651(19) Uani 1 1 d . . . . .
C45 C 0.4307(4) 0.5819(5) 0.3630(3) 0.076(2) Uani 1 1 d . . . . .
H45 H 0.402169 0.549741 0.373512 0.091 Uiso 1 1 calc R . . . .
C46 C 0.4648(4) 0.6478(5) 0.3959(3) 0.083(2) Uani 1 1 d . . . . .
H46 H 0.460059 0.660946 0.429566 0.100 Uiso 1 1 calc R . . . .
C47 C 0.5047(4) 0.6934(5) 0.3800(3) 0.083(2) Uani 1 1 d . . . . .
H47 H 0.528407 0.738198 0.402559 0.099 Uiso 1 1 calc R . . . .
C48 C 0.5109(3) 0.6749(5) 0.3312(3) 0.073(2) Uani 1 1 d . . . . .
C49 C 0.5489(4) 0.7176(5) 0.3059(3) 0.075(2) Uani 1 1 d . . . . .
C50 C 0.5883(4) 0.7849(6) 0.3279(4) 0.096(3) Uani 1 1 d . . . . .
H50 H 0.593551 0.805720 0.363360 0.116 Uiso 1 1 calc R . . . .
C51 C 0.6197(5) 0.8218(6) 0.2988(4) 0.114(3) Uani 1 1 d . . . . .
H51 H 0.647326 0.868009 0.313953 0.137 Uiso 1 1 calc R . . . .
C52 C 0.6111(4) 0.7916(6) 0.2477(4) 0.103(3) Uani 1 1 d . . . . .
H52 H 0.632456 0.817235 0.226891 0.124 Uiso 1 1 calc R . . . .
C53 C 0.5719(4) 0.7249(5) 0.2268(3) 0.087(2) Uani 1 1 d . . . . .
H53 H 0.566783 0.703676 0.191497 0.104 Uiso 1 1 calc R . . . .
C61 C 0.6247(4) 0.4461(5) 0.2248(3) 0.073(2) Uani 1 1 d . . . . .
H61 H 0.648329 0.425934 0.204488 0.088 Uiso 1 1 calc R . . . .
C62 C 0.5727(4) 0.4939(5) 0.2064(3) 0.070(2) Uani 1 1 d . . . . .
C63 C 0.6355(4) 0.4336(5) 0.2789(3) 0.073(2) Uani 1 1 d . . . . .
C64 C 0.5339(3) 0.5306(5) 0.1555(3) 0.0636(19) Uani 1 1 d . . . . .
C65 C 0.5382(4) 0.5220(5) 0.1047(3) 0.073(2) Uani 1 1 d . . . . .
H65 H 0.569924 0.488730 0.099863 0.088 Uiso 1 1 calc R . . . .
C66 C 0.4960(4) 0.5624(5) 0.0617(3) 0.078(2) Uani 1 1 d . . . . .
H66 H 0.498251 0.556468 0.026437 0.094 Uiso 1 1 calc R . . . .
C67 C 0.4510(4) 0.6108(5) 0.0680(3) 0.074(2) Uani 1 1 d . . . . .
H67 H 0.421677 0.639065 0.037944 0.089 Uiso 1 1 calc R . . . .
C68 C 0.4492(4) 0.6178(5) 0.1202(3) 0.0652(19) Uani 1 1 d . . . . .
C69 C 0.4059(4) 0.6681(5) 0.1370(3) 0.070(2) Uani 1 1 d . . . . .
C70 C 0.3605(4) 0.7150(5) 0.1030(3) 0.084(2) Uani 1 1 d . . . . .
H70 H 0.354910 0.717521 0.065416 0.100 Uiso 1 1 calc R . . . .
C71 C 0.3219(4) 0.7595(5) 0.1224(4) 0.094(2) Uani 1 1 d . . . . .
H71 H 0.288906 0.792230 0.098561 0.113 Uiso 1 1 calc R . . . .
C72 C 0.3322(4) 0.7555(5) 0.1777(4) 0.090(2) Uani 1 1 d . . . . .
H72 H 0.306627 0.785613 0.192704 0.108 Uiso 1 1 calc R . . . .
C73 C 0.3796(4) 0.7077(5) 0.2098(3) 0.078(2) Uani 1 1 d . . . . .
H73 H 0.386441 0.704585 0.247629 0.093 Uiso 1 1 calc R . . . .
C74 C 0.6834(4) 0.3846(5) 0.3187(4) 0.079(2) Uani 1 1 d . . . . .
C75 C 0.7416(5) 0.3823(6) 0.3180(4) 0.102(3) Uani 1 1 d . . . . .
H75 H 0.750830 0.410002 0.289552 0.122 Uiso 1 1 calc R . . . .
C76 C 0.7866(5) 0.3390(7) 0.3593(5) 0.110(3) Uani 1 1 d . . . . .
H76 H 0.827501 0.339140 0.360863 0.132 Uiso 1 1 calc R . . . .
C77 C 0.7704(5) 0.2964(6) 0.3976(4) 0.102(3) Uani 1 1 d . . . . .
H77 H 0.799974 0.264605 0.425645 0.123 Uiso 1 1 calc R . . . .
C78 C 0.7110(4) 0.2994(5) 0.3956(4) 0.082(2) Uani 1 1 d . . . . .
C79 C 0.6908(5) 0.2540(5) 0.4347(3) 0.090(3) Uani 1 1 d . . . . .
C80 C 0.7306(5) 0.2083(6) 0.4783(4) 0.104(3) Uani 1 1 d . . . . .
H80 H 0.772401 0.204813 0.482953 0.125 Uiso 1 1 calc R . . . .
C81 C 0.7099(6) 0.1690(7) 0.5140(4) 0.111(3) Uani 1 1 d . . . . .
H81 H 0.737555 0.138993 0.544256 0.133 Uiso 1 1 calc R . . . .
C82 C 0.6496(6) 0.1715(6) 0.5075(3) 0.110(3) Uani 1 1 d . . . . .
H82 H 0.634395 0.143382 0.532341 0.132 Uiso 1 1 calc R . . . .
C83 C 0.6128(5) 0.2161(7) 0.4640(4) 0.126(3) Uani 1 1 d . . . . .
H83 H 0.570648 0.217790 0.457936 0.151 Uiso 1 1 calc R . . . .
C91 C 0.4610(4) 0.3395(5) 0.3690(3) 0.070(2) Uani 1 1 d . . . . .
H91 H 0.434468 0.355762 0.387423 0.084 Uiso 1 1 calc R . . . .
C92 C 0.5176(4) 0.3715(5) 0.3760(3) 0.071(2) Uani 1 1 d . . . . .
C93 C 0.4521(4) 0.2783(5) 0.3289(3) 0.0655(19) Uani 1 1 d . . . . .
C94 C 0.5530(4) 0.4379(5) 0.4167(3) 0.071(2) Uani 1 1 d . . . . .
C95 C 0.5463(4) 0.4402(6) 0.4650(4) 0.101(3) Uani 1 1 d . . . . .
H95 H 0.519858 0.401293 0.473893 0.122 Uiso 1 1 calc R . . . .
C96 C 0.5799(5) 0.5025(7) 0.5016(3) 0.110(3) Uani 1 1 d . . . . .
H96 H 0.575210 0.509790 0.535814 0.132 Uiso 1 1 calc R . . . .
C97 C 0.6199(4) 0.5534(5) 0.4877(3) 0.093(2) Uani 1 1 d . . . . .
H97 H 0.644592 0.594326 0.513053 0.112 Uiso 1 1 calc R . . . .
C98 C 0.6244(4) 0.5454(5) 0.4373(3) 0.082(2) Uani 1 1 d . . . . .
C99A C 0.6689(4) 0.5954(6) 0.4210(4) 0.088(2) Uani 1 1 d . . . . .
C11A C 0.7352(6) 0.7111(8) 0.4317(5) 0.140(4) Uani 1 1 d . . . . .
H11B H 0.754765 0.761551 0.450878 0.169 Uiso 1 1 calc R . . . .
C12A C 0.7486(5) 0.6846(8) 0.3894(5) 0.132(4) Uani 1 1 d . . . . .
H12A H 0.776581 0.715093 0.377330 0.159 Uiso 1 1 calc R . . . .
N34A N 0.6821(4) 0.5660(5) 0.3798(3) 0.129(3) Uani 1 1 d . . . . .
C10B C 0.6960(6) 0.6705(7) 0.4481(4) 0.123(4) Uani 1 1 d . . . . .
H10B H 0.686223 0.692027 0.477940 0.148 Uiso 1 1 calc R . . . .
C104 C 0.4053(4) 0.2180(5) 0.3000(3) 0.0641(19) Uani 1 1 d . . . . .
C105 C 0.3488(4) 0.2078(5) 0.3043(3) 0.078(2) Uani 1 1 d . . . . .
H105 H 0.336632 0.243942 0.327996 0.094 Uiso 1 1 calc R . . . .
C106 C 0.3114(4) 0.1456(6) 0.2743(3) 0.086(2) Uani 1 1 d . . . . .
H106 H 0.272136 0.138724 0.276301 0.103 Uiso 1 1 calc R . . . .
C107 C 0.3293(4) 0.0919(5) 0.2407(3) 0.082(2) Uani 1 1 d . . . . .
H107 H 0.302788 0.048385 0.219369 0.099 Uiso 1 1 calc R . . . .
C108 C 0.3855(4) 0.1024(5) 0.2386(3) 0.071(2) Uani 1 1 d . . . . .
C109 C 0.4164(5) 0.0537(5) 0.2083(3) 0.080(2) Uani 1 1 d . . . . .
C110 C 0.3895(4) -0.0117(6) 0.1727(4) 0.095(3) Uani 1 1 d . . . . .
H110 H 0.348584 -0.028179 0.165644 0.114 Uiso 1 1 calc R . . . .
C111 C 0.4240(6) -0.0525(6) 0.1476(4) 0.111(3) Uani 1 1 d . . . . .
H111 H 0.406371 -0.097689 0.122260 0.134 Uiso 1 1 calc R . . . .
C112 C 0.4831(5) -0.0301(7) 0.1580(4) 0.109(3) Uani 1 1 d . . . . .
H112 H 0.507084 -0.059383 0.140892 0.131 Uiso 1 1 calc R . . . .
C113 C 0.5062(4) 0.0358(5) 0.1939(3) 0.088(2) Uani 1 1 d . . . . .
H113 H 0.547200 0.052697 0.201527 0.105 Uiso 1 1 calc R . . . .
B1 B 0.5412(6) 0.8012(7) 0.0824(5) 0.098(3) Uani 1 1 d . . . . .
F11 F 0.4911(3) 0.7988(3) 0.0952(3) 0.140(2) Uani 1 1 d . . . . .
F12 F 0.5269(5) 0.7990(5) 0.0294(3) 0.260(6) Uani 1 1 d . . . . .
F13 F 0.5793(2) 0.7326(3) 0.1063(2) 0.1151(16) Uani 1 1 d . . . . .
F14 F 0.5706(3) 0.8759(4) 0.1043(3) 0.163(3) Uani 1 1 d . . . . .
B2 B 0.7902(6) 0.9125(8) 0.3679(5) 0.098(3) Uani 1 1 d . . . . .
F21 F 0.7482(2) 0.9123(3) 0.39174(19) 0.1118(16) Uani 1 1 d . . . . .
F22 F 0.8405(4) 0.8736(5) 0.3968(4) 0.214(4) Uani 1 1 d . . . . .
F23 F 0.7680(4) 0.8768(5) 0.3194(3) 0.211(4) Uani 1 1 d . . . . .
F24 F 0.8070(2) 0.9967(4) 0.3641(2) 0.1175(16) Uani 1 1 d . . . . .
B3 B 0.2143(5) 0.9285(7) 0.1316(4) 0.077(3) Uani 1 1 d . . . . .
F31 F 0.1672(3) 0.8770(4) 0.11732(19) 0.144(2) Uani 1 1 d . . . . .
F32 F 0.2512(2) 0.9132(3) 0.18410(18) 0.0964(13) Uani 1 1 d . . . . .
F33 F 0.2457(2) 0.9243(3) 0.09771(18) 0.0949(13) Uani 1 1 d . . . . .
F34 F 0.1939(2) 1.0133(4) 0.1314(2) 0.1208(17) Uani 1 1 d . . . . .
B0AA B 0.5539(6) 0.8033(9) 0.5152(5) 0.105(4) Uani 1 1 d . . . . .
F5 F 0.4982(5) 0.8477(7) 0.4797(4) 0.239(4) Uani 1 1 d . . . . .
F6 F 0.5278(4) 0.7292(4) 0.5112(2) 0.162(3) Uani 1 1 d . . . . .
F1 F 0.5708(3) 0.8403(4) 0.5615(2) 0.158(3) Uani 1 1 d . . . . .
F2 F 0.5866(3) 0.8144(4) 0.4832(2) 0.153(2) Uani 1 1 d . . . . .
C0AA C 0.7205(6) 0.6123(9) 0.3646(5) 0.151(5) Uani 1 1 d . . . . .
H0AA H 0.728906 0.592880 0.333616 0.182 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6093(6) 0.4097(9) 0.3609(5) 0.088(7) Uani 0.091(4) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.933(6) . ?
Fe1 N3 1.854(6) . ?
Fe1 N4 1.929(6) . ?
Fe1 N32 1.939(6) . ?
Fe1 N35 1.864(6) . ?
Fe1 N36 1.931(6) . ?
Fe2 N12 1.942(5) . ?
Fe2 N15 1.884(5) . ?
Fe2 N16 1.936(6) . ?
Fe2 N21 1.936(6) . ?
Fe2 N23 1.871(5) . ?
Fe2 N24 1.929(6) . ?
N1 N2 1.327(7) . ?
N1 C2 1.361(8) . ?
N2 H2 0.8800 . ?
N2 C3 1.337(8) . ?
N3 C4 1.350(9) . ?
N3 C8 1.349(9) . ?
N4 C9 1.353(10) . ?
N4 C13 1.324(9) . ?
N5 C14 1.339(8) . ?
N5 C18 1.324(8) . ?
N6 C19 1.317(8) . ?
N6 C23 1.342(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.327(7) . ?
N11 C32 1.345(8) . ?
N12 C33 1.343(7) . ?
N13 C34 1.330(8) . ?
N13 C38 1.369(9) . ?
N14 C39 1.322(10) . ?
N14 C43 1.308(10) . ?
N15 C44 1.356(8) . ?
N15 C48 1.331(8) . ?
N16 C49 1.357(9) . ?
N16 C53 1.354(9) . ?
N21 N22 1.327(7) . ?
N21 C62 1.358(8) . ?
N22 C63 1.326(9) . ?
N22 Fe3 1.969(12) . ?
N23 C64 1.348(8) . ?
N23 C68 1.312(8) . ?
N24 C69 1.336(9) . ?
N24 C73 1.350(9) . ?
N25 C74 1.342(9) . ?
N25 C78 1.344(10) . ?
N25 Fe3 1.761(14) . ?
N26 C79 1.338(11) . ?
N26 C83 1.310(11) . ?
N31 N32 1.336(8) . ?
N31 C92 1.320(9) . ?
N31 Fe3 1.931(15) . ?
N32 C93 1.343(8) . ?
N33 C94 1.326(9) . ?
N33 C98 1.348(9) . ?
N33 Fe3 1.741(14) . ?
N35 C104 1.338(8) . ?
N35 C108 1.376(9) . ?
N36 C109 1.344(9) . ?
N36 C113 1.320(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(10) . ?
C1 C3 1.359(10) . ?
C2 C4 1.430(11) . ?
C3 C14 1.449(10) . ?
C4 C5 1.383(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(10) . ?
C8 C9 1.467(11) . ?
C9 C10 1.367(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(11) . ?
C11 H11A 0.9500 . ?
C11 C12 1.362(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.328(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(9) . ?
C18 C19 1.483(10) . ?
C19 C20 1.357(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.350(9) . ?
C31 C33 1.351(9) . ?
C32 C34 1.459(10) . ?
C33 C44 1.467(10) . ?
C34 C35 1.383(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.353(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.365(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(10) . ?
C38 C39 1.455(11) . ?
C39 C40 1.339(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.365(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.336(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.365(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.342(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.352(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(10) . ?
C48 C49 1.446(10) . ?
C49 C50 1.371(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.361(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.365(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.358(10) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.362(10) . ?
C61 C63 1.364(10) . ?
C62 C64 1.440(10) . ?
C63 C74 1.449(11) . ?
C63 Fe3 2.468(14) . ?
C64 C65 1.380(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.361(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.353(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(9) . ?
C68 C69 1.467(10) . ?
C69 C70 1.335(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.371(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.352(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.378(11) . ?
C74 Fe3 2.406(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.388(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.361(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.384(12) . ?
C78 C79 1.452(12) . ?
C79 C80 1.387(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.343(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.371(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.351(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.370(10) . ?
C91 C93 1.371(9) . ?
C92 C94 1.499(10) . ?
C92 Fe3 2.404(16) . ?
C93 C104 1.433(10) . ?
C94 C95 1.333(10) . ?
C94 Fe3 2.339(14) . ?
C95 H95 0.9500 . ?
C95 C96 1.388(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.369(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.369(10) . ?
C98 C99A 1.479(11) . ?
C99A N34A 1.308(10) . ?
C99A C10B 1.386(11) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.322(12) . ?
C11A C10B 1.307(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.336(12) . ?
N34A C0AA 1.319(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.383(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.349(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.380(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.353(10) . ?
C108 C109 1.460(11) . ?
C109 C110 1.365(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.364(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.365(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.358(11) . ?
C113 H113 0.9500 . ?
B1 F11 1.336(12) . ?
B1 F12 1.313(12) . ?
B1 F13 1.382(12) . ?
B1 F14 1.358(12) . ?
B2 F21 1.345(11) . ?
B2 F22 1.303(14) . ?
B2 F23 1.313(12) . ?
B2 F24 1.364(11) . ?
B3 F31 1.305(10) . ?
B3 F32 1.365(10) . ?
B3 F33 1.345(9) . ?
B3 F34 1.386(10) . ?
B0AA F5 1.478(14) . ?
B0AA F6 1.280(12) . ?
B0AA F1 1.271(12) . ?
B0AA F2 1.337(11) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N32 94.8(2) . . ?
N3 Fe1 N1 79.5(3) . . ?
N3 Fe1 N4 80.7(3) . . ?
N3 Fe1 N32 103.4(3) . . ?
N3 Fe1 N35 175.6(3) . . ?
N3 Fe1 N36 96.9(3) . . ?
N4 Fe1 N1 160.3(3) . . ?
N4 Fe1 N32 90.1(2) . . ?
N4 Fe1 N36 93.3(2) . . ?
N35 Fe1 N1 104.0(3) . . ?
N35 Fe1 N4 95.7(3) . . ?
N35 Fe1 N32 79.0(3) . . ?
N35 Fe1 N36 80.8(3) . . ?
N36 Fe1 N1 88.7(2) . . ?
N36 Fe1 N32 159.7(3) . . ?
N15 Fe2 N12 79.7(3) . . ?
N15 Fe2 N16 80.5(3) . . ?
N15 Fe2 N21 102.4(2) . . ?
N15 Fe2 N24 97.0(2) . . ?
N16 Fe2 N12 160.1(3) . . ?
N16 Fe2 N21 89.8(2) . . ?
N21 Fe2 N12 95.8(2) . . ?
N23 Fe2 N12 102.0(2) . . ?
N23 Fe2 N15 176.8(3) . . ?
N23 Fe2 N16 97.7(2) . . ?
N23 Fe2 N21 80.2(3) . . ?
N23 Fe2 N24 80.4(3) . . ?
N24 Fe2 N12 88.3(2) . . ?
N24 Fe2 N16 92.8(2) . . ?
N24 Fe2 N21 160.5(3) . . ?
N2 N1 Fe1 137.2(5) . . ?
N2 N1 C2 105.5(6) . . ?
C2 N1 Fe1 117.0(6) . . ?
N1 N2 H2 124.2 . . ?
N1 N2 C3 111.6(6) . . ?
C3 N2 H2 124.2 . . ?
C4 N3 Fe1 120.3(6) . . ?
C8 N3 Fe1 120.9(6) . . ?
C8 N3 C4 118.6(7) . . ?
C9 N4 Fe1 115.6(6) . . ?
C13 N4 Fe1 126.7(6) . . ?
C13 N4 C9 117.6(7) . . ?
C18 N5 C14 118.5(6) . . ?
C19 N6 C23 118.2(7) . . ?
N12 N11 H11 124.4 . . ?
N12 N11 C32 111.2(5) . . ?
C32 N11 H11 124.4 . . ?
N11 N12 Fe2 138.6(5) . . ?
N11 N12 C33 103.8(5) . . ?
C33 N12 Fe2 117.3(5) . . ?
C34 N13 C38 118.1(7) . . ?
C43 N14 C39 118.0(8) . . ?
C44 N15 Fe2 119.9(5) . . ?
C48 N15 Fe2 119.3(5) . . ?
C48 N15 C44 120.3(6) . . ?
C49 N16 Fe2 115.3(5) . . ?
C53 N16 Fe2 126.3(5) . . ?
C53 N16 C49 118.2(6) . . ?
N22 N21 Fe2 138.1(5) . . ?
N22 N21 C62 105.7(5) . . ?
C62 N21 Fe2 116.0(5) . . ?
N21 N22 Fe3 150.9(6) . . ?
C63 N22 N21 110.5(6) . . ?
C63 N22 Fe3 95.0(6) . . ?
C64 N23 Fe2 119.6(5) . . ?
C68 N23 Fe2 120.1(5) . . ?
C68 N23 C64 120.3(6) . . ?
C69 N24 Fe2 115.8(5) . . ?
C69 N24 C73 116.9(6) . . ?
C73 N24 Fe2 127.1(5) . . ?
C74 N25 C78 117.6(7) . . ?
C74 N25 Fe3 100.8(7) . . ?
C78 N25 Fe3 128.9(7) . . ?
C83 N26 C79 120.8(8) . . ?
N32 N31 Fe3 156.4(6) . . ?
C92 N31 N32 108.5(6) . . ?
C92 N31 Fe3 93.5(6) . . ?
N31 N32 Fe1 136.1(6) . . ?
N31 N32 C93 107.0(5) . . ?
C93 N32 Fe1 116.4(6) . . ?
C94 N33 C98 117.1(7) . . ?
C94 N33 Fe3 98.4(7) . . ?
C98 N33 Fe3 132.0(7) . . ?
C104 N35 Fe1 120.7(6) . . ?
C104 N35 C108 118.5(6) . . ?
C108 N35 Fe1 120.3(5) . . ?
C109 N36 Fe1 115.6(5) . . ?
C113 N36 Fe1 125.5(6) . . ?
C113 N36 C109 118.8(7) . . ?
C2 C1 H1 127.1 . . ?
C3 C1 H1 127.1 . . ?
C3 C1 C2 105.8(7) . . ?
N1 C2 C1 109.4(7) . . ?
N1 C2 C4 111.4(7) . . ?
C1 C2 C4 139.2(8) . . ?
N2 C3 C1 107.6(7) . . ?
N2 C3 C14 121.6(7) . . ?
C1 C3 C14 130.8(8) . . ?
N3 C4 C2 111.6(7) . . ?
N3 C4 C5 122.0(8) . . ?
C5 C4 C2 126.4(9) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.8(8) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(8) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(8) . . ?
C8 C7 H7 120.4 . . ?
N3 C8 C7 121.9(8) . . ?
N3 C8 C9 109.4(8) . . ?
C7 C8 C9 128.7(9) . . ?
N4 C9 C8 113.3(7) . . ?
N4 C9 C10 123.3(9) . . ?
C10 C9 C8 123.3(10) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 C9 117.3(9) . . ?
C11 C10 H10 121.3 . . ?
C10 C11 H11A 119.5 . . ?
C10 C11 C12 121.1(9) . . ?
C12 C11 H11A 119.5 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.2(9) . . ?
C13 C12 H12 120.9 . . ?
N4 C13 C12 122.3(9) . . ?
N4 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
N5 C14 C3 116.6(6) . . ?
N5 C14 C15 121.9(7) . . ?
C15 C14 C3 121.2(8) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 117.9(7) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(7) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(7) . . ?
C18 C17 H17 120.2 . . ?
N5 C18 C17 121.7(7) . . ?
N5 C18 C19 116.2(7) . . ?
C17 C18 C19 122.1(8) . . ?
N6 C19 C18 116.8(7) . . ?
N6 C19 C20 122.5(7) . . ?
C20 C19 C18 120.7(8) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(8) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(8) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 121.2 . . ?
C23 C22 C21 117.5(8) . . ?
C23 C22 H22 121.2 . . ?
N6 C23 C22 123.0(8) . . ?
N6 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C32 C31 H31 127.8 . . ?
C32 C31 C33 104.5(6) . . ?
C33 C31 H31 127.8 . . ?
N11 C32 C31 107.9(6) . . ?
N11 C32 C34 122.6(7) . . ?
C31 C32 C34 129.5(8) . . ?
N12 C33 C31 112.6(6) . . ?
N12 C33 C44 112.3(6) . . ?
C31 C33 C44 135.1(7) . . ?
N13 C34 C32 115.7(7) . . ?
N13 C34 C35 123.6(7) . . ?
C35 C34 C32 120.7(8) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.4(7) . . ?
C36 C35 H35 120.8 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.1(8) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(7) . . ?
C38 C37 H37 119.3 . . ?
N13 C38 C37 119.4(7) . . ?
N13 C38 C39 117.4(8) . . ?
C37 C38 C39 123.2(8) . . ?
N14 C39 C38 116.2(8) . . ?
N14 C39 C40 122.0(8) . . ?
C40 C39 C38 121.6(9) . . ?
C39 C40 H40 121.0 . . ?
C39 C40 C41 118.1(9) . . ?
C41 C40 H40 121.0 . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.8(8) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 122.2 . . ?
C41 C42 C43 115.6(8) . . ?
C43 C42 H42 122.2 . . ?
N14 C43 C42 124.4(9) . . ?
N14 C43 H43 117.8 . . ?
C42 C43 H43 117.8 . . ?
N15 C44 C33 110.5(6) . . ?
C45 C44 N15 121.3(7) . . ?
C45 C44 C33 128.2(7) . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.6(7) . . ?
C46 C45 H45 120.7 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(7) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(7) . . ?
C48 C47 H47 120.0 . . ?
N15 C48 C47 120.0(7) . . ?
N15 C48 C49 111.5(7) . . ?
C47 C48 C49 128.5(8) . . ?
N16 C49 C48 113.1(7) . . ?
N16 C49 C50 121.0(7) . . ?
C50 C49 C48 125.8(8) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.9(8) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.3(8) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.7(8) . . ?
C53 C52 H52 120.1 . . ?
N16 C53 C52 121.8(7) . . ?
N16 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C62 C61 H61 127.5 . . ?
C62 C61 C63 105.0(7) . . ?
C63 C61 H61 127.5 . . ?
N21 C62 C61 110.0(7) . . ?
N21 C62 C64 112.6(7) . . ?
C61 C62 C64 137.3(7) . . ?
N22 C63 C61 108.6(7) . . ?
N22 C63 C74 121.8(8) . . ?
N22 C63 Fe3 52.6(5) . . ?
C61 C63 C74 129.4(9) . . ?
C61 C63 Fe3 156.5(7) . . ?
C74 C63 Fe3 70.4(6) . . ?
N23 C64 C62 111.3(6) . . ?
N23 C64 C65 120.3(7) . . ?
C65 C64 C62 128.4(8) . . ?
C64 C65 H65 120.7 . . ?
C66 C65 C64 118.5(7) . . ?
C66 C65 H65 120.7 . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.5(7) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 121.2 . . ?
C66 C67 C68 117.5(7) . . ?
C68 C67 H67 121.2 . . ?
N23 C68 C67 121.9(7) . . ?
N23 C68 C69 110.9(6) . . ?
C67 C68 C69 127.2(8) . . ?
N24 C69 C68 112.7(7) . . ?
C70 C69 N24 123.1(7) . . ?
C70 C69 C68 124.1(8) . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0(8) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.9 . . ?
C70 C71 C72 118.2(8) . . ?
C72 C71 H71 120.9 . . ?
C71 C72 H72 120.7 . . ?
C73 C72 C71 118.6(8) . . ?
C73 C72 H72 120.7 . . ?
N24 C73 C72 123.1(7) . . ?
N24 C73 H73 118.4 . . ?
C72 C73 H73 118.4 . . ?
N25 C74 C63 115.6(8) . . ?
N25 C74 C75 122.6(8) . . ?
N25 C74 Fe3 46.0(5) . . ?
C63 C74 Fe3 75.1(6) . . ?
C75 C74 C63 121.9(9) . . ?
C75 C74 Fe3 153.8(7) . . ?
C74 C75 H75 120.3 . . ?
C74 C75 C76 119.3(9) . . ?
C76 C75 H75 120.3 . . ?
C75 C76 H76 121.0 . . ?
C77 C76 C75 118.1(9) . . ?
C77 C76 H76 121.0 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0(9) . . ?
C78 C77 H77 120.0 . . ?
N25 C78 C77 122.2(8) . . ?
N25 C78 C79 115.2(8) . . ?
C77 C78 C79 122.5(9) . . ?
N26 C79 C78 119.6(8) . . ?
N26 C79 C80 118.2(9) . . ?
C80 C79 C78 122.2(10) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(10) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.2(10) . . ?
C82 C81 H81 119.4 . . ?
C81 C82 H82 121.9 . . ?
C83 C82 C81 116.3(10) . . ?
C83 C82 H82 121.9 . . ?
N26 C83 C82 123.6(11) . . ?
N26 C83 H83 118.2 . . ?
C82 C83 H83 118.2 . . ?
C92 C91 H91 128.5 . . ?
C92 C91 C93 103.0(6) . . ?
C93 C91 H91 128.5 . . ?
N31 C92 C91 110.9(7) . . ?
N31 C92 C94 121.4(8) . . ?
N31 C92 Fe3 53.3(5) . . ?
C91 C92 C94 127.5(8) . . ?
C91 C92 Fe3 162.6(7) . . ?
C94 C92 Fe3 69.2(5) . . ?
N32 C93 C91 110.6(7) . . ?
N32 C93 C104 112.6(7) . . ?
C91 C93 C104 136.7(8) . . ?
N33 C94 C92 115.3(7) . . ?
N33 C94 C95 126.3(7) . . ?
N33 C94 Fe3 47.4(5) . . ?
C92 C94 Fe3 74.0(6) . . ?
C95 C94 C92 118.3(8) . . ?
C95 C94 Fe3 152.4(7) . . ?
C94 C95 H95 121.7 . . ?
C94 C95 C96 116.5(8) . . ?
C96 C95 H95 121.7 . . ?
C95 C96 H96 120.5 . . ?
C97 C96 C95 119.1(8) . . ?
C97 C96 H96 120.5 . . ?
C96 C97 H97 119.9 . . ?
C96 C97 C98 120.2(8) . . ?
C98 C97 H97 119.9 . . ?
N33 C98 C97 120.7(8) . . ?
N33 C98 C99A 116.6(7) . . ?
C97 C98 C99A 122.6(8) . . ?
N34A C99A C98 117.5(9) . . ?
N34A C99A C10B 120.8(8) . . ?
C10B C99A C98 121.8(9) . . ?
C12A C11A H11B 118.7 . . ?
C10B C11A H11B 118.7 . . ?
C10B C11A C12A 122.5(10) . . ?
C11A C12A H12A 121.9 . . ?
C11A C12A C0AA 116.2(10) . . ?
C0AA C12A H12A 121.9 . . ?
C99A N34A C0AA 117.0(8) . . ?
C99A C10B H10B 120.8 . . ?
C11A C10B C99A 118.5(9) . . ?
C11A C10B H10B 120.8 . . ?
N35 C104 C93 110.5(7) . . ?
N35 C104 C105 121.6(7) . . ?
C105 C104 C93 127.8(8) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 C104 118.8(7) . . ?
C106 C105 H105 120.6 . . ?
C105 C106 H106 119.6 . . ?
C105 C106 C107 120.8(8) . . ?
C107 C106 H106 119.6 . . ?
C106 C107 H107 120.6 . . ?
C108 C107 C106 118.7(7) . . ?
C108 C107 H107 120.6 . . ?
N35 C108 C109 108.4(8) . . ?
C107 C108 N35 121.4(7) . . ?
C107 C108 C109 130.1(9) . . ?
N36 C109 C108 114.6(8) . . ?
N36 C109 C110 122.0(8) . . ?
C110 C109 C108 123.4(10) . . ?
C109 C110 H110 121.4 . . ?
C111 C110 C109 117.2(9) . . ?
C111 C110 H110 121.4 . . ?
C110 C111 H111 119.1 . . ?
C110 C111 C112 121.9(9) . . ?
C112 C111 H111 119.1 . . ?
C111 C112 H112 121.4 . . ?
C113 C112 C111 117.1(9) . . ?
C113 C112 H112 121.4 . . ?
N36 C113 C112 123.0(8) . . ?
N36 C113 H113 118.5 . . ?
C112 C113 H113 118.5 . . ?
F11 B1 F13 110.8(9) . . ?
F11 B1 F14 106.2(8) . . ?
F12 B1 F11 110.5(12) . . ?
F12 B1 F13 110.1(8) . . ?
F12 B1 F14 111.8(10) . . ?
F14 B1 F13 107.3(10) . . ?
F21 B2 F24 108.4(10) . . ?
F22 B2 F21 113.3(10) . . ?
F22 B2 F23 109.9(11) . . ?
F22 B2 F24 104.4(9) . . ?
F23 B2 F21 110.1(9) . . ?
F23 B2 F24 110.5(10) . . ?
F31 B3 F32 111.0(7) . . ?
F31 B3 F33 113.1(8) . . ?
F31 B3 F34 108.1(9) . . ?
F32 B3 F34 105.1(7) . . ?
F33 B3 F32 110.9(8) . . ?
F33 B3 F34 108.2(7) . . ?
F6 B0AA F5 93.7(10) . . ?
F6 B0AA F2 115.3(11) . . ?
F1 B0AA F5 107.8(11) . . ?
F1 B0AA F6 117.1(9) . . ?
F1 B0AA F2 119.2(10) . . ?
F2 B0AA F5 97.2(9) . . ?
C12A C0AA H0AA 117.5 . . ?
N34A C0AA C12A 125.0(10) . . ?
N34A C0AA H0AA 117.5 . . ?
N25 Fe3 N22 97.7(6) . . ?
N25 Fe3 N31 102.1(7) . . ?
N31 Fe3 N22 101.7(6) . . ?
N33 Fe3 N22 102.8(7) . . ?
N33 Fe3 N25 144.8(9) . . ?
N33 Fe3 N31 101.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -170.3(5) . . . . ?
Fe1 N1 C2 C1 173.0(4) . . . . ?
Fe1 N1 C2 C4 -5.2(8) . . . . ?
Fe1 N3 C4 C2 0.3(8) . . . . ?
Fe1 N3 C4 C5 -177.8(5) . . . . ?
Fe1 N3 C8 C7 176.4(6) . . . . ?
Fe1 N3 C8 C9 -2.2(8) . . . . ?
Fe1 N4 C9 C8 0.7(8) . . . . ?
Fe1 N4 C9 C10 -178.3(6) . . . . ?
Fe1 N4 C13 C12 179.0(6) . . . . ?
Fe1 N32 C93 C91 170.0(4) . . . . ?
Fe1 N32 C93 C104 -7.6(7) . . . . ?
Fe1 N35 C104 C93 4.5(7) . . . . ?
Fe1 N35 C104 C105 -173.7(5) . . . . ?
Fe1 N35 C108 C107 175.5(5) . . . . ?
Fe1 N35 C108 C109 -5.1(7) . . . . ?
Fe1 N36 C109 C108 -3.9(8) . . . . ?
Fe1 N36 C109 C110 177.2(6) . . . . ?
Fe1 N36 C113 C112 -177.0(7) . . . . ?
Fe2 N12 C33 C31 172.9(5) . . . . ?
Fe2 N12 C33 C44 -5.2(7) . . . . ?
Fe2 N15 C44 C33 3.2(7) . . . . ?
Fe2 N15 C44 C45 -174.6(5) . . . . ?
Fe2 N15 C48 C47 175.9(5) . . . . ?
Fe2 N15 C48 C49 -4.1(8) . . . . ?
Fe2 N16 C49 C48 -5.1(8) . . . . ?
Fe2 N16 C49 C50 178.3(6) . . . . ?
Fe2 N16 C53 C52 -177.9(7) . . . . ?
Fe2 N21 N22 C63 -171.6(5) . . . . ?
Fe2 N21 N22 Fe3 38.4(15) . . . . ?
Fe2 N21 C62 C61 173.3(5) . . . . ?
Fe2 N21 C62 C64 -6.2(7) . . . . ?
Fe2 N23 C64 C62 2.2(7) . . . . ?
Fe2 N23 C64 C65 -178.5(5) . . . . ?
Fe2 N23 C68 C67 179.1(5) . . . . ?
Fe2 N23 C68 C69 -0.9(7) . . . . ?
Fe2 N24 C69 C68 -3.0(7) . . . . ?
Fe2 N24 C69 C70 178.8(6) . . . . ?
Fe2 N24 C73 C72 -177.3(6) . . . . ?
N1 Fe1 N3 C4 -2.4(5) . . . . ?
N1 Fe1 N3 C8 -177.5(6) . . . . ?
N1 Fe1 N35 C104 -99.1(5) . . . . ?
N1 Fe1 N35 C108 88.9(5) . . . . ?
N1 N2 C3 C1 -2.6(7) . . . . ?
N1 N2 C3 C14 179.1(6) . . . . ?
N1 C2 C4 N3 3.1(8) . . . . ?
N1 C2 C4 C5 -178.9(7) . . . . ?
N2 N1 C2 C1 -1.5(7) . . . . ?
N2 N1 C2 C4 -179.7(5) . . . . ?
N2 C3 C14 N5 36.2(9) . . . . ?
N2 C3 C14 C15 -138.0(7) . . . . ?
N3 C4 C5 C6 2.4(11) . . . . ?
N3 C8 C9 N4 0.8(9) . . . . ?
N3 C8 C9 C10 179.8(7) . . . . ?
N4 Fe1 N3 C4 177.2(6) . . . . ?
N4 Fe1 N3 C8 2.1(5) . . . . ?
N4 Fe1 N35 C104 82.2(5) . . . . ?
N4 Fe1 N35 C108 -89.8(5) . . . . ?
N4 C9 C10 C11 -2.1(12) . . . . ?
N5 C14 C15 C16 1.0(10) . . . . ?
N5 C18 C19 N6 -17.1(9) . . . . ?
N5 C18 C19 C20 164.5(6) . . . . ?
N6 C19 C20 C21 -3.1(11) . . . . ?
N11 N12 C33 C31 -1.8(7) . . . . ?
N11 N12 C33 C44 -180.0(5) . . . . ?
N11 C32 C34 N13 30.5(9) . . . . ?
N11 C32 C34 C35 -148.8(7) . . . . ?
N12 Fe2 N15 C44 -4.7(5) . . . . ?
N12 Fe2 N15 C48 -177.4(5) . . . . ?
N12 Fe2 N23 C64 -98.2(5) . . . . ?
N12 Fe2 N23 C68 85.6(5) . . . . ?
N12 N11 C32 C31 -2.0(8) . . . . ?
N12 N11 C32 C34 178.2(6) . . . . ?
N12 C33 C44 N15 1.4(8) . . . . ?
N12 C33 C44 C45 178.9(7) . . . . ?
N13 C34 C35 C36 -1.3(11) . . . . ?
N13 C38 C39 N14 -4.3(10) . . . . ?
N13 C38 C39 C40 179.9(7) . . . . ?
N14 C39 C40 C41 0.9(12) . . . . ?
N15 C44 C45 C46 0.0(11) . . . . ?
N15 C48 C49 N16 5.8(9) . . . . ?
N15 C48 C49 C50 -177.8(7) . . . . ?
N16 Fe2 N15 C44 173.9(5) . . . . ?
N16 Fe2 N15 C48 1.1(5) . . . . ?
N16 Fe2 N23 C64 84.1(5) . . . . ?
N16 Fe2 N23 C68 -92.0(5) . . . . ?
N16 C49 C50 C51 -1.2(13) . . . . ?
N21 Fe2 N15 C44 -98.4(5) . . . . ?
N21 Fe2 N15 C48 88.9(5) . . . . ?
N21 Fe2 N23 C64 -4.4(5) . . . . ?
N21 Fe2 N23 C68 179.5(5) . . . . ?
N21 N22 C63 C61 -2.2(8) . . . . ?
N21 N22 C63 C74 -179.5(6) . . . . ?
N21 N22 C63 Fe3 -165.9(7) . . . . ?
N21 C62 C64 N23 2.6(8) . . . . ?
N21 C62 C64 C65 -176.6(6) . . . . ?
N22 N21 C62 C61 -2.7(7) . . . . ?
N22 N21 C62 C64 177.9(5) . . . . ?
N22 C63 C74 N25 33.8(10) . . . . ?
N22 C63 C74 C75 -146.7(8) . . . . ?
N22 C63 C74 Fe3 11.5(7) . . . . ?
N23 C64 C65 C66 0.5(10) . . . . ?
N23 C68 C69 N24 2.5(8) . . . . ?
N23 C68 C69 C70 -179.3(7) . . . . ?
N24 Fe2 N15 C44 82.2(5) . . . . ?
N24 Fe2 N15 C48 -90.5(5) . . . . ?
N24 Fe2 N23 C64 175.6(5) . . . . ?
N24 Fe2 N23 C68 -0.5(5) . . . . ?
N24 C69 C70 C71 -2.5(11) . . . . ?
N25 C74 C75 C76 -4.8(12) . . . . ?
N25 C78 C79 N26 -0.8(11) . . . . ?
N25 C78 C79 C80 -179.4(7) . . . . ?
N26 C79 C80 C81 -0.2(13) . . . . ?
N31 N32 C93 C91 -2.7(7) . . . . ?
N31 N32 C93 C104 179.7(5) . . . . ?
N31 C92 C94 N33 35.1(9) . . . . ?
N31 C92 C94 C95 -141.9(8) . . . . ?
N31 C92 C94 Fe3 11.2(6) . . . . ?
N32 Fe1 N3 C4 -95.0(5) . . . . ?
N32 Fe1 N3 C8 90.0(6) . . . . ?
N32 Fe1 N35 C104 -6.8(5) . . . . ?
N32 Fe1 N35 C108 -178.9(5) . . . . ?
N32 N31 C92 C91 0.4(8) . . . . ?
N32 N31 C92 C94 175.7(6) . . . . ?
N32 N31 C92 Fe3 -171.2(6) . . . . ?
N32 C93 C104 N35 2.2(8) . . . . ?
N32 C93 C104 C105 -179.7(6) . . . . ?
N33 C94 C95 C96 3.4(13) . . . . ?
N33 C98 C99A N34A -15.1(11) . . . . ?
N33 C98 C99A C10B 164.9(8) . . . . ?
N35 C104 C105 C106 -0.7(10) . . . . ?
N35 C108 C109 N36 5.5(8) . . . . ?
N35 C108 C109 C110 -175.6(7) . . . . ?
N36 Fe1 N3 C4 84.9(5) . . . . ?
N36 Fe1 N3 C8 -90.2(6) . . . . ?
N36 Fe1 N35 C104 174.6(5) . . . . ?
N36 Fe1 N35 C108 2.6(5) . . . . ?
N36 C109 C110 C111 -0.4(12) . . . . ?
C1 C2 C4 N3 -174.3(8) . . . . ?
C1 C2 C4 C5 3.7(15) . . . . ?
C1 C3 C14 N5 -141.6(7) . . . . ?
C1 C3 C14 C15 44.2(11) . . . . ?
C2 N1 N2 C3 2.6(7) . . . . ?
C2 C1 C3 N2 1.5(7) . . . . ?
C2 C1 C3 C14 179.5(7) . . . . ?
C2 C4 C5 C6 -175.4(7) . . . . ?
C3 C1 C2 N1 0.0(8) . . . . ?
C3 C1 C2 C4 177.5(9) . . . . ?
C3 C14 C15 C16 174.9(7) . . . . ?
C4 N3 C8 C7 1.2(11) . . . . ?
C4 N3 C8 C9 -177.3(6) . . . . ?
C4 C5 C6 C7 -0.8(12) . . . . ?
C5 C6 C7 C8 -0.5(12) . . . . ?
C6 C7 C8 N3 0.3(12) . . . . ?
C6 C7 C8 C9 178.5(8) . . . . ?
C7 C8 C9 N4 -177.6(7) . . . . ?
C7 C8 C9 C10 1.4(13) . . . . ?
C8 N3 C4 C2 175.5(6) . . . . ?
C8 N3 C4 C5 -2.6(10) . . . . ?
C8 C9 C10 C11 179.1(8) . . . . ?
C9 N4 C13 C12 -2.0(11) . . . . ?
C9 C10 C11 C12 0.9(13) . . . . ?
C10 C11 C12 C13 -0.3(14) . . . . ?
C11 C12 C13 N4 0.9(13) . . . . ?
C13 N4 C9 C8 -178.4(6) . . . . ?
C13 N4 C9 C10 2.6(11) . . . . ?
C14 N5 C18 C17 0.3(10) . . . . ?
C14 N5 C18 C19 178.3(6) . . . . ?
C14 C15 C16 C17 0.9(11) . . . . ?
C15 C16 C17 C18 -2.1(11) . . . . ?
C16 C17 C18 N5 1.5(11) . . . . ?
C16 C17 C18 C19 -176.3(6) . . . . ?
C17 C18 C19 N6 160.9(6) . . . . ?
C17 C18 C19 C20 -17.5(10) . . . . ?
C18 N5 C14 C3 -175.7(6) . . . . ?
C18 N5 C14 C15 -1.5(10) . . . . ?
C18 C19 C20 C21 175.2(6) . . . . ?
C19 N6 C23 C22 -0.5(12) . . . . ?
C19 C20 C21 C22 1.8(11) . . . . ?
C20 C21 C22 C23 -0.1(12) . . . . ?
C21 C22 C23 N6 -0.6(13) . . . . ?
C23 N6 C19 C18 -176.0(7) . . . . ?
C23 N6 C19 C20 2.4(11) . . . . ?
C31 C32 C34 N13 -149.2(7) . . . . ?
C31 C32 C34 C35 31.5(11) . . . . ?
C31 C33 C44 N15 -176.1(8) . . . . ?
C31 C33 C44 C45 1.4(13) . . . . ?
C32 N11 N12 Fe2 -170.6(5) . . . . ?
C32 N11 N12 C33 2.3(7) . . . . ?
C32 C31 C33 N12 0.7(8) . . . . ?
C32 C31 C33 C44 178.2(7) . . . . ?
C32 C34 C35 C36 178.0(7) . . . . ?
C33 C31 C32 N11 0.8(8) . . . . ?
C33 C31 C32 C34 -179.5(7) . . . . ?
C33 C44 C45 C46 -177.3(7) . . . . ?
C34 N13 C38 C37 -2.1(9) . . . . ?
C34 N13 C38 C39 177.0(6) . . . . ?
C34 C35 C36 C37 0.7(11) . . . . ?
C35 C36 C37 C38 -0.9(12) . . . . ?
C36 C37 C38 N13 1.7(11) . . . . ?
C36 C37 C38 C39 -177.5(7) . . . . ?
C37 C38 C39 N14 174.9(7) . . . . ?
C37 C38 C39 C40 -1.0(11) . . . . ?
C38 N13 C34 C32 -177.3(6) . . . . ?
C38 N13 C34 C35 2.0(9) . . . . ?
C38 C39 C40 C41 176.6(7) . . . . ?
C39 N14 C43 C42 1.0(14) . . . . ?
C39 C40 C41 C42 1.1(13) . . . . ?
C40 C41 C42 C43 -1.9(14) . . . . ?
C41 C42 C43 N14 0.8(15) . . . . ?
C43 N14 C39 C38 -177.8(8) . . . . ?
C43 N14 C39 C40 -1.9(12) . . . . ?
C44 N15 C48 C47 3.2(10) . . . . ?
C44 N15 C48 C49 -176.8(6) . . . . ?
C44 C45 C46 C47 0.6(12) . . . . ?
C45 C46 C47 C48 0.6(12) . . . . ?
C46 C47 C48 N15 -2.5(11) . . . . ?
C46 C47 C48 C49 177.4(8) . . . . ?
C47 C48 C49 N16 -174.2(7) . . . . ?
C47 C48 C49 C50 2.3(14) . . . . ?
C48 N15 C44 C33 175.8(6) . . . . ?
C48 N15 C44 C45 -1.9(10) . . . . ?
C48 C49 C50 C51 -177.4(8) . . . . ?
C49 N16 C53 C52 -1.7(11) . . . . ?
C49 C50 C51 C52 0.6(15) . . . . ?
C50 C51 C52 C53 -0.6(15) . . . . ?
C51 C52 C53 N16 1.2(14) . . . . ?
C53 N16 C49 C48 178.3(7) . . . . ?
C53 N16 C49 C50 1.7(11) . . . . ?
C61 C62 C64 N23 -176.6(8) . . . . ?
C61 C62 C64 C65 4.2(14) . . . . ?
C61 C63 C74 N25 -142.9(8) . . . . ?
C61 C63 C74 C75 36.7(12) . . . . ?
C61 C63 C74 Fe3 -165.2(9) . . . . ?
C62 N21 N22 C63 3.0(7) . . . . ?
C62 N21 N22 Fe3 -147.0(11) . . . . ?
C62 C61 C63 N22 0.5(8) . . . . ?
C62 C61 C63 C74 177.5(7) . . . . ?
C62 C61 C63 Fe3 34.5(19) . . . . ?
C62 C64 C65 C66 179.7(7) . . . . ?
C63 C61 C62 N21 1.4(8) . . . . ?
C63 C61 C62 C64 -179.4(8) . . . . ?
C63 C74 C75 C76 175.7(8) . . . . ?
C64 N23 C68 C67 3.0(10) . . . . ?
C64 N23 C68 C69 -177.0(5) . . . . ?
C64 C65 C66 C67 0.7(11) . . . . ?
C65 C66 C67 C68 -0.2(11) . . . . ?
C66 C67 C68 N23 -1.7(10) . . . . ?
C66 C67 C68 C69 178.3(7) . . . . ?
C67 C68 C69 N24 -177.5(6) . . . . ?
C67 C68 C69 C70 0.7(11) . . . . ?
C68 N23 C64 C62 178.4(6) . . . . ?
C68 N23 C64 C65 -2.4(9) . . . . ?
C68 C69 C70 C71 179.5(7) . . . . ?
C69 N24 C73 C72 -1.7(10) . . . . ?
C69 C70 C71 C72 1.2(12) . . . . ?
C70 C71 C72 C73 -0.3(12) . . . . ?
C71 C72 C73 N24 0.5(12) . . . . ?
C73 N24 C69 C68 -179.1(6) . . . . ?
C73 N24 C69 C70 2.7(10) . . . . ?
C74 N25 C78 C77 -3.1(11) . . . . ?
C74 N25 C78 C79 179.8(6) . . . . ?
C74 N25 Fe3 N22 19.7(7) . . . . ?
C74 N25 Fe3 N31 123.5(6) . . . . ?
C74 N25 Fe3 N33 -105.7(14) . . . . ?
C74 C75 C76 C77 3.4(13) . . . . ?
C75 C76 C77 C78 -2.1(13) . . . . ?
C76 C77 C78 N25 2.0(13) . . . . ?
C76 C77 C78 C79 178.9(8) . . . . ?
C77 C78 C79 N26 -177.9(8) . . . . ?
C77 C78 C79 C80 3.5(12) . . . . ?
C78 N25 C74 C63 -176.0(6) . . . . ?
C78 N25 C74 C75 4.5(11) . . . . ?
C78 N25 C74 Fe3 -145.3(9) . . . . ?
C78 N25 Fe3 N22 159.2(8) . . . . ?
C78 N25 Fe3 N31 -97.0(9) . . . . ?
C78 N25 Fe3 N33 34(2) . . . . ?
C78 C79 C80 C81 178.5(8) . . . . ?
C79 N26 C83 C82 2.8(17) . . . . ?
C79 C80 C81 C82 1.5(14) . . . . ?
C80 C81 C82 C83 -0.7(14) . . . . ?
C81 C82 C83 N26 -1.5(16) . . . . ?
C83 N26 C79 C78 179.3(9) . . . . ?
C83 N26 C79 C80 -1.9(14) . . . . ?
C91 C92 C94 N33 -150.4(7) . . . . ?
C91 C92 C94 C95 32.6(11) . . . . ?
C91 C92 C94 Fe3 -174.3(8) . . . . ?
C91 C93 C104 N35 -174.5(7) . . . . ?
C91 C93 C104 C105 3.5(13) . . . . ?
C92 N31 N32 Fe1 -169.2(5) . . . . ?
C92 N31 N32 C93 1.4(7) . . . . ?
C92 C91 C93 N32 2.8(7) . . . . ?
C92 C91 C93 C104 179.6(8) . . . . ?
C92 C94 C95 C96 179.9(8) . . . . ?
C93 C91 C92 N31 -1.9(8) . . . . ?
C93 C91 C92 C94 -176.9(6) . . . . ?
C93 C91 C92 Fe3 21(2) . . . . ?
C93 C104 C105 C106 -178.6(7) . . . . ?
C94 N33 C98 C97 0.7(11) . . . . ?
C94 N33 C98 C99A 176.3(7) . . . . ?
C94 N33 Fe3 N22 126.7(6) . . . . ?
C94 N33 Fe3 N25 -109.2(15) . . . . ?
C94 N33 Fe3 N31 21.7(7) . . . . ?
C94 C95 C96 C97 -3.8(13) . . . . ?
C95 C96 C97 C98 3.0(14) . . . . ?
C96 C97 C98 N33 -1.5(13) . . . . ?
C96 C97 C98 C99A -176.8(8) . . . . ?
C97 C98 C99A N34A 160.5(9) . . . . ?
C97 C98 C99A C10B -19.6(13) . . . . ?
C98 N33 C94 C92 -178.5(6) . . . . ?
C98 N33 C94 C95 -1.8(12) . . . . ?
C98 N33 C94 Fe3 -146.7(9) . . . . ?
C98 N33 Fe3 N22 -94.5(9) . . . . ?
C98 N33 Fe3 N25 29.6(19) . . . . ?
C98 N33 Fe3 N31 160.5(7) . . . . ?
C98 C99A N34A C0AA 178.1(10) . . . . ?
C98 C99A C10B C11A 179.6(10) . . . . ?
C99A N34A C0AA C12A 2.8(19) . . . . ?
C11A C12A C0AA N34A -1(2) . . . . ?
C12A C11A C10B C99A 2(2) . . . . ?
N34A C99A C10B C11A -0.4(16) . . . . ?
C10B C99A N34A C0AA -1.9(15) . . . . ?
C10B C11A C12A C0AA -1(2) . . . . ?
C104 N35 C108 C107 3.3(9) . . . . ?
C104 N35 C108 C109 -177.3(6) . . . . ?
C104 C105 C106 C107 1.3(11) . . . . ?
C105 C106 C107 C108 0.4(12) . . . . ?
C106 C107 C108 N35 -2.7(11) . . . . ?
C106 C107 C108 C109 178.0(7) . . . . ?
C107 C108 C109 N36 -175.1(7) . . . . ?
C107 C108 C109 C110 3.8(12) . . . . ?
C108 N35 C104 C93 176.7(5) . . . . ?
C108 N35 C104 C105 -1.5(9) . . . . ?
C108 C109 C110 C111 -179.1(8) . . . . ?
C109 N36 C113 C112 0.0(12) . . . . ?
C109 C110 C111 C112 0.9(14) . . . . ?
C110 C111 C112 C113 -1.0(15) . . . . ?
C111 C112 C113 N36 0.5(14) . . . . ?
C113 N36 C109 C108 178.8(6) . . . . ?
C113 N36 C109 C110 -0.1(11) . . . . ?
Fe3 N22 C63 C61 163.7(7) . . . . ?
Fe3 N22 C63 C74 -13.6(8) . . . . ?
Fe3 N25 C74 C63 -30.7(8) . . . . ?
Fe3 N25 C74 C75 149.7(8) . . . . ?
Fe3 N25 C78 C77 -137.0(9) . . . . ?
Fe3 N25 C78 C79 45.9(12) . . . . ?
Fe3 N31 N32 Fe1 33.4(17) . . . . ?
Fe3 N31 N32 C93 -156.0(13) . . . . ?
Fe3 N31 C92 C91 171.5(6) . . . . ?
Fe3 N31 C92 C94 -13.1(7) . . . . ?
Fe3 N33 C94 C92 -31.8(8) . . . . ?
Fe3 N33 C94 C95 144.8(9) . . . . ?
Fe3 N33 C98 C97 -132.2(9) . . . . ?
Fe3 N33 C98 C99A 43.4(11) . . . . ?
Fe3 C63 C74 N25 22.4(6) . . . . ?
Fe3 C63 C74 C75 -158.1(8) . . . . ?
Fe3 C74 C75 C76 50(2) . . . . ?
Fe3 C92 C94 N33 23.8(6) . . . . ?
Fe3 C92 C94 C95 -153.1(8) . . . . ?
Fe3 C94 C95 C96 69.5(18) . . . . ?

_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_tr_2013_fe3_100k_-20ps
_database_code_depnum_ccdc_archive 'CCDC 1942221'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_100k_-20ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_100k_-20ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.348 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_100k_-20ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        279 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_100k_-20ps 
;
PROBLEM: FCF-based   Twin Law ( 2 1-1)[ 4 5 0] Est.d BASF       0.94 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_100k_-20ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_100k_-20ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.82 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_100k_-20ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_-20ps 
;
PROBLEM: Hirshfeld Test Diff for    N23      --C68      .        5.6 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT232_tr_2013_fe3_100k_-20ps 
;
PROBLEM: Hirshfeld Test Diff (M-X)  Fe2      --N21      .        5.2 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_100k_-20ps 
;
PROBLEM: Large Hirshfeld Difference N2       --C3       .       0.16 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_100k_-20ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_100k_-20ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_100k_-20ps 
;
PROBLEM: Large Average Ueq of Residue Including       F11      0.111 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_100k_-20ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01293 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_100k_-20ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    241.528 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 05:27 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H61 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H61 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1966.33
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3997
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3482
_diffrn_reflns_av_unetI/netI     0.5247
_diffrn_reflns_Laue_measured_fraction_full 0.688
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143756
_diffrn_reflns_point_group_measured_fraction_full 0.688
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        23.050
_diffrn_reflns_theta_max         23.050
_diffrn_reflns_theta_min         1.735
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.688
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5229
_reflns_number_total             8548
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8548
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2438
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.041
_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)+(0.1366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42),
 C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53),
  C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71), C72(H72),
 C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83),
  C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A), C10B(H10B),
 C105(H105), C106(H106), C107(H107), C110(H110), C111(H111), C112(H112),
 C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50139(5) 0.17467(7) 0.26896(4) 0.0574(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48524(5) 0.59244(7) 0.23135(4) 0.0548(4) Uani 1 1 d . . . . .
N1 N 0.4946(3) 0.2476(4) 0.2064(2) 0.0568(16) Uani 1 1 d . . . . .
N2 N 0.4498(3) 0.2878(4) 0.1669(2) 0.0538(15) Uani 1 1 d . . . . .
N3 N 0.5808(3) 0.1735(4) 0.2720(3) 0.0610(16) Uani 1 1 d . . . . .
N4 N 0.5368(3) 0.1006(4) 0.3328(2) 0.0628(17) Uani 1 1 d . . . . .
N5 N 0.3897(3) 0.4155(4) 0.0887(2) 0.0533(16) Uani 1 1 d . . . . .
N6 N 0.2949(3) 0.4979(4) 0.1033(2) 0.0607(16) Uani 1 1 d . . . . .
N11 N 0.3922(3) 0.4428(4) 0.1988(2) 0.0527(15) Uani 1 1 d . . . . .
H11 H 0.395530 0.427875 0.167617 0.063 Uiso 1 1 calc R . . . .
N12 N 0.4266(3) 0.5032(3) 0.2324(2) 0.0473(14) Uani 1 1 d . . . . .
N13 N 0.3252(3) 0.2869(4) 0.1567(2) 0.0568(16) Uani 1 1 d . . . . .
N14 N 0.3584(4) 0.1891(4) 0.0884(3) 0.078(2) Uani 1 1 d . . . . .
N15 N 0.4801(3) 0.6128(4) 0.3001(2) 0.0516(15) Uani 1 1 d . . . . .
N16 N 0.5409(3) 0.6911(4) 0.2543(3) 0.0578(16) Uani 1 1 d . . . . .
N21 N 0.5539(3) 0.5132(4) 0.2484(3) 0.0563(16) Uani 1 1 d . . . . .
N22 N 0.5921(3) 0.4722(4) 0.2919(3) 0.0580(16) Uani 1 1 d . . . . .
N23 N 0.4897(3) 0.5779(4) 0.1623(2) 0.0513(15) Uani 1 1 d . . . . .
N24 N 0.4184(3) 0.6657(4) 0.1892(3) 0.0556(16) Uani 1 1 d . . . . .
N25 N 0.6664(3) 0.3406(4) 0.3583(3) 0.0671(18) Uani 1 1 d . . . . .
N26 N 0.6308(4) 0.2578(5) 0.4306(3) 0.099(2) Uani 1 1 d . . . . .
N31 N 0.5399(3) 0.3330(4) 0.3449(3) 0.0600(16) Uani 1 1 d . . . . .
N32 N 0.5008(3) 0.2730(4) 0.3157(2) 0.0560(16) Uani 1 1 d . . . . .
N33 N 0.5907(3) 0.4890(4) 0.4014(3) 0.0640(17) Uani 1 1 d . . . . .
N35 N 0.4212(3) 0.1672(4) 0.2670(2) 0.0548(16) Uani 1 1 d . . . . .
N36 N 0.4727(3) 0.0767(4) 0.2199(2) 0.0619(17) Uani 1 1 d . . . . .
C1 C 0.5318(4) 0.2985(5) 0.1454(3) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.559006 0.312647 0.127237 0.076 Uiso 1 1 calc R . . . .
C2 C 0.5451(4) 0.2546(5) 0.1938(3) 0.056(2) Uani 1 1 d . . . . .
C3 C 0.4710(4) 0.3177(5) 0.1288(3) 0.060(2) Uani 1 1 d . . . . .
C4 C 0.5979(4) 0.2132(5) 0.2329(3) 0.060(2) Uani 1 1 d . . . . .
C5 C 0.6563(4) 0.2078(5) 0.2336(3) 0.068(2) Uani 1 1 d . . . . .
H5 H 0.667622 0.237172 0.206775 0.081 Uiso 1 1 calc R . . . .
C6 C 0.6980(4) 0.1598(6) 0.2731(4) 0.077(2) Uani 1 1 d . . . . .
H6 H 0.738464 0.155183 0.273812 0.092 Uiso 1 1 calc R . . . .
C7 C 0.6808(4) 0.1177(5) 0.3122(3) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.709558 0.084353 0.339949 0.082 Uiso 1 1 calc R . . . .
C8 C 0.6231(4) 0.1245(5) 0.3104(3) 0.062(2) Uani 1 1 d . . . . .
C9 C 0.5970(4) 0.0833(5) 0.3469(4) 0.064(2) Uani 1 1 d . . . . .
C10 C 0.6268(4) 0.0288(5) 0.3897(4) 0.071(2) Uani 1 1 d . . . . .
H10 H 0.668300 0.014483 0.397487 0.085 Uiso 1 1 calc R . . . .
C11 C 0.5966(5) -0.0045(5) 0.4209(4) 0.083(3) Uani 1 1 d . . . . .
H11A H 0.617423 -0.039755 0.451549 0.099 Uiso 1 1 calc R . . . .
C12 C 0.5356(5) 0.0130(5) 0.4080(3) 0.078(2) Uani 1 1 d . . . . .
H12 H 0.513453 -0.010679 0.428785 0.094 Uiso 1 1 calc R . . . .
C13 C 0.5080(4) 0.0665(5) 0.3636(3) 0.069(2) Uani 1 1 d . . . . .
H13 H 0.466124 0.079674 0.354616 0.083 Uiso 1 1 calc R . . . .
C14 C 0.4304(4) 0.3630(5) 0.0808(3) 0.055(2) Uani 1 1 d . . . . .
C15 C 0.4324(4) 0.3468(5) 0.0294(4) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.462227 0.309109 0.024810 0.073 Uiso 1 1 calc R . . . .
C16 C 0.3904(4) 0.3866(5) -0.0143(3) 0.063(2) Uani 1 1 d . . . . .
H16 H 0.390923 0.377046 -0.049889 0.076 Uiso 1 1 calc R . . . .
C17 C 0.3479(4) 0.4399(5) -0.0070(3) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.318296 0.467583 -0.037109 0.070 Uiso 1 1 calc R . . . .
C18 C 0.3486(4) 0.4529(5) 0.0456(3) 0.0569(19) Uani 1 1 d . . . . .
C19 C 0.3021(3) 0.5091(5) 0.0552(3) 0.059(2) Uani 1 1 d . . . . .
C20 C 0.2658(4) 0.5652(5) 0.0165(3) 0.066(2) Uani 1 1 d . . . . .
H20 H 0.271800 0.572626 -0.017139 0.079 Uiso 1 1 calc R . . . .
C21 C 0.2208(4) 0.6102(5) 0.0269(3) 0.071(2) Uani 1 1 d . . . . .
H21 H 0.195613 0.649369 0.000518 0.085 Uiso 1 1 calc R . . . .
C22 C 0.2120(4) 0.5984(5) 0.0761(4) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.180544 0.627740 0.084045 0.080 Uiso 1 1 calc R . . . .
C23 C 0.2510(4) 0.5423(5) 0.1127(4) 0.072(2) Uani 1 1 d . . . . .
H23 H 0.246404 0.534596 0.146971 0.087 Uiso 1 1 calc R . . . .
C31 C 0.3606(3) 0.4464(5) 0.2673(3) 0.057(2) Uani 1 1 d . . . . .
H31 H 0.338778 0.435485 0.290972 0.068 Uiso 1 1 calc R . . . .
C32 C 0.3522(3) 0.4079(5) 0.2185(3) 0.0543(19) Uani 1 1 d . . . . .
C33 C 0.4081(3) 0.5053(5) 0.2751(3) 0.056(2) Uani 1 1 d . . . . .
C34 C 0.3088(4) 0.3428(5) 0.1891(3) 0.061(2) Uani 1 1 d . . . . .
C35 C 0.2528(4) 0.3383(5) 0.1938(3) 0.062(2) Uani 1 1 d . . . . .
H35 H 0.242190 0.378036 0.216623 0.075 Uiso 1 1 calc R . . . .
C36 C 0.2124(4) 0.2761(6) 0.1654(3) 0.069(2) Uani 1 1 d . . . . .
H36 H 0.173826 0.272124 0.169227 0.083 Uiso 1 1 calc R . . . .
C37 C 0.2269(4) 0.2198(5) 0.1316(3) 0.069(2) Uani 1 1 d . . . . .
H37 H 0.198706 0.176971 0.111554 0.083 Uiso 1 1 calc R . . . .
C38 C 0.2853(4) 0.2267(5) 0.1272(3) 0.058(2) Uani 1 1 d . . . . .
C39 C 0.3043(5) 0.1717(5) 0.0908(3) 0.066(2) Uani 1 1 d . . . . .
C40 C 0.2662(4) 0.1093(5) 0.0586(3) 0.071(2) Uani 1 1 d . . . . .
H40 H 0.227302 0.098533 0.060636 0.086 Uiso 1 1 calc R . . . .
C41 C 0.2867(5) 0.0631(5) 0.0234(4) 0.082(3) Uani 1 1 d . . . . .
H41 H 0.261266 0.020034 0.000452 0.099 Uiso 1 1 calc R . . . .
C42 C 0.3430(4) 0.0778(5) 0.0207(3) 0.076(2) Uani 1 1 d . . . . .
H42 H 0.357967 0.045455 -0.002711 0.091 Uiso 1 1 calc R . . . .
C43 C 0.3760(4) 0.1424(6) 0.0541(4) 0.085(3) Uani 1 1 d . . . . .
H43 H 0.414913 0.154971 0.052593 0.102 Uiso 1 1 calc R . . . .
C44 C 0.4398(3) 0.5684(5) 0.3157(3) 0.0530(19) Uani 1 1 d . . . . .
C45 C 0.4315(4) 0.5860(5) 0.3632(3) 0.065(2) Uani 1 1 d . . . . .
H45 H 0.402608 0.553996 0.373385 0.078 Uiso 1 1 calc R . . . .
C46 C 0.4654(4) 0.6510(5) 0.3966(3) 0.068(2) Uani 1 1 d . . . . .
H46 H 0.460548 0.663546 0.430272 0.081 Uiso 1 1 calc R . . . .
C47 C 0.5069(4) 0.6981(5) 0.3807(3) 0.068(2) Uani 1 1 d . . . . .
H47 H 0.530629 0.743058 0.403098 0.082 Uiso 1 1 calc R . . . .
C48 C 0.5124(4) 0.6780(5) 0.3319(3) 0.060(2) Uani 1 1 d . . . . .
C49 C 0.5503(4) 0.7207(5) 0.3051(3) 0.064(2) Uani 1 1 d . . . . .
C50 C 0.5906(4) 0.7884(6) 0.3284(4) 0.078(2) Uani 1 1 d . . . . .
H50 H 0.596105 0.808310 0.364117 0.093 Uiso 1 1 calc R . . . .
C51 C 0.6218(4) 0.8255(6) 0.2997(4) 0.088(3) Uani 1 1 d . . . . .
H51 H 0.649399 0.871827 0.314675 0.106 Uiso 1 1 calc R . . . .
C52 C 0.6128(4) 0.7947(6) 0.2482(4) 0.083(3) Uani 1 1 d . . . . .
H52 H 0.634778 0.819248 0.227525 0.100 Uiso 1 1 calc R . . . .
C53 C 0.5728(4) 0.7294(6) 0.2269(3) 0.072(2) Uani 1 1 d . . . . .
H53 H 0.566954 0.709754 0.191061 0.086 Uiso 1 1 calc R . . . .
C61 C 0.6254(4) 0.4445(5) 0.2253(3) 0.060(2) Uani 1 1 d . . . . .
H61 H 0.648856 0.423471 0.205058 0.072 Uiso 1 1 calc R . . . .
C62 C 0.5731(4) 0.4942(5) 0.2072(3) 0.058(2) Uani 1 1 d . . . . .
C63 C 0.6353(4) 0.4326(5) 0.2796(3) 0.063(2) Uani 1 1 d . . . . .
C64 C 0.5352(4) 0.5310(5) 0.1559(3) 0.055(2) Uani 1 1 d . . . . .
C65 C 0.5388(4) 0.5210(5) 0.1040(3) 0.062(2) Uani 1 1 d . . . . .
H65 H 0.569727 0.486185 0.098904 0.074 Uiso 1 1 calc R . . . .
C66 C 0.4967(4) 0.5627(5) 0.0609(3) 0.063(2) Uani 1 1 d . . . . .
H66 H 0.499251 0.557974 0.025729 0.075 Uiso 1 1 calc R . . . .
C67 C 0.4506(4) 0.6115(5) 0.0677(3) 0.061(2) Uani 1 1 d . . . . .
H67 H 0.420732 0.639209 0.037744 0.073 Uiso 1 1 calc R . . . .
C68 C 0.4499(4) 0.6180(5) 0.1196(3) 0.058(2) Uani 1 1 d . . . . .
C69 C 0.4071(4) 0.6695(5) 0.1355(4) 0.063(2) Uani 1 1 d . . . . .
C70 C 0.3592(4) 0.7161(5) 0.1015(3) 0.072(2) Uani 1 1 d . . . . .
H70 H 0.352723 0.718394 0.063722 0.086 Uiso 1 1 calc R . . . .
C71 C 0.3201(4) 0.7602(5) 0.1214(4) 0.080(2) Uani 1 1 d . . . . .
H71 H 0.286262 0.791664 0.097804 0.096 Uiso 1 1 calc R . . . .
C72 C 0.3320(4) 0.7565(5) 0.1760(4) 0.072(2) Uani 1 1 d . . . . .
H72 H 0.306483 0.786457 0.191314 0.087 Uiso 1 1 calc R . . . .
C73 C 0.3803(4) 0.7101(5) 0.2087(3) 0.059(2) Uani 1 1 d . . . . .
H73 H 0.387853 0.708489 0.246686 0.071 Uiso 1 1 calc R . . . .
C74 C 0.6825(4) 0.3834(5) 0.3208(4) 0.067(2) Uani 1 1 d . . . . .
C75 C 0.7401(5) 0.3806(5) 0.3201(3) 0.076(2) Uani 1 1 d . . . . .
H75 H 0.750113 0.408267 0.292046 0.091 Uiso 1 1 calc R . . . .
C76 C 0.7840(4) 0.3356(6) 0.3622(4) 0.085(3) Uani 1 1 d . . . . .
H76 H 0.825040 0.334954 0.364094 0.102 Uiso 1 1 calc R . . . .
C77 C 0.7681(5) 0.2930(6) 0.4004(4) 0.080(3) Uani 1 1 d . . . . .
H77 H 0.797843 0.261522 0.428465 0.097 Uiso 1 1 calc R . . . .
C78 C 0.7092(4) 0.2950(5) 0.3986(4) 0.073(2) Uani 1 1 d . . . . .
C79 C 0.6899(5) 0.2501(6) 0.4388(4) 0.072(2) Uani 1 1 d . . . . .
C80 C 0.7280(4) 0.2042(6) 0.4814(4) 0.078(2) Uani 1 1 d . . . . .
H80 H 0.769935 0.199987 0.486899 0.094 Uiso 1 1 calc R . . . .
C81 C 0.7048(5) 0.1639(5) 0.5167(4) 0.081(3) Uani 1 1 d . . . . .
H81 H 0.730790 0.130993 0.546406 0.097 Uiso 1 1 calc R . . . .
C82 C 0.6450(5) 0.1710(6) 0.5092(4) 0.085(3) Uani 1 1 d . . . . .
H82 H 0.628079 0.143424 0.532869 0.102 Uiso 1 1 calc R . . . .
C83 C 0.6106(5) 0.2196(7) 0.4659(4) 0.100(3) Uani 1 1 d . . . . .
H83 H 0.568817 0.226500 0.460757 0.120 Uiso 1 1 calc R . . . .
C91 C 0.4603(4) 0.3427(5) 0.3691(3) 0.059(2) Uani 1 1 d . . . . .
H91 H 0.433147 0.359526 0.386784 0.071 Uiso 1 1 calc R . . . .
C92 C 0.5172(4) 0.3757(5) 0.3775(3) 0.062(2) Uani 1 1 d . . . . .
C93 C 0.4514(4) 0.2802(5) 0.3297(3) 0.0548(19) Uani 1 1 d . . . . .
C94 C 0.5526(4) 0.4416(5) 0.4173(3) 0.063(2) Uani 1 1 d . . . . .
C95 C 0.5464(4) 0.4461(6) 0.4665(4) 0.086(3) Uani 1 1 d . . . . .
H95 H 0.519724 0.408303 0.475894 0.104 Uiso 1 1 calc R . . . .
C96 C 0.5808(4) 0.5084(6) 0.5027(3) 0.088(3) Uani 1 1 d . . . . .
H96 H 0.576874 0.516541 0.537184 0.106 Uiso 1 1 calc R . . . .
C97 C 0.6205(4) 0.5579(5) 0.4874(4) 0.081(3) Uani 1 1 d . . . . .
H97 H 0.645225 0.599686 0.511987 0.098 Uiso 1 1 calc R . . . .
C98 C 0.6249(4) 0.5480(5) 0.4374(3) 0.067(2) Uani 1 1 d . . . . .
C99A C 0.6685(4) 0.5993(6) 0.4206(3) 0.074(2) Uani 1 1 d . . . . .
C11A C 0.7354(5) 0.7173(7) 0.4294(5) 0.119(4) Uani 1 1 d . . . . .
H11B H 0.754496 0.768569 0.447876 0.143 Uiso 1 1 calc R . . . .
C12A C 0.7492(5) 0.6877(7) 0.3870(4) 0.096(3) Uani 1 1 d . . . . .
H12A H 0.775909 0.718492 0.373529 0.115 Uiso 1 1 calc R . . . .
N34A N 0.6844(4) 0.5675(5) 0.3802(3) 0.095(2) Uani 1 1 d . . . . .
C10B C 0.6942(5) 0.6747(6) 0.4464(4) 0.096(3) Uani 1 1 d . . . . .
H10B H 0.683629 0.697101 0.475597 0.115 Uiso 1 1 calc R . . . .
C104 C 0.4035(4) 0.2204(5) 0.3013(3) 0.060(2) Uani 1 1 d . . . . .
C105 C 0.3468(4) 0.2112(5) 0.3048(3) 0.062(2) Uani 1 1 d . . . . .
H105 H 0.334404 0.248548 0.327763 0.074 Uiso 1 1 calc R . . . .
C106 C 0.3090(4) 0.1482(5) 0.2753(3) 0.067(2) Uani 1 1 d . . . . .
H106 H 0.269918 0.141081 0.277685 0.080 Uiso 1 1 calc R . . . .
C107 C 0.3275(4) 0.0932(5) 0.2410(3) 0.069(2) Uani 1 1 d . . . . .
H107 H 0.301078 0.049251 0.220089 0.082 Uiso 1 1 calc R . . . .
C108 C 0.3837(4) 0.1039(5) 0.2383(3) 0.059(2) Uani 1 1 d . . . . .
C109 C 0.4144(4) 0.0532(5) 0.2080(3) 0.061(2) Uani 1 1 d . . . . .
C110 C 0.3871(4) -0.0110(5) 0.1718(3) 0.069(2) Uani 1 1 d . . . . .
H110 H 0.345704 -0.025802 0.164151 0.083 Uiso 1 1 calc R . . . .
C111 C 0.4214(5) -0.0538(5) 0.1465(4) 0.087(3) Uani 1 1 d . . . . .
H111 H 0.403599 -0.099032 0.121211 0.105 Uiso 1 1 calc R . . . .
C112 C 0.4812(5) -0.0314(6) 0.1578(4) 0.084(3) Uani 1 1 d . . . . .
H112 H 0.505325 -0.060166 0.140608 0.101 Uiso 1 1 calc R . . . .
C113 C 0.5044(4) 0.0339(5) 0.1946(4) 0.071(2) Uani 1 1 d . . . . .
H113 H 0.545649 0.049802 0.202806 0.085 Uiso 1 1 calc R . . . .
B1 B 0.5416(6) 0.8039(6) 0.0830(4) 0.074(3) Uani 1 1 d . . . . .
F11 F 0.4900(2) 0.7998(3) 0.0936(2) 0.1036(17) Uani 1 1 d . . . . .
F12 F 0.5321(4) 0.8072(4) 0.0298(3) 0.185(4) Uani 1 1 d . . . . .
F13 F 0.5789(2) 0.7323(3) 0.10586(18) 0.0780(13) Uani 1 1 d . . . . .
F14 F 0.5718(2) 0.8783(3) 0.1081(3) 0.117(2) Uani 1 1 d . . . . .
B2 B 0.7911(5) 0.9179(8) 0.3672(5) 0.083(3) Uani 1 1 d . . . . .
F21 F 0.7471(2) 0.9198(3) 0.38938(18) 0.0819(13) Uani 1 1 d . . . . .
F22 F 0.8398(3) 0.8744(4) 0.3988(4) 0.156(3) Uani 1 1 d . . . . .
F23 F 0.7692(3) 0.8758(5) 0.3181(3) 0.163(3) Uani 1 1 d . . . . .
F24 F 0.8084(2) 1.0011(3) 0.36116(19) 0.0873(14) Uani 1 1 d . . . . .
B3 B 0.2145(5) 0.9311(6) 0.1315(4) 0.066(3) Uani 1 1 d . . . . .
F31 F 0.1670(2) 0.8732(3) 0.11589(17) 0.0939(15) Uani 1 1 d . . . . .
F32 F 0.25055(18) 0.9138(3) 0.18481(17) 0.0703(12) Uani 1 1 d . . . . .
F33 F 0.2469(2) 0.9267(3) 0.09747(17) 0.0737(12) Uani 1 1 d . . . . .
F34 F 0.1910(2) 1.0147(3) 0.12997(18) 0.0825(13) Uani 1 1 d . . . . .
B0AA B 0.5511(5) 0.8066(6) 0.5143(4) 0.061(2) Uani 1 1 d . . . . .
F5 F 0.4997(3) 0.8539(4) 0.4826(2) 0.1232(19) Uani 1 1 d . . . . .
F6 F 0.5307(2) 0.7245(3) 0.51474(18) 0.0976(16) Uani 1 1 d . . . . .
F1 F 0.5731(2) 0.8403(3) 0.56468(19) 0.0887(14) Uani 1 1 d . . . . .
F2 F 0.5907(2) 0.8102(3) 0.48724(19) 0.0947(16) Uani 1 1 d . . . . .
C0AA C 0.7232(5) 0.6121(8) 0.3645(5) 0.124(4) Uani 1 1 d . . . . .
H0AA H 0.733468 0.589373 0.335242 0.148 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6077(6) 0.4108(9) 0.3616(5) 0.069(7) Uani 0.084(4) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.947(6) . ?
Fe1 N3 1.844(6) . ?
Fe1 N4 1.951(6) . ?
Fe1 N32 1.949(6) . ?
Fe1 N35 1.875(6) . ?
Fe1 N36 1.940(6) . ?
Fe2 N12 1.951(5) . ?
Fe2 N15 1.877(5) . ?
Fe2 N16 1.953(6) . ?
Fe2 N21 1.945(6) . ?
Fe2 N23 1.866(6) . ?
Fe2 N24 1.932(6) . ?
N1 N2 1.340(8) . ?
N1 C2 1.347(8) . ?
N2 C3 1.347(9) . ?
N3 C4 1.370(9) . ?
N3 C8 1.365(10) . ?
N4 C9 1.361(9) . ?
N4 C13 1.334(9) . ?
N5 C14 1.323(9) . ?
N5 C18 1.332(9) . ?
N6 C19 1.343(8) . ?
N6 C23 1.332(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.338(7) . ?
N11 C32 1.336(8) . ?
N12 C33 1.340(8) . ?
N13 C34 1.356(9) . ?
N13 C38 1.350(9) . ?
N14 C39 1.323(10) . ?
N14 C43 1.328(10) . ?
N15 C44 1.344(8) . ?
N15 C48 1.353(9) . ?
N16 C49 1.351(9) . ?
N16 C53 1.347(9) . ?
N21 N22 1.335(8) . ?
N21 C62 1.347(8) . ?
N22 C63 1.321(9) . ?
N22 Fe3 1.973(15) . ?
N23 C64 1.351(8) . ?
N23 C68 1.331(9) . ?
N24 C69 1.340(9) . ?
N24 C73 1.363(9) . ?
N25 C74 1.345(10) . ?
N25 C78 1.367(10) . ?
N25 Fe3 1.779(14) . ?
N26 C79 1.337(11) . ?
N26 C83 1.321(11) . ?
N31 N32 1.335(8) . ?
N31 C92 1.331(9) . ?
N31 Fe3 1.917(15) . ?
N32 C93 1.343(9) . ?
N33 C94 1.333(9) . ?
N33 C98 1.349(10) . ?
N33 Fe3 1.731(14) . ?
N35 C104 1.385(9) . ?
N35 C108 1.349(9) . ?
N36 C109 1.344(9) . ?
N36 C113 1.334(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(10) . ?
C1 C3 1.373(10) . ?
C2 C4 1.451(11) . ?
C3 C14 1.460(10) . ?
C4 C5 1.373(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.348(10) . ?
C8 C9 1.454(11) . ?
C9 C10 1.379(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(11) . ?
C11 H11A 0.9500 . ?
C11 C12 1.380(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.359(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(10) . ?
C18 C19 1.483(10) . ?
C19 C20 1.375(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.362(9) . ?
C31 C33 1.397(10) . ?
C32 C34 1.443(10) . ?
C33 C44 1.438(10) . ?
C34 C35 1.369(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.425(10) . ?
C38 C39 1.460(11) . ?
C39 C40 1.378(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.369(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.371(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.358(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.368(10) . ?
C48 C49 1.471(10) . ?
C49 C50 1.395(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.352(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.376(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.354(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.382(10) . ?
C61 C63 1.372(10) . ?
C62 C64 1.441(10) . ?
C63 C74 1.457(11) . ?
C63 Fe3 2.481(16) . ?
C64 C65 1.402(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.372(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.380(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.372(10) . ?
C68 C69 1.455(11) . ?
C69 C70 1.365(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.386(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.362(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.360(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.364(11) . ?
C74 Fe3 2.400(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.400(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.356(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.371(11) . ?
C78 C79 1.462(12) . ?
C79 C80 1.358(11) . ?
C80 H80 0.9500 . ?
C80 C81 1.376(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.354(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.361(12) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.375(10) . ?
C91 C93 1.372(10) . ?
C92 C94 1.482(11) . ?
C92 Fe3 2.376(17) . ?
C93 C104 1.441(10) . ?
C94 C95 1.351(10) . ?
C94 Fe3 2.324(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.389(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.371(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.362(11) . ?
C98 C99A 1.480(11) . ?
C99A N34A 1.336(10) . ?
C99A C10B 1.370(11) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.347(12) . ?
C11A C10B 1.368(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.346(12) . ?
N34A C0AA 1.318(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.377(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.358(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.411(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.359(10) . ?
C108 C109 1.474(11) . ?
C109 C110 1.364(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.380(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.377(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.366(11) . ?
C113 H113 0.9500 . ?
B1 F11 1.342(11) . ?
B1 F12 1.335(11) . ?
B1 F13 1.402(11) . ?
B1 F14 1.384(11) . ?
B2 F21 1.358(11) . ?
B2 F22 1.332(13) . ?
B2 F23 1.369(12) . ?
B2 F24 1.367(11) . ?
B3 F31 1.374(10) . ?
B3 F32 1.381(11) . ?
B3 F33 1.366(10) . ?
B3 F34 1.392(10) . ?
B0AA F5 1.405(11) . ?
B0AA F6 1.350(10) . ?
B0AA F1 1.343(10) . ?
B0AA F2 1.358(10) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 160.4(3) . . ?
N1 Fe1 N32 94.0(2) . . ?
N3 Fe1 N1 79.7(3) . . ?
N3 Fe1 N4 80.7(3) . . ?
N3 Fe1 N32 102.3(3) . . ?
N3 Fe1 N35 175.9(3) . . ?
N3 Fe1 N36 97.5(3) . . ?
N32 Fe1 N4 90.4(2) . . ?
N35 Fe1 N1 103.3(3) . . ?
N35 Fe1 N4 96.2(3) . . ?
N35 Fe1 N32 80.4(3) . . ?
N35 Fe1 N36 79.8(3) . . ?
N36 Fe1 N1 88.9(2) . . ?
N36 Fe1 N4 93.5(2) . . ?
N36 Fe1 N32 160.1(3) . . ?
N12 Fe2 N16 160.1(3) . . ?
N15 Fe2 N12 79.4(3) . . ?
N15 Fe2 N16 80.7(3) . . ?
N15 Fe2 N21 102.3(3) . . ?
N15 Fe2 N24 97.9(3) . . ?
N21 Fe2 N12 95.3(2) . . ?
N21 Fe2 N16 90.1(2) . . ?
N23 Fe2 N12 102.3(2) . . ?
N23 Fe2 N15 177.3(3) . . ?
N23 Fe2 N16 97.5(3) . . ?
N23 Fe2 N21 79.7(3) . . ?
N23 Fe2 N24 80.0(3) . . ?
N24 Fe2 N12 88.9(2) . . ?
N24 Fe2 N16 92.7(2) . . ?
N24 Fe2 N21 159.7(3) . . ?
N2 N1 Fe1 136.5(5) . . ?
N2 N1 C2 107.1(6) . . ?
C2 N1 Fe1 115.9(6) . . ?
N1 N2 C3 109.5(6) . . ?
C4 N3 Fe1 121.7(6) . . ?
C8 N3 Fe1 120.1(6) . . ?
C8 N3 C4 117.8(6) . . ?
C9 N4 Fe1 115.8(6) . . ?
C13 N4 Fe1 126.5(6) . . ?
C13 N4 C9 117.7(7) . . ?
C14 N5 C18 118.7(6) . . ?
C23 N6 C19 118.3(7) . . ?
N12 N11 H11 124.2 . . ?
C32 N11 H11 124.2 . . ?
C32 N11 N12 111.6(6) . . ?
N11 N12 Fe2 138.0(5) . . ?
N11 N12 C33 105.5(5) . . ?
C33 N12 Fe2 115.9(5) . . ?
C38 N13 C34 119.9(6) . . ?
C39 N14 C43 117.5(7) . . ?
C44 N15 Fe2 120.1(5) . . ?
C44 N15 C48 119.4(6) . . ?
C48 N15 Fe2 120.2(5) . . ?
C49 N16 Fe2 115.1(5) . . ?
C53 N16 Fe2 127.8(6) . . ?
C53 N16 C49 117.0(6) . . ?
N22 N21 Fe2 138.2(5) . . ?
N22 N21 C62 105.6(6) . . ?
C62 N21 Fe2 116.0(6) . . ?
N21 N22 Fe3 150.1(6) . . ?
C63 N22 N21 110.6(6) . . ?
C63 N22 Fe3 95.7(7) . . ?
C64 N23 Fe2 120.3(5) . . ?
C68 N23 Fe2 119.9(5) . . ?
C68 N23 C64 119.6(6) . . ?
C69 N24 Fe2 116.6(6) . . ?
C69 N24 C73 117.5(7) . . ?
C73 N24 Fe2 125.9(6) . . ?
C74 N25 C78 119.7(7) . . ?
C74 N25 Fe3 99.5(7) . . ?
C78 N25 Fe3 130.2(7) . . ?
C83 N26 C79 117.5(8) . . ?
N32 N31 Fe3 155.5(7) . . ?
C92 N31 N32 110.8(6) . . ?
C92 N31 Fe3 92.2(7) . . ?
N31 N32 Fe1 137.6(6) . . ?
N31 N32 C93 106.0(6) . . ?
C93 N32 Fe1 115.8(6) . . ?
C94 N33 C98 116.6(6) . . ?
C94 N33 Fe3 97.8(7) . . ?
C98 N33 Fe3 132.9(7) . . ?
C104 N35 Fe1 118.6(6) . . ?
C108 N35 Fe1 120.9(5) . . ?
C108 N35 C104 119.9(6) . . ?
C109 N36 Fe1 116.7(5) . . ?
C113 N36 Fe1 126.0(6) . . ?
C113 N36 C109 117.2(7) . . ?
C2 C1 H1 127.2 . . ?
C2 C1 C3 105.6(7) . . ?
C3 C1 H1 127.2 . . ?
N1 C2 C1 109.6(7) . . ?
N1 C2 C4 113.6(7) . . ?
C1 C2 C4 136.8(8) . . ?
N2 C3 C1 108.1(7) . . ?
N2 C3 C14 120.0(7) . . ?
C1 C3 C14 131.9(8) . . ?
N3 C4 C2 108.7(7) . . ?
N3 C4 C5 121.6(7) . . ?
C5 C4 C2 129.8(8) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(8) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(8) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.5(8) . . ?
C8 C7 H7 120.3 . . ?
N3 C8 C9 111.0(7) . . ?
C7 C8 N3 122.2(7) . . ?
C7 C8 C9 126.8(9) . . ?
N4 C9 C8 112.3(8) . . ?
N4 C9 C10 121.4(8) . . ?
C10 C9 C8 126.2(9) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(8) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 C12 120.1(8) . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 H12 121.3 . . ?
C11 C12 C13 117.3(8) . . ?
C13 C12 H12 121.3 . . ?
N4 C13 C12 123.7(8) . . ?
N4 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
N5 C14 C3 116.4(6) . . ?
N5 C14 C15 122.4(7) . . ?
C15 C14 C3 121.0(8) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(7) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(7) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(7) . . ?
C18 C17 H17 120.7 . . ?
N5 C18 C17 122.1(7) . . ?
N5 C18 C19 117.7(7) . . ?
C17 C18 C19 120.2(8) . . ?
N6 C19 C18 115.6(7) . . ?
N6 C19 C20 121.5(7) . . ?
C20 C19 C18 122.8(7) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(7) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 121.7 . . ?
C23 C22 C21 116.7(7) . . ?
C23 C22 H22 121.7 . . ?
N6 C23 C22 124.2(7) . . ?
N6 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C32 C31 H31 127.5 . . ?
C32 C31 C33 105.0(6) . . ?
C33 C31 H31 127.5 . . ?
N11 C32 C31 107.7(7) . . ?
N11 C32 C34 122.3(7) . . ?
C31 C32 C34 130.0(8) . . ?
N12 C33 C31 110.1(6) . . ?
N12 C33 C44 113.4(7) . . ?
C31 C33 C44 136.4(7) . . ?
N13 C34 C32 118.0(7) . . ?
N13 C34 C35 121.4(8) . . ?
C35 C34 C32 120.6(8) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(7) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(8) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.8 . . ?
C36 C37 C38 118.5(7) . . ?
C38 C37 H37 120.8 . . ?
N13 C38 C37 120.0(7) . . ?
N13 C38 C39 117.3(7) . . ?
C37 C38 C39 122.7(8) . . ?
N14 C39 C38 116.0(8) . . ?
N14 C39 C40 122.8(7) . . ?
C40 C39 C38 121.2(9) . . ?
C39 C40 H40 121.3 . . ?
C39 C40 C41 117.4(8) . . ?
C41 C40 H40 121.3 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(8) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 122.3 . . ?
C41 C42 C43 115.3(8) . . ?
C43 C42 H42 122.3 . . ?
N14 C43 C42 125.5(8) . . ?
N14 C43 H43 117.2 . . ?
C42 C43 H43 117.2 . . ?
N15 C44 C33 110.7(6) . . ?
N15 C44 C45 121.8(7) . . ?
C45 C44 C33 127.5(7) . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.2(7) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(7) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.3(7) . . ?
C48 C47 H47 120.9 . . ?
N15 C48 C47 121.7(7) . . ?
N15 C48 C49 109.8(7) . . ?
C47 C48 C49 128.5(8) . . ?
N16 C49 C48 114.0(7) . . ?
N16 C49 C50 122.1(7) . . ?
C50 C49 C48 123.8(8) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.3(8) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 120.7 . . ?
C50 C51 C52 118.6(8) . . ?
C52 C51 H51 120.7 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(8) . . ?
C53 C52 H52 119.9 . . ?
N16 C53 C52 122.7(7) . . ?
N16 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
C62 C61 H61 128.2 . . ?
C63 C61 H61 128.2 . . ?
C63 C61 C62 103.7(6) . . ?
N21 C62 C61 110.7(7) . . ?
N21 C62 C64 113.2(7) . . ?
C61 C62 C64 136.1(8) . . ?
N22 C63 C61 109.3(7) . . ?
N22 C63 C74 120.6(8) . . ?
N22 C63 Fe3 52.3(5) . . ?
C61 C63 C74 130.1(8) . . ?
C61 C63 Fe3 156.6(7) . . ?
C74 C63 Fe3 69.6(6) . . ?
N23 C64 C62 110.4(6) . . ?
N23 C64 C65 120.2(7) . . ?
C65 C64 C62 129.3(8) . . ?
C64 C65 H65 120.8 . . ?
C66 C65 C64 118.4(7) . . ?
C66 C65 H65 120.8 . . ?
C65 C66 H66 119.4 . . ?
C65 C66 C67 121.3(7) . . ?
C67 C66 H66 119.4 . . ?
C66 C67 H67 121.5 . . ?
C68 C67 C66 117.0(7) . . ?
C68 C67 H67 121.5 . . ?
N23 C68 C67 123.4(7) . . ?
N23 C68 C69 111.2(7) . . ?
C67 C68 C69 125.3(9) . . ?
N24 C69 C68 112.2(7) . . ?
N24 C69 C70 121.4(8) . . ?
C70 C69 C68 126.4(8) . . ?
C69 C70 H70 119.5 . . ?
C69 C70 C71 121.0(8) . . ?
C71 C70 H70 119.5 . . ?
C70 C71 H71 121.3 . . ?
C72 C71 C70 117.4(8) . . ?
C72 C71 H71 121.3 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0(8) . . ?
C73 C72 H72 120.0 . . ?
N24 C73 H73 118.6 . . ?
C72 C73 N24 122.7(7) . . ?
C72 C73 H73 118.6 . . ?
N25 C74 C63 117.3(7) . . ?
N25 C74 C75 122.2(8) . . ?
N25 C74 Fe3 47.0(5) . . ?
C63 C74 Fe3 75.7(6) . . ?
C75 C74 C63 120.5(8) . . ?
C75 C74 Fe3 154.3(7) . . ?
C74 C75 H75 121.1 . . ?
C74 C75 C76 117.8(8) . . ?
C76 C75 H75 121.1 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.1(8) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.3(9) . . ?
C78 C77 H77 119.8 . . ?
N25 C78 C77 119.9(9) . . ?
N25 C78 C79 117.8(8) . . ?
C77 C78 C79 122.3(9) . . ?
N26 C79 C78 114.5(9) . . ?
N26 C79 C80 121.7(8) . . ?
C80 C79 C78 123.8(9) . . ?
C79 C80 H80 120.5 . . ?
C79 C80 C81 119.0(9) . . ?
C81 C80 H80 120.5 . . ?
C80 C81 H81 119.8 . . ?
C82 C81 C80 120.4(8) . . ?
C82 C81 H81 119.8 . . ?
C81 C82 H82 121.7 . . ?
C81 C82 C83 116.6(9) . . ?
C83 C82 H82 121.7 . . ?
N26 C83 C82 124.9(10) . . ?
N26 C83 H83 117.5 . . ?
C82 C83 H83 117.5 . . ?
C92 C91 H91 127.5 . . ?
C93 C91 H91 127.5 . . ?
C93 C91 C92 105.0(7) . . ?
N31 C92 C91 107.8(7) . . ?
N31 C92 C94 122.4(8) . . ?
N31 C92 Fe3 53.8(5) . . ?
C91 C92 C94 129.6(8) . . ?
C91 C92 Fe3 160.0(7) . . ?
C94 C92 Fe3 69.7(6) . . ?
N32 C93 C91 110.3(7) . . ?
N32 C93 C104 113.7(7) . . ?
C91 C93 C104 136.0(8) . . ?
N33 C94 C92 115.1(7) . . ?
N33 C94 C95 125.8(8) . . ?
N33 C94 Fe3 47.5(5) . . ?
C92 C94 Fe3 73.5(6) . . ?
C95 C94 C92 119.0(8) . . ?
C95 C94 Fe3 152.4(7) . . ?
C94 C95 H95 121.5 . . ?
C94 C95 C96 117.1(8) . . ?
C96 C95 H95 121.5 . . ?
C95 C96 H96 120.9 . . ?
C97 C96 C95 118.3(8) . . ?
C97 C96 H96 120.9 . . ?
C96 C97 H97 119.5 . . ?
C98 C97 C96 120.9(8) . . ?
C98 C97 H97 119.5 . . ?
N33 C98 C97 121.3(8) . . ?
N33 C98 C99A 116.9(7) . . ?
C97 C98 C99A 121.8(8) . . ?
N34A C99A C98 117.6(8) . . ?
N34A C99A C10B 120.1(8) . . ?
C10B C99A C98 122.2(8) . . ?
C12A C11A H11B 119.5 . . ?
C12A C11A C10B 121.0(9) . . ?
C10B C11A H11B 119.5 . . ?
C11A C12A H12A 121.7 . . ?
C0AA C12A C11A 116.7(9) . . ?
C0AA C12A H12A 121.7 . . ?
C0AA N34A C99A 118.6(8) . . ?
C99A C10B H10B 120.6 . . ?
C11A C10B C99A 118.8(9) . . ?
C11A C10B H10B 120.6 . . ?
N35 C104 C93 110.5(7) . . ?
C105 C104 N35 120.4(7) . . ?
C105 C104 C93 129.1(8) . . ?
C104 C105 H105 120.3 . . ?
C106 C105 C104 119.4(7) . . ?
C106 C105 H105 120.3 . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120.1(7) . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.4 . . ?
C108 C107 C106 119.2(8) . . ?
C108 C107 H107 120.4 . . ?
N35 C108 C107 121.0(7) . . ?
N35 C108 C109 109.3(7) . . ?
C107 C108 C109 129.7(8) . . ?
N36 C109 C108 113.0(7) . . ?
N36 C109 C110 123.2(7) . . ?
C110 C109 C108 123.8(8) . . ?
C109 C110 H110 121.1 . . ?
C109 C110 C111 117.8(8) . . ?
C111 C110 H110 121.1 . . ?
C110 C111 H111 119.8 . . ?
C112 C111 C110 120.5(8) . . ?
C112 C111 H111 119.8 . . ?
C111 C112 H112 121.4 . . ?
C113 C112 C111 117.2(8) . . ?
C113 C112 H112 121.4 . . ?
N36 C113 C112 124.0(8) . . ?
N36 C113 H113 118.0 . . ?
C112 C113 H113 118.0 . . ?
F11 B1 F13 110.6(8) . . ?
F11 B1 F14 106.9(7) . . ?
F12 B1 F11 113.0(10) . . ?
F12 B1 F13 109.0(7) . . ?
F12 B1 F14 109.6(9) . . ?
F14 B1 F13 107.7(9) . . ?
F21 B2 F23 108.8(8) . . ?
F21 B2 F24 109.5(9) . . ?
F22 B2 F21 111.3(9) . . ?
F22 B2 F23 107.8(10) . . ?
F22 B2 F24 108.4(8) . . ?
F24 B2 F23 111.1(9) . . ?
F31 B3 F32 108.8(7) . . ?
F31 B3 F34 108.2(8) . . ?
F32 B3 F34 107.6(7) . . ?
F33 B3 F31 111.0(8) . . ?
F33 B3 F32 111.7(8) . . ?
F33 B3 F34 109.5(7) . . ?
F6 B0AA F5 104.6(8) . . ?
F6 B0AA F2 110.8(7) . . ?
F1 B0AA F5 109.5(7) . . ?
F1 B0AA F6 111.3(7) . . ?
F1 B0AA F2 113.8(8) . . ?
F2 B0AA F5 106.2(7) . . ?
C12A C0AA H0AA 117.7 . . ?
N34A C0AA C12A 124.6(9) . . ?
N34A C0AA H0AA 117.7 . . ?
N25 Fe3 N22 98.0(7) . . ?
N25 Fe3 N31 102.2(7) . . ?
N31 Fe3 N22 102.7(6) . . ?
N33 Fe3 N22 102.8(7) . . ?
N33 Fe3 N25 143.1(9) . . ?
N33 Fe3 N31 102.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -169.7(5) . . . . ?
Fe1 N1 C2 C1 172.6(4) . . . . ?
Fe1 N1 C2 C4 -6.0(8) . . . . ?
Fe1 N3 C4 C2 1.9(8) . . . . ?
Fe1 N3 C4 C5 -176.1(5) . . . . ?
Fe1 N3 C8 C7 176.1(5) . . . . ?
Fe1 N3 C8 C9 -4.0(8) . . . . ?
Fe1 N4 C9 C8 -0.1(8) . . . . ?
Fe1 N4 C9 C10 -177.2(6) . . . . ?
Fe1 N4 C13 C12 178.8(6) . . . . ?
Fe1 N32 C93 C91 170.4(4) . . . . ?
Fe1 N32 C93 C104 -8.1(7) . . . . ?
Fe1 N35 C104 C93 5.8(7) . . . . ?
Fe1 N35 C104 C105 -173.8(5) . . . . ?
Fe1 N35 C108 C107 173.6(5) . . . . ?
Fe1 N35 C108 C109 -5.0(8) . . . . ?
Fe1 N36 C109 C108 -4.1(8) . . . . ?
Fe1 N36 C109 C110 176.1(6) . . . . ?
Fe1 N36 C113 C112 -175.8(6) . . . . ?
Fe2 N12 C33 C31 171.9(4) . . . . ?
Fe2 N12 C33 C44 -6.1(7) . . . . ?
Fe2 N15 C44 C33 3.4(8) . . . . ?
Fe2 N15 C44 C45 -174.8(5) . . . . ?
Fe2 N15 C48 C47 175.8(5) . . . . ?
Fe2 N15 C48 C49 -2.8(8) . . . . ?
Fe2 N16 C49 C48 -5.3(8) . . . . ?
Fe2 N16 C49 C50 177.3(6) . . . . ?
Fe2 N16 C53 C52 -176.1(6) . . . . ?
Fe2 N21 N22 C63 -173.1(5) . . . . ?
Fe2 N21 N22 Fe3 36.9(16) . . . . ?
Fe2 N21 C62 C61 174.2(5) . . . . ?
Fe2 N21 C62 C64 -5.1(8) . . . . ?
Fe2 N23 C64 C62 3.2(7) . . . . ?
Fe2 N23 C64 C65 -179.2(5) . . . . ?
Fe2 N23 C68 C67 179.2(5) . . . . ?
Fe2 N23 C68 C69 -0.1(8) . . . . ?
Fe2 N24 C69 C68 -1.8(8) . . . . ?
Fe2 N24 C69 C70 177.0(5) . . . . ?
Fe2 N24 C73 C72 -176.1(5) . . . . ?
N1 Fe1 N3 C4 -4.0(5) . . . . ?
N1 Fe1 N3 C8 -176.7(6) . . . . ?
N1 Fe1 N35 C104 -99.8(5) . . . . ?
N1 Fe1 N35 C108 88.8(5) . . . . ?
N1 N2 C3 C1 -2.1(8) . . . . ?
N1 N2 C3 C14 179.0(6) . . . . ?
N1 C2 C4 N3 2.8(9) . . . . ?
N1 C2 C4 C5 -179.5(7) . . . . ?
N2 N1 C2 C1 -0.9(8) . . . . ?
N2 N1 C2 C4 -179.5(5) . . . . ?
N2 C3 C14 N5 38.0(9) . . . . ?
N2 C3 C14 C15 -138.1(7) . . . . ?
N3 C4 C5 C6 1.9(11) . . . . ?
N3 C8 C9 N4 2.4(9) . . . . ?
N3 C8 C9 C10 179.3(7) . . . . ?
N4 Fe1 N3 C4 175.8(6) . . . . ?
N4 Fe1 N3 C8 3.1(5) . . . . ?
N4 Fe1 N35 C104 81.3(5) . . . . ?
N4 Fe1 N35 C108 -90.0(5) . . . . ?
N4 C9 C10 C11 -4.0(12) . . . . ?
N5 C14 C15 C16 -0.4(10) . . . . ?
N5 C18 C19 N6 -18.2(9) . . . . ?
N5 C18 C19 C20 165.9(7) . . . . ?
N6 C19 C20 C21 -0.5(11) . . . . ?
N11 N12 C33 C31 -1.2(7) . . . . ?
N11 N12 C33 C44 -179.2(5) . . . . ?
N11 C32 C34 N13 31.8(10) . . . . ?
N11 C32 C34 C35 -148.0(7) . . . . ?
N12 Fe2 N15 C44 -5.3(5) . . . . ?
N12 Fe2 N15 C48 -178.7(6) . . . . ?
N12 Fe2 N23 C64 -98.0(5) . . . . ?
N12 Fe2 N23 C68 86.0(5) . . . . ?
N12 N11 C32 C31 -0.3(7) . . . . ?
N12 N11 C32 C34 178.3(6) . . . . ?
N12 C33 C44 N15 1.9(8) . . . . ?
N12 C33 C44 C45 179.9(7) . . . . ?
N13 C34 C35 C36 0.0(11) . . . . ?
N13 C38 C39 N14 -2.9(10) . . . . ?
N13 C38 C39 C40 -179.2(6) . . . . ?
N14 C39 C40 C41 0.9(12) . . . . ?
N15 C44 C45 C46 -0.3(11) . . . . ?
N15 C48 C49 N16 5.1(9) . . . . ?
N15 C48 C49 C50 -177.6(7) . . . . ?
N16 Fe2 N15 C44 173.5(5) . . . . ?
N16 Fe2 N15 C48 0.1(5) . . . . ?
N16 Fe2 N23 C64 84.0(5) . . . . ?
N16 Fe2 N23 C68 -92.0(5) . . . . ?
N16 C49 C50 C51 -0.5(13) . . . . ?
N21 Fe2 N15 C44 -98.4(5) . . . . ?
N21 Fe2 N15 C48 88.1(5) . . . . ?
N21 Fe2 N23 C64 -4.7(5) . . . . ?
N21 Fe2 N23 C68 179.2(5) . . . . ?
N21 N22 C63 C61 -2.0(8) . . . . ?
N21 N22 C63 C74 -180.0(6) . . . . ?
N21 N22 C63 Fe3 -165.5(7) . . . . ?
N21 C62 C64 N23 1.4(8) . . . . ?
N21 C62 C64 C65 -175.9(6) . . . . ?
N22 N21 C62 C61 -2.9(8) . . . . ?
N22 N21 C62 C64 177.8(6) . . . . ?
N22 C63 C74 N25 34.7(10) . . . . ?
N22 C63 C74 C75 -146.2(7) . . . . ?
N22 C63 C74 Fe3 12.2(7) . . . . ?
N23 C64 C65 C66 2.6(10) . . . . ?
N23 C68 C69 N24 1.2(8) . . . . ?
N23 C68 C69 C70 -177.5(7) . . . . ?
N24 Fe2 N15 C44 82.1(5) . . . . ?
N24 Fe2 N15 C48 -91.4(5) . . . . ?
N24 Fe2 N23 C64 175.4(5) . . . . ?
N24 Fe2 N23 C68 -0.6(5) . . . . ?
N24 C69 C70 C71 -1.1(11) . . . . ?
N25 C74 C75 C76 -3.9(11) . . . . ?
N25 C78 C79 N26 1.2(11) . . . . ?
N25 C78 C79 C80 -178.5(7) . . . . ?
N26 C79 C80 C81 0.8(13) . . . . ?
N31 N32 C93 C91 -2.1(7) . . . . ?
N31 N32 C93 C104 179.3(5) . . . . ?
N31 C92 C94 N33 34.7(10) . . . . ?
N31 C92 C94 C95 -142.1(8) . . . . ?
N31 C92 C94 Fe3 11.1(7) . . . . ?
N32 Fe1 N3 C4 -95.9(5) . . . . ?
N32 Fe1 N3 C8 91.5(5) . . . . ?
N32 Fe1 N35 C104 -8.0(5) . . . . ?
N32 Fe1 N35 C108 -179.3(5) . . . . ?
N32 N31 C92 C91 -0.3(8) . . . . ?
N32 N31 C92 C94 175.5(6) . . . . ?
N32 N31 C92 Fe3 -171.6(7) . . . . ?
N32 C93 C104 N35 1.8(8) . . . . ?
N32 C93 C104 C105 -178.7(7) . . . . ?
N33 C94 C95 C96 3.1(13) . . . . ?
N33 C98 C99A N34A -19.8(11) . . . . ?
N33 C98 C99A C10B 163.1(8) . . . . ?
N35 C104 C105 C106 1.4(11) . . . . ?
N35 C108 C109 N36 5.6(9) . . . . ?
N35 C108 C109 C110 -174.6(7) . . . . ?
N36 Fe1 N3 C4 83.4(6) . . . . ?
N36 Fe1 N3 C8 -89.2(5) . . . . ?
N36 Fe1 N35 C104 173.8(5) . . . . ?
N36 Fe1 N35 C108 2.4(5) . . . . ?
N36 C109 C110 C111 0.3(11) . . . . ?
C1 C2 C4 N3 -175.3(8) . . . . ?
C1 C2 C4 C5 2.4(15) . . . . ?
C1 C3 C14 N5 -140.6(8) . . . . ?
C1 C3 C14 C15 43.3(12) . . . . ?
C2 N1 N2 C3 1.9(7) . . . . ?
C2 C1 C3 N2 1.4(8) . . . . ?
C2 C1 C3 C14 -179.8(7) . . . . ?
C2 C4 C5 C6 -175.5(7) . . . . ?
C3 C1 C2 N1 -0.3(8) . . . . ?
C3 C1 C2 C4 177.8(8) . . . . ?
C3 C14 C15 C16 175.5(7) . . . . ?
C4 N3 C8 C7 3.2(10) . . . . ?
C4 N3 C8 C9 -176.9(6) . . . . ?
C4 C5 C6 C7 -0.4(12) . . . . ?
C5 C6 C7 C8 0.3(11) . . . . ?
C6 C7 C8 N3 -1.8(11) . . . . ?
C6 C7 C8 C9 178.3(7) . . . . ?
C7 C8 C9 N4 -177.7(7) . . . . ?
C7 C8 C9 C10 -0.7(13) . . . . ?
C8 N3 C4 C2 174.7(6) . . . . ?
C8 N3 C4 C5 -3.2(10) . . . . ?
C8 C9 C10 C11 179.3(7) . . . . ?
C9 N4 C13 C12 -1.7(11) . . . . ?
C9 C10 C11 C12 3.1(12) . . . . ?
C10 C11 C12 C13 -1.5(12) . . . . ?
C11 C12 C13 N4 0.8(12) . . . . ?
C13 N4 C9 C8 -179.6(6) . . . . ?
C13 N4 C9 C10 3.3(11) . . . . ?
C14 N5 C18 C17 -1.3(10) . . . . ?
C14 N5 C18 C19 177.9(6) . . . . ?
C14 C15 C16 C17 -0.4(10) . . . . ?
C15 C16 C17 C18 0.4(10) . . . . ?
C16 C17 C18 N5 0.5(10) . . . . ?
C16 C17 C18 C19 -178.7(6) . . . . ?
C17 C18 C19 N6 161.0(6) . . . . ?
C17 C18 C19 C20 -14.8(10) . . . . ?
C18 N5 C14 C3 -174.8(6) . . . . ?
C18 N5 C14 C15 1.3(10) . . . . ?
C18 C19 C20 C21 175.1(7) . . . . ?
C19 N6 C23 C22 0.8(11) . . . . ?
C19 C20 C21 C22 -0.4(11) . . . . ?
C20 C21 C22 C23 1.5(11) . . . . ?
C21 C22 C23 N6 -1.7(12) . . . . ?
C23 N6 C19 C18 -175.6(6) . . . . ?
C23 N6 C19 C20 0.4(10) . . . . ?
C31 C32 C34 N13 -149.8(7) . . . . ?
C31 C32 C34 C35 30.4(11) . . . . ?
C31 C33 C44 N15 -175.4(8) . . . . ?
C31 C33 C44 C45 2.7(14) . . . . ?
C32 N11 N12 Fe2 -169.8(5) . . . . ?
C32 N11 N12 C33 0.9(7) . . . . ?
C32 C31 C33 N12 1.0(8) . . . . ?
C32 C31 C33 C44 178.3(8) . . . . ?
C32 C34 C35 C36 179.8(7) . . . . ?
C33 C31 C32 N11 -0.4(8) . . . . ?
C33 C31 C32 C34 -178.9(7) . . . . ?
C33 C44 C45 C46 -178.2(7) . . . . ?
C34 N13 C38 C37 -2.4(9) . . . . ?
C34 N13 C38 C39 176.5(6) . . . . ?
C34 C35 C36 C37 -1.3(11) . . . . ?
C35 C36 C37 C38 0.7(11) . . . . ?
C36 C37 C38 N13 1.1(10) . . . . ?
C36 C37 C38 C39 -177.7(7) . . . . ?
C37 C38 C39 N14 176.0(7) . . . . ?
C37 C38 C39 C40 -0.3(11) . . . . ?
C38 N13 C34 C32 -178.0(6) . . . . ?
C38 N13 C34 C35 1.8(10) . . . . ?
C38 C39 C40 C41 176.9(7) . . . . ?
C39 N14 C43 C42 0.1(13) . . . . ?
C39 C40 C41 C42 0.6(12) . . . . ?
C40 C41 C42 C43 -1.6(12) . . . . ?
C41 C42 C43 N14 1.3(13) . . . . ?
C43 N14 C39 C38 -177.5(7) . . . . ?
C43 N14 C39 C40 -1.2(12) . . . . ?
C44 N15 C48 C47 2.3(10) . . . . ?
C44 N15 C48 C49 -176.3(6) . . . . ?
C44 C45 C46 C47 1.0(11) . . . . ?
C45 C46 C47 C48 0.0(11) . . . . ?
C46 C47 C48 N15 -1.7(11) . . . . ?
C46 C47 C48 C49 176.6(8) . . . . ?
C47 C48 C49 N16 -173.4(7) . . . . ?
C47 C48 C49 C50 4.0(13) . . . . ?
C48 N15 C44 C33 176.9(6) . . . . ?
C48 N15 C44 C45 -1.3(10) . . . . ?
C48 C49 C50 C51 -177.7(8) . . . . ?
C49 N16 C53 C52 0.0(11) . . . . ?
C49 C50 C51 C52 -0.3(13) . . . . ?
C50 C51 C52 C53 0.9(14) . . . . ?
C51 C52 C53 N16 -0.8(14) . . . . ?
C53 N16 C49 C48 178.1(6) . . . . ?
C53 N16 C49 C50 0.6(11) . . . . ?
C61 C62 C64 N23 -177.7(8) . . . . ?
C61 C62 C64 C65 5.0(14) . . . . ?
C61 C63 C74 N25 -142.8(8) . . . . ?
C61 C63 C74 C75 36.4(12) . . . . ?
C61 C63 C74 Fe3 -165.3(9) . . . . ?
C62 N21 N22 C63 3.0(8) . . . . ?
C62 N21 N22 Fe3 -147.0(11) . . . . ?
C62 C61 C63 N22 0.2(8) . . . . ?
C62 C61 C63 C74 177.9(7) . . . . ?
C62 C61 C63 Fe3 34.7(19) . . . . ?
C62 C64 C65 C66 179.6(7) . . . . ?
C63 C61 C62 N21 1.7(8) . . . . ?
C63 C61 C62 C64 -179.2(8) . . . . ?
C63 C74 C75 C76 177.0(7) . . . . ?
C64 N23 C68 C67 3.1(10) . . . . ?
C64 N23 C68 C69 -176.2(6) . . . . ?
C64 C65 C66 C67 -1.8(10) . . . . ?
C65 C66 C67 C68 1.6(10) . . . . ?
C66 C67 C68 N23 -2.3(10) . . . . ?
C66 C67 C68 C69 176.9(7) . . . . ?
C67 C68 C69 N24 -178.1(6) . . . . ?
C67 C68 C69 C70 3.2(12) . . . . ?
C68 N23 C64 C62 179.3(6) . . . . ?
C68 N23 C64 C65 -3.2(9) . . . . ?
C68 C69 C70 C71 177.6(7) . . . . ?
C69 N24 C73 C72 0.5(10) . . . . ?
C69 C70 C71 C72 1.4(11) . . . . ?
C70 C71 C72 C73 -0.8(12) . . . . ?
C71 C72 C73 N24 -0.1(11) . . . . ?
C73 N24 C69 C68 -178.7(6) . . . . ?
C73 N24 C69 C70 0.1(10) . . . . ?
C74 N25 C78 C77 -0.2(11) . . . . ?
C74 N25 C78 C79 179.5(7) . . . . ?
C74 N25 Fe3 N22 18.5(7) . . . . ?
C74 N25 Fe3 N31 123.3(7) . . . . ?
C74 N25 Fe3 N33 -105.5(15) . . . . ?
C74 C75 C76 C77 3.3(12) . . . . ?
C75 C76 C77 C78 -1.3(13) . . . . ?
C76 C77 C78 N25 -0.3(12) . . . . ?
C76 C77 C78 C79 -180.0(8) . . . . ?
C77 C78 C79 N26 -179.2(8) . . . . ?
C77 C78 C79 C80 1.1(13) . . . . ?
C78 N25 C74 C63 -178.5(7) . . . . ?
C78 N25 C74 C75 2.4(11) . . . . ?
C78 N25 C74 Fe3 -148.0(9) . . . . ?
C78 N25 Fe3 N22 161.4(7) . . . . ?
C78 N25 Fe3 N31 -93.7(9) . . . . ?
C78 N25 Fe3 N33 37(2) . . . . ?
C78 C79 C80 C81 -179.5(8) . . . . ?
C79 N26 C83 C82 -1.8(15) . . . . ?
C79 C80 C81 C82 -0.8(12) . . . . ?
C80 C81 C82 C83 -0.4(13) . . . . ?
C81 C82 C83 N26 1.8(15) . . . . ?
C83 N26 C79 C78 -179.2(8) . . . . ?
C83 N26 C79 C80 0.5(13) . . . . ?
C91 C92 C94 N33 -150.4(7) . . . . ?
C91 C92 C94 C95 32.7(12) . . . . ?
C91 C92 C94 Fe3 -174.1(9) . . . . ?
C91 C93 C104 N35 -176.3(7) . . . . ?
C91 C93 C104 C105 3.2(14) . . . . ?
C92 N31 N32 Fe1 -168.5(5) . . . . ?
C92 N31 N32 C93 1.5(7) . . . . ?
C92 C91 C93 N32 1.9(8) . . . . ?
C92 C91 C93 C104 -180.0(8) . . . . ?
C92 C94 C95 C96 179.6(8) . . . . ?
C93 C91 C92 N31 -0.9(8) . . . . ?
C93 C91 C92 C94 -176.4(7) . . . . ?
C93 C91 C92 Fe3 20(2) . . . . ?
C93 C104 C105 C106 -178.1(7) . . . . ?
C94 N33 C98 C97 0.2(11) . . . . ?
C94 N33 C98 C99A 178.5(7) . . . . ?
C94 N33 Fe3 N22 128.1(6) . . . . ?
C94 N33 Fe3 N25 -109.3(15) . . . . ?
C94 N33 Fe3 N31 21.8(8) . . . . ?
C94 C95 C96 C97 -3.1(13) . . . . ?
C95 C96 C97 C98 1.8(13) . . . . ?
C96 C97 C98 N33 -0.3(13) . . . . ?
C96 C97 C98 C99A -178.5(8) . . . . ?
C97 C98 C99A N34A 158.5(8) . . . . ?
C97 C98 C99A C10B -18.6(13) . . . . ?
C98 N33 C94 C92 -178.2(6) . . . . ?
C98 N33 C94 C95 -1.7(12) . . . . ?
C98 N33 C94 Fe3 -146.8(9) . . . . ?
C98 N33 Fe3 N22 -93.8(10) . . . . ?
C98 N33 Fe3 N25 29(2) . . . . ?
C98 N33 Fe3 N31 159.9(7) . . . . ?
C98 C99A N34A C0AA 180.0(9) . . . . ?
C98 C99A C10B C11A 178.3(9) . . . . ?
C99A N34A C0AA C12A 1.3(18) . . . . ?
C11A C12A C0AA N34A 2.0(19) . . . . ?
C12A C11A C10B C99A 2.2(17) . . . . ?
N34A C99A C10B C11A 1.2(15) . . . . ?
C10B C99A N34A C0AA -2.8(14) . . . . ?
C10B C11A C12A C0AA -3.6(18) . . . . ?
C104 N35 C108 C107 2.4(10) . . . . ?
C104 N35 C108 C109 -176.3(6) . . . . ?
C104 C105 C106 C107 -0.4(11) . . . . ?
C105 C106 C107 C108 0.4(11) . . . . ?
C106 C107 C108 N35 -1.3(11) . . . . ?
C106 C107 C108 C109 176.9(7) . . . . ?
C107 C108 C109 N36 -172.9(7) . . . . ?
C107 C108 C109 C110 7.0(13) . . . . ?
C108 N35 C104 C93 177.2(6) . . . . ?
C108 N35 C104 C105 -2.4(10) . . . . ?
C108 C109 C110 C111 -179.5(7) . . . . ?
C109 N36 C113 C112 0.2(12) . . . . ?
C109 C110 C111 C112 -0.3(12) . . . . ?
C110 C111 C112 C113 0.2(13) . . . . ?
C111 C112 C113 N36 -0.2(13) . . . . ?
C113 N36 C109 C108 179.6(6) . . . . ?
C113 N36 C109 C110 -0.3(11) . . . . ?
Fe3 N22 C63 C61 163.5(7) . . . . ?
Fe3 N22 C63 C74 -14.5(8) . . . . ?
Fe3 N25 C74 C63 -30.5(8) . . . . ?
Fe3 N25 C74 C75 150.4(8) . . . . ?
Fe3 N25 C78 C77 -137.0(9) . . . . ?
Fe3 N25 C78 C79 42.6(12) . . . . ?
Fe3 N31 N32 Fe1 32.2(18) . . . . ?
Fe3 N31 N32 C93 -157.8(14) . . . . ?
Fe3 N31 C92 C91 171.2(6) . . . . ?
Fe3 N31 C92 C94 -12.9(8) . . . . ?
Fe3 N33 C94 C92 -31.4(8) . . . . ?
Fe3 N33 C94 C95 145.2(9) . . . . ?
Fe3 N33 C98 C97 -132.1(10) . . . . ?
Fe3 N33 C98 C99A 46.1(12) . . . . ?
Fe3 C63 C74 N25 22.5(6) . . . . ?
Fe3 C63 C74 C75 -158.4(8) . . . . ?
Fe3 C74 C75 C76 53(2) . . . . ?
Fe3 C92 C94 N33 23.6(6) . . . . ?
Fe3 C92 C94 C95 -153.2(8) . . . . ?
Fe3 C94 C95 C96 68.4(18) . . . . ?

_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_tr_2013_fe3_200k_-10ps
_database_code_depnum_ccdc_archive 'CCDC 1942227'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_200k_-10ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_200k_-10ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_200k_-10ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.304 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_200k_-10ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        275 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_200k_-10ps 
;
PROBLEM: FCF-based   Twin Law ( 0 1-1)[-1 5-2] Est.d BASF       0.90 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_200k_-10ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.66 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_200k_-10ps_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.79 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_200k_-10ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_200k_-10ps 
;
PROBLEM: Hirshfeld Test Diff for    N23      --C64      .        5.7 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_200k_-10ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N31      .       0.19 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_200k_-10ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        N26 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_200k_-10ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_200k_-10ps 
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.160 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_200k_-10ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01335 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_200k_-10ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    233.128 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 06:07 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1967.62
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4001
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3039
_diffrn_reflns_av_unetI/netI     0.3468
_diffrn_reflns_Laue_measured_fraction_full 0.685
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121910
_diffrn_reflns_point_group_measured_fraction_full 0.685
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        22.877
_diffrn_reflns_theta_max         22.877
_diffrn_reflns_theta_min         1.781
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.685
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5045
_reflns_number_total             8346
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2421
_refine_ls_R_factor_gt           0.0788
_refine_ls_restrained_S_all      1.012
_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)+(0.1293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1951
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
 C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82),
  C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A),
 C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110), C111(H111),
 C112(H112), C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50264(5) 0.17478(6) 0.26764(4) 0.0648(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48450(4) 0.59025(6) 0.23144(4) 0.0608(4) Uani 1 1 d . . . . .
N1 N 0.4952(3) 0.2472(4) 0.2054(2) 0.0643(15) Uani 1 1 d . . . . .
N2 N 0.4514(3) 0.2878(4) 0.1662(3) 0.0621(15) Uani 1 1 d . . . . .
H2 H 0.413867 0.293403 0.165319 0.075 Uiso 1 1 calc R . . . .
N3 N 0.5828(3) 0.1743(4) 0.2700(3) 0.0697(16) Uani 1 1 d . . . . .
N4 N 0.5387(3) 0.1013(4) 0.3308(2) 0.0731(16) Uani 1 1 d . . . . .
N5 N 0.3881(3) 0.4158(4) 0.0886(2) 0.0629(15) Uani 1 1 d . . . . .
N6 N 0.2940(3) 0.4952(4) 0.1035(3) 0.0785(18) Uani 1 1 d . . . . .
N11 N 0.3911(3) 0.4399(4) 0.1984(2) 0.0607(15) Uani 1 1 d . . . . .
H11 H 0.393727 0.424204 0.167092 0.073 Uiso 1 1 calc R . . . .
N12 N 0.4261(2) 0.5004(3) 0.2310(2) 0.0555(14) Uani 1 1 d . . . . .
N13 N 0.3253(3) 0.2868(4) 0.1571(3) 0.0664(16) Uani 1 1 d . . . . .
N14 N 0.3586(4) 0.1901(4) 0.0883(3) 0.097(2) Uani 1 1 d . . . . .
N15 N 0.4795(3) 0.6098(4) 0.3004(2) 0.0623(15) Uani 1 1 d . . . . .
N16 N 0.5402(3) 0.6883(3) 0.2549(3) 0.0673(16) Uani 1 1 d . . . . .
N21 N 0.5535(3) 0.5114(3) 0.2488(3) 0.0622(15) Uani 1 1 d . . . . .
N22 N 0.5928(3) 0.4709(4) 0.2921(2) 0.0616(15) Uani 1 1 d . . . . .
N23 N 0.4895(3) 0.5763(4) 0.1622(2) 0.0622(15) Uani 1 1 d . . . . .
N24 N 0.4173(3) 0.6641(3) 0.1902(2) 0.0622(15) Uani 1 1 d . . . . .
N25 N 0.6674(3) 0.3407(4) 0.3566(3) 0.0775(17) Uani 1 1 d . . . . .
N26 N 0.6325(4) 0.2584(6) 0.4289(3) 0.123(3) Uani 1 1 d . . . . .
N31 N 0.5410(3) 0.3312(4) 0.3440(2) 0.0641(15) Uani 1 1 d . . . . .
N32 N 0.5017(3) 0.2722(4) 0.3149(2) 0.0628(15) Uani 1 1 d . . . . .
N33 N 0.5905(3) 0.4862(4) 0.4016(2) 0.0729(17) Uani 1 1 d . . . . .
N35 N 0.4233(3) 0.1666(4) 0.2668(2) 0.0614(15) Uani 1 1 d . . . . .
N36 N 0.4751(3) 0.0780(4) 0.2189(2) 0.0675(15) Uani 1 1 d . . . . .
C1 C 0.5313(4) 0.3018(5) 0.1434(3) 0.071(2) Uani 1 1 d . . . . .
H1 H 0.557796 0.317233 0.124718 0.085 Uiso 1 1 calc R . . . .
C2 C 0.5457(4) 0.2562(4) 0.1926(3) 0.0647(19) Uani 1 1 d . . . . .
C3 C 0.4713(4) 0.3189(5) 0.1283(3) 0.067(2) Uani 1 1 d . . . . .
C4 C 0.5982(4) 0.2147(5) 0.2309(3) 0.070(2) Uani 1 1 d . . . . .
C5 C 0.6569(4) 0.2117(5) 0.2310(4) 0.079(2) Uani 1 1 d . . . . .
H5 H 0.667592 0.242833 0.204440 0.095 Uiso 1 1 calc R . . . .
C6 C 0.6989(4) 0.1640(6) 0.2693(5) 0.100(3) Uani 1 1 d . . . . .
H6 H 0.739220 0.160422 0.269585 0.119 Uiso 1 1 calc R . . . .
C7 C 0.6828(4) 0.1204(6) 0.3082(4) 0.089(2) Uani 1 1 d . . . . .
H7 H 0.712051 0.086560 0.335192 0.106 Uiso 1 1 calc R . . . .
C8 C 0.6252(4) 0.1260(5) 0.3078(3) 0.073(2) Uani 1 1 d . . . . .
C9 C 0.5987(5) 0.0843(5) 0.3436(4) 0.082(2) Uani 1 1 d . . . . .
C10 C 0.6299(4) 0.0324(6) 0.3868(4) 0.093(2) Uani 1 1 d . . . . .
H10 H 0.671859 0.021070 0.395242 0.111 Uiso 1 1 calc R . . . .
C11 C 0.5996(5) -0.0030(6) 0.4179(4) 0.108(3) Uani 1 1 d . . . . .
H11A H 0.620873 -0.039533 0.447753 0.129 Uiso 1 1 calc R . . . .
C12 C 0.5395(5) 0.0132(6) 0.4066(4) 0.103(3) Uani 1 1 d . . . . .
H12 H 0.518273 -0.010708 0.428042 0.124 Uiso 1 1 calc R . . . .
C13 C 0.5106(4) 0.0667(5) 0.3618(3) 0.092(3) Uani 1 1 d . . . . .
H13 H 0.468713 0.078931 0.353033 0.110 Uiso 1 1 calc R . . . .
C14 C 0.4303(4) 0.3644(5) 0.0807(3) 0.069(2) Uani 1 1 d . . . . .
C15 C 0.4321(4) 0.3491(5) 0.0297(3) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.461856 0.311467 0.024950 0.084 Uiso 1 1 calc R . . . .
C16 C 0.3905(4) 0.3886(5) -0.0136(3) 0.074(2) Uani 1 1 d . . . . .
H16 H 0.391347 0.379422 -0.049083 0.088 Uiso 1 1 calc R . . . .
C17 C 0.3481(4) 0.4405(5) -0.0066(3) 0.069(2) Uani 1 1 d . . . . .
H17 H 0.318826 0.467908 -0.037069 0.082 Uiso 1 1 calc R . . . .
C18 C 0.3472(3) 0.4539(5) 0.0453(3) 0.0637(19) Uani 1 1 d . . . . .
C19 C 0.3007(4) 0.5083(5) 0.0560(3) 0.070(2) Uani 1 1 d . . . . .
C20 C 0.2654(4) 0.5663(5) 0.0186(3) 0.077(2) Uani 1 1 d . . . . .
H20 H 0.271729 0.576189 -0.014678 0.093 Uiso 1 1 calc R . . . .
C21 C 0.2207(4) 0.6098(5) 0.0302(4) 0.088(2) Uani 1 1 d . . . . .
H21 H 0.195838 0.650194 0.004447 0.105 Uiso 1 1 calc R . . . .
C22 C 0.2112(4) 0.5965(5) 0.0779(4) 0.090(2) Uani 1 1 d . . . . .
H22 H 0.179590 0.625079 0.085968 0.108 Uiso 1 1 calc R . . . .
C23 C 0.2495(4) 0.5398(6) 0.1131(4) 0.089(2) Uani 1 1 d . . . . .
H23 H 0.244696 0.530860 0.147100 0.107 Uiso 1 1 calc R . . . .
C31 C 0.3616(3) 0.4443(5) 0.2675(3) 0.0646(19) Uani 1 1 d . . . . .
H31 H 0.341012 0.433394 0.292147 0.077 Uiso 1 1 calc R . . . .
C32 C 0.3514(3) 0.4059(5) 0.2189(3) 0.0633(19) Uani 1 1 d . . . . .
C33 C 0.4073(3) 0.5017(4) 0.2739(3) 0.0596(18) Uani 1 1 d . . . . .
C34 C 0.3087(4) 0.3404(5) 0.1890(3) 0.067(2) Uani 1 1 d . . . . .
C35 C 0.2520(4) 0.3346(5) 0.1943(3) 0.076(2) Uani 1 1 d . . . . .
H35 H 0.241557 0.373830 0.217584 0.091 Uiso 1 1 calc R . . . .
C36 C 0.2121(4) 0.2741(6) 0.1666(4) 0.082(2) Uani 1 1 d . . . . .
H36 H 0.173448 0.268791 0.170000 0.098 Uiso 1 1 calc R . . . .
C37 C 0.2292(4) 0.2203(5) 0.1334(3) 0.083(2) Uani 1 1 d . . . . .
H37 H 0.201436 0.177210 0.113093 0.100 Uiso 1 1 calc R . . . .
C38 C 0.2856(4) 0.2262(5) 0.1281(3) 0.070(2) Uani 1 1 d . . . . .
C39 C 0.3049(5) 0.1728(5) 0.0913(3) 0.073(2) Uani 1 1 d . . . . .
C40 C 0.2683(4) 0.1108(6) 0.0602(4) 0.091(2) Uani 1 1 d . . . . .
H40 H 0.229784 0.099322 0.062851 0.109 Uiso 1 1 calc R . . . .
C41 C 0.2880(5) 0.0640(5) 0.0244(4) 0.101(3) Uani 1 1 d . . . . .
H41 H 0.262435 0.020768 0.001729 0.121 Uiso 1 1 calc R . . . .
C42 C 0.3427(6) 0.0793(6) 0.0214(4) 0.103(3) Uani 1 1 d . . . . .
H42 H 0.357453 0.046587 -0.001969 0.124 Uiso 1 1 calc R . . . .
C43 C 0.3759(5) 0.1439(7) 0.0536(4) 0.107(3) Uani 1 1 d . . . . .
H43 H 0.414235 0.157007 0.051092 0.128 Uiso 1 1 calc R . . . .
C44 C 0.4388(3) 0.5644(5) 0.3155(3) 0.0644(19) Uani 1 1 d . . . . .
C45 C 0.4314(3) 0.5813(5) 0.3639(3) 0.074(2) Uani 1 1 d . . . . .
H45 H 0.403878 0.548102 0.375121 0.089 Uiso 1 1 calc R . . . .
C46 C 0.4652(4) 0.6482(6) 0.3963(3) 0.081(2) Uani 1 1 d . . . . .
H46 H 0.460474 0.662109 0.429823 0.097 Uiso 1 1 calc R . . . .
C47 C 0.5051(4) 0.6933(5) 0.3797(3) 0.076(2) Uani 1 1 d . . . . .
H47 H 0.528934 0.738455 0.401853 0.091 Uiso 1 1 calc R . . . .
C48 C 0.5106(3) 0.6735(5) 0.3310(3) 0.067(2) Uani 1 1 d . . . . .
C49 C 0.5486(4) 0.7170(5) 0.3056(3) 0.075(2) Uani 1 1 d . . . . .
C50 C 0.5877(4) 0.7849(6) 0.3279(3) 0.098(3) Uani 1 1 d . . . . .
H50 H 0.592214 0.805837 0.363147 0.118 Uiso 1 1 calc R . . . .
C51 C 0.6196(5) 0.8220(6) 0.2998(4) 0.117(3) Uani 1 1 d . . . . .
H51 H 0.647270 0.868051 0.315377 0.140 Uiso 1 1 calc R . . . .
C52 C 0.6113(4) 0.7919(6) 0.2482(4) 0.100(3) Uani 1 1 d . . . . .
H52 H 0.632997 0.817497 0.227639 0.120 Uiso 1 1 calc R . . . .
C53 C 0.5719(4) 0.7253(5) 0.2270(3) 0.085(2) Uani 1 1 d . . . . .
H53 H 0.566674 0.704390 0.191596 0.102 Uiso 1 1 calc R . . . .
C61 C 0.6243(4) 0.4458(5) 0.2243(3) 0.073(2) Uani 1 1 d . . . . .
H61 H 0.647090 0.425402 0.203248 0.088 Uiso 1 1 calc R . . . .
C62 C 0.5724(4) 0.4941(5) 0.2072(3) 0.0636(19) Uani 1 1 d . . . . .
C63 C 0.6364(3) 0.4335(5) 0.2788(3) 0.069(2) Uani 1 1 d . . . . .
C64 C 0.5347(3) 0.5302(4) 0.1556(3) 0.064(2) Uani 1 1 d . . . . .
C65 C 0.5384(4) 0.5221(5) 0.1043(3) 0.074(2) Uani 1 1 d . . . . .
H65 H 0.569870 0.488722 0.099063 0.088 Uiso 1 1 calc R . . . .
C66 C 0.4964(4) 0.5627(5) 0.0617(3) 0.074(2) Uani 1 1 d . . . . .
H66 H 0.498745 0.557399 0.026429 0.089 Uiso 1 1 calc R . . . .
C67 C 0.4507(4) 0.6110(5) 0.0680(3) 0.068(2) Uani 1 1 d . . . . .
H67 H 0.421027 0.639008 0.038110 0.082 Uiso 1 1 calc R . . . .
C68 C 0.4498(4) 0.6170(4) 0.1200(3) 0.0628(19) Uani 1 1 d . . . . .
C69 C 0.4065(4) 0.6681(5) 0.1364(3) 0.070(2) Uani 1 1 d . . . . .
C70 C 0.3607(4) 0.7154(5) 0.1027(3) 0.081(2) Uani 1 1 d . . . . .
H70 H 0.354828 0.718421 0.065000 0.097 Uiso 1 1 calc R . . . .
C71 C 0.3223(4) 0.7594(5) 0.1227(4) 0.094(2) Uani 1 1 d . . . . .
H71 H 0.289108 0.791826 0.098989 0.112 Uiso 1 1 calc R . . . .
C72 C 0.3325(4) 0.7558(5) 0.1772(4) 0.087(2) Uani 1 1 d . . . . .
H72 H 0.306862 0.786468 0.192034 0.105 Uiso 1 1 calc R . . . .
C73 C 0.3796(4) 0.7079(5) 0.2098(3) 0.073(2) Uani 1 1 d . . . . .
H73 H 0.386371 0.704963 0.247620 0.088 Uiso 1 1 calc R . . . .
C74 C 0.6831(4) 0.3837(5) 0.3192(4) 0.075(2) Uani 1 1 d . . . . .
C75 C 0.7417(5) 0.3818(6) 0.3183(4) 0.101(3) Uani 1 1 d . . . . .
H75 H 0.751193 0.409597 0.289933 0.121 Uiso 1 1 calc R . . . .
C76 C 0.7863(4) 0.3377(7) 0.3602(5) 0.113(3) Uani 1 1 d . . . . .
H76 H 0.827386 0.337521 0.362100 0.136 Uiso 1 1 calc R . . . .
C77 C 0.7698(5) 0.2952(6) 0.3981(4) 0.100(3) Uani 1 1 d . . . . .
H77 H 0.799379 0.263536 0.426218 0.119 Uiso 1 1 calc R . . . .
C78 C 0.7112(5) 0.2974(6) 0.3965(4) 0.087(3) Uani 1 1 d . . . . .
C79 C 0.6912(5) 0.2526(6) 0.4360(4) 0.093(3) Uani 1 1 d . . . . .
C80 C 0.7306(4) 0.2069(6) 0.4796(4) 0.098(3) Uani 1 1 d . . . . .
H80 H 0.772535 0.202988 0.484754 0.117 Uiso 1 1 calc R . . . .
C81 C 0.7088(6) 0.1685(6) 0.5143(4) 0.104(3) Uani 1 1 d . . . . .
H81 H 0.735777 0.137924 0.544686 0.125 Uiso 1 1 calc R . . . .
C82 C 0.6484(6) 0.1720(6) 0.5073(4) 0.109(3) Uani 1 1 d . . . . .
H82 H 0.632617 0.144347 0.531797 0.131 Uiso 1 1 calc R . . . .
C83 C 0.6121(5) 0.2178(7) 0.4629(5) 0.122(3) Uani 1 1 d . . . . .
H83 H 0.569795 0.220263 0.456386 0.146 Uiso 1 1 calc R . . . .
C91 C 0.4605(4) 0.3382(5) 0.3684(3) 0.065(2) Uani 1 1 d . . . . .
H91 H 0.433536 0.354255 0.386444 0.079 Uiso 1 1 calc R . . . .
C92 C 0.5172(4) 0.3707(5) 0.3761(3) 0.0669(19) Uani 1 1 d . . . . .
C93 C 0.4524(4) 0.2776(5) 0.3290(3) 0.0608(18) Uani 1 1 d . . . . .
C94 C 0.5527(4) 0.4376(5) 0.4163(3) 0.071(2) Uani 1 1 d . . . . .
C95 C 0.5459(4) 0.4410(6) 0.4652(4) 0.096(3) Uani 1 1 d . . . . .
H95 H 0.518975 0.403171 0.474137 0.116 Uiso 1 1 calc R . . . .
C96 C 0.5805(5) 0.5028(7) 0.5016(3) 0.105(3) Uani 1 1 d . . . . .
H96 H 0.576543 0.509762 0.536169 0.126 Uiso 1 1 calc R . . . .
C97 C 0.6197(4) 0.5528(5) 0.4875(4) 0.093(2) Uani 1 1 d . . . . .
H97 H 0.644270 0.594058 0.512733 0.111 Uiso 1 1 calc R . . . .
C98 C 0.6246(4) 0.5449(5) 0.4372(3) 0.078(2) Uani 1 1 d . . . . .
C99A C 0.6680(4) 0.5954(6) 0.4208(4) 0.088(2) Uani 1 1 d . . . . .
C11A C 0.7341(6) 0.7115(8) 0.4315(5) 0.147(5) Uani 1 1 d . . . . .
H11B H 0.752610 0.762763 0.450400 0.177 Uiso 1 1 calc R . . . .
C12A C 0.7482(5) 0.6855(7) 0.3895(5) 0.129(4) Uani 1 1 d . . . . .
H12A H 0.775826 0.716820 0.377356 0.155 Uiso 1 1 calc R . . . .
N34A N 0.6827(4) 0.5673(5) 0.3799(3) 0.127(3) Uani 1 1 d . . . . .
C10B C 0.6954(5) 0.6690(6) 0.4480(4) 0.116(3) Uani 1 1 d . . . . .
H10B H 0.686428 0.689101 0.478573 0.140 Uiso 1 1 calc R . . . .
C104 C 0.4048(4) 0.2173(5) 0.3000(3) 0.0626(19) Uani 1 1 d . . . . .
C105 C 0.3491(4) 0.2078(5) 0.3047(3) 0.077(2) Uani 1 1 d . . . . .
H105 H 0.337131 0.243929 0.328583 0.092 Uiso 1 1 calc R . . . .
C106 C 0.3114(4) 0.1456(6) 0.2745(4) 0.087(2) Uani 1 1 d . . . . .
H106 H 0.272126 0.138576 0.276282 0.104 Uiso 1 1 calc R . . . .
C107 C 0.3301(4) 0.0919(5) 0.2407(3) 0.079(2) Uani 1 1 d . . . . .
H107 H 0.303752 0.048053 0.219597 0.095 Uiso 1 1 calc R . . . .
C108 C 0.3862(4) 0.1025(5) 0.2383(3) 0.069(2) Uani 1 1 d . . . . .
C109 C 0.4170(5) 0.0531(5) 0.2082(3) 0.075(2) Uani 1 1 d . . . . .
C110 C 0.3898(4) -0.0118(6) 0.1726(4) 0.092(3) Uani 1 1 d . . . . .
H110 H 0.348942 -0.028180 0.166017 0.111 Uiso 1 1 calc R . . . .
C111 C 0.4229(6) -0.0517(6) 0.1474(4) 0.109(3) Uani 1 1 d . . . . .
H111 H 0.404732 -0.096037 0.121500 0.131 Uiso 1 1 calc R . . . .
C112 C 0.4828(5) -0.0302(6) 0.1581(4) 0.105(3) Uani 1 1 d . . . . .
H112 H 0.506716 -0.060125 0.141181 0.126 Uiso 1 1 calc R . . . .
C113 C 0.5062(4) 0.0360(5) 0.1940(3) 0.082(2) Uani 1 1 d . . . . .
H113 H 0.547191 0.052536 0.201392 0.098 Uiso 1 1 calc R . . . .
B1 B 0.5422(6) 0.8016(8) 0.0822(5) 0.095(3) Uani 1 1 d . . . . .
F11 F 0.4915(3) 0.7995(3) 0.0948(3) 0.139(2) Uani 1 1 d . . . . .
F12 F 0.5268(5) 0.7975(5) 0.0293(3) 0.255(6) Uani 1 1 d . . . . .
F13 F 0.5791(2) 0.7328(3) 0.1057(2) 0.1120(15) Uani 1 1 d . . . . .
F14 F 0.5705(3) 0.8761(4) 0.1049(3) 0.157(3) Uani 1 1 d . . . . .
B2 B 0.7898(6) 0.9146(9) 0.3680(5) 0.098(3) Uani 1 1 d . . . . .
F21 F 0.7483(2) 0.9128(3) 0.39191(19) 0.1064(15) Uani 1 1 d . . . . .
F22 F 0.8403(4) 0.8734(5) 0.3960(4) 0.211(4) Uani 1 1 d . . . . .
F23 F 0.7681(4) 0.8772(5) 0.3193(3) 0.205(4) Uani 1 1 d . . . . .
F24 F 0.8069(2) 0.9969(4) 0.3641(2) 0.1158(16) Uani 1 1 d . . . . .
B3 B 0.2145(5) 0.9295(6) 0.1321(4) 0.075(3) Uani 1 1 d . . . . .
F31 F 0.1673(3) 0.8778(4) 0.11742(19) 0.137(2) Uani 1 1 d . . . . .
F32 F 0.25130(19) 0.9130(3) 0.18407(18) 0.0925(13) Uani 1 1 d . . . . .
F33 F 0.2458(2) 0.9243(3) 0.09752(17) 0.0900(13) Uani 1 1 d . . . . .
F34 F 0.1938(2) 1.0137(4) 0.1313(2) 0.1206(17) Uani 1 1 d . . . . .
B0AA B 0.5534(6) 0.8038(10) 0.5139(5) 0.108(4) Uani 1 1 d . . . . .
F5 F 0.4987(5) 0.8489(7) 0.4803(4) 0.229(4) Uani 1 1 d . . . . .
F6 F 0.5272(4) 0.7295(4) 0.5107(2) 0.161(3) Uani 1 1 d . . . . .
F1 F 0.5705(3) 0.8406(4) 0.5610(2) 0.151(2) Uani 1 1 d . . . . .
F2 F 0.5865(3) 0.8140(4) 0.4834(2) 0.152(2) Uani 1 1 d . . . . .
C0AA C 0.7215(6) 0.6128(9) 0.3654(5) 0.151(5) Uani 1 1 d . . . . .
H0AA H 0.731334 0.592231 0.335432 0.181 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6097(6) 0.4091(8) 0.3612(5) 0.084(7) Uani 0.090(4) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.932(6) . ?
Fe1 N3 1.868(6) . ?
Fe1 N4 1.936(6) . ?
Fe1 N32 1.948(6) . ?
Fe1 N35 1.865(6) . ?
Fe1 N36 1.918(6) . ?
Fe2 N12 1.945(5) . ?
Fe2 N15 1.881(5) . ?
Fe2 N16 1.948(6) . ?
Fe2 N21 1.946(6) . ?
Fe2 N23 1.875(5) . ?
Fe2 N24 1.936(6) . ?
N1 N2 1.327(7) . ?
N1 C2 1.354(8) . ?
N2 H2 0.8800 . ?
N2 C3 1.329(8) . ?
N3 C4 1.353(9) . ?
N3 C8 1.352(9) . ?
N4 C9 1.358(10) . ?
N4 C13 1.327(9) . ?
N5 C14 1.342(9) . ?
N5 C18 1.335(8) . ?
N6 C19 1.328(8) . ?
N6 C23 1.347(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.332(7) . ?
N11 C32 1.339(8) . ?
N12 C33 1.349(8) . ?
N13 C34 1.328(8) . ?
N13 C38 1.348(9) . ?
N14 C39 1.321(10) . ?
N14 C43 1.328(10) . ?
N15 C44 1.353(8) . ?
N15 C48 1.313(8) . ?
N16 C49 1.349(9) . ?
N16 C53 1.344(9) . ?
N21 N22 1.338(7) . ?
N21 C62 1.345(8) . ?
N22 C63 1.327(8) . ?
N22 Fe3 1.959(13) . ?
N23 C64 1.341(8) . ?
N23 C68 1.326(9) . ?
N24 C69 1.345(9) . ?
N24 C73 1.353(8) . ?
N25 C74 1.339(9) . ?
N25 C78 1.356(10) . ?
N25 Fe3 1.755(14) . ?
N26 C79 1.331(11) . ?
N26 C83 1.311(11) . ?
N31 N32 1.329(7) . ?
N31 C92 1.313(8) . ?
N31 Fe3 1.931(15) . ?
N32 C93 1.342(8) . ?
N33 C94 1.319(8) . ?
N33 C98 1.341(9) . ?
N33 Fe3 1.753(14) . ?
N35 C104 1.352(8) . ?
N35 C108 1.352(9) . ?
N36 C109 1.351(9) . ?
N36 C113 1.310(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(10) . ?
C1 C3 1.352(10) . ?
C2 C4 1.436(11) . ?
C3 C14 1.460(10) . ?
C4 C5 1.384(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.350(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.355(11) . ?
C8 C9 1.450(11) . ?
C9 C10 1.368(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(12) . ?
C11 H11A 0.9500 . ?
C11 C12 1.362(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.353(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.340(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(9) . ?
C18 C19 1.482(10) . ?
C19 C20 1.367(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.354(10) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.349(9) . ?
C31 C33 1.356(9) . ?
C32 C34 1.443(10) . ?
C33 C44 1.447(9) . ?
C34 C35 1.394(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.338(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.360(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(10) . ?
C38 C39 1.458(11) . ?
C39 C40 1.349(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.338(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.357(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.357(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.364(10) . ?
C48 C49 1.454(10) . ?
C49 C50 1.376(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.351(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.361(10) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.363(10) . ?
C61 C63 1.369(10) . ?
C62 C64 1.442(10) . ?
C63 C74 1.447(11) . ?
C63 Fe3 2.485(15) . ?
C64 C65 1.386(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.355(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.364(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.375(9) . ?
C68 C69 1.468(10) . ?
C69 C70 1.341(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.375(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.366(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.353(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.390(11) . ?
C74 Fe3 2.389(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.398(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.359(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.366(12) . ?
C78 C79 1.455(12) . ?
C79 C80 1.384(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.332(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.368(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.371(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.372(9) . ?
C91 C93 1.353(9) . ?
C92 C94 1.497(10) . ?
C92 Fe3 2.418(16) . ?
C93 C104 1.445(10) . ?
C94 C95 1.348(10) . ?
C94 Fe3 2.338(14) . ?
C95 H95 0.9500 . ?
C95 C96 1.387(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.352(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.370(10) . ?
C98 C99A 1.464(11) . ?
C99A N34A 1.312(10) . ?
C99A C10B 1.370(11) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.321(13) . ?
C11A C10B 1.315(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.325(12) . ?
N34A C0AA 1.311(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.369(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.353(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.391(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.356(10) . ?
C108 C109 1.460(10) . ?
C109 C110 1.361(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.337(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.377(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.363(11) . ?
C113 H113 0.9500 . ?
B1 F11 1.348(11) . ?
B1 F12 1.309(12) . ?
B1 F13 1.368(12) . ?
B1 F14 1.352(12) . ?
B2 F21 1.336(12) . ?
B2 F22 1.317(14) . ?
B2 F23 1.327(12) . ?
B2 F24 1.342(12) . ?
B3 F31 1.309(10) . ?
B3 F32 1.356(11) . ?
B3 F33 1.361(9) . ?
B3 F34 1.379(10) . ?
B0AA F5 1.455(15) . ?
B0AA F6 1.286(12) . ?
B0AA F1 1.289(12) . ?
B0AA F2 1.309(12) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 160.2(3) . . ?
N1 Fe1 N32 94.5(2) . . ?
N3 Fe1 N1 79.6(3) . . ?
N3 Fe1 N4 80.6(3) . . ?
N3 Fe1 N32 102.8(3) . . ?
N3 Fe1 N36 96.8(3) . . ?
N4 Fe1 N32 90.2(2) . . ?
N35 Fe1 N1 103.8(3) . . ?
N35 Fe1 N3 175.7(3) . . ?
N35 Fe1 N4 96.0(3) . . ?
N35 Fe1 N32 79.7(3) . . ?
N35 Fe1 N36 80.8(3) . . ?
N36 Fe1 N1 88.5(2) . . ?
N36 Fe1 N4 93.6(2) . . ?
N36 Fe1 N32 160.4(3) . . ?
N12 Fe2 N16 161.0(3) . . ?
N12 Fe2 N21 95.2(2) . . ?
N15 Fe2 N12 80.4(3) . . ?
N15 Fe2 N16 80.6(3) . . ?
N15 Fe2 N21 101.8(2) . . ?
N15 Fe2 N24 97.3(2) . . ?
N21 Fe2 N16 89.6(2) . . ?
N23 Fe2 N12 101.5(2) . . ?
N23 Fe2 N15 177.4(3) . . ?
N23 Fe2 N16 97.4(2) . . ?
N23 Fe2 N21 79.8(3) . . ?
N23 Fe2 N24 81.0(3) . . ?
N24 Fe2 N12 88.6(2) . . ?
N24 Fe2 N16 92.9(2) . . ?
N24 Fe2 N21 160.8(3) . . ?
N2 N1 Fe1 137.7(5) . . ?
N2 N1 C2 105.6(5) . . ?
C2 N1 Fe1 116.3(5) . . ?
N1 N2 H2 124.3 . . ?
N1 N2 C3 111.5(6) . . ?
C3 N2 H2 124.3 . . ?
C4 N3 Fe1 120.7(6) . . ?
C8 N3 Fe1 120.1(6) . . ?
C8 N3 C4 118.8(7) . . ?
C9 N4 Fe1 115.3(6) . . ?
C13 N4 Fe1 126.6(6) . . ?
C13 N4 C9 118.2(7) . . ?
C18 N5 C14 118.5(6) . . ?
C19 N6 C23 117.1(7) . . ?
N12 N11 H11 124.0 . . ?
N12 N11 C32 112.0(5) . . ?
C32 N11 H11 124.0 . . ?
N11 N12 Fe2 140.7(4) . . ?
N11 N12 C33 103.6(5) . . ?
C33 N12 Fe2 115.1(5) . . ?
C34 N13 C38 118.8(7) . . ?
C39 N14 C43 117.8(7) . . ?
C44 N15 Fe2 119.5(5) . . ?
C48 N15 Fe2 119.8(5) . . ?
C48 N15 C44 120.3(6) . . ?
C49 N16 Fe2 114.4(5) . . ?
C53 N16 Fe2 126.6(5) . . ?
C53 N16 C49 119.0(6) . . ?
N22 N21 Fe2 139.2(5) . . ?
N22 N21 C62 105.6(5) . . ?
C62 N21 Fe2 115.0(5) . . ?
N21 N22 Fe3 149.8(6) . . ?
C63 N22 N21 110.3(5) . . ?
C63 N22 Fe3 96.3(6) . . ?
C64 N23 Fe2 120.8(5) . . ?
C68 N23 Fe2 119.3(5) . . ?
C68 N23 C64 119.8(6) . . ?
C69 N24 Fe2 115.3(5) . . ?
C69 N24 C73 118.1(6) . . ?
C73 N24 Fe2 126.6(5) . . ?
C74 N25 C78 118.4(8) . . ?
C74 N25 Fe3 100.2(7) . . ?
C78 N25 Fe3 129.5(7) . . ?
C83 N26 C79 119.1(9) . . ?
N32 N31 Fe3 155.8(6) . . ?
C92 N31 N32 108.4(6) . . ?
C92 N31 Fe3 94.4(6) . . ?
N31 N32 Fe1 136.7(6) . . ?
N31 N32 C93 107.1(5) . . ?
C93 N32 Fe1 115.5(6) . . ?
C94 N33 C98 118.4(7) . . ?
C94 N33 Fe3 98.1(7) . . ?
C98 N33 Fe3 131.0(7) . . ?
C104 N35 Fe1 120.3(6) . . ?
C104 N35 C108 118.9(6) . . ?
C108 N35 Fe1 120.2(5) . . ?
C109 N36 Fe1 115.9(5) . . ?
C113 N36 Fe1 126.7(6) . . ?
C113 N36 C109 117.4(7) . . ?
C2 C1 H1 127.7 . . ?
C3 C1 H1 127.7 . . ?
C3 C1 C2 104.7(7) . . ?
N1 C2 C1 109.4(7) . . ?
N1 C2 C4 113.3(7) . . ?
C1 C2 C4 137.3(8) . . ?
N2 C3 C1 108.7(7) . . ?
N2 C3 C14 120.8(8) . . ?
C1 C3 C14 130.5(8) . . ?
N3 C4 C2 109.9(7) . . ?
N3 C4 C5 121.2(8) . . ?
C5 C4 C2 128.9(8) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(8) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(8) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(8) . . ?
C8 C7 H7 120.0 . . ?
N3 C8 C7 121.2(8) . . ?
N3 C8 C9 110.1(8) . . ?
C7 C8 C9 128.8(9) . . ?
N4 C9 C8 113.8(8) . . ?
N4 C9 C10 121.5(8) . . ?
C10 C9 C8 124.7(9) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(9) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 C10 121.1(9) . . ?
C12 C11 H11A 119.4 . . ?
C11 C12 H12 121.7 . . ?
C11 C12 C13 116.7(9) . . ?
C13 C12 H12 121.7 . . ?
N4 C13 C12 123.5(9) . . ?
N4 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N5 C14 C3 116.8(6) . . ?
N5 C14 C15 122.1(7) . . ?
C15 C14 C3 121.0(8) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(7) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(7) . . ?
C18 C17 H17 120.2 . . ?
N5 C18 C17 120.9(7) . . ?
N5 C18 C19 116.4(6) . . ?
C17 C18 C19 122.6(7) . . ?
N6 C19 C18 115.7(7) . . ?
N6 C19 C20 122.0(7) . . ?
C20 C19 C18 122.3(7) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(7) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(8) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 122.1 . . ?
C23 C22 C21 115.8(8) . . ?
C23 C22 H22 122.1 . . ?
N6 C23 C22 125.1(8) . . ?
N6 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
C32 C31 H31 127.2 . . ?
C32 C31 C33 105.6(6) . . ?
C33 C31 H31 127.2 . . ?
N11 C32 C31 107.1(6) . . ?
N11 C32 C34 120.3(7) . . ?
C31 C32 C34 132.5(8) . . ?
N12 C33 C31 111.6(6) . . ?
N12 C33 C44 114.1(6) . . ?
C31 C33 C44 134.3(7) . . ?
N13 C34 C32 118.0(7) . . ?
N13 C34 C35 122.1(7) . . ?
C35 C34 C32 119.9(8) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(7) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 121.3 . . ?
C35 C36 C37 117.4(8) . . ?
C37 C36 H36 121.3 . . ?
C36 C37 H37 118.8 . . ?
C36 C37 C38 122.4(7) . . ?
C38 C37 H37 118.8 . . ?
N13 C38 C37 119.1(7) . . ?
N13 C38 C39 116.4(8) . . ?
C37 C38 C39 124.5(8) . . ?
N14 C39 C38 117.2(8) . . ?
N14 C39 C40 121.8(8) . . ?
C40 C39 C38 120.9(9) . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.7(8) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(8) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 121.7 . . ?
C41 C42 C43 116.6(8) . . ?
C43 C42 H42 121.7 . . ?
N14 C43 C42 124.6(9) . . ?
N14 C43 H43 117.7 . . ?
C42 C43 H43 117.7 . . ?
N15 C44 C33 110.4(6) . . ?
N15 C44 C45 120.7(7) . . ?
C45 C44 C33 128.9(7) . . ?
C44 C45 H45 120.8 . . ?
C44 C45 C46 118.4(7) . . ?
C46 C45 H45 120.8 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.5(7) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
N15 C48 C47 121.4(7) . . ?
N15 C48 C49 111.2(7) . . ?
C47 C48 C49 127.3(8) . . ?
N16 C49 C48 113.8(7) . . ?
N16 C49 C50 120.6(7) . . ?
C50 C49 C48 125.5(8) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(8) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.6 . . ?
C50 C51 C52 118.8(8) . . ?
C52 C51 H51 120.6 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.5(8) . . ?
C53 C52 H52 120.2 . . ?
N16 C53 C52 121.7(7) . . ?
N16 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C62 C61 H61 127.8 . . ?
C62 C61 C63 104.5(7) . . ?
C63 C61 H61 127.8 . . ?
N21 C62 C61 110.9(6) . . ?
N21 C62 C64 114.6(7) . . ?
C61 C62 C64 134.5(7) . . ?
N22 C63 C61 108.7(7) . . ?
N22 C63 C74 119.7(7) . . ?
N22 C63 Fe3 51.6(5) . . ?
C61 C63 C74 131.4(8) . . ?
C61 C63 Fe3 155.1(7) . . ?
C74 C63 Fe3 69.1(5) . . ?
N23 C64 C62 109.5(6) . . ?
N23 C64 C65 120.0(7) . . ?
C65 C64 C62 130.5(7) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 C64 118.9(7) . . ?
C66 C65 H65 120.6 . . ?
C65 C66 H66 119.1 . . ?
C65 C66 C67 121.7(7) . . ?
C67 C66 H66 119.1 . . ?
C66 C67 H67 121.7 . . ?
C66 C67 C68 116.6(7) . . ?
C68 C67 H67 121.7 . . ?
N23 C68 C67 123.0(7) . . ?
N23 C68 C69 111.3(6) . . ?
C67 C68 C69 125.7(8) . . ?
N24 C69 C68 113.0(7) . . ?
C70 C69 N24 121.9(7) . . ?
C70 C69 C68 125.1(8) . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.8(8) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 120.4 . . ?
C72 C71 C70 119.1(8) . . ?
C72 C71 H71 120.4 . . ?
C71 C72 H72 120.5 . . ?
C73 C72 C71 119.0(8) . . ?
C73 C72 H72 120.5 . . ?
N24 C73 C72 122.2(7) . . ?
N24 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
N25 C74 C63 117.5(7) . . ?
N25 C74 C75 122.5(8) . . ?
N25 C74 Fe3 46.3(5) . . ?
C63 C74 Fe3 76.4(6) . . ?
C75 C74 C63 120.0(9) . . ?
C75 C74 Fe3 153.8(7) . . ?
C74 C75 H75 121.0 . . ?
C74 C75 C76 118.1(9) . . ?
C76 C75 H75 121.0 . . ?
C75 C76 H76 120.7 . . ?
C77 C76 C75 118.6(9) . . ?
C77 C76 H76 120.7 . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 120.9(9) . . ?
C78 C77 H77 119.5 . . ?
N25 C78 C77 121.4(10) . . ?
N25 C78 C79 115.6(9) . . ?
C77 C78 C79 123.0(9) . . ?
N26 C79 C78 116.9(9) . . ?
N26 C79 C80 120.5(10) . . ?
C80 C79 C78 122.6(11) . . ?
C79 C80 H80 120.6 . . ?
C81 C80 C79 118.8(10) . . ?
C81 C80 H80 120.6 . . ?
C80 C81 H81 119.2 . . ?
C80 C81 C82 121.7(9) . . ?
C82 C81 H81 119.2 . . ?
C81 C82 H82 121.9 . . ?
C81 C82 C83 116.1(10) . . ?
C83 C82 H82 121.9 . . ?
N26 C83 C82 123.6(10) . . ?
N26 C83 H83 118.2 . . ?
C82 C83 H83 118.2 . . ?
C92 C91 H91 128.4 . . ?
C93 C91 H91 128.4 . . ?
C93 C91 C92 103.3(6) . . ?
N31 C92 C91 110.6(6) . . ?
N31 C92 C94 120.7(8) . . ?
N31 C92 Fe3 52.8(5) . . ?
C91 C92 C94 128.6(8) . . ?
C91 C92 Fe3 161.8(7) . . ?
C94 C92 Fe3 68.8(5) . . ?
N32 C93 C91 110.6(7) . . ?
N32 C93 C104 113.6(7) . . ?
C91 C93 C104 135.8(8) . . ?
N33 C94 C92 116.6(7) . . ?
N33 C94 C95 125.1(7) . . ?
N33 C94 Fe3 47.9(5) . . ?
C92 C94 Fe3 74.6(6) . . ?
C95 C94 C92 118.2(8) . . ?
C95 C94 Fe3 152.1(7) . . ?
C94 C95 H95 121.8 . . ?
C94 C95 C96 116.4(8) . . ?
C96 C95 H95 121.8 . . ?
C95 C96 H96 120.3 . . ?
C97 C96 C95 119.3(8) . . ?
C97 C96 H96 120.3 . . ?
C96 C97 H97 119.6 . . ?
C96 C97 C98 120.8(8) . . ?
C98 C97 H97 119.6 . . ?
N33 C98 C97 119.8(8) . . ?
N33 C98 C99A 117.3(7) . . ?
C97 C98 C99A 122.8(8) . . ?
N34A C99A C98 118.7(9) . . ?
N34A C99A C10B 119.1(8) . . ?
C10B C99A C98 122.1(9) . . ?
C12A C11A H11B 118.8 . . ?
C10B C11A H11B 118.8 . . ?
C10B C11A C12A 122.3(10) . . ?
C11A C12A H12A 122.1 . . ?
C11A C12A C0AA 115.8(10) . . ?
C0AA C12A H12A 122.1 . . ?
C0AA N34A C99A 118.4(8) . . ?
C99A C10B H10B 120.3 . . ?
C11A C10B C99A 119.4(9) . . ?
C11A C10B H10B 120.3 . . ?
N35 C104 C93 110.0(7) . . ?
N35 C104 C105 122.4(7) . . ?
C105 C104 C93 127.6(8) . . ?
C104 C105 H105 120.9 . . ?
C106 C105 C104 118.1(7) . . ?
C106 C105 H105 120.9 . . ?
C105 C106 H106 119.9 . . ?
C105 C106 C107 120.2(8) . . ?
C107 C106 H106 119.9 . . ?
C106 C107 H107 120.2 . . ?
C108 C107 C106 119.5(7) . . ?
C108 C107 H107 120.2 . . ?
N35 C108 C107 120.7(7) . . ?
N35 C108 C109 109.3(8) . . ?
C107 C108 C109 130.0(9) . . ?
N36 C109 C108 113.6(8) . . ?
N36 C109 C110 123.1(8) . . ?
C110 C109 C108 123.3(9) . . ?
C109 C110 H110 121.3 . . ?
C111 C110 C109 117.4(9) . . ?
C111 C110 H110 121.3 . . ?
C110 C111 H111 119.2 . . ?
C110 C111 C112 121.6(9) . . ?
C112 C111 H111 119.2 . . ?
C111 C112 H112 121.5 . . ?
C113 C112 C111 117.0(8) . . ?
C113 C112 H112 121.5 . . ?
N36 C113 C112 123.5(8) . . ?
N36 C113 H113 118.3 . . ?
C112 C113 H113 118.3 . . ?
F11 B1 F13 110.4(9) . . ?
F11 B1 F14 104.7(8) . . ?
F12 B1 F11 108.8(11) . . ?
F12 B1 F13 109.6(8) . . ?
F12 B1 F14 114.6(11) . . ?
F14 B1 F13 108.6(10) . . ?
F21 B2 F24 110.2(10) . . ?
F22 B2 F21 113.2(10) . . ?
F22 B2 F23 107.1(11) . . ?
F22 B2 F24 105.0(9) . . ?
F23 B2 F21 110.3(9) . . ?
F23 B2 F24 111.0(10) . . ?
F31 B3 F32 111.0(7) . . ?
F31 B3 F33 111.9(8) . . ?
F31 B3 F34 107.7(9) . . ?
F32 B3 F33 110.9(8) . . ?
F32 B3 F34 106.7(7) . . ?
F33 B3 F34 108.4(6) . . ?
F6 B0AA F5 94.7(10) . . ?
F6 B0AA F1 115.5(10) . . ?
F6 B0AA F2 116.2(10) . . ?
F1 B0AA F5 106.4(11) . . ?
F1 B0AA F2 119.0(10) . . ?
F2 B0AA F5 99.5(10) . . ?
C12A C0AA H0AA 117.5 . . ?
N34A C0AA C12A 124.9(9) . . ?
N34A C0AA H0AA 117.5 . . ?
N25 Fe3 N22 97.7(6) . . ?
N25 Fe3 N31 102.6(7) . . ?
N31 Fe3 N22 101.8(6) . . ?
N33 Fe3 N22 102.9(7) . . ?
N33 Fe3 N25 144.8(9) . . ?
N33 Fe3 N31 100.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -170.6(5) . . . . ?
Fe1 N1 C2 C1 173.2(4) . . . . ?
Fe1 N1 C2 C4 -4.6(7) . . . . ?
Fe1 N3 C4 C2 2.0(8) . . . . ?
Fe1 N3 C4 C5 -177.3(5) . . . . ?
Fe1 N3 C8 C7 175.9(6) . . . . ?
Fe1 N3 C8 C9 -3.2(8) . . . . ?
Fe1 N4 C9 C8 1.0(8) . . . . ?
Fe1 N4 C9 C10 -179.2(6) . . . . ?
Fe1 N4 C13 C12 179.2(6) . . . . ?
Fe1 N32 C93 C91 170.1(4) . . . . ?
Fe1 N32 C93 C104 -8.6(7) . . . . ?
Fe1 N35 C104 C93 4.7(7) . . . . ?
Fe1 N35 C104 C105 -173.5(5) . . . . ?
Fe1 N35 C108 C107 174.9(5) . . . . ?
Fe1 N35 C108 C109 -4.7(7) . . . . ?
Fe1 N36 C109 C108 -2.9(8) . . . . ?
Fe1 N36 C109 C110 177.0(6) . . . . ?
Fe1 N36 C113 C112 -177.3(6) . . . . ?
Fe2 N12 C33 C31 172.6(4) . . . . ?
Fe2 N12 C33 C44 -6.1(7) . . . . ?
Fe2 N15 C44 C33 3.6(7) . . . . ?
Fe2 N15 C44 C45 -175.7(5) . . . . ?
Fe2 N15 C48 C47 175.6(5) . . . . ?
Fe2 N15 C48 C49 -3.7(8) . . . . ?
Fe2 N16 C49 C48 -4.7(8) . . . . ?
Fe2 N16 C49 C50 178.8(6) . . . . ?
Fe2 N16 C53 C52 -177.7(6) . . . . ?
Fe2 N21 N22 C63 -171.3(5) . . . . ?
Fe2 N21 N22 Fe3 38.5(15) . . . . ?
Fe2 N21 C62 C61 173.8(5) . . . . ?
Fe2 N21 C62 C64 -5.7(7) . . . . ?
Fe2 N23 C64 C62 2.7(7) . . . . ?
Fe2 N23 C64 C65 -178.6(5) . . . . ?
Fe2 N23 C68 C67 179.3(5) . . . . ?
Fe2 N23 C68 C69 -0.4(7) . . . . ?
Fe2 N24 C69 C68 -1.8(7) . . . . ?
Fe2 N24 C69 C70 178.8(5) . . . . ?
Fe2 N24 C73 C72 -177.8(5) . . . . ?
N1 Fe1 N3 C4 -3.5(5) . . . . ?
N1 Fe1 N3 C8 -176.7(5) . . . . ?
N1 Fe1 N35 C104 -99.6(5) . . . . ?
N1 Fe1 N35 C108 88.8(5) . . . . ?
N1 N2 C3 C1 -2.3(8) . . . . ?
N1 N2 C3 C14 178.7(6) . . . . ?
N1 C2 C4 N3 1.8(8) . . . . ?
N1 C2 C4 C5 -179.1(7) . . . . ?
N2 N1 C2 C1 -1.5(7) . . . . ?
N2 N1 C2 C4 -179.3(5) . . . . ?
N2 C3 C14 N5 37.1(9) . . . . ?
N2 C3 C14 C15 -137.5(7) . . . . ?
N3 C4 C5 C6 3.3(11) . . . . ?
N3 C8 C9 N4 1.3(9) . . . . ?
N3 C8 C9 C10 -178.5(7) . . . . ?
N4 Fe1 N3 C4 176.2(5) . . . . ?
N4 Fe1 N3 C8 3.0(5) . . . . ?
N4 Fe1 N35 C104 81.6(5) . . . . ?
N4 Fe1 N35 C108 -90.0(5) . . . . ?
N4 C9 C10 C11 -0.1(12) . . . . ?
N5 C14 C15 C16 1.3(11) . . . . ?
N5 C18 C19 N6 -17.5(9) . . . . ?
N5 C18 C19 C20 164.5(6) . . . . ?
N6 C19 C20 C21 -2.1(11) . . . . ?
N11 N12 C33 C31 -0.6(7) . . . . ?
N11 N12 C33 C44 -179.3(5) . . . . ?
N11 C32 C34 N13 31.0(9) . . . . ?
N11 C32 C34 C35 -149.2(6) . . . . ?
N12 Fe2 N15 C44 -5.4(5) . . . . ?
N12 Fe2 N15 C48 -178.0(5) . . . . ?
N12 Fe2 N23 C64 -97.8(5) . . . . ?
N12 Fe2 N23 C68 86.2(5) . . . . ?
N12 N11 C32 C31 -1.2(7) . . . . ?
N12 N11 C32 C34 178.8(6) . . . . ?
N12 C33 C44 N15 1.8(8) . . . . ?
N12 C33 C44 C45 -179.0(7) . . . . ?
N13 C34 C35 C36 -0.3(11) . . . . ?
N13 C38 C39 N14 -2.0(10) . . . . ?
N13 C38 C39 C40 -179.6(6) . . . . ?
N14 C39 C40 C41 0.2(12) . . . . ?
N15 C44 C45 C46 2.2(10) . . . . ?
N15 C48 C49 N16 5.3(9) . . . . ?
N15 C48 C49 C50 -178.3(7) . . . . ?
N16 Fe2 N15 C44 173.6(5) . . . . ?
N16 Fe2 N15 C48 1.0(5) . . . . ?
N16 Fe2 N23 C64 83.7(5) . . . . ?
N16 Fe2 N23 C68 -92.3(5) . . . . ?
N16 C49 C50 C51 -2.1(13) . . . . ?
N21 Fe2 N15 C44 -98.8(5) . . . . ?
N21 Fe2 N15 C48 88.6(5) . . . . ?
N21 Fe2 N23 C64 -4.6(5) . . . . ?
N21 Fe2 N23 C68 179.5(5) . . . . ?
N21 N22 C63 C61 -2.9(8) . . . . ?
N21 N22 C63 C74 -178.2(6) . . . . ?
N21 N22 C63 Fe3 -165.4(7) . . . . ?
N21 C62 C64 N23 2.1(8) . . . . ?
N21 C62 C64 C65 -176.4(7) . . . . ?
N22 N21 C62 C61 -2.2(7) . . . . ?
N22 N21 C62 C64 178.3(5) . . . . ?
N22 C63 C74 N25 32.7(10) . . . . ?
N22 C63 C74 C75 -147.2(7) . . . . ?
N22 C63 C74 Fe3 10.7(7) . . . . ?
N23 C64 C65 C66 1.1(10) . . . . ?
N23 C68 C69 N24 1.4(8) . . . . ?
N23 C68 C69 C70 -179.2(7) . . . . ?
N24 Fe2 N15 C44 81.9(5) . . . . ?
N24 Fe2 N15 C48 -90.7(5) . . . . ?
N24 Fe2 N23 C64 175.5(5) . . . . ?
N24 Fe2 N23 C68 -0.5(5) . . . . ?
N24 C69 C70 C71 -1.8(11) . . . . ?
N25 C74 C75 C76 -4.2(12) . . . . ?
N25 C78 C79 N26 0.2(11) . . . . ?
N25 C78 C79 C80 -178.8(7) . . . . ?
N26 C79 C80 C81 0.3(13) . . . . ?
N31 N32 C93 C91 -1.9(7) . . . . ?
N31 N32 C93 C104 179.4(5) . . . . ?
N31 C92 C94 N33 33.6(9) . . . . ?
N31 C92 C94 C95 -143.3(8) . . . . ?
N31 C92 C94 Fe3 9.9(6) . . . . ?
N32 Fe1 N3 C4 -95.8(5) . . . . ?
N32 Fe1 N3 C8 91.0(5) . . . . ?
N32 Fe1 N35 C104 -7.4(5) . . . . ?
N32 Fe1 N35 C108 -179.1(5) . . . . ?
N32 N31 C92 C91 -0.3(7) . . . . ?
N32 N31 C92 C94 176.6(6) . . . . ?
N32 N31 C92 Fe3 -171.9(7) . . . . ?
N32 C93 C104 N35 2.8(8) . . . . ?
N32 C93 C104 C105 -179.1(6) . . . . ?
N33 C94 C95 C96 2.1(13) . . . . ?
N33 C98 C99A N34A -17.0(12) . . . . ?
N33 C98 C99A C10B 165.6(8) . . . . ?
N35 C104 C105 C106 -0.6(10) . . . . ?
N35 C108 C109 N36 4.6(8) . . . . ?
N35 C108 C109 C110 -175.3(7) . . . . ?
N36 Fe1 N3 C4 83.7(5) . . . . ?
N36 Fe1 N3 C8 -89.5(5) . . . . ?
N36 Fe1 N35 C104 174.3(5) . . . . ?
N36 Fe1 N35 C108 2.6(5) . . . . ?
N36 C109 C110 C111 -0.3(12) . . . . ?
C1 C2 C4 N3 -175.2(7) . . . . ?
C1 C2 C4 C5 3.9(14) . . . . ?
C1 C3 C14 N5 -141.6(7) . . . . ?
C1 C3 C14 C15 43.7(11) . . . . ?
C2 N1 N2 C3 2.4(7) . . . . ?
C2 C1 C3 N2 1.3(7) . . . . ?
C2 C1 C3 C14 -179.8(7) . . . . ?
C2 C4 C5 C6 -175.8(7) . . . . ?
C3 C1 C2 N1 0.1(7) . . . . ?
C3 C1 C2 C4 177.2(8) . . . . ?
C3 C14 C15 C16 175.7(7) . . . . ?
C4 N3 C8 C7 2.6(10) . . . . ?
C4 N3 C8 C9 -176.5(6) . . . . ?
C4 C5 C6 C7 -1.1(12) . . . . ?
C5 C6 C7 C8 -0.2(12) . . . . ?
C6 C7 C8 N3 -0.5(12) . . . . ?
C6 C7 C8 C9 178.4(8) . . . . ?
C7 C8 C9 N4 -177.7(7) . . . . ?
C7 C8 C9 C10 2.5(13) . . . . ?
C8 N3 C4 C2 175.2(6) . . . . ?
C8 N3 C4 C5 -4.0(10) . . . . ?
C8 C9 C10 C11 179.7(8) . . . . ?
C9 N4 C13 C12 -0.6(11) . . . . ?
C9 C10 C11 C12 -0.5(14) . . . . ?
C10 C11 C12 C13 0.6(14) . . . . ?
C11 C12 C13 N4 0.0(13) . . . . ?
C13 N4 C9 C8 -179.2(6) . . . . ?
C13 N4 C9 C10 0.6(11) . . . . ?
C14 N5 C18 C17 0.3(9) . . . . ?
C14 N5 C18 C19 178.6(6) . . . . ?
C14 C15 C16 C17 -1.0(11) . . . . ?
C15 C16 C17 C18 0.3(11) . . . . ?
C16 C17 C18 N5 0.0(10) . . . . ?
C16 C17 C18 C19 -178.1(6) . . . . ?
C17 C18 C19 N6 160.7(7) . . . . ?
C17 C18 C19 C20 -17.2(10) . . . . ?
C18 N5 C14 C3 -175.6(6) . . . . ?
C18 N5 C14 C15 -1.0(10) . . . . ?
C18 C19 C20 C21 175.7(7) . . . . ?
C19 N6 C23 C22 0.3(12) . . . . ?
C19 C20 C21 C22 0.2(11) . . . . ?
C20 C21 C22 C23 1.8(12) . . . . ?
C21 C22 C23 N6 -2.1(13) . . . . ?
C23 N6 C19 C18 -176.1(6) . . . . ?
C23 N6 C19 C20 1.8(10) . . . . ?
C31 C32 C34 N13 -148.9(7) . . . . ?
C31 C32 C34 C35 30.8(12) . . . . ?
C31 C33 C44 N15 -176.6(7) . . . . ?
C31 C33 C44 C45 2.7(13) . . . . ?
C32 N11 N12 Fe2 -169.2(5) . . . . ?
C32 N11 N12 C33 1.1(7) . . . . ?
C32 C31 C33 N12 -0.1(8) . . . . ?
C32 C31 C33 C44 178.3(7) . . . . ?
C32 C34 C35 C36 180.0(7) . . . . ?
C33 C31 C32 N11 0.8(8) . . . . ?
C33 C31 C32 C34 -179.2(7) . . . . ?
C33 C44 C45 C46 -176.9(7) . . . . ?
C34 N13 C38 C37 -1.5(9) . . . . ?
C34 N13 C38 C39 176.3(6) . . . . ?
C34 C35 C36 C37 -0.7(11) . . . . ?
C35 C36 C37 C38 0.6(12) . . . . ?
C36 C37 C38 N13 0.5(11) . . . . ?
C36 C37 C38 C39 -177.1(7) . . . . ?
C37 C38 C39 N14 175.7(7) . . . . ?
C37 C38 C39 C40 -1.8(11) . . . . ?
C38 N13 C34 C32 -178.9(6) . . . . ?
C38 N13 C34 C35 1.4(9) . . . . ?
C38 C39 C40 C41 177.6(7) . . . . ?
C39 N14 C43 C42 -0.9(14) . . . . ?
C39 C40 C41 C42 1.1(13) . . . . ?
C40 C41 C42 C43 -2.2(14) . . . . ?
C41 C42 C43 N14 2.1(15) . . . . ?
C43 N14 C39 C38 -177.8(7) . . . . ?
C43 N14 C39 C40 -0.3(12) . . . . ?
C44 N15 C48 C47 3.1(10) . . . . ?
C44 N15 C48 C49 -176.2(6) . . . . ?
C44 C45 C46 C47 -1.2(11) . . . . ?
C45 C46 C47 C48 1.2(11) . . . . ?
C46 C47 C48 N15 -2.1(11) . . . . ?
C46 C47 C48 C49 177.1(7) . . . . ?
C47 C48 C49 N16 -173.9(7) . . . . ?
C47 C48 C49 C50 2.4(13) . . . . ?
C48 N15 C44 C33 176.1(6) . . . . ?
C48 N15 C44 C45 -3.2(10) . . . . ?
C48 C49 C50 C51 -178.1(9) . . . . ?
C49 N16 C53 C52 -1.2(12) . . . . ?
C49 C50 C51 C52 1.4(15) . . . . ?
C50 C51 C52 C53 -0.7(15) . . . . ?
C51 C52 C53 N16 0.6(14) . . . . ?
C53 N16 C49 C48 178.5(7) . . . . ?
C53 N16 C49 C50 1.9(11) . . . . ?
C61 C62 C64 N23 -177.2(7) . . . . ?
C61 C62 C64 C65 4.3(13) . . . . ?
C61 C63 C74 N25 -141.4(8) . . . . ?
C61 C63 C74 C75 38.6(12) . . . . ?
C61 C63 C74 Fe3 -163.4(9) . . . . ?
C62 N21 N22 C63 3.1(7) . . . . ?
C62 N21 N22 Fe3 -147.1(11) . . . . ?
C62 C61 C63 N22 1.4(8) . . . . ?
C62 C61 C63 C74 176.0(8) . . . . ?
C62 C61 C63 Fe3 35.4(17) . . . . ?
C62 C64 C65 C66 179.5(7) . . . . ?
C63 C61 C62 N21 0.5(8) . . . . ?
C63 C61 C62 C64 179.9(8) . . . . ?
C63 C74 C75 C76 175.7(7) . . . . ?
C64 N23 C68 C67 3.3(9) . . . . ?
C64 N23 C68 C69 -176.3(5) . . . . ?
C64 C65 C66 C67 -0.1(11) . . . . ?
C65 C66 C67 C68 0.5(10) . . . . ?
C66 C67 C68 N23 -2.2(10) . . . . ?
C66 C67 C68 C69 177.4(6) . . . . ?
C67 C68 C69 N24 -178.2(6) . . . . ?
C67 C68 C69 C70 1.2(11) . . . . ?
C68 N23 C64 C62 178.6(6) . . . . ?
C68 N23 C64 C65 -2.7(9) . . . . ?
C68 C69 C70 C71 178.8(7) . . . . ?
C69 N24 C73 C72 -0.8(10) . . . . ?
C69 C70 C71 C72 1.6(12) . . . . ?
C70 C71 C72 C73 -1.0(12) . . . . ?
C71 C72 C73 N24 0.6(11) . . . . ?
C73 N24 C69 C68 -179.1(6) . . . . ?
C73 N24 C69 C70 1.4(10) . . . . ?
C74 N25 C78 C77 -1.7(11) . . . . ?
C74 N25 C78 C79 179.6(7) . . . . ?
C74 N25 Fe3 N22 18.8(7) . . . . ?
C74 N25 Fe3 N31 122.9(6) . . . . ?
C74 N25 Fe3 N33 -106.8(14) . . . . ?
C74 C75 C76 C77 3.4(13) . . . . ?
C75 C76 C77 C78 -1.9(14) . . . . ?
C76 C77 C78 N25 1.0(13) . . . . ?
C76 C77 C78 C79 179.7(8) . . . . ?
C77 C78 C79 N26 -178.5(8) . . . . ?
C77 C78 C79 C80 2.5(13) . . . . ?
C78 N25 C74 C63 -176.6(6) . . . . ?
C78 N25 C74 C75 3.3(10) . . . . ?
C78 N25 C74 Fe3 -146.4(9) . . . . ?
C78 N25 Fe3 N22 159.7(8) . . . . ?
C78 N25 Fe3 N31 -96.3(10) . . . . ?
C78 N25 Fe3 N33 34(2) . . . . ?
C78 C79 C80 C81 179.2(8) . . . . ?
C79 N26 C83 C82 2.9(17) . . . . ?
C79 C80 C81 C82 1.1(14) . . . . ?
C80 C81 C82 C83 -0.5(14) . . . . ?
C81 C82 C83 N26 -1.5(16) . . . . ?
C83 N26 C79 C78 178.8(9) . . . . ?
C83 N26 C79 C80 -2.2(15) . . . . ?
C91 C92 C94 N33 -150.1(7) . . . . ?
C91 C92 C94 C95 32.9(11) . . . . ?
C91 C92 C94 Fe3 -173.9(8) . . . . ?
C91 C93 C104 N35 -175.5(7) . . . . ?
C91 C93 C104 C105 2.7(12) . . . . ?
C92 N31 N32 Fe1 -168.0(5) . . . . ?
C92 N31 N32 C93 1.3(7) . . . . ?
C92 C91 C93 N32 1.6(7) . . . . ?
C92 C91 C93 C104 179.9(7) . . . . ?
C92 C94 C95 C96 178.8(7) . . . . ?
C93 C91 C92 N31 -0.8(7) . . . . ?
C93 C91 C92 C94 -177.4(7) . . . . ?
C93 C91 C92 Fe3 21(2) . . . . ?
C93 C104 C105 C106 -178.5(7) . . . . ?
C94 N33 C98 C97 0.3(11) . . . . ?
C94 N33 C98 C99A 177.5(7) . . . . ?
C94 N33 Fe3 N22 126.6(6) . . . . ?
C94 N33 Fe3 N25 -109.0(15) . . . . ?
C94 N33 Fe3 N31 21.7(7) . . . . ?
C94 C95 C96 C97 -2.4(13) . . . . ?
C95 C96 C97 C98 1.7(14) . . . . ?
C96 C97 C98 N33 -0.6(13) . . . . ?
C96 C97 C98 C99A -177.7(8) . . . . ?
C97 C98 C99A N34A 160.2(9) . . . . ?
C97 C98 C99A C10B -17.3(13) . . . . ?
C98 N33 C94 C92 -177.8(6) . . . . ?
C98 N33 C94 C95 -1.1(12) . . . . ?
C98 N33 C94 Fe3 -146.2(9) . . . . ?
C98 N33 Fe3 N22 -93.8(9) . . . . ?
C98 N33 Fe3 N25 30.5(19) . . . . ?
C98 N33 Fe3 N31 161.3(7) . . . . ?
C98 C99A N34A C0AA -179.9(10) . . . . ?
C98 C99A C10B C11A 179.8(10) . . . . ?
C99A N34A C0AA C12A 1(2) . . . . ?
C11A C12A C0AA N34A 1(2) . . . . ?
C12A C11A C10B C99A -1(2) . . . . ?
N34A C99A C10B C11A 2.3(16) . . . . ?
C10B C99A N34A C0AA -2.4(15) . . . . ?
C10B C11A C12A C0AA -1(2) . . . . ?
C104 N35 C108 C107 3.1(9) . . . . ?
C104 N35 C108 C109 -176.4(5) . . . . ?
C104 C105 C106 C107 1.6(11) . . . . ?
C105 C106 C107 C108 -0.2(11) . . . . ?
C106 C107 C108 N35 -2.2(11) . . . . ?
C106 C107 C108 C109 177.3(7) . . . . ?
C107 C108 C109 N36 -174.9(7) . . . . ?
C107 C108 C109 C110 5.2(12) . . . . ?
C108 N35 C104 C93 176.5(5) . . . . ?
C108 N35 C104 C105 -1.8(9) . . . . ?
C108 C109 C110 C111 179.6(8) . . . . ?
C109 N36 C113 C112 0.5(11) . . . . ?
C109 C110 C111 C112 2.0(14) . . . . ?
C110 C111 C112 C113 -2.4(14) . . . . ?
C111 C112 C113 N36 1.1(13) . . . . ?
C113 N36 C109 C108 179.1(6) . . . . ?
C113 N36 C109 C110 -0.9(11) . . . . ?
Fe3 N22 C63 C61 162.5(6) . . . . ?
Fe3 N22 C63 C74 -12.8(8) . . . . ?
Fe3 N25 C74 C63 -30.2(8) . . . . ?
Fe3 N25 C74 C75 149.7(8) . . . . ?
Fe3 N25 C78 C77 -136.7(10) . . . . ?
Fe3 N25 C78 C79 44.6(12) . . . . ?
Fe3 N31 N32 Fe1 32.0(17) . . . . ?
Fe3 N31 N32 C93 -158.6(13) . . . . ?
Fe3 N31 C92 C91 171.6(6) . . . . ?
Fe3 N31 C92 C94 -11.6(7) . . . . ?
Fe3 N33 C94 C92 -31.6(8) . . . . ?
Fe3 N33 C94 C95 145.1(8) . . . . ?
Fe3 N33 C98 C97 -132.8(9) . . . . ?
Fe3 N33 C98 C99A 44.4(11) . . . . ?
Fe3 C63 C74 N25 22.0(6) . . . . ?
Fe3 C63 C74 C75 -157.9(8) . . . . ?
Fe3 C74 C75 C76 52(2) . . . . ?
Fe3 C92 C94 N33 23.8(6) . . . . ?
Fe3 C92 C94 C95 -153.2(8) . . . . ?
Fe3 C94 C95 C96 67.1(17) . . . . ?

_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_tr_2013_fe3_100k_-40ps
_database_code_depnum_ccdc_archive 'CCDC 1942220'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_100k_-40ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_100k_-40ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.325 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_100k_-40ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        276 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_100k_-40ps 
;
PROBLEM: FCF-based   Twin Law ( 1-1 3)[ 3-3 4] Est.d BASF       0.91 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_100k_-40ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_100k_-40ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.81 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_-40ps 
;
PROBLEM: Hirshfeld Test Diff for    N15      --C44      .        7.7 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_100k_-40ps_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.77 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_100k_-40ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_-40ps_2 
;
PROBLEM: Hirshfeld Test Diff for    N24      --C69      .        5.6 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT232_tr_2013_fe3_100k_-40ps 
;
PROBLEM: Hirshfeld Test Diff (M-X)  Fe2      --N21      .        6.0 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_100k_-40ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N25      .       0.21 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_100k_-40ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_100k_-40ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_100k_-40ps 
;
PROBLEM: Large Average Ueq of Residue Including       F11      0.114 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_100k_-40ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01427 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_100k_-40ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    128.154 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 05:27 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H60 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H60 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1965.74
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3994
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3246
_diffrn_reflns_av_unetI/netI     0.3873
_diffrn_reflns_Laue_measured_fraction_full 0.684
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143823
_diffrn_reflns_point_group_measured_fraction_full 0.684
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        23.091
_diffrn_reflns_theta_max         23.091
_diffrn_reflns_theta_min         1.727
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.684
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5301
_reflns_number_total             8537
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0062(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2094
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.061
_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)+(0.1645P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2387
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C31(H31),
  C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43),
 C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C61(H61),
  C65(H65), C66(H66), C67(H67), C70(H70), C71(H71), C72(H72), C73(H73),
 C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83), C91(H91),
  C95(H95), C96(H96), C97(H97), C11A(H11A), C12A(H12A), C10B(H10B), C105(H105),
 C106(H106), C107(H107), C110(H110), C111(H111), C112(H112), C113(H113),
 C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50134(5) 0.17467(8) 0.26898(5) 0.0614(5) Uani 1 1 d . . . . .
Fe2 Fe 0.48510(5) 0.59254(8) 0.23132(5) 0.0589(5) Uani 1 1 d . . . . .
N1 N 0.4948(4) 0.2470(4) 0.2068(3) 0.0613(18) Uani 1 1 d . . . . .
N2 N 0.4498(3) 0.2875(4) 0.1671(3) 0.0596(18) Uani 1 1 d . . . . .
N3 N 0.5809(3) 0.1725(4) 0.2721(3) 0.0663(19) Uani 1 1 d . . . . .
N4 N 0.5363(3) 0.1010(4) 0.3328(3) 0.0629(18) Uani 1 1 d . . . . .
N5 N 0.3894(3) 0.4155(4) 0.0885(3) 0.0579(18) Uani 1 1 d . . . . .
N6 N 0.2948(3) 0.4980(4) 0.1036(3) 0.0671(19) Uani 1 1 d . . . . .
N11 N 0.3924(3) 0.4422(4) 0.1974(3) 0.0536(17) Uani 1 1 d . . . . .
N12 N 0.4269(3) 0.5027(4) 0.2318(3) 0.0541(17) Uani 1 1 d . . . . .
N13 N 0.3253(3) 0.2868(5) 0.1566(3) 0.0610(18) Uani 1 1 d . . . . .
N14 N 0.3588(4) 0.1894(5) 0.0880(3) 0.080(2) Uani 1 1 d . . . . .
N15 N 0.4797(3) 0.6125(4) 0.3002(2) 0.0550(17) Uani 1 1 d . . . . .
N16 N 0.5406(3) 0.6912(4) 0.2543(3) 0.0606(18) Uani 1 1 d . . . . .
N21 N 0.5533(3) 0.5128(4) 0.2482(3) 0.0584(17) Uani 1 1 d . . . . .
N22 N 0.5921(3) 0.4725(4) 0.2925(3) 0.0617(18) Uani 1 1 d . . . . .
N23 N 0.4896(3) 0.5780(4) 0.1624(3) 0.0538(17) Uani 1 1 d . . . . .
N24 N 0.4182(3) 0.6661(4) 0.1890(3) 0.0642(19) Uani 1 1 d . . . . .
N25 N 0.6663(4) 0.3401(5) 0.3587(3) 0.072(2) Uani 1 1 d . . . . .
N26 N 0.6312(5) 0.2588(6) 0.4307(4) 0.107(3) Uani 1 1 d . . . . .
N31 N 0.5398(3) 0.3334(4) 0.3449(3) 0.0592(18) Uani 1 1 d . . . . .
N32 N 0.5007(4) 0.2735(4) 0.3158(3) 0.0594(18) Uani 1 1 d . . . . .
N33 N 0.5903(3) 0.4893(5) 0.4012(3) 0.0640(18) Uani 1 1 d . . . . .
N35 N 0.4216(3) 0.1673(5) 0.2673(3) 0.0588(18) Uani 1 1 d . . . . .
N36 N 0.4721(4) 0.0767(4) 0.2199(3) 0.0661(19) Uani 1 1 d . . . . .
C1 C 0.5311(5) 0.2982(5) 0.1448(4) 0.067(2) Uani 1 1 d . . . . .
H1 H 0.558111 0.311133 0.126259 0.081 Uiso 1 1 calc R . . . .
C2 C 0.5445(4) 0.2560(5) 0.1936(4) 0.060(2) Uani 1 1 d . . . . .
C3 C 0.4704(4) 0.3178(5) 0.1284(4) 0.065(2) Uani 1 1 d . . . . .
C4 C 0.5974(4) 0.2131(5) 0.2332(4) 0.063(2) Uani 1 1 d . . . . .
C5 C 0.6557(5) 0.2081(6) 0.2337(4) 0.074(3) Uani 1 1 d . . . . .
H5 H 0.666561 0.237835 0.206733 0.089 Uiso 1 1 calc R . . . .
C6 C 0.6984(5) 0.1600(6) 0.2731(4) 0.080(3) Uani 1 1 d . . . . .
H6 H 0.738836 0.156017 0.273641 0.097 Uiso 1 1 calc R . . . .
C7 C 0.6816(4) 0.1176(6) 0.3118(4) 0.074(2) Uani 1 1 d . . . . .
H7 H 0.710622 0.083923 0.339187 0.089 Uiso 1 1 calc R . . . .
C8 C 0.6240(4) 0.1237(6) 0.3110(4) 0.068(2) Uani 1 1 d . . . . .
C9 C 0.5959(5) 0.0826(5) 0.3464(4) 0.067(2) Uani 1 1 d . . . . .
C10 C 0.6266(4) 0.0285(6) 0.3902(4) 0.080(3) Uani 1 1 d . . . . .
H10 H 0.668242 0.014941 0.398358 0.096 Uiso 1 1 calc R . . . .
C11 C 0.5954(5) -0.0052(6) 0.4214(4) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.615856 -0.040738 0.452075 0.102 Uiso 1 1 calc R . . . .
C12 C 0.5350(5) 0.0126(6) 0.4082(4) 0.084(3) Uani 1 1 d . . . . .
H12 H 0.512570 -0.011577 0.428571 0.100 Uiso 1 1 calc R . . . .
C13 C 0.5070(4) 0.0678(6) 0.3637(4) 0.074(3) Uani 1 1 d . . . . .
H13 H 0.465401 0.082071 0.355078 0.088 Uiso 1 1 calc R . . . .
C14 C 0.4302(4) 0.3629(6) 0.0806(3) 0.058(2) Uani 1 1 d . . . . .
C15 C 0.4327(4) 0.3474(5) 0.0288(4) 0.068(2) Uani 1 1 d . . . . .
H15 H 0.463019 0.310727 0.024279 0.082 Uiso 1 1 calc R . . . .
C16 C 0.3904(4) 0.3862(6) -0.0147(4) 0.069(2) Uani 1 1 d . . . . .
H16 H 0.390481 0.376061 -0.050343 0.083 Uiso 1 1 calc R . . . .
C17 C 0.3477(4) 0.4400(5) -0.0070(3) 0.060(2) Uani 1 1 d . . . . .
H17 H 0.318207 0.467693 -0.037253 0.072 Uiso 1 1 calc R . . . .
C18 C 0.3477(4) 0.4537(5) 0.0448(4) 0.059(2) Uani 1 1 d . . . . .
C19 C 0.3021(4) 0.5091(6) 0.0556(4) 0.064(2) Uani 1 1 d . . . . .
C20 C 0.2663(4) 0.5658(6) 0.0161(4) 0.066(2) Uani 1 1 d . . . . .
H20 H 0.272742 0.573668 -0.017353 0.079 Uiso 1 1 calc R . . . .
C21 C 0.2214(4) 0.6101(6) 0.0268(4) 0.076(3) Uani 1 1 d . . . . .
H21 H 0.196211 0.649291 0.000405 0.091 Uiso 1 1 calc R . . . .
C22 C 0.2120(4) 0.5986(5) 0.0762(4) 0.069(2) Uani 1 1 d . . . . .
H22 H 0.180518 0.627989 0.083896 0.083 Uiso 1 1 calc R . . . .
C23 C 0.2505(5) 0.5429(6) 0.1124(4) 0.077(3) Uani 1 1 d . . . . .
H23 H 0.245585 0.535318 0.146479 0.093 Uiso 1 1 calc R . . . .
C31 C 0.3620(4) 0.4481(6) 0.2675(3) 0.064(2) Uani 1 1 d . . . . .
H31 H 0.340701 0.437813 0.291620 0.077 Uiso 1 1 calc R . . . .
C32 C 0.3531(4) 0.4088(5) 0.2193(4) 0.060(2) Uani 1 1 d . . . . .
C33 C 0.4083(4) 0.5061(5) 0.2741(3) 0.056(2) Uani 1 1 d . . . . .
C34 C 0.3091(4) 0.3427(6) 0.1887(3) 0.066(3) Uani 1 1 d . . . . .
C35 C 0.2535(5) 0.3394(6) 0.1946(3) 0.069(2) Uani 1 1 d . . . . .
H35 H 0.243762 0.378872 0.218096 0.083 Uiso 1 1 calc R . . . .
C36 C 0.2120(5) 0.2773(6) 0.1656(4) 0.075(3) Uani 1 1 d . . . . .
H36 H 0.173244 0.274300 0.169115 0.090 Uiso 1 1 calc R . . . .
C37 C 0.2263(4) 0.2205(6) 0.1320(4) 0.070(2) Uani 1 1 d . . . . .
H37 H 0.197758 0.178004 0.111975 0.084 Uiso 1 1 calc R . . . .
C38 C 0.2851(4) 0.2259(6) 0.1273(3) 0.068(2) Uani 1 1 d . . . . .
C39 C 0.3046(5) 0.1713(6) 0.0898(3) 0.072(3) Uani 1 1 d . . . . .
C40 C 0.2659(4) 0.1084(6) 0.0581(4) 0.071(2) Uani 1 1 d . . . . .
H40 H 0.227221 0.097365 0.060420 0.085 Uiso 1 1 calc R . . . .
C41 C 0.2868(5) 0.0624(6) 0.0229(4) 0.082(3) Uani 1 1 d . . . . .
H41 H 0.261707 0.019272 -0.000187 0.099 Uiso 1 1 calc R . . . .
C42 C 0.3431(5) 0.0783(6) 0.0208(4) 0.078(3) Uani 1 1 d . . . . .
H42 H 0.358197 0.046426 -0.002692 0.093 Uiso 1 1 calc R . . . .
C43 C 0.3767(5) 0.1424(7) 0.0543(4) 0.090(3) Uani 1 1 d . . . . .
H43 H 0.415816 0.154018 0.053159 0.109 Uiso 1 1 calc R . . . .
C44 C 0.4390(4) 0.5684(5) 0.3159(3) 0.057(2) Uani 1 1 d . . . . .
C45 C 0.4316(4) 0.5865(5) 0.3640(4) 0.064(2) Uani 1 1 d . . . . .
H45 H 0.403173 0.555127 0.375007 0.077 Uiso 1 1 calc R . . . .
C46 C 0.4667(4) 0.6519(6) 0.3963(3) 0.070(2) Uani 1 1 d . . . . .
H46 H 0.462358 0.665322 0.430107 0.084 Uiso 1 1 calc R . . . .
C47 C 0.5078(4) 0.6981(6) 0.3803(4) 0.069(2) Uani 1 1 d . . . . .
H47 H 0.532013 0.742693 0.402646 0.083 Uiso 1 1 calc R . . . .
C48 C 0.5127(4) 0.6780(6) 0.3318(4) 0.064(2) Uani 1 1 d . . . . .
C49 C 0.5508(4) 0.7216(6) 0.3054(4) 0.067(2) Uani 1 1 d . . . . .
C50 C 0.5907(4) 0.7887(6) 0.3284(4) 0.080(3) Uani 1 1 d . . . . .
H50 H 0.595950 0.808939 0.363964 0.096 Uiso 1 1 calc R . . . .
C51 C 0.6224(5) 0.8256(6) 0.2994(4) 0.086(3) Uani 1 1 d . . . . .
H51 H 0.650642 0.871333 0.314287 0.103 Uiso 1 1 calc R . . . .
C52 C 0.6120(5) 0.7944(7) 0.2483(4) 0.090(3) Uani 1 1 d . . . . .
H52 H 0.633251 0.819222 0.227112 0.108 Uiso 1 1 calc R . . . .
C53 C 0.5721(4) 0.7288(6) 0.2270(4) 0.072(2) Uani 1 1 d . . . . .
H53 H 0.566388 0.708895 0.191299 0.087 Uiso 1 1 calc R . . . .
C61 C 0.6243(4) 0.4455(6) 0.2251(4) 0.067(2) Uani 1 1 d . . . . .
H61 H 0.647489 0.424146 0.204664 0.080 Uiso 1 1 calc R . . . .
C62 C 0.5728(4) 0.4947(5) 0.2067(4) 0.060(2) Uani 1 1 d . . . . .
C63 C 0.6352(4) 0.4338(6) 0.2796(4) 0.066(2) Uani 1 1 d . . . . .
C64 C 0.5348(4) 0.5306(5) 0.1560(3) 0.058(2) Uani 1 1 d . . . . .
C65 C 0.5390(4) 0.5207(5) 0.1041(4) 0.067(2) Uani 1 1 d . . . . .
H65 H 0.570105 0.486160 0.099132 0.081 Uiso 1 1 calc R . . . .
C66 C 0.4966(4) 0.5629(6) 0.0608(4) 0.069(2) Uani 1 1 d . . . . .
H66 H 0.498788 0.558199 0.025501 0.083 Uiso 1 1 calc R . . . .
C67 C 0.4510(4) 0.6119(5) 0.0682(4) 0.064(2) Uani 1 1 d . . . . .
H67 H 0.421580 0.640595 0.038370 0.077 Uiso 1 1 calc R . . . .
C68 C 0.4491(4) 0.6180(6) 0.1189(4) 0.063(2) Uani 1 1 d . . . . .
C69 C 0.4064(4) 0.6699(6) 0.1345(4) 0.065(2) Uani 1 1 d . . . . .
C70 C 0.3584(5) 0.7166(6) 0.1010(4) 0.076(3) Uani 1 1 d . . . . .
H70 H 0.351920 0.718897 0.063244 0.091 Uiso 1 1 calc R . . . .
C71 C 0.3188(4) 0.7606(6) 0.1202(5) 0.083(3) Uani 1 1 d . . . . .
H71 H 0.284512 0.791397 0.096762 0.100 Uiso 1 1 calc R . . . .
C72 C 0.3326(5) 0.7568(5) 0.1762(4) 0.073(3) Uani 1 1 d . . . . .
H72 H 0.307912 0.787455 0.192031 0.088 Uiso 1 1 calc R . . . .
C73 C 0.3807(4) 0.7099(5) 0.2087(4) 0.063(2) Uani 1 1 d . . . . .
H73 H 0.388290 0.707891 0.246674 0.076 Uiso 1 1 calc R . . . .
C74 C 0.6823(4) 0.3835(6) 0.3208(4) 0.074(3) Uani 1 1 d . . . . .
C75 C 0.7397(5) 0.3807(6) 0.3201(4) 0.078(3) Uani 1 1 d . . . . .
H75 H 0.749393 0.408922 0.292074 0.094 Uiso 1 1 calc R . . . .
C76 C 0.7845(5) 0.3353(7) 0.3616(5) 0.090(3) Uani 1 1 d . . . . .
H76 H 0.825186 0.333206 0.362682 0.108 Uiso 1 1 calc R . . . .
C77 C 0.7682(5) 0.2949(6) 0.3999(4) 0.085(3) Uani 1 1 d . . . . .
H77 H 0.798519 0.265334 0.428588 0.103 Uiso 1 1 calc R . . . .
C78 C 0.7096(5) 0.2947(6) 0.3992(4) 0.074(3) Uani 1 1 d . . . . .
C79 C 0.6902(5) 0.2498(6) 0.4383(4) 0.078(3) Uani 1 1 d . . . . .
C80 C 0.7277(5) 0.2035(6) 0.4825(4) 0.082(3) Uani 1 1 d . . . . .
H80 H 0.769928 0.199972 0.489029 0.099 Uiso 1 1 calc R . . . .
C81 C 0.7047(5) 0.1635(6) 0.5161(4) 0.080(3) Uani 1 1 d . . . . .
H81 H 0.730110 0.129465 0.545559 0.096 Uiso 1 1 calc R . . . .
C82 C 0.6450(6) 0.1719(7) 0.5079(4) 0.094(3) Uani 1 1 d . . . . .
H82 H 0.627687 0.144441 0.531341 0.113 Uiso 1 1 calc R . . . .
C83 C 0.6106(6) 0.2210(8) 0.4650(5) 0.110(4) Uani 1 1 d . . . . .
H83 H 0.568829 0.228131 0.459695 0.132 Uiso 1 1 calc R . . . .
C91 C 0.4598(4) 0.3423(6) 0.3695(3) 0.067(2) Uani 1 1 d . . . . .
H91 H 0.432829 0.357815 0.387654 0.081 Uiso 1 1 calc R . . . .
C92 C 0.5163(4) 0.3766(6) 0.3777(3) 0.064(2) Uani 1 1 d . . . . .
C93 C 0.4508(4) 0.2797(5) 0.3287(3) 0.057(2) Uani 1 1 d . . . . .
C94 C 0.5521(4) 0.4417(6) 0.4163(3) 0.068(2) Uani 1 1 d . . . . .
C95 C 0.5475(5) 0.4458(6) 0.4662(4) 0.088(3) Uani 1 1 d . . . . .
H95 H 0.521901 0.406457 0.476033 0.106 Uiso 1 1 calc R . . . .
C96 C 0.5812(5) 0.5092(7) 0.5032(4) 0.091(3) Uani 1 1 d . . . . .
H96 H 0.576825 0.517628 0.537511 0.110 Uiso 1 1 calc R . . . .
C97 C 0.6204(5) 0.5580(6) 0.4874(4) 0.087(3) Uani 1 1 d . . . . .
H97 H 0.645559 0.599634 0.511837 0.104 Uiso 1 1 calc R . . . .
C98 C 0.6242(4) 0.5483(6) 0.4376(4) 0.072(3) Uani 1 1 d . . . . .
C99A C 0.6678(4) 0.5989(7) 0.4202(4) 0.079(3) Uani 1 1 d . . . . .
C11A C 0.7352(6) 0.7181(8) 0.4284(5) 0.117(4) Uani 1 1 d . . . . .
H11A H 0.752820 0.771307 0.445065 0.141 Uiso 1 1 calc R . . . .
C12A C 0.7495(5) 0.6862(8) 0.3873(5) 0.106(4) Uani 1 1 d . . . . .
H12A H 0.777437 0.715391 0.374617 0.127 Uiso 1 1 calc R . . . .
N34A N 0.6837(5) 0.5662(6) 0.3802(4) 0.102(3) Uani 1 1 d . . . . .
C10B C 0.6949(5) 0.6744(7) 0.4468(4) 0.097(3) Uani 1 1 d . . . . .
H10B H 0.686005 0.695712 0.477127 0.116 Uiso 1 1 calc R . . . .
C104 C 0.4033(4) 0.2200(6) 0.3009(3) 0.062(2) Uani 1 1 d . . . . .
C105 C 0.3468(4) 0.2107(6) 0.3048(3) 0.066(2) Uani 1 1 d . . . . .
H105 H 0.334658 0.246935 0.328433 0.079 Uiso 1 1 calc R . . . .
C106 C 0.3090(4) 0.1489(6) 0.2742(4) 0.067(2) Uani 1 1 d . . . . .
H106 H 0.269324 0.143023 0.275399 0.080 Uiso 1 1 calc R . . . .
C107 C 0.3279(4) 0.0934(6) 0.2407(3) 0.070(2) Uani 1 1 d . . . . .
H107 H 0.301664 0.049197 0.219840 0.084 Uiso 1 1 calc R . . . .
C108 C 0.3840(4) 0.1042(6) 0.2386(3) 0.059(2) Uani 1 1 d . . . . .
C109 C 0.4138(5) 0.0540(5) 0.2085(3) 0.063(2) Uani 1 1 d . . . . .
C110 C 0.3864(4) -0.0104(6) 0.1713(4) 0.078(3) Uani 1 1 d . . . . .
H110 H 0.344747 -0.024376 0.162468 0.094 Uiso 1 1 calc R . . . .
C111 C 0.4223(6) -0.0543(6) 0.1469(4) 0.087(3) Uani 1 1 d . . . . .
H111 H 0.405137 -0.100560 0.122203 0.104 Uiso 1 1 calc R . . . .
C112 C 0.4819(5) -0.0313(7) 0.1582(4) 0.084(3) Uani 1 1 d . . . . .
H112 H 0.506419 -0.060315 0.141546 0.100 Uiso 1 1 calc R . . . .
C113 C 0.5045(5) 0.0353(6) 0.1947(4) 0.077(3) Uani 1 1 d . . . . .
H113 H 0.545403 0.052820 0.202493 0.093 Uiso 1 1 calc R . . . .
B1 B 0.5409(7) 0.8041(7) 0.0832(5) 0.079(3) Uani 1 1 d . . . . .
F11 F 0.4901(3) 0.7997(3) 0.0938(3) 0.1056(19) Uani 1 1 d . . . . .
F12 F 0.5314(5) 0.8071(5) 0.0295(3) 0.183(4) Uani 1 1 d . . . . .
F13 F 0.5790(2) 0.7319(3) 0.1060(2) 0.0831(15) Uani 1 1 d . . . . .
F14 F 0.5721(3) 0.8781(3) 0.1079(3) 0.118(2) Uani 1 1 d . . . . .
B2 B 0.7912(6) 0.9180(9) 0.3673(5) 0.087(4) Uani 1 1 d . . . . .
F21 F 0.7468(2) 0.9196(3) 0.38941(19) 0.0844(15) Uani 1 1 d . . . . .
F22 F 0.8400(3) 0.8748(4) 0.3989(4) 0.157(3) Uani 1 1 d . . . . .
F23 F 0.7690(4) 0.8758(5) 0.3183(3) 0.162(4) Uani 1 1 d . . . . .
F24 F 0.8084(2) 1.0014(4) 0.3613(2) 0.0892(15) Uani 1 1 d . . . . .
B3 B 0.2138(5) 0.9301(7) 0.1312(4) 0.066(3) Uani 1 1 d . . . . .
F31 F 0.1668(3) 0.8733(4) 0.1159(2) 0.0972(17) Uani 1 1 d . . . . .
F32 F 0.2504(2) 0.9141(3) 0.18472(19) 0.0736(13) Uani 1 1 d . . . . .
F33 F 0.2468(2) 0.9266(3) 0.0972(2) 0.0792(14) Uani 1 1 d . . . . .
F34 F 0.1908(2) 1.0145(3) 0.1299(2) 0.0875(15) Uani 1 1 d . . . . .
B0AA B 0.5512(5) 0.8064(7) 0.5141(5) 0.065(3) Uani 1 1 d . . . . .
F5 F 0.4994(3) 0.8542(4) 0.4823(3) 0.127(2) Uani 1 1 d . . . . .
F6 F 0.5307(3) 0.7250(4) 0.5147(2) 0.1001(18) Uani 1 1 d . . . . .
F1 F 0.5732(2) 0.8403(3) 0.5649(2) 0.0903(16) Uani 1 1 d . . . . .
F2 F 0.5904(3) 0.8099(3) 0.4868(2) 0.0979(18) Uani 1 1 d . . . . .
C0AA C 0.7224(6) 0.6095(9) 0.3638(5) 0.127(5) Uani 1 1 d . . . . .
H0AA H 0.732188 0.586568 0.334325 0.152 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6073(8) 0.4104(11) 0.3610(6) 0.092(8) Uani 0.092(5) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.935(7) . ?
Fe1 N3 1.847(7) . ?
Fe1 N4 1.947(7) . ?
Fe1 N32 1.955(7) . ?
Fe1 N35 1.866(7) . ?
Fe1 N36 1.941(7) . ?
Fe2 N12 1.947(6) . ?
Fe2 N15 1.883(6) . ?
Fe2 N16 1.952(7) . ?
Fe2 N21 1.942(7) . ?
Fe2 N23 1.865(6) . ?
Fe2 N24 1.937(7) . ?
N1 N2 1.348(9) . ?
N1 C2 1.340(10) . ?
N2 C3 1.354(10) . ?
N3 C4 1.365(10) . ?
N3 C8 1.378(11) . ?
N4 C9 1.351(10) . ?
N4 C13 1.337(10) . ?
N5 C14 1.328(10) . ?
N5 C18 1.350(10) . ?
N6 C19 1.343(9) . ?
N6 C23 1.335(10) . ?
N11 N12 1.348(8) . ?
N11 C32 1.353(10) . ?
N12 C33 1.332(9) . ?
N13 C34 1.349(10) . ?
N13 C38 1.358(10) . ?
N14 C39 1.324(11) . ?
N14 C43 1.320(11) . ?
N15 C44 1.352(9) . ?
N15 C48 1.359(10) . ?
N16 C49 1.359(10) . ?
N16 C53 1.331(10) . ?
N21 N22 1.348(9) . ?
N21 C62 1.353(9) . ?
N22 C63 1.319(10) . ?
N22 Fe3 1.953(17) . ?
N23 C64 1.347(10) . ?
N23 C68 1.349(11) . ?
N24 C69 1.358(10) . ?
N24 C73 1.350(10) . ?
N25 C74 1.358(11) . ?
N25 C78 1.374(11) . ?
N25 Fe3 1.778(18) . ?
N26 C79 1.341(12) . ?
N26 C83 1.301(13) . ?
N31 N32 1.334(9) . ?
N31 C92 1.351(10) . ?
N31 Fe3 1.905(18) . ?
N32 C93 1.338(10) . ?
N33 C94 1.323(10) . ?
N33 C98 1.354(11) . ?
N33 Fe3 1.744(17) . ?
N35 C104 1.376(10) . ?
N35 C108 1.348(10) . ?
N36 C109 1.343(10) . ?
N36 C113 1.335(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.368(11) . ?
C1 C3 1.372(12) . ?
C2 C4 1.466(12) . ?
C3 C14 1.454(12) . ?
C4 C5 1.371(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(12) . ?
C8 C9 1.460(12) . ?
C9 C10 1.396(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.404(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.358(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(11) . ?
C18 C19 1.474(11) . ?
C19 C20 1.389(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.359(12) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.351(11) . ?
C31 C33 1.370(11) . ?
C32 C34 1.468(12) . ?
C33 C44 1.442(11) . ?
C34 C35 1.372(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.435(12) . ?
C38 C39 1.485(12) . ?
C39 C40 1.384(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.353(11) . ?
C48 C49 1.475(12) . ?
C49 C50 1.380(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.364(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.363(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.356(12) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.363(11) . ?
C61 C63 1.374(12) . ?
C62 C64 1.428(12) . ?
C63 C74 1.465(13) . ?
C63 Fe3 2.474(18) . ?
C64 C65 1.407(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(12) . ?
C66 H66 0.9500 . ?
C66 C67 1.380(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.350(11) . ?
C68 C69 1.453(12) . ?
C69 C70 1.364(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.384(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(13) . ?
C72 H72 0.9500 . ?
C72 C73 1.359(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.359(12) . ?
C74 Fe3 2.393(18) . ?
C75 H75 0.9500 . ?
C75 C76 1.403(13) . ?
C76 H76 0.9500 . ?
C76 C77 1.347(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.375(13) . ?
C78 C79 1.437(13) . ?
C79 C80 1.380(13) . ?
C80 H80 0.9500 . ?
C80 C81 1.337(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.350(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.359(14) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.376(12) . ?
C91 C93 1.399(11) . ?
C92 C94 1.460(12) . ?
C92 Fe3 2.391(19) . ?
C93 C104 1.430(11) . ?
C94 C95 1.355(12) . ?
C94 Fe3 2.316(18) . ?
C95 H95 0.9500 . ?
C95 C96 1.406(13) . ?
C96 H96 0.9500 . ?
C96 C97 1.365(12) . ?
C97 H97 0.9500 . ?
C97 C98 1.349(12) . ?
C98 C99A 1.481(13) . ?
C99A N34A 1.333(11) . ?
C99A C10B 1.388(13) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.331(14) . ?
C11A C10B 1.382(13) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.376(14) . ?
N34A C0AA 1.319(12) . ?
C10B H10B 0.9500 . ?
C104 C105 1.377(11) . ?
C105 H105 0.9500 . ?
C105 C106 1.354(11) . ?
C106 H106 0.9500 . ?
C106 C107 1.406(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.353(11) . ?
C108 C109 1.450(11) . ?
C109 C110 1.379(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.400(12) . ?
C111 H111 0.9500 . ?
C111 C112 1.375(13) . ?
C112 H112 0.9500 . ?
C112 C113 1.374(13) . ?
C113 H113 0.9500 . ?
B1 F11 1.322(13) . ?
B1 F12 1.350(12) . ?
B1 F13 1.417(13) . ?
B1 F14 1.383(12) . ?
B2 F21 1.365(13) . ?
B2 F22 1.331(15) . ?
B2 F23 1.368(14) . ?
B2 F24 1.368(13) . ?
B3 F31 1.354(11) . ?
B3 F32 1.386(11) . ?
B3 F33 1.376(11) . ?
B3 F34 1.401(11) . ?
B0AA F5 1.414(12) . ?
B0AA F6 1.342(11) . ?
B0AA F1 1.352(12) . ?
B0AA F2 1.358(11) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 160.5(3) . . ?
N1 Fe1 N32 94.0(3) . . ?
N1 Fe1 N36 88.9(3) . . ?
N3 Fe1 N1 79.9(3) . . ?
N3 Fe1 N4 80.7(3) . . ?
N3 Fe1 N32 102.7(3) . . ?
N3 Fe1 N35 175.3(3) . . ?
N3 Fe1 N36 97.6(3) . . ?
N4 Fe1 N32 90.2(3) . . ?
N35 Fe1 N1 103.6(3) . . ?
N35 Fe1 N4 95.8(3) . . ?
N35 Fe1 N32 80.3(3) . . ?
N35 Fe1 N36 79.6(3) . . ?
N36 Fe1 N4 93.7(3) . . ?
N36 Fe1 N32 159.8(3) . . ?
N12 Fe2 N16 160.7(3) . . ?
N15 Fe2 N12 79.8(3) . . ?
N15 Fe2 N16 80.9(3) . . ?
N15 Fe2 N21 102.4(3) . . ?
N15 Fe2 N24 97.9(3) . . ?
N21 Fe2 N12 94.5(3) . . ?
N21 Fe2 N16 90.5(3) . . ?
N23 Fe2 N12 101.7(3) . . ?
N23 Fe2 N15 177.4(3) . . ?
N23 Fe2 N16 97.5(3) . . ?
N23 Fe2 N21 79.6(3) . . ?
N23 Fe2 N24 80.0(3) . . ?
N24 Fe2 N12 89.2(3) . . ?
N24 Fe2 N16 92.6(3) . . ?
N24 Fe2 N21 159.6(3) . . ?
N2 N1 Fe1 136.3(6) . . ?
C2 N1 Fe1 117.5(6) . . ?
C2 N1 N2 105.8(6) . . ?
N1 N2 C3 110.2(7) . . ?
C4 N3 Fe1 120.7(7) . . ?
C4 N3 C8 118.3(7) . . ?
C8 N3 Fe1 120.8(6) . . ?
C9 N4 Fe1 115.5(6) . . ?
C13 N4 Fe1 126.3(6) . . ?
C13 N4 C9 118.2(8) . . ?
C14 N5 C18 118.7(7) . . ?
C23 N6 C19 117.6(8) . . ?
N12 N11 C32 108.5(6) . . ?
N11 N12 Fe2 137.9(5) . . ?
C33 N12 Fe2 114.7(6) . . ?
C33 N12 N11 106.7(6) . . ?
C34 N13 C38 119.9(7) . . ?
C43 N14 C39 116.8(8) . . ?
C44 N15 Fe2 120.5(6) . . ?
C44 N15 C48 119.9(6) . . ?
C48 N15 Fe2 119.2(6) . . ?
C49 N16 Fe2 115.9(6) . . ?
C53 N16 Fe2 127.5(6) . . ?
C53 N16 C49 116.5(7) . . ?
N22 N21 Fe2 137.8(6) . . ?
N22 N21 C62 106.3(6) . . ?
C62 N21 Fe2 115.7(6) . . ?
N21 N22 Fe3 149.8(7) . . ?
C63 N22 N21 109.5(7) . . ?
C63 N22 Fe3 96.3(8) . . ?
C64 N23 Fe2 120.3(6) . . ?
C64 N23 C68 119.5(7) . . ?
C68 N23 Fe2 120.1(6) . . ?
C69 N24 Fe2 116.9(6) . . ?
C73 N24 Fe2 125.4(6) . . ?
C73 N24 C69 117.6(8) . . ?
C74 N25 C78 119.6(8) . . ?
C74 N25 Fe3 98.6(8) . . ?
C78 N25 Fe3 131.0(8) . . ?
C83 N26 C79 118.2(9) . . ?
N32 N31 C92 110.4(7) . . ?
N32 N31 Fe3 155.2(8) . . ?
C92 N31 Fe3 92.9(7) . . ?
N31 N32 Fe1 137.6(6) . . ?
N31 N32 C93 107.2(6) . . ?
C93 N32 Fe1 114.7(6) . . ?
C94 N33 C98 116.9(7) . . ?
C94 N33 Fe3 97.2(8) . . ?
C98 N33 Fe3 133.4(8) . . ?
C104 N35 Fe1 119.4(6) . . ?
C108 N35 Fe1 120.9(6) . . ?
C108 N35 C104 119.2(7) . . ?
C109 N36 Fe1 116.3(6) . . ?
C113 N36 Fe1 124.5(7) . . ?
C113 N36 C109 119.0(8) . . ?
C2 C1 H1 127.2 . . ?
C2 C1 C3 105.5(8) . . ?
C3 C1 H1 127.2 . . ?
N1 C2 C1 110.9(8) . . ?
N1 C2 C4 111.7(7) . . ?
C1 C2 C4 137.2(9) . . ?
N2 C3 C1 107.4(8) . . ?
N2 C3 C14 121.0(8) . . ?
C1 C3 C14 131.6(9) . . ?
N3 C4 C2 110.0(7) . . ?
N3 C4 C5 121.1(9) . . ?
C5 C4 C2 128.9(9) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(9) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(9) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(9) . . ?
C8 C7 H7 119.9 . . ?
N3 C8 C9 109.0(8) . . ?
C7 C8 N3 121.4(8) . . ?
C7 C8 C9 129.6(9) . . ?
N4 C9 C8 113.9(8) . . ?
N4 C9 C10 121.8(9) . . ?
C10 C9 C8 124.3(9) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(9) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(9) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.1(9) . . ?
C13 C12 H12 120.9 . . ?
N4 C13 C12 122.9(9) . . ?
N4 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N5 C14 C3 116.2(7) . . ?
N5 C14 C15 122.4(8) . . ?
C15 C14 C3 121.3(8) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.1(8) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(8) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(8) . . ?
C18 C17 H17 120.2 . . ?
N5 C18 C17 121.2(8) . . ?
N5 C18 C19 116.6(8) . . ?
C17 C18 C19 122.1(9) . . ?
N6 C19 C18 116.9(8) . . ?
N6 C19 C20 122.4(8) . . ?
C20 C19 C18 120.6(8) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 C19 117.8(8) . . ?
C21 C20 H20 121.1 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(9) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 121.9 . . ?
C23 C22 C21 116.3(8) . . ?
C23 C22 H22 121.9 . . ?
N6 C23 C22 124.9(8) . . ?
N6 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
C32 C31 H31 127.4 . . ?
C32 C31 C33 105.1(7) . . ?
C33 C31 H31 127.4 . . ?
N11 C32 C34 119.1(8) . . ?
C31 C32 N11 109.1(7) . . ?
C31 C32 C34 131.8(9) . . ?
N12 C33 C31 110.6(7) . . ?
N12 C33 C44 115.9(7) . . ?
C31 C33 C44 133.5(8) . . ?
N13 C34 C32 118.7(8) . . ?
N13 C34 C35 122.5(9) . . ?
C35 C34 C32 118.8(8) . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(8) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(9) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.0(8) . . ?
C38 C37 H37 120.5 . . ?
N13 C38 C37 119.4(8) . . ?
N13 C38 C39 116.6(8) . . ?
C37 C38 C39 123.9(9) . . ?
N14 C39 C38 115.8(8) . . ?
N14 C39 C40 124.2(8) . . ?
C40 C39 C38 120.0(10) . . ?
C39 C40 H40 121.9 . . ?
C39 C40 C41 116.3(9) . . ?
C41 C40 H40 121.9 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(9) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 121.6 . . ?
C43 C42 C41 116.8(9) . . ?
C43 C42 H42 121.6 . . ?
N14 C43 C42 125.0(9) . . ?
N14 C43 H43 117.5 . . ?
C42 C43 H43 117.5 . . ?
N15 C44 C33 108.6(6) . . ?
N15 C44 C45 121.1(7) . . ?
C45 C44 C33 130.3(8) . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.3(7) . . ?
C46 C45 H45 120.9 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(8) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.2(8) . . ?
C48 C47 H47 120.9 . . ?
N15 C48 C49 111.1(7) . . ?
C47 C48 N15 121.5(8) . . ?
C47 C48 C49 127.4(9) . . ?
N16 C49 C48 112.6(8) . . ?
N16 C49 C50 122.9(8) . . ?
C50 C49 C48 124.5(8) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.3(9) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 121.3 . . ?
C52 C51 C50 117.4(9) . . ?
C52 C51 H51 121.3 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.6(9) . . ?
C53 C52 H52 119.2 . . ?
N16 C53 C52 122.5(8) . . ?
N16 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
C62 C61 H61 127.6 . . ?
C62 C61 C63 104.8(8) . . ?
C63 C61 H61 127.6 . . ?
N21 C62 C61 110.0(7) . . ?
N21 C62 C64 113.2(8) . . ?
C61 C62 C64 136.8(8) . . ?
N22 C63 C61 109.3(8) . . ?
N22 C63 C74 119.9(9) . . ?
N22 C63 Fe3 51.7(6) . . ?
C61 C63 C74 130.7(10) . . ?
C61 C63 Fe3 155.5(8) . . ?
C74 C63 Fe3 69.5(7) . . ?
N23 C64 C62 110.7(7) . . ?
N23 C64 C65 120.6(8) . . ?
C65 C64 C62 128.7(9) . . ?
C64 C65 H65 121.1 . . ?
C66 C65 C64 117.8(8) . . ?
C66 C65 H65 121.1 . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.8(8) . . ?
C67 C66 H66 119.6 . . ?
C66 C67 H67 120.8 . . ?
C68 C67 C66 118.3(8) . . ?
C68 C67 H67 120.8 . . ?
N23 C68 C67 122.9(8) . . ?
N23 C68 C69 111.3(7) . . ?
C67 C68 C69 125.7(9) . . ?
N24 C69 C68 111.7(8) . . ?
N24 C69 C70 121.1(9) . . ?
C70 C69 C68 127.2(9) . . ?
C69 C70 H70 118.9 . . ?
C69 C70 C71 122.2(9) . . ?
C71 C70 H70 118.9 . . ?
C70 C71 H71 122.3 . . ?
C70 C71 C72 115.4(9) . . ?
C72 C71 H71 122.3 . . ?
C71 C72 H72 119.4 . . ?
C73 C72 C71 121.1(8) . . ?
C73 C72 H72 119.4 . . ?
N24 C73 C72 122.5(8) . . ?
N24 C73 H73 118.7 . . ?
C72 C73 H73 118.7 . . ?
N25 C74 C63 117.7(8) . . ?
N25 C74 C75 122.0(9) . . ?
N25 C74 Fe3 47.2(6) . . ?
C63 C74 Fe3 75.5(7) . . ?
C75 C74 C63 120.3(10) . . ?
C75 C74 Fe3 154.7(8) . . ?
C74 C75 H75 120.5 . . ?
C74 C75 C76 119.0(9) . . ?
C76 C75 H75 120.5 . . ?
C75 C76 H76 120.9 . . ?
C77 C76 C75 118.3(10) . . ?
C77 C76 H76 120.9 . . ?
C76 C77 H77 118.6 . . ?
C76 C77 C78 122.7(10) . . ?
C78 C77 H77 118.6 . . ?
N25 C78 C77 118.4(9) . . ?
N25 C78 C79 117.4(9) . . ?
C77 C78 C79 124.2(10) . . ?
N26 C79 C78 114.7(10) . . ?
N26 C79 C80 119.9(9) . . ?
C80 C79 C78 125.3(11) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.3(10) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.5(10) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 121.1 . . ?
C81 C82 C83 117.9(11) . . ?
C83 C82 H82 121.1 . . ?
N26 C83 C82 124.2(11) . . ?
N26 C83 H83 117.9 . . ?
C82 C83 H83 117.9 . . ?
C92 C91 H91 127.5 . . ?
C92 C91 C93 105.0(8) . . ?
C93 C91 H91 127.5 . . ?
N31 C92 C91 107.7(7) . . ?
N31 C92 C94 120.9(9) . . ?
N31 C92 Fe3 52.7(6) . . ?
C91 C92 C94 131.2(9) . . ?
C91 C92 Fe3 159.2(8) . . ?
C94 C92 Fe3 69.2(6) . . ?
N32 C93 C91 109.5(8) . . ?
N32 C93 C104 115.1(8) . . ?
C91 C93 C104 135.3(9) . . ?
N33 C94 C92 117.2(8) . . ?
N33 C94 C95 124.1(8) . . ?
N33 C94 Fe3 48.3(6) . . ?
C92 C94 Fe3 74.7(6) . . ?
C95 C94 C92 118.6(9) . . ?
C95 C94 Fe3 150.6(8) . . ?
C94 C95 H95 120.6 . . ?
C94 C95 C96 118.8(9) . . ?
C96 C95 H95 120.6 . . ?
C95 C96 H96 121.7 . . ?
C97 C96 C95 116.6(9) . . ?
C97 C96 H96 121.7 . . ?
C96 C97 H97 119.3 . . ?
C98 C97 C96 121.3(9) . . ?
C98 C97 H97 119.3 . . ?
N33 C98 C99A 115.7(8) . . ?
C97 C98 N33 122.2(9) . . ?
C97 C98 C99A 122.1(10) . . ?
N34A C99A C98 117.7(9) . . ?
N34A C99A C10B 120.2(9) . . ?
C10B C99A C98 121.9(9) . . ?
C12A C11A H11A 119.8 . . ?
C12A C11A C10B 120.4(10) . . ?
C10B C11A H11A 119.8 . . ?
C11A C12A H12A 121.0 . . ?
C11A C12A C0AA 118.0(10) . . ?
C0AA C12A H12A 121.0 . . ?
C0AA N34A C99A 119.2(9) . . ?
C99A C10B H10B 120.6 . . ?
C11A C10B C99A 118.7(9) . . ?
C11A C10B H10B 120.6 . . ?
N35 C104 C93 109.7(7) . . ?
N35 C104 C105 121.2(8) . . ?
C105 C104 C93 129.1(9) . . ?
C104 C105 H105 120.7 . . ?
C106 C105 C104 118.6(8) . . ?
C106 C105 H105 120.7 . . ?
C105 C106 H106 119.7 . . ?
C105 C106 C107 120.6(8) . . ?
C107 C106 H106 119.7 . . ?
C106 C107 H107 120.6 . . ?
C108 C107 C106 118.8(8) . . ?
C108 C107 H107 120.6 . . ?
N35 C108 C107 121.5(7) . . ?
N35 C108 C109 109.7(8) . . ?
C107 C108 C109 128.8(9) . . ?
N36 C109 C108 113.2(8) . . ?
N36 C109 C110 121.9(8) . . ?
C110 C109 C108 124.9(9) . . ?
C109 C110 H110 121.2 . . ?
C109 C110 C111 117.6(9) . . ?
C111 C110 H110 121.2 . . ?
C110 C111 H111 119.6 . . ?
C112 C111 C110 120.9(9) . . ?
C112 C111 H111 119.6 . . ?
C111 C112 H112 121.4 . . ?
C113 C112 C111 117.1(9) . . ?
C113 C112 H112 121.4 . . ?
N36 C113 C112 123.5(9) . . ?
N36 C113 H113 118.3 . . ?
C112 C113 H113 118.3 . . ?
F11 B1 F12 113.3(11) . . ?
F11 B1 F13 110.9(9) . . ?
F11 B1 F14 108.3(8) . . ?
F12 B1 F13 108.2(8) . . ?
F12 B1 F14 109.0(10) . . ?
F14 B1 F13 107.0(10) . . ?
F21 B2 F23 108.3(9) . . ?
F21 B2 F24 109.5(11) . . ?
F22 B2 F21 111.4(10) . . ?
F22 B2 F23 108.0(12) . . ?
F22 B2 F24 108.2(10) . . ?
F23 B2 F24 111.5(10) . . ?
F31 B3 F32 109.6(7) . . ?
F31 B3 F33 111.9(8) . . ?
F31 B3 F34 108.7(9) . . ?
F32 B3 F34 106.6(8) . . ?
F33 B3 F32 111.0(8) . . ?
F33 B3 F34 108.9(7) . . ?
F6 B0AA F5 104.5(8) . . ?
F6 B0AA F1 111.2(8) . . ?
F6 B0AA F2 110.9(8) . . ?
F1 B0AA F5 109.4(8) . . ?
F1 B0AA F2 114.3(8) . . ?
F2 B0AA F5 105.9(8) . . ?
C12A C0AA H0AA 118.4 . . ?
N34A C0AA C12A 123.3(10) . . ?
N34A C0AA H0AA 118.4 . . ?
N25 Fe3 N22 98.9(8) . . ?
N25 Fe3 N31 102.5(8) . . ?
N31 Fe3 N22 103.5(8) . . ?
N33 Fe3 N22 102.3(9) . . ?
N33 Fe3 N25 142.4(11) . . ?
N33 Fe3 N31 102.3(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -169.8(6) . . . . ?
Fe1 N1 C2 C1 171.4(5) . . . . ?
Fe1 N1 C2 C4 -4.8(9) . . . . ?
Fe1 N3 C4 C2 1.2(9) . . . . ?
Fe1 N3 C4 C5 -176.6(6) . . . . ?
Fe1 N3 C8 C7 176.2(6) . . . . ?
Fe1 N3 C8 C9 -2.4(9) . . . . ?
Fe1 N4 C9 C8 1.5(9) . . . . ?
Fe1 N4 C9 C10 -178.0(6) . . . . ?
Fe1 N4 C13 C12 177.8(6) . . . . ?
Fe1 N32 C93 C91 169.5(5) . . . . ?
Fe1 N32 C93 C104 -7.3(8) . . . . ?
Fe1 N35 C104 C93 5.8(8) . . . . ?
Fe1 N35 C104 C105 -173.6(6) . . . . ?
Fe1 N35 C108 C107 174.3(6) . . . . ?
Fe1 N35 C108 C109 -5.0(9) . . . . ?
Fe1 N36 C109 C108 -4.1(9) . . . . ?
Fe1 N36 C109 C110 175.3(6) . . . . ?
Fe1 N36 C113 C112 -176.9(7) . . . . ?
Fe2 N12 C33 C31 172.2(5) . . . . ?
Fe2 N12 C33 C44 -7.0(9) . . . . ?
Fe2 N15 C44 C33 3.8(9) . . . . ?
Fe2 N15 C44 C45 -175.4(6) . . . . ?
Fe2 N15 C48 C47 176.3(6) . . . . ?
Fe2 N15 C48 C49 -2.4(9) . . . . ?
Fe2 N16 C49 C48 -5.3(9) . . . . ?
Fe2 N16 C49 C50 177.4(7) . . . . ?
Fe2 N16 C53 C52 -176.4(7) . . . . ?
Fe2 N21 N22 C63 -171.6(6) . . . . ?
Fe2 N21 N22 Fe3 41.1(17) . . . . ?
Fe2 N21 C62 C61 173.8(5) . . . . ?
Fe2 N21 C62 C64 -6.6(9) . . . . ?
Fe2 N23 C64 C62 2.2(9) . . . . ?
Fe2 N23 C64 C65 -178.8(5) . . . . ?
Fe2 N23 C68 C67 178.2(6) . . . . ?
Fe2 N23 C68 C69 0.6(9) . . . . ?
Fe2 N24 C69 C68 -1.8(9) . . . . ?
Fe2 N24 C69 C70 176.8(6) . . . . ?
Fe2 N24 C73 C72 -176.4(6) . . . . ?
N1 Fe1 N3 C4 -3.0(6) . . . . ?
N1 Fe1 N3 C8 -177.5(7) . . . . ?
N1 Fe1 N35 C104 -99.5(6) . . . . ?
N1 Fe1 N35 C108 88.6(6) . . . . ?
N1 N2 C3 C1 -1.7(9) . . . . ?
N1 N2 C3 C14 179.0(7) . . . . ?
N1 C2 C4 N3 2.3(9) . . . . ?
N1 C2 C4 C5 180.0(8) . . . . ?
N2 N1 C2 C1 -2.7(9) . . . . ?
N2 N1 C2 C4 -179.0(6) . . . . ?
N2 C3 C14 N5 37.8(11) . . . . ?
N2 C3 C14 C15 -138.7(8) . . . . ?
N3 C4 C5 C6 1.3(12) . . . . ?
N3 C8 C9 N4 0.4(10) . . . . ?
N3 C8 C9 C10 179.9(7) . . . . ?
N4 Fe1 N3 C4 177.0(6) . . . . ?
N4 Fe1 N3 C8 2.5(6) . . . . ?
N4 Fe1 N35 C104 81.5(6) . . . . ?
N4 Fe1 N35 C108 -90.4(6) . . . . ?
N4 C9 C10 C11 -1.9(13) . . . . ?
N5 C14 C15 C16 -1.8(12) . . . . ?
N5 C18 C19 N6 -18.1(10) . . . . ?
N5 C18 C19 C20 165.6(7) . . . . ?
N6 C19 C20 C21 -1.4(12) . . . . ?
N11 N12 C33 C31 0.1(8) . . . . ?
N11 N12 C33 C44 -179.1(6) . . . . ?
N11 C32 C34 N13 32.6(11) . . . . ?
N11 C32 C34 C35 -148.4(7) . . . . ?
N12 Fe2 N15 C44 -6.0(6) . . . . ?
N12 Fe2 N15 C48 -179.4(6) . . . . ?
N12 Fe2 N23 C64 -97.1(6) . . . . ?
N12 Fe2 N23 C68 85.8(6) . . . . ?
N12 N11 C32 C31 0.4(9) . . . . ?
N12 N11 C32 C34 178.4(6) . . . . ?
N12 C33 C44 N15 2.3(10) . . . . ?
N12 C33 C44 C45 -178.7(8) . . . . ?
N13 C34 C35 C36 -1.3(12) . . . . ?
N13 C38 C39 N14 -1.5(11) . . . . ?
N13 C38 C39 C40 -179.3(7) . . . . ?
N14 C39 C40 C41 0.2(13) . . . . ?
N15 C44 C45 C46 0.4(12) . . . . ?
N15 C48 C49 N16 4.9(10) . . . . ?
N15 C48 C49 C50 -177.9(8) . . . . ?
N16 Fe2 N15 C44 173.1(6) . . . . ?
N16 Fe2 N15 C48 -0.3(6) . . . . ?
N16 Fe2 N23 C64 84.6(6) . . . . ?
N16 Fe2 N23 C68 -92.6(6) . . . . ?
N16 C49 C50 C51 -1.3(14) . . . . ?
N21 Fe2 N15 C44 -98.4(6) . . . . ?
N21 Fe2 N15 C48 88.2(6) . . . . ?
N21 Fe2 N23 C64 -4.6(5) . . . . ?
N21 Fe2 N23 C68 178.3(6) . . . . ?
N21 N22 C63 C61 -2.0(9) . . . . ?
N21 N22 C63 C74 -178.5(7) . . . . ?
N21 N22 C63 Fe3 -164.1(8) . . . . ?
N21 C62 C64 N23 3.0(10) . . . . ?
N21 C62 C64 C65 -175.9(7) . . . . ?
N22 N21 C62 C61 -1.6(9) . . . . ?
N22 N21 C62 C64 178.0(6) . . . . ?
N22 C63 C74 N25 33.9(11) . . . . ?
N22 C63 C74 C75 -146.6(8) . . . . ?
N22 C63 C74 Fe3 12.0(8) . . . . ?
N23 C64 C65 C66 1.7(11) . . . . ?
N23 C68 C69 N24 0.8(10) . . . . ?
N23 C68 C69 C70 -177.7(8) . . . . ?
N24 Fe2 N15 C44 81.7(6) . . . . ?
N24 Fe2 N15 C48 -91.7(6) . . . . ?
N24 Fe2 N23 C64 175.9(6) . . . . ?
N24 Fe2 N23 C68 -1.3(6) . . . . ?
N24 C69 C70 C71 -1.4(13) . . . . ?
N25 C74 C75 C76 -3.5(13) . . . . ?
N25 C78 C79 N26 -0.9(12) . . . . ?
N25 C78 C79 C80 -177.8(8) . . . . ?
N26 C79 C80 C81 3.7(14) . . . . ?
N31 N32 C93 C91 -3.4(8) . . . . ?
N31 N32 C93 C104 179.8(6) . . . . ?
N31 C92 C94 N33 34.6(11) . . . . ?
N31 C92 C94 C95 -141.0(9) . . . . ?
N31 C92 C94 Fe3 10.7(8) . . . . ?
N32 Fe1 N3 C4 -94.8(6) . . . . ?
N32 Fe1 N3 C8 90.7(6) . . . . ?
N32 Fe1 N35 C104 -7.8(5) . . . . ?
N32 Fe1 N35 C108 -179.6(6) . . . . ?
N32 N31 C92 C91 0.5(9) . . . . ?
N32 N31 C92 C94 176.0(7) . . . . ?
N32 N31 C92 Fe3 -171.4(8) . . . . ?
N32 C93 C104 N35 1.3(9) . . . . ?
N32 C93 C104 C105 -179.3(8) . . . . ?
N33 C94 C95 C96 5.7(15) . . . . ?
N33 C98 C99A N34A -20.1(12) . . . . ?
N33 C98 C99A C10B 164.6(9) . . . . ?
N35 C104 C105 C106 -0.7(12) . . . . ?
N35 C108 C109 N36 5.6(10) . . . . ?
N35 C108 C109 C110 -173.9(7) . . . . ?
N36 Fe1 N3 C4 84.5(6) . . . . ?
N36 Fe1 N3 C8 -90.0(6) . . . . ?
N36 Fe1 N35 C104 174.2(6) . . . . ?
N36 Fe1 N35 C108 2.4(6) . . . . ?
N36 C109 C110 C111 2.4(13) . . . . ?
C1 C2 C4 N3 -172.5(9) . . . . ?
C1 C2 C4 C5 5.1(16) . . . . ?
C1 C3 C14 N5 -141.3(9) . . . . ?
C1 C3 C14 C15 42.2(13) . . . . ?
C2 N1 N2 C3 2.7(8) . . . . ?
C2 C1 C3 N2 0.0(9) . . . . ?
C2 C1 C3 C14 179.2(8) . . . . ?
C2 C4 C5 C6 -176.1(8) . . . . ?
C3 C1 C2 N1 1.7(9) . . . . ?
C3 C1 C2 C4 176.6(9) . . . . ?
C3 C14 C15 C16 174.5(8) . . . . ?
C4 N3 C8 C7 1.6(12) . . . . ?
C4 N3 C8 C9 -177.0(7) . . . . ?
C4 C5 C6 C7 -0.2(13) . . . . ?
C5 C6 C7 C8 -0.3(13) . . . . ?
C6 C7 C8 N3 -0.4(13) . . . . ?
C6 C7 C8 C9 177.8(9) . . . . ?
C7 C8 C9 N4 -177.9(8) . . . . ?
C7 C8 C9 C10 1.5(14) . . . . ?
C8 N3 C4 C2 175.8(7) . . . . ?
C8 N3 C4 C5 -2.0(11) . . . . ?
C8 C9 C10 C11 178.7(8) . . . . ?
C9 N4 C13 C12 -2.1(12) . . . . ?
C9 C10 C11 C12 2.0(14) . . . . ?
C10 C11 C12 C13 -2.1(14) . . . . ?
C11 C12 C13 N4 2.2(14) . . . . ?
C13 N4 C9 C8 -178.6(7) . . . . ?
C13 N4 C9 C10 2.0(12) . . . . ?
C14 N5 C18 C17 -1.0(11) . . . . ?
C14 N5 C18 C19 177.9(6) . . . . ?
C14 C15 C16 C17 1.1(12) . . . . ?
C15 C16 C17 C18 -0.5(12) . . . . ?
C16 C17 C18 N5 0.4(12) . . . . ?
C16 C17 C18 C19 -178.4(7) . . . . ?
C17 C18 C19 N6 160.8(7) . . . . ?
C17 C18 C19 C20 -15.5(12) . . . . ?
C18 N5 C14 C3 -174.8(7) . . . . ?
C18 N5 C14 C15 1.7(11) . . . . ?
C18 C19 C20 C21 174.7(7) . . . . ?
C19 N6 C23 C22 0.4(13) . . . . ?
C19 C20 C21 C22 0.1(12) . . . . ?
C20 C21 C22 C23 1.3(13) . . . . ?
C21 C22 C23 N6 -1.6(14) . . . . ?
C23 N6 C19 C18 -175.1(7) . . . . ?
C23 N6 C19 C20 1.1(12) . . . . ?
C31 C32 C34 N13 -149.9(8) . . . . ?
C31 C32 C34 C35 29.1(13) . . . . ?
C31 C33 C44 N15 -176.6(8) . . . . ?
C31 C33 C44 C45 2.4(16) . . . . ?
C32 N11 N12 Fe2 -169.6(6) . . . . ?
C32 N11 N12 C33 -0.3(8) . . . . ?
C32 C31 C33 N12 0.2(9) . . . . ?
C32 C31 C33 C44 179.1(8) . . . . ?
C32 C34 C35 C36 179.7(7) . . . . ?
C33 C31 C32 N11 -0.3(9) . . . . ?
C33 C31 C32 C34 -178.0(8) . . . . ?
C33 C44 C45 C46 -178.5(8) . . . . ?
C34 N13 C38 C37 -1.5(11) . . . . ?
C34 N13 C38 C39 175.4(7) . . . . ?
C34 C35 C36 C37 0.2(12) . . . . ?
C35 C36 C37 C38 0.2(12) . . . . ?
C36 C37 C38 N13 0.4(12) . . . . ?
C36 C37 C38 C39 -176.3(8) . . . . ?
C37 C38 C39 N14 175.3(8) . . . . ?
C37 C38 C39 C40 -2.6(12) . . . . ?
C38 N13 C34 C32 -179.0(7) . . . . ?
C38 N13 C34 C35 1.9(11) . . . . ?
C38 C39 C40 C41 177.9(8) . . . . ?
C39 N14 C43 C42 1.2(15) . . . . ?
C39 C40 C41 C42 1.1(13) . . . . ?
C40 C41 C42 C43 -1.2(14) . . . . ?
C41 C42 C43 N14 0.0(15) . . . . ?
C43 N14 C39 C38 -179.1(8) . . . . ?
C43 N14 C39 C40 -1.3(14) . . . . ?
C44 N15 C48 C47 2.9(11) . . . . ?
C44 N15 C48 C49 -175.8(7) . . . . ?
C44 C45 C46 C47 0.4(13) . . . . ?
C45 C46 C47 C48 0.4(13) . . . . ?
C46 C47 C48 N15 -2.1(12) . . . . ?
C46 C47 C48 C49 176.4(8) . . . . ?
C47 C48 C49 N16 -173.7(8) . . . . ?
C47 C48 C49 C50 3.5(15) . . . . ?
C48 N15 C44 C33 177.1(7) . . . . ?
C48 N15 C44 C45 -2.0(11) . . . . ?
C48 C49 C50 C51 -178.2(9) . . . . ?
C49 N16 C53 C52 -0.5(13) . . . . ?
C49 C50 C51 C52 1.0(15) . . . . ?
C50 C51 C52 C53 -0.5(16) . . . . ?
C51 C52 C53 N16 0.2(16) . . . . ?
C53 N16 C49 C48 178.3(7) . . . . ?
C53 N16 C49 C50 1.0(12) . . . . ?
C61 C62 C64 N23 -177.6(9) . . . . ?
C61 C62 C64 C65 3.5(16) . . . . ?
C61 C63 C74 N25 -141.7(9) . . . . ?
C61 C63 C74 C75 37.7(14) . . . . ?
C61 C63 C74 Fe3 -163.7(10) . . . . ?
C62 N21 N22 C63 2.2(8) . . . . ?
C62 N21 N22 Fe3 -145.1(13) . . . . ?
C62 C61 C63 N22 0.9(9) . . . . ?
C62 C61 C63 C74 176.9(8) . . . . ?
C62 C61 C63 Fe3 36(2) . . . . ?
C62 C64 C65 C66 -179.6(8) . . . . ?
C63 C61 C62 N21 0.4(9) . . . . ?
C63 C61 C62 C64 -179.0(9) . . . . ?
C63 C74 C75 C76 177.0(8) . . . . ?
C64 N23 C68 C67 1.0(11) . . . . ?
C64 N23 C68 C69 -176.6(6) . . . . ?
C64 C65 C66 C67 -1.1(12) . . . . ?
C65 C66 C67 C68 0.5(12) . . . . ?
C66 C67 C68 N23 -0.4(12) . . . . ?
C66 C67 C68 C69 176.8(8) . . . . ?
C67 C68 C69 N24 -176.7(7) . . . . ?
C67 C68 C69 C70 4.8(14) . . . . ?
C68 N23 C64 C62 179.4(7) . . . . ?
C68 N23 C64 C65 -1.7(11) . . . . ?
C68 C69 C70 C71 177.0(8) . . . . ?
C69 N24 C73 C72 -0.1(11) . . . . ?
C69 C70 C71 C72 2.3(13) . . . . ?
C70 C71 C72 C73 -2.2(13) . . . . ?
C71 C72 C73 N24 1.2(13) . . . . ?
C73 N24 C69 C68 -178.4(7) . . . . ?
C73 N24 C69 C70 0.2(11) . . . . ?
C74 N25 C78 C77 -0.1(12) . . . . ?
C74 N25 C78 C79 -179.9(7) . . . . ?
C74 N25 Fe3 N22 17.8(8) . . . . ?
C74 N25 Fe3 N31 123.8(8) . . . . ?
C74 N25 Fe3 N33 -106.1(17) . . . . ?
C74 C75 C76 C77 1.3(13) . . . . ?
C75 C76 C77 C78 1.5(14) . . . . ?
C76 C77 C78 N25 -2.2(14) . . . . ?
C76 C77 C78 C79 177.7(9) . . . . ?
C77 C78 C79 N26 179.2(9) . . . . ?
C77 C78 C79 C80 2.3(15) . . . . ?
C78 N25 C74 C63 -177.6(7) . . . . ?
C78 N25 C74 C75 2.9(12) . . . . ?
C78 N25 C74 Fe3 -148.1(10) . . . . ?
C78 N25 Fe3 N22 160.3(9) . . . . ?
C78 N25 Fe3 N31 -93.7(11) . . . . ?
C78 N25 Fe3 N33 36(2) . . . . ?
C78 C79 C80 C81 -179.5(9) . . . . ?
C79 N26 C83 C82 -0.7(18) . . . . ?
C79 C80 C81 C82 -2.9(14) . . . . ?
C80 C81 C82 C83 0.4(15) . . . . ?
C81 C82 C83 N26 1.5(17) . . . . ?
C83 N26 C79 C78 -178.9(9) . . . . ?
C83 N26 C79 C80 -1.9(15) . . . . ?
C91 C92 C94 N33 -151.1(9) . . . . ?
C91 C92 C94 C95 33.3(14) . . . . ?
C91 C92 C94 Fe3 -175.0(10) . . . . ?
C91 C93 C104 N35 -174.5(8) . . . . ?
C91 C93 C104 C105 4.9(15) . . . . ?
C92 N31 N32 Fe1 -168.6(6) . . . . ?
C92 N31 N32 C93 1.8(8) . . . . ?
C92 C91 C93 N32 3.6(9) . . . . ?
C92 C91 C93 C104 179.6(9) . . . . ?
C92 C94 C95 C96 -179.1(9) . . . . ?
C93 C91 C92 N31 -2.4(9) . . . . ?
C93 C91 C92 C94 -177.3(8) . . . . ?
C93 C91 C92 Fe3 16(2) . . . . ?
C93 C104 C105 C106 180.0(8) . . . . ?
C94 N33 C98 C97 0.9(13) . . . . ?
C94 N33 C98 C99A 178.4(8) . . . . ?
C94 N33 Fe3 N22 128.0(8) . . . . ?
C94 N33 Fe3 N25 -109.1(17) . . . . ?
C94 N33 Fe3 N31 21.0(9) . . . . ?
C94 C95 C96 C97 -5.3(15) . . . . ?
C95 C96 C97 C98 3.1(15) . . . . ?
C96 C97 C98 N33 -1.0(15) . . . . ?
C96 C97 C98 C99A -178.2(9) . . . . ?
C97 C98 C99A N34A 157.3(10) . . . . ?
C97 C98 C99A C10B -18.0(14) . . . . ?
C98 N33 C94 C92 -178.7(7) . . . . ?
C98 N33 C94 C95 -3.4(13) . . . . ?
C98 N33 C94 Fe3 -147.1(10) . . . . ?
C98 N33 Fe3 N22 -93.8(11) . . . . ?
C98 N33 Fe3 N25 29(2) . . . . ?
C98 N33 Fe3 N31 159.3(8) . . . . ?
C98 C99A N34A C0AA -179.9(11) . . . . ?
C98 C99A C10B C11A 179.9(10) . . . . ?
C99A N34A C0AA C12A 2(2) . . . . ?
C11A C12A C0AA N34A 0(2) . . . . ?
C12A C11A C10B C99A -2.8(18) . . . . ?
N34A C99A C10B C11A 4.7(16) . . . . ?
C10B C99A N34A C0AA -4.4(17) . . . . ?
C10B C11A C12A C0AA 1(2) . . . . ?
C104 N35 C108 C107 2.4(11) . . . . ?
C104 N35 C108 C109 -176.8(7) . . . . ?
C104 C105 C106 C107 2.2(12) . . . . ?
C105 C106 C107 C108 -1.5(12) . . . . ?
C106 C107 C108 N35 -0.9(12) . . . . ?
C106 C107 C108 C109 178.2(8) . . . . ?
C107 C108 C109 N36 -173.6(8) . . . . ?
C107 C108 C109 C110 6.9(14) . . . . ?
C108 N35 C104 C93 177.8(7) . . . . ?
C108 N35 C104 C105 -1.6(11) . . . . ?
C108 C109 C110 C111 -178.2(8) . . . . ?
C109 N36 C113 C112 -1.4(13) . . . . ?
C109 C110 C111 C112 -2.6(13) . . . . ?
C110 C111 C112 C113 0.8(14) . . . . ?
C111 C112 C113 N36 1.3(14) . . . . ?
C113 N36 C109 C108 -180.0(7) . . . . ?
C113 N36 C109 C110 -0.5(12) . . . . ?
Fe3 N22 C63 C61 162.2(7) . . . . ?
Fe3 N22 C63 C74 -14.3(9) . . . . ?
Fe3 N25 C74 C63 -29.6(10) . . . . ?
Fe3 N25 C74 C75 151.0(9) . . . . ?
Fe3 N25 C78 C77 -136.2(11) . . . . ?
Fe3 N25 C78 C79 43.9(14) . . . . ?
Fe3 N31 N32 Fe1 32(2) . . . . ?
Fe3 N31 N32 C93 -157.5(16) . . . . ?
Fe3 N31 C92 C91 171.9(8) . . . . ?
Fe3 N31 C92 C94 -12.6(9) . . . . ?
Fe3 N33 C94 C92 -31.5(10) . . . . ?
Fe3 N33 C94 C95 143.7(10) . . . . ?
Fe3 N33 C98 C97 -131.3(12) . . . . ?
Fe3 N33 C98 C99A 46.2(14) . . . . ?
Fe3 C63 C74 N25 22.0(7) . . . . ?
Fe3 C63 C74 C75 -158.6(9) . . . . ?
Fe3 C74 C75 C76 53(2) . . . . ?
Fe3 C92 C94 N33 23.9(8) . . . . ?
Fe3 C92 C94 C95 -151.7(10) . . . . ?
Fe3 C94 C95 C96 70(2) . . . . ?

_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_tr_2013_fe3_100k_20ps
_database_code_depnum_ccdc_archive 'CCDC 1942223'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_100k_20ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_100k_20ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_100k_20ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.300 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_100k_20ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        277 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT088_tr_2013_fe3_100k_20ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.75 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_20ps 
;
PROBLEM: Hirshfeld Test Diff for    C63      --C74      .        7.6 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_100k_20ps 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.67 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_100k_20ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT222_tr_2013_fe3_100k_20ps 
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        6.6 Ratio
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_20ps_2 
;
PROBLEM: Hirshfeld Test Diff for    N5       --C18      .        5.3 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_100k_20ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N31      .       0.19 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_100k_20ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_100k_20ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT245_tr_2013_fe3_100k_20ps 
;
PROBLEM: U(iso) H2        Smaller than U(eq) N2        by      0.030 Ang**2
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_100k_20ps 
;
PROBLEM: Large Average Ueq of Residue Including       F11      0.111 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_100k_20ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01344 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_100k_20ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......     91.225 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 05:27 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H61 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1966.33
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3997
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2996
_diffrn_reflns_av_unetI/netI     0.2363
_diffrn_reflns_Laue_measured_fraction_full 0.693
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143424
_diffrn_reflns_point_group_measured_fraction_full 0.693
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        22.934
_diffrn_reflns_theta_max         22.934
_diffrn_reflns_theta_min         1.728
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.693
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5375
_reflns_number_total             8496
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1258
_refine_ls_number_reflns         8496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.039
_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)+(0.1340P)²+3.4954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2094
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C31(H31),
  C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43),
 C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C61(H61),
  C65(H65), C66(H66), C67(H67), C70(H70), C71(H71), C72(H72), C73(H73),
 C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83), C91(H91),
  C95(H95), C96(H96), C97(H97), C11A(H11A), C12A(H12A), C10B(H10B), C105(H105),
 C106(H106), C107(H107), C110(H110), C111(H111), C112(H112), C113(H113),
 C0AA(H0AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50131(5) 0.17472(7) 0.26891(4) 0.0559(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48519(5) 0.59250(7) 0.23127(4) 0.0532(4) Uani 1 1 d . . . . .
N1 N 0.4949(4) 0.2472(4) 0.2062(3) 0.0535(16) Uani 1 1 d . . . . .
N2 N 0.4516(4) 0.2885(4) 0.1666(3) 0.0508(17) Uani 1 1 d . . . . .
N3 N 0.5813(3) 0.1730(4) 0.2722(3) 0.0590(17) Uani 1 1 d . . . . .
N4 N 0.5368(4) 0.1003(4) 0.3328(3) 0.0623(18) Uani 1 1 d . . . . .
N5 N 0.3887(3) 0.4166(4) 0.0881(3) 0.0529(17) Uani 1 1 d . . . . .
N6 N 0.2948(3) 0.4979(4) 0.1035(3) 0.0610(17) Uani 1 1 d . . . . .
N11 N 0.3924(3) 0.4416(4) 0.1976(2) 0.0490(16) Uani 1 1 d . . . . .
N12 N 0.4265(3) 0.5030(4) 0.2318(3) 0.0467(15) Uani 1 1 d . . . . .
N13 N 0.3253(3) 0.2868(5) 0.1568(3) 0.0581(17) Uani 1 1 d . . . . .
N14 N 0.3582(4) 0.1888(5) 0.0882(3) 0.077(2) Uani 1 1 d . . . . .
N15 N 0.4796(3) 0.6123(4) 0.3000(2) 0.0507(16) Uani 1 1 d . . . . .
N16 N 0.5411(3) 0.6911(4) 0.2548(3) 0.0556(17) Uani 1 1 d . . . . .
N21 N 0.5535(3) 0.5125(4) 0.2479(3) 0.0530(16) Uani 1 1 d . . . . .
N22 N 0.5919(3) 0.4729(4) 0.2920(3) 0.0578(17) Uani 1 1 d . . . . .
N23 N 0.4891(3) 0.5785(4) 0.1620(3) 0.0491(15) Uani 1 1 d . . . . .
N24 N 0.4178(3) 0.6663(4) 0.1891(3) 0.0541(16) Uani 1 1 d . . . . .
N25 N 0.6663(3) 0.3400(4) 0.3583(3) 0.0642(18) Uani 1 1 d . . . . .
N26 N 0.6305(4) 0.2582(6) 0.4307(4) 0.099(3) Uani 1 1 d . . . . .
N31 N 0.5395(3) 0.3333(4) 0.3450(3) 0.0560(17) Uani 1 1 d . . . . .
N32 N 0.5006(3) 0.2733(4) 0.3160(2) 0.0538(16) Uani 1 1 d . . . . .
N33 N 0.5901(3) 0.4892(5) 0.4015(3) 0.0653(18) Uani 1 1 d . . . . .
N35 N 0.4215(3) 0.1675(4) 0.2670(3) 0.0534(16) Uani 1 1 d . . . . .
N36 N 0.4724(3) 0.0763(4) 0.2196(3) 0.0587(17) Uani 1 1 d . . . . .
C1 C 0.5318(4) 0.2989(5) 0.1450(3) 0.057(2) Uani 1 1 d . . . . .
H1 H 0.559249 0.312322 0.126888 0.069 Uiso 1 1 calc R . . . .
C2 C 0.5444(4) 0.2550(5) 0.1939(3) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.4718(4) 0.3184(5) 0.1285(3) 0.057(2) Uani 1 1 d . . . . .
C4 C 0.5977(4) 0.2128(5) 0.2328(4) 0.060(2) Uani 1 1 d . . . . .
C5 C 0.6566(4) 0.2085(5) 0.2335(4) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.668329 0.238603 0.207252 0.079 Uiso 1 1 calc R . . . .
C6 C 0.6976(4) 0.1591(6) 0.2736(4) 0.078(3) Uani 1 1 d . . . . .
H6 H 0.738146 0.153908 0.274461 0.093 Uiso 1 1 calc R . . . .
C7 C 0.6809(4) 0.1173(5) 0.3121(4) 0.067(2) Uani 1 1 d . . . . .
H7 H 0.709757 0.083941 0.339736 0.081 Uiso 1 1 calc R . . . .
C8 C 0.6238(4) 0.1237(5) 0.3106(4) 0.062(2) Uani 1 1 d . . . . .
C9 C 0.5970(4) 0.0821(5) 0.3470(4) 0.062(2) Uani 1 1 d . . . . .
C10 C 0.6268(4) 0.0284(6) 0.3901(4) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.668410 0.014526 0.398337 0.086 Uiso 1 1 calc R . . . .
C11 C 0.5953(5) -0.0053(6) 0.4212(4) 0.082(3) Uani 1 1 d . . . . .
H11 H 0.615376 -0.041187 0.451774 0.098 Uiso 1 1 calc R . . . .
C12 C 0.5354(5) 0.0134(6) 0.4078(4) 0.080(3) Uani 1 1 d . . . . .
H12 H 0.513096 -0.009997 0.428509 0.096 Uiso 1 1 calc R . . . .
C13 C 0.5071(4) 0.0668(5) 0.3635(3) 0.071(2) Uani 1 1 d . . . . .
H13 H 0.465281 0.080276 0.354614 0.086 Uiso 1 1 calc R . . . .
C14 C 0.4297(4) 0.3642(5) 0.0805(3) 0.055(2) Uani 1 1 d . . . . .
C15 C 0.4326(4) 0.3472(5) 0.0290(4) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.462733 0.309813 0.024780 0.073 Uiso 1 1 calc R . . . .
C16 C 0.3905(4) 0.3862(5) -0.0146(4) 0.063(2) Uani 1 1 d . . . . .
H16 H 0.391117 0.376254 -0.050159 0.075 Uiso 1 1 calc R . . . .
C17 C 0.3476(4) 0.4395(5) -0.0078(3) 0.056(2) Uani 1 1 d . . . . .
H17 H 0.318110 0.466404 -0.038326 0.068 Uiso 1 1 calc R . . . .
C18 C 0.3475(4) 0.4542(5) 0.0448(3) 0.057(2) Uani 1 1 d . . . . .
C19 C 0.3016(4) 0.5086(5) 0.0553(3) 0.055(2) Uani 1 1 d . . . . .
C20 C 0.2660(4) 0.5655(5) 0.0168(3) 0.062(2) Uani 1 1 d . . . . .
H20 H 0.272583 0.573562 -0.016537 0.074 Uiso 1 1 calc R . . . .
C21 C 0.2207(4) 0.6106(5) 0.0270(4) 0.070(2) Uani 1 1 d . . . . .
H21 H 0.195578 0.649812 0.000651 0.084 Uiso 1 1 calc R . . . .
C22 C 0.2117(4) 0.5985(5) 0.0758(4) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.180185 0.627906 0.083522 0.080 Uiso 1 1 calc R . . . .
C23 C 0.2505(4) 0.5422(6) 0.1128(4) 0.070(2) Uani 1 1 d . . . . .
H23 H 0.245454 0.534373 0.146850 0.084 Uiso 1 1 calc R . . . .
C31 C 0.3608(4) 0.4473(5) 0.2677(3) 0.055(2) Uani 1 1 d . . . . .
H31 H 0.338921 0.437052 0.291394 0.066 Uiso 1 1 calc R . . . .
C32 C 0.3528(4) 0.4083(5) 0.2184(3) 0.056(2) Uani 1 1 d . . . . .
C33 C 0.4080(3) 0.5049(5) 0.2747(3) 0.0499(19) Uani 1 1 d . . . . .
C34 C 0.3092(4) 0.3429(6) 0.1891(3) 0.060(2) Uani 1 1 d . . . . .
C35 C 0.2532(4) 0.3385(5) 0.1939(3) 0.066(2) Uani 1 1 d . . . . .
H35 H 0.242973 0.378274 0.217083 0.079 Uiso 1 1 calc R . . . .
C36 C 0.2118(4) 0.2772(6) 0.1656(3) 0.068(2) Uani 1 1 d . . . . .
H36 H 0.172987 0.274111 0.168915 0.081 Uiso 1 1 calc R . . . .
C37 C 0.2274(4) 0.2200(5) 0.1323(3) 0.068(2) Uani 1 1 d . . . . .
H37 H 0.199513 0.176497 0.112632 0.082 Uiso 1 1 calc R . . . .
C38 C 0.2851(4) 0.2266(5) 0.1275(3) 0.056(2) Uani 1 1 d . . . . .
C39 C 0.3044(5) 0.1716(5) 0.0905(3) 0.064(2) Uani 1 1 d . . . . .
C40 C 0.2662(4) 0.1088(6) 0.0588(4) 0.071(2) Uani 1 1 d . . . . .
H40 H 0.227550 0.097726 0.061160 0.085 Uiso 1 1 calc R . . . .
C41 C 0.2866(5) 0.0628(6) 0.0234(4) 0.079(3) Uani 1 1 d . . . . .
H41 H 0.261274 0.019634 0.000593 0.095 Uiso 1 1 calc R . . . .
C42 C 0.3425(5) 0.0782(6) 0.0206(4) 0.074(2) Uani 1 1 d . . . . .
H42 H 0.357340 0.046521 -0.003177 0.089 Uiso 1 1 calc R . . . .
C43 C 0.3758(5) 0.1422(7) 0.0542(4) 0.086(3) Uani 1 1 d . . . . .
H43 H 0.414903 0.154228 0.052946 0.103 Uiso 1 1 calc R . . . .
C44 C 0.4392(4) 0.5683(5) 0.3156(3) 0.052(2) Uani 1 1 d . . . . .
C45 C 0.4319(4) 0.5869(5) 0.3636(3) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.403318 0.554850 0.374145 0.073 Uiso 1 1 calc R . . . .
C46 C 0.4655(4) 0.6516(5) 0.3969(3) 0.064(2) Uani 1 1 d . . . . .
H46 H 0.460560 0.664482 0.430459 0.077 Uiso 1 1 calc R . . . .
C47 C 0.5068(4) 0.6980(5) 0.3806(3) 0.064(2) Uani 1 1 d . . . . .
H47 H 0.530763 0.743020 0.402718 0.077 Uiso 1 1 calc R . . . .
C48 C 0.5120(4) 0.6773(5) 0.3321(4) 0.059(2) Uani 1 1 d . . . . .
C49 C 0.5502(4) 0.7213(6) 0.3054(3) 0.061(2) Uani 1 1 d . . . . .
C50 C 0.5901(4) 0.7880(6) 0.3281(4) 0.078(3) Uani 1 1 d . . . . .
H50 H 0.595420 0.807833 0.363765 0.094 Uiso 1 1 calc R . . . .
C51 C 0.6221(4) 0.8258(6) 0.2995(4) 0.084(3) Uani 1 1 d . . . . .
H51 H 0.650010 0.871769 0.314656 0.101 Uiso 1 1 calc R . . . .
C52 C 0.6121(4) 0.7944(6) 0.2474(4) 0.085(3) Uani 1 1 d . . . . .
H52 H 0.633305 0.819349 0.226199 0.102 Uiso 1 1 calc R . . . .
C53 C 0.5723(4) 0.7283(6) 0.2266(4) 0.071(2) Uani 1 1 d . . . . .
H53 H 0.566321 0.707803 0.190912 0.086 Uiso 1 1 calc R . . . .
C61 C 0.6250(4) 0.4445(5) 0.2256(4) 0.061(2) Uani 1 1 d . . . . .
H61 H 0.648617 0.422768 0.205576 0.073 Uiso 1 1 calc R . . . .
C62 C 0.5732(4) 0.4945(5) 0.2064(3) 0.056(2) Uani 1 1 d . . . . .
C63 C 0.6350(4) 0.4330(5) 0.2799(4) 0.061(2) Uani 1 1 d . . . . .
C64 C 0.5348(4) 0.5313(5) 0.1556(3) 0.053(2) Uani 1 1 d . . . . .
C65 C 0.5390(4) 0.5209(5) 0.1043(3) 0.057(2) Uani 1 1 d . . . . .
H65 H 0.570124 0.486018 0.099626 0.069 Uiso 1 1 calc R . . . .
C66 C 0.4970(4) 0.5623(5) 0.0607(3) 0.061(2) Uani 1 1 d . . . . .
H66 H 0.499662 0.557233 0.025533 0.073 Uiso 1 1 calc R . . . .
C67 C 0.4514(4) 0.6108(5) 0.0674(3) 0.060(2) Uani 1 1 d . . . . .
H67 H 0.421700 0.638257 0.037159 0.073 Uiso 1 1 calc R . . . .
C68 C 0.4495(4) 0.6187(5) 0.1190(4) 0.058(2) Uani 1 1 d . . . . .
C69 C 0.4071(4) 0.6695(5) 0.1355(4) 0.057(2) Uani 1 1 d . . . . .
C70 C 0.3595(4) 0.7156(5) 0.1011(4) 0.065(2) Uani 1 1 d . . . . .
H70 H 0.353362 0.717105 0.063404 0.078 Uiso 1 1 calc R . . . .
C71 C 0.3202(4) 0.7596(5) 0.1197(4) 0.073(2) Uani 1 1 d . . . . .
H71 H 0.286498 0.790654 0.095644 0.088 Uiso 1 1 calc R . . . .
C72 C 0.3319(4) 0.7569(5) 0.1758(4) 0.069(2) Uani 1 1 d . . . . .
H72 H 0.306356 0.787394 0.190791 0.082 Uiso 1 1 calc R . . . .
C73 C 0.3794(4) 0.7110(5) 0.2083(3) 0.059(2) Uani 1 1 d . . . . .
H73 H 0.386676 0.709450 0.246219 0.070 Uiso 1 1 calc R . . . .
C74 C 0.6822(4) 0.3831(5) 0.3209(4) 0.066(3) Uani 1 1 d . . . . .
C75 C 0.7400(5) 0.3806(5) 0.3201(4) 0.079(3) Uani 1 1 d . . . . .
H75 H 0.749807 0.408414 0.292007 0.094 Uiso 1 1 calc R . . . .
C76 C 0.7843(5) 0.3353(6) 0.3624(5) 0.085(3) Uani 1 1 d . . . . .
H76 H 0.825149 0.334674 0.363774 0.102 Uiso 1 1 calc R . . . .
C77 C 0.7696(5) 0.2930(6) 0.4007(4) 0.078(3) Uani 1 1 d . . . . .
H77 H 0.799632 0.261892 0.428688 0.094 Uiso 1 1 calc R . . . .
C78 C 0.7100(5) 0.2952(5) 0.3990(4) 0.071(3) Uani 1 1 d . . . . .
C79 C 0.6897(5) 0.2513(6) 0.4384(4) 0.071(2) Uani 1 1 d . . . . .
C80 C 0.7275(4) 0.2043(6) 0.4814(4) 0.076(3) Uani 1 1 d . . . . .
H80 H 0.769488 0.199801 0.486772 0.091 Uiso 1 1 calc R . . . .
C81 C 0.7051(5) 0.1638(6) 0.5166(4) 0.080(3) Uani 1 1 d . . . . .
H81 H 0.731305 0.131076 0.546385 0.096 Uiso 1 1 calc R . . . .
C82 C 0.6453(6) 0.1708(6) 0.5088(4) 0.088(3) Uani 1 1 d . . . . .
H82 H 0.628527 0.142800 0.532485 0.106 Uiso 1 1 calc R . . . .
C83 C 0.6098(5) 0.2193(7) 0.4659(4) 0.104(3) Uani 1 1 d . . . . .
H83 H 0.568031 0.225596 0.460794 0.125 Uiso 1 1 calc R . . . .
C91 C 0.4594(4) 0.3421(5) 0.3689(3) 0.058(2) Uani 1 1 d . . . . .
H91 H 0.432093 0.358326 0.386575 0.070 Uiso 1 1 calc R . . . .
C92 C 0.5164(4) 0.3759(5) 0.3774(3) 0.059(2) Uani 1 1 d . . . . .
C93 C 0.4508(4) 0.2798(5) 0.3291(3) 0.052(2) Uani 1 1 d . . . . .
C94 C 0.5526(4) 0.4416(6) 0.4171(3) 0.064(2) Uani 1 1 d . . . . .
C95 C 0.5475(4) 0.4459(6) 0.4666(4) 0.078(3) Uani 1 1 d . . . . .
H95 H 0.521647 0.407129 0.476496 0.093 Uiso 1 1 calc R . . . .
C96 C 0.5811(5) 0.5086(7) 0.5023(4) 0.090(3) Uani 1 1 d . . . . .
H96 H 0.576499 0.517478 0.536501 0.108 Uiso 1 1 calc R . . . .
C97 C 0.6208(4) 0.5572(6) 0.4874(4) 0.081(3) Uani 1 1 d . . . . .
H97 H 0.646008 0.598301 0.512298 0.097 Uiso 1 1 calc R . . . .
C98 C 0.6248(4) 0.5479(6) 0.4377(4) 0.066(2) Uani 1 1 d . . . . .
C99A C 0.6677(4) 0.5995(6) 0.4208(4) 0.074(3) Uani 1 1 d . . . . .
C11A C 0.7350(6) 0.7175(7) 0.4293(5) 0.114(4) Uani 1 1 d . . . . .
H11A H 0.753388 0.769557 0.447233 0.137 Uiso 1 1 calc R . . . .
C12A C 0.7494(5) 0.6877(7) 0.3877(4) 0.095(3) Uani 1 1 d . . . . .
H12A H 0.776883 0.718017 0.374847 0.114 Uiso 1 1 calc R . . . .
N34A N 0.6840(4) 0.5673(5) 0.3803(3) 0.093(2) Uani 1 1 d . . . . .
C10B C 0.6946(5) 0.6749(7) 0.4466(4) 0.093(3) Uani 1 1 d . . . . .
H10B H 0.684987 0.696962 0.476331 0.112 Uiso 1 1 calc R . . . .
C104 C 0.4037(4) 0.2198(5) 0.3009(3) 0.054(2) Uani 1 1 d . . . . .
C105 C 0.3473(4) 0.2111(5) 0.3048(3) 0.060(2) Uani 1 1 d . . . . .
H105 H 0.335142 0.248240 0.328000 0.072 Uiso 1 1 calc R . . . .
C106 C 0.3093(4) 0.1485(6) 0.2750(3) 0.064(2) Uani 1 1 d . . . . .
H106 H 0.270112 0.141928 0.277177 0.077 Uiso 1 1 calc R . . . .
C107 C 0.3275(4) 0.0934(5) 0.2407(3) 0.065(2) Uani 1 1 d . . . . .
H107 H 0.300987 0.049689 0.219624 0.078 Uiso 1 1 calc R . . . .
C108 C 0.3841(4) 0.1042(5) 0.2386(3) 0.057(2) Uani 1 1 d . . . . .
C109 C 0.4141(4) 0.0534(5) 0.2077(3) 0.060(2) Uani 1 1 d . . . . .
C110 C 0.3874(4) -0.0116(6) 0.1718(3) 0.069(2) Uani 1 1 d . . . . .
H110 H 0.346175 -0.027066 0.164479 0.083 Uiso 1 1 calc R . . . .
C111 C 0.4217(5) -0.0543(6) 0.1463(4) 0.084(3) Uani 1 1 d . . . . .
H111 H 0.403961 -0.099309 0.120785 0.101 Uiso 1 1 calc R . . . .
C112 C 0.4810(5) -0.0317(6) 0.1580(4) 0.081(3) Uani 1 1 d . . . . .
H112 H 0.505419 -0.061060 0.141321 0.098 Uiso 1 1 calc R . . . .
C113 C 0.5044(4) 0.0344(6) 0.1944(4) 0.070(2) Uani 1 1 d . . . . .
H113 H 0.545371 0.051242 0.202106 0.084 Uiso 1 1 calc R . . . .
B1 B 0.5414(6) 0.8042(7) 0.0829(4) 0.074(3) Uani 1 1 d . . . . .
F11 F 0.4900(2) 0.8000(3) 0.0932(3) 0.1021(18) Uani 1 1 d . . . . .
F12 F 0.5318(5) 0.8072(5) 0.0296(3) 0.187(4) Uani 1 1 d . . . . .
F13 F 0.5790(2) 0.7322(3) 0.10598(19) 0.0755(13) Uani 1 1 d . . . . .
F14 F 0.5723(2) 0.8784(3) 0.1082(3) 0.115(2) Uani 1 1 d . . . . .
B2 B 0.7910(6) 0.9185(9) 0.3669(5) 0.081(3) Uani 1 1 d . . . . .
F21 F 0.7469(2) 0.9196(3) 0.38924(18) 0.0801(14) Uani 1 1 d . . . . .
F22 F 0.8401(3) 0.8741(4) 0.3988(4) 0.157(3) Uani 1 1 d . . . . .
F23 F 0.7693(3) 0.8760(5) 0.3180(3) 0.161(3) Uani 1 1 d . . . . .
F24 F 0.8084(2) 1.0012(3) 0.36142(19) 0.0834(14) Uani 1 1 d . . . . .
B3 B 0.2139(5) 0.9299(7) 0.1312(4) 0.065(3) Uani 1 1 d . . . . .
F31 F 0.1669(2) 0.8733(3) 0.11603(19) 0.0930(16) Uani 1 1 d . . . . .
F32 F 0.25079(19) 0.9136(3) 0.18488(18) 0.0686(12) Uani 1 1 d . . . . .
F33 F 0.2469(2) 0.9266(3) 0.09756(18) 0.0734(13) Uani 1 1 d . . . . .
F34 F 0.1911(2) 1.0148(3) 0.12986(19) 0.0816(14) Uani 1 1 d . . . . .
B0AA B 0.5506(5) 0.8058(7) 0.5140(4) 0.060(3) Uani 1 1 d . . . . .
F5 F 0.4994(3) 0.8542(4) 0.4821(3) 0.120(2) Uani 1 1 d . . . . .
F6 F 0.5307(3) 0.7245(3) 0.51467(19) 0.0950(16) Uani 1 1 d . . . . .
F1 F 0.5727(2) 0.8405(3) 0.56438(19) 0.0857(15) Uani 1 1 d . . . . .
F2 F 0.5907(2) 0.8101(3) 0.4873(2) 0.0918(16) Uani 1 1 d . . . . .
C0AA C 0.7229(5) 0.6123(8) 0.3647(5) 0.115(4) Uani 1 1 d . . . . .
H0AA H 0.733002 0.589939 0.335286 0.138 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6077(6) 0.4100(9) 0.3617(5) 0.066(7) Uani 0.084(4) 1 d . . . . .
H2 H 0.415(3) 0.284(3) 0.168(2) 0.021(19) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.948(7) . ?
Fe1 N3 1.857(6) . ?
Fe1 N4 1.956(7) . ?
Fe1 N32 1.959(6) . ?
Fe1 N35 1.866(6) . ?
Fe1 N36 1.948(7) . ?
Fe2 N12 1.953(6) . ?
Fe2 N15 1.880(6) . ?
Fe2 N16 1.958(6) . ?
Fe2 N21 1.947(6) . ?
Fe2 N23 1.867(6) . ?
Fe2 N24 1.946(6) . ?
N1 N2 1.331(8) . ?
N1 C2 1.323(9) . ?
N2 C3 1.334(10) . ?
N2 H2 0.88(6) . ?
N3 C4 1.369(10) . ?
N3 C8 1.369(10) . ?
N4 C9 1.361(10) . ?
N4 C13 1.345(10) . ?
N5 C14 1.324(9) . ?
N5 C18 1.338(9) . ?
N6 C19 1.340(9) . ?
N6 C23 1.340(9) . ?
N11 N12 1.353(8) . ?
N11 C32 1.340(9) . ?
N12 C33 1.343(8) . ?
N13 C34 1.353(10) . ?
N13 C38 1.352(9) . ?
N14 C39 1.315(10) . ?
N14 C43 1.322(10) . ?
N15 C44 1.344(9) . ?
N15 C48 1.354(9) . ?
N16 C49 1.350(9) . ?
N16 C53 1.342(10) . ?
N21 N22 1.337(8) . ?
N21 C62 1.354(9) . ?
N22 C63 1.318(9) . ?
N22 Fe3 1.983(15) . ?
N23 C64 1.356(9) . ?
N23 C68 1.333(10) . ?
N24 C69 1.340(9) . ?
N24 C73 1.365(9) . ?
N25 C74 1.342(10) . ?
N25 C78 1.376(10) . ?
N25 Fe3 1.777(15) . ?
N26 C79 1.340(11) . ?
N26 C83 1.329(11) . ?
N31 N32 1.331(8) . ?
N31 C92 1.333(9) . ?
N31 Fe3 1.912(16) . ?
N32 C93 1.337(9) . ?
N33 C94 1.318(9) . ?
N33 C98 1.353(10) . ?
N33 Fe3 1.746(14) . ?
N35 C104 1.369(9) . ?
N35 C108 1.346(9) . ?
N36 C109 1.343(10) . ?
N36 C113 1.331(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(11) . ?
C1 C3 1.358(11) . ?
C2 C4 1.459(11) . ?
C3 C14 1.478(11) . ?
C4 C5 1.382(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.336(11) . ?
C8 C9 1.464(11) . ?
C9 C10 1.375(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.358(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.360(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.360(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(10) . ?
C18 C19 1.468(10) . ?
C19 C20 1.375(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.378(10) . ?
C31 C33 1.380(10) . ?
C32 C34 1.448(11) . ?
C33 C44 1.443(10) . ?
C34 C35 1.373(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.413(11) . ?
C38 C39 1.474(11) . ?
C39 C40 1.379(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.365(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.361(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.358(10) . ?
C48 C49 1.484(11) . ?
C49 C50 1.375(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.368(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.358(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.377(11) . ?
C61 C63 1.373(11) . ?
C62 C64 1.437(11) . ?
C63 C74 1.460(12) . ?
C63 Fe3 2.475(16) . ?
C64 C65 1.393(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.377(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.368(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.378(10) . ?
C68 C69 1.449(11) . ?
C69 C70 1.363(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.367(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.400(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.343(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.369(11) . ?
C74 Fe3 2.392(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.409(13) . ?
C76 H76 0.9500 . ?
C76 C77 1.341(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(12) . ?
C78 C79 1.451(12) . ?
C79 C80 1.372(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.365(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.356(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.361(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.381(11) . ?
C91 C93 1.378(10) . ?
C92 C94 1.484(11) . ?
C92 Fe3 2.387(17) . ?
C93 C104 1.430(10) . ?
C94 C95 1.350(11) . ?
C94 Fe3 2.318(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.382(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.358(12) . ?
C97 H97 0.9500 . ?
C97 C98 1.350(11) . ?
C98 C99A 1.473(12) . ?
C99A N34A 1.346(10) . ?
C99A C10B 1.377(12) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.335(12) . ?
C11A C10B 1.358(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.352(12) . ?
N34A C0AA 1.321(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.376(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.357(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.407(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.364(10) . ?
C108 C109 1.473(11) . ?
C109 C110 1.363(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.384(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.366(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.370(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.332(12) . ?
B1 F12 1.339(12) . ?
B1 F13 1.411(12) . ?
B1 F14 1.387(12) . ?
B2 F21 1.360(11) . ?
B2 F22 1.348(14) . ?
B2 F23 1.367(13) . ?
B2 F24 1.358(12) . ?
B3 F31 1.352(11) . ?
B3 F32 1.391(11) . ?
B3 F33 1.367(10) . ?
B3 F34 1.406(11) . ?
B0AA F5 1.411(11) . ?
B0AA F6 1.335(10) . ?
B0AA F1 1.348(11) . ?
B0AA F2 1.362(10) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 160.1(3) . . ?
N1 Fe1 N32 94.4(2) . . ?
N3 Fe1 N1 79.7(3) . . ?
N3 Fe1 N4 80.4(3) . . ?
N3 Fe1 N32 102.5(3) . . ?
N3 Fe1 N35 175.7(3) . . ?
N3 Fe1 N36 97.5(3) . . ?
N4 Fe1 N32 90.4(2) . . ?
N35 Fe1 N1 103.6(3) . . ?
N35 Fe1 N4 96.3(3) . . ?
N35 Fe1 N32 80.2(3) . . ?
N35 Fe1 N36 79.9(3) . . ?
N36 Fe1 N1 88.7(3) . . ?
N36 Fe1 N4 93.4(3) . . ?
N36 Fe1 N32 160.0(3) . . ?
N12 Fe2 N16 160.1(3) . . ?
N15 Fe2 N12 79.4(3) . . ?
N15 Fe2 N16 80.8(3) . . ?
N15 Fe2 N21 102.7(3) . . ?
N15 Fe2 N24 97.6(3) . . ?
N21 Fe2 N12 94.9(2) . . ?
N21 Fe2 N16 90.4(2) . . ?
N23 Fe2 N12 101.9(3) . . ?
N23 Fe2 N15 177.1(3) . . ?
N23 Fe2 N16 97.9(3) . . ?
N23 Fe2 N21 79.8(3) . . ?
N23 Fe2 N24 79.9(3) . . ?
N24 Fe2 N12 88.6(2) . . ?
N24 Fe2 N16 93.0(2) . . ?
N24 Fe2 N21 159.7(3) . . ?
N2 N1 Fe1 137.8(6) . . ?
C2 N1 Fe1 116.6(6) . . ?
C2 N1 N2 105.4(6) . . ?
N1 N2 C3 111.8(7) . . ?
N1 N2 H2 115(4) . . ?
C3 N2 H2 132(4) . . ?
C4 N3 Fe1 120.7(6) . . ?
C4 N3 C8 118.5(7) . . ?
C8 N3 Fe1 120.4(6) . . ?
C9 N4 Fe1 116.3(6) . . ?
C13 N4 Fe1 125.6(6) . . ?
C13 N4 C9 118.1(7) . . ?
C14 N5 C18 118.7(6) . . ?
C19 N6 C23 118.1(7) . . ?
C32 N11 N12 109.2(6) . . ?
N11 N12 Fe2 137.7(5) . . ?
C33 N12 Fe2 115.6(5) . . ?
C33 N12 N11 106.3(5) . . ?
C38 N13 C34 119.8(7) . . ?
C39 N14 C43 117.5(8) . . ?
C44 N15 Fe2 120.6(5) . . ?
C44 N15 C48 118.9(6) . . ?
C48 N15 Fe2 120.1(5) . . ?
C49 N16 Fe2 115.4(5) . . ?
C53 N16 Fe2 126.4(6) . . ?
C53 N16 C49 118.2(7) . . ?
N22 N21 Fe2 137.1(5) . . ?
N22 N21 C62 106.6(6) . . ?
C62 N21 Fe2 116.1(6) . . ?
N21 N22 Fe3 150.4(6) . . ?
C63 N22 N21 110.2(6) . . ?
C63 N22 Fe3 95.0(7) . . ?
C64 N23 Fe2 119.8(5) . . ?
C68 N23 Fe2 120.7(5) . . ?
C68 N23 C64 119.4(6) . . ?
C69 N24 Fe2 115.5(6) . . ?
C69 N24 C73 117.9(7) . . ?
C73 N24 Fe2 126.5(6) . . ?
C74 N25 C78 119.3(8) . . ?
C74 N25 Fe3 99.2(7) . . ?
C78 N25 Fe3 130.2(7) . . ?
C83 N26 C79 118.5(9) . . ?
N32 N31 C92 110.4(6) . . ?
N32 N31 Fe3 155.4(7) . . ?
C92 N31 Fe3 93.0(7) . . ?
N31 N32 Fe1 137.5(6) . . ?
N31 N32 C93 107.0(6) . . ?
C93 N32 Fe1 115.1(6) . . ?
C94 N33 C98 117.1(7) . . ?
C94 N33 Fe3 97.3(7) . . ?
C98 N33 Fe3 132.2(8) . . ?
C104 N35 Fe1 119.0(6) . . ?
C108 N35 Fe1 120.9(5) . . ?
C108 N35 C104 119.5(6) . . ?
C109 N36 Fe1 116.5(6) . . ?
C113 N36 Fe1 125.3(6) . . ?
C113 N36 C109 118.0(7) . . ?
C2 C1 H1 127.4 . . ?
C3 C1 H1 127.4 . . ?
C3 C1 C2 105.1(7) . . ?
N1 C2 C1 110.6(8) . . ?
N1 C2 C4 113.7(7) . . ?
C1 C2 C4 135.6(8) . . ?
N2 C3 C1 107.0(8) . . ?
N2 C3 C14 119.6(8) . . ?
C1 C3 C14 133.4(8) . . ?
N3 C4 C2 109.0(7) . . ?
N3 C4 C5 121.2(8) . . ?
C5 C4 C2 129.8(8) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.9(8) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(8) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(8) . . ?
C8 C7 H7 120.2 . . ?
N3 C8 C9 110.6(8) . . ?
C7 C8 N3 121.8(8) . . ?
C7 C8 C9 127.6(9) . . ?
N4 C9 C8 112.3(8) . . ?
N4 C9 C10 121.8(8) . . ?
C10 C9 C8 125.9(9) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(8) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(9) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(8) . . ?
C13 C12 H12 120.3 . . ?
N4 C13 C12 122.1(8) . . ?
N4 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N5 C14 C3 117.7(7) . . ?
N5 C14 C15 123.1(7) . . ?
C15 C14 C3 119.1(8) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.4(7) . . ?
C16 C15 H15 121.3 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(7) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
N5 C18 C17 121.0(7) . . ?
N5 C18 C19 116.5(7) . . ?
C17 C18 C19 122.5(8) . . ?
N6 C19 C18 116.8(7) . . ?
N6 C19 C20 121.8(7) . . ?
C20 C19 C18 121.4(8) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(7) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(8) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 121.4 . . ?
C23 C22 C21 117.2(8) . . ?
C23 C22 H22 121.4 . . ?
N6 C23 C22 123.7(8) . . ?
N6 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C32 C31 H31 128.1 . . ?
C32 C31 C33 103.8(7) . . ?
C33 C31 H31 128.1 . . ?
N11 C32 C31 109.6(7) . . ?
N11 C32 C34 120.8(7) . . ?
C31 C32 C34 129.5(8) . . ?
N12 C33 C31 111.2(6) . . ?
N12 C33 C44 114.0(7) . . ?
C31 C33 C44 134.7(7) . . ?
N13 C34 C32 118.1(7) . . ?
N13 C34 C35 121.3(8) . . ?
C35 C34 C32 120.6(8) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(8) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(8) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(8) . . ?
C38 C37 H37 120.3 . . ?
N13 C38 C37 120.0(7) . . ?
N13 C38 C39 116.7(8) . . ?
C37 C38 C39 123.3(9) . . ?
N14 C39 C38 116.2(8) . . ?
N14 C39 C40 123.1(8) . . ?
C40 C39 C38 120.7(9) . . ?
C39 C40 H40 121.5 . . ?
C39 C40 C41 117.0(8) . . ?
C41 C40 H40 121.5 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.3(8) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 122.1 . . ?
C41 C42 C43 115.7(8) . . ?
C43 C42 H42 122.1 . . ?
N14 C43 C42 125.4(9) . . ?
N14 C43 H43 117.3 . . ?
C42 C43 H43 117.3 . . ?
N15 C44 C33 109.9(6) . . ?
N15 C44 C45 120.8(7) . . ?
C45 C44 C33 129.3(8) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(7) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.9(7) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.3(8) . . ?
C48 C47 H47 120.9 . . ?
N15 C48 C47 122.6(7) . . ?
N15 C48 C49 110.0(7) . . ?
C47 C48 C49 127.3(8) . . ?
N16 C49 C48 113.5(7) . . ?
N16 C49 C50 121.8(7) . . ?
C50 C49 C48 124.7(8) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.3(8) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 121.3 . . ?
C50 C51 C52 117.3(8) . . ?
C52 C51 H51 121.3 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(8) . . ?
C53 C52 H52 119.7 . . ?
N16 C53 C52 122.0(8) . . ?
N16 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C62 C61 H61 127.6 . . ?
C63 C61 H61 127.6 . . ?
C63 C61 C62 104.7(7) . . ?
N21 C62 C61 109.4(7) . . ?
N21 C62 C64 112.6(7) . . ?
C61 C62 C64 138.0(8) . . ?
N22 C63 C61 109.1(7) . . ?
N22 C63 C74 121.1(8) . . ?
N22 C63 Fe3 53.0(6) . . ?
C61 C63 C74 129.8(9) . . ?
C61 C63 Fe3 156.7(7) . . ?
C74 C63 Fe3 69.5(6) . . ?
N23 C64 C62 111.2(7) . . ?
N23 C64 C65 120.8(7) . . ?
C65 C64 C62 128.0(8) . . ?
C64 C65 H65 120.8 . . ?
C66 C65 C64 118.4(7) . . ?
C66 C65 H65 120.8 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.7(7) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.9 . . ?
C66 C67 C68 118.3(8) . . ?
C68 C67 H67 120.9 . . ?
N23 C68 C67 122.4(8) . . ?
N23 C68 C69 110.3(7) . . ?
C67 C68 C69 127.3(9) . . ?
N24 C69 C68 113.7(7) . . ?
N24 C69 C70 121.2(8) . . ?
C70 C69 C68 125.1(8) . . ?
C69 C70 H70 119.2 . . ?
C69 C70 C71 121.5(8) . . ?
C71 C70 H70 119.2 . . ?
C70 C71 H71 121.5 . . ?
C70 C71 C72 117.1(8) . . ?
C72 C71 H71 121.5 . . ?
C71 C72 H72 120.3 . . ?
C73 C72 C71 119.5(8) . . ?
C73 C72 H72 120.3 . . ?
N24 C73 H73 118.6 . . ?
C72 C73 N24 122.8(8) . . ?
C72 C73 H73 118.6 . . ?
N25 C74 C63 117.5(8) . . ?
N25 C74 C75 122.2(9) . . ?
N25 C74 Fe3 47.2(5) . . ?
C63 C74 Fe3 75.7(6) . . ?
C75 C74 C63 120.3(9) . . ?
C75 C74 Fe3 154.5(7) . . ?
C74 C75 H75 121.1 . . ?
C74 C75 C76 117.7(9) . . ?
C76 C75 H75 121.1 . . ?
C75 C76 H76 119.6 . . ?
C77 C76 C75 120.8(9) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 H77 120.3 . . ?
C76 C77 C78 119.4(9) . . ?
C78 C77 H77 120.3 . . ?
N25 C78 C77 120.4(9) . . ?
N25 C78 C79 116.1(9) . . ?
C77 C78 C79 123.5(9) . . ?
N26 C79 C78 116.4(9) . . ?
N26 C79 C80 120.3(9) . . ?
C80 C79 C78 123.3(10) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.2(9) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 120.3 . . ?
C82 C81 C80 119.5(9) . . ?
C82 C81 H81 120.3 . . ?
C81 C82 H82 121.0 . . ?
C81 C82 C83 118.0(10) . . ?
C83 C82 H82 121.0 . . ?
N26 C83 C82 123.5(11) . . ?
N26 C83 H83 118.2 . . ?
C82 C83 H83 118.2 . . ?
C92 C91 H91 127.6 . . ?
C93 C91 H91 127.6 . . ?
C93 C91 C92 104.8(7) . . ?
N31 C92 C91 107.9(7) . . ?
N31 C92 C94 121.2(8) . . ?
N31 C92 Fe3 53.1(5) . . ?
C91 C92 C94 130.8(8) . . ?
C91 C92 Fe3 159.7(7) . . ?
C94 C92 Fe3 69.1(6) . . ?
N32 C93 C91 109.9(7) . . ?
N32 C93 C104 114.1(7) . . ?
C91 C93 C104 135.9(9) . . ?
N33 C94 C92 116.2(8) . . ?
N33 C94 C95 124.8(8) . . ?
N33 C94 Fe3 48.4(5) . . ?
C92 C94 Fe3 74.2(6) . . ?
C95 C94 C92 119.0(8) . . ?
C95 C94 Fe3 151.2(8) . . ?
C94 C95 H95 121.2 . . ?
C94 C95 C96 117.6(8) . . ?
C96 C95 H95 121.2 . . ?
C95 C96 H96 120.8 . . ?
C97 C96 C95 118.3(8) . . ?
C97 C96 H96 120.8 . . ?
C96 C97 H97 119.6 . . ?
C98 C97 C96 120.8(9) . . ?
C98 C97 H97 119.6 . . ?
N33 C98 C99A 117.0(8) . . ?
C97 C98 N33 121.3(8) . . ?
C97 C98 C99A 121.7(9) . . ?
N34A C99A C98 117.4(9) . . ?
N34A C99A C10B 119.1(8) . . ?
C10B C99A C98 123.3(9) . . ?
C12A C11A H11A 119.3 . . ?
C12A C11A C10B 121.3(10) . . ?
C10B C11A H11A 119.3 . . ?
C11A C12A H12A 121.7 . . ?
C11A C12A C0AA 116.6(9) . . ?
C0AA C12A H12A 121.7 . . ?
C0AA N34A C99A 118.4(8) . . ?
C99A C10B H10B 120.1 . . ?
C11A C10B C99A 119.7(9) . . ?
C11A C10B H10B 120.1 . . ?
N35 C104 C93 110.8(7) . . ?
N35 C104 C105 121.2(7) . . ?
C105 C104 C93 128.1(8) . . ?
C104 C105 H105 120.5 . . ?
C106 C105 C104 118.9(7) . . ?
C106 C105 H105 120.5 . . ?
C105 C106 H106 119.8 . . ?
C105 C106 C107 120.4(8) . . ?
C107 C106 H106 119.8 . . ?
C106 C107 H107 120.8 . . ?
C108 C107 C106 118.5(8) . . ?
C108 C107 H107 120.8 . . ?
N35 C108 C107 121.5(7) . . ?
N35 C108 C109 109.8(7) . . ?
C107 C108 C109 128.7(9) . . ?
N36 C109 C108 112.6(8) . . ?
N36 C109 C110 122.4(8) . . ?
C110 C109 C108 125.0(9) . . ?
C109 C110 H110 120.8 . . ?
C109 C110 C111 118.4(8) . . ?
C111 C110 H110 120.8 . . ?
C110 C111 H111 120.1 . . ?
C112 C111 C110 119.8(9) . . ?
C112 C111 H111 120.1 . . ?
C111 C112 H112 121.0 . . ?
C111 C112 C113 118.1(9) . . ?
C113 C112 H112 121.0 . . ?
N36 C113 C112 123.2(8) . . ?
N36 C113 H113 118.4 . . ?
C112 C113 H113 118.4 . . ?
F11 B1 F12 112.6(11) . . ?
F11 B1 F13 110.7(8) . . ?
F11 B1 F14 107.6(7) . . ?
F12 B1 F13 108.9(8) . . ?
F12 B1 F14 109.8(9) . . ?
F14 B1 F13 107.2(9) . . ?
F21 B2 F23 108.8(9) . . ?
F22 B2 F21 110.9(10) . . ?
F22 B2 F23 107.2(10) . . ?
F22 B2 F24 108.2(9) . . ?
F24 B2 F21 109.8(10) . . ?
F24 B2 F23 111.9(10) . . ?
F31 B3 F32 109.6(7) . . ?
F31 B3 F33 112.3(8) . . ?
F31 B3 F34 108.7(8) . . ?
F32 B3 F34 106.7(8) . . ?
F33 B3 F32 110.8(8) . . ?
F33 B3 F34 108.5(7) . . ?
F6 B0AA F5 105.7(8) . . ?
F6 B0AA F1 111.8(8) . . ?
F6 B0AA F2 111.2(7) . . ?
F1 B0AA F5 109.1(7) . . ?
F1 B0AA F2 112.8(8) . . ?
F2 B0AA F5 105.9(8) . . ?
C12A C0AA H0AA 117.6 . . ?
N34A C0AA C12A 124.8(9) . . ?
N34A C0AA H0AA 117.6 . . ?
N25 Fe3 N22 98.3(6) . . ?
N25 Fe3 N31 102.8(7) . . ?
N31 Fe3 N22 102.7(7) . . ?
N33 Fe3 N22 101.9(7) . . ?
N33 Fe3 N25 143.5(9) . . ?
N33 Fe3 N31 102.0(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -170.2(5) . . . . ?
Fe1 N1 C2 C1 172.6(5) . . . . ?
Fe1 N1 C2 C4 -4.8(8) . . . . ?
Fe1 N3 C4 C2 2.3(8) . . . . ?
Fe1 N3 C4 C5 -177.0(6) . . . . ?
Fe1 N3 C8 C7 176.2(6) . . . . ?
Fe1 N3 C8 C9 -3.6(8) . . . . ?
Fe1 N4 C9 C8 0.3(8) . . . . ?
Fe1 N4 C9 C10 -178.0(6) . . . . ?
Fe1 N4 C13 C12 179.0(6) . . . . ?
Fe1 N32 C93 C91 170.4(5) . . . . ?
Fe1 N32 C93 C104 -7.3(8) . . . . ?
Fe1 N35 C104 C93 6.2(8) . . . . ?
Fe1 N35 C104 C105 -173.7(5) . . . . ?
Fe1 N35 C108 C107 174.0(5) . . . . ?
Fe1 N35 C108 C109 -5.7(8) . . . . ?
Fe1 N36 C109 C108 -4.6(8) . . . . ?
Fe1 N36 C109 C110 176.8(6) . . . . ?
Fe1 N36 C113 C112 -176.6(6) . . . . ?
Fe2 N12 C33 C31 171.8(5) . . . . ?
Fe2 N12 C33 C44 -5.4(8) . . . . ?
Fe2 N15 C44 C33 4.1(8) . . . . ?
Fe2 N15 C44 C45 -175.2(6) . . . . ?
Fe2 N15 C48 C47 175.8(6) . . . . ?
Fe2 N15 C48 C49 -2.3(8) . . . . ?
Fe2 N16 C49 C48 -4.3(8) . . . . ?
Fe2 N16 C49 C50 177.4(6) . . . . ?
Fe2 N16 C53 C52 -177.2(7) . . . . ?
Fe2 N21 N22 C63 -172.2(6) . . . . ?
Fe2 N21 N22 Fe3 41.4(16) . . . . ?
Fe2 N21 C62 C61 174.0(5) . . . . ?
Fe2 N21 C62 C64 -6.5(8) . . . . ?
Fe2 N23 C64 C62 2.9(8) . . . . ?
Fe2 N23 C64 C65 -179.2(5) . . . . ?
Fe2 N23 C68 C67 179.2(5) . . . . ?
Fe2 N23 C68 C69 -0.4(8) . . . . ?
Fe2 N24 C69 C68 -1.7(8) . . . . ?
Fe2 N24 C69 C70 176.9(6) . . . . ?
Fe2 N24 C73 C72 -176.4(6) . . . . ?
N1 Fe1 N3 C4 -3.8(5) . . . . ?
N1 Fe1 N3 C8 -176.4(6) . . . . ?
N1 Fe1 N35 C104 -100.2(5) . . . . ?
N1 Fe1 N35 C108 88.9(6) . . . . ?
N1 N2 C3 C1 -2.4(8) . . . . ?
N1 N2 C3 C14 178.5(6) . . . . ?
N1 C2 C4 N3 1.8(9) . . . . ?
N1 C2 C4 C5 -179.0(7) . . . . ?
N2 N1 C2 C1 -2.1(8) . . . . ?
N2 N1 C2 C4 -179.6(6) . . . . ?
N2 C3 C14 N5 38.0(10) . . . . ?
N2 C3 C14 C15 -138.8(7) . . . . ?
N3 C4 C5 C6 3.3(11) . . . . ?
N3 C8 C9 N4 1.9(9) . . . . ?
N3 C8 C9 C10 -179.9(7) . . . . ?
N4 Fe1 N3 C4 175.7(6) . . . . ?
N4 Fe1 N3 C8 3.0(6) . . . . ?
N4 Fe1 N35 C104 81.3(5) . . . . ?
N4 Fe1 N35 C108 -89.6(6) . . . . ?
N4 C9 C10 C11 -2.7(12) . . . . ?
N5 C14 C15 C16 -0.7(11) . . . . ?
N5 C18 C19 N6 -17.1(10) . . . . ?
N5 C18 C19 C20 165.1(7) . . . . ?
N6 C19 C20 C21 -2.3(11) . . . . ?
N11 N12 C33 C31 -2.1(8) . . . . ?
N11 N12 C33 C44 -179.2(6) . . . . ?
N11 C32 C34 N13 31.4(10) . . . . ?
N11 C32 C34 C35 -148.2(7) . . . . ?
N12 Fe2 N15 C44 -5.5(5) . . . . ?
N12 Fe2 N15 C48 -178.9(6) . . . . ?
N12 Fe2 N23 C64 -98.0(5) . . . . ?
N12 Fe2 N23 C68 86.0(6) . . . . ?
N12 N11 C32 C31 -0.6(8) . . . . ?
N12 N11 C32 C34 178.0(6) . . . . ?
N12 C33 C44 N15 1.1(9) . . . . ?
N12 C33 C44 C45 -179.8(7) . . . . ?
N13 C34 C35 C36 -0.5(11) . . . . ?
N13 C38 C39 N14 -2.4(10) . . . . ?
N13 C38 C39 C40 -179.6(7) . . . . ?
N14 C39 C40 C41 0.1(12) . . . . ?
N15 C44 C45 C46 0.4(11) . . . . ?
N15 C48 C49 N16 4.1(9) . . . . ?
N15 C48 C49 C50 -177.6(8) . . . . ?
N16 Fe2 N15 C44 173.5(6) . . . . ?
N16 Fe2 N15 C48 0.1(5) . . . . ?
N16 Fe2 N23 C64 83.9(5) . . . . ?
N16 Fe2 N23 C68 -92.0(6) . . . . ?
N16 C49 C50 C51 -0.1(13) . . . . ?
N21 Fe2 N15 C44 -98.2(5) . . . . ?
N21 Fe2 N15 C48 88.4(6) . . . . ?
N21 Fe2 N23 C64 -5.1(5) . . . . ?
N21 Fe2 N23 C68 179.0(6) . . . . ?
N21 N22 C63 C61 -1.1(9) . . . . ?
N21 N22 C63 C74 -178.8(7) . . . . ?
N21 N22 C63 Fe3 -164.1(8) . . . . ?
N21 C62 C64 N23 2.4(9) . . . . ?
N21 C62 C64 C65 -175.2(7) . . . . ?
N22 N21 C62 C61 -1.1(8) . . . . ?
N22 N21 C62 C64 178.4(6) . . . . ?
N22 C63 C74 N25 34.9(11) . . . . ?
N22 C63 C74 C75 -145.8(8) . . . . ?
N22 C63 C74 Fe3 12.5(7) . . . . ?
N23 C64 C65 C66 2.4(10) . . . . ?
N23 C68 C69 N24 1.3(9) . . . . ?
N23 C68 C69 C70 -177.2(7) . . . . ?
N24 Fe2 N15 C44 81.7(5) . . . . ?
N24 Fe2 N15 C48 -91.7(6) . . . . ?
N24 Fe2 N23 C64 175.6(5) . . . . ?
N24 Fe2 N23 C68 -0.4(5) . . . . ?
N24 C69 C70 C71 -0.7(12) . . . . ?
N25 C74 C75 C76 -4.1(12) . . . . ?
N25 C78 C79 N26 0.8(11) . . . . ?
N25 C78 C79 C80 -179.7(7) . . . . ?
N26 C79 C80 C81 0.2(13) . . . . ?
N31 N32 C93 C91 -2.8(8) . . . . ?
N31 N32 C93 C104 179.4(6) . . . . ?
N31 C92 C94 N33 35.5(10) . . . . ?
N31 C92 C94 C95 -141.4(8) . . . . ?
N31 C92 C94 Fe3 10.8(7) . . . . ?
N32 Fe1 N3 C4 -96.1(6) . . . . ?
N32 Fe1 N3 C8 91.3(6) . . . . ?
N32 Fe1 N35 C104 -8.0(5) . . . . ?
N32 Fe1 N35 C108 -178.9(6) . . . . ?
N32 N31 C92 C91 -0.2(8) . . . . ?
N32 N31 C92 C94 175.2(6) . . . . ?
N32 N31 C92 Fe3 -172.1(7) . . . . ?
N32 C93 C104 N35 1.1(9) . . . . ?
N32 C93 C104 C105 -179.0(7) . . . . ?
N33 C94 C95 C96 4.4(14) . . . . ?
N33 C98 C99A N34A -21.1(12) . . . . ?
N33 C98 C99A C10B 163.5(9) . . . . ?
N35 C104 C105 C106 1.0(11) . . . . ?
N35 C108 C109 N36 6.3(9) . . . . ?
N35 C108 C109 C110 -175.2(7) . . . . ?
N36 Fe1 N3 C4 83.5(6) . . . . ?
N36 Fe1 N3 C8 -89.2(6) . . . . ?
N36 Fe1 N35 C104 173.6(6) . . . . ?
N36 Fe1 N35 C108 2.7(5) . . . . ?
N36 C109 C110 C111 -0.8(12) . . . . ?
C1 C2 C4 N3 -174.8(8) . . . . ?
C1 C2 C4 C5 4.4(15) . . . . ?
C1 C3 C14 N5 -140.8(8) . . . . ?
C1 C3 C14 C15 42.4(12) . . . . ?
C2 N1 N2 C3 2.8(8) . . . . ?
C2 C1 C3 N2 1.0(8) . . . . ?
C2 C1 C3 C14 179.9(8) . . . . ?
C2 C4 C5 C6 -175.8(8) . . . . ?
C3 C1 C2 N1 0.7(8) . . . . ?
C3 C1 C2 C4 177.4(8) . . . . ?
C3 C14 C15 C16 175.9(7) . . . . ?
C4 N3 C8 C7 3.4(11) . . . . ?
C4 N3 C8 C9 -176.4(6) . . . . ?
C4 C5 C6 C7 -1.5(12) . . . . ?
C5 C6 C7 C8 0.7(12) . . . . ?
C6 C7 C8 N3 -1.7(12) . . . . ?
C6 C7 C8 C9 178.1(8) . . . . ?
C7 C8 C9 N4 -177.9(8) . . . . ?
C7 C8 C9 C10 0.3(13) . . . . ?
C8 N3 C4 C2 175.0(6) . . . . ?
C8 N3 C4 C5 -4.3(10) . . . . ?
C8 C9 C10 C11 179.2(8) . . . . ?
C9 N4 C13 C12 -1.7(11) . . . . ?
C9 C10 C11 C12 1.8(13) . . . . ?
C10 C11 C12 C13 -0.9(13) . . . . ?
C11 C12 C13 N4 0.8(13) . . . . ?
C13 N4 C9 C8 -179.1(6) . . . . ?
C13 N4 C9 C10 2.6(11) . . . . ?
C14 N5 C18 C17 -0.6(10) . . . . ?
C14 N5 C18 C19 177.4(6) . . . . ?
C14 C15 C16 C17 -0.1(11) . . . . ?
C15 C16 C17 C18 0.5(11) . . . . ?
C16 C17 C18 N5 -0.1(11) . . . . ?
C16 C17 C18 C19 -178.1(7) . . . . ?
C17 C18 C19 N6 160.9(7) . . . . ?
C17 C18 C19 C20 -16.9(11) . . . . ?
C18 N5 C14 C3 -175.6(6) . . . . ?
C18 N5 C14 C15 1.0(11) . . . . ?
C18 C19 C20 C21 175.4(7) . . . . ?
C19 N6 C23 C22 -0.4(12) . . . . ?
C19 C20 C21 C22 0.3(12) . . . . ?
C20 C21 C22 C23 1.4(12) . . . . ?
C21 C22 C23 N6 -1.4(12) . . . . ?
C23 N6 C19 C18 -175.5(7) . . . . ?
C23 N6 C19 C20 2.3(11) . . . . ?
C31 C32 C34 N13 -150.2(8) . . . . ?
C31 C32 C34 C35 30.2(12) . . . . ?
C31 C33 C44 N15 -175.2(8) . . . . ?
C31 C33 C44 C45 3.9(14) . . . . ?
C32 N11 N12 Fe2 -170.1(5) . . . . ?
C32 N11 N12 C33 1.7(7) . . . . ?
C32 C31 C33 N12 1.7(8) . . . . ?
C32 C31 C33 C44 178.0(8) . . . . ?
C32 C34 C35 C36 179.2(7) . . . . ?
C33 C31 C32 N11 -0.6(8) . . . . ?
C33 C31 C32 C34 -179.1(7) . . . . ?
C33 C44 C45 C46 -178.6(7) . . . . ?
C34 N13 C38 C37 -2.5(10) . . . . ?
C34 N13 C38 C39 176.1(6) . . . . ?
C34 C35 C36 C37 0.0(12) . . . . ?
C35 C36 C37 C38 -0.8(12) . . . . ?
C36 C37 C38 N13 2.0(11) . . . . ?
C36 C37 C38 C39 -176.4(7) . . . . ?
C37 C38 C39 N14 176.2(7) . . . . ?
C37 C38 C39 C40 -1.0(11) . . . . ?
C38 N13 C34 C32 -177.9(6) . . . . ?
C38 N13 C34 C35 1.7(10) . . . . ?
C38 C39 C40 C41 177.1(7) . . . . ?
C39 N14 C43 C42 0.8(14) . . . . ?
C39 C40 C41 C42 0.8(13) . . . . ?
C40 C41 C42 C43 -0.9(13) . . . . ?
C41 C42 C43 N14 0.1(14) . . . . ?
C43 N14 C39 C38 -178.0(7) . . . . ?
C43 N14 C39 C40 -0.9(13) . . . . ?
C44 N15 C48 C47 2.3(11) . . . . ?
C44 N15 C48 C49 -175.8(6) . . . . ?
C44 C45 C46 C47 0.3(12) . . . . ?
C45 C46 C47 C48 0.2(11) . . . . ?
C46 C47 C48 N15 -1.5(12) . . . . ?
C46 C47 C48 C49 176.2(7) . . . . ?
C47 C48 C49 N16 -173.8(7) . . . . ?
C47 C48 C49 C50 4.5(13) . . . . ?
C48 N15 C44 C33 177.5(6) . . . . ?
C48 N15 C44 C45 -1.7(10) . . . . ?
C48 C49 C50 C51 -178.2(8) . . . . ?
C49 N16 C53 C52 0.1(12) . . . . ?
C49 C50 C51 C52 0.4(14) . . . . ?
C50 C51 C52 C53 -0.4(14) . . . . ?
C51 C52 C53 N16 0.2(14) . . . . ?
C53 N16 C49 C48 178.2(7) . . . . ?
C53 N16 C49 C50 -0.1(11) . . . . ?
C61 C62 C64 N23 -178.3(8) . . . . ?
C61 C62 C64 C65 4.1(15) . . . . ?
C61 C63 C74 N25 -142.2(8) . . . . ?
C61 C63 C74 C75 37.0(13) . . . . ?
C61 C63 C74 Fe3 -164.6(9) . . . . ?
C62 N21 N22 C63 1.4(8) . . . . ?
C62 N21 N22 Fe3 -145.0(12) . . . . ?
C62 C61 C63 N22 0.4(9) . . . . ?
C62 C61 C63 C74 177.8(8) . . . . ?
C62 C61 C63 Fe3 37(2) . . . . ?
C62 C64 C65 C66 179.9(7) . . . . ?
C63 C61 C62 N21 0.5(8) . . . . ?
C63 C61 C62 C64 -178.8(9) . . . . ?
C63 C74 C75 C76 176.7(7) . . . . ?
C64 N23 C68 C67 3.3(10) . . . . ?
C64 N23 C68 C69 -176.3(6) . . . . ?
C64 C65 C66 C67 -1.6(11) . . . . ?
C65 C66 C67 C68 1.6(11) . . . . ?
C66 C67 C68 N23 -2.4(11) . . . . ?
C66 C67 C68 C69 177.1(7) . . . . ?
C67 C68 C69 N24 -178.3(7) . . . . ?
C67 C68 C69 C70 3.2(12) . . . . ?
C68 N23 C64 C62 178.9(6) . . . . ?
C68 N23 C64 C65 -3.2(10) . . . . ?
C68 C69 C70 C71 177.7(7) . . . . ?
C69 N24 C73 C72 0.4(10) . . . . ?
C69 C70 C71 C72 1.4(12) . . . . ?
C70 C71 C72 C73 -1.2(12) . . . . ?
C71 C72 C73 N24 0.3(12) . . . . ?
C73 N24 C69 C68 -178.8(6) . . . . ?
C73 N24 C69 C70 -0.2(10) . . . . ?
C74 N25 C78 C77 -1.3(11) . . . . ?
C74 N25 C78 C79 179.1(7) . . . . ?
C74 N25 Fe3 N22 18.2(7) . . . . ?
C74 N25 Fe3 N31 123.3(7) . . . . ?
C74 N25 Fe3 N33 -105.1(15) . . . . ?
C74 C75 C76 C77 2.8(13) . . . . ?
C75 C76 C77 C78 -1.0(13) . . . . ?
C76 C77 C78 N25 0.2(13) . . . . ?
C76 C77 C78 C79 179.8(8) . . . . ?
C77 C78 C79 N26 -178.8(8) . . . . ?
C77 C78 C79 C80 0.7(13) . . . . ?
C78 N25 C74 C63 -177.4(7) . . . . ?
C78 N25 C74 C75 3.4(11) . . . . ?
C78 N25 C74 Fe3 -147.2(9) . . . . ?
C78 N25 Fe3 N22 159.9(8) . . . . ?
C78 N25 Fe3 N31 -94.9(10) . . . . ?
C78 N25 Fe3 N33 37(2) . . . . ?
C78 C79 C80 C81 -179.3(8) . . . . ?
C79 N26 C83 C82 -1.7(16) . . . . ?
C79 C80 C81 C82 -0.2(13) . . . . ?
C80 C81 C82 C83 -0.7(14) . . . . ?
C81 C82 C83 N26 1.7(16) . . . . ?
C83 N26 C79 C78 -179.8(8) . . . . ?
C83 N26 C79 C80 0.7(14) . . . . ?
C91 C92 C94 N33 -150.2(8) . . . . ?
C91 C92 C94 C95 32.9(13) . . . . ?
C91 C92 C94 Fe3 -174.9(9) . . . . ?
C91 C93 C104 N35 -175.9(8) . . . . ?
C91 C93 C104 C105 4.1(14) . . . . ?
C92 N31 N32 Fe1 -169.0(5) . . . . ?
C92 N31 N32 C93 1.9(7) . . . . ?
C92 C91 C93 N32 2.6(8) . . . . ?
C92 C91 C93 C104 179.7(8) . . . . ?
C92 C94 C95 C96 -179.0(8) . . . . ?
C93 C91 C92 N31 -1.4(8) . . . . ?
C93 C91 C92 C94 -176.3(7) . . . . ?
C93 C91 C92 Fe3 18(2) . . . . ?
C93 C104 C105 C106 -178.9(7) . . . . ?
C94 N33 C98 C97 -0.2(12) . . . . ?
C94 N33 C98 C99A 178.6(7) . . . . ?
C94 N33 Fe3 N22 128.3(7) . . . . ?
C94 N33 Fe3 N25 -109.4(15) . . . . ?
C94 N33 Fe3 N31 22.4(8) . . . . ?
C94 C95 C96 C97 -5.3(14) . . . . ?
C95 C96 C97 C98 3.7(14) . . . . ?
C96 C97 C98 N33 -0.9(14) . . . . ?
C96 C97 C98 C99A -179.6(9) . . . . ?
C97 C98 C99A N34A 157.7(9) . . . . ?
C97 C98 C99A C10B -17.7(14) . . . . ?
C98 N33 C94 C92 -178.3(7) . . . . ?
C98 N33 C94 C95 -1.6(12) . . . . ?
C98 N33 C94 Fe3 -145.7(9) . . . . ?
C98 N33 Fe3 N22 -94.3(10) . . . . ?
C98 N33 Fe3 N25 28(2) . . . . ?
C98 N33 Fe3 N31 159.8(8) . . . . ?
C98 C99A N34A C0AA -179.4(9) . . . . ?
C98 C99A C10B C11A 178.3(10) . . . . ?
C99A N34A C0AA C12A 2.1(18) . . . . ?
C11A C12A C0AA N34A 0.6(19) . . . . ?
C12A C11A C10B C99A -0.1(18) . . . . ?
N34A C99A C10B C11A 2.9(16) . . . . ?
C10B C99A N34A C0AA -3.8(15) . . . . ?
C10B C11A C12A C0AA -1.6(18) . . . . ?
C104 N35 C108 C107 3.1(11) . . . . ?
C104 N35 C108 C109 -176.5(6) . . . . ?
C104 C105 C106 C107 0.2(11) . . . . ?
C105 C106 C107 C108 0.3(11) . . . . ?
C106 C107 C108 N35 -2.0(11) . . . . ?
C106 C107 C108 C109 177.7(7) . . . . ?
C107 C108 C109 N36 -173.4(7) . . . . ?
C107 C108 C109 C110 5.2(13) . . . . ?
C108 N35 C104 C93 177.3(6) . . . . ?
C108 N35 C104 C105 -2.7(10) . . . . ?
C108 C109 C110 C111 -179.2(8) . . . . ?
C109 N36 C113 C112 -1.3(12) . . . . ?
C109 C110 C111 C112 0.8(13) . . . . ?
C110 C111 C112 C113 -1.0(13) . . . . ?
C111 C112 C113 N36 1.3(13) . . . . ?
C113 N36 C109 C108 179.6(6) . . . . ?
C113 N36 C109 C110 1.1(11) . . . . ?
Fe3 N22 C63 C61 162.9(7) . . . . ?
Fe3 N22 C63 C74 -14.7(9) . . . . ?
Fe3 N25 C74 C63 -30.2(9) . . . . ?
Fe3 N25 C74 C75 150.5(8) . . . . ?
Fe3 N25 C78 C77 -136.9(10) . . . . ?
Fe3 N25 C78 C79 43.5(12) . . . . ?
Fe3 N31 N32 Fe1 30.1(19) . . . . ?
Fe3 N31 N32 C93 -159.0(14) . . . . ?
Fe3 N31 C92 C91 171.9(7) . . . . ?
Fe3 N31 C92 C94 -12.6(8) . . . . ?
Fe3 N33 C94 C92 -32.6(9) . . . . ?
Fe3 N33 C94 C95 144.1(9) . . . . ?
Fe3 N33 C98 C97 -131.3(10) . . . . ?
Fe3 N33 C98 C99A 47.5(12) . . . . ?
Fe3 C63 C74 N25 22.4(7) . . . . ?
Fe3 C63 C74 C75 -158.4(8) . . . . ?
Fe3 C74 C75 C76 53(2) . . . . ?
Fe3 C92 C94 N33 24.7(7) . . . . ?
Fe3 C92 C94 C95 -152.2(9) . . . . ?
Fe3 C94 C95 C96 69.9(18) . . . . ?

_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 
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data_tr_2013_fe3_100k_-50ps
_database_code_depnum_ccdc_archive 'CCDC 1942222'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_100k_-50ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_100k_-50ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_100k_-50ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.305 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_100k_-50ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        280 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT088_tr_2013_fe3_100k_-50ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.78 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_100k_-50ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_-50ps 
;
PROBLEM: Hirshfeld Test Diff for    N36      --C113     .        5.3 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_100k_-50ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N25      .       0.18 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_100k_-50ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_100k_-50ps 
;
PROBLEM: Large Average Ueq of Residue Including       F11      0.108 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_100k_-50ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01343 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_100k_-50ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    100.454 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT978_tr_2013_fe3_100k_-50ps 
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 05:27 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H61 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H61 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1966.75
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3998
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3045
_diffrn_reflns_av_unetI/netI     0.2291
_diffrn_reflns_Laue_measured_fraction_full 0.693
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143764
_diffrn_reflns_point_group_measured_fraction_full 0.693
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        22.942
_diffrn_reflns_theta_max         22.942
_diffrn_reflns_theta_min         1.725
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.693
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5496
_reflns_number_total             8505
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1941
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.069
_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)+(0.1298P)²+3.7679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2100
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42),
 C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53),
  C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71), C72(H72),
 C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83),
  C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A), C10B(H10B),
 C105(H105), C106(H106), C107(H107), C110(H110), C111(H111), C112(H112),
 C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50139(5) 0.17469(7) 0.26897(4) 0.0558(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48520(5) 0.59253(7) 0.23133(4) 0.0531(4) Uani 1 1 d . . . . .
N1 N 0.4946(3) 0.2473(4) 0.2065(3) 0.0558(17) Uani 1 1 d . . . . .
N2 N 0.4502(3) 0.2880(4) 0.1669(3) 0.0520(16) Uani 1 1 d . . . . .
N3 N 0.5809(3) 0.1731(4) 0.2718(3) 0.0587(17) Uani 1 1 d . . . . .
N4 N 0.5365(3) 0.1003(4) 0.3330(3) 0.0601(18) Uani 1 1 d . . . . .
N5 N 0.3892(3) 0.4161(4) 0.0883(3) 0.0532(17) Uani 1 1 d . . . . .
N6 N 0.2948(3) 0.4979(4) 0.1035(2) 0.0593(17) Uani 1 1 d . . . . .
N11 N 0.3919(3) 0.4418(4) 0.1984(3) 0.0518(16) Uani 1 1 d . . . . .
H11 H 0.394767 0.426641 0.167075 0.062 Uiso 1 1 calc R . . . .
N12 N 0.4266(3) 0.5024(4) 0.2319(2) 0.0468(15) Uani 1 1 d . . . . .
N13 N 0.3256(3) 0.2872(4) 0.1571(3) 0.0557(17) Uani 1 1 d . . . . .
N14 N 0.3580(4) 0.1887(4) 0.0885(3) 0.075(2) Uani 1 1 d . . . . .
N15 N 0.4798(3) 0.6118(4) 0.2998(2) 0.0516(16) Uani 1 1 d . . . . .
N16 N 0.5411(3) 0.6914(4) 0.2548(3) 0.0577(17) Uani 1 1 d . . . . .
N21 N 0.5536(3) 0.5127(4) 0.2483(3) 0.0532(16) Uani 1 1 d . . . . .
N22 N 0.5920(3) 0.4720(4) 0.2923(3) 0.0554(16) Uani 1 1 d . . . . .
N23 N 0.4893(3) 0.5783(4) 0.1620(3) 0.0496(16) Uani 1 1 d . . . . .
N24 N 0.4180(3) 0.6663(4) 0.1892(3) 0.0549(17) Uani 1 1 d . . . . .
N25 N 0.6669(3) 0.3406(4) 0.3587(3) 0.0643(18) Uani 1 1 d . . . . .
N26 N 0.6308(4) 0.2582(6) 0.4309(3) 0.096(3) Uani 1 1 d . . . . .
N31 N 0.5396(3) 0.3332(4) 0.3447(3) 0.0570(17) Uani 1 1 d . . . . .
N32 N 0.5005(3) 0.2727(4) 0.3154(2) 0.0524(16) Uani 1 1 d . . . . .
N33 N 0.5903(3) 0.4893(5) 0.4012(3) 0.0614(17) Uani 1 1 d . . . . .
N35 N 0.4217(3) 0.1678(4) 0.2674(3) 0.0527(16) Uani 1 1 d . . . . .
N36 N 0.4727(4) 0.0765(4) 0.2199(3) 0.0585(17) Uani 1 1 d . . . . .
C1 C 0.5315(4) 0.2980(5) 0.1449(3) 0.060(2) Uani 1 1 d . . . . .
H1 H 0.558702 0.310991 0.126503 0.073 Uiso 1 1 calc R . . . .
C2 C 0.5448(4) 0.2550(5) 0.1939(3) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.4711(4) 0.3179(5) 0.1283(3) 0.058(2) Uani 1 1 d . . . . .
C4 C 0.5977(4) 0.2129(5) 0.2331(4) 0.061(2) Uani 1 1 d . . . . .
C5 C 0.6563(5) 0.2091(6) 0.2334(4) 0.068(2) Uani 1 1 d . . . . .
H5 H 0.667661 0.239389 0.206912 0.082 Uiso 1 1 calc R . . . .
C6 C 0.6980(4) 0.1602(6) 0.2732(4) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.738506 0.155795 0.274097 0.089 Uiso 1 1 calc R . . . .
C7 C 0.6812(4) 0.1177(5) 0.3119(4) 0.069(2) Uani 1 1 d . . . . .
H7 H 0.709965 0.083773 0.339223 0.082 Uiso 1 1 calc R . . . .
C8 C 0.6233(4) 0.1246(5) 0.3106(4) 0.059(2) Uani 1 1 d . . . . .
C9 C 0.5969(4) 0.0826(5) 0.3470(4) 0.062(2) Uani 1 1 d . . . . .
C10 C 0.6273(4) 0.0283(6) 0.3902(4) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.668920 0.014624 0.398315 0.084 Uiso 1 1 calc R . . . .
C11 C 0.5963(5) -0.0050(6) 0.4210(4) 0.081(3) Uani 1 1 d . . . . .
H11A H 0.616783 -0.040937 0.451466 0.097 Uiso 1 1 calc R . . . .
C12 C 0.5360(5) 0.0130(6) 0.4082(4) 0.082(3) Uani 1 1 d . . . . .
H12 H 0.514194 -0.010593 0.429269 0.098 Uiso 1 1 calc R . . . .
C13 C 0.5069(4) 0.0669(5) 0.3636(3) 0.069(2) Uani 1 1 d . . . . .
H13 H 0.465115 0.080053 0.354738 0.083 Uiso 1 1 calc R . . . .
C14 C 0.4304(4) 0.3632(5) 0.0808(3) 0.055(2) Uani 1 1 d . . . . .
C15 C 0.4324(4) 0.3479(5) 0.0289(4) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.462729 0.311109 0.024387 0.075 Uiso 1 1 calc R . . . .
C16 C 0.3901(4) 0.3866(5) -0.0152(3) 0.061(2) Uani 1 1 d . . . . .
H16 H 0.390256 0.376326 -0.050823 0.073 Uiso 1 1 calc R . . . .
C17 C 0.3479(4) 0.4399(5) -0.0073(3) 0.056(2) Uani 1 1 d . . . . .
H17 H 0.318358 0.467302 -0.037611 0.068 Uiso 1 1 calc R . . . .
C18 C 0.3479(4) 0.4546(5) 0.0449(3) 0.054(2) Uani 1 1 d . . . . .
C19 C 0.3019(4) 0.5086(5) 0.0556(3) 0.057(2) Uani 1 1 d . . . . .
C20 C 0.2659(4) 0.5656(5) 0.0165(3) 0.062(2) Uani 1 1 d . . . . .
H20 H 0.271968 0.572972 -0.017102 0.075 Uiso 1 1 calc R . . . .
C21 C 0.2213(4) 0.6111(5) 0.0273(4) 0.067(2) Uani 1 1 d . . . . .
H21 H 0.196834 0.651424 0.001337 0.080 Uiso 1 1 calc R . . . .
C22 C 0.2118(4) 0.5985(5) 0.0757(4) 0.066(2) Uani 1 1 d . . . . .
H22 H 0.179939 0.627435 0.083181 0.080 Uiso 1 1 calc R . . . .
C23 C 0.2505(4) 0.5422(6) 0.1125(4) 0.070(2) Uani 1 1 d . . . . .
H23 H 0.245368 0.534328 0.146499 0.084 Uiso 1 1 calc R . . . .
C31 C 0.3610(4) 0.4469(5) 0.2673(3) 0.056(2) Uani 1 1 d . . . . .
H31 H 0.339416 0.436725 0.291154 0.067 Uiso 1 1 calc R . . . .
C32 C 0.3522(4) 0.4075(5) 0.2188(3) 0.055(2) Uani 1 1 d . . . . .
C33 C 0.4079(3) 0.5049(5) 0.2745(3) 0.0478(19) Uani 1 1 d . . . . .
C34 C 0.3084(4) 0.3428(6) 0.1890(3) 0.058(2) Uani 1 1 d . . . . .
C35 C 0.2528(4) 0.3379(5) 0.1941(3) 0.062(2) Uani 1 1 d . . . . .
H35 H 0.242339 0.376918 0.217458 0.074 Uiso 1 1 calc R . . . .
C36 C 0.2122(4) 0.2759(6) 0.1651(3) 0.065(2) Uani 1 1 d . . . . .
H36 H 0.173331 0.272166 0.168234 0.078 Uiso 1 1 calc R . . . .
C37 C 0.2274(4) 0.2198(5) 0.1318(3) 0.065(2) Uani 1 1 d . . . . .
H37 H 0.199511 0.176596 0.111724 0.078 Uiso 1 1 calc R . . . .
C38 C 0.2851(4) 0.2270(5) 0.1276(3) 0.056(2) Uani 1 1 d . . . . .
C39 C 0.3035(5) 0.1718(5) 0.0905(3) 0.062(2) Uani 1 1 d . . . . .
C40 C 0.2664(4) 0.1082(6) 0.0587(4) 0.070(2) Uani 1 1 d . . . . .
H40 H 0.227931 0.096186 0.061209 0.083 Uiso 1 1 calc R . . . .
C41 C 0.2866(5) 0.0624(6) 0.0233(4) 0.078(3) Uani 1 1 d . . . . .
H41 H 0.261341 0.019199 0.000350 0.094 Uiso 1 1 calc R . . . .
C42 C 0.3423(5) 0.0787(6) 0.0210(4) 0.074(3) Uani 1 1 d . . . . .
H42 H 0.357255 0.047020 -0.002674 0.089 Uiso 1 1 calc R . . . .
C43 C 0.3761(4) 0.1430(6) 0.0546(4) 0.083(3) Uani 1 1 d . . . . .
H43 H 0.415119 0.155294 0.053236 0.100 Uiso 1 1 calc R . . . .
C44 C 0.4392(4) 0.5679(5) 0.3152(3) 0.052(2) Uani 1 1 d . . . . .
C45 C 0.4320(4) 0.5865(5) 0.3634(3) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.403407 0.554685 0.374012 0.073 Uiso 1 1 calc R . . . .
C46 C 0.4661(4) 0.6510(5) 0.3965(3) 0.065(2) Uani 1 1 d . . . . .
H46 H 0.461392 0.663521 0.430256 0.078 Uiso 1 1 calc R . . . .
C47 C 0.5072(4) 0.6977(5) 0.3806(3) 0.065(2) Uani 1 1 d . . . . .
H47 H 0.531293 0.742483 0.402946 0.078 Uiso 1 1 calc R . . . .
C48 C 0.5119(4) 0.6773(5) 0.3316(3) 0.058(2) Uani 1 1 d . . . . .
C49 C 0.5501(4) 0.7217(6) 0.3057(3) 0.065(2) Uani 1 1 d . . . . .
C50 C 0.5905(4) 0.7890(6) 0.3286(4) 0.078(3) Uani 1 1 d . . . . .
H50 H 0.596058 0.809150 0.364235 0.094 Uiso 1 1 calc R . . . .
C51 C 0.6222(5) 0.8262(6) 0.2994(4) 0.086(3) Uani 1 1 d . . . . .
H51 H 0.650188 0.872219 0.314231 0.104 Uiso 1 1 calc R . . . .
C52 C 0.6120(4) 0.7943(6) 0.2474(4) 0.085(3) Uani 1 1 d . . . . .
H52 H 0.633417 0.818935 0.226275 0.102 Uiso 1 1 calc R . . . .
C53 C 0.5720(4) 0.7284(6) 0.2263(4) 0.072(2) Uani 1 1 d . . . . .
H53 H 0.565787 0.708171 0.190543 0.087 Uiso 1 1 calc R . . . .
C61 C 0.6250(4) 0.4448(5) 0.2253(4) 0.060(2) Uani 1 1 d . . . . .
H61 H 0.648442 0.423682 0.205051 0.071 Uiso 1 1 calc R . . . .
C62 C 0.5733(4) 0.4941(5) 0.2067(3) 0.057(2) Uani 1 1 d . . . . .
C63 C 0.6355(4) 0.4323(5) 0.2799(4) 0.062(2) Uani 1 1 d . . . . .
C64 C 0.5344(4) 0.5313(5) 0.1557(3) 0.054(2) Uani 1 1 d . . . . .
C65 C 0.5393(4) 0.5202(5) 0.1042(4) 0.060(2) Uani 1 1 d . . . . .
H65 H 0.570311 0.485174 0.099488 0.072 Uiso 1 1 calc R . . . .
C66 C 0.4970(4) 0.5624(5) 0.0610(4) 0.062(2) Uani 1 1 d . . . . .
H66 H 0.499694 0.557714 0.025887 0.075 Uiso 1 1 calc R . . . .
C67 C 0.4511(4) 0.6109(5) 0.0674(3) 0.058(2) Uani 1 1 d . . . . .
H67 H 0.421538 0.638513 0.037135 0.070 Uiso 1 1 calc R . . . .
C68 C 0.4494(4) 0.6183(5) 0.1187(4) 0.057(2) Uani 1 1 d . . . . .
C69 C 0.4067(4) 0.6700(5) 0.1353(4) 0.057(2) Uani 1 1 d . . . . .
C70 C 0.3588(5) 0.7164(5) 0.1013(4) 0.069(2) Uani 1 1 d . . . . .
H70 H 0.352428 0.718346 0.063508 0.083 Uiso 1 1 calc R . . . .
C71 C 0.3196(4) 0.7604(6) 0.1204(4) 0.075(2) Uani 1 1 d . . . . .
H71 H 0.285716 0.791713 0.096739 0.090 Uiso 1 1 calc R . . . .
C72 C 0.3320(4) 0.7568(5) 0.1759(4) 0.068(2) Uani 1 1 d . . . . .
H72 H 0.306617 0.787006 0.191162 0.082 Uiso 1 1 calc R . . . .
C73 C 0.3799(4) 0.7106(5) 0.2088(3) 0.057(2) Uani 1 1 d . . . . .
H73 H 0.387247 0.709052 0.246801 0.069 Uiso 1 1 calc R . . . .
C74 C 0.6831(4) 0.3837(5) 0.3210(4) 0.065(2) Uani 1 1 d . . . . .
C75 C 0.7408(5) 0.3806(6) 0.3203(4) 0.074(2) Uani 1 1 d . . . . .
H75 H 0.750758 0.408428 0.292246 0.088 Uiso 1 1 calc R . . . .
C76 C 0.7847(4) 0.3352(6) 0.3620(4) 0.082(3) Uani 1 1 d . . . . .
H76 H 0.825610 0.333422 0.363433 0.098 Uiso 1 1 calc R . . . .
C77 C 0.7684(5) 0.2938(6) 0.4004(4) 0.080(3) Uani 1 1 d . . . . .
H77 H 0.798235 0.263160 0.428878 0.096 Uiso 1 1 calc R . . . .
C78 C 0.7094(4) 0.2954(6) 0.3988(4) 0.071(3) Uani 1 1 d . . . . .
C79 C 0.6899(5) 0.2500(6) 0.4389(4) 0.070(2) Uani 1 1 d . . . . .
C80 C 0.7277(4) 0.2033(6) 0.4820(4) 0.076(3) Uani 1 1 d . . . . .
H80 H 0.769750 0.198499 0.487633 0.091 Uiso 1 1 calc R . . . .
C81 C 0.7042(5) 0.1637(6) 0.5166(4) 0.078(3) Uani 1 1 d . . . . .
H81 H 0.730098 0.131088 0.546648 0.094 Uiso 1 1 calc R . . . .
C82 C 0.6448(6) 0.1704(6) 0.5087(4) 0.085(3) Uani 1 1 d . . . . .
H82 H 0.627781 0.141855 0.531999 0.102 Uiso 1 1 calc R . . . .
C83 C 0.6102(5) 0.2194(7) 0.4661(4) 0.101(3) Uani 1 1 d . . . . .
H83 H 0.568466 0.226419 0.461066 0.122 Uiso 1 1 calc R . . . .
C91 C 0.4598(4) 0.3425(5) 0.3692(3) 0.058(2) Uani 1 1 d . . . . .
H91 H 0.432709 0.358741 0.387137 0.069 Uiso 1 1 calc R . . . .
C92 C 0.5166(4) 0.3761(5) 0.3773(3) 0.058(2) Uani 1 1 d . . . . .
C93 C 0.4508(4) 0.2799(5) 0.3292(3) 0.051(2) Uani 1 1 d . . . . .
C94 C 0.5526(4) 0.4417(5) 0.4171(3) 0.063(2) Uani 1 1 d . . . . .
C95 C 0.5471(4) 0.4450(6) 0.4660(4) 0.082(3) Uani 1 1 d . . . . .
H95 H 0.520934 0.406181 0.475387 0.098 Uiso 1 1 calc R . . . .
C96 C 0.5813(5) 0.5077(7) 0.5030(4) 0.086(3) Uani 1 1 d . . . . .
H96 H 0.577366 0.514859 0.537530 0.104 Uiso 1 1 calc R . . . .
C97 C 0.6207(4) 0.5583(6) 0.4879(4) 0.079(3) Uani 1 1 d . . . . .
H97 H 0.645010 0.600636 0.512350 0.094 Uiso 1 1 calc R . . . .
C98 C 0.6247(4) 0.5476(6) 0.4376(4) 0.064(2) Uani 1 1 d . . . . .
C99A C 0.6677(4) 0.5993(6) 0.4204(4) 0.075(2) Uani 1 1 d . . . . .
C11A C 0.7348(5) 0.7179(7) 0.4294(5) 0.110(4) Uani 1 1 d . . . . .
H11B H 0.753060 0.769944 0.447346 0.132 Uiso 1 1 calc R . . . .
C12A C 0.7493(5) 0.6877(7) 0.3875(4) 0.097(3) Uani 1 1 d . . . . .
H12A H 0.776817 0.718121 0.374682 0.116 Uiso 1 1 calc R . . . .
N34A N 0.6839(4) 0.5669(5) 0.3801(3) 0.095(3) Uani 1 1 d . . . . .
C10B C 0.6944(5) 0.6747(7) 0.4464(4) 0.097(3) Uani 1 1 d . . . . .
H10B H 0.684589 0.696427 0.476078 0.117 Uiso 1 1 calc R . . . .
C104 C 0.4031(4) 0.2198(5) 0.3006(3) 0.056(2) Uani 1 1 d . . . . .
C105 C 0.3463(4) 0.2104(5) 0.3047(3) 0.060(2) Uani 1 1 d . . . . .
H105 H 0.333915 0.246697 0.328115 0.073 Uiso 1 1 calc R . . . .
C106 C 0.3087(4) 0.1475(6) 0.2740(3) 0.065(2) Uani 1 1 d . . . . .
H106 H 0.269181 0.141011 0.275358 0.078 Uiso 1 1 calc R . . . .
C107 C 0.3277(4) 0.0926(5) 0.2407(3) 0.064(2) Uani 1 1 d . . . . .
H107 H 0.301639 0.048126 0.219899 0.077 Uiso 1 1 calc R . . . .
C108 C 0.3843(4) 0.1040(5) 0.2386(3) 0.058(2) Uani 1 1 d . . . . .
C109 C 0.4141(4) 0.0538(5) 0.2085(3) 0.060(2) Uani 1 1 d . . . . .
C110 C 0.3865(4) -0.0111(6) 0.1714(3) 0.069(2) Uani 1 1 d . . . . .
H110 H 0.344946 -0.025423 0.163065 0.082 Uiso 1 1 calc R . . . .
C111 C 0.4216(5) -0.0540(6) 0.1470(4) 0.084(3) Uani 1 1 d . . . . .
H111 H 0.404156 -0.099930 0.122132 0.101 Uiso 1 1 calc R . . . .
C112 C 0.4811(5) -0.0316(6) 0.1581(4) 0.082(3) Uani 1 1 d . . . . .
H112 H 0.505324 -0.060634 0.141119 0.098 Uiso 1 1 calc R . . . .
C113 C 0.5041(4) 0.0345(5) 0.1948(4) 0.067(2) Uani 1 1 d . . . . .
H113 H 0.545229 0.051077 0.202629 0.080 Uiso 1 1 calc R . . . .
B1 B 0.5412(6) 0.8031(7) 0.0833(4) 0.072(3) Uani 1 1 d . . . . .
F11 F 0.4900(3) 0.7997(3) 0.0932(3) 0.1026(18) Uani 1 1 d . . . . .
F12 F 0.5320(5) 0.8074(5) 0.0298(3) 0.182(4) Uani 1 1 d . . . . .
F13 F 0.5788(2) 0.7319(3) 0.10598(19) 0.0750(13) Uani 1 1 d . . . . .
F14 F 0.5721(2) 0.8780(3) 0.1080(3) 0.111(2) Uani 1 1 d . . . . .
B2 B 0.7907(5) 0.9178(8) 0.3666(5) 0.079(3) Uani 1 1 d . . . . .
F21 F 0.7471(2) 0.9198(3) 0.38937(18) 0.0781(14) Uani 1 1 d . . . . .
F22 F 0.8399(3) 0.8744(4) 0.3991(4) 0.156(3) Uani 1 1 d . . . . .
F23 F 0.7693(3) 0.8753(5) 0.3184(3) 0.160(3) Uani 1 1 d . . . . .
F24 F 0.8086(2) 1.0014(3) 0.3614(2) 0.0844(14) Uani 1 1 d . . . . .
B3 B 0.2140(5) 0.9302(6) 0.1319(4) 0.063(3) Uani 1 1 d . . . . .
F31 F 0.1670(2) 0.8731(3) 0.11601(18) 0.0925(16) Uani 1 1 d . . . . .
F32 F 0.2506(2) 0.9137(3) 0.18488(18) 0.0681(12) Uani 1 1 d . . . . .
F33 F 0.2467(2) 0.9267(3) 0.09749(18) 0.0732(13) Uani 1 1 d . . . . .
F34 F 0.1908(2) 1.0148(3) 0.12991(19) 0.0803(14) Uani 1 1 d . . . . .
B0AA B 0.5505(5) 0.8063(7) 0.5136(4) 0.063(3) Uani 1 1 d . . . . .
F5 F 0.4994(3) 0.8541(4) 0.4821(3) 0.119(2) Uani 1 1 d . . . . .
F6 F 0.5308(3) 0.7247(3) 0.51470(19) 0.0949(17) Uani 1 1 d . . . . .
F1 F 0.5731(2) 0.8400(3) 0.5646(2) 0.0855(15) Uani 1 1 d . . . . .
F2 F 0.5907(2) 0.8100(3) 0.4871(2) 0.0931(17) Uani 1 1 d . . . . .
C0AA C 0.7228(5) 0.6116(8) 0.3641(5) 0.115(4) Uani 1 1 d . . . . .
H0AA H 0.732831 0.589153 0.334595 0.138 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6082(7) 0.4091(9) 0.3623(6) 0.081(7) Uani 0.093(5) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.943(6) . ?
Fe1 N3 1.848(7) . ?
Fe1 N4 1.956(7) . ?
Fe1 N32 1.942(6) . ?
Fe1 N35 1.867(6) . ?
Fe1 N36 1.942(7) . ?
Fe2 N12 1.957(6) . ?
Fe2 N15 1.869(6) . ?
Fe2 N16 1.960(6) . ?
Fe2 N21 1.946(6) . ?
Fe2 N23 1.869(6) . ?
Fe2 N24 1.942(6) . ?
N1 N2 1.339(8) . ?
N1 C2 1.342(9) . ?
N2 C3 1.353(9) . ?
N3 C4 1.360(10) . ?
N3 C8 1.366(10) . ?
N4 C9 1.364(10) . ?
N4 C13 1.338(10) . ?
N5 C14 1.332(9) . ?
N5 C18 1.345(9) . ?
N6 C19 1.336(9) . ?
N6 C23 1.335(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.342(8) . ?
N11 C32 1.339(9) . ?
N12 C33 1.341(8) . ?
N13 C34 1.354(9) . ?
N13 C38 1.357(9) . ?
N14 C39 1.327(10) . ?
N14 C43 1.319(10) . ?
N15 C44 1.344(9) . ?
N15 C48 1.354(9) . ?
N16 C49 1.358(10) . ?
N16 C53 1.342(10) . ?
N21 N22 1.342(8) . ?
N21 C62 1.361(9) . ?
N22 C63 1.330(10) . ?
N22 Fe3 1.990(15) . ?
N23 C64 1.342(9) . ?
N23 C68 1.340(10) . ?
N24 C69 1.347(9) . ?
N24 C73 1.363(9) . ?
N25 C74 1.353(10) . ?
N25 C78 1.359(10) . ?
N25 Fe3 1.766(16) . ?
N26 C79 1.337(11) . ?
N26 C83 1.328(11) . ?
N31 N32 1.341(8) . ?
N31 C92 1.337(9) . ?
N31 Fe3 1.911(16) . ?
N32 C93 1.348(9) . ?
N33 C94 1.328(10) . ?
N33 C98 1.351(10) . ?
N33 Fe3 1.742(15) . ?
N35 C104 1.363(9) . ?
N35 C108 1.355(10) . ?
N36 C109 1.349(10) . ?
N36 C113 1.322(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(11) . ?
C1 C3 1.367(11) . ?
C2 C4 1.455(12) . ?
C3 C14 1.453(11) . ?
C4 C5 1.379(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.357(11) . ?
C8 C9 1.461(11) . ?
C9 C10 1.386(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(11) . ?
C11 H11A 0.9500 . ?
C11 C12 1.368(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.359(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(10) . ?
C18 C19 1.468(11) . ?
C19 C20 1.387(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.358(10) . ?
C31 C33 1.378(10) . ?
C32 C34 1.446(11) . ?
C33 C44 1.436(10) . ?
C34 C35 1.365(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.363(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.405(11) . ?
C38 C39 1.469(11) . ?
C39 C40 1.377(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.359(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.364(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.367(10) . ?
C48 C49 1.473(11) . ?
C49 C50 1.389(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.370(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.360(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.368(11) . ?
C61 C63 1.378(11) . ?
C62 C64 1.445(11) . ?
C63 C74 1.456(12) . ?
C63 Fe3 2.493(16) . ?
C64 C65 1.407(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.370(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.369(10) . ?
C68 C69 1.463(11) . ?
C69 C70 1.365(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.375(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.353(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.367(11) . ?
C74 Fe3 2.408(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.396(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.359(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.375(12) . ?
C78 C79 1.466(12) . ?
C79 C80 1.368(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.364(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.344(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.356(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.379(11) . ?
C91 C93 1.383(10) . ?
C92 C94 1.483(11) . ?
C92 Fe3 2.381(17) . ?
C93 C104 1.443(11) . ?
C94 C95 1.336(11) . ?
C94 Fe3 2.317(16) . ?
C95 H95 0.9500 . ?
C95 C96 1.402(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.370(12) . ?
C97 H97 0.9500 . ?
C97 C98 1.369(11) . ?
C98 C99A 1.477(12) . ?
C99A N34A 1.341(10) . ?
C99A C10B 1.376(12) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.345(13) . ?
C11A C10B 1.358(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.365(13) . ?
N34A C0AA 1.326(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.387(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.362(11) . ?
C106 H106 0.9500 . ?
C106 C107 1.398(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.365(11) . ?
C108 C109 1.453(11) . ?
C109 C110 1.383(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.379(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.372(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.372(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.321(12) . ?
B1 F12 1.345(11) . ?
B1 F13 1.401(12) . ?
B1 F14 1.393(11) . ?
B2 F21 1.360(11) . ?
B2 F22 1.349(13) . ?
B2 F23 1.353(13) . ?
B2 F24 1.372(12) . ?
B3 F31 1.357(10) . ?
B3 F32 1.376(11) . ?
B3 F33 1.381(10) . ?
B3 F34 1.401(10) . ?
B0AA F5 1.403(11) . ?
B0AA F6 1.339(10) . ?
B0AA F1 1.356(10) . ?
B0AA F2 1.361(11) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 160.7(3) . . ?
N3 Fe1 N1 79.7(3) . . ?
N3 Fe1 N4 81.0(3) . . ?
N3 Fe1 N32 102.7(3) . . ?
N3 Fe1 N35 175.9(3) . . ?
N3 Fe1 N36 97.3(3) . . ?
N32 Fe1 N1 94.0(3) . . ?
N32 Fe1 N4 90.5(3) . . ?
N32 Fe1 N36 160.0(3) . . ?
N35 Fe1 N1 103.4(3) . . ?
N35 Fe1 N4 95.8(3) . . ?
N35 Fe1 N32 79.8(3) . . ?
N35 Fe1 N36 80.2(3) . . ?
N36 Fe1 N1 88.8(3) . . ?
N36 Fe1 N4 93.4(3) . . ?
N12 Fe2 N16 160.3(3) . . ?
N15 Fe2 N12 79.4(3) . . ?
N15 Fe2 N16 80.9(3) . . ?
N15 Fe2 N21 102.2(3) . . ?
N15 Fe2 N24 97.8(3) . . ?
N21 Fe2 N12 94.7(2) . . ?
N21 Fe2 N16 90.4(3) . . ?
N23 Fe2 N12 101.8(3) . . ?
N23 Fe2 N15 177.4(3) . . ?
N23 Fe2 N16 97.8(3) . . ?
N23 Fe2 N21 80.0(3) . . ?
N23 Fe2 N24 80.0(3) . . ?
N24 Fe2 N12 88.9(2) . . ?
N24 Fe2 N16 92.8(2) . . ?
N24 Fe2 N21 160.0(3) . . ?
N2 N1 Fe1 137.0(6) . . ?
N2 N1 C2 106.4(6) . . ?
C2 N1 Fe1 116.2(6) . . ?
N1 N2 C3 110.4(6) . . ?
C4 N3 Fe1 121.5(6) . . ?
C4 N3 C8 118.2(7) . . ?
C8 N3 Fe1 120.0(6) . . ?
C9 N4 Fe1 115.5(6) . . ?
C13 N4 Fe1 126.0(6) . . ?
C13 N4 C9 118.5(7) . . ?
C14 N5 C18 119.3(6) . . ?
C23 N6 C19 118.0(7) . . ?
N12 N11 H11 124.4 . . ?
C32 N11 H11 124.4 . . ?
C32 N11 N12 111.2(6) . . ?
N11 N12 Fe2 138.9(5) . . ?
C33 N12 Fe2 115.3(5) . . ?
C33 N12 N11 105.2(5) . . ?
C34 N13 C38 118.5(7) . . ?
C43 N14 C39 118.1(7) . . ?
C44 N15 Fe2 120.6(5) . . ?
C44 N15 C48 119.1(6) . . ?
C48 N15 Fe2 119.9(5) . . ?
C49 N16 Fe2 115.4(5) . . ?
C53 N16 Fe2 126.1(6) . . ?
C53 N16 C49 118.5(7) . . ?
N22 N21 Fe2 137.8(5) . . ?
N22 N21 C62 106.0(6) . . ?
C62 N21 Fe2 116.0(6) . . ?
N21 N22 Fe3 150.6(6) . . ?
C63 N22 N21 110.2(6) . . ?
C63 N22 Fe3 95.3(7) . . ?
C64 N23 Fe2 119.9(6) . . ?
C68 N23 Fe2 120.6(5) . . ?
C68 N23 C64 119.4(6) . . ?
C69 N24 Fe2 116.2(6) . . ?
C69 N24 C73 117.7(7) . . ?
C73 N24 Fe2 126.1(6) . . ?
C74 N25 C78 119.7(8) . . ?
C74 N25 Fe3 100.2(7) . . ?
C78 N25 Fe3 129.7(8) . . ?
C83 N26 C79 117.7(8) . . ?
N32 N31 Fe3 155.5(7) . . ?
C92 N31 N32 110.9(6) . . ?
C92 N31 Fe3 92.6(7) . . ?
N31 N32 Fe1 137.7(6) . . ?
N31 N32 C93 105.9(6) . . ?
C93 N32 Fe1 115.8(6) . . ?
C94 N33 C98 116.3(7) . . ?
C94 N33 Fe3 97.1(7) . . ?
C98 N33 Fe3 132.3(8) . . ?
C104 N35 Fe1 120.1(6) . . ?
C108 N35 Fe1 120.2(5) . . ?
C108 N35 C104 119.2(7) . . ?
C109 N36 Fe1 115.9(5) . . ?
C113 N36 Fe1 125.8(6) . . ?
C113 N36 C109 118.2(7) . . ?
C2 C1 H1 127.1 . . ?
C3 C1 H1 127.1 . . ?
C3 C1 C2 105.8(7) . . ?
N1 C2 C1 110.0(7) . . ?
N1 C2 C4 113.3(7) . . ?
C1 C2 C4 136.6(8) . . ?
N2 C3 C1 107.4(7) . . ?
N2 C3 C14 120.0(8) . . ?
C1 C3 C14 132.6(8) . . ?
N3 C4 C2 108.9(7) . . ?
N3 C4 C5 122.1(8) . . ?
C5 C4 C2 128.9(8) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.1(8) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(8) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(8) . . ?
C8 C7 H7 120.2 . . ?
N3 C8 C9 111.1(8) . . ?
C7 C8 N3 121.6(8) . . ?
C7 C8 C9 127.3(9) . . ?
N4 C9 C8 112.3(8) . . ?
N4 C9 C10 121.9(8) . . ?
C10 C9 C8 125.8(9) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.7(8) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11A 119.8 . . ?
C10 C11 C12 120.3(9) . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.9(8) . . ?
C13 C12 H12 120.5 . . ?
N4 C13 C12 121.7(8) . . ?
N4 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
N5 C14 C3 117.3(7) . . ?
N5 C14 C15 121.6(8) . . ?
C15 C14 C3 121.0(8) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(7) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.1(7) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(8) . . ?
C18 C17 H17 119.9 . . ?
N5 C18 C17 120.8(7) . . ?
N5 C18 C19 116.6(7) . . ?
C17 C18 C19 122.6(8) . . ?
N6 C19 C18 117.2(7) . . ?
N6 C19 C20 121.8(7) . . ?
C20 C19 C18 120.9(8) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.7(8) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(8) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 121.6 . . ?
C23 C22 C21 116.9(8) . . ?
C23 C22 H22 121.6 . . ?
N6 C23 C22 124.2(8) . . ?
N6 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C32 C31 H31 127.3 . . ?
C32 C31 C33 105.4(7) . . ?
C33 C31 H31 127.3 . . ?
N11 C32 C31 107.7(7) . . ?
N11 C32 C34 121.3(7) . . ?
C31 C32 C34 131.0(8) . . ?
N12 C33 C31 110.6(6) . . ?
N12 C33 C44 114.0(7) . . ?
C31 C33 C44 135.4(7) . . ?
N13 C34 C32 117.1(7) . . ?
N13 C34 C35 122.3(8) . . ?
C35 C34 C32 120.7(8) . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(8) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(8) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.7(8) . . ?
C38 C37 H37 120.6 . . ?
N13 C38 C37 120.9(7) . . ?
N13 C38 C39 117.2(8) . . ?
C37 C38 C39 121.8(8) . . ?
N14 C39 C38 115.5(8) . . ?
N14 C39 C40 122.0(8) . . ?
C40 C39 C38 122.5(9) . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.3(8) . . ?
C41 C40 H40 120.8 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(9) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 121.5 . . ?
C41 C42 C43 117.0(8) . . ?
C43 C42 H42 121.5 . . ?
N14 C43 C42 124.2(9) . . ?
N14 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
N15 C44 C33 110.2(6) . . ?
N15 C44 C45 120.7(7) . . ?
C45 C44 C33 129.1(8) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(7) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(7) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 121.2 . . ?
C48 C47 C46 117.6(8) . . ?
C48 C47 H47 121.2 . . ?
N15 C48 C47 122.6(7) . . ?
N15 C48 C49 111.0(7) . . ?
C47 C48 C49 126.4(8) . . ?
N16 C49 C48 112.7(8) . . ?
N16 C49 C50 121.6(7) . . ?
C50 C49 C48 125.6(8) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(8) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 121.2 . . ?
C50 C51 C52 117.6(8) . . ?
C52 C51 H51 121.2 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.1(8) . . ?
C53 C52 H52 119.5 . . ?
N16 C53 C52 121.5(8) . . ?
N16 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C62 C61 H61 127.5 . . ?
C62 C61 C63 105.0(7) . . ?
C63 C61 H61 127.5 . . ?
N21 C62 C61 110.0(7) . . ?
N21 C62 C64 112.1(7) . . ?
C61 C62 C64 137.9(8) . . ?
N22 C63 C61 108.7(7) . . ?
N22 C63 C74 120.7(8) . . ?
N22 C63 Fe3 52.7(5) . . ?
C61 C63 C74 130.6(9) . . ?
C61 C63 Fe3 156.3(7) . . ?
C74 C63 Fe3 69.5(6) . . ?
N23 C64 C62 111.6(7) . . ?
N23 C64 C65 121.4(8) . . ?
C65 C64 C62 126.9(8) . . ?
C64 C65 H65 121.6 . . ?
C66 C65 C64 116.9(7) . . ?
C66 C65 H65 121.6 . . ?
C65 C66 H66 119.1 . . ?
C67 C66 C65 121.8(7) . . ?
C67 C66 H66 119.1 . . ?
C66 C67 H67 121.2 . . ?
C68 C67 C66 117.7(8) . . ?
C68 C67 H67 121.2 . . ?
N23 C68 C67 122.8(7) . . ?
N23 C68 C69 110.3(7) . . ?
C67 C68 C69 127.0(9) . . ?
N24 C69 C68 112.9(8) . . ?
N24 C69 C70 121.3(8) . . ?
C70 C69 C68 125.8(8) . . ?
C69 C70 H70 119.2 . . ?
C69 C70 C71 121.6(8) . . ?
C71 C70 H70 119.2 . . ?
C70 C71 H71 121.7 . . ?
C70 C71 C72 116.5(8) . . ?
C72 C71 H71 121.7 . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.8(8) . . ?
C73 C72 H72 119.6 . . ?
N24 C73 H73 118.9 . . ?
C72 C73 N24 122.1(7) . . ?
C72 C73 H73 118.9 . . ?
N25 C74 C63 116.8(8) . . ?
N25 C74 C75 122.2(9) . . ?
N25 C74 Fe3 46.2(5) . . ?
C63 C74 Fe3 75.9(6) . . ?
C75 C74 C63 121.0(9) . . ?
C75 C74 Fe3 154.5(7) . . ?
C74 C75 H75 120.9 . . ?
C74 C75 C76 118.1(9) . . ?
C76 C75 H75 120.9 . . ?
C75 C76 H76 120.4 . . ?
C77 C76 C75 119.3(9) . . ?
C77 C76 H76 120.4 . . ?
C76 C77 H77 119.4 . . ?
C76 C77 C78 121.2(9) . . ?
C78 C77 H77 119.4 . . ?
N25 C78 C77 119.5(9) . . ?
N25 C78 C79 117.8(9) . . ?
C77 C78 C79 122.7(9) . . ?
N26 C79 C78 114.5(9) . . ?
N26 C79 C80 121.1(9) . . ?
C80 C79 C78 124.4(10) . . ?
C79 C80 H80 120.5 . . ?
C81 C80 C79 119.0(9) . . ?
C81 C80 H80 120.5 . . ?
C80 C81 H81 119.7 . . ?
C82 C81 C80 120.6(9) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 121.3 . . ?
C81 C82 C83 117.4(10) . . ?
C83 C82 H82 121.3 . . ?
N26 C83 C82 124.1(10) . . ?
N26 C83 H83 117.9 . . ?
C82 C83 H83 117.9 . . ?
C92 C91 H91 127.6 . . ?
C92 C91 C93 104.8(7) . . ?
C93 C91 H91 127.6 . . ?
N31 C92 C91 108.0(7) . . ?
N31 C92 C94 121.7(8) . . ?
N31 C92 Fe3 53.3(6) . . ?
C91 C92 C94 130.1(8) . . ?
C91 C92 Fe3 160.3(7) . . ?
C94 C92 Fe3 69.3(6) . . ?
N32 C93 C91 110.3(7) . . ?
N32 C93 C104 113.5(7) . . ?
C91 C93 C104 136.1(8) . . ?
N33 C94 C92 115.5(7) . . ?
N33 C94 C95 125.8(8) . . ?
N33 C94 Fe3 48.2(6) . . ?
C92 C94 Fe3 74.0(6) . . ?
C95 C94 C92 118.5(8) . . ?
C95 C94 Fe3 150.8(8) . . ?
C94 C95 H95 121.2 . . ?
C94 C95 C96 117.7(8) . . ?
C96 C95 H95 121.2 . . ?
C95 C96 H96 121.0 . . ?
C97 C96 C95 118.1(8) . . ?
C97 C96 H96 121.0 . . ?
C96 C97 H97 120.1 . . ?
C98 C97 C96 119.8(9) . . ?
C98 C97 H97 120.1 . . ?
N33 C98 C97 122.2(8) . . ?
N33 C98 C99A 116.4(8) . . ?
C97 C98 C99A 121.4(9) . . ?
N34A C99A C98 117.3(9) . . ?
N34A C99A C10B 119.6(8) . . ?
C10B C99A C98 122.9(9) . . ?
C12A C11A H11B 119.6 . . ?
C12A C11A C10B 120.8(10) . . ?
C10B C11A H11B 119.6 . . ?
C11A C12A H12A 121.5 . . ?
C11A C12A C0AA 117.0(9) . . ?
C0AA C12A H12A 121.5 . . ?
C0AA N34A C99A 118.7(8) . . ?
C99A C10B H10B 120.0 . . ?
C11A C10B C99A 119.9(9) . . ?
C11A C10B H10B 120.0 . . ?
N35 C104 C93 109.9(7) . . ?
N35 C104 C105 121.7(7) . . ?
C105 C104 C93 128.4(8) . . ?
C104 C105 H105 121.0 . . ?
C106 C105 C104 118.1(8) . . ?
C106 C105 H105 121.0 . . ?
C105 C106 H106 119.6 . . ?
C105 C106 C107 120.9(8) . . ?
C107 C106 H106 119.6 . . ?
C106 C107 H107 120.7 . . ?
C108 C107 C106 118.7(8) . . ?
C108 C107 H107 120.7 . . ?
N35 C108 C107 121.5(7) . . ?
N35 C108 C109 110.1(7) . . ?
C107 C108 C109 128.5(9) . . ?
N36 C109 C108 113.3(8) . . ?
N36 C109 C110 122.1(8) . . ?
C110 C109 C108 124.6(9) . . ?
C109 C110 H110 121.3 . . ?
C111 C110 C109 117.4(8) . . ?
C111 C110 H110 121.3 . . ?
C110 C111 H111 119.4 . . ?
C112 C111 C110 121.2(9) . . ?
C112 C111 H111 119.4 . . ?
C111 C112 H112 121.5 . . ?
C111 C112 C113 117.0(8) . . ?
C113 C112 H112 121.5 . . ?
N36 C113 C112 124.0(8) . . ?
N36 C113 H113 118.0 . . ?
C112 C113 H113 118.0 . . ?
F11 B1 F12 112.8(11) . . ?
F11 B1 F13 111.7(8) . . ?
F11 B1 F14 107.7(7) . . ?
F12 B1 F13 109.1(8) . . ?
F12 B1 F14 108.0(9) . . ?
F14 B1 F13 107.3(9) . . ?
F21 B2 F24 109.2(9) . . ?
F22 B2 F21 110.3(10) . . ?
F22 B2 F23 107.8(10) . . ?
F22 B2 F24 107.4(9) . . ?
F23 B2 F21 109.5(9) . . ?
F23 B2 F24 112.6(10) . . ?
F31 B3 F32 110.1(7) . . ?
F31 B3 F33 110.9(8) . . ?
F31 B3 F34 108.8(8) . . ?
F32 B3 F33 111.1(8) . . ?
F32 B3 F34 107.8(8) . . ?
F33 B3 F34 108.1(7) . . ?
F6 B0AA F5 105.7(8) . . ?
F6 B0AA F1 110.7(8) . . ?
F6 B0AA F2 111.0(8) . . ?
F1 B0AA F5 109.7(8) . . ?
F1 B0AA F2 112.8(8) . . ?
F2 B0AA F5 106.5(8) . . ?
C12A C0AA H0AA 118.1 . . ?
N34A C0AA C12A 123.9(9) . . ?
N34A C0AA H0AA 118.1 . . ?
N25 Fe3 N22 97.9(7) . . ?
N25 Fe3 N31 103.6(8) . . ?
N31 Fe3 N22 101.7(7) . . ?
N33 Fe3 N22 101.0(8) . . ?
N33 Fe3 N25 143.9(10) . . ?
N33 Fe3 N31 102.3(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -169.6(5) . . . . ?
Fe1 N1 C2 C1 171.8(5) . . . . ?
Fe1 N1 C2 C4 -5.3(8) . . . . ?
Fe1 N3 C4 C2 1.6(8) . . . . ?
Fe1 N3 C4 C5 -177.2(6) . . . . ?
Fe1 N3 C8 C7 176.0(6) . . . . ?
Fe1 N3 C8 C9 -2.6(8) . . . . ?
Fe1 N4 C9 C8 0.6(8) . . . . ?
Fe1 N4 C9 C10 -177.7(6) . . . . ?
Fe1 N4 C13 C12 178.9(6) . . . . ?
Fe1 N32 C93 C91 170.0(5) . . . . ?
Fe1 N32 C93 C104 -8.2(8) . . . . ?
Fe1 N35 C104 C93 5.4(8) . . . . ?
Fe1 N35 C104 C105 -173.3(5) . . . . ?
Fe1 N35 C108 C107 174.0(6) . . . . ?
Fe1 N35 C108 C109 -5.2(8) . . . . ?
Fe1 N36 C109 C108 -4.2(8) . . . . ?
Fe1 N36 C109 C110 175.6(6) . . . . ?
Fe1 N36 C113 C112 -176.3(6) . . . . ?
Fe2 N12 C33 C31 171.8(5) . . . . ?
Fe2 N12 C33 C44 -6.2(8) . . . . ?
Fe2 N15 C44 C33 4.4(8) . . . . ?
Fe2 N15 C44 C45 -175.1(6) . . . . ?
Fe2 N15 C48 C47 176.2(6) . . . . ?
Fe2 N15 C48 C49 -3.0(8) . . . . ?
Fe2 N16 C49 C48 -4.4(9) . . . . ?
Fe2 N16 C49 C50 177.2(7) . . . . ?
Fe2 N16 C53 C52 -176.7(7) . . . . ?
Fe2 N21 N22 C63 -172.4(6) . . . . ?
Fe2 N21 N22 Fe3 39.3(16) . . . . ?
Fe2 N21 C62 C61 173.9(5) . . . . ?
Fe2 N21 C62 C64 -6.2(8) . . . . ?
Fe2 N23 C64 C62 2.5(8) . . . . ?
Fe2 N23 C64 C65 -179.2(5) . . . . ?
Fe2 N23 C68 C67 179.0(5) . . . . ?
Fe2 N23 C68 C69 0.2(8) . . . . ?
Fe2 N24 C69 C68 -1.6(8) . . . . ?
Fe2 N24 C69 C70 176.8(6) . . . . ?
Fe2 N24 C73 C72 -176.2(6) . . . . ?
N1 Fe1 N3 C4 -3.5(5) . . . . ?
N1 Fe1 N3 C8 -177.5(6) . . . . ?
N1 Fe1 N35 C104 -99.5(5) . . . . ?
N1 Fe1 N35 C108 88.9(5) . . . . ?
N1 N2 C3 C1 -1.9(8) . . . . ?
N1 N2 C3 C14 179.1(6) . . . . ?
N1 C2 C4 N3 2.5(9) . . . . ?
N1 C2 C4 C5 -178.9(7) . . . . ?
N2 N1 C2 C1 -2.3(8) . . . . ?
N2 N1 C2 C4 -179.3(6) . . . . ?
N2 C3 C14 N5 37.6(10) . . . . ?
N2 C3 C14 C15 -139.0(7) . . . . ?
N3 C4 C5 C6 2.7(12) . . . . ?
N3 C8 C9 N4 1.1(9) . . . . ?
N3 C8 C9 C10 179.4(7) . . . . ?
N4 Fe1 N3 C4 176.3(6) . . . . ?
N4 Fe1 N3 C8 2.3(5) . . . . ?
N4 Fe1 N35 C104 81.6(5) . . . . ?
N4 Fe1 N35 C108 -90.0(6) . . . . ?
N4 C9 C10 C11 -2.9(12) . . . . ?
N5 C14 C15 C16 -1.6(11) . . . . ?
N5 C18 C19 N6 -16.6(10) . . . . ?
N5 C18 C19 C20 165.9(7) . . . . ?
N6 C19 C20 C21 -0.9(11) . . . . ?
N11 N12 C33 C31 -0.9(8) . . . . ?
N11 N12 C33 C44 -178.8(6) . . . . ?
N11 C32 C34 N13 32.7(10) . . . . ?
N11 C32 C34 C35 -148.4(7) . . . . ?
N12 Fe2 N15 C44 -6.1(5) . . . . ?
N12 Fe2 N15 C48 -178.5(6) . . . . ?
N12 Fe2 N23 C64 -97.4(5) . . . . ?
N12 Fe2 N23 C68 86.0(6) . . . . ?
N12 N11 C32 C31 0.1(8) . . . . ?
N12 N11 C32 C34 178.0(6) . . . . ?
N12 C33 C44 N15 1.4(9) . . . . ?
N12 C33 C44 C45 -179.1(7) . . . . ?
N13 C34 C35 C36 -1.5(11) . . . . ?
N13 C38 C39 N14 -2.0(10) . . . . ?
N13 C38 C39 C40 179.6(7) . . . . ?
N14 C39 C40 C41 -1.2(12) . . . . ?
N15 C44 C45 C46 0.6(11) . . . . ?
N15 C48 C49 N16 4.6(10) . . . . ?
N15 C48 C49 C50 -177.0(8) . . . . ?
N16 Fe2 N15 C44 172.9(6) . . . . ?
N16 Fe2 N15 C48 0.6(5) . . . . ?
N16 Fe2 N23 C64 84.4(5) . . . . ?
N16 Fe2 N23 C68 -92.3(6) . . . . ?
N16 C49 C50 C51 -0.1(14) . . . . ?
N21 Fe2 N15 C44 -98.7(5) . . . . ?
N21 Fe2 N15 C48 89.0(6) . . . . ?
N21 Fe2 N23 C64 -4.6(5) . . . . ?
N21 Fe2 N23 C68 178.7(6) . . . . ?
N21 N22 C63 C61 -1.7(9) . . . . ?
N21 N22 C63 C74 179.8(6) . . . . ?
N21 N22 C63 Fe3 -165.0(8) . . . . ?
N21 C62 C64 N23 2.5(9) . . . . ?
N21 C62 C64 C65 -175.7(7) . . . . ?
N22 N21 C62 C61 -2.2(8) . . . . ?
N22 N21 C62 C64 177.7(6) . . . . ?
N22 C63 C74 N25 35.2(11) . . . . ?
N22 C63 C74 C75 -146.4(8) . . . . ?
N22 C63 C74 Fe3 12.9(7) . . . . ?
N23 C64 C65 C66 2.3(10) . . . . ?
N23 C68 C69 N24 0.9(9) . . . . ?
N23 C68 C69 C70 -177.4(7) . . . . ?
N24 Fe2 N15 C44 81.3(6) . . . . ?
N24 Fe2 N15 C48 -91.0(6) . . . . ?
N24 Fe2 N23 C64 175.8(5) . . . . ?
N24 Fe2 N23 C68 -0.8(5) . . . . ?
N24 C69 C70 C71 -0.8(12) . . . . ?
N25 C74 C75 C76 -3.7(12) . . . . ?
N25 C78 C79 N26 0.4(11) . . . . ?
N25 C78 C79 C80 -178.8(8) . . . . ?
N26 C79 C80 C81 0.9(13) . . . . ?
N31 N32 C93 C91 -2.6(8) . . . . ?
N31 N32 C93 C104 179.1(5) . . . . ?
N31 C92 C94 N33 35.4(10) . . . . ?
N31 C92 C94 C95 -141.1(8) . . . . ?
N31 C92 C94 Fe3 10.3(7) . . . . ?
N32 Fe1 N3 C4 -95.3(6) . . . . ?
N32 Fe1 N3 C8 90.8(6) . . . . ?
N32 Fe1 N35 C104 -7.8(5) . . . . ?
N32 Fe1 N35 C108 -179.4(6) . . . . ?
N32 N31 C92 C91 0.0(8) . . . . ?
N32 N31 C92 C94 175.2(6) . . . . ?
N32 N31 C92 Fe3 -172.8(7) . . . . ?
N32 C93 C104 N35 2.1(8) . . . . ?
N32 C93 C104 C105 -179.3(7) . . . . ?
N33 C94 C95 C96 4.1(14) . . . . ?
N33 C98 C99A N34A -21.2(12) . . . . ?
N33 C98 C99A C10B 163.3(9) . . . . ?
N35 C104 C105 C106 -0.4(11) . . . . ?
N35 C108 C109 N36 5.8(9) . . . . ?
N35 C108 C109 C110 -174.0(7) . . . . ?
N36 Fe1 N3 C4 84.0(6) . . . . ?
N36 Fe1 N3 C8 -90.0(6) . . . . ?
N36 Fe1 N35 C104 174.1(6) . . . . ?
N36 Fe1 N35 C108 2.5(5) . . . . ?
N36 C109 C110 C111 1.6(12) . . . . ?
C1 C2 C4 N3 -173.5(8) . . . . ?
C1 C2 C4 C5 5.1(15) . . . . ?
C1 C3 C14 N5 -141.1(8) . . . . ?
C1 C3 C14 C15 42.3(12) . . . . ?
C2 N1 N2 C3 2.6(8) . . . . ?
C2 C1 C3 N2 0.5(8) . . . . ?
C2 C1 C3 C14 179.3(8) . . . . ?
C2 C4 C5 C6 -175.8(8) . . . . ?
C3 C1 C2 N1 1.1(8) . . . . ?
C3 C1 C2 C4 177.2(8) . . . . ?
C3 C14 C15 C16 174.8(7) . . . . ?
C4 N3 C8 C7 1.8(11) . . . . ?
C4 N3 C8 C9 -176.8(6) . . . . ?
C4 C5 C6 C7 -0.9(12) . . . . ?
C5 C6 C7 C8 -0.3(12) . . . . ?
C6 C7 C8 N3 -0.1(12) . . . . ?
C6 C7 C8 C9 178.2(8) . . . . ?
C7 C8 C9 N4 -177.3(7) . . . . ?
C7 C8 C9 C10 0.9(13) . . . . ?
C8 N3 C4 C2 175.7(6) . . . . ?
C8 N3 C4 C5 -3.1(11) . . . . ?
C8 C9 C10 C11 179.0(8) . . . . ?
C9 N4 C13 C12 -1.6(11) . . . . ?
C9 C10 C11 C12 1.8(13) . . . . ?
C10 C11 C12 C13 -0.7(13) . . . . ?
C11 C12 C13 N4 0.6(13) . . . . ?
C13 N4 C9 C8 -178.9(6) . . . . ?
C13 N4 C9 C10 2.7(11) . . . . ?
C14 N5 C18 C17 -0.2(10) . . . . ?
C14 N5 C18 C19 177.0(6) . . . . ?
C14 C15 C16 C17 1.1(11) . . . . ?
C15 C16 C17 C18 -0.1(11) . . . . ?
C16 C17 C18 N5 -0.4(11) . . . . ?
C16 C17 C18 C19 -177.3(7) . . . . ?
C17 C18 C19 N6 160.5(7) . . . . ?
C17 C18 C19 C20 -17.0(11) . . . . ?
C18 N5 C14 C3 -175.4(6) . . . . ?
C18 N5 C14 C15 1.2(10) . . . . ?
C18 C19 C20 C21 176.4(7) . . . . ?
C19 N6 C23 C22 -0.3(12) . . . . ?
C19 C20 C21 C22 -1.5(12) . . . . ?
C20 C21 C22 C23 2.9(12) . . . . ?
C21 C22 C23 N6 -2.0(12) . . . . ?
C23 N6 C19 C18 -175.7(7) . . . . ?
C23 N6 C19 C20 1.8(11) . . . . ?
C31 C32 C34 N13 -150.0(8) . . . . ?
C31 C32 C34 C35 28.9(13) . . . . ?
C31 C33 C44 N15 -175.9(8) . . . . ?
C31 C33 C44 C45 3.6(14) . . . . ?
C32 N11 N12 Fe2 -169.4(6) . . . . ?
C32 N11 N12 C33 0.5(7) . . . . ?
C32 C31 C33 N12 0.9(8) . . . . ?
C32 C31 C33 C44 178.3(8) . . . . ?
C32 C34 C35 C36 179.7(7) . . . . ?
C33 C31 C32 N11 -0.6(8) . . . . ?
C33 C31 C32 C34 -178.2(8) . . . . ?
C33 C44 C45 C46 -178.8(7) . . . . ?
C34 N13 C38 C37 -2.7(10) . . . . ?
C34 N13 C38 C39 175.7(6) . . . . ?
C34 C35 C36 C37 0.3(12) . . . . ?
C35 C36 C37 C38 -0.3(12) . . . . ?
C36 C37 C38 N13 1.6(11) . . . . ?
C36 C37 C38 C39 -176.8(7) . . . . ?
C37 C38 C39 N14 176.5(7) . . . . ?
C37 C38 C39 C40 -1.9(11) . . . . ?
C38 N13 C34 C32 -178.4(6) . . . . ?
C38 N13 C34 C35 2.7(10) . . . . ?
C38 C39 C40 C41 177.1(7) . . . . ?
C39 N14 C43 C42 0.0(14) . . . . ?
C39 C40 C41 C42 1.6(13) . . . . ?
C40 C41 C42 C43 -1.1(13) . . . . ?
C41 C42 C43 N14 0.4(14) . . . . ?
C43 N14 C39 C38 -177.9(7) . . . . ?
C43 N14 C39 C40 0.5(12) . . . . ?
C44 N15 C48 C47 3.7(11) . . . . ?
C44 N15 C48 C49 -175.4(6) . . . . ?
C44 C45 C46 C47 0.7(12) . . . . ?
C45 C46 C47 C48 0.2(12) . . . . ?
C46 C47 C48 N15 -2.5(12) . . . . ?
C46 C47 C48 C49 176.5(8) . . . . ?
C47 C48 C49 N16 -174.5(7) . . . . ?
C47 C48 C49 C50 3.8(14) . . . . ?
C48 N15 C44 C33 176.8(6) . . . . ?
C48 N15 C44 C45 -2.7(10) . . . . ?
C48 C49 C50 C51 -178.3(8) . . . . ?
C49 N16 C53 C52 0.5(12) . . . . ?
C49 C50 C51 C52 0.2(14) . . . . ?
C50 C51 C52 C53 0.0(15) . . . . ?
C51 C52 C53 N16 -0.4(14) . . . . ?
C53 N16 C49 C48 178.1(7) . . . . ?
C53 N16 C49 C50 -0.3(12) . . . . ?
C61 C62 C64 N23 -177.7(9) . . . . ?
C61 C62 C64 C65 4.1(15) . . . . ?
C61 C63 C74 N25 -143.0(8) . . . . ?
C61 C63 C74 C75 35.4(13) . . . . ?
C61 C63 C74 Fe3 -165.3(10) . . . . ?
C62 N21 N22 C63 2.4(8) . . . . ?
C62 N21 N22 Fe3 -146.0(12) . . . . ?
C62 C61 C63 N22 0.3(9) . . . . ?
C62 C61 C63 C74 178.7(8) . . . . ?
C62 C61 C63 Fe3 35(2) . . . . ?
C62 C64 C65 C66 -179.7(7) . . . . ?
C63 C61 C62 N21 1.2(9) . . . . ?
C63 C61 C62 C64 -178.7(9) . . . . ?
C63 C74 C75 C76 177.9(8) . . . . ?
C64 N23 C68 C67 2.3(10) . . . . ?
C64 N23 C68 C69 -176.5(6) . . . . ?
C64 C65 C66 C67 -1.9(11) . . . . ?
C65 C66 C67 C68 1.7(11) . . . . ?
C66 C67 C68 N23 -1.9(11) . . . . ?
C66 C67 C68 C69 176.7(7) . . . . ?
C67 C68 C69 N24 -177.9(7) . . . . ?
C67 C68 C69 C70 3.8(12) . . . . ?
C68 N23 C64 C62 179.2(6) . . . . ?
C68 N23 C64 C65 -2.5(10) . . . . ?
C68 C69 C70 C71 177.4(7) . . . . ?
C69 N24 C73 C72 0.4(10) . . . . ?
C69 C70 C71 C72 1.4(12) . . . . ?
C70 C71 C72 C73 -1.1(12) . . . . ?
C71 C72 C73 N24 0.3(12) . . . . ?
C73 N24 C69 C68 -178.5(6) . . . . ?
C73 N24 C69 C70 -0.1(10) . . . . ?
C74 N25 C78 C77 -0.2(11) . . . . ?
C74 N25 C78 C79 179.8(7) . . . . ?
C74 N25 Fe3 N22 18.2(8) . . . . ?
C74 N25 Fe3 N31 122.4(7) . . . . ?
C74 N25 Fe3 N33 -102.9(16) . . . . ?
C74 C75 C76 C77 2.1(12) . . . . ?
C75 C76 C77 C78 0.3(13) . . . . ?
C76 C77 C78 N25 -1.3(13) . . . . ?
C76 C77 C78 C79 178.7(8) . . . . ?
C77 C78 C79 N26 -179.6(8) . . . . ?
C77 C78 C79 C80 1.2(13) . . . . ?
C78 N25 C74 C63 -178.8(7) . . . . ?
C78 N25 C74 C75 2.8(11) . . . . ?
C78 N25 C74 Fe3 -148.2(9) . . . . ?
C78 N25 Fe3 N22 161.7(8) . . . . ?
C78 N25 Fe3 N31 -94.1(10) . . . . ?
C78 N25 Fe3 N33 41(2) . . . . ?
C78 C79 C80 C81 -179.9(8) . . . . ?
C79 N26 C83 C82 -1.8(16) . . . . ?
C79 C80 C81 C82 0.0(13) . . . . ?
C80 C81 C82 C83 -1.6(14) . . . . ?
C81 C82 C83 N26 2.6(16) . . . . ?
C83 N26 C79 C78 -179.3(8) . . . . ?
C83 N26 C79 C80 0.0(14) . . . . ?
C91 C92 C94 N33 -150.6(8) . . . . ?
C91 C92 C94 C95 32.9(13) . . . . ?
C91 C92 C94 Fe3 -175.8(9) . . . . ?
C91 C93 C104 N35 -175.5(8) . . . . ?
C91 C93 C104 C105 3.1(14) . . . . ?
C92 N31 N32 Fe1 -168.5(5) . . . . ?
C92 N31 N32 C93 1.6(8) . . . . ?
C92 C91 C93 N32 2.7(8) . . . . ?
C92 C91 C93 C104 -179.7(8) . . . . ?
C92 C94 C95 C96 -179.7(8) . . . . ?
C93 C91 C92 N31 -1.6(8) . . . . ?
C93 C91 C92 C94 -176.2(7) . . . . ?
C93 C91 C92 Fe3 16(2) . . . . ?
C93 C104 C105 C106 -178.8(7) . . . . ?
C94 N33 C98 C97 -0.8(11) . . . . ?
C94 N33 C98 C99A 178.7(7) . . . . ?
C94 N33 Fe3 N22 128.3(7) . . . . ?
C94 N33 Fe3 N25 -111.4(16) . . . . ?
C94 N33 Fe3 N31 23.6(8) . . . . ?
C94 C95 C96 C97 -3.5(14) . . . . ?
C95 C96 C97 C98 1.1(14) . . . . ?
C96 C97 C98 N33 1.1(13) . . . . ?
C96 C97 C98 C99A -178.4(9) . . . . ?
C97 C98 C99A N34A 158.3(9) . . . . ?
C97 C98 C99A C10B -17.2(14) . . . . ?
C98 N33 C94 C92 -178.1(7) . . . . ?
C98 N33 C94 C95 -1.9(12) . . . . ?
C98 N33 C94 Fe3 -144.9(9) . . . . ?
C98 N33 Fe3 N22 -95.9(10) . . . . ?
C98 N33 Fe3 N25 24(2) . . . . ?
C98 N33 Fe3 N31 159.4(8) . . . . ?
C98 C99A N34A C0AA -179.5(10) . . . . ?
C98 C99A C10B C11A 178.3(10) . . . . ?
C99A N34A C0AA C12A 2.2(18) . . . . ?
C11A C12A C0AA N34A 0.5(19) . . . . ?
C12A C11A C10B C99A -0.2(18) . . . . ?
N34A C99A C10B C11A 2.9(16) . . . . ?
C10B C99A N34A C0AA -3.8(15) . . . . ?
C10B C11A C12A C0AA -1.5(18) . . . . ?
C104 N35 C108 C107 2.3(11) . . . . ?
C104 N35 C108 C109 -176.9(6) . . . . ?
C104 C105 C106 C107 1.8(11) . . . . ?
C105 C106 C107 C108 -1.1(11) . . . . ?
C106 C107 C108 N35 -1.0(11) . . . . ?
C106 C107 C108 C109 178.1(7) . . . . ?
C107 C108 C109 N36 -173.3(7) . . . . ?
C107 C108 C109 C110 6.9(13) . . . . ?
C108 N35 C104 C93 177.1(6) . . . . ?
C108 N35 C104 C105 -1.6(10) . . . . ?
C108 C109 C110 C111 -178.6(8) . . . . ?
C109 N36 C113 C112 -0.7(12) . . . . ?
C109 C110 C111 C112 -1.7(13) . . . . ?
C110 C111 C112 C113 0.7(14) . . . . ?
C111 C112 C113 N36 0.6(13) . . . . ?
C113 N36 C109 C108 179.7(7) . . . . ?
C113 N36 C109 C110 -0.5(11) . . . . ?
Fe3 N22 C63 C61 163.3(7) . . . . ?
Fe3 N22 C63 C74 -15.3(9) . . . . ?
Fe3 N25 C74 C63 -30.6(9) . . . . ?
Fe3 N25 C74 C75 151.0(8) . . . . ?
Fe3 N25 C78 C77 -137.8(10) . . . . ?
Fe3 N25 C78 C79 42.2(13) . . . . ?
Fe3 N31 N32 Fe1 29.1(19) . . . . ?
Fe3 N31 N32 C93 -160.8(14) . . . . ?
Fe3 N31 C92 C91 172.8(7) . . . . ?
Fe3 N31 C92 C94 -12.0(8) . . . . ?
Fe3 N33 C94 C92 -33.2(9) . . . . ?
Fe3 N33 C94 C95 143.0(10) . . . . ?
Fe3 N33 C98 C97 -130.4(10) . . . . ?
Fe3 N33 C98 C99A 49.1(13) . . . . ?
Fe3 C63 C74 N25 22.2(7) . . . . ?
Fe3 C63 C74 C75 -159.3(8) . . . . ?
Fe3 C74 C75 C76 51(2) . . . . ?
Fe3 C92 C94 N33 25.2(7) . . . . ?
Fe3 C92 C94 C95 -151.4(9) . . . . ?
Fe3 C94 C95 C96 71.1(18) . . . . ?

_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_tr_2013_fe3_100k_40ps
_database_code_depnum_ccdc_archive 'CCDC 1942219'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_100k_40ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_100k_40ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.377 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_100k_40ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        276 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_100k_40ps 
;
PROBLEM: FCF-based   Twin Law ( 0 1-2)[-1 4-3] Est.d BASF       0.95 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_100k_40ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_100k_40ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.77 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_100k_40ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_40ps 
;
PROBLEM: Hirshfeld Test Diff for    N16      --C53      .        5.3 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT232_tr_2013_fe3_100k_40ps 
;
PROBLEM: Hirshfeld Test Diff (M-X)  Fe2      --N21      .        5.7 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_100k_40ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N22      .       0.16 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_100k_40ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_100k_40ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_100k_40ps 
;
PROBLEM: Large Average Ueq of Residue Including       F11      0.114 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_100k_40ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01355 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_100k_40ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    172.845 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT934_tr_2013_fe3_100k_40ps 
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 05:27 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1967.62
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4001
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3775
_diffrn_reflns_av_unetI/netI     0.6298
_diffrn_reflns_Laue_measured_fraction_full 0.681
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143707
_diffrn_reflns_point_group_measured_fraction_full 0.681
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        23.080
_diffrn_reflns_theta_max         23.080
_diffrn_reflns_theta_min         1.728
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.681
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5265
_reflns_number_total             8487
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2213
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.063
_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)+(0.1452P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2183
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
 C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82),
  C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A),
 C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110), C111(H111),
 C112(H112), C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50138(5) 0.17463(7) 0.26892(4) 0.0595(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48518(5) 0.59254(7) 0.23135(4) 0.0571(4) Uani 1 1 d . . . . .
N1 N 0.4950(3) 0.2475(4) 0.2066(3) 0.0578(17) Uani 1 1 d . . . . .
N2 N 0.4508(3) 0.2879(4) 0.1665(3) 0.0574(16) Uani 1 1 d . . . . .
H2 H 0.413257 0.293666 0.165505 0.069 Uiso 1 1 calc R . . . .
N3 N 0.5805(3) 0.1727(4) 0.2721(3) 0.0625(17) Uani 1 1 d . . . . .
N4 N 0.5364(3) 0.1008(4) 0.3327(3) 0.0638(18) Uani 1 1 d . . . . .
N5 N 0.3890(3) 0.4161(4) 0.0883(3) 0.0560(17) Uani 1 1 d . . . . .
N6 N 0.2947(3) 0.4980(4) 0.1038(3) 0.0670(18) Uani 1 1 d . . . . .
N11 N 0.3926(3) 0.4425(4) 0.1986(3) 0.0557(16) Uani 1 1 d . . . . .
H11 H 0.395865 0.426873 0.167471 0.067 Uiso 1 1 calc R . . . .
N12 N 0.4268(3) 0.5033(4) 0.2323(3) 0.0519(15) Uani 1 1 d . . . . .
N13 N 0.3251(3) 0.2863(5) 0.1566(3) 0.0598(17) Uani 1 1 d . . . . .
N14 N 0.3589(4) 0.1891(5) 0.0882(3) 0.080(2) Uani 1 1 d . . . . .
N15 N 0.4799(3) 0.6123(4) 0.2998(2) 0.0569(16) Uani 1 1 d . . . . .
N16 N 0.5407(3) 0.6908(4) 0.2548(3) 0.0615(17) Uani 1 1 d . . . . .
N21 N 0.5537(3) 0.5131(4) 0.2483(3) 0.0549(16) Uani 1 1 d . . . . .
N22 N 0.5921(3) 0.4719(4) 0.2919(3) 0.0573(16) Uani 1 1 d . . . . .
N23 N 0.4894(3) 0.5776(4) 0.1618(3) 0.0554(16) Uani 1 1 d . . . . .
N24 N 0.4185(3) 0.6660(4) 0.1896(3) 0.0617(17) Uani 1 1 d . . . . .
N25 N 0.6665(3) 0.3402(4) 0.3584(3) 0.0686(18) Uani 1 1 d . . . . .
N26 N 0.6306(4) 0.2587(6) 0.4306(4) 0.103(3) Uani 1 1 d . . . . .
N31 N 0.5398(3) 0.3328(4) 0.3447(3) 0.0604(17) Uani 1 1 d . . . . .
N32 N 0.5002(3) 0.2726(4) 0.3153(2) 0.0580(16) Uani 1 1 d . . . . .
N33 N 0.5906(3) 0.4894(5) 0.4014(3) 0.0659(18) Uani 1 1 d . . . . .
N35 N 0.4209(3) 0.1674(4) 0.2674(3) 0.0560(17) Uani 1 1 d . . . . .
N36 N 0.4730(3) 0.0766(4) 0.2198(3) 0.0628(17) Uani 1 1 d . . . . .
C1 C 0.5314(4) 0.2984(5) 0.1450(4) 0.070(2) Uani 1 1 d . . . . .
H1 H 0.558518 0.311662 0.126596 0.084 Uiso 1 1 calc R . . . .
C2 C 0.5454(4) 0.2553(5) 0.1939(3) 0.057(2) Uani 1 1 d . . . . .
C3 C 0.4709(4) 0.3186(5) 0.1279(4) 0.062(2) Uani 1 1 d . . . . .
C4 C 0.5971(4) 0.2133(5) 0.2332(4) 0.062(2) Uani 1 1 d . . . . .
C5 C 0.6555(4) 0.2088(5) 0.2330(4) 0.072(2) Uani 1 1 d . . . . .
H5 H 0.666420 0.238537 0.206056 0.086 Uiso 1 1 calc R . . . .
C6 C 0.6973(4) 0.1605(6) 0.2725(4) 0.081(3) Uani 1 1 d . . . . .
H6 H 0.737858 0.156440 0.273271 0.097 Uiso 1 1 calc R . . . .
C7 C 0.6807(4) 0.1175(5) 0.3116(4) 0.072(2) Uani 1 1 d . . . . .
H7 H 0.709467 0.083302 0.338767 0.087 Uiso 1 1 calc R . . . .
C8 C 0.6236(4) 0.1246(5) 0.3105(4) 0.062(2) Uani 1 1 d . . . . .
C9 C 0.5965(4) 0.0819(5) 0.3468(4) 0.067(2) Uani 1 1 d . . . . .
C10 C 0.6275(4) 0.0280(6) 0.3902(4) 0.077(2) Uani 1 1 d . . . . .
H10 H 0.669053 0.014261 0.398116 0.093 Uiso 1 1 calc R . . . .
C11 C 0.5962(5) -0.0053(6) 0.4215(4) 0.085(3) Uani 1 1 d . . . . .
H11A H 0.616593 -0.040663 0.452222 0.102 Uiso 1 1 calc R . . . .
C12 C 0.5356(5) 0.0127(6) 0.4082(4) 0.083(3) Uani 1 1 d . . . . .
H12 H 0.513347 -0.010816 0.428876 0.100 Uiso 1 1 calc R . . . .
C13 C 0.5075(4) 0.0667(5) 0.3634(3) 0.073(2) Uani 1 1 d . . . . .
H13 H 0.465694 0.079803 0.354495 0.087 Uiso 1 1 calc R . . . .
C14 C 0.4300(4) 0.3638(5) 0.0807(3) 0.058(2) Uani 1 1 d . . . . .
C15 C 0.4331(4) 0.3471(5) 0.0292(4) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.463436 0.310094 0.025053 0.075 Uiso 1 1 calc R . . . .
C16 C 0.3911(4) 0.3858(5) -0.0144(3) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.391762 0.375839 -0.049836 0.079 Uiso 1 1 calc R . . . .
C17 C 0.3476(4) 0.4394(5) -0.0075(3) 0.060(2) Uani 1 1 d . . . . .
H17 H 0.317991 0.466229 -0.038047 0.072 Uiso 1 1 calc R . . . .
C18 C 0.3477(4) 0.4538(5) 0.0448(3) 0.058(2) Uani 1 1 d . . . . .
C19 C 0.3019(4) 0.5084(5) 0.0549(3) 0.061(2) Uani 1 1 d . . . . .
C20 C 0.2658(4) 0.5655(5) 0.0164(3) 0.066(2) Uani 1 1 d . . . . .
H20 H 0.272065 0.573504 -0.017075 0.079 Uiso 1 1 calc R . . . .
C21 C 0.2205(4) 0.6108(5) 0.0267(4) 0.075(2) Uani 1 1 d . . . . .
H21 H 0.195432 0.650108 0.000398 0.090 Uiso 1 1 calc R . . . .
C22 C 0.2118(4) 0.5986(5) 0.0760(4) 0.073(2) Uani 1 1 d . . . . .
H22 H 0.180429 0.628130 0.083957 0.088 Uiso 1 1 calc R . . . .
C23 C 0.2500(4) 0.5427(6) 0.1121(4) 0.071(2) Uani 1 1 d . . . . .
H23 H 0.244641 0.534645 0.146000 0.086 Uiso 1 1 calc R . . . .
C31 C 0.3613(4) 0.4472(5) 0.2676(3) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.339762 0.436251 0.291478 0.071 Uiso 1 1 calc R . . . .
C32 C 0.3527(4) 0.4090(5) 0.2189(3) 0.061(2) Uani 1 1 d . . . . .
C33 C 0.4081(4) 0.5056(5) 0.2750(3) 0.058(2) Uani 1 1 d . . . . .
C34 C 0.3095(4) 0.3430(6) 0.1888(3) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.2534(4) 0.3386(5) 0.1944(3) 0.068(2) Uani 1 1 d . . . . .
H35 H 0.243527 0.377851 0.217954 0.081 Uiso 1 1 calc R . . . .
C36 C 0.2116(4) 0.2769(6) 0.1653(3) 0.072(2) Uani 1 1 d . . . . .
H36 H 0.172697 0.273667 0.168484 0.086 Uiso 1 1 calc R . . . .
C37 C 0.2270(4) 0.2209(5) 0.1322(3) 0.069(2) Uani 1 1 d . . . . .
H37 H 0.198913 0.177941 0.112167 0.083 Uiso 1 1 calc R . . . .
C38 C 0.2852(4) 0.2267(5) 0.1276(3) 0.062(2) Uani 1 1 d . . . . .
C39 C 0.3046(5) 0.1721(5) 0.0905(3) 0.068(2) Uani 1 1 d . . . . .
C40 C 0.2664(4) 0.1092(6) 0.0592(4) 0.075(2) Uani 1 1 d . . . . .
H40 H 0.227769 0.098611 0.061681 0.090 Uiso 1 1 calc R . . . .
C41 C 0.2864(5) 0.0620(6) 0.0240(4) 0.083(3) Uani 1 1 d . . . . .
H41 H 0.261125 0.018059 0.001894 0.100 Uiso 1 1 calc R . . . .
C42 C 0.3418(5) 0.0777(6) 0.0205(4) 0.082(3) Uani 1 1 d . . . . .
H42 H 0.355836 0.045691 -0.003679 0.098 Uiso 1 1 calc R . . . .
C43 C 0.3767(5) 0.1418(6) 0.0536(4) 0.089(3) Uani 1 1 d . . . . .
H43 H 0.415560 0.153158 0.051789 0.107 Uiso 1 1 calc R . . . .
C44 C 0.4393(4) 0.5686(5) 0.3158(3) 0.054(2) Uani 1 1 d . . . . .
C45 C 0.4319(4) 0.5869(5) 0.3640(3) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.403358 0.555191 0.374644 0.074 Uiso 1 1 calc R . . . .
C46 C 0.4660(4) 0.6513(5) 0.3969(3) 0.068(2) Uani 1 1 d . . . . .
H46 H 0.461506 0.663886 0.430681 0.081 Uiso 1 1 calc R . . . .
C47 C 0.5068(4) 0.6980(5) 0.3808(3) 0.071(2) Uani 1 1 d . . . . .
H47 H 0.530510 0.743225 0.402908 0.086 Uiso 1 1 calc R . . . .
C48 C 0.5122(4) 0.6772(5) 0.3320(3) 0.061(2) Uani 1 1 d . . . . .
C49 C 0.5506(4) 0.7210(6) 0.3057(3) 0.070(2) Uani 1 1 d . . . . .
C50 C 0.5907(5) 0.7887(6) 0.3286(4) 0.084(3) Uani 1 1 d . . . . .
H50 H 0.596315 0.809138 0.364190 0.100 Uiso 1 1 calc R . . . .
C51 C 0.6218(4) 0.8253(6) 0.2988(4) 0.091(3) Uani 1 1 d . . . . .
H51 H 0.649847 0.871304 0.313438 0.109 Uiso 1 1 calc R . . . .
C52 C 0.6114(5) 0.7939(7) 0.2472(4) 0.090(3) Uani 1 1 d . . . . .
H52 H 0.632603 0.818560 0.225879 0.108 Uiso 1 1 calc R . . . .
C53 C 0.5715(4) 0.7282(6) 0.2263(4) 0.076(2) Uani 1 1 d . . . . .
H53 H 0.565097 0.708078 0.190508 0.091 Uiso 1 1 calc R . . . .
C61 C 0.6246(4) 0.4453(5) 0.2252(4) 0.066(2) Uani 1 1 d . . . . .
H61 H 0.647793 0.424174 0.204705 0.079 Uiso 1 1 calc R . . . .
C62 C 0.5731(4) 0.4944(5) 0.2068(3) 0.059(2) Uani 1 1 d . . . . .
C63 C 0.6358(4) 0.4328(5) 0.2797(4) 0.064(2) Uani 1 1 d . . . . .
C64 C 0.5349(4) 0.5310(5) 0.1555(3) 0.059(2) Uani 1 1 d . . . . .
C65 C 0.5388(4) 0.5204(5) 0.1040(4) 0.066(2) Uani 1 1 d . . . . .
H65 H 0.569318 0.485059 0.098645 0.079 Uiso 1 1 calc R . . . .
C66 C 0.4966(4) 0.5633(5) 0.0615(4) 0.069(2) Uani 1 1 d . . . . .
H66 H 0.499352 0.559339 0.026340 0.082 Uiso 1 1 calc R . . . .
C67 C 0.4506(4) 0.6116(5) 0.0678(3) 0.063(2) Uani 1 1 d . . . . .
H67 H 0.420804 0.639174 0.037762 0.075 Uiso 1 1 calc R . . . .
C68 C 0.4496(4) 0.6185(5) 0.1197(3) 0.062(2) Uani 1 1 d . . . . .
C69 C 0.4066(4) 0.6707(5) 0.1353(4) 0.064(2) Uani 1 1 d . . . . .
C70 C 0.3587(5) 0.7166(5) 0.1013(4) 0.072(2) Uani 1 1 d . . . . .
H70 H 0.352239 0.718194 0.063523 0.086 Uiso 1 1 calc R . . . .
C71 C 0.3195(4) 0.7607(5) 0.1204(4) 0.076(2) Uani 1 1 d . . . . .
H71 H 0.285969 0.792534 0.096610 0.091 Uiso 1 1 calc R . . . .
C72 C 0.3312(4) 0.7567(5) 0.1759(4) 0.077(2) Uani 1 1 d . . . . .
H72 H 0.305416 0.786106 0.191056 0.092 Uiso 1 1 calc R . . . .
C73 C 0.3796(4) 0.7106(5) 0.2086(3) 0.064(2) Uani 1 1 d . . . . .
H73 H 0.386838 0.709228 0.246513 0.077 Uiso 1 1 calc R . . . .
C74 C 0.6830(4) 0.3829(5) 0.3208(4) 0.067(2) Uani 1 1 d . . . . .
C75 C 0.7407(4) 0.3801(6) 0.3204(4) 0.077(2) Uani 1 1 d . . . . .
H75 H 0.750894 0.408386 0.292615 0.092 Uiso 1 1 calc R . . . .
C76 C 0.7843(4) 0.3347(6) 0.3618(5) 0.086(3) Uani 1 1 d . . . . .
H76 H 0.825025 0.332542 0.362938 0.103 Uiso 1 1 calc R . . . .
C77 C 0.7689(5) 0.2940(6) 0.4001(4) 0.083(3) Uani 1 1 d . . . . .
H77 H 0.798930 0.263482 0.428473 0.099 Uiso 1 1 calc R . . . .
C78 C 0.7100(5) 0.2959(6) 0.3987(4) 0.076(2) Uani 1 1 d . . . . .
C79 C 0.6896(5) 0.2514(6) 0.4376(4) 0.074(2) Uani 1 1 d . . . . .
C80 C 0.7282(5) 0.2051(6) 0.4811(4) 0.081(3) Uani 1 1 d . . . . .
H80 H 0.770195 0.201177 0.486579 0.097 Uiso 1 1 calc R . . . .
C81 C 0.7053(5) 0.1644(6) 0.5164(4) 0.086(3) Uani 1 1 d . . . . .
H81 H 0.731387 0.131539 0.546119 0.103 Uiso 1 1 calc R . . . .
C82 C 0.6459(6) 0.1715(6) 0.5086(4) 0.089(3) Uani 1 1 d . . . . .
H82 H 0.629117 0.143396 0.532282 0.107 Uiso 1 1 calc R . . . .
C83 C 0.6106(5) 0.2198(7) 0.4659(4) 0.105(3) Uani 1 1 d . . . . .
H83 H 0.568888 0.226073 0.461089 0.125 Uiso 1 1 calc R . . . .
C91 C 0.4600(4) 0.3423(5) 0.3694(3) 0.063(2) Uani 1 1 d . . . . .
H91 H 0.433012 0.358792 0.387324 0.075 Uiso 1 1 calc R . . . .
C92 C 0.5172(4) 0.3759(5) 0.3771(3) 0.062(2) Uani 1 1 d . . . . .
C93 C 0.4513(4) 0.2798(5) 0.3299(3) 0.056(2) Uani 1 1 d . . . . .
C94 C 0.5524(4) 0.4414(6) 0.4171(3) 0.066(2) Uani 1 1 d . . . . .
C95 C 0.5468(4) 0.4453(6) 0.4662(4) 0.085(3) Uani 1 1 d . . . . .
H95 H 0.520516 0.406780 0.475617 0.102 Uiso 1 1 calc R . . . .
C96 C 0.5811(5) 0.5080(7) 0.5032(4) 0.090(3) Uani 1 1 d . . . . .
H96 H 0.577206 0.515616 0.537683 0.108 Uiso 1 1 calc R . . . .
C97 C 0.6205(4) 0.5581(6) 0.4877(4) 0.083(3) Uani 1 1 d . . . . .
H97 H 0.645050 0.600130 0.512296 0.100 Uiso 1 1 calc R . . . .
C98 C 0.6249(4) 0.5485(6) 0.4378(4) 0.070(2) Uani 1 1 d . . . . .
C99A C 0.6681(4) 0.6000(6) 0.4203(4) 0.074(2) Uani 1 1 d . . . . .
C11A C 0.7355(5) 0.7172(7) 0.4293(5) 0.118(4) Uani 1 1 d . . . . .
H11B H 0.754333 0.769000 0.447274 0.142 Uiso 1 1 calc R . . . .
C12A C 0.7494(5) 0.6871(7) 0.3877(5) 0.103(3) Uani 1 1 d . . . . .
H12A H 0.776908 0.717179 0.374860 0.124 Uiso 1 1 calc R . . . .
N34A N 0.6843(4) 0.5675(5) 0.3802(3) 0.099(3) Uani 1 1 d . . . . .
C10B C 0.6947(5) 0.6748(7) 0.4465(4) 0.100(3) Uani 1 1 d . . . . .
H10B H 0.684852 0.696765 0.476224 0.120 Uiso 1 1 calc R . . . .
C104 C 0.4027(4) 0.2199(5) 0.3008(3) 0.057(2) Uani 1 1 d . . . . .
C105 C 0.3463(4) 0.2104(5) 0.3047(3) 0.062(2) Uani 1 1 d . . . . .
H105 H 0.333920 0.246736 0.328201 0.074 Uiso 1 1 calc R . . . .
C106 C 0.3089(4) 0.1480(5) 0.2744(3) 0.065(2) Uani 1 1 d . . . . .
H106 H 0.269355 0.141503 0.275739 0.078 Uiso 1 1 calc R . . . .
C107 C 0.3276(4) 0.0933(5) 0.2412(3) 0.068(2) Uani 1 1 d . . . . .
H107 H 0.301492 0.048743 0.220667 0.082 Uiso 1 1 calc R . . . .
C108 C 0.3839(4) 0.1042(5) 0.2384(3) 0.061(2) Uani 1 1 d . . . . .
C109 C 0.4145(4) 0.0536(5) 0.2085(3) 0.065(2) Uani 1 1 d . . . . .
C110 C 0.3871(4) -0.0104(6) 0.1717(4) 0.074(2) Uani 1 1 d . . . . .
H110 H 0.345586 -0.024570 0.163464 0.089 Uiso 1 1 calc R . . . .
C111 C 0.4215(6) -0.0537(6) 0.1468(4) 0.089(3) Uani 1 1 d . . . . .
H111 H 0.403676 -0.099104 0.121648 0.107 Uiso 1 1 calc R . . . .
C112 C 0.4812(5) -0.0318(6) 0.1581(4) 0.086(3) Uani 1 1 d . . . . .
H112 H 0.505320 -0.061178 0.141206 0.103 Uiso 1 1 calc R . . . .
C113 C 0.5045(4) 0.0336(6) 0.1946(4) 0.075(2) Uani 1 1 d . . . . .
H113 H 0.545674 0.049576 0.202542 0.090 Uiso 1 1 calc R . . . .
B1 B 0.5413(6) 0.8034(7) 0.0836(4) 0.080(3) Uani 1 1 d . . . . .
F11 F 0.4898(3) 0.8000(3) 0.0933(3) 0.1064(19) Uani 1 1 d . . . . .
F12 F 0.5327(4) 0.8076(5) 0.0298(3) 0.187(4) Uani 1 1 d . . . . .
F13 F 0.5787(2) 0.7321(3) 0.10588(19) 0.0815(14) Uani 1 1 d . . . . .
F14 F 0.5721(3) 0.8782(3) 0.1079(3) 0.117(2) Uani 1 1 d . . . . .
B2 B 0.7905(6) 0.9175(8) 0.3671(5) 0.088(3) Uani 1 1 d . . . . .
F21 F 0.7467(2) 0.9196(3) 0.38957(19) 0.0836(14) Uani 1 1 d . . . . .
F22 F 0.8404(3) 0.8747(4) 0.3994(4) 0.164(3) Uani 1 1 d . . . . .
F23 F 0.7693(3) 0.8762(5) 0.3185(3) 0.166(3) Uani 1 1 d . . . . .
F24 F 0.8085(2) 1.0013(3) 0.36144(19) 0.0875(14) Uani 1 1 d . . . . .
B3 B 0.2147(5) 0.9307(6) 0.1314(5) 0.068(3) Uani 1 1 d . . . . .
F31 F 0.1670(2) 0.8732(3) 0.11608(19) 0.0967(16) Uani 1 1 d . . . . .
F32 F 0.2508(2) 0.9136(3) 0.18491(18) 0.0731(13) Uani 1 1 d . . . . .
F33 F 0.2466(2) 0.9265(3) 0.09741(19) 0.0769(13) Uani 1 1 d . . . . .
F34 F 0.1909(2) 1.0148(3) 0.12988(18) 0.0828(14) Uani 1 1 d . . . . .
B0AA B 0.5509(5) 0.8065(7) 0.5138(4) 0.067(3) Uani 1 1 d . . . . .
F5 F 0.4994(3) 0.8541(4) 0.4820(3) 0.123(2) Uani 1 1 d . . . . .
F6 F 0.5305(3) 0.7246(3) 0.51464(19) 0.1000(17) Uani 1 1 d . . . . .
F1 F 0.5727(2) 0.8403(3) 0.5645(2) 0.0908(15) Uani 1 1 d . . . . .
F2 F 0.5906(2) 0.8098(3) 0.4872(2) 0.0957(16) Uani 1 1 d . . . . .
C0AA C 0.7227(6) 0.6119(9) 0.3643(5) 0.125(4) Uani 1 1 d . . . . .
H0AA H 0.732386 0.589817 0.334518 0.151 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6083(6) 0.4098(9) 0.3620(6) 0.079(7) Uani 0.090(5) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.944(6) . ?
Fe1 N3 1.835(7) . ?
Fe1 N4 1.946(7) . ?
Fe1 N32 1.942(6) . ?
Fe1 N35 1.885(6) . ?
Fe1 N36 1.941(7) . ?
Fe2 N12 1.947(6) . ?
Fe2 N15 1.868(6) . ?
Fe2 N16 1.947(6) . ?
Fe2 N21 1.944(6) . ?
Fe2 N23 1.878(6) . ?
Fe2 N24 1.929(7) . ?
N1 N2 1.342(8) . ?
N1 C2 1.347(9) . ?
N2 H2 0.8800 . ?
N2 C3 1.347(9) . ?
N3 C4 1.368(10) . ?
N3 C8 1.367(10) . ?
N4 C9 1.361(10) . ?
N4 C13 1.335(9) . ?
N5 C14 1.323(9) . ?
N5 C18 1.341(9) . ?
N6 C19 1.363(9) . ?
N6 C23 1.338(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.342(8) . ?
N11 C32 1.337(9) . ?
N12 C33 1.343(8) . ?
N13 C34 1.352(9) . ?
N13 C38 1.339(9) . ?
N14 C39 1.326(10) . ?
N14 C43 1.342(10) . ?
N15 C44 1.353(9) . ?
N15 C48 1.352(9) . ?
N16 C49 1.355(10) . ?
N16 C53 1.341(10) . ?
N21 N22 1.340(8) . ?
N21 C62 1.356(9) . ?
N22 C63 1.327(9) . ?
N22 Fe3 1.985(16) . ?
N23 C64 1.347(9) . ?
N23 C68 1.327(10) . ?
N24 C69 1.354(10) . ?
N24 C73 1.371(9) . ?
N25 C74 1.354(10) . ?
N25 C78 1.365(11) . ?
N25 Fe3 1.766(15) . ?
N26 C79 1.341(11) . ?
N26 C83 1.323(11) . ?
N31 N32 1.345(8) . ?
N31 C92 1.329(9) . ?
N31 Fe3 1.920(16) . ?
N32 C93 1.340(9) . ?
N33 C94 1.336(9) . ?
N33 C98 1.356(10) . ?
N33 Fe3 1.745(15) . ?
N35 C104 1.369(9) . ?
N35 C108 1.345(9) . ?
N36 C109 1.351(10) . ?
N36 C113 1.329(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(11) . ?
C1 C3 1.368(11) . ?
C2 C4 1.439(11) . ?
C3 C14 1.449(11) . ?
C4 C5 1.379(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.339(11) . ?
C8 C9 1.475(11) . ?
C9 C10 1.388(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(11) . ?
C11 H11A 0.9500 . ?
C11 C12 1.371(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.356(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(10) . ?
C18 C19 1.463(11) . ?
C19 C20 1.379(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.358(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.356(10) . ?
C31 C33 1.380(10) . ?
C32 C34 1.455(11) . ?
C33 C44 1.438(10) . ?
C34 C35 1.381(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.361(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.421(11) . ?
C38 C39 1.476(11) . ?
C39 C40 1.376(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.362(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.366(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(10) . ?
C48 C49 1.479(11) . ?
C49 C50 1.390(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.367(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.355(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.363(11) . ?
C61 C63 1.372(11) . ?
C62 C64 1.444(11) . ?
C63 C74 1.463(12) . ?
C63 Fe3 2.491(17) . ?
C64 C65 1.396(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.371(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.374(10) . ?
C68 C69 1.460(11) . ?
C69 C70 1.362(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.374(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.357(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.364(11) . ?
C74 Fe3 2.405(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.389(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.338(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.376(12) . ?
C78 C79 1.444(12) . ?
C79 C80 1.378(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.375(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.346(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.354(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.390(11) . ?
C91 C93 1.374(10) . ?
C92 C94 1.479(11) . ?
C92 Fe3 2.374(16) . ?
C93 C104 1.456(11) . ?
C94 C95 1.343(11) . ?
C94 Fe3 2.327(16) . ?
C95 H95 0.9500 . ?
C95 C96 1.402(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.372(12) . ?
C97 H97 0.9500 . ?
C97 C98 1.360(11) . ?
C98 C99A 1.484(12) . ?
C99A N34A 1.335(10) . ?
C99A C10B 1.372(12) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.329(12) . ?
C11A C10B 1.365(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.353(13) . ?
N34A C0AA 1.315(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.375(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.354(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.389(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.364(10) . ?
C108 C109 1.464(11) . ?
C109 C110 1.368(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.376(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.373(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.363(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.325(13) . ?
B1 F12 1.357(12) . ?
B1 F13 1.397(12) . ?
B1 F14 1.388(11) . ?
B2 F21 1.360(12) . ?
B2 F22 1.351(14) . ?
B2 F23 1.351(13) . ?
B2 F24 1.379(12) . ?
B3 F31 1.373(10) . ?
B3 F32 1.386(11) . ?
B3 F33 1.356(11) . ?
B3 F34 1.402(10) . ?
B0AA F5 1.410(12) . ?
B0AA F6 1.350(10) . ?
B0AA F1 1.348(11) . ?
B0AA F2 1.353(10) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 160.4(3) . . ?
N3 Fe1 N1 79.8(3) . . ?
N3 Fe1 N4 80.6(3) . . ?
N3 Fe1 N32 102.9(3) . . ?
N3 Fe1 N35 175.5(3) . . ?
N3 Fe1 N36 97.1(3) . . ?
N32 Fe1 N1 93.9(2) . . ?
N32 Fe1 N4 90.4(3) . . ?
N35 Fe1 N1 103.8(3) . . ?
N35 Fe1 N4 95.8(3) . . ?
N35 Fe1 N32 79.7(3) . . ?
N35 Fe1 N36 80.4(3) . . ?
N36 Fe1 N1 88.9(3) . . ?
N36 Fe1 N4 93.6(3) . . ?
N36 Fe1 N32 160.0(3) . . ?
N12 Fe2 N16 159.8(3) . . ?
N15 Fe2 N12 79.3(3) . . ?
N15 Fe2 N16 80.5(3) . . ?
N15 Fe2 N21 102.3(3) . . ?
N15 Fe2 N23 177.6(3) . . ?
N15 Fe2 N24 97.7(3) . . ?
N21 Fe2 N12 95.1(2) . . ?
N21 Fe2 N16 90.2(3) . . ?
N23 Fe2 N12 102.0(3) . . ?
N23 Fe2 N16 98.1(3) . . ?
N23 Fe2 N21 79.7(3) . . ?
N23 Fe2 N24 80.3(3) . . ?
N24 Fe2 N12 89.0(2) . . ?
N24 Fe2 N16 92.7(3) . . ?
N24 Fe2 N21 160.0(3) . . ?
N2 N1 Fe1 137.3(5) . . ?
N2 N1 C2 105.8(6) . . ?
C2 N1 Fe1 116.5(6) . . ?
N1 N2 H2 124.1 . . ?
N1 N2 C3 111.8(6) . . ?
C3 N2 H2 124.1 . . ?
C4 N3 Fe1 120.9(6) . . ?
C8 N3 Fe1 121.3(6) . . ?
C8 N3 C4 117.6(7) . . ?
C9 N4 Fe1 116.3(6) . . ?
C13 N4 Fe1 126.7(6) . . ?
C13 N4 C9 117.0(7) . . ?
C14 N5 C18 118.8(6) . . ?
C23 N6 C19 117.5(7) . . ?
N12 N11 H11 124.9 . . ?
C32 N11 H11 124.9 . . ?
C32 N11 N12 110.3(6) . . ?
N11 N12 Fe2 138.0(5) . . ?
N11 N12 C33 105.7(6) . . ?
C33 N12 Fe2 115.8(5) . . ?
C38 N13 C34 120.3(7) . . ?
C39 N14 C43 117.4(7) . . ?
C44 N15 Fe2 120.9(5) . . ?
C48 N15 Fe2 120.5(5) . . ?
C48 N15 C44 118.2(6) . . ?
C49 N16 Fe2 116.0(5) . . ?
C53 N16 Fe2 126.2(6) . . ?
C53 N16 C49 117.8(7) . . ?
N22 N21 Fe2 138.3(5) . . ?
N22 N21 C62 105.6(6) . . ?
C62 N21 Fe2 116.0(6) . . ?
N21 N22 Fe3 150.3(6) . . ?
C63 N22 N21 110.7(6) . . ?
C63 N22 Fe3 95.5(7) . . ?
C64 N23 Fe2 120.2(6) . . ?
C68 N23 Fe2 119.2(6) . . ?
C68 N23 C64 120.4(7) . . ?
C69 N24 Fe2 116.9(6) . . ?
C69 N24 C73 116.1(7) . . ?
C73 N24 Fe2 126.9(6) . . ?
C74 N25 C78 118.4(8) . . ?
C74 N25 Fe3 100.1(7) . . ?
C78 N25 Fe3 130.1(8) . . ?
C83 N26 C79 118.4(9) . . ?
N32 N31 Fe3 155.9(7) . . ?
C92 N31 N32 110.8(6) . . ?
C92 N31 Fe3 92.1(7) . . ?
N31 N32 Fe1 136.9(6) . . ?
C93 N32 Fe1 116.5(6) . . ?
C93 N32 N31 105.8(6) . . ?
C94 N33 C98 116.7(7) . . ?
C94 N33 Fe3 97.2(7) . . ?
C98 N33 Fe3 132.7(8) . . ?
C104 N35 Fe1 119.6(6) . . ?
C108 N35 Fe1 120.0(5) . . ?
C108 N35 C104 120.0(7) . . ?
C109 N36 Fe1 115.7(6) . . ?
C113 N36 Fe1 126.4(7) . . ?
C113 N36 C109 117.8(7) . . ?
C2 C1 H1 126.5 . . ?
C3 C1 H1 126.5 . . ?
C3 C1 C2 107.1(7) . . ?
N1 C2 C1 109.3(8) . . ?
N1 C2 C4 112.3(7) . . ?
C1 C2 C4 138.2(8) . . ?
N2 C3 C1 106.0(7) . . ?
N2 C3 C14 120.4(8) . . ?
C1 C3 C14 133.6(8) . . ?
N3 C4 C2 110.2(7) . . ?
N3 C4 C5 122.0(8) . . ?
C5 C4 C2 127.7(8) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(8) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(8) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(8) . . ?
C8 C7 H7 120.3 . . ?
N3 C8 C9 109.8(7) . . ?
C7 C8 N3 122.5(8) . . ?
C7 C8 C9 127.7(9) . . ?
N4 C9 C8 112.0(8) . . ?
N4 C9 C10 123.0(8) . . ?
C10 C9 C8 125.0(9) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.2(8) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 C10 120.0(9) . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.3(8) . . ?
C13 C12 H12 120.9 . . ?
N4 C13 C12 123.4(8) . . ?
N4 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N5 C14 C3 117.6(7) . . ?
N5 C14 C15 123.0(7) . . ?
C15 C14 C3 119.4(8) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.5(7) . . ?
C16 C15 H15 121.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(7) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.9(8) . . ?
C18 C17 H17 120.6 . . ?
N5 C18 C17 121.3(7) . . ?
N5 C18 C19 117.0(7) . . ?
C17 C18 C19 121.7(8) . . ?
N6 C19 C18 116.6(8) . . ?
N6 C19 C20 121.0(7) . . ?
C20 C19 C18 122.4(8) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(8) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(8) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 121.5 . . ?
C23 C22 C21 117.0(8) . . ?
C23 C22 H22 121.5 . . ?
N6 C23 C22 125.2(8) . . ?
N6 C23 H23 117.4 . . ?
C22 C23 H23 117.4 . . ?
C32 C31 H31 127.5 . . ?
C32 C31 C33 105.0(7) . . ?
C33 C31 H31 127.5 . . ?
N11 C32 C31 108.7(7) . . ?
N11 C32 C34 120.4(7) . . ?
C31 C32 C34 131.0(8) . . ?
N12 C33 C31 110.4(7) . . ?
N12 C33 C44 114.1(7) . . ?
C31 C33 C44 135.5(7) . . ?
N13 C34 C32 119.7(7) . . ?
N13 C34 C35 121.1(8) . . ?
C35 C34 C32 119.2(8) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.7(8) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(8) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(8) . . ?
C38 C37 H37 120.1 . . ?
N13 C38 C37 119.9(7) . . ?
N13 C38 C39 116.4(8) . . ?
C37 C38 C39 123.6(8) . . ?
N14 C39 C38 116.5(8) . . ?
N14 C39 C40 123.3(7) . . ?
C40 C39 C38 120.2(9) . . ?
C39 C40 H40 121.3 . . ?
C39 C40 C41 117.5(8) . . ?
C41 C40 H40 121.3 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.9(8) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 121.4 . . ?
C41 C42 C43 117.1(8) . . ?
C43 C42 H42 121.4 . . ?
N14 C43 C42 123.8(8) . . ?
N14 C43 H43 118.1 . . ?
C42 C43 H43 118.1 . . ?
N15 C44 C33 109.4(6) . . ?
N15 C44 C45 121.5(7) . . ?
C45 C44 C33 129.1(8) . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.7(7) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(7) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.1(8) . . ?
C48 C47 H47 120.9 . . ?
N15 C48 C47 122.7(7) . . ?
N15 C48 C49 110.1(7) . . ?
C47 C48 C49 127.2(8) . . ?
N16 C49 C48 112.6(8) . . ?
N16 C49 C50 122.4(8) . . ?
C50 C49 C48 125.0(8) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.7(8) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 120.8 . . ?
C50 C51 C52 118.3(8) . . ?
C52 C51 H51 120.8 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 120.9(8) . . ?
C53 C52 H52 119.5 . . ?
N16 C53 C52 121.9(8) . . ?
N16 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C62 C61 H61 127.3 . . ?
C62 C61 C63 105.5(7) . . ?
C63 C61 H61 127.3 . . ?
N21 C62 C61 110.1(7) . . ?
N21 C62 C64 113.1(7) . . ?
C61 C62 C64 136.8(8) . . ?
N22 C63 C61 108.0(7) . . ?
N22 C63 C74 120.7(8) . . ?
N22 C63 Fe3 52.5(5) . . ?
C61 C63 C74 131.2(9) . . ?
C61 C63 Fe3 155.5(7) . . ?
C74 C63 Fe3 69.4(6) . . ?
N23 C64 C62 110.6(7) . . ?
N23 C64 C65 120.6(8) . . ?
C65 C64 C62 128.7(8) . . ?
C64 C65 H65 121.5 . . ?
C66 C65 C64 117.0(8) . . ?
C66 C65 H65 121.5 . . ?
C65 C66 H66 118.8 . . ?
C65 C66 C67 122.5(8) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 H67 121.5 . . ?
C66 C67 C68 117.0(8) . . ?
C68 C67 H67 121.5 . . ?
N23 C68 C67 122.3(8) . . ?
N23 C68 C69 112.4(7) . . ?
C67 C68 C69 125.3(9) . . ?
N24 C69 C68 111.2(8) . . ?
N24 C69 C70 122.1(8) . . ?
C70 C69 C68 126.6(9) . . ?
C69 C70 H70 119.2 . . ?
C69 C70 C71 121.6(8) . . ?
C71 C70 H70 119.2 . . ?
C70 C71 H71 121.6 . . ?
C70 C71 C72 116.8(8) . . ?
C72 C71 H71 121.6 . . ?
C71 C72 H72 120.1 . . ?
C73 C72 C71 119.9(8) . . ?
C73 C72 H72 120.1 . . ?
N24 C73 H73 118.3 . . ?
C72 C73 N24 123.4(8) . . ?
C72 C73 H73 118.3 . . ?
N25 C74 C63 116.9(7) . . ?
N25 C74 C75 122.4(8) . . ?
N25 C74 Fe3 46.3(5) . . ?
C63 C74 Fe3 75.9(6) . . ?
C75 C74 C63 120.7(9) . . ?
C75 C74 Fe3 154.0(7) . . ?
C74 C75 H75 120.9 . . ?
C74 C75 C76 118.2(9) . . ?
C76 C75 H75 120.9 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0(9) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.7(9) . . ?
C78 C77 H77 119.7 . . ?
N25 C78 C77 120.3(9) . . ?
N25 C78 C79 116.0(9) . . ?
C77 C78 C79 123.7(10) . . ?
N26 C79 C78 116.7(9) . . ?
N26 C79 C80 120.3(9) . . ?
C80 C79 C78 122.9(10) . . ?
C79 C80 H80 120.3 . . ?
C81 C80 C79 119.5(9) . . ?
C81 C80 H80 120.3 . . ?
C80 C81 H81 120.1 . . ?
C82 C81 C80 119.7(9) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 H82 121.0 . . ?
C81 C82 C83 118.0(10) . . ?
C83 C82 H82 121.0 . . ?
N26 C83 C82 124.1(11) . . ?
N26 C83 H83 118.0 . . ?
C82 C83 H83 118.0 . . ?
C92 C91 H91 127.9 . . ?
C93 C91 H91 127.9 . . ?
C93 C91 C92 104.3(7) . . ?
N31 C92 C91 108.1(7) . . ?
N31 C92 C94 122.9(8) . . ?
N31 C92 Fe3 53.9(6) . . ?
C91 C92 C94 128.8(8) . . ?
C91 C92 Fe3 160.9(7) . . ?
C94 C92 Fe3 70.0(6) . . ?
N32 C93 C91 111.1(7) . . ?
N32 C93 C104 113.3(7) . . ?
C91 C93 C104 135.6(8) . . ?
N33 C94 C92 115.1(7) . . ?
N33 C94 C95 125.3(8) . . ?
N33 C94 Fe3 48.1(5) . . ?
C92 C94 Fe3 73.4(6) . . ?
C95 C94 C92 119.4(8) . . ?
C95 C94 Fe3 151.2(8) . . ?
C94 C95 H95 121.1 . . ?
C94 C95 C96 117.8(8) . . ?
C96 C95 H95 121.1 . . ?
C95 C96 H96 121.2 . . ?
C97 C96 C95 117.7(8) . . ?
C97 C96 H96 121.2 . . ?
C96 C97 H97 119.5 . . ?
C98 C97 C96 121.0(8) . . ?
C98 C97 H97 119.5 . . ?
N33 C98 C97 121.5(8) . . ?
N33 C98 C99A 116.1(8) . . ?
C97 C98 C99A 122.4(9) . . ?
N34A C99A C98 117.6(9) . . ?
N34A C99A C10B 120.1(8) . . ?
C10B C99A C98 122.1(9) . . ?
C12A C11A H11B 119.5 . . ?
C12A C11A C10B 120.9(10) . . ?
C10B C11A H11B 119.5 . . ?
C11A C12A H12A 121.3 . . ?
C11A C12A C0AA 117.5(9) . . ?
C0AA C12A H12A 121.3 . . ?
C0AA N34A C99A 118.6(8) . . ?
C99A C10B H10B 120.6 . . ?
C11A C10B C99A 118.8(9) . . ?
C11A C10B H10B 120.6 . . ?
N35 C104 C93 109.9(7) . . ?
N35 C104 C105 121.1(7) . . ?
C105 C104 C93 129.0(8) . . ?
C104 C105 H105 120.8 . . ?
C106 C105 C104 118.4(7) . . ?
C106 C105 H105 120.8 . . ?
C105 C106 H106 119.6 . . ?
C105 C106 C107 120.8(8) . . ?
C107 C106 H106 119.6 . . ?
C106 C107 H107 120.3 . . ?
C108 C107 C106 119.3(8) . . ?
C108 C107 H107 120.3 . . ?
N35 C108 C107 120.4(7) . . ?
N35 C108 C109 110.1(7) . . ?
C107 C108 C109 129.5(9) . . ?
N36 C109 C108 113.6(8) . . ?
N36 C109 C110 122.1(8) . . ?
C110 C109 C108 124.3(9) . . ?
C109 C110 H110 120.9 . . ?
C109 C110 C111 118.2(9) . . ?
C111 C110 H110 120.9 . . ?
C110 C111 H111 119.7 . . ?
C112 C111 C110 120.6(9) . . ?
C112 C111 H111 119.7 . . ?
C111 C112 H112 121.3 . . ?
C113 C112 C111 117.3(8) . . ?
C113 C112 H112 121.3 . . ?
N36 C113 C112 124.0(9) . . ?
N36 C113 H113 118.0 . . ?
C112 C113 H113 118.0 . . ?
F11 B1 F12 113.2(11) . . ?
F11 B1 F13 112.0(8) . . ?
F11 B1 F14 108.0(8) . . ?
F12 B1 F13 108.2(8) . . ?
F12 B1 F14 107.5(9) . . ?
F14 B1 F13 107.8(10) . . ?
F21 B2 F24 109.4(10) . . ?
F22 B2 F21 111.3(10) . . ?
F22 B2 F23 108.3(11) . . ?
F22 B2 F24 106.8(9) . . ?
F23 B2 F21 109.7(9) . . ?
F23 B2 F24 111.2(10) . . ?
F31 B3 F32 108.6(7) . . ?
F31 B3 F34 107.8(8) . . ?
F32 B3 F34 107.4(8) . . ?
F33 B3 F31 111.3(8) . . ?
F33 B3 F32 112.0(8) . . ?
F33 B3 F34 109.5(7) . . ?
F6 B0AA F5 104.7(8) . . ?
F6 B0AA F2 111.0(8) . . ?
F1 B0AA F5 109.4(8) . . ?
F1 B0AA F6 110.9(8) . . ?
F1 B0AA F2 113.9(8) . . ?
F2 B0AA F5 106.4(8) . . ?
C12A C0AA H0AA 118.0 . . ?
N34A C0AA C12A 123.9(9) . . ?
N34A C0AA H0AA 118.0 . . ?
N25 Fe3 N22 98.1(7) . . ?
N25 Fe3 N31 102.5(8) . . ?
N31 Fe3 N22 101.9(7) . . ?
N33 Fe3 N22 101.9(8) . . ?
N33 Fe3 N25 143.9(9) . . ?
N33 Fe3 N31 102.4(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -169.3(5) . . . . ?
Fe1 N1 C2 C1 171.7(5) . . . . ?
Fe1 N1 C2 C4 -5.5(8) . . . . ?
Fe1 N3 C4 C2 1.2(8) . . . . ?
Fe1 N3 C4 C5 -176.4(6) . . . . ?
Fe1 N3 C8 C7 175.5(6) . . . . ?
Fe1 N3 C8 C9 -2.3(8) . . . . ?
Fe1 N4 C9 C8 1.5(8) . . . . ?
Fe1 N4 C9 C10 -177.9(6) . . . . ?
Fe1 N4 C13 C12 178.8(6) . . . . ?
Fe1 N32 C93 C91 170.2(5) . . . . ?
Fe1 N32 C93 C104 -9.5(8) . . . . ?
Fe1 N35 C104 C93 4.6(8) . . . . ?
Fe1 N35 C104 C105 -173.4(5) . . . . ?
Fe1 N35 C108 C107 173.7(5) . . . . ?
Fe1 N35 C108 C109 -4.4(8) . . . . ?
Fe1 N36 C109 C108 -3.6(8) . . . . ?
Fe1 N36 C109 C110 175.5(6) . . . . ?
Fe1 N36 C113 C112 -176.3(7) . . . . ?
Fe2 N12 C33 C31 172.0(5) . . . . ?
Fe2 N12 C33 C44 -6.1(8) . . . . ?
Fe2 N15 C44 C33 4.2(8) . . . . ?
Fe2 N15 C44 C45 -175.1(6) . . . . ?
Fe2 N15 C48 C47 175.5(6) . . . . ?
Fe2 N15 C48 C49 -2.8(8) . . . . ?
Fe2 N16 C49 C48 -5.1(9) . . . . ?
Fe2 N16 C49 C50 177.7(7) . . . . ?
Fe2 N16 C53 C52 -176.8(7) . . . . ?
Fe2 N21 N22 C63 -172.3(6) . . . . ?
Fe2 N21 N22 Fe3 37.1(16) . . . . ?
Fe2 N21 C62 C61 174.1(5) . . . . ?
Fe2 N21 C62 C64 -5.6(8) . . . . ?
Fe2 N23 C64 C62 3.4(8) . . . . ?
Fe2 N23 C64 C65 -179.3(5) . . . . ?
Fe2 N23 C68 C67 178.9(5) . . . . ?
Fe2 N23 C68 C69 -0.3(8) . . . . ?
Fe2 N24 C69 C68 -1.4(8) . . . . ?
Fe2 N24 C69 C70 176.4(6) . . . . ?
Fe2 N24 C73 C72 -175.6(6) . . . . ?
N1 Fe1 N3 C4 -3.3(5) . . . . ?
N1 Fe1 N3 C8 -177.5(6) . . . . ?
N1 Fe1 N35 C104 -99.2(5) . . . . ?
N1 Fe1 N35 C108 88.6(5) . . . . ?
N1 N2 C3 C1 -1.4(8) . . . . ?
N1 N2 C3 C14 179.5(6) . . . . ?
N1 C2 C4 N3 2.8(9) . . . . ?
N1 C2 C4 C5 -179.7(7) . . . . ?
N2 N1 C2 C1 -1.7(8) . . . . ?
N2 N1 C2 C4 -179.0(6) . . . . ?
N2 C3 C14 N5 37.8(10) . . . . ?
N2 C3 C14 C15 -138.8(7) . . . . ?
N3 C4 C5 C6 1.4(12) . . . . ?
N3 C8 C9 N4 0.4(9) . . . . ?
N3 C8 C9 C10 179.8(7) . . . . ?
N4 Fe1 N3 C4 176.8(6) . . . . ?
N4 Fe1 N3 C8 2.5(6) . . . . ?
N4 Fe1 N35 C104 81.7(5) . . . . ?
N4 Fe1 N35 C108 -90.5(5) . . . . ?
N4 C9 C10 C11 -2.5(12) . . . . ?
N5 C14 C15 C16 -1.2(11) . . . . ?
N5 C18 C19 N6 -17.3(10) . . . . ?
N5 C18 C19 C20 165.3(7) . . . . ?
N6 C19 C20 C21 -1.9(11) . . . . ?
N11 N12 C33 C31 -1.1(8) . . . . ?
N11 N12 C33 C44 -179.2(6) . . . . ?
N11 C32 C34 N13 31.7(11) . . . . ?
N11 C32 C34 C35 -149.3(7) . . . . ?
N12 Fe2 N15 C44 -5.9(5) . . . . ?
N12 Fe2 N15 C48 -178.9(6) . . . . ?
N12 Fe2 N23 C64 -98.2(5) . . . . ?
N12 Fe2 N23 C68 86.5(6) . . . . ?
N12 N11 C32 C31 -1.0(8) . . . . ?
N12 N11 C32 C34 178.6(6) . . . . ?
N12 C33 C44 N15 1.4(9) . . . . ?
N12 C33 C44 C45 -179.3(7) . . . . ?
N13 C34 C35 C36 -1.9(11) . . . . ?
N13 C38 C39 N14 -2.0(10) . . . . ?
N13 C38 C39 C40 179.9(7) . . . . ?
N14 C39 C40 C41 0.2(13) . . . . ?
N15 C44 C45 C46 0.4(12) . . . . ?
N15 C48 C49 N16 4.9(10) . . . . ?
N15 C48 C49 C50 -178.0(8) . . . . ?
N16 Fe2 N15 C44 173.1(6) . . . . ?
N16 Fe2 N15 C48 0.1(6) . . . . ?
N16 Fe2 N23 C64 83.5(6) . . . . ?
N16 Fe2 N23 C68 -91.7(6) . . . . ?
N16 C49 C50 C51 -0.9(14) . . . . ?
N21 Fe2 N15 C44 -98.8(6) . . . . ?
N21 Fe2 N15 C48 88.2(6) . . . . ?
N21 Fe2 N23 C64 -5.1(5) . . . . ?
N21 Fe2 N23 C68 179.6(6) . . . . ?
N21 N22 C63 C61 -2.7(8) . . . . ?
N21 N22 C63 C74 -179.5(6) . . . . ?
N21 N22 C63 Fe3 -165.9(7) . . . . ?
N21 C62 C64 N23 1.6(9) . . . . ?
N21 C62 C64 C65 -175.4(7) . . . . ?
N22 N21 C62 C61 -2.7(8) . . . . ?
N22 N21 C62 C64 177.5(6) . . . . ?
N22 C63 C74 N25 33.6(10) . . . . ?
N22 C63 C74 C75 -146.6(7) . . . . ?
N22 C63 C74 Fe3 11.6(7) . . . . ?
N23 C64 C65 C66 3.6(11) . . . . ?
N23 C68 C69 N24 1.1(9) . . . . ?
N23 C68 C69 C70 -176.6(7) . . . . ?
N24 Fe2 N15 C44 81.5(6) . . . . ?
N24 Fe2 N15 C48 -91.4(6) . . . . ?
N24 Fe2 N23 C64 175.0(6) . . . . ?
N24 Fe2 N23 C68 -0.3(5) . . . . ?
N24 C69 C70 C71 -0.2(12) . . . . ?
N25 C74 C75 C76 -2.9(12) . . . . ?
N25 C78 C79 N26 -0.5(12) . . . . ?
N25 C78 C79 C80 -179.0(7) . . . . ?
N26 C79 C80 C81 1.6(13) . . . . ?
N31 N32 C93 C91 -1.6(8) . . . . ?
N31 N32 C93 C104 178.7(6) . . . . ?
N31 C92 C94 N33 35.4(11) . . . . ?
N31 C92 C94 C95 -140.9(8) . . . . ?
N31 C92 C94 Fe3 10.9(7) . . . . ?
N32 Fe1 N3 C4 -95.0(6) . . . . ?
N32 Fe1 N3 C8 90.8(6) . . . . ?
N32 Fe1 N35 C104 -7.7(5) . . . . ?
N32 Fe1 N35 C108 -179.9(6) . . . . ?
N32 N31 C92 C91 0.6(8) . . . . ?
N32 N31 C92 C94 175.3(6) . . . . ?
N32 N31 C92 Fe3 -172.0(8) . . . . ?
N32 C93 C104 N35 3.3(8) . . . . ?
N32 C93 C104 C105 -178.8(7) . . . . ?
N33 C94 C95 C96 3.9(14) . . . . ?
N33 C98 C99A N34A -21.0(11) . . . . ?
N33 C98 C99A C10B 164.1(8) . . . . ?
N35 C104 C105 C106 -0.4(11) . . . . ?
N35 C108 C109 N36 5.0(9) . . . . ?
N35 C108 C109 C110 -174.1(7) . . . . ?
N36 Fe1 N3 C4 84.3(6) . . . . ?
N36 Fe1 N3 C8 -89.9(6) . . . . ?
N36 Fe1 N35 C104 174.3(5) . . . . ?
N36 Fe1 N35 C108 2.1(5) . . . . ?
N36 C109 C110 C111 1.8(12) . . . . ?
C1 C2 C4 N3 -173.3(8) . . . . ?
C1 C2 C4 C5 4.2(15) . . . . ?
C1 C3 C14 N5 -140.9(8) . . . . ?
C1 C3 C14 C15 42.5(13) . . . . ?
C2 N1 N2 C3 2.0(8) . . . . ?
C2 C1 C3 N2 0.3(8) . . . . ?
C2 C1 C3 C14 179.2(8) . . . . ?
C2 C4 C5 C6 -175.8(8) . . . . ?
C3 C1 C2 N1 0.9(9) . . . . ?
C3 C1 C2 C4 177.1(9) . . . . ?
C3 C14 C15 C16 175.3(7) . . . . ?
C4 N3 C8 C7 1.1(11) . . . . ?
C4 N3 C8 C9 -176.7(6) . . . . ?
C4 C5 C6 C7 0.0(12) . . . . ?
C5 C6 C7 C8 -0.8(12) . . . . ?
C6 C7 C8 N3 0.2(12) . . . . ?
C6 C7 C8 C9 177.7(8) . . . . ?
C7 C8 C9 N4 -177.3(7) . . . . ?
C7 C8 C9 C10 2.0(13) . . . . ?
C8 N3 C4 C2 175.6(6) . . . . ?
C8 N3 C4 C5 -2.0(11) . . . . ?
C8 C9 C10 C11 178.2(8) . . . . ?
C9 N4 C13 C12 -0.8(11) . . . . ?
C9 C10 C11 C12 2.3(13) . . . . ?
C10 C11 C12 C13 -1.5(13) . . . . ?
C11 C12 C13 N4 0.7(13) . . . . ?
C13 N4 C9 C8 -178.9(6) . . . . ?
C13 N4 C9 C10 1.7(11) . . . . ?
C14 N5 C18 C17 -0.6(10) . . . . ?
C14 N5 C18 C19 177.8(6) . . . . ?
C14 C15 C16 C17 0.2(11) . . . . ?
C15 C16 C17 C18 0.5(11) . . . . ?
C16 C17 C18 N5 -0.3(11) . . . . ?
C16 C17 C18 C19 -178.6(7) . . . . ?
C17 C18 C19 N6 161.1(7) . . . . ?
C17 C18 C19 C20 -16.4(11) . . . . ?
C18 N5 C14 C3 -175.1(6) . . . . ?
C18 N5 C14 C15 1.4(11) . . . . ?
C18 C19 C20 C21 175.4(7) . . . . ?
C19 N6 C23 C22 -0.9(12) . . . . ?
C19 C20 C21 C22 0.1(12) . . . . ?
C20 C21 C22 C23 1.2(12) . . . . ?
C21 C22 C23 N6 -0.8(13) . . . . ?
C23 N6 C19 C18 -175.2(7) . . . . ?
C23 N6 C19 C20 2.3(11) . . . . ?
C31 C32 C34 N13 -148.8(8) . . . . ?
C31 C32 C34 C35 30.2(13) . . . . ?
C31 C33 C44 N15 -176.0(8) . . . . ?
C31 C33 C44 C45 3.2(15) . . . . ?
C32 N11 N12 Fe2 -169.4(6) . . . . ?
C32 N11 N12 C33 1.3(8) . . . . ?
C32 C31 C33 N12 0.5(8) . . . . ?
C32 C31 C33 C44 178.0(8) . . . . ?
C32 C34 C35 C36 179.1(7) . . . . ?
C33 C31 C32 N11 0.3(8) . . . . ?
C33 C31 C32 C34 -179.2(8) . . . . ?
C33 C44 C45 C46 -178.8(7) . . . . ?
C34 N13 C38 C37 -2.3(10) . . . . ?
C34 N13 C38 C39 175.5(6) . . . . ?
C34 C35 C36 C37 0.7(12) . . . . ?
C35 C36 C37 C38 -0.3(12) . . . . ?
C36 C37 C38 N13 1.2(11) . . . . ?
C36 C37 C38 C39 -176.5(7) . . . . ?
C37 C38 C39 N14 175.7(7) . . . . ?
C37 C38 C39 C40 -2.3(11) . . . . ?
C38 N13 C34 C32 -178.2(7) . . . . ?
C38 N13 C34 C35 2.7(10) . . . . ?
C38 C39 C40 C41 178.0(7) . . . . ?
C39 N14 C43 C42 0.4(14) . . . . ?
C39 C40 C41 C42 -0.1(13) . . . . ?
C40 C41 C42 C43 0.3(13) . . . . ?
C41 C42 C43 N14 -0.4(14) . . . . ?
C43 N14 C39 C38 -178.3(8) . . . . ?
C43 N14 C39 C40 -0.3(13) . . . . ?
C44 N15 C48 C47 2.4(11) . . . . ?
C44 N15 C48 C49 -175.9(6) . . . . ?
C44 C45 C46 C47 0.9(12) . . . . ?
C45 C46 C47 C48 -0.6(12) . . . . ?
C46 C47 C48 N15 -1.1(12) . . . . ?
C46 C47 C48 C49 176.9(8) . . . . ?
C47 C48 C49 N16 -173.2(7) . . . . ?
C47 C48 C49 C50 3.8(14) . . . . ?
C48 N15 C44 C33 177.3(6) . . . . ?
C48 N15 C44 C45 -2.0(10) . . . . ?
C48 C49 C50 C51 -177.6(8) . . . . ?
C49 N16 C53 C52 0.2(12) . . . . ?
C49 C50 C51 C52 0.7(14) . . . . ?
C50 C51 C52 C53 -0.1(15) . . . . ?
C51 C52 C53 N16 -0.4(15) . . . . ?
C53 N16 C49 C48 177.5(7) . . . . ?
C53 N16 C49 C50 0.4(12) . . . . ?
C61 C62 C64 N23 -178.0(9) . . . . ?
C61 C62 C64 C65 4.9(15) . . . . ?
C61 C63 C74 N25 -142.4(8) . . . . ?
C61 C63 C74 C75 37.4(13) . . . . ?
C61 C63 C74 Fe3 -164.4(9) . . . . ?
C62 N21 N22 C63 3.4(8) . . . . ?
C62 N21 N22 Fe3 -147.2(12) . . . . ?
C62 C61 C63 N22 0.9(9) . . . . ?
C62 C61 C63 C74 177.3(8) . . . . ?
C62 C61 C63 Fe3 34.7(19) . . . . ?
C62 C64 C65 C66 -179.7(7) . . . . ?
C63 C61 C62 N21 1.1(9) . . . . ?
C63 C61 C62 C64 -179.2(9) . . . . ?
C63 C74 C75 C76 177.3(7) . . . . ?
C64 N23 C68 C67 3.7(11) . . . . ?
C64 N23 C68 C69 -175.6(6) . . . . ?
C64 C65 C66 C67 -2.9(11) . . . . ?
C65 C66 C67 C68 2.4(11) . . . . ?
C66 C67 C68 N23 -2.8(11) . . . . ?
C66 C67 C68 C69 176.4(7) . . . . ?
C67 C68 C69 N24 -178.2(7) . . . . ?
C67 C68 C69 C70 4.2(13) . . . . ?
C68 N23 C64 C62 178.7(6) . . . . ?
C68 N23 C64 C65 -4.1(10) . . . . ?
C68 C69 C70 C71 177.2(7) . . . . ?
C69 N24 C73 C72 0.7(11) . . . . ?
C69 C70 C71 C72 0.3(12) . . . . ?
C70 C71 C72 C73 0.0(12) . . . . ?
C71 C72 C73 N24 -0.5(12) . . . . ?
C73 N24 C69 C68 -178.1(6) . . . . ?
C73 N24 C69 C70 -0.3(11) . . . . ?
C74 N25 C78 C77 -1.0(11) . . . . ?
C74 N25 C78 C79 -179.9(7) . . . . ?
C74 N25 Fe3 N22 18.8(7) . . . . ?
C74 N25 Fe3 N31 122.9(7) . . . . ?
C74 N25 Fe3 N33 -104.4(16) . . . . ?
C74 C75 C76 C77 1.1(13) . . . . ?
C75 C76 C77 C78 0.6(14) . . . . ?
C76 C77 C78 N25 -0.7(13) . . . . ?
C76 C77 C78 C79 178.1(8) . . . . ?
C77 C78 C79 N26 -179.3(8) . . . . ?
C77 C78 C79 C80 2.2(14) . . . . ?
C78 N25 C74 C63 -177.4(7) . . . . ?
C78 N25 C74 C75 2.8(11) . . . . ?
C78 N25 C74 Fe3 -147.2(9) . . . . ?
C78 N25 Fe3 N22 160.2(8) . . . . ?
C78 N25 Fe3 N31 -95.6(10) . . . . ?
C78 N25 Fe3 N33 37(2) . . . . ?
C78 C79 C80 C81 -180.0(8) . . . . ?
C79 N26 C83 C82 -1.2(16) . . . . ?
C79 C80 C81 C82 -1.0(13) . . . . ?
C80 C81 C82 C83 -0.7(14) . . . . ?
C81 C82 C83 N26 1.8(16) . . . . ?
C83 N26 C79 C78 -179.1(9) . . . . ?
C83 N26 C79 C80 -0.6(14) . . . . ?
C91 C92 C94 N33 -151.2(8) . . . . ?
C91 C92 C94 C95 32.6(13) . . . . ?
C91 C92 C94 Fe3 -175.6(9) . . . . ?
C91 C93 C104 N35 -176.3(8) . . . . ?
C91 C93 C104 C105 1.6(14) . . . . ?
C92 N31 N32 Fe1 -168.6(6) . . . . ?
C92 N31 N32 C93 0.6(8) . . . . ?
C92 C91 C93 N32 2.0(8) . . . . ?
C92 C91 C93 C104 -178.5(8) . . . . ?
C92 C94 C95 C96 179.8(8) . . . . ?
C93 C91 C92 N31 -1.5(8) . . . . ?
C93 C91 C92 C94 -175.8(7) . . . . ?
C93 C91 C92 Fe3 17(2) . . . . ?
C93 C104 C105 C106 -178.1(7) . . . . ?
C94 N33 C98 C97 0.0(11) . . . . ?
C94 N33 C98 C99A 178.7(7) . . . . ?
C94 N33 Fe3 N22 127.8(7) . . . . ?
C94 N33 Fe3 N25 -110.1(16) . . . . ?
C94 N33 Fe3 N31 22.6(8) . . . . ?
C94 C95 C96 C97 -3.4(14) . . . . ?
C95 C96 C97 C98 1.6(14) . . . . ?
C96 C97 C98 N33 0.2(14) . . . . ?
C96 C97 C98 C99A -178.4(9) . . . . ?
C97 C98 C99A N34A 157.7(9) . . . . ?
C97 C98 C99A C10B -17.2(13) . . . . ?
C98 N33 C94 C92 -178.2(7) . . . . ?
C98 N33 C94 C95 -2.1(12) . . . . ?
C98 N33 C94 Fe3 -145.9(9) . . . . ?
C98 N33 Fe3 N22 -95.1(10) . . . . ?
C98 N33 Fe3 N25 27(2) . . . . ?
C98 N33 Fe3 N31 159.7(8) . . . . ?
C98 C99A N34A C0AA -179.7(10) . . . . ?
C98 C99A C10B C11A 177.8(10) . . . . ?
C99A N34A C0AA C12A 3.2(19) . . . . ?
C11A C12A C0AA N34A 0(2) . . . . ?
C12A C11A C10B C99A 0.2(19) . . . . ?
N34A C99A C10B C11A 3.1(16) . . . . ?
C10B C99A N34A C0AA -4.7(15) . . . . ?
C10B C11A C12A C0AA -1.8(19) . . . . ?
C104 N35 C108 C107 1.5(10) . . . . ?
C104 N35 C108 C109 -176.6(6) . . . . ?
C104 C105 C106 C107 1.8(11) . . . . ?
C105 C106 C107 C108 -1.5(12) . . . . ?
C106 C107 C108 N35 -0.2(11) . . . . ?
C106 C107 C108 C109 177.5(8) . . . . ?
C107 C108 C109 N36 -172.9(7) . . . . ?
C107 C108 C109 C110 8.0(13) . . . . ?
C108 N35 C104 C93 176.9(6) . . . . ?
C108 N35 C104 C105 -1.2(10) . . . . ?
C108 C109 C110 C111 -179.2(8) . . . . ?
C109 N36 C113 C112 0.2(12) . . . . ?
C109 C110 C111 C112 -1.2(13) . . . . ?
C110 C111 C112 C113 0.1(14) . . . . ?
C111 C112 C113 N36 0.4(13) . . . . ?
C113 N36 C109 C108 179.6(7) . . . . ?
C113 N36 C109 C110 -1.3(11) . . . . ?
Fe3 N22 C63 C61 163.1(7) . . . . ?
Fe3 N22 C63 C74 -13.7(8) . . . . ?
Fe3 N25 C74 C63 -30.2(9) . . . . ?
Fe3 N25 C74 C75 150.0(8) . . . . ?
Fe3 N25 C78 C77 -136.7(10) . . . . ?
Fe3 N25 C78 C79 44.4(13) . . . . ?
Fe3 N31 N32 Fe1 31.2(19) . . . . ?
Fe3 N31 N32 C93 -159.6(15) . . . . ?
Fe3 N31 C92 C91 172.6(7) . . . . ?
Fe3 N31 C92 C94 -12.7(9) . . . . ?
Fe3 N33 C94 C92 -32.2(9) . . . . ?
Fe3 N33 C94 C95 143.8(10) . . . . ?
Fe3 N33 C98 C97 -130.9(10) . . . . ?
Fe3 N33 C98 C99A 47.8(12) . . . . ?
Fe3 C63 C74 N25 22.0(6) . . . . ?
Fe3 C63 C74 C75 -158.2(8) . . . . ?
Fe3 C74 C75 C76 53(2) . . . . ?
Fe3 C92 C94 N33 24.4(7) . . . . ?
Fe3 C92 C94 C95 -151.8(9) . . . . ?
Fe3 C94 C95 C96 69.6(18) . . . . ?

_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_tr_2013_fe3_100k_50ps
_database_code_depnum_ccdc_archive 'CCDC 1942224'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_100k_50ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_100k_50ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_100k_50ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.311 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_100k_50ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        280 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_100k_50ps 
;
PROBLEM: FCF-based   Twin Law ( 1-1 2)[ 4-5 5] Est.d BASF       0.94 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_100k_50ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.76 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_50ps 
;
PROBLEM: Hirshfeld Test Diff for    C63      --C74      .        7.9 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_100k_50ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_100k_50ps_2 
;
PROBLEM: Hirshfeld Test Diff for    N2       --C3       .        5.1 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_100k_50ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N31      .       0.16 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_100k_50ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_100k_50ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_100k_50ps 
;
PROBLEM: Large Average Ueq of Residue Including       F11      0.111 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_100k_50ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0135 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_100k_50ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    179.482 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 05:27 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H61 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H61 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1966.61
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3997
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3112
_diffrn_reflns_av_unetI/netI     0.2941
_diffrn_reflns_Laue_measured_fraction_full 0.686
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143082
_diffrn_reflns_point_group_measured_fraction_full 0.686
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        22.997
_diffrn_reflns_theta_max         22.997
_diffrn_reflns_theta_min         1.727
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.686
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5365
_reflns_number_total             8473
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.046
_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)+(0.1271P)²+4.8928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42),
 C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53),
  C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71), C72(H72),
 C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83),
  C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A), C10B(H10B),
 C105(H105), C106(H106), C107(H107), C110(H110), C111(H111), C112(H112),
 C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50136(5) 0.17472(7) 0.26890(4) 0.0570(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48517(5) 0.59257(7) 0.23131(4) 0.0537(4) Uani 1 1 d . . . . .
N1 N 0.4950(3) 0.2471(4) 0.2065(3) 0.0565(17) Uani 1 1 d . . . . .
N2 N 0.4500(3) 0.2877(4) 0.1669(3) 0.0548(17) Uani 1 1 d . . . . .
N3 N 0.5813(3) 0.1726(4) 0.2721(3) 0.0596(17) Uani 1 1 d . . . . .
N4 N 0.5366(3) 0.1008(4) 0.3330(3) 0.0619(18) Uani 1 1 d . . . . .
N5 N 0.3899(3) 0.4147(4) 0.0883(3) 0.0539(17) Uani 1 1 d . . . . .
N6 N 0.2951(3) 0.4977(4) 0.1030(3) 0.0610(17) Uani 1 1 d . . . . .
N11 N 0.3917(3) 0.4419(4) 0.1984(3) 0.0507(16) Uani 1 1 d . . . . .
H11 H 0.394414 0.426217 0.167125 0.061 Uiso 1 1 calc R . . . .
N12 N 0.4267(3) 0.5027(4) 0.2318(3) 0.0492(15) Uani 1 1 d . . . . .
N13 N 0.3254(3) 0.2874(4) 0.1570(3) 0.0554(16) Uani 1 1 d . . . . .
N14 N 0.3579(4) 0.1887(5) 0.0883(3) 0.078(2) Uani 1 1 d . . . . .
N15 N 0.4801(3) 0.6127(4) 0.3002(2) 0.0516(16) Uani 1 1 d . . . . .
N16 N 0.5410(3) 0.6911(4) 0.2544(3) 0.0571(17) Uani 1 1 d . . . . .
N21 N 0.5538(3) 0.5129(4) 0.2487(3) 0.0552(17) Uani 1 1 d . . . . .
N22 N 0.5920(3) 0.4719(4) 0.2923(3) 0.0574(17) Uani 1 1 d . . . . .
N23 N 0.4896(3) 0.5775(4) 0.1619(2) 0.0514(16) Uani 1 1 d . . . . .
N24 N 0.4183(3) 0.6663(4) 0.1889(3) 0.0564(17) Uani 1 1 d . . . . .
N25 N 0.6665(3) 0.3407(4) 0.3582(3) 0.0661(18) Uani 1 1 d . . . . .
N26 N 0.6298(4) 0.2581(6) 0.4309(4) 0.100(3) Uani 1 1 d . . . . .
N31 N 0.5398(3) 0.3324(4) 0.3447(3) 0.0546(16) Uani 1 1 d . . . . .
N32 N 0.5004(3) 0.2726(4) 0.3154(2) 0.0530(16) Uani 1 1 d . . . . .
N33 N 0.5903(3) 0.4894(5) 0.4012(3) 0.0642(18) Uani 1 1 d . . . . .
N35 N 0.4213(3) 0.1675(4) 0.2673(3) 0.0539(16) Uani 1 1 d . . . . .
N36 N 0.4724(3) 0.0772(4) 0.2199(3) 0.0603(17) Uani 1 1 d . . . . .
C1 C 0.5308(4) 0.2985(5) 0.1442(3) 0.060(2) Uani 1 1 d . . . . .
H1 H 0.557376 0.311851 0.125222 0.072 Uiso 1 1 calc R . . . .
C2 C 0.5448(4) 0.2551(5) 0.1934(3) 0.056(2) Uani 1 1 d . . . . .
C3 C 0.4710(4) 0.3176(5) 0.1292(3) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.5976(4) 0.2128(5) 0.2330(4) 0.059(2) Uani 1 1 d . . . . .
C5 C 0.6562(5) 0.2086(5) 0.2336(4) 0.069(2) Uani 1 1 d . . . . .
H5 H 0.667610 0.238475 0.207054 0.083 Uiso 1 1 calc R . . . .
C6 C 0.6981(4) 0.1594(6) 0.2740(4) 0.077(3) Uani 1 1 d . . . . .
H6 H 0.738649 0.154833 0.274982 0.092 Uiso 1 1 calc R . . . .
C7 C 0.6812(4) 0.1173(5) 0.3126(3) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.710055 0.084007 0.340344 0.082 Uiso 1 1 calc R . . . .
C8 C 0.6238(4) 0.1234(5) 0.3109(4) 0.062(2) Uani 1 1 d . . . . .
C9 C 0.5967(5) 0.0825(5) 0.3473(4) 0.066(2) Uani 1 1 d . . . . .
C10 C 0.6269(4) 0.0283(5) 0.3904(4) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.668526 0.014668 0.398814 0.083 Uiso 1 1 calc R . . . .
C11 C 0.5954(5) -0.0052(6) 0.4208(4) 0.081(3) Uani 1 1 d . . . . .
H11A H 0.615536 -0.041918 0.450926 0.097 Uiso 1 1 calc R . . . .
C12 C 0.5351(5) 0.0135(6) 0.4083(4) 0.082(3) Uani 1 1 d . . . . .
H12 H 0.513173 -0.009211 0.429520 0.098 Uiso 1 1 calc R . . . .
C13 C 0.5070(4) 0.0667(5) 0.3636(4) 0.073(3) Uani 1 1 d . . . . .
H13 H 0.465058 0.079415 0.354289 0.088 Uiso 1 1 calc R . . . .
C14 C 0.4310(4) 0.3619(5) 0.0806(3) 0.057(2) Uani 1 1 d . . . . .
C15 C 0.4325(4) 0.3476(5) 0.0287(4) 0.062(2) Uani 1 1 d . . . . .
H15 H 0.462578 0.310892 0.023682 0.075 Uiso 1 1 calc R . . . .
C16 C 0.3901(4) 0.3874(5) -0.0149(3) 0.063(2) Uani 1 1 d . . . . .
H16 H 0.390201 0.377815 -0.050564 0.075 Uiso 1 1 calc R . . . .
C17 C 0.3477(4) 0.4404(5) -0.0071(3) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.318059 0.468112 -0.037179 0.066 Uiso 1 1 calc R . . . .
C18 C 0.3485(4) 0.4534(5) 0.0454(4) 0.056(2) Uani 1 1 d . . . . .
C19 C 0.3019(4) 0.5090(5) 0.0549(3) 0.061(2) Uani 1 1 d . . . . .
C20 C 0.2652(4) 0.5659(5) 0.0161(3) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.270801 0.573675 -0.017689 0.072 Uiso 1 1 calc R . . . .
C21 C 0.2205(4) 0.6107(5) 0.0274(4) 0.070(2) Uani 1 1 d . . . . .
H21 H 0.195488 0.650658 0.001532 0.084 Uiso 1 1 calc R . . . .
C22 C 0.2120(4) 0.5979(5) 0.0759(4) 0.064(2) Uani 1 1 d . . . . .
H22 H 0.180416 0.626877 0.083686 0.077 Uiso 1 1 calc R . . . .
C23 C 0.2507(4) 0.5420(6) 0.1127(4) 0.072(2) Uani 1 1 d . . . . .
H23 H 0.245934 0.534080 0.146814 0.087 Uiso 1 1 calc R . . . .
C31 C 0.3610(4) 0.4480(5) 0.2677(3) 0.057(2) Uani 1 1 d . . . . .
H31 H 0.339266 0.438504 0.291579 0.068 Uiso 1 1 calc R . . . .
C32 C 0.3522(4) 0.4083(5) 0.2192(4) 0.057(2) Uani 1 1 d . . . . .
C33 C 0.4084(4) 0.5050(5) 0.2747(3) 0.0501(19) Uani 1 1 d . . . . .
C34 C 0.3089(4) 0.3434(6) 0.1895(3) 0.059(2) Uani 1 1 d . . . . .
C35 C 0.2535(4) 0.3380(5) 0.1948(3) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.243223 0.376290 0.218607 0.075 Uiso 1 1 calc R . . . .
C36 C 0.2123(4) 0.2757(6) 0.1649(3) 0.068(2) Uani 1 1 d . . . . .
H36 H 0.173214 0.272116 0.167596 0.082 Uiso 1 1 calc R . . . .
C37 C 0.2280(4) 0.2198(5) 0.1319(3) 0.061(2) Uani 1 1 d . . . . .
H37 H 0.200185 0.176580 0.111892 0.073 Uiso 1 1 calc R . . . .
C38 C 0.2856(4) 0.2268(5) 0.1278(3) 0.059(2) Uani 1 1 d . . . . .
C39 C 0.3038(5) 0.1712(6) 0.0910(3) 0.063(2) Uani 1 1 d . . . . .
C40 C 0.2664(4) 0.1079(6) 0.0583(4) 0.070(2) Uani 1 1 d . . . . .
H40 H 0.227542 0.096523 0.060177 0.084 Uiso 1 1 calc R . . . .
C41 C 0.2864(5) 0.0618(5) 0.0230(4) 0.078(3) Uani 1 1 d . . . . .
H41 H 0.261246 0.018426 0.000117 0.094 Uiso 1 1 calc R . . . .
C42 C 0.3427(5) 0.0784(6) 0.0208(4) 0.078(3) Uani 1 1 d . . . . .
H42 H 0.357744 0.046935 -0.002907 0.094 Uiso 1 1 calc R . . . .
C43 C 0.3757(5) 0.1418(7) 0.0541(4) 0.086(3) Uani 1 1 d . . . . .
H43 H 0.414811 0.153714 0.052824 0.104 Uiso 1 1 calc R . . . .
C44 C 0.4391(4) 0.5683(5) 0.3154(3) 0.052(2) Uani 1 1 d . . . . .
C45 C 0.4317(4) 0.5869(5) 0.3638(3) 0.062(2) Uani 1 1 d . . . . .
H45 H 0.403114 0.554946 0.374430 0.074 Uiso 1 1 calc R . . . .
C46 C 0.4654(4) 0.6515(5) 0.3968(3) 0.066(2) Uani 1 1 d . . . . .
H46 H 0.460543 0.664404 0.430429 0.079 Uiso 1 1 calc R . . . .
C47 C 0.5066(4) 0.6978(5) 0.3809(3) 0.066(2) Uani 1 1 d . . . . .
H47 H 0.530558 0.742449 0.403419 0.080 Uiso 1 1 calc R . . . .
C48 C 0.5121(4) 0.6780(5) 0.3321(3) 0.060(2) Uani 1 1 d . . . . .
C49 C 0.5502(4) 0.7214(5) 0.3055(4) 0.063(2) Uani 1 1 d . . . . .
C50 C 0.5897(4) 0.7883(6) 0.3278(4) 0.078(3) Uani 1 1 d . . . . .
H50 H 0.594668 0.808653 0.363338 0.094 Uiso 1 1 calc R . . . .
C51 C 0.6219(5) 0.8260(6) 0.2995(4) 0.087(3) Uani 1 1 d . . . . .
H51 H 0.649787 0.871825 0.314811 0.104 Uiso 1 1 calc R . . . .
C52 C 0.6123(4) 0.7949(6) 0.2479(4) 0.082(3) Uani 1 1 d . . . . .
H52 H 0.633867 0.819726 0.226932 0.098 Uiso 1 1 calc R . . . .
C53 C 0.5724(4) 0.7290(6) 0.2266(4) 0.072(2) Uani 1 1 d . . . . .
H53 H 0.566578 0.709086 0.190869 0.086 Uiso 1 1 calc R . . . .
C61 C 0.6248(4) 0.4451(5) 0.2251(4) 0.058(2) Uani 1 1 d . . . . .
H61 H 0.648094 0.424141 0.204629 0.070 Uiso 1 1 calc R . . . .
C62 C 0.5736(4) 0.4945(5) 0.2072(3) 0.057(2) Uani 1 1 d . . . . .
C63 C 0.6352(4) 0.4323(5) 0.2796(4) 0.061(2) Uani 1 1 d . . . . .
C64 C 0.5360(4) 0.5306(5) 0.1563(3) 0.055(2) Uani 1 1 d . . . . .
C65 C 0.5391(4) 0.5203(5) 0.1040(3) 0.058(2) Uani 1 1 d . . . . .
H65 H 0.569734 0.485319 0.098593 0.070 Uiso 1 1 calc R . . . .
C66 C 0.4968(4) 0.5622(5) 0.0613(4) 0.065(2) Uani 1 1 d . . . . .
H66 H 0.499202 0.557398 0.026010 0.078 Uiso 1 1 calc R . . . .
C67 C 0.4512(4) 0.6110(5) 0.0679(3) 0.059(2) Uani 1 1 d . . . . .
H67 H 0.421388 0.638785 0.037928 0.071 Uiso 1 1 calc R . . . .
C68 C 0.4504(4) 0.6179(5) 0.1196(4) 0.056(2) Uani 1 1 d . . . . .
C69 C 0.4069(4) 0.6695(5) 0.1348(3) 0.057(2) Uani 1 1 d . . . . .
C70 C 0.3586(4) 0.7159(5) 0.1011(4) 0.067(2) Uani 1 1 d . . . . .
H70 H 0.351649 0.717314 0.063230 0.081 Uiso 1 1 calc R . . . .
C71 C 0.3199(4) 0.7608(5) 0.1205(4) 0.075(2) Uani 1 1 d . . . . .
H71 H 0.286460 0.793222 0.097087 0.090 Uiso 1 1 calc R . . . .
C72 C 0.3324(4) 0.7560(5) 0.1764(4) 0.068(2) Uani 1 1 d . . . . .
H72 H 0.307002 0.785369 0.192091 0.081 Uiso 1 1 calc R . . . .
C73 C 0.3801(4) 0.7100(5) 0.2081(4) 0.060(2) Uani 1 1 d . . . . .
H73 H 0.387579 0.707925 0.246112 0.072 Uiso 1 1 calc R . . . .
C74 C 0.6825(4) 0.3836(5) 0.3206(4) 0.067(3) Uani 1 1 d . . . . .
C75 C 0.7402(5) 0.3808(6) 0.3205(4) 0.078(3) Uani 1 1 d . . . . .
H75 H 0.750292 0.409797 0.292906 0.094 Uiso 1 1 calc R . . . .
C76 C 0.7844(5) 0.3349(6) 0.3616(5) 0.088(3) Uani 1 1 d . . . . .
H76 H 0.825128 0.332746 0.362578 0.106 Uiso 1 1 calc R . . . .
C77 C 0.7683(5) 0.2934(6) 0.4001(4) 0.080(3) Uani 1 1 d . . . . .
H77 H 0.798284 0.262478 0.428326 0.096 Uiso 1 1 calc R . . . .
C78 C 0.7093(4) 0.2952(6) 0.3993(4) 0.076(3) Uani 1 1 d . . . . .
C79 C 0.6890(5) 0.2504(6) 0.4383(4) 0.075(3) Uani 1 1 d . . . . .
C80 C 0.7276(4) 0.2040(6) 0.4818(4) 0.077(3) Uani 1 1 d . . . . .
H80 H 0.769670 0.200377 0.487454 0.093 Uiso 1 1 calc R . . . .
C81 C 0.7051(5) 0.1634(6) 0.5166(4) 0.081(3) Uani 1 1 d . . . . .
H81 H 0.731019 0.129768 0.546034 0.097 Uiso 1 1 calc R . . . .
C82 C 0.6455(6) 0.1711(6) 0.5090(4) 0.085(3) Uani 1 1 d . . . . .
H82 H 0.628909 0.143486 0.532930 0.102 Uiso 1 1 calc R . . . .
C83 C 0.6099(5) 0.2197(7) 0.4662(4) 0.102(3) Uani 1 1 d . . . . .
H83 H 0.568246 0.226236 0.461465 0.122 Uiso 1 1 calc R . . . .
C91 C 0.4601(4) 0.3433(5) 0.3695(3) 0.057(2) Uani 1 1 d . . . . .
H91 H 0.433150 0.360229 0.387340 0.068 Uiso 1 1 calc R . . . .
C92 C 0.5170(4) 0.3758(5) 0.3771(3) 0.059(2) Uani 1 1 d . . . . .
C93 C 0.4514(4) 0.2803(5) 0.3298(3) 0.053(2) Uani 1 1 d . . . . .
C94 C 0.5526(4) 0.4420(5) 0.4167(3) 0.062(2) Uani 1 1 d . . . . .
C95 C 0.5474(4) 0.4455(6) 0.4666(4) 0.084(3) Uani 1 1 d . . . . .
H95 H 0.521530 0.406574 0.476193 0.101 Uiso 1 1 calc R . . . .
C96 C 0.5815(5) 0.5079(7) 0.5031(4) 0.091(3) Uani 1 1 d . . . . .
H96 H 0.577527 0.515468 0.537570 0.109 Uiso 1 1 calc R . . . .
C97 C 0.6205(5) 0.5579(6) 0.4879(4) 0.082(3) Uani 1 1 d . . . . .
H97 H 0.644866 0.600330 0.512249 0.098 Uiso 1 1 calc R . . . .
C98 C 0.6247(4) 0.5472(6) 0.4378(4) 0.065(2) Uani 1 1 d . . . . .
C99A C 0.6678(4) 0.5988(7) 0.4207(4) 0.072(2) Uani 1 1 d . . . . .
C11A C 0.7351(5) 0.7168(7) 0.4300(5) 0.111(4) Uani 1 1 d . . . . .
H11B H 0.754280 0.767847 0.448694 0.133 Uiso 1 1 calc R . . . .
C12A C 0.7490(5) 0.6871(7) 0.3874(4) 0.093(3) Uani 1 1 d . . . . .
H12A H 0.775964 0.717638 0.374083 0.112 Uiso 1 1 calc R . . . .
N34A N 0.6842(4) 0.5673(5) 0.3801(3) 0.095(3) Uani 1 1 d . . . . .
C10B C 0.6939(5) 0.6739(7) 0.4464(4) 0.091(3) Uani 1 1 d . . . . .
H10B H 0.683298 0.696153 0.475550 0.109 Uiso 1 1 calc R . . . .
C104 C 0.4038(4) 0.2202(5) 0.3012(3) 0.055(2) Uani 1 1 d . . . . .
C105 C 0.3472(4) 0.2115(5) 0.3048(3) 0.062(2) Uani 1 1 d . . . . .
H105 H 0.334751 0.248387 0.328019 0.075 Uiso 1 1 calc R . . . .
C106 C 0.3091(4) 0.1483(6) 0.2742(3) 0.063(2) Uani 1 1 d . . . . .
H106 H 0.269513 0.142386 0.275600 0.076 Uiso 1 1 calc R . . . .
C107 C 0.3276(4) 0.0926(5) 0.2410(3) 0.065(2) Uani 1 1 d . . . . .
H107 H 0.301586 0.047895 0.220594 0.078 Uiso 1 1 calc R . . . .
C108 C 0.3839(4) 0.1039(5) 0.2388(3) 0.057(2) Uani 1 1 d . . . . .
C109 C 0.4144(4) 0.0529(5) 0.2083(3) 0.060(2) Uani 1 1 d . . . . .
C110 C 0.3873(4) -0.0110(5) 0.1716(3) 0.068(2) Uani 1 1 d . . . . .
H110 H 0.345809 -0.025612 0.163584 0.082 Uiso 1 1 calc R . . . .
C111 C 0.4219(5) -0.0541(5) 0.1464(4) 0.078(3) Uani 1 1 d . . . . .
H111 H 0.404426 -0.099556 0.121112 0.093 Uiso 1 1 calc R . . . .
C112 C 0.4810(5) -0.0311(6) 0.1578(4) 0.084(3) Uani 1 1 d . . . . .
H112 H 0.505264 -0.059409 0.140611 0.101 Uiso 1 1 calc R . . . .
C113 C 0.5044(4) 0.0347(5) 0.1952(4) 0.070(2) Uani 1 1 d . . . . .
H113 H 0.545748 0.050339 0.203790 0.084 Uiso 1 1 calc R . . . .
B1 B 0.5425(6) 0.8036(7) 0.0836(4) 0.070(3) Uani 1 1 d . . . . .
F11 F 0.4903(2) 0.7997(3) 0.0932(3) 0.1028(18) Uani 1 1 d . . . . .
F12 F 0.5317(5) 0.8073(5) 0.0295(3) 0.187(4) Uani 1 1 d . . . . .
F13 F 0.5788(2) 0.7320(3) 0.10591(19) 0.0757(13) Uani 1 1 d . . . . .
F14 F 0.5722(2) 0.8781(3) 0.1080(3) 0.115(2) Uani 1 1 d . . . . .
B2 B 0.7906(6) 0.9183(9) 0.3672(5) 0.082(3) Uani 1 1 d . . . . .
F21 F 0.7468(2) 0.9198(3) 0.38914(19) 0.0801(14) Uani 1 1 d . . . . .
F22 F 0.8400(3) 0.8745(4) 0.3991(4) 0.153(3) Uani 1 1 d . . . . .
F23 F 0.7693(3) 0.8761(5) 0.3182(3) 0.163(3) Uani 1 1 d . . . . .
F24 F 0.8084(2) 1.0012(3) 0.3613(2) 0.0836(14) Uani 1 1 d . . . . .
B3 B 0.2140(5) 0.9301(7) 0.1314(4) 0.063(3) Uani 1 1 d . . . . .
F31 F 0.1671(2) 0.8733(3) 0.11589(19) 0.0925(16) Uani 1 1 d . . . . .
F32 F 0.25053(19) 0.9138(3) 0.18483(19) 0.0694(12) Uani 1 1 d . . . . .
F33 F 0.2467(2) 0.9264(3) 0.09729(19) 0.0731(13) Uani 1 1 d . . . . .
F34 F 0.1912(2) 1.0150(3) 0.12992(19) 0.0810(14) Uani 1 1 d . . . . .
B0AA B 0.5504(5) 0.8063(7) 0.5136(4) 0.066(3) Uani 1 1 d . . . . .
F5 F 0.4995(3) 0.8542(4) 0.4822(3) 0.120(2) Uani 1 1 d . . . . .
F6 F 0.5306(3) 0.7240(3) 0.51441(19) 0.0963(17) Uani 1 1 d . . . . .
F1 F 0.5728(2) 0.8405(3) 0.5645(2) 0.0882(15) Uani 1 1 d . . . . .
F2 F 0.5905(2) 0.8101(3) 0.4871(2) 0.0933(16) Uani 1 1 d . . . . .
C0AA C 0.7224(6) 0.6119(8) 0.3647(5) 0.118(4) Uani 1 1 d . . . . .
H0AA H 0.732373 0.589548 0.335193 0.141 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6081(6) 0.4099(9) 0.3615(6) 0.075(7) Uani 0.089(5) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.941(6) . ?
Fe1 N3 1.855(6) . ?
Fe1 N4 1.955(7) . ?
Fe1 N32 1.941(6) . ?
Fe1 N35 1.873(6) . ?
Fe1 N36 1.934(7) . ?
Fe2 N12 1.953(6) . ?
Fe2 N15 1.880(6) . ?
Fe2 N16 1.955(6) . ?
Fe2 N21 1.949(6) . ?
Fe2 N23 1.877(6) . ?
Fe2 N24 1.940(7) . ?
N1 N2 1.347(8) . ?
N1 C2 1.340(9) . ?
N2 C3 1.334(9) . ?
N3 C4 1.363(10) . ?
N3 C8 1.373(10) . ?
N4 C9 1.360(10) . ?
N4 C13 1.342(10) . ?
N5 C14 1.332(9) . ?
N5 C18 1.339(10) . ?
N6 C19 1.340(9) . ?
N6 C23 1.343(10) . ?
N11 H11 0.8800 . ?
N11 N12 1.344(8) . ?
N11 C32 1.338(9) . ?
N12 C33 1.343(8) . ?
N13 C34 1.362(9) . ?
N13 C38 1.350(9) . ?
N14 C39 1.330(10) . ?
N14 C43 1.331(11) . ?
N15 C44 1.352(9) . ?
N15 C48 1.353(9) . ?
N16 C49 1.363(9) . ?
N16 C53 1.341(10) . ?
N21 N22 1.338(8) . ?
N21 C62 1.356(9) . ?
N22 C63 1.326(10) . ?
N22 Fe3 1.965(16) . ?
N23 C64 1.358(9) . ?
N23 C68 1.321(10) . ?
N24 C69 1.351(9) . ?
N24 C73 1.355(9) . ?
N25 C74 1.347(10) . ?
N25 C78 1.377(11) . ?
N25 Fe3 1.766(15) . ?
N26 C79 1.343(11) . ?
N26 C83 1.317(11) . ?
N31 N32 1.338(8) . ?
N31 C92 1.335(9) . ?
N31 Fe3 1.922(16) . ?
N32 C93 1.342(9) . ?
N33 C94 1.320(9) . ?
N33 C98 1.347(10) . ?
N33 Fe3 1.749(15) . ?
N35 C104 1.373(9) . ?
N35 C108 1.350(9) . ?
N36 C109 1.345(10) . ?
N36 C113 1.326(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(11) . ?
C1 C3 1.355(11) . ?
C2 C4 1.461(11) . ?
C3 C14 1.460(11) . ?
C4 C5 1.376(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.341(11) . ?
C8 C9 1.465(11) . ?
C9 C10 1.383(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(11) . ?
C11 H11A 0.9500 . ?
C11 C12 1.370(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.357(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(10) . ?
C18 C19 1.482(11) . ?
C19 C20 1.387(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.359(10) . ?
C31 C33 1.379(10) . ?
C32 C34 1.442(11) . ?
C33 C44 1.436(10) . ?
C34 C35 1.362(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.359(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.405(11) . ?
C38 C39 1.461(11) . ?
C39 C40 1.387(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.370(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.355(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.372(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.367(10) . ?
C48 C49 1.477(11) . ?
C49 C50 1.370(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.364(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.358(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.360(11) . ?
C61 C63 1.378(11) . ?
C62 C64 1.428(11) . ?
C63 C74 1.451(12) . ?
C63 Fe3 2.476(17) . ?
C64 C65 1.411(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.369(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.369(10) . ?
C68 C69 1.457(11) . ?
C69 C70 1.368(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.377(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.394(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.339(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.362(11) . ?
C74 Fe3 2.393(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.396(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.359(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.382(12) . ?
C78 C79 1.447(13) . ?
C79 C80 1.381(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.359(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.350(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.363(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.375(10) . ?
C91 C93 1.384(10) . ?
C92 C94 1.482(11) . ?
C92 Fe3 2.381(17) . ?
C93 C104 1.440(11) . ?
C94 C95 1.358(11) . ?
C94 Fe3 2.321(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.391(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.361(12) . ?
C97 H97 0.9500 . ?
C97 C98 1.363(11) . ?
C98 C99A 1.479(12) . ?
C99A N34A 1.346(10) . ?
C99A C10B 1.366(12) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.351(12) . ?
C11A C10B 1.363(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.347(13) . ?
N34A C0AA 1.305(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.376(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.371(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.397(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.359(10) . ?
C108 C109 1.475(11) . ?
C109 C110 1.364(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.388(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.362(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.380(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.341(11) . ?
B1 F12 1.352(11) . ?
B1 F13 1.389(11) . ?
B1 F14 1.376(11) . ?
B2 F21 1.348(11) . ?
B2 F22 1.349(14) . ?
B2 F23 1.367(13) . ?
B2 F24 1.366(12) . ?
B3 F31 1.351(10) . ?
B3 F32 1.385(11) . ?
B3 F33 1.373(10) . ?
B3 F34 1.405(11) . ?
B0AA F5 1.399(11) . ?
B0AA F6 1.349(10) . ?
B0AA F1 1.358(11) . ?
B0AA F2 1.358(11) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 160.3(3) . . ?
N1 Fe1 N32 94.2(3) . . ?
N3 Fe1 N1 79.8(3) . . ?
N3 Fe1 N4 80.6(3) . . ?
N3 Fe1 N32 102.9(3) . . ?
N3 Fe1 N35 175.4(3) . . ?
N3 Fe1 N36 97.4(3) . . ?
N32 Fe1 N4 90.2(3) . . ?
N35 Fe1 N1 103.8(3) . . ?
N35 Fe1 N4 95.8(3) . . ?
N35 Fe1 N32 79.9(3) . . ?
N35 Fe1 N36 79.9(3) . . ?
N36 Fe1 N1 88.7(3) . . ?
N36 Fe1 N4 93.8(3) . . ?
N36 Fe1 N32 159.7(3) . . ?
N12 Fe2 N16 160.7(3) . . ?
N15 Fe2 N12 79.9(3) . . ?
N15 Fe2 N16 80.8(3) . . ?
N15 Fe2 N21 102.0(3) . . ?
N15 Fe2 N24 98.1(3) . . ?
N21 Fe2 N12 94.8(2) . . ?
N21 Fe2 N16 90.1(3) . . ?
N23 Fe2 N12 101.6(3) . . ?
N23 Fe2 N15 177.6(3) . . ?
N23 Fe2 N16 97.7(3) . . ?
N23 Fe2 N21 79.8(3) . . ?
N23 Fe2 N24 80.1(3) . . ?
N24 Fe2 N12 89.1(2) . . ?
N24 Fe2 N16 92.7(2) . . ?
N24 Fe2 N21 159.9(3) . . ?
N2 N1 Fe1 136.2(6) . . ?
C2 N1 Fe1 117.1(6) . . ?
C2 N1 N2 106.3(6) . . ?
C3 N2 N1 109.6(6) . . ?
C4 N3 Fe1 120.6(6) . . ?
C4 N3 C8 118.7(7) . . ?
C8 N3 Fe1 120.3(6) . . ?
C9 N4 Fe1 116.1(6) . . ?
C13 N4 Fe1 126.1(6) . . ?
C13 N4 C9 117.8(7) . . ?
C14 N5 C18 119.6(6) . . ?
C19 N6 C23 118.2(7) . . ?
N12 N11 H11 124.6 . . ?
C32 N11 H11 124.6 . . ?
C32 N11 N12 110.9(6) . . ?
N11 N12 Fe2 139.3(5) . . ?
C33 N12 Fe2 115.0(5) . . ?
C33 N12 N11 105.1(5) . . ?
C38 N13 C34 119.7(7) . . ?
C39 N14 C43 117.7(8) . . ?
C44 N15 Fe2 119.8(5) . . ?
C44 N15 C48 119.4(6) . . ?
C48 N15 Fe2 120.4(5) . . ?
C49 N16 Fe2 115.1(5) . . ?
C53 N16 Fe2 127.4(6) . . ?
C53 N16 C49 117.5(7) . . ?
N22 N21 Fe2 138.2(5) . . ?
N22 N21 C62 105.8(6) . . ?
C62 N21 Fe2 115.8(6) . . ?
N21 N22 Fe3 150.6(6) . . ?
C63 N22 N21 110.0(6) . . ?
C63 N22 Fe3 95.6(7) . . ?
C64 N23 Fe2 119.5(6) . . ?
C68 N23 Fe2 119.7(6) . . ?
C68 N23 C64 120.6(7) . . ?
C69 N24 Fe2 116.3(6) . . ?
C69 N24 C73 117.6(7) . . ?
C73 N24 Fe2 125.9(6) . . ?
C74 N25 C78 120.3(8) . . ?
C74 N25 Fe3 99.6(7) . . ?
C78 N25 Fe3 129.4(8) . . ?
C83 N26 C79 118.0(9) . . ?
N32 N31 Fe3 155.6(7) . . ?
C92 N31 N32 110.8(6) . . ?
C92 N31 Fe3 92.2(7) . . ?
N31 N32 Fe1 137.1(6) . . ?
N31 N32 C93 105.6(6) . . ?
C93 N32 Fe1 116.6(6) . . ?
C94 N33 C98 116.3(7) . . ?
C94 N33 Fe3 97.3(7) . . ?
C98 N33 Fe3 132.4(8) . . ?
C104 N35 Fe1 118.9(6) . . ?
C108 N35 Fe1 120.7(5) . . ?
C108 N35 C104 119.9(6) . . ?
C109 N36 Fe1 117.2(6) . . ?
C113 N36 Fe1 125.4(6) . . ?
C113 N36 C109 117.4(7) . . ?
C2 C1 H1 127.6 . . ?
C3 C1 H1 127.6 . . ?
C3 C1 C2 104.7(7) . . ?
N1 C2 C1 110.1(8) . . ?
N1 C2 C4 112.2(7) . . ?
C1 C2 C4 137.6(8) . . ?
N2 C3 C1 109.3(7) . . ?
N2 C3 C14 121.0(8) . . ?
C1 C3 C14 129.7(9) . . ?
N3 C4 C2 110.0(7) . . ?
N3 C4 C5 121.3(8) . . ?
C5 C4 C2 128.7(8) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(8) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(8) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(8) . . ?
C8 C7 H7 120.2 . . ?
N3 C8 C9 110.4(7) . . ?
C7 C8 N3 121.7(8) . . ?
C7 C8 C9 127.9(9) . . ?
N4 C9 C8 112.6(8) . . ?
N4 C9 C10 122.2(8) . . ?
C10 C9 C8 125.2(9) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.5(8) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11A 119.6 . . ?
C10 C11 C12 120.8(8) . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.0(9) . . ?
C13 C12 H12 121.0 . . ?
N4 C13 C12 122.8(9) . . ?
N4 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N5 C14 C3 115.4(7) . . ?
N5 C14 C15 121.1(8) . . ?
C15 C14 C3 123.3(8) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.9(7) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(8) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(8) . . ?
C18 C17 H17 120.5 . . ?
N5 C18 C17 121.5(7) . . ?
N5 C18 C19 118.4(7) . . ?
C17 C18 C19 120.1(8) . . ?
N6 C19 C18 115.3(8) . . ?
N6 C19 C20 121.6(8) . . ?
C20 C19 C18 123.0(7) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(7) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(8) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 121.1 . . ?
C21 C22 C23 117.7(8) . . ?
C23 C22 H22 121.1 . . ?
N6 C23 C22 123.5(8) . . ?
N6 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C32 C31 H31 127.5 . . ?
C32 C31 C33 104.9(7) . . ?
C33 C31 H31 127.5 . . ?
N11 C32 C31 108.2(7) . . ?
N11 C32 C34 120.4(8) . . ?
C31 C32 C34 131.4(8) . . ?
N12 C33 C31 110.9(6) . . ?
N12 C33 C44 114.6(7) . . ?
C31 C33 C44 134.4(7) . . ?
N13 C34 C32 118.1(7) . . ?
C35 C34 N13 121.5(8) . . ?
C35 C34 C32 120.4(8) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.1(8) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(8) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(8) . . ?
C38 C37 H37 120.3 . . ?
N13 C38 C37 120.3(7) . . ?
N13 C38 C39 118.1(8) . . ?
C37 C38 C39 121.6(9) . . ?
N14 C39 C38 115.3(8) . . ?
N14 C39 C40 121.3(7) . . ?
C40 C39 C38 123.3(9) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.0(8) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(8) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 121.6 . . ?
C43 C42 C41 116.8(8) . . ?
C43 C42 H42 121.6 . . ?
N14 C43 C42 125.3(9) . . ?
N14 C43 H43 117.4 . . ?
C42 C43 H43 117.4 . . ?
N15 C44 C33 110.2(6) . . ?
N15 C44 C45 120.5(7) . . ?
C45 C44 C33 129.3(8) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(7) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.5(8) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.7(8) . . ?
C48 C47 H47 120.6 . . ?
N15 C48 C47 121.9(7) . . ?
N15 C48 C49 109.9(7) . . ?
C47 C48 C49 128.3(8) . . ?
N16 C49 C48 113.6(7) . . ?
N16 C49 C50 121.6(7) . . ?
C50 C49 C48 124.7(8) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(8) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 121.3 . . ?
C50 C51 C52 117.5(8) . . ?
C52 C51 H51 121.3 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(8) . . ?
C53 C52 H52 119.7 . . ?
N16 C53 C52 122.3(8) . . ?
N16 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
C62 C61 H61 127.8 . . ?
C62 C61 C63 104.4(7) . . ?
C63 C61 H61 127.8 . . ?
N21 C62 C61 110.7(7) . . ?
N21 C62 C64 113.2(7) . . ?
C61 C62 C64 136.1(8) . . ?
N22 C63 C61 109.0(7) . . ?
N22 C63 C74 120.3(8) . . ?
N22 C63 Fe3 52.2(6) . . ?
C61 C63 C74 130.7(9) . . ?
C61 C63 Fe3 156.4(7) . . ?
C74 C63 Fe3 69.5(6) . . ?
N23 C64 C62 111.2(7) . . ?
N23 C64 C65 119.0(8) . . ?
C65 C64 C62 129.7(8) . . ?
C64 C65 H65 120.9 . . ?
C66 C65 C64 118.2(7) . . ?
C66 C65 H65 120.9 . . ?
C65 C66 H66 119.1 . . ?
C65 C66 C67 121.9(8) . . ?
C67 C66 H66 119.1 . . ?
C66 C67 H67 121.5 . . ?
C68 C67 C66 117.1(8) . . ?
C68 C67 H67 121.5 . . ?
N23 C68 C67 123.1(7) . . ?
N23 C68 C69 112.1(7) . . ?
C67 C68 C69 124.8(9) . . ?
N24 C69 C68 111.8(8) . . ?
N24 C69 C70 120.5(8) . . ?
C70 C69 C68 127.7(8) . . ?
C69 C70 H70 119.0 . . ?
C69 C70 C71 122.0(8) . . ?
C71 C70 H70 119.0 . . ?
C70 C71 H71 121.9 . . ?
C70 C71 C72 116.3(8) . . ?
C72 C71 H71 121.9 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0(8) . . ?
C73 C72 H72 120.0 . . ?
N24 C73 H73 118.3 . . ?
C72 C73 N24 123.5(8) . . ?
C72 C73 H73 118.3 . . ?
N25 C74 C63 117.2(8) . . ?
N25 C74 C75 121.6(9) . . ?
N25 C74 Fe3 46.7(5) . . ?
C63 C74 Fe3 75.8(6) . . ?
C75 C74 C63 121.3(9) . . ?
C75 C74 Fe3 153.7(8) . . ?
C74 C75 H75 120.4 . . ?
C74 C75 C76 119.2(9) . . ?
C76 C75 H75 120.4 . . ?
C75 C76 H76 120.6 . . ?
C77 C76 C75 118.9(9) . . ?
C77 C76 H76 120.6 . . ?
C76 C77 H77 119.2 . . ?
C76 C77 C78 121.6(10) . . ?
C78 C77 H77 119.2 . . ?
N25 C78 C77 118.4(9) . . ?
N25 C78 C79 117.4(9) . . ?
C77 C78 C79 124.1(10) . . ?
N26 C79 C78 116.2(9) . . ?
N26 C79 C80 120.7(9) . . ?
C80 C79 C78 123.1(11) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.6(9) . . ?
C81 C80 H80 120.2 . . ?
C80 C81 H81 120.2 . . ?
C82 C81 C80 119.5(9) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 120.8 . . ?
C81 C82 C83 118.3(10) . . ?
C83 C82 H82 120.8 . . ?
N26 C83 C82 123.8(10) . . ?
N26 C83 H83 118.1 . . ?
C82 C83 H83 118.1 . . ?
C92 C91 H91 128.0 . . ?
C92 C91 C93 104.0(7) . . ?
C93 C91 H91 128.0 . . ?
N31 C92 C91 108.5(7) . . ?
N31 C92 C94 122.2(8) . . ?
N31 C92 Fe3 53.8(6) . . ?
C91 C92 C94 129.1(8) . . ?
C91 C92 Fe3 160.9(7) . . ?
C94 C92 Fe3 69.4(6) . . ?
N32 C93 C91 111.1(7) . . ?
N32 C93 C104 112.8(7) . . ?
C91 C93 C104 136.1(8) . . ?
N33 C94 C92 116.0(7) . . ?
N33 C94 C95 125.1(8) . . ?
N33 C94 Fe3 48.4(5) . . ?
C92 C94 Fe3 73.8(6) . . ?
C95 C94 C92 118.8(8) . . ?
C95 C94 Fe3 150.7(8) . . ?
C94 C95 H95 121.1 . . ?
C94 C95 C96 117.7(8) . . ?
C96 C95 H95 121.1 . . ?
C95 C96 H96 121.0 . . ?
C97 C96 C95 118.1(8) . . ?
C97 C96 H96 121.0 . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.1(9) . . ?
C98 C97 H97 120.0 . . ?
N33 C98 C97 122.6(8) . . ?
N33 C98 C99A 116.1(8) . . ?
C97 C98 C99A 121.4(9) . . ?
N34A C99A C98 117.9(9) . . ?
N34A C99A C10B 119.3(8) . . ?
C10B C99A C98 122.7(9) . . ?
C12A C11A H11B 119.8 . . ?
C12A C11A C10B 120.4(9) . . ?
C10B C11A H11B 119.8 . . ?
C11A C12A H12A 121.8 . . ?
C0AA C12A C11A 116.4(9) . . ?
C0AA C12A H12A 121.8 . . ?
C0AA N34A C99A 118.6(8) . . ?
C99A C10B H10B 120.0 . . ?
C11A C10B C99A 119.9(9) . . ?
C11A C10B H10B 120.0 . . ?
N35 C104 C93 110.9(7) . . ?
N35 C104 C105 120.7(7) . . ?
C105 C104 C93 128.4(8) . . ?
C104 C105 H105 120.8 . . ?
C106 C105 C104 118.5(7) . . ?
C106 C105 H105 120.8 . . ?
C105 C106 H106 119.5 . . ?
C105 C106 C107 121.0(7) . . ?
C107 C106 H106 119.5 . . ?
C106 C107 H107 120.8 . . ?
C108 C107 C106 118.3(8) . . ?
C108 C107 H107 120.8 . . ?
N35 C108 C107 121.6(7) . . ?
N35 C108 C109 109.7(7) . . ?
C107 C108 C109 128.7(9) . . ?
N36 C109 C108 112.4(7) . . ?
N36 C109 C110 123.0(8) . . ?
C110 C109 C108 124.7(9) . . ?
C109 C110 H110 120.9 . . ?
C109 C110 C111 118.2(8) . . ?
C111 C110 H110 120.9 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 119.9(8) . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 121.1 . . ?
C111 C112 C113 117.8(8) . . ?
C113 C112 H112 121.1 . . ?
N36 C113 C112 123.7(8) . . ?
N36 C113 H113 118.1 . . ?
C112 C113 H113 118.1 . . ?
F11 B1 F12 110.9(10) . . ?
F11 B1 F13 110.8(8) . . ?
F11 B1 F14 107.3(7) . . ?
F12 B1 F13 109.5(7) . . ?
F12 B1 F14 109.2(9) . . ?
F14 B1 F13 109.0(9) . . ?
F21 B2 F22 111.4(10) . . ?
F21 B2 F23 109.2(8) . . ?
F21 B2 F24 110.2(10) . . ?
F22 B2 F23 107.3(11) . . ?
F22 B2 F24 107.6(8) . . ?
F24 B2 F23 111.1(10) . . ?
F31 B3 F32 109.7(7) . . ?
F31 B3 F33 111.4(8) . . ?
F31 B3 F34 109.0(8) . . ?
F32 B3 F34 106.8(7) . . ?
F33 B3 F32 111.2(8) . . ?
F33 B3 F34 108.5(7) . . ?
F6 B0AA F5 105.8(8) . . ?
F6 B0AA F1 111.2(8) . . ?
F6 B0AA F2 110.9(8) . . ?
F1 B0AA F5 109.2(8) . . ?
F2 B0AA F5 106.5(8) . . ?
F2 B0AA F1 112.9(8) . . ?
C12A C0AA H0AA 117.4 . . ?
N34A C0AA C12A 125.2(9) . . ?
N34A C0AA H0AA 117.4 . . ?
N25 Fe3 N22 98.3(7) . . ?
N25 Fe3 N31 102.7(7) . . ?
N31 Fe3 N22 102.4(7) . . ?
N33 Fe3 N22 101.8(8) . . ?
N33 Fe3 N25 143.6(9) . . ?
N33 Fe3 N31 102.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -170.2(5) . . . . ?
Fe1 N1 C2 C1 172.0(5) . . . . ?
Fe1 N1 C2 C4 -5.5(8) . . . . ?
Fe1 N3 C4 C2 1.4(8) . . . . ?
Fe1 N3 C4 C5 -177.2(6) . . . . ?
Fe1 N3 C8 C7 176.8(6) . . . . ?
Fe1 N3 C8 C9 -3.5(8) . . . . ?
Fe1 N4 C9 C8 0.3(8) . . . . ?
Fe1 N4 C9 C10 -177.4(6) . . . . ?
Fe1 N4 C13 C12 179.0(6) . . . . ?
Fe1 N32 C93 C91 170.3(5) . . . . ?
Fe1 N32 C93 C104 -8.4(8) . . . . ?
Fe1 N35 C104 C93 5.6(8) . . . . ?
Fe1 N35 C104 C105 -174.2(5) . . . . ?
Fe1 N35 C108 C107 173.9(6) . . . . ?
Fe1 N35 C108 C109 -5.1(8) . . . . ?
Fe1 N36 C109 C108 -3.4(8) . . . . ?
Fe1 N36 C109 C110 175.5(6) . . . . ?
Fe1 N36 C113 C112 -175.7(6) . . . . ?
Fe2 N12 C33 C31 171.2(5) . . . . ?
Fe2 N12 C33 C44 -5.5(8) . . . . ?
Fe2 N15 C44 C33 4.7(8) . . . . ?
Fe2 N15 C44 C45 -175.1(5) . . . . ?
Fe2 N15 C48 C47 175.9(6) . . . . ?
Fe2 N15 C48 C49 -3.0(9) . . . . ?
Fe2 N16 C49 C48 -4.6(9) . . . . ?
Fe2 N16 C49 C50 177.8(7) . . . . ?
Fe2 N16 C53 C52 -176.8(7) . . . . ?
Fe2 N21 N22 C63 -172.9(6) . . . . ?
Fe2 N21 N22 Fe3 38.0(16) . . . . ?
Fe2 N21 C62 C61 174.4(5) . . . . ?
Fe2 N21 C62 C64 -6.1(8) . . . . ?
Fe2 N23 C64 C62 3.5(8) . . . . ?
Fe2 N23 C64 C65 -179.5(5) . . . . ?
Fe2 N23 C68 C67 179.2(5) . . . . ?
Fe2 N23 C68 C69 -1.0(8) . . . . ?
Fe2 N24 C69 C68 -2.4(8) . . . . ?
Fe2 N24 C69 C70 176.5(6) . . . . ?
Fe2 N24 C73 C72 -175.9(6) . . . . ?
N1 Fe1 N3 C4 -3.4(5) . . . . ?
N1 Fe1 N3 C8 -177.0(6) . . . . ?
N1 Fe1 N35 C104 -99.8(5) . . . . ?
N1 Fe1 N35 C108 88.9(6) . . . . ?
N1 N2 C3 C1 -1.3(8) . . . . ?
N1 N2 C3 C14 177.9(6) . . . . ?
N1 C2 C4 N3 2.7(9) . . . . ?
N1 C2 C4 C5 -178.9(7) . . . . ?
N2 N1 C2 C1 -2.0(8) . . . . ?
N2 N1 C2 C4 -179.5(6) . . . . ?
N2 C3 C14 N5 38.6(10) . . . . ?
N2 C3 C14 C15 -138.1(7) . . . . ?
N3 C4 C5 C6 2.4(11) . . . . ?
N3 C8 C9 N4 1.8(9) . . . . ?
N3 C8 C9 C10 179.5(7) . . . . ?
N4 Fe1 N3 C4 176.6(6) . . . . ?
N4 Fe1 N3 C8 3.0(6) . . . . ?
N4 Fe1 N35 C104 81.2(5) . . . . ?
N4 Fe1 N35 C108 -90.1(6) . . . . ?
N4 C9 C10 C11 -2.4(12) . . . . ?
N5 C14 C15 C16 -1.4(11) . . . . ?
N5 C18 C19 N6 -17.1(10) . . . . ?
N5 C18 C19 C20 166.2(7) . . . . ?
N6 C19 C20 C21 -0.6(11) . . . . ?
N11 N12 C33 C31 -1.7(8) . . . . ?
N11 N12 C33 C44 -178.4(6) . . . . ?
N11 C32 C34 N13 31.8(10) . . . . ?
N11 C32 C34 C35 -149.2(7) . . . . ?
N12 Fe2 N15 C44 -6.1(5) . . . . ?
N12 Fe2 N15 C48 -178.5(6) . . . . ?
N12 Fe2 N23 C64 -98.2(5) . . . . ?
N12 Fe2 N23 C68 86.8(5) . . . . ?
N12 N11 C32 C31 0.1(8) . . . . ?
N12 N11 C32 C34 178.4(6) . . . . ?
N12 C33 C44 N15 0.7(9) . . . . ?
N12 C33 C44 C45 -179.5(7) . . . . ?
N13 C34 C35 C36 -2.2(11) . . . . ?
N13 C38 C39 N14 -2.6(10) . . . . ?
N13 C38 C39 C40 -178.8(7) . . . . ?
N14 C39 C40 C41 0.9(12) . . . . ?
N15 C44 C45 C46 0.7(11) . . . . ?
N15 C48 C49 N16 4.8(10) . . . . ?
N15 C48 C49 C50 -177.7(8) . . . . ?
N16 Fe2 N15 C44 173.0(6) . . . . ?
N16 Fe2 N15 C48 0.5(6) . . . . ?
N16 Fe2 N23 C64 83.3(5) . . . . ?
N16 Fe2 N23 C68 -91.6(6) . . . . ?
N16 C49 C50 C51 -1.0(14) . . . . ?
N21 Fe2 N15 C44 -98.9(5) . . . . ?
N21 Fe2 N15 C48 88.7(6) . . . . ?
N21 Fe2 N23 C64 -5.4(5) . . . . ?
N21 Fe2 N23 C68 179.6(6) . . . . ?
N21 N22 C63 C61 -1.8(9) . . . . ?
N21 N22 C63 C74 179.7(6) . . . . ?
N21 N22 C63 Fe3 -165.4(8) . . . . ?
N21 C62 C64 N23 1.8(9) . . . . ?
N21 C62 C64 C65 -174.8(7) . . . . ?
N22 N21 C62 C61 -2.1(8) . . . . ?
N22 N21 C62 C64 177.5(6) . . . . ?
N22 C63 C74 N25 34.9(11) . . . . ?
N22 C63 C74 C75 -145.7(8) . . . . ?
N22 C63 C74 Fe3 12.5(7) . . . . ?
N23 C64 C65 C66 3.4(10) . . . . ?
N23 C68 C69 N24 2.2(9) . . . . ?
N23 C68 C69 C70 -176.6(7) . . . . ?
N24 Fe2 N15 C44 81.6(5) . . . . ?
N24 Fe2 N15 C48 -90.9(6) . . . . ?
N24 Fe2 N23 C64 174.8(5) . . . . ?
N24 Fe2 N23 C68 -0.2(5) . . . . ?
N24 C69 C70 C71 -0.1(12) . . . . ?
N25 C74 C75 C76 -2.2(12) . . . . ?
N25 C78 C79 N26 -0.5(12) . . . . ?
N25 C78 C79 C80 -178.8(7) . . . . ?
N26 C79 C80 C81 2.0(13) . . . . ?
N31 N32 C93 C91 -1.7(8) . . . . ?
N31 N32 C93 C104 179.5(6) . . . . ?
N31 C92 C94 N33 35.0(11) . . . . ?
N31 C92 C94 C95 -140.5(8) . . . . ?
N31 C92 C94 Fe3 10.7(7) . . . . ?
N32 Fe1 N3 C4 -95.4(6) . . . . ?
N32 Fe1 N3 C8 91.0(6) . . . . ?
N32 Fe1 N35 C104 -8.0(5) . . . . ?
N32 Fe1 N35 C108 -179.2(6) . . . . ?
N32 N31 C92 C91 0.4(8) . . . . ?
N32 N31 C92 C94 176.0(6) . . . . ?
N32 N31 C92 Fe3 -171.5(7) . . . . ?
N32 C93 C104 N35 2.0(9) . . . . ?
N32 C93 C104 C105 -178.3(7) . . . . ?
N33 C94 C95 C96 4.7(14) . . . . ?
N33 C98 C99A N34A -21.2(12) . . . . ?
N33 C98 C99A C10B 162.6(8) . . . . ?
N35 C104 C105 C106 0.7(11) . . . . ?
N35 C108 C109 N36 5.2(9) . . . . ?
N35 C108 C109 C110 -173.8(7) . . . . ?
N36 Fe1 N3 C4 84.0(6) . . . . ?
N36 Fe1 N3 C8 -89.7(6) . . . . ?
N36 Fe1 N35 C104 174.0(5) . . . . ?
N36 Fe1 N35 C108 2.7(5) . . . . ?
N36 C109 C110 C111 1.7(12) . . . . ?
C1 C2 C4 N3 -173.7(8) . . . . ?
C1 C2 C4 C5 4.6(15) . . . . ?
C1 C3 C14 N5 -142.4(8) . . . . ?
C1 C3 C14 C15 41.0(12) . . . . ?
C2 N1 N2 C3 2.0(8) . . . . ?
C2 C1 C3 N2 0.0(8) . . . . ?
C2 C1 C3 C14 -179.1(7) . . . . ?
C2 C4 C5 C6 -175.9(7) . . . . ?
C3 C1 C2 N1 1.3(8) . . . . ?
C3 C1 C2 C4 177.7(9) . . . . ?
C3 C14 C15 C16 175.0(7) . . . . ?
C4 N3 C8 C7 3.0(11) . . . . ?
C4 N3 C8 C9 -177.2(6) . . . . ?
C4 C5 C6 C7 -0.8(12) . . . . ?
C5 C6 C7 C8 0.4(12) . . . . ?
C6 C7 C8 N3 -1.5(12) . . . . ?
C6 C7 C8 C9 178.8(8) . . . . ?
C7 C8 C9 N4 -178.5(8) . . . . ?
C7 C8 C9 C10 -0.8(13) . . . . ?
C8 N3 C4 C2 175.1(6) . . . . ?
C8 N3 C4 C5 -3.4(11) . . . . ?
C8 C9 C10 C11 -179.8(8) . . . . ?
C9 N4 C13 C12 -0.6(12) . . . . ?
C9 C10 C11 C12 0.9(13) . . . . ?
C10 C11 C12 C13 0.6(13) . . . . ?
C11 C12 C13 N4 -0.8(13) . . . . ?
C13 N4 C9 C8 180.0(7) . . . . ?
C13 N4 C9 C10 2.2(11) . . . . ?
C14 N5 C18 C17 -0.6(10) . . . . ?
C14 N5 C18 C19 177.6(6) . . . . ?
C14 C15 C16 C17 0.7(11) . . . . ?
C15 C16 C17 C18 0.1(11) . . . . ?
C16 C17 C18 N5 -0.1(11) . . . . ?
C16 C17 C18 C19 -178.4(7) . . . . ?
C17 C18 C19 N6 161.2(7) . . . . ?
C17 C18 C19 C20 -15.5(11) . . . . ?
C18 N5 C14 C3 -175.3(6) . . . . ?
C18 N5 C14 C15 1.4(10) . . . . ?
C18 C19 C20 C21 175.8(7) . . . . ?
C19 N6 C23 C22 0.2(12) . . . . ?
C19 C20 C21 C22 -1.1(11) . . . . ?
C20 C21 C22 C23 2.3(12) . . . . ?
C21 C22 C23 N6 -1.9(13) . . . . ?
C23 N6 C19 C18 -175.6(7) . . . . ?
C23 N6 C19 C20 1.1(11) . . . . ?
C31 C32 C34 N13 -150.4(8) . . . . ?
C31 C32 C34 C35 28.6(13) . . . . ?
C31 C33 C44 N15 -174.9(8) . . . . ?
C31 C33 C44 C45 4.9(14) . . . . ?
C32 N11 N12 Fe2 -169.2(6) . . . . ?
C32 N11 N12 C33 1.0(7) . . . . ?
C32 C31 C33 N12 1.8(8) . . . . ?
C32 C31 C33 C44 177.5(8) . . . . ?
C32 C34 C35 C36 178.9(7) . . . . ?
C33 C31 C32 N11 -1.1(8) . . . . ?
C33 C31 C32 C34 -179.1(8) . . . . ?
C33 C44 C45 C46 -179.0(7) . . . . ?
C34 N13 C38 C37 -1.7(10) . . . . ?
C34 N13 C38 C39 176.5(6) . . . . ?
C34 C35 C36 C37 1.5(12) . . . . ?
C35 C36 C37 C38 -1.0(12) . . . . ?
C36 C37 C38 N13 1.1(11) . . . . ?
C36 C37 C38 C39 -177.1(7) . . . . ?
C37 C38 C39 N14 175.6(7) . . . . ?
C37 C38 C39 C40 -0.6(12) . . . . ?
C38 N13 C34 C32 -178.8(7) . . . . ?
C38 N13 C34 C35 2.3(10) . . . . ?
C38 C39 C40 C41 176.8(7) . . . . ?
C39 N14 C43 C42 1.2(14) . . . . ?
C39 C40 C41 C42 0.4(13) . . . . ?
C40 C41 C42 C43 -0.8(13) . . . . ?
C41 C42 C43 N14 0.0(15) . . . . ?
C43 N14 C39 C38 -177.9(8) . . . . ?
C43 N14 C39 C40 -1.6(12) . . . . ?
C44 N15 C48 C47 3.4(11) . . . . ?
C44 N15 C48 C49 -175.5(6) . . . . ?
C44 C45 C46 C47 0.3(12) . . . . ?
C45 C46 C47 C48 0.5(12) . . . . ?
C46 C47 C48 N15 -2.4(12) . . . . ?
C46 C47 C48 C49 176.3(8) . . . . ?
C47 C48 C49 N16 -174.0(8) . . . . ?
C47 C48 C49 C50 3.5(14) . . . . ?
C48 N15 C44 C33 177.3(6) . . . . ?
C48 N15 C44 C45 -2.5(10) . . . . ?
C48 C49 C50 C51 -178.3(9) . . . . ?
C49 N16 C53 C52 0.3(12) . . . . ?
C49 C50 C51 C52 0.9(14) . . . . ?
C50 C51 C52 C53 -0.3(15) . . . . ?
C51 C52 C53 N16 -0.4(14) . . . . ?
C53 N16 C49 C48 177.9(7) . . . . ?
C53 N16 C49 C50 0.3(12) . . . . ?
C61 C62 C64 N23 -178.8(8) . . . . ?
C61 C62 C64 C65 4.6(15) . . . . ?
C61 C63 C74 N25 -143.3(8) . . . . ?
C61 C63 C74 C75 36.2(13) . . . . ?
C61 C63 C74 Fe3 -165.6(9) . . . . ?
C62 N21 N22 C63 2.4(8) . . . . ?
C62 N21 N22 Fe3 -146.8(12) . . . . ?
C62 C61 C63 N22 0.4(9) . . . . ?
C62 C61 C63 C74 178.7(8) . . . . ?
C62 C61 C63 Fe3 34.2(19) . . . . ?
C62 C64 C65 C66 179.7(7) . . . . ?
C63 C61 C62 N21 1.1(8) . . . . ?
C63 C61 C62 C64 -178.4(9) . . . . ?
C63 C74 C75 C76 178.4(8) . . . . ?
C64 N23 C68 C67 4.3(11) . . . . ?
C64 N23 C68 C69 -175.9(6) . . . . ?
C64 C65 C66 C67 -2.0(11) . . . . ?
C65 C66 C67 C68 1.6(11) . . . . ?
C66 C67 C68 N23 -2.7(11) . . . . ?
C66 C67 C68 C69 177.5(7) . . . . ?
C67 C68 C69 N24 -178.1(7) . . . . ?
C67 C68 C69 C70 3.2(12) . . . . ?
C68 N23 C64 C62 178.5(6) . . . . ?
C68 N23 C64 C65 -4.5(10) . . . . ?
C68 C69 C70 C71 178.6(7) . . . . ?
C69 N24 C73 C72 -0.3(11) . . . . ?
C69 C70 C71 C72 -0.3(12) . . . . ?
C70 C71 C72 C73 0.4(12) . . . . ?
C71 C72 C73 N24 -0.1(12) . . . . ?
C73 N24 C69 C68 -178.5(6) . . . . ?
C73 N24 C69 C70 0.4(10) . . . . ?
C74 N25 C78 C77 -1.3(11) . . . . ?
C74 N25 C78 C79 -179.8(7) . . . . ?
C74 N25 Fe3 N22 18.3(8) . . . . ?
C74 N25 Fe3 N31 123.1(7) . . . . ?
C74 N25 Fe3 N33 -104.8(16) . . . . ?
C74 C75 C76 C77 0.7(13) . . . . ?
C75 C76 C77 C78 0.5(13) . . . . ?
C76 C77 C78 N25 -0.2(13) . . . . ?
C76 C77 C78 C79 178.2(8) . . . . ?
C77 C78 C79 N26 -179.0(8) . . . . ?
C77 C78 C79 C80 2.7(14) . . . . ?
C78 N25 C74 C63 -178.0(7) . . . . ?
C78 N25 C74 C75 2.5(12) . . . . ?
C78 N25 C74 Fe3 -147.6(10) . . . . ?
C78 N25 Fe3 N22 161.5(8) . . . . ?
C78 N25 Fe3 N31 -93.7(10) . . . . ?
C78 N25 Fe3 N33 38(2) . . . . ?
C78 C79 C80 C81 -179.8(8) . . . . ?
C79 N26 C83 C82 -1.5(16) . . . . ?
C79 C80 C81 C82 -1.9(13) . . . . ?
C80 C81 C82 C83 0.2(14) . . . . ?
C81 C82 C83 N26 1.5(16) . . . . ?
C83 N26 C79 C78 -178.6(9) . . . . ?
C83 N26 C79 C80 -0.3(14) . . . . ?
C91 C92 C94 N33 -150.3(8) . . . . ?
C91 C92 C94 C95 34.2(12) . . . . ?
C91 C92 C94 Fe3 -174.6(9) . . . . ?
C91 C93 C104 N35 -176.3(8) . . . . ?
C91 C93 C104 C105 3.4(14) . . . . ?
C92 N31 N32 Fe1 -168.7(5) . . . . ?
C92 N31 N32 C93 0.8(8) . . . . ?
C92 C91 C93 N32 1.9(8) . . . . ?
C92 C91 C93 C104 -179.7(8) . . . . ?
C92 C94 C95 C96 179.8(8) . . . . ?
C93 C91 C92 N31 -1.4(8) . . . . ?
C93 C91 C92 C94 -176.6(7) . . . . ?
C93 C91 C92 Fe3 19(2) . . . . ?
C93 C104 C105 C106 -179.0(7) . . . . ?
C94 N33 C98 C97 -1.1(12) . . . . ?
C94 N33 C98 C99A 178.7(7) . . . . ?
C94 N33 Fe3 N22 127.8(7) . . . . ?
C94 N33 Fe3 N25 -110.1(16) . . . . ?
C94 N33 Fe3 N31 22.2(8) . . . . ?
C94 C95 C96 C97 -4.0(14) . . . . ?
C95 C96 C97 C98 1.2(15) . . . . ?
C96 C97 C98 N33 1.5(14) . . . . ?
C96 C97 C98 C99A -178.4(9) . . . . ?
C97 C98 C99A N34A 158.7(9) . . . . ?
C97 C98 C99A C10B -17.5(14) . . . . ?
C98 N33 C94 C92 -177.3(7) . . . . ?
C98 N33 C94 C95 -2.1(12) . . . . ?
C98 N33 C94 Fe3 -145.3(9) . . . . ?
C98 N33 Fe3 N22 -95.9(10) . . . . ?
C98 N33 Fe3 N25 26(2) . . . . ?
C98 N33 Fe3 N31 158.4(8) . . . . ?
C98 C99A N34A C0AA -179.7(10) . . . . ?
C98 C99A C10B C11A 177.4(10) . . . . ?
C99A N34A C0AA C12A 2.1(19) . . . . ?
C11A C12A C0AA N34A 1.3(19) . . . . ?
C12A C11A C10B C99A 2.2(18) . . . . ?
N34A C99A C10B C11A 1.3(16) . . . . ?
C10B C99A N34A C0AA -3.3(15) . . . . ?
C10B C11A C12A C0AA -3.4(18) . . . . ?
C104 N35 C108 C107 2.7(11) . . . . ?
C104 N35 C108 C109 -176.3(6) . . . . ?
C104 C105 C106 C107 1.5(11) . . . . ?
C105 C106 C107 C108 -1.7(11) . . . . ?
C106 C107 C108 N35 -0.5(11) . . . . ?
C106 C107 C108 C109 178.3(7) . . . . ?
C107 C108 C109 N36 -173.7(7) . . . . ?
C107 C108 C109 C110 7.4(13) . . . . ?
C108 N35 C104 C93 176.9(6) . . . . ?
C108 N35 C104 C105 -2.8(10) . . . . ?
C108 C109 C110 C111 -179.4(7) . . . . ?
C109 N36 C113 C112 1.5(12) . . . . ?
C109 C110 C111 C112 -1.1(12) . . . . ?
C110 C111 C112 C113 0.7(13) . . . . ?
C111 C112 C113 N36 -1.0(13) . . . . ?
C113 N36 C109 C108 179.1(7) . . . . ?
C113 N36 C109 C110 -1.9(11) . . . . ?
Fe3 N22 C63 C61 163.6(7) . . . . ?
Fe3 N22 C63 C74 -14.9(9) . . . . ?
Fe3 N25 C74 C63 -30.5(9) . . . . ?
Fe3 N25 C74 C75 150.1(8) . . . . ?
Fe3 N25 C78 C77 -138.1(9) . . . . ?
Fe3 N25 C78 C79 43.3(13) . . . . ?
Fe3 N31 N32 Fe1 32.2(19) . . . . ?
Fe3 N31 N32 C93 -158.3(14) . . . . ?
Fe3 N31 C92 C91 171.9(7) . . . . ?
Fe3 N31 C92 C94 -12.5(9) . . . . ?
Fe3 N33 C94 C92 -32.0(9) . . . . ?
Fe3 N33 C94 C95 143.2(9) . . . . ?
Fe3 N33 C98 C97 -131.2(11) . . . . ?
Fe3 N33 C98 C99A 48.6(13) . . . . ?
Fe3 C63 C74 N25 22.4(7) . . . . ?
Fe3 C63 C74 C75 -158.2(9) . . . . ?
Fe3 C74 C75 C76 53(2) . . . . ?
Fe3 C92 C94 N33 24.3(7) . . . . ?
Fe3 C92 C94 C95 -151.2(9) . . . . ?
Fe3 C94 C95 C96 70.6(18) . . . . ?

_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_tr_2013_fe3_200k_40ps
_database_code_depnum_ccdc_archive 'CCDC 1942230'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_200k_40ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_200k_40ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_200k_40ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.328 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_200k_40ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        277 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_200k_40ps 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.88 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_200k_40ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.67 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_200k_40ps 
;
PROBLEM: Hirshfeld Test Diff for    C63      --C74      .       10.4 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_200k_40ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT094_tr_2013_fe3_200k_40ps 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.18 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_200k_40ps_2 
;
PROBLEM: Hirshfeld Test Diff for    N1       --N2       .        6.2 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT232_tr_2013_fe3_200k_40ps 
;
PROBLEM: Hirshfeld Test Diff (M-X)  Fe2      --N21      .        5.5 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_200k_40ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N31      .       0.22 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_200k_40ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        N26 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_200k_40ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_200k_40ps 
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.157 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_200k_40ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01372 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_200k_40ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    586.125 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 06:07 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1967.62
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4001
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3281
_diffrn_reflns_av_unetI/netI     0.4593
_diffrn_reflns_Laue_measured_fraction_full 0.679
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121744
_diffrn_reflns_point_group_measured_fraction_full 0.679
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        22.967
_diffrn_reflns_theta_max         22.967
_diffrn_reflns_theta_min         1.786
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.679
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4869
_reflns_number_total             8358
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2954
_refine_ls_R_factor_gt           0.0864
_refine_ls_restrained_S_all      1.005
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
 C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82),
  C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A),
 C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110), C111(H111),
 C112(H112), C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50271(5) 0.17477(7) 0.26765(4) 0.0659(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48448(5) 0.59027(7) 0.23144(4) 0.0620(4) Uani 1 1 d . . . . .
N1 N 0.4956(3) 0.2472(4) 0.2057(2) 0.0638(16) Uani 1 1 d . . . . .
N2 N 0.4516(3) 0.2873(4) 0.1667(3) 0.0627(16) Uani 1 1 d . . . . .
H2 H 0.414180 0.292807 0.166166 0.075 Uiso 1 1 calc R . . . .
N3 N 0.5826(3) 0.1746(4) 0.2697(3) 0.0686(16) Uani 1 1 d . . . . .
N4 N 0.5377(3) 0.1020(4) 0.3304(3) 0.0760(18) Uani 1 1 d . . . . .
N5 N 0.3887(3) 0.4151(4) 0.0886(2) 0.0634(16) Uani 1 1 d . . . . .
N6 N 0.2938(3) 0.4952(4) 0.1033(3) 0.0766(18) Uani 1 1 d . . . . .
N11 N 0.3917(3) 0.4407(4) 0.1986(2) 0.0634(16) Uani 1 1 d . . . . .
H11 H 0.394668 0.424642 0.167450 0.076 Uiso 1 1 calc R . . . .
N12 N 0.4261(2) 0.5017(4) 0.2311(2) 0.0556(14) Uani 1 1 d . . . . .
N13 N 0.3257(3) 0.2866(4) 0.1566(3) 0.0686(17) Uani 1 1 d . . . . .
N14 N 0.3583(4) 0.1910(5) 0.0885(3) 0.093(2) Uani 1 1 d . . . . .
N15 N 0.4789(3) 0.6086(4) 0.3000(2) 0.0613(15) Uani 1 1 d . . . . .
N16 N 0.5403(3) 0.6885(4) 0.2552(3) 0.0658(16) Uani 1 1 d . . . . .
N21 N 0.5525(2) 0.5113(4) 0.2476(3) 0.0595(15) Uani 1 1 d . . . . .
N22 N 0.5917(3) 0.4725(4) 0.2914(2) 0.0621(15) Uani 1 1 d . . . . .
N23 N 0.4887(3) 0.5768(4) 0.1620(2) 0.0599(16) Uani 1 1 d . . . . .
N24 N 0.4177(3) 0.6634(4) 0.1900(3) 0.0627(16) Uani 1 1 d . . . . .
N25 N 0.6680(3) 0.3406(4) 0.3575(3) 0.0790(18) Uani 1 1 d . . . . .
N26 N 0.6334(5) 0.2583(6) 0.4292(3) 0.120(3) Uani 1 1 d . . . . .
N31 N 0.5407(3) 0.3314(4) 0.3440(3) 0.0652(16) Uani 1 1 d . . . . .
N32 N 0.5014(3) 0.2722(4) 0.3147(2) 0.0609(15) Uani 1 1 d . . . . .
N33 N 0.5896(3) 0.4859(5) 0.4012(2) 0.0729(17) Uani 1 1 d . . . . .
N35 N 0.4235(3) 0.1664(4) 0.2672(3) 0.0625(15) Uani 1 1 d . . . . .
N36 N 0.4742(3) 0.0777(4) 0.2188(2) 0.0687(17) Uani 1 1 d . . . . .
C1 C 0.5315(4) 0.3017(5) 0.1434(3) 0.070(2) Uani 1 1 d . . . . .
H1 H 0.557949 0.317766 0.124801 0.084 Uiso 1 1 calc R . . . .
C2 C 0.5461(4) 0.2558(5) 0.1924(3) 0.067(2) Uani 1 1 d . . . . .
C3 C 0.4712(4) 0.3182(4) 0.1283(3) 0.063(2) Uani 1 1 d . . . . .
C4 C 0.5979(4) 0.2149(5) 0.2309(4) 0.071(2) Uani 1 1 d . . . . .
C5 C 0.6551(5) 0.2126(5) 0.2292(4) 0.086(2) Uani 1 1 d . . . . .
H5 H 0.664867 0.242987 0.201890 0.103 Uiso 1 1 calc R . . . .
C6 C 0.6981(4) 0.1648(6) 0.2685(5) 0.102(3) Uani 1 1 d . . . . .
H6 H 0.738293 0.161809 0.268328 0.123 Uiso 1 1 calc R . . . .
C7 C 0.6835(4) 0.1206(6) 0.3088(4) 0.092(3) Uani 1 1 d . . . . .
H7 H 0.713314 0.087881 0.336108 0.110 Uiso 1 1 calc R . . . .
C8 C 0.6248(4) 0.1255(5) 0.3080(4) 0.078(2) Uani 1 1 d . . . . .
C9 C 0.5978(5) 0.0840(5) 0.3437(4) 0.088(3) Uani 1 1 d . . . . .
C10 C 0.6293(4) 0.0312(6) 0.3863(4) 0.094(3) Uani 1 1 d . . . . .
H10 H 0.671001 0.019126 0.393848 0.113 Uiso 1 1 calc R . . . .
C11 C 0.6002(5) -0.0034(6) 0.4173(4) 0.101(3) Uani 1 1 d . . . . .
H11A H 0.621641 -0.039583 0.447334 0.121 Uiso 1 1 calc R . . . .
C12 C 0.5406(6) 0.0131(6) 0.4061(4) 0.107(3) Uani 1 1 d . . . . .
H12 H 0.519744 -0.010893 0.427941 0.129 Uiso 1 1 calc R . . . .
C13 C 0.5102(4) 0.0667(5) 0.3612(3) 0.090(3) Uani 1 1 d . . . . .
H13 H 0.468224 0.078002 0.352733 0.107 Uiso 1 1 calc R . . . .
C14 C 0.4305(4) 0.3636(5) 0.0809(3) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.4317(4) 0.3485(5) 0.0289(3) 0.069(2) Uani 1 1 d . . . . .
H15 H 0.460862 0.310379 0.023565 0.083 Uiso 1 1 calc R . . . .
C16 C 0.3904(4) 0.3894(5) -0.0136(3) 0.072(2) Uani 1 1 d . . . . .
H16 H 0.391500 0.381738 -0.049109 0.087 Uiso 1 1 calc R . . . .
C17 C 0.3480(4) 0.4403(5) -0.0065(3) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.318332 0.467495 -0.036754 0.087 Uiso 1 1 calc R . . . .
C18 C 0.3480(4) 0.4530(5) 0.0461(3) 0.0622(19) Uani 1 1 d . . . . .
C19 C 0.3016(4) 0.5071(5) 0.0563(3) 0.068(2) Uani 1 1 d . . . . .
C20 C 0.2659(4) 0.5649(5) 0.0189(3) 0.076(2) Uani 1 1 d . . . . .
H20 H 0.272130 0.574316 -0.014506 0.091 Uiso 1 1 calc R . . . .
C21 C 0.2212(4) 0.6090(5) 0.0300(4) 0.089(2) Uani 1 1 d . . . . .
H21 H 0.196301 0.649100 0.004081 0.107 Uiso 1 1 calc R . . . .
C22 C 0.2120(4) 0.5962(6) 0.0777(4) 0.094(3) Uani 1 1 d . . . . .
H22 H 0.180931 0.625850 0.086006 0.113 Uiso 1 1 calc R . . . .
C23 C 0.2499(4) 0.5385(6) 0.1130(4) 0.093(3) Uani 1 1 d . . . . .
H23 H 0.244510 0.528461 0.146706 0.111 Uiso 1 1 calc R . . . .
C31 C 0.3614(3) 0.4439(5) 0.2676(3) 0.063(2) Uani 1 1 d . . . . .
H31 H 0.340712 0.432397 0.292016 0.075 Uiso 1 1 calc R . . . .
C32 C 0.3516(3) 0.4066(5) 0.2191(3) 0.0624(19) Uani 1 1 d . . . . .
C33 C 0.4071(3) 0.5013(5) 0.2744(3) 0.0625(19) Uani 1 1 d . . . . .
C34 C 0.3084(4) 0.3395(5) 0.1887(3) 0.068(2) Uani 1 1 d . . . . .
C35 C 0.2526(4) 0.3345(5) 0.1946(3) 0.076(2) Uani 1 1 d . . . . .
H35 H 0.242673 0.373352 0.218362 0.091 Uiso 1 1 calc R . . . .
C36 C 0.2124(4) 0.2744(6) 0.1666(4) 0.084(2) Uani 1 1 d . . . . .
H36 H 0.173644 0.269675 0.169973 0.100 Uiso 1 1 calc R . . . .
C37 C 0.2292(4) 0.2196(5) 0.1329(3) 0.085(2) Uani 1 1 d . . . . .
H37 H 0.201379 0.176645 0.112445 0.102 Uiso 1 1 calc R . . . .
C38 C 0.2858(4) 0.2259(5) 0.1281(3) 0.071(2) Uani 1 1 d . . . . .
C39 C 0.3051(5) 0.1722(5) 0.0908(3) 0.073(2) Uani 1 1 d . . . . .
C40 C 0.2678(4) 0.1095(6) 0.0597(4) 0.092(3) Uani 1 1 d . . . . .
H40 H 0.229353 0.097715 0.062403 0.111 Uiso 1 1 calc R . . . .
C41 C 0.2879(6) 0.0635(6) 0.0241(4) 0.106(3) Uani 1 1 d . . . . .
H41 H 0.262633 0.020220 0.001261 0.127 Uiso 1 1 calc R . . . .
C42 C 0.3429(6) 0.0794(6) 0.0213(4) 0.104(3) Uani 1 1 d . . . . .
H42 H 0.357859 0.047681 -0.002396 0.125 Uiso 1 1 calc R . . . .
C43 C 0.3755(5) 0.1428(7) 0.0540(5) 0.109(3) Uani 1 1 d . . . . .
H43 H 0.414489 0.154437 0.052561 0.131 Uiso 1 1 calc R . . . .
C44 C 0.4380(4) 0.5655(5) 0.3155(3) 0.063(2) Uani 1 1 d . . . . .
C45 C 0.4310(4) 0.5815(5) 0.3629(3) 0.075(2) Uani 1 1 d . . . . .
H45 H 0.403263 0.548338 0.373936 0.090 Uiso 1 1 calc R . . . .
C46 C 0.4649(4) 0.6474(6) 0.3957(3) 0.080(2) Uani 1 1 d . . . . .
H46 H 0.460291 0.659894 0.429458 0.095 Uiso 1 1 calc R . . . .
C47 C 0.5046(4) 0.6942(5) 0.3798(3) 0.080(2) Uani 1 1 d . . . . .
H47 H 0.527923 0.739977 0.401758 0.096 Uiso 1 1 calc R . . . .
C48 C 0.5099(4) 0.6729(5) 0.3310(3) 0.068(2) Uani 1 1 d . . . . .
C49 C 0.5487(4) 0.7172(5) 0.3061(3) 0.077(2) Uani 1 1 d . . . . .
C50 C 0.5884(4) 0.7855(6) 0.3286(4) 0.092(3) Uani 1 1 d . . . . .
H50 H 0.593014 0.806916 0.363806 0.110 Uiso 1 1 calc R . . . .
C51 C 0.6207(5) 0.8215(6) 0.2999(5) 0.112(3) Uani 1 1 d . . . . .
H51 H 0.648951 0.867024 0.315347 0.134 Uiso 1 1 calc R . . . .
C52 C 0.6120(5) 0.7912(6) 0.2483(4) 0.107(3) Uani 1 1 d . . . . .
H52 H 0.634016 0.815657 0.227622 0.128 Uiso 1 1 calc R . . . .
C53 C 0.5717(4) 0.7261(6) 0.2274(3) 0.083(2) Uani 1 1 d . . . . .
H53 H 0.565311 0.706349 0.191533 0.100 Uiso 1 1 calc R . . . .
C61 C 0.6245(4) 0.4462(5) 0.2245(3) 0.071(2) Uani 1 1 d . . . . .
H61 H 0.648058 0.426139 0.203996 0.085 Uiso 1 1 calc R . . . .
C62 C 0.5726(4) 0.4936(5) 0.2069(3) 0.065(2) Uani 1 1 d . . . . .
C63 C 0.6349(4) 0.4340(6) 0.2782(4) 0.076(2) Uani 1 1 d . . . . .
C64 C 0.5341(4) 0.5302(5) 0.1554(3) 0.061(2) Uani 1 1 d . . . . .
C65 C 0.5390(4) 0.5219(5) 0.1047(3) 0.073(2) Uani 1 1 d . . . . .
H65 H 0.570818 0.489274 0.099676 0.088 Uiso 1 1 calc R . . . .
C66 C 0.4957(4) 0.5630(5) 0.0618(4) 0.078(2) Uani 1 1 d . . . . .
H66 H 0.496846 0.556671 0.026241 0.094 Uiso 1 1 calc R . . . .
C67 C 0.4517(4) 0.6118(5) 0.0691(3) 0.067(2) Uani 1 1 d . . . . .
H67 H 0.422665 0.641145 0.039384 0.080 Uiso 1 1 calc R . . . .
C68 C 0.4503(4) 0.6178(5) 0.1203(3) 0.0619(19) Uani 1 1 d . . . . .
C69 C 0.4056(4) 0.6697(5) 0.1357(4) 0.073(2) Uani 1 1 d . . . . .
C70 C 0.3590(5) 0.7160(5) 0.1019(3) 0.079(2) Uani 1 1 d . . . . .
H70 H 0.352738 0.718545 0.064119 0.095 Uiso 1 1 calc R . . . .
C71 C 0.3207(4) 0.7593(6) 0.1219(4) 0.095(3) Uani 1 1 d . . . . .
H71 H 0.286840 0.791150 0.098566 0.114 Uiso 1 1 calc R . . . .
C72 C 0.3332(4) 0.7549(5) 0.1778(4) 0.090(3) Uani 1 1 d . . . . .
H72 H 0.308511 0.785831 0.193448 0.108 Uiso 1 1 calc R . . . .
C73 C 0.3801(4) 0.7069(5) 0.2096(3) 0.077(2) Uani 1 1 d . . . . .
H73 H 0.387027 0.703626 0.247416 0.092 Uiso 1 1 calc R . . . .
C74 C 0.6816(4) 0.3848(6) 0.3189(4) 0.083(3) Uani 1 1 d . . . . .
C75 C 0.7406(5) 0.3829(6) 0.3178(4) 0.099(3) Uani 1 1 d . . . . .
H75 H 0.749771 0.411033 0.289400 0.119 Uiso 1 1 calc R . . . .
C76 C 0.7857(4) 0.3387(7) 0.3595(5) 0.109(3) Uani 1 1 d . . . . .
H76 H 0.826441 0.338878 0.360449 0.131 Uiso 1 1 calc R . . . .
C77 C 0.7716(5) 0.2958(6) 0.3983(4) 0.096(3) Uani 1 1 d . . . . .
H77 H 0.801868 0.264523 0.426047 0.115 Uiso 1 1 calc R . . . .
C78 C 0.7125(5) 0.2982(6) 0.3970(4) 0.088(3) Uani 1 1 d . . . . .
C79 C 0.6922(5) 0.2525(6) 0.4357(4) 0.086(2) Uani 1 1 d . . . . .
C80 C 0.7295(5) 0.2071(6) 0.4785(4) 0.099(3) Uani 1 1 d . . . . .
H80 H 0.771278 0.202739 0.483309 0.119 Uiso 1 1 calc R . . . .
C81 C 0.7094(6) 0.1682(7) 0.5139(4) 0.109(3) Uani 1 1 d . . . . .
H81 H 0.736666 0.137121 0.543894 0.131 Uiso 1 1 calc R . . . .
C82 C 0.6493(7) 0.1733(6) 0.5071(4) 0.107(3) Uani 1 1 d . . . . .
H82 H 0.633359 0.146009 0.531650 0.129 Uiso 1 1 calc R . . . .
C83 C 0.6137(5) 0.2191(8) 0.4636(5) 0.121(3) Uani 1 1 d . . . . .
H83 H 0.571664 0.223027 0.457812 0.145 Uiso 1 1 calc R . . . .
C91 C 0.4611(4) 0.3384(5) 0.3691(3) 0.067(2) Uani 1 1 d . . . . .
H91 H 0.434382 0.353952 0.387515 0.080 Uiso 1 1 calc R . . . .
C92 C 0.5171(4) 0.3717(5) 0.3762(3) 0.070(2) Uani 1 1 d . . . . .
C93 C 0.4524(4) 0.2779(5) 0.3293(3) 0.062(2) Uani 1 1 d . . . . .
C94 C 0.5529(4) 0.4381(5) 0.4169(3) 0.070(2) Uani 1 1 d . . . . .
C95 C 0.5463(4) 0.4415(6) 0.4655(4) 0.096(3) Uani 1 1 d . . . . .
H95 H 0.519491 0.403649 0.474801 0.115 Uiso 1 1 calc R . . . .
C96 C 0.5812(5) 0.5044(7) 0.5018(4) 0.109(3) Uani 1 1 d . . . . .
H96 H 0.577613 0.511894 0.536441 0.131 Uiso 1 1 calc R . . . .
C97 C 0.6195(4) 0.5535(6) 0.4873(4) 0.090(3) Uani 1 1 d . . . . .
H97 H 0.644168 0.595382 0.511847 0.108 Uiso 1 1 calc R . . . .
C98 C 0.6231(4) 0.5434(6) 0.4371(3) 0.076(2) Uani 1 1 d . . . . .
C99A C 0.6675(4) 0.5925(6) 0.4210(4) 0.088(3) Uani 1 1 d . . . . .
C11A C 0.7342(6) 0.7088(8) 0.4320(5) 0.152(5) Uani 1 1 d . . . . .
H11B H 0.754093 0.758330 0.452139 0.182 Uiso 1 1 calc R . . . .
C12A C 0.7479(5) 0.6845(7) 0.3899(5) 0.126(4) Uani 1 1 d . . . . .
H12A H 0.775704 0.716049 0.378141 0.151 Uiso 1 1 calc R . . . .
N34A N 0.6813(4) 0.5669(5) 0.3794(4) 0.123(3) Uani 1 1 d . . . . .
C10B C 0.6929(6) 0.6665(7) 0.4479(4) 0.122(4) Uani 1 1 d . . . . .
H10B H 0.682019 0.687961 0.477086 0.146 Uiso 1 1 calc R . . . .
C104 C 0.4045(4) 0.2172(5) 0.3003(3) 0.066(2) Uani 1 1 d . . . . .
C105 C 0.3482(4) 0.2089(5) 0.3044(3) 0.077(2) Uani 1 1 d . . . . .
H105 H 0.335580 0.245869 0.327424 0.092 Uiso 1 1 calc R . . . .
C106 C 0.3114(4) 0.1456(6) 0.2742(4) 0.086(2) Uani 1 1 d . . . . .
H106 H 0.272168 0.138128 0.276133 0.103 Uiso 1 1 calc R . . . .
C107 C 0.3297(4) 0.0914(5) 0.2406(3) 0.081(2) Uani 1 1 d . . . . .
H107 H 0.303556 0.047350 0.219524 0.097 Uiso 1 1 calc R . . . .
C108 C 0.3858(4) 0.1030(5) 0.2385(3) 0.069(2) Uani 1 1 d . . . . .
C109 C 0.4163(5) 0.0519(5) 0.2079(3) 0.074(2) Uani 1 1 d . . . . .
C110 C 0.3897(5) -0.0124(6) 0.1722(4) 0.094(3) Uani 1 1 d . . . . .
H110 H 0.348764 -0.029052 0.165171 0.113 Uiso 1 1 calc R . . . .
C111 C 0.4238(6) -0.0521(6) 0.1467(4) 0.106(3) Uani 1 1 d . . . . .
H111 H 0.406237 -0.096669 0.120800 0.127 Uiso 1 1 calc R . . . .
C112 C 0.4822(5) -0.0293(6) 0.1575(4) 0.102(3) Uani 1 1 d . . . . .
H112 H 0.506064 -0.058146 0.140048 0.123 Uiso 1 1 calc R . . . .
C113 C 0.5064(4) 0.0361(5) 0.1941(4) 0.084(2) Uani 1 1 d . . . . .
H113 H 0.547558 0.052223 0.201981 0.101 Uiso 1 1 calc R . . . .
B1 B 0.5403(6) 0.8015(7) 0.0818(5) 0.091(3) Uani 1 1 d . . . . .
F11 F 0.4911(3) 0.7989(3) 0.0951(3) 0.137(2) Uani 1 1 d . . . . .
F12 F 0.5268(5) 0.7980(5) 0.0295(3) 0.243(5) Uani 1 1 d . . . . .
F13 F 0.5786(2) 0.7324(3) 0.1052(2) 0.1130(16) Uani 1 1 d . . . . .
F14 F 0.5700(3) 0.8755(4) 0.1040(3) 0.161(3) Uani 1 1 d . . . . .
B2 B 0.7910(6) 0.9160(9) 0.3689(5) 0.099(3) Uani 1 1 d . . . . .
F21 F 0.7485(2) 0.9124(3) 0.3921(2) 0.1100(16) Uani 1 1 d . . . . .
F22 F 0.8406(3) 0.8732(5) 0.3966(4) 0.212(4) Uani 1 1 d . . . . .
F23 F 0.7680(4) 0.8777(5) 0.3191(3) 0.205(4) Uani 1 1 d . . . . .
F24 F 0.8068(2) 0.9980(4) 0.3637(2) 0.1131(16) Uani 1 1 d . . . . .
B3 B 0.2150(5) 0.9292(7) 0.1319(5) 0.078(3) Uani 1 1 d . . . . .
F31 F 0.1672(3) 0.8776(4) 0.1172(2) 0.139(2) Uani 1 1 d . . . . .
F32 F 0.2511(2) 0.9128(3) 0.18416(19) 0.0961(14) Uani 1 1 d . . . . .
F33 F 0.2457(2) 0.9244(3) 0.09765(18) 0.0931(14) Uani 1 1 d . . . . .
F34 F 0.1934(3) 1.0139(4) 0.1314(2) 0.1214(18) Uani 1 1 d . . . . .
B0AA B 0.5540(6) 0.8041(10) 0.5152(5) 0.102(4) Uani 1 1 d . . . . .
F5 F 0.4985(5) 0.8490(7) 0.4807(4) 0.223(4) Uani 1 1 d . . . . .
F6 F 0.5277(4) 0.7297(4) 0.5112(2) 0.158(3) Uani 1 1 d . . . . .
F1 F 0.5706(3) 0.8408(4) 0.5614(3) 0.152(3) Uani 1 1 d . . . . .
F2 F 0.5867(3) 0.8136(4) 0.4836(2) 0.149(2) Uani 1 1 d . . . . .
C0AA C 0.7205(6) 0.6131(9) 0.3648(5) 0.154(5) Uani 1 1 d . . . . .
H0AA H 0.729614 0.593575 0.334213 0.185 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6090(6) 0.4105(9) 0.3612(5) 0.084(7) Uani 0.090(4) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.929(6) . ?
Fe1 N3 1.864(6) . ?
Fe1 N4 1.918(7) . ?
Fe1 N32 1.948(6) . ?
Fe1 N35 1.867(6) . ?
Fe1 N36 1.926(6) . ?
Fe2 N12 1.931(6) . ?
Fe2 N15 1.872(5) . ?
Fe2 N16 1.953(6) . ?
Fe2 N21 1.934(6) . ?
Fe2 N23 1.873(5) . ?
Fe2 N24 1.926(6) . ?
N1 N2 1.323(7) . ?
N1 C2 1.358(9) . ?
N2 H2 0.8800 . ?
N2 C3 1.338(8) . ?
N3 C4 1.346(9) . ?
N3 C8 1.363(10) . ?
N4 C9 1.360(11) . ?
N4 C13 1.318(10) . ?
N5 C14 1.332(9) . ?
N5 C18 1.321(8) . ?
N6 C19 1.322(8) . ?
N6 C23 1.328(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.332(7) . ?
N11 C32 1.347(8) . ?
N12 C33 1.362(8) . ?
N13 C34 1.335(9) . ?
N13 C38 1.348(9) . ?
N14 C39 1.310(10) . ?
N14 C43 1.338(11) . ?
N15 C44 1.345(8) . ?
N15 C48 1.323(9) . ?
N16 C49 1.355(9) . ?
N16 C53 1.338(9) . ?
N21 N22 1.333(7) . ?
N21 C62 1.341(8) . ?
N22 C63 1.325(9) . ?
N22 Fe3 1.975(13) . ?
N23 C64 1.348(8) . ?
N23 C68 1.308(9) . ?
N24 C69 1.354(9) . ?
N24 C73 1.348(9) . ?
N25 C74 1.349(10) . ?
N25 C78 1.351(10) . ?
N25 Fe3 1.786(14) . ?
N26 C79 1.337(11) . ?
N26 C83 1.300(12) . ?
N31 N32 1.330(8) . ?
N31 C92 1.321(9) . ?
N31 Fe3 1.938(16) . ?
N32 C93 1.339(8) . ?
N33 C94 1.306(9) . ?
N33 C98 1.329(9) . ?
N33 Fe3 1.730(14) . ?
N35 C104 1.356(9) . ?
N35 C108 1.352(9) . ?
N36 C109 1.350(9) . ?
N36 C113 1.323(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.400(10) . ?
C1 C3 1.356(10) . ?
C2 C4 1.424(11) . ?
C3 C14 1.452(10) . ?
C4 C5 1.364(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(11) . ?
C8 C9 1.453(11) . ?
C9 C10 1.368(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.346(12) . ?
C11 H11A 0.9500 . ?
C11 C12 1.352(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.347(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.331(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(10) . ?
C18 C19 1.471(10) . ?
C19 C20 1.371(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.360(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.362(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.339(9) . ?
C31 C33 1.354(9) . ?
C32 C34 1.470(10) . ?
C33 C44 1.451(10) . ?
C34 C35 1.379(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.339(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(11) . ?
C38 C39 1.470(11) . ?
C39 C40 1.363(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.345(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.345(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.337(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.358(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(10) . ?
C48 C49 1.465(10) . ?
C49 C50 1.390(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.364(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.354(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.356(10) . ?
C61 C63 1.356(10) . ?
C62 C64 1.448(10) . ?
C63 C74 1.446(12) . ?
C63 Fe3 2.489(15) . ?
C64 C65 1.382(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.344(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.361(9) . ?
C68 C69 1.487(10) . ?
C69 C70 1.344(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.367(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.393(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.344(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.400(11) . ?
C74 Fe3 2.377(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.404(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.349(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.382(12) . ?
C78 C79 1.449(12) . ?
C79 C80 1.348(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.325(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.364(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.351(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.364(10) . ?
C91 C93 1.359(10) . ?
C92 C94 1.500(11) . ?
C92 Fe3 2.410(16) . ?
C93 C104 1.454(10) . ?
C94 C95 1.344(10) . ?
C94 Fe3 2.330(14) . ?
C95 H95 0.9500 . ?
C95 C96 1.400(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.331(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.357(10) . ?
C98 C99A 1.467(12) . ?
C99A N34A 1.307(10) . ?
C99A C10B 1.359(12) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.310(13) . ?
C11A C10B 1.352(13) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.323(13) . ?
N34A C0AA 1.323(12) . ?
C10B H10B 0.9500 . ?
C104 C105 1.375(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.354(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.389(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.352(10) . ?
C108 C109 1.480(11) . ?
C109 C110 1.353(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.359(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.349(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.367(11) . ?
C113 H113 0.9500 . ?
B1 F11 1.323(12) . ?
B1 F12 1.297(12) . ?
B1 F13 1.388(12) . ?
B1 F14 1.353(12) . ?
B2 F21 1.344(12) . ?
B2 F22 1.312(14) . ?
B2 F23 1.358(12) . ?
B2 F24 1.333(12) . ?
B3 F31 1.319(11) . ?
B3 F32 1.358(11) . ?
B3 F33 1.340(9) . ?
B3 F34 1.394(11) . ?
B0AA F5 1.473(14) . ?
B0AA F6 1.286(13) . ?
B0AA F1 1.267(13) . ?
B0AA F2 1.324(11) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N32 94.4(2) . . ?
N3 Fe1 N1 79.0(3) . . ?
N3 Fe1 N4 81.4(3) . . ?
N3 Fe1 N32 103.0(3) . . ?
N3 Fe1 N35 175.8(3) . . ?
N3 Fe1 N36 97.4(3) . . ?
N4 Fe1 N1 160.5(3) . . ?
N4 Fe1 N32 90.0(2) . . ?
N4 Fe1 N36 93.7(3) . . ?
N35 Fe1 N1 104.3(3) . . ?
N35 Fe1 N4 95.2(3) . . ?
N35 Fe1 N32 79.4(3) . . ?
N35 Fe1 N36 80.2(3) . . ?
N36 Fe1 N1 88.7(2) . . ?
N36 Fe1 N32 159.6(3) . . ?
N12 Fe2 N16 160.6(3) . . ?
N12 Fe2 N21 95.3(2) . . ?
N15 Fe2 N12 79.5(3) . . ?
N15 Fe2 N16 81.1(3) . . ?
N15 Fe2 N21 102.6(3) . . ?
N15 Fe2 N23 177.5(3) . . ?
N15 Fe2 N24 97.7(3) . . ?
N21 Fe2 N16 90.1(2) . . ?
N23 Fe2 N12 101.6(2) . . ?
N23 Fe2 N16 97.7(3) . . ?
N23 Fe2 N21 79.5(3) . . ?
N23 Fe2 N24 80.1(3) . . ?
N24 Fe2 N12 88.3(2) . . ?
N24 Fe2 N16 93.1(2) . . ?
N24 Fe2 N21 159.7(3) . . ?
N2 N1 Fe1 136.9(6) . . ?
N2 N1 C2 106.0(6) . . ?
C2 N1 Fe1 116.7(6) . . ?
N1 N2 H2 124.4 . . ?
N1 N2 C3 111.3(6) . . ?
C3 N2 H2 124.4 . . ?
C4 N3 Fe1 121.0(6) . . ?
C4 N3 C8 119.6(7) . . ?
C8 N3 Fe1 119.1(6) . . ?
C9 N4 Fe1 115.5(6) . . ?
C13 N4 Fe1 127.6(6) . . ?
C13 N4 C9 116.8(8) . . ?
C18 N5 C14 119.2(6) . . ?
C19 N6 C23 119.0(7) . . ?
N12 N11 H11 124.1 . . ?
N12 N11 C32 111.7(5) . . ?
C32 N11 H11 124.1 . . ?
N11 N12 Fe2 140.3(5) . . ?
N11 N12 C33 103.1(5) . . ?
C33 N12 Fe2 116.3(5) . . ?
C34 N13 C38 117.5(7) . . ?
C39 N14 C43 115.7(8) . . ?
C44 N15 Fe2 121.2(5) . . ?
C48 N15 Fe2 119.6(5) . . ?
C48 N15 C44 118.6(6) . . ?
C49 N16 Fe2 114.3(5) . . ?
C53 N16 Fe2 126.7(6) . . ?
C53 N16 C49 118.9(7) . . ?
N22 N21 Fe2 137.4(5) . . ?
N22 N21 C62 105.5(5) . . ?
C62 N21 Fe2 116.8(6) . . ?
N21 N22 Fe3 150.4(6) . . ?
C63 N22 N21 109.5(6) . . ?
C63 N22 Fe3 95.9(6) . . ?
C64 N23 Fe2 120.1(5) . . ?
C68 N23 Fe2 120.1(5) . . ?
C68 N23 C64 119.6(6) . . ?
C69 N24 Fe2 117.5(6) . . ?
C73 N24 Fe2 126.1(5) . . ?
C73 N24 C69 116.3(7) . . ?
C74 N25 C78 119.6(8) . . ?
C74 N25 Fe3 97.7(7) . . ?
C78 N25 Fe3 130.9(7) . . ?
C83 N26 C79 119.2(9) . . ?
N32 N31 Fe3 156.1(6) . . ?
C92 N31 N32 109.0(6) . . ?
C92 N31 Fe3 93.4(7) . . ?
N31 N32 Fe1 136.6(6) . . ?
N31 N32 C93 106.6(6) . . ?
C93 N32 Fe1 116.1(6) . . ?
C94 N33 C98 116.3(7) . . ?
C94 N33 Fe3 99.3(7) . . ?
C98 N33 Fe3 131.2(8) . . ?
C104 N35 Fe1 120.8(6) . . ?
C108 N35 Fe1 120.8(6) . . ?
C108 N35 C104 118.0(6) . . ?
C109 N36 Fe1 117.1(6) . . ?
C113 N36 Fe1 125.1(6) . . ?
C113 N36 C109 117.7(7) . . ?
C2 C1 H1 127.6 . . ?
C3 C1 H1 127.6 . . ?
C3 C1 C2 104.8(7) . . ?
N1 C2 C1 109.4(7) . . ?
N1 C2 C4 112.5(7) . . ?
C1 C2 C4 138.1(8) . . ?
N2 C3 C1 108.6(7) . . ?
N2 C3 C14 121.2(8) . . ?
C1 C3 C14 130.2(8) . . ?
N3 C4 C2 110.4(7) . . ?
N3 C4 C5 122.9(8) . . ?
C5 C4 C2 126.6(9) . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.6(8) . . ?
C6 C5 H5 121.2 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(9) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(8) . . ?
C8 C7 H7 120.8 . . ?
N3 C8 C7 120.5(8) . . ?
N3 C8 C9 110.3(8) . . ?
C7 C8 C9 129.2(9) . . ?
N4 C9 C8 113.4(8) . . ?
N4 C9 C10 123.0(9) . . ?
C10 C9 C8 123.6(11) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(9) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11A 119.8 . . ?
C10 C11 C12 120.4(9) . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.1(9) . . ?
C13 C12 H12 120.9 . . ?
N4 C13 C12 122.7(9) . . ?
N4 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N5 C14 C3 116.9(7) . . ?
N5 C14 C15 121.3(7) . . ?
C15 C14 C3 121.6(8) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.3(7) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(7) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(7) . . ?
C18 C17 H17 120.5 . . ?
N5 C18 C17 121.3(7) . . ?
N5 C18 C19 117.3(7) . . ?
C17 C18 C19 121.4(8) . . ?
N6 C19 C18 116.8(7) . . ?
N6 C19 C20 120.4(7) . . ?
C20 C19 C18 122.8(8) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(8) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(8) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 121.9 . . ?
C21 C22 C23 116.2(8) . . ?
C23 C22 H22 121.9 . . ?
N6 C23 C22 124.2(8) . . ?
N6 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C32 C31 H31 127.3 . . ?
C32 C31 C33 105.5(6) . . ?
C33 C31 H31 127.3 . . ?
N11 C32 C34 120.3(7) . . ?
C31 C32 N11 107.7(7) . . ?
C31 C32 C34 132.0(8) . . ?
N12 C33 C44 113.0(7) . . ?
C31 C33 N12 111.9(6) . . ?
C31 C33 C44 135.0(7) . . ?
N13 C34 C32 117.4(7) . . ?
N13 C34 C35 123.7(8) . . ?
C35 C34 C32 118.9(8) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(8) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 121.1 . . ?
C35 C36 C37 117.7(8) . . ?
C37 C36 H36 121.1 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(8) . . ?
C38 C37 H37 119.3 . . ?
N13 C38 C37 120.2(7) . . ?
N13 C38 C39 116.0(8) . . ?
C37 C38 C39 123.7(9) . . ?
N14 C39 C38 115.8(8) . . ?
N14 C39 C40 123.5(8) . . ?
C40 C39 C38 120.7(9) . . ?
C39 C40 H40 121.2 . . ?
C39 C40 C41 117.6(9) . . ?
C41 C40 H40 121.2 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(9) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 122.0 . . ?
C43 C42 C41 116.0(9) . . ?
C43 C42 H42 122.0 . . ?
N14 C43 C42 126.3(9) . . ?
N14 C43 H43 116.8 . . ?
C42 C43 H43 116.8 . . ?
N15 C44 C33 109.5(6) . . ?
C45 C44 N15 122.0(7) . . ?
C45 C44 C33 128.5(8) . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.7(7) . . ?
C46 C45 H45 120.7 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.3(7) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 121.3 . . ?
C46 C47 C48 117.5(7) . . ?
C48 C47 H47 121.3 . . ?
N15 C48 C47 122.8(7) . . ?
N15 C48 C49 111.5(7) . . ?
C47 C48 C49 125.7(8) . . ?
N16 C49 C48 113.2(8) . . ?
N16 C49 C50 120.3(8) . . ?
C50 C49 C48 126.3(8) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.7(8) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C52 119.2(8) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 120.5 . . ?
C53 C52 C51 119.1(8) . . ?
C53 C52 H52 120.5 . . ?
N16 C53 C52 122.8(8) . . ?
N16 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
C62 C61 H61 128.1 . . ?
C63 C61 H61 128.1 . . ?
C63 C61 C62 103.7(7) . . ?
N21 C62 C61 111.5(7) . . ?
N21 C62 C64 112.6(7) . . ?
C61 C62 C64 135.8(7) . . ?
N22 C63 C61 109.8(7) . . ?
N22 C63 C74 119.5(8) . . ?
N22 C63 Fe3 52.1(5) . . ?
C61 C63 C74 130.6(9) . . ?
C61 C63 Fe3 157.1(7) . . ?
C74 C63 Fe3 68.5(6) . . ?
N23 C64 C62 110.4(6) . . ?
N23 C64 C65 120.8(7) . . ?
C65 C64 C62 128.8(8) . . ?
C64 C65 H65 121.4 . . ?
C66 C65 C64 117.2(7) . . ?
C66 C65 H65 121.4 . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.6(8) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 121.1 . . ?
C66 C67 C68 117.9(7) . . ?
C68 C67 H67 121.1 . . ?
N23 C68 C67 122.8(7) . . ?
N23 C68 C69 112.2(7) . . ?
C67 C68 C69 125.0(8) . . ?
N24 C69 C68 110.0(8) . . ?
C70 C69 N24 123.6(8) . . ?
C70 C69 C68 126.4(8) . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.9(8) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 121.3 . . ?
C70 C71 C72 117.3(8) . . ?
C72 C71 H71 121.3 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.2(8) . . ?
C73 C72 H72 119.9 . . ?
N24 C73 H73 118.6 . . ?
C72 C73 N24 122.8(7) . . ?
C72 C73 H73 118.6 . . ?
N25 C74 C63 119.9(8) . . ?
N25 C74 C75 120.4(9) . . ?
N25 C74 Fe3 48.1(5) . . ?
C63 C74 Fe3 77.0(6) . . ?
C75 C74 C63 119.7(9) . . ?
C75 C74 Fe3 153.6(7) . . ?
C74 C75 H75 120.8 . . ?
C74 C75 C76 118.5(9) . . ?
C76 C75 H75 120.8 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.2(9) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 120.5 . . ?
C76 C77 C78 119.0(9) . . ?
C78 C77 H77 120.5 . . ?
N25 C78 C77 122.2(10) . . ?
N25 C78 C79 114.4(9) . . ?
C77 C78 C79 123.3(9) . . ?
N26 C79 C78 117.5(9) . . ?
N26 C79 C80 118.7(9) . . ?
C80 C79 C78 123.8(11) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 C79 121.9(10) . . ?
C81 C80 H80 119.0 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.6(10) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 121.8 . . ?
C83 C82 C81 116.4(10) . . ?
C83 C82 H82 121.8 . . ?
N26 C83 C82 124.2(10) . . ?
N26 C83 H83 117.9 . . ?
C82 C83 H83 117.9 . . ?
C92 C91 H91 128.2 . . ?
C93 C91 H91 128.2 . . ?
C93 C91 C92 103.7(6) . . ?
N31 C92 C91 110.0(7) . . ?
N31 C92 C94 121.0(8) . . ?
N31 C92 Fe3 53.4(5) . . ?
C91 C92 C94 128.8(8) . . ?
C91 C92 Fe3 162.0(7) . . ?
C94 C92 Fe3 68.7(5) . . ?
N32 C93 C91 110.7(7) . . ?
N32 C93 C104 113.4(7) . . ?
C91 C93 C104 135.9(8) . . ?
N33 C94 C92 115.3(7) . . ?
N33 C94 C95 126.2(8) . . ?
N33 C94 Fe3 47.1(5) . . ?
C92 C94 Fe3 74.5(6) . . ?
C95 C94 C92 118.5(8) . . ?
C95 C94 Fe3 152.6(7) . . ?
C94 C95 H95 122.1 . . ?
C94 C95 C96 115.8(8) . . ?
C96 C95 H95 122.1 . . ?
C95 C96 H96 120.3 . . ?
C97 C96 C95 119.4(8) . . ?
C97 C96 H96 120.3 . . ?
C96 C97 H97 120.2 . . ?
C96 C97 C98 119.7(8) . . ?
C98 C97 H97 120.2 . . ?
N33 C98 C97 122.6(8) . . ?
N33 C98 C99A 116.1(8) . . ?
C97 C98 C99A 121.2(9) . . ?
N34A C99A C98 120.1(9) . . ?
N34A C99A C10B 119.4(9) . . ?
C10B C99A C98 120.5(9) . . ?
C12A C11A H11B 118.6 . . ?
C12A C11A C10B 122.8(10) . . ?
C10B C11A H11B 118.6 . . ?
C11A C12A H12A 122.1 . . ?
C11A C12A C0AA 115.7(10) . . ?
C0AA C12A H12A 122.1 . . ?
C99A N34A C0AA 119.1(8) . . ?
C99A C10B H10B 120.9 . . ?
C11A C10B C99A 118.3(10) . . ?
C11A C10B H10B 120.9 . . ?
N35 C104 C93 109.4(7) . . ?
N35 C104 C105 123.0(7) . . ?
C105 C104 C93 127.6(8) . . ?
C104 C105 H105 121.5 . . ?
C106 C105 C104 117.1(8) . . ?
C106 C105 H105 121.5 . . ?
C105 C106 H106 119.2 . . ?
C105 C106 C107 121.5(8) . . ?
C107 C106 H106 119.2 . . ?
C106 C107 H107 120.8 . . ?
C108 C107 C106 118.3(8) . . ?
C108 C107 H107 120.8 . . ?
N35 C108 C109 109.5(8) . . ?
C107 C108 N35 122.1(7) . . ?
C107 C108 C109 128.4(9) . . ?
N36 C109 C108 112.2(8) . . ?
N36 C109 C110 123.1(8) . . ?
C110 C109 C108 124.6(9) . . ?
C109 C110 H110 121.4 . . ?
C109 C110 C111 117.3(9) . . ?
C111 C110 H110 121.4 . . ?
C110 C111 H111 119.4 . . ?
C112 C111 C110 121.2(9) . . ?
C112 C111 H111 119.4 . . ?
C111 C112 H112 120.7 . . ?
C111 C112 C113 118.6(9) . . ?
C113 C112 H112 120.7 . . ?
N36 C113 C112 122.1(8) . . ?
N36 C113 H113 119.0 . . ?
C112 C113 H113 119.0 . . ?
F11 B1 F13 110.6(9) . . ?
F11 B1 F14 106.2(8) . . ?
F12 B1 F11 111.7(12) . . ?
F12 B1 F13 108.4(9) . . ?
F12 B1 F14 112.7(11) . . ?
F14 B1 F13 107.1(10) . . ?
F21 B2 F23 108.1(9) . . ?
F22 B2 F21 112.8(11) . . ?
F22 B2 F23 106.9(11) . . ?
F22 B2 F24 107.7(10) . . ?
F24 B2 F21 111.3(10) . . ?
F24 B2 F23 109.9(10) . . ?
F31 B3 F32 110.3(7) . . ?
F31 B3 F33 112.3(9) . . ?
F31 B3 F34 106.6(9) . . ?
F32 B3 F34 106.2(8) . . ?
F33 B3 F32 112.1(9) . . ?
F33 B3 F34 109.1(7) . . ?
F6 B0AA F5 93.9(9) . . ?
F6 B0AA F2 114.7(11) . . ?
F1 B0AA F5 106.6(11) . . ?
F1 B0AA F6 116.7(10) . . ?
F1 B0AA F2 120.0(10) . . ?
F2 B0AA F5 98.6(10) . . ?
C12A C0AA N34A 124.5(10) . . ?
C12A C0AA H0AA 117.7 . . ?
N34A C0AA H0AA 117.7 . . ?
N25 Fe3 N22 98.6(6) . . ?
N25 Fe3 N31 102.1(7) . . ?
N31 Fe3 N22 101.7(6) . . ?
N33 Fe3 N22 103.2(7) . . ?
N33 Fe3 N25 144.4(9) . . ?
N33 Fe3 N31 100.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -170.0(5) . . . . ?
Fe1 N1 C2 C1 173.3(4) . . . . ?
Fe1 N1 C2 C4 -5.5(8) . . . . ?
Fe1 N3 C4 C2 1.5(8) . . . . ?
Fe1 N3 C4 C5 -176.5(6) . . . . ?
Fe1 N3 C8 C7 176.7(6) . . . . ?
Fe1 N3 C8 C9 -3.2(8) . . . . ?
Fe1 N4 C9 C8 1.3(8) . . . . ?
Fe1 N4 C9 C10 -178.2(6) . . . . ?
Fe1 N4 C13 C12 179.1(6) . . . . ?
Fe1 N32 C93 C91 169.5(4) . . . . ?
Fe1 N32 C93 C104 -8.9(7) . . . . ?
Fe1 N35 C104 C93 4.5(7) . . . . ?
Fe1 N35 C104 C105 -175.0(5) . . . . ?
Fe1 N35 C108 C107 175.1(6) . . . . ?
Fe1 N35 C108 C109 -3.8(8) . . . . ?
Fe1 N36 C109 C108 -2.4(8) . . . . ?
Fe1 N36 C109 C110 176.5(6) . . . . ?
Fe1 N36 C113 C112 -176.3(6) . . . . ?
Fe2 N12 C33 C31 172.9(5) . . . . ?
Fe2 N12 C33 C44 -3.9(7) . . . . ?
Fe2 N15 C44 C33 5.8(8) . . . . ?
Fe2 N15 C44 C45 -176.0(6) . . . . ?
Fe2 N15 C48 C47 175.1(6) . . . . ?
Fe2 N15 C48 C49 -4.1(8) . . . . ?
Fe2 N16 C49 C48 -4.9(8) . . . . ?
Fe2 N16 C49 C50 178.5(6) . . . . ?
Fe2 N16 C53 C52 -176.3(7) . . . . ?
Fe2 N21 N22 C63 -171.1(5) . . . . ?
Fe2 N21 N22 Fe3 41.7(15) . . . . ?
Fe2 N21 C62 C61 172.7(5) . . . . ?
Fe2 N21 C62 C64 -6.8(7) . . . . ?
Fe2 N23 C64 C62 2.6(7) . . . . ?
Fe2 N23 C64 C65 -178.0(5) . . . . ?
Fe2 N23 C68 C67 178.8(5) . . . . ?
Fe2 N23 C68 C69 -1.7(8) . . . . ?
Fe2 N24 C69 C68 -1.6(7) . . . . ?
Fe2 N24 C69 C70 177.6(6) . . . . ?
Fe2 N24 C73 C72 -178.0(6) . . . . ?
N1 Fe1 N3 C4 -3.5(5) . . . . ?
N1 Fe1 N3 C8 -176.7(6) . . . . ?
N1 Fe1 N35 C104 -99.2(5) . . . . ?
N1 Fe1 N35 C108 88.3(5) . . . . ?
N1 N2 C3 C1 -2.9(8) . . . . ?
N1 N2 C3 C14 179.0(6) . . . . ?
N1 C2 C4 N3 2.6(9) . . . . ?
N1 C2 C4 C5 -179.5(7) . . . . ?
N2 N1 C2 C1 -0.8(7) . . . . ?
N2 N1 C2 C4 -179.6(5) . . . . ?
N2 C3 C14 N5 37.0(9) . . . . ?
N2 C3 C14 C15 -137.9(7) . . . . ?
N3 C4 C5 C6 1.7(12) . . . . ?
N3 C8 C9 N4 1.1(9) . . . . ?
N3 C8 C9 C10 -179.4(7) . . . . ?
N4 Fe1 N3 C4 176.4(6) . . . . ?
N4 Fe1 N3 C8 3.2(5) . . . . ?
N4 Fe1 N35 C104 81.8(5) . . . . ?
N4 Fe1 N35 C108 -90.7(5) . . . . ?
N4 C9 C10 C11 -1.4(13) . . . . ?
N5 C14 C15 C16 1.8(11) . . . . ?
N5 C18 C19 N6 -17.8(9) . . . . ?
N5 C18 C19 C20 164.7(7) . . . . ?
N6 C19 C20 C21 -1.4(11) . . . . ?
N11 N12 C33 C31 -1.8(7) . . . . ?
N11 N12 C33 C44 -178.6(5) . . . . ?
N11 C32 C34 N13 30.2(9) . . . . ?
N11 C32 C34 C35 -149.8(7) . . . . ?
N12 Fe2 N15 C44 -6.4(5) . . . . ?
N12 Fe2 N15 C48 -177.5(6) . . . . ?
N12 Fe2 N23 C64 -98.3(5) . . . . ?
N12 Fe2 N23 C68 86.9(5) . . . . ?
N12 N11 C32 C31 -2.3(8) . . . . ?
N12 N11 C32 C34 178.6(6) . . . . ?
N12 C33 C44 N15 -0.9(8) . . . . ?
N12 C33 C44 C45 -179.0(7) . . . . ?
N13 C34 C35 C36 -0.7(11) . . . . ?
N13 C38 C39 N14 -1.8(10) . . . . ?
N13 C38 C39 C40 -179.4(7) . . . . ?
N14 C39 C40 C41 0.2(13) . . . . ?
N15 C44 C45 C46 3.1(11) . . . . ?
N15 C48 C49 N16 5.7(9) . . . . ?
N15 C48 C49 C50 -177.9(7) . . . . ?
N16 Fe2 N15 C44 172.4(5) . . . . ?
N16 Fe2 N15 C48 1.2(5) . . . . ?
N16 Fe2 N23 C64 83.8(5) . . . . ?
N16 Fe2 N23 C68 -91.1(5) . . . . ?
N16 C49 C50 C51 -2.4(13) . . . . ?
N21 Fe2 N15 C44 -99.5(5) . . . . ?
N21 Fe2 N15 C48 89.3(5) . . . . ?
N21 Fe2 N23 C64 -4.9(5) . . . . ?
N21 Fe2 N23 C68 -179.8(5) . . . . ?
N21 N22 C63 C61 -0.7(8) . . . . ?
N21 N22 C63 C74 -177.8(6) . . . . ?
N21 N22 C63 Fe3 -164.4(7) . . . . ?
N21 C62 C64 N23 2.8(8) . . . . ?
N21 C62 C64 C65 -176.6(7) . . . . ?
N22 N21 C62 C61 -1.5(8) . . . . ?
N22 N21 C62 C64 179.0(5) . . . . ?
N22 C63 C74 N25 33.9(11) . . . . ?
N22 C63 C74 C75 -146.5(7) . . . . ?
N22 C63 C74 Fe3 11.4(7) . . . . ?
N23 C64 C65 C66 0.0(10) . . . . ?
N23 C68 C69 N24 2.1(8) . . . . ?
N23 C68 C69 C70 -177.1(7) . . . . ?
N24 Fe2 N15 C44 80.4(5) . . . . ?
N24 Fe2 N15 C48 -90.7(5) . . . . ?
N24 Fe2 N23 C64 175.6(5) . . . . ?
N24 Fe2 N23 C68 0.7(5) . . . . ?
N24 C69 C70 C71 -0.4(12) . . . . ?
N25 C74 C75 C76 -3.9(12) . . . . ?
N25 C78 C79 N26 -1.2(11) . . . . ?
N25 C78 C79 C80 -179.2(8) . . . . ?
N26 C79 C80 C81 0.0(14) . . . . ?
N31 N32 C93 C91 -2.1(7) . . . . ?
N31 N32 C93 C104 179.5(5) . . . . ?
N31 C92 C94 N33 35.1(10) . . . . ?
N31 C92 C94 C95 -143.0(8) . . . . ?
N31 C92 C94 Fe3 10.9(7) . . . . ?
N32 Fe1 N3 C4 -95.5(5) . . . . ?
N32 Fe1 N3 C8 91.2(5) . . . . ?
N32 Fe1 N35 C104 -7.3(5) . . . . ?
N32 Fe1 N35 C108 -179.8(5) . . . . ?
N32 N31 C92 C91 0.6(8) . . . . ?
N32 N31 C92 C94 175.9(6) . . . . ?
N32 N31 C92 Fe3 -171.5(7) . . . . ?
N32 C93 C104 N35 3.1(8) . . . . ?
N32 C93 C104 C105 -177.5(7) . . . . ?
N33 C94 C95 C96 1.8(13) . . . . ?
N33 C98 C99A N34A -14.0(12) . . . . ?
N33 C98 C99A C10B 163.7(9) . . . . ?
N35 C104 C105 C106 1.1(11) . . . . ?
N35 C108 C109 N36 3.8(8) . . . . ?
N35 C108 C109 C110 -175.2(7) . . . . ?
N36 Fe1 N3 C4 83.8(6) . . . . ?
N36 Fe1 N3 C8 -89.5(5) . . . . ?
N36 Fe1 N35 C104 174.6(5) . . . . ?
N36 Fe1 N35 C108 2.1(5) . . . . ?
N36 C109 C110 C111 0.2(12) . . . . ?
C1 C2 C4 N3 -175.7(8) . . . . ?
C1 C2 C4 C5 2.2(15) . . . . ?
C1 C3 C14 N5 -140.7(7) . . . . ?
C1 C3 C14 C15 44.4(11) . . . . ?
C2 N1 N2 C3 2.2(7) . . . . ?
C2 C1 C3 N2 2.2(8) . . . . ?
C2 C1 C3 C14 -179.9(7) . . . . ?
C2 C4 C5 C6 -175.9(8) . . . . ?
C3 C1 C2 N1 -0.9(8) . . . . ?
C3 C1 C2 C4 177.4(8) . . . . ?
C3 C14 C15 C16 176.5(7) . . . . ?
C4 N3 C8 C7 3.4(10) . . . . ?
C4 N3 C8 C9 -176.5(6) . . . . ?
C4 C5 C6 C7 -0.3(13) . . . . ?
C5 C6 C7 C8 0.4(13) . . . . ?
C6 C7 C8 N3 -2.0(12) . . . . ?
C6 C7 C8 C9 177.9(8) . . . . ?
C7 C8 C9 N4 -178.8(7) . . . . ?
C7 C8 C9 C10 0.7(13) . . . . ?
C8 N3 C4 C2 174.7(6) . . . . ?
C8 N3 C4 C5 -3.3(11) . . . . ?
C8 C9 C10 C11 179.2(8) . . . . ?
C9 N4 C13 C12 0.3(12) . . . . ?
C9 C10 C11 C12 0.8(14) . . . . ?
C10 C11 C12 C13 0.3(14) . . . . ?
C11 C12 C13 N4 -0.8(13) . . . . ?
C13 N4 C9 C8 -179.7(7) . . . . ?
C13 N4 C9 C10 0.8(12) . . . . ?
C14 N5 C18 C17 -0.2(10) . . . . ?
C14 N5 C18 C19 178.1(6) . . . . ?
C14 C15 C16 C17 -2.5(11) . . . . ?
C15 C16 C17 C18 1.9(11) . . . . ?
C16 C17 C18 N5 -0.5(11) . . . . ?
C16 C17 C18 C19 -178.7(7) . . . . ?
C17 C18 C19 N6 160.5(7) . . . . ?
C17 C18 C19 C20 -16.9(11) . . . . ?
C18 N5 C14 C3 -175.4(6) . . . . ?
C18 N5 C14 C15 -0.4(10) . . . . ?
C18 C19 C20 C21 176.0(7) . . . . ?
C19 N6 C23 C22 -0.9(13) . . . . ?
C19 C20 C21 C22 0.2(12) . . . . ?
C20 C21 C22 C23 0.6(12) . . . . ?
C21 C22 C23 N6 -0.2(13) . . . . ?
C23 N6 C19 C18 -175.8(7) . . . . ?
C23 N6 C19 C20 1.7(11) . . . . ?
C31 C32 C34 N13 -148.8(7) . . . . ?
C31 C32 C34 C35 31.3(12) . . . . ?
C31 C33 C44 N15 -176.8(7) . . . . ?
C31 C33 C44 C45 5.2(14) . . . . ?
C32 N11 N12 Fe2 -170.1(5) . . . . ?
C32 N11 N12 C33 2.4(7) . . . . ?
C32 C31 C33 N12 0.5(8) . . . . ?
C32 C31 C33 C44 176.3(8) . . . . ?
C32 C34 C35 C36 179.2(7) . . . . ?
C33 C31 C32 N11 1.0(8) . . . . ?
C33 C31 C32 C34 -179.9(7) . . . . ?
C33 C44 C45 C46 -179.0(7) . . . . ?
C34 N13 C38 C37 -0.4(10) . . . . ?
C34 N13 C38 C39 176.6(6) . . . . ?
C34 C35 C36 C37 0.1(11) . . . . ?
C35 C36 C37 C38 0.3(12) . . . . ?
C36 C37 C38 N13 -0.2(11) . . . . ?
C36 C37 C38 C39 -177.0(7) . . . . ?
C37 C38 C39 N14 175.1(7) . . . . ?
C37 C38 C39 C40 -2.5(11) . . . . ?
C38 N13 C34 C32 -179.1(6) . . . . ?
C38 N13 C34 C35 0.9(10) . . . . ?
C38 C39 C40 C41 177.7(8) . . . . ?
C39 N14 C43 C42 1.7(15) . . . . ?
C39 C40 C41 C42 1.3(14) . . . . ?
C40 C41 C42 C43 -1.3(15) . . . . ?
C41 C42 C43 N14 -0.3(16) . . . . ?
C43 N14 C39 C38 -179.2(8) . . . . ?
C43 N14 C39 C40 -1.6(12) . . . . ?
C44 N15 C48 C47 3.7(10) . . . . ?
C44 N15 C48 C49 -175.5(6) . . . . ?
C44 C45 C46 C47 -0.4(12) . . . . ?
C45 C46 C47 C48 -0.6(12) . . . . ?
C46 C47 C48 N15 -1.1(11) . . . . ?
C46 C47 C48 C49 178.0(8) . . . . ?
C47 C48 C49 N16 -173.5(7) . . . . ?
C47 C48 C49 C50 2.9(13) . . . . ?
C48 N15 C44 C33 177.0(6) . . . . ?
C48 N15 C44 C45 -4.8(10) . . . . ?
C48 C49 C50 C51 -178.6(8) . . . . ?
C49 N16 C53 C52 0.7(12) . . . . ?
C49 C50 C51 C52 2.0(15) . . . . ?
C50 C51 C52 C53 -0.2(15) . . . . ?
C51 C52 C53 N16 -1.2(15) . . . . ?
C53 N16 C49 C48 177.7(7) . . . . ?
C53 N16 C49 C50 1.1(11) . . . . ?
C61 C62 C64 N23 -176.6(8) . . . . ?
C61 C62 C64 C65 4.0(14) . . . . ?
C61 C63 C74 N25 -142.6(8) . . . . ?
C61 C63 C74 C75 37.0(13) . . . . ?
C61 C63 C74 Fe3 -165.1(10) . . . . ?
C62 N21 N22 C63 1.3(7) . . . . ?
C62 N21 N22 Fe3 -146.0(11) . . . . ?
C62 C61 C63 N22 -0.2(8) . . . . ?
C62 C61 C63 C74 176.5(8) . . . . ?
C62 C61 C63 Fe3 34(2) . . . . ?
C62 C64 C65 C66 179.3(7) . . . . ?
C63 C61 C62 N21 1.1(8) . . . . ?
C63 C61 C62 C64 -179.5(8) . . . . ?
C63 C74 C75 C76 176.5(8) . . . . ?
C64 N23 C68 C67 3.9(10) . . . . ?
C64 N23 C68 C69 -176.6(6) . . . . ?
C64 C65 C66 C67 2.4(11) . . . . ?
C65 C66 C67 C68 -1.7(11) . . . . ?
C66 C67 C68 N23 -1.5(10) . . . . ?
C66 C67 C68 C69 179.1(7) . . . . ?
C67 C68 C69 N24 -178.5(6) . . . . ?
C67 C68 C69 C70 2.4(11) . . . . ?
C68 N23 C64 C62 177.5(6) . . . . ?
C68 N23 C64 C65 -3.1(10) . . . . ?
C68 C69 C70 C71 178.6(7) . . . . ?
C69 N24 C73 C72 -0.4(10) . . . . ?
C69 C70 C71 C72 1.6(12) . . . . ?
C70 C71 C72 C73 -2.3(12) . . . . ?
C71 C72 C73 N24 1.7(12) . . . . ?
C73 N24 C69 C68 -179.4(6) . . . . ?
C73 N24 C69 C70 -0.3(10) . . . . ?
C74 N25 C78 C77 -2.3(12) . . . . ?
C74 N25 C78 C79 -179.5(7) . . . . ?
C74 N25 Fe3 N22 17.7(7) . . . . ?
C74 N25 Fe3 N31 121.7(6) . . . . ?
C74 N25 Fe3 N33 -109.7(15) . . . . ?
C74 C75 C76 C77 2.9(14) . . . . ?
C75 C76 C77 C78 -1.6(14) . . . . ?
C76 C77 C78 N25 1.3(13) . . . . ?
C76 C77 C78 C79 178.3(8) . . . . ?
C77 C78 C79 N26 -178.4(8) . . . . ?
C77 C78 C79 C80 3.6(13) . . . . ?
C78 N25 C74 C63 -176.9(7) . . . . ?
C78 N25 C74 C75 3.6(11) . . . . ?
C78 N25 C74 Fe3 -146.8(9) . . . . ?
C78 N25 Fe3 N22 158.6(8) . . . . ?
C78 N25 Fe3 N31 -97.4(10) . . . . ?
C78 N25 Fe3 N33 31(2) . . . . ?
C78 C79 C80 C81 178.0(8) . . . . ?
C79 N26 C83 C82 1.3(17) . . . . ?
C79 C80 C81 C82 0.6(15) . . . . ?
C80 C81 C82 C83 -0.3(15) . . . . ?
C81 C82 C83 N26 -0.7(16) . . . . ?
C83 N26 C79 C78 -179.1(9) . . . . ?
C83 N26 C79 C80 -0.9(15) . . . . ?
C91 C92 C94 N33 -150.7(8) . . . . ?
C91 C92 C94 C95 31.3(12) . . . . ?
C91 C92 C94 Fe3 -174.9(8) . . . . ?
C91 C93 C104 N35 -174.8(7) . . . . ?
C91 C93 C104 C105 4.6(14) . . . . ?
C92 N31 N32 Fe1 -168.2(5) . . . . ?
C92 N31 N32 C93 0.9(7) . . . . ?
C92 C91 C93 N32 2.4(8) . . . . ?
C92 C91 C93 C104 -179.7(8) . . . . ?
C92 C94 C95 C96 179.6(8) . . . . ?
C93 C91 C92 N31 -1.8(8) . . . . ?
C93 C91 C92 C94 -176.6(7) . . . . ?
C93 C91 C92 Fe3 19(2) . . . . ?
C93 C104 C105 C106 -178.2(7) . . . . ?
C94 N33 C98 C97 -0.7(11) . . . . ?
C94 N33 C98 C99A 175.6(7) . . . . ?
C94 N33 Fe3 N22 127.3(7) . . . . ?
C94 N33 Fe3 N25 -106.4(15) . . . . ?
C94 N33 Fe3 N31 22.5(7) . . . . ?
C94 C95 C96 C97 -2.4(14) . . . . ?
C95 C96 C97 C98 1.5(14) . . . . ?
C96 C97 C98 N33 0.0(13) . . . . ?
C96 C97 C98 C99A -176.1(9) . . . . ?
C97 C98 C99A N34A 162.4(9) . . . . ?
C97 C98 C99A C10B -19.9(13) . . . . ?
C98 N33 C94 C92 -178.2(6) . . . . ?
C98 N33 C94 C95 -0.3(12) . . . . ?
C98 N33 C94 Fe3 -145.5(9) . . . . ?
C98 N33 Fe3 N22 -95.0(10) . . . . ?
C98 N33 Fe3 N25 31(2) . . . . ?
C98 N33 Fe3 N31 160.1(7) . . . . ?
C98 C99A N34A C0AA 178.7(10) . . . . ?
C98 C99A C10B C11A 179.1(10) . . . . ?
C99A N34A C0AA C12A 1(2) . . . . ?
C11A C12A C0AA N34A 0(2) . . . . ?
C12A C11A C10B C99A 4(2) . . . . ?
N34A C99A C10B C11A -3.2(17) . . . . ?
C10B C99A N34A C0AA 1.0(16) . . . . ?
C10B C11A C12A C0AA -3(2) . . . . ?
C104 N35 C108 C107 2.4(10) . . . . ?
C104 N35 C108 C109 -176.5(6) . . . . ?
C104 C105 C106 C107 0.0(11) . . . . ?
C105 C106 C107 C108 0.1(12) . . . . ?
C106 C107 C108 N35 -1.3(11) . . . . ?
C106 C107 C108 C109 177.3(7) . . . . ?
C107 C108 C109 N36 -175.0(7) . . . . ?
C107 C108 C109 C110 6.0(13) . . . . ?
C108 N35 C104 C93 177.2(6) . . . . ?
C108 N35 C104 C105 -2.2(10) . . . . ?
C108 C109 C110 C111 179.0(8) . . . . ?
C109 N36 C113 C112 1.7(12) . . . . ?
C109 C110 C111 C112 1.3(14) . . . . ?
C110 C111 C112 C113 -1.2(14) . . . . ?
C111 C112 C113 N36 -0.3(14) . . . . ?
C113 N36 C109 C108 179.4(6) . . . . ?
C113 N36 C109 C110 -1.7(11) . . . . ?
Fe3 N22 C63 C61 163.7(7) . . . . ?
Fe3 N22 C63 C74 -13.4(9) . . . . ?
Fe3 N25 C74 C63 -30.1(9) . . . . ?
Fe3 N25 C74 C75 150.3(8) . . . . ?
Fe3 N25 C78 C77 -136.3(10) . . . . ?
Fe3 N25 C78 C79 46.5(12) . . . . ?
Fe3 N31 N32 Fe1 33.1(17) . . . . ?
Fe3 N31 N32 C93 -157.8(13) . . . . ?
Fe3 N31 C92 C91 172.1(6) . . . . ?
Fe3 N31 C92 C94 -12.6(8) . . . . ?
Fe3 N33 C94 C92 -32.6(8) . . . . ?
Fe3 N33 C94 C95 145.2(9) . . . . ?
Fe3 N33 C98 C97 -132.8(10) . . . . ?
Fe3 N33 C98 C99A 43.5(12) . . . . ?
Fe3 C63 C74 N25 22.5(7) . . . . ?
Fe3 C63 C74 C75 -157.9(8) . . . . ?
Fe3 C74 C75 C76 52(2) . . . . ?
Fe3 C92 C94 N33 24.2(6) . . . . ?
Fe3 C92 C94 C95 -153.8(8) . . . . ?
Fe3 C94 C95 C96 67.0(18) . . . . ?

_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_tr_2013_fe3_200k_-20ps
_database_code_depnum_ccdc_archive 'CCDC 1942225'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_200k_-20ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_200k_-20ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_200k_-20ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.308 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_200k_-20ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        275 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_200k_-20ps 
;
PROBLEM: FCF-based   Twin Law ( 1 1 0)[ 3 5 1] Est.d BASF       0.97 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_200k_-20ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.62 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_200k_-20ps 
;
PROBLEM: Hirshfeld Test Diff for    C63      --C74      .        7.7 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_200k_-20ps_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.78 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_200k_-20ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_200k_-20ps_2 
;
PROBLEM: Hirshfeld Test Diff for    N1       --N2       .        5.2 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_200k_-20ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N31      .       0.17 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_200k_-20ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_200k_-20ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_200k_-20ps 
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.163 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_200k_-20ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01367 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_200k_-20ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    333.569 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 06:07 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.08 N24'
_chemical_formula_weight         1967.20
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4001
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3081
_diffrn_reflns_av_unetI/netI     0.3583
_diffrn_reflns_Laue_measured_fraction_full 0.683
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121902
_diffrn_reflns_point_group_measured_fraction_full 0.683
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        22.863
_diffrn_reflns_theta_max         22.863
_diffrn_reflns_theta_min         1.782
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.683
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5032
_reflns_number_total             8306
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2260
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.024
_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)+(0.1387P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
 C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82),
  C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A),
 C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110), C111(H111),
 C112(H112), C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50260(5) 0.17490(7) 0.26763(4) 0.0685(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48451(5) 0.59032(7) 0.23150(4) 0.0642(4) Uani 1 1 d . . . . .
N1 N 0.4957(3) 0.2478(4) 0.2054(2) 0.0660(17) Uani 1 1 d . . . . .
N2 N 0.4512(3) 0.2879(4) 0.1664(3) 0.0642(16) Uani 1 1 d . . . . .
H2 H 0.413868 0.293160 0.165971 0.077 Uiso 1 1 calc R . . . .
N3 N 0.5824(3) 0.1747(4) 0.2699(3) 0.0721(17) Uani 1 1 d . . . . .
N4 N 0.5390(4) 0.1011(4) 0.3312(3) 0.0755(17) Uani 1 1 d . . . . .
N5 N 0.3880(3) 0.4160(4) 0.0885(2) 0.0664(16) Uani 1 1 d . . . . .
N6 N 0.2940(3) 0.4950(4) 0.1036(3) 0.0834(19) Uani 1 1 d . . . . .
N11 N 0.3914(3) 0.4413(4) 0.1983(2) 0.0622(15) Uani 1 1 d . . . . .
H11 H 0.394225 0.425997 0.166981 0.075 Uiso 1 1 calc R . . . .
N12 N 0.4257(3) 0.5014(3) 0.2314(2) 0.0582(14) Uani 1 1 d . . . . .
N13 N 0.3250(3) 0.2863(4) 0.1573(3) 0.0713(17) Uani 1 1 d . . . . .
N14 N 0.3580(4) 0.1896(5) 0.0878(3) 0.097(2) Uani 1 1 d . . . . .
N15 N 0.4797(3) 0.6101(4) 0.3004(2) 0.0675(16) Uani 1 1 d . . . . .
N16 N 0.5400(3) 0.6878(4) 0.2549(3) 0.0700(16) Uani 1 1 d . . . . .
N21 N 0.5534(3) 0.5117(4) 0.2486(3) 0.0641(15) Uani 1 1 d . . . . .
N22 N 0.5920(3) 0.4715(4) 0.2916(2) 0.0644(15) Uani 1 1 d . . . . .
N23 N 0.4888(3) 0.5768(4) 0.1619(2) 0.0629(16) Uani 1 1 d . . . . .
N24 N 0.4177(3) 0.6639(4) 0.1903(3) 0.0652(15) Uani 1 1 d . . . . .
N25 N 0.6676(3) 0.3403(4) 0.3568(3) 0.0815(18) Uani 1 1 d . . . . .
N26 N 0.6328(4) 0.2584(6) 0.4285(4) 0.120(3) Uani 1 1 d . . . . .
N31 N 0.5411(3) 0.3309(4) 0.3439(3) 0.0678(16) Uani 1 1 d . . . . .
N32 N 0.5018(3) 0.2716(4) 0.3149(2) 0.0662(16) Uani 1 1 d . . . . .
N33 N 0.5908(3) 0.4869(5) 0.4013(2) 0.0767(17) Uani 1 1 d . . . . .
N35 N 0.4235(3) 0.1671(4) 0.2675(3) 0.0649(15) Uani 1 1 d . . . . .
N36 N 0.4742(4) 0.0776(4) 0.2190(3) 0.0754(17) Uani 1 1 d . . . . .
C1 C 0.5310(4) 0.3016(5) 0.1428(3) 0.074(2) Uani 1 1 d . . . . .
H1 H 0.557283 0.316981 0.123884 0.089 Uiso 1 1 calc R . . . .
C2 C 0.5460(4) 0.2564(5) 0.1917(3) 0.069(2) Uani 1 1 d . . . . .
C3 C 0.4705(4) 0.3191(4) 0.1279(3) 0.0654(19) Uani 1 1 d . . . . .
C4 C 0.5986(4) 0.2150(5) 0.2311(4) 0.076(2) Uani 1 1 d . . . . .
C5 C 0.6566(5) 0.2122(6) 0.2305(4) 0.085(2) Uani 1 1 d . . . . .
H5 H 0.667193 0.243420 0.203905 0.102 Uiso 1 1 calc R . . . .
C6 C 0.6988(4) 0.1634(6) 0.2692(5) 0.100(3) Uani 1 1 d . . . . .
H6 H 0.738971 0.159001 0.269192 0.121 Uiso 1 1 calc R . . . .
C7 C 0.6830(5) 0.1210(6) 0.3079(4) 0.094(2) Uani 1 1 d . . . . .
H7 H 0.712315 0.087642 0.335243 0.112 Uiso 1 1 calc R . . . .
C8 C 0.6254(5) 0.1266(5) 0.3073(3) 0.078(2) Uani 1 1 d . . . . .
C9 C 0.5992(5) 0.0846(5) 0.3437(4) 0.088(3) Uani 1 1 d . . . . .
C10 C 0.6297(4) 0.0309(6) 0.3866(4) 0.097(3) Uani 1 1 d . . . . .
H10 H 0.671367 0.017884 0.394499 0.116 Uiso 1 1 calc R . . . .
C11 C 0.5994(6) -0.0036(6) 0.4176(4) 0.113(3) Uani 1 1 d . . . . .
H11A H 0.620498 -0.039956 0.447636 0.136 Uiso 1 1 calc R . . . .
C12 C 0.5405(6) 0.0132(7) 0.4062(4) 0.113(3) Uani 1 1 d . . . . .
H12 H 0.519410 -0.010669 0.427841 0.136 Uiso 1 1 calc R . . . .
C13 C 0.5105(4) 0.0671(5) 0.3615(4) 0.093(3) Uani 1 1 d . . . . .
H13 H 0.468619 0.079214 0.352806 0.112 Uiso 1 1 calc R . . . .
C14 C 0.4296(4) 0.3641(5) 0.0809(3) 0.073(2) Uani 1 1 d . . . . .
C15 C 0.4325(4) 0.3486(5) 0.0292(3) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.462744 0.311815 0.024596 0.092 Uiso 1 1 calc R . . . .
C16 C 0.3901(4) 0.3884(5) -0.0141(3) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.390214 0.378778 -0.049751 0.088 Uiso 1 1 calc R . . . .
C17 C 0.3479(4) 0.4414(5) -0.0066(3) 0.076(2) Uani 1 1 d . . . . .
H17 H 0.318993 0.469989 -0.036799 0.092 Uiso 1 1 calc R . . . .
C18 C 0.3474(4) 0.4535(5) 0.0453(3) 0.067(2) Uani 1 1 d . . . . .
C19 C 0.3016(4) 0.5079(5) 0.0568(3) 0.071(2) Uani 1 1 d . . . . .
C20 C 0.2662(4) 0.5647(6) 0.0191(3) 0.082(2) Uani 1 1 d . . . . .
H20 H 0.272952 0.573287 -0.014130 0.098 Uiso 1 1 calc R . . . .
C21 C 0.2211(4) 0.6094(6) 0.0289(4) 0.090(2) Uani 1 1 d . . . . .
H21 H 0.196324 0.648880 0.002465 0.108 Uiso 1 1 calc R . . . .
C22 C 0.2120(4) 0.5972(5) 0.0764(4) 0.090(3) Uani 1 1 d . . . . .
H22 H 0.180907 0.627429 0.084333 0.109 Uiso 1 1 calc R . . . .
C23 C 0.2495(4) 0.5390(6) 0.1127(4) 0.093(3) Uani 1 1 d . . . . .
H23 H 0.243512 0.529465 0.146190 0.112 Uiso 1 1 calc R . . . .
C31 C 0.3615(3) 0.4440(5) 0.2679(3) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.340821 0.432354 0.292307 0.079 Uiso 1 1 calc R . . . .
C32 C 0.3520(3) 0.4070(5) 0.2191(3) 0.068(2) Uani 1 1 d . . . . .
C33 C 0.4078(3) 0.5025(4) 0.2744(3) 0.0616(19) Uani 1 1 d . . . . .
C34 C 0.3089(4) 0.3395(5) 0.1894(3) 0.072(2) Uani 1 1 d . . . . .
C35 C 0.2529(4) 0.3360(6) 0.1952(3) 0.083(2) Uani 1 1 d . . . . .
H35 H 0.242864 0.375134 0.218706 0.100 Uiso 1 1 calc R . . . .
C36 C 0.2122(4) 0.2744(6) 0.1659(4) 0.088(2) Uani 1 1 d . . . . .
H36 H 0.173222 0.269712 0.168803 0.105 Uiso 1 1 calc R . . . .
C37 C 0.2287(4) 0.2204(5) 0.1327(3) 0.084(2) Uani 1 1 d . . . . .
H37 H 0.200551 0.177902 0.112247 0.100 Uiso 1 1 calc R . . . .
C38 C 0.2850(4) 0.2249(5) 0.1277(3) 0.072(2) Uani 1 1 d . . . . .
C39 C 0.3049(5) 0.1727(5) 0.0912(3) 0.080(2) Uani 1 1 d . . . . .
C40 C 0.2671(5) 0.1105(6) 0.0605(4) 0.096(3) Uani 1 1 d . . . . .
H40 H 0.228539 0.099661 0.063092 0.115 Uiso 1 1 calc R . . . .
C41 C 0.2873(5) 0.0643(6) 0.0255(4) 0.110(3) Uani 1 1 d . . . . .
H41 H 0.261866 0.020369 0.003437 0.132 Uiso 1 1 calc R . . . .
C42 C 0.3410(6) 0.0788(6) 0.0215(4) 0.106(3) Uani 1 1 d . . . . .
H42 H 0.354975 0.046058 -0.002381 0.127 Uiso 1 1 calc R . . . .
C43 C 0.3749(5) 0.1428(7) 0.0534(5) 0.117(3) Uani 1 1 d . . . . .
H43 H 0.413353 0.154919 0.050833 0.140 Uiso 1 1 calc R . . . .
C44 C 0.4390(3) 0.5643(5) 0.3155(3) 0.0628(19) Uani 1 1 d . . . . .
C45 C 0.4306(4) 0.5818(5) 0.3627(3) 0.074(2) Uani 1 1 d . . . . .
H45 H 0.402081 0.549326 0.373018 0.089 Uiso 1 1 calc R . . . .
C46 C 0.4638(4) 0.6471(6) 0.3957(3) 0.088(2) Uani 1 1 d . . . . .
H46 H 0.458215 0.660371 0.428977 0.106 Uiso 1 1 calc R . . . .
C47 C 0.5050(4) 0.6927(5) 0.3804(3) 0.083(2) Uani 1 1 d . . . . .
H47 H 0.529343 0.736308 0.403674 0.100 Uiso 1 1 calc R . . . .
C48 C 0.5109(3) 0.6753(5) 0.3317(3) 0.068(2) Uani 1 1 d . . . . .
C49 C 0.5481(4) 0.7173(5) 0.3058(3) 0.079(2) Uani 1 1 d . . . . .
C50 C 0.5875(4) 0.7837(6) 0.3274(4) 0.095(3) Uani 1 1 d . . . . .
H50 H 0.592524 0.804410 0.362825 0.114 Uiso 1 1 calc R . . . .
C51 C 0.6201(5) 0.8215(6) 0.2992(5) 0.114(3) Uani 1 1 d . . . . .
H51 H 0.648291 0.867041 0.314663 0.137 Uiso 1 1 calc R . . . .
C52 C 0.6105(5) 0.7913(7) 0.2481(4) 0.109(3) Uani 1 1 d . . . . .
H52 H 0.631384 0.817411 0.227007 0.131 Uiso 1 1 calc R . . . .
C53 C 0.5717(4) 0.7247(6) 0.2268(4) 0.086(2) Uani 1 1 d . . . . .
H53 H 0.566830 0.703604 0.191519 0.104 Uiso 1 1 calc R . . . .
C61 C 0.6249(4) 0.4458(5) 0.2249(3) 0.077(2) Uani 1 1 d . . . . .
H61 H 0.648601 0.426001 0.204445 0.092 Uiso 1 1 calc R . . . .
C62 C 0.5727(4) 0.4932(5) 0.2070(3) 0.068(2) Uani 1 1 d . . . . .
C63 C 0.6355(4) 0.4332(5) 0.2786(3) 0.072(2) Uani 1 1 d . . . . .
C64 C 0.5346(3) 0.5303(5) 0.1555(3) 0.0634(19) Uani 1 1 d . . . . .
C65 C 0.5386(4) 0.5212(5) 0.1044(3) 0.074(2) Uani 1 1 d . . . . .
H65 H 0.569989 0.487667 0.099155 0.088 Uiso 1 1 calc R . . . .
C66 C 0.4959(4) 0.5624(5) 0.0619(4) 0.082(2) Uani 1 1 d . . . . .
H66 H 0.497671 0.556592 0.026492 0.099 Uiso 1 1 calc R . . . .
C67 C 0.4515(4) 0.6107(5) 0.0682(3) 0.074(2) Uani 1 1 d . . . . .
H67 H 0.422470 0.639073 0.037991 0.089 Uiso 1 1 calc R . . . .
C68 C 0.4489(4) 0.6181(5) 0.1199(3) 0.067(2) Uani 1 1 d . . . . .
C69 C 0.4060(4) 0.6688(5) 0.1367(3) 0.069(2) Uani 1 1 d . . . . .
C70 C 0.3600(4) 0.7151(5) 0.1027(3) 0.079(2) Uani 1 1 d . . . . .
H70 H 0.353941 0.717648 0.065015 0.095 Uiso 1 1 calc R . . . .
C71 C 0.3216(4) 0.7589(6) 0.1227(4) 0.100(3) Uani 1 1 d . . . . .
H71 H 0.288439 0.791281 0.098852 0.120 Uiso 1 1 calc R . . . .
C72 C 0.3315(5) 0.7555(5) 0.1777(4) 0.094(3) Uani 1 1 d . . . . .
H72 H 0.305546 0.785117 0.192553 0.112 Uiso 1 1 calc R . . . .
C73 C 0.3799(4) 0.7080(5) 0.2100(4) 0.081(2) Uani 1 1 d . . . . .
H73 H 0.387498 0.705767 0.248042 0.097 Uiso 1 1 calc R . . . .
C74 C 0.6822(4) 0.3845(6) 0.3193(4) 0.081(2) Uani 1 1 d . . . . .
C75 C 0.7401(5) 0.3827(6) 0.3176(4) 0.101(3) Uani 1 1 d . . . . .
H75 H 0.748599 0.410449 0.288774 0.122 Uiso 1 1 calc R . . . .
C76 C 0.7861(5) 0.3397(7) 0.3588(5) 0.112(3) Uani 1 1 d . . . . .
H76 H 0.826806 0.340523 0.359798 0.135 Uiso 1 1 calc R . . . .
C77 C 0.7709(5) 0.2967(6) 0.3975(4) 0.104(3) Uani 1 1 d . . . . .
H77 H 0.801096 0.265520 0.425411 0.125 Uiso 1 1 calc R . . . .
C78 C 0.7124(5) 0.2981(6) 0.3961(4) 0.084(2) Uani 1 1 d . . . . .
C79 C 0.6914(5) 0.2524(6) 0.4356(4) 0.095(3) Uani 1 1 d . . . . .
C80 C 0.7306(4) 0.2075(6) 0.4790(4) 0.097(3) Uani 1 1 d . . . . .
H80 H 0.772577 0.204136 0.484457 0.117 Uiso 1 1 calc R . . . .
C81 C 0.7081(6) 0.1678(6) 0.5142(4) 0.110(3) Uani 1 1 d . . . . .
H81 H 0.734688 0.136133 0.544253 0.132 Uiso 1 1 calc R . . . .
C82 C 0.6484(6) 0.1728(6) 0.5069(4) 0.109(3) Uani 1 1 d . . . . .
H82 H 0.632494 0.145448 0.531432 0.130 Uiso 1 1 calc R . . . .
C83 C 0.6122(5) 0.2183(8) 0.4634(5) 0.133(4) Uani 1 1 d . . . . .
H83 H 0.570030 0.221766 0.457451 0.160 Uiso 1 1 calc R . . . .
C91 C 0.4609(4) 0.3390(5) 0.3691(3) 0.071(2) Uani 1 1 d . . . . .
H91 H 0.434115 0.354522 0.387468 0.085 Uiso 1 1 calc R . . . .
C92 C 0.5167(4) 0.3719(5) 0.3761(3) 0.072(2) Uani 1 1 d . . . . .
C93 C 0.4526(4) 0.2780(5) 0.3289(3) 0.067(2) Uani 1 1 d . . . . .
C94 C 0.5532(4) 0.4382(5) 0.4167(3) 0.075(2) Uani 1 1 d . . . . .
C95 C 0.5465(4) 0.4405(6) 0.4653(4) 0.100(3) Uani 1 1 d . . . . .
H95 H 0.520047 0.401702 0.474212 0.120 Uiso 1 1 calc R . . . .
C96 C 0.5806(5) 0.5031(7) 0.5023(4) 0.110(3) Uani 1 1 d . . . . .
H96 H 0.576003 0.510204 0.536553 0.132 Uiso 1 1 calc R . . . .
C97 C 0.6204(4) 0.5536(6) 0.4885(3) 0.094(3) Uani 1 1 d . . . . .
H97 H 0.645299 0.594456 0.513811 0.113 Uiso 1 1 calc R . . . .
C98 C 0.6244(4) 0.5450(5) 0.4380(3) 0.084(2) Uani 1 1 d . . . . .
C99A C 0.6681(4) 0.5946(6) 0.4201(4) 0.088(2) Uani 1 1 d . . . . .
C11A C 0.7343(6) 0.7106(8) 0.4315(5) 0.144(5) Uani 1 1 d . . . . .
H11B H 0.753573 0.761235 0.450732 0.173 Uiso 1 1 calc R . . . .
C12A C 0.7481(5) 0.6839(8) 0.3894(5) 0.130(4) Uani 1 1 d . . . . .
H12A H 0.775570 0.715246 0.377150 0.156 Uiso 1 1 calc R . . . .
N34A N 0.6823(4) 0.5661(5) 0.3793(4) 0.125(3) Uani 1 1 d . . . . .
C10B C 0.6945(6) 0.6687(7) 0.4477(4) 0.118(3) Uani 1 1 d . . . . .
H10B H 0.684411 0.689398 0.477538 0.142 Uiso 1 1 calc R . . . .
C104 C 0.4049(4) 0.2181(5) 0.3003(3) 0.0668(19) Uani 1 1 d . . . . .
C105 C 0.3492(4) 0.2089(5) 0.3049(3) 0.076(2) Uani 1 1 d . . . . .
H105 H 0.337234 0.245363 0.328544 0.091 Uiso 1 1 calc R . . . .
C106 C 0.3112(4) 0.1457(6) 0.2746(3) 0.083(2) Uani 1 1 d . . . . .
H106 H 0.271827 0.138913 0.276324 0.100 Uiso 1 1 calc R . . . .
C107 C 0.3301(4) 0.0914(5) 0.2411(3) 0.083(2) Uani 1 1 d . . . . .
H107 H 0.304133 0.046944 0.220291 0.099 Uiso 1 1 calc R . . . .
C108 C 0.3865(4) 0.1031(6) 0.2388(3) 0.076(2) Uani 1 1 d . . . . .
C109 C 0.4169(5) 0.0531(5) 0.2083(3) 0.081(2) Uani 1 1 d . . . . .
C110 C 0.3897(4) -0.0119(6) 0.1723(4) 0.095(3) Uani 1 1 d . . . . .
H110 H 0.348714 -0.028284 0.165375 0.114 Uiso 1 1 calc R . . . .
C111 C 0.4243(6) -0.0530(6) 0.1465(4) 0.109(3) Uani 1 1 d . . . . .
H111 H 0.407112 -0.098006 0.120864 0.131 Uiso 1 1 calc R . . . .
C112 C 0.4833(5) -0.0287(7) 0.1579(4) 0.108(3) Uani 1 1 d . . . . .
H112 H 0.507785 -0.056979 0.140881 0.129 Uiso 1 1 calc R . . . .
C113 C 0.5060(4) 0.0367(6) 0.1940(3) 0.086(2) Uani 1 1 d . . . . .
H113 H 0.546959 0.054034 0.201611 0.103 Uiso 1 1 calc R . . . .
B1 B 0.5412(6) 0.8009(8) 0.0826(5) 0.099(3) Uani 1 1 d . . . . .
F11 F 0.4910(3) 0.7989(3) 0.0948(3) 0.142(2) Uani 1 1 d . . . . .
F12 F 0.5271(5) 0.7991(6) 0.0294(3) 0.251(5) Uani 1 1 d . . . . .
F13 F 0.5793(2) 0.7319(3) 0.1063(2) 0.1152(16) Uani 1 1 d . . . . .
F14 F 0.5706(3) 0.8756(4) 0.1049(3) 0.165(3) Uani 1 1 d . . . . .
B2 B 0.7901(6) 0.9161(9) 0.3684(5) 0.103(4) Uani 1 1 d . . . . .
F21 F 0.7482(2) 0.9123(3) 0.39203(19) 0.1107(16) Uani 1 1 d . . . . .
F22 F 0.8405(4) 0.8746(5) 0.3974(4) 0.208(4) Uani 1 1 d . . . . .
F23 F 0.7676(4) 0.8770(5) 0.3193(3) 0.204(4) Uani 1 1 d . . . . .
F24 F 0.8073(2) 0.9977(4) 0.3639(2) 0.1181(17) Uani 1 1 d . . . . .
B3 B 0.2146(5) 0.9297(7) 0.1315(4) 0.076(3) Uani 1 1 d . . . . .
F31 F 0.1673(3) 0.8773(4) 0.1172(2) 0.144(2) Uani 1 1 d . . . . .
F32 F 0.2514(2) 0.9132(3) 0.18403(19) 0.0966(14) Uani 1 1 d . . . . .
F33 F 0.2458(2) 0.9249(3) 0.09742(18) 0.0941(14) Uani 1 1 d . . . . .
F34 F 0.1940(2) 1.0137(4) 0.1313(2) 0.1195(18) Uani 1 1 d . . . . .
B0AA B 0.5529(6) 0.8029(9) 0.5144(5) 0.102(4) Uani 1 1 d . . . . .
F5 F 0.4976(5) 0.8480(7) 0.4798(4) 0.237(4) Uani 1 1 d . . . . .
F6 F 0.5270(4) 0.7294(4) 0.5110(2) 0.166(3) Uani 1 1 d . . . . .
F1 F 0.5705(3) 0.8403(4) 0.5611(2) 0.155(3) Uani 1 1 d . . . . .
F2 F 0.5866(3) 0.8143(4) 0.4834(2) 0.152(2) Uani 1 1 d . . . . .
C0AA C 0.7216(6) 0.6115(9) 0.3653(5) 0.151(5) Uani 1 1 d . . . . .
H0AA H 0.731874 0.590703 0.335591 0.181 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6093(6) 0.4110(9) 0.3605(5) 0.075(7) Uani 0.082(4) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.939(6) . ?
Fe1 N3 1.861(6) . ?
Fe1 N4 1.947(6) . ?
Fe1 N32 1.938(6) . ?
Fe1 N35 1.866(6) . ?
Fe1 N36 1.925(7) . ?
Fe2 N12 1.944(5) . ?
Fe2 N15 1.877(5) . ?
Fe2 N16 1.939(6) . ?
Fe2 N21 1.944(6) . ?
Fe2 N23 1.877(5) . ?
Fe2 N24 1.928(6) . ?
N1 N2 1.328(7) . ?
N1 C2 1.362(9) . ?
N2 H2 0.8800 . ?
N2 C3 1.335(8) . ?
N3 C4 1.355(10) . ?
N3 C8 1.352(10) . ?
N4 C9 1.360(10) . ?
N4 C13 1.316(10) . ?
N5 C14 1.333(9) . ?
N5 C18 1.329(8) . ?
N6 C19 1.319(9) . ?
N6 C23 1.337(10) . ?
N11 H11 0.8800 . ?
N11 N12 1.327(7) . ?
N11 C32 1.341(8) . ?
N12 C33 1.339(8) . ?
N13 C34 1.321(9) . ?
N13 C38 1.365(9) . ?
N14 C39 1.310(10) . ?
N14 C43 1.321(11) . ?
N15 C44 1.357(8) . ?
N15 C48 1.338(8) . ?
N16 C49 1.357(9) . ?
N16 C53 1.347(9) . ?
N21 N22 1.326(7) . ?
N21 C62 1.354(8) . ?
N22 C63 1.325(9) . ?
N22 Fe3 1.944(13) . ?
N23 C64 1.353(8) . ?
N23 C68 1.330(9) . ?
N24 C69 1.337(9) . ?
N24 C73 1.358(9) . ?
N25 C74 1.336(10) . ?
N25 C78 1.352(10) . ?
N25 Fe3 1.781(15) . ?
N26 C79 1.331(12) . ?
N26 C83 1.329(12) . ?
N31 N32 1.330(8) . ?
N31 C92 1.335(9) . ?
N31 Fe3 1.946(15) . ?
N32 C93 1.340(9) . ?
N33 C94 1.326(9) . ?
N33 C98 1.346(9) . ?
N33 Fe3 1.739(14) . ?
N35 C104 1.347(9) . ?
N35 C108 1.352(9) . ?
N36 C109 1.330(10) . ?
N36 C113 1.319(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(10) . ?
C1 C3 1.365(10) . ?
C2 C4 1.452(11) . ?
C3 C14 1.445(11) . ?
C4 C5 1.373(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(11) . ?
C8 C9 1.460(12) . ?
C9 C10 1.375(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(13) . ?
C11 H11A 0.9500 . ?
C11 C12 1.338(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.350(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(10) . ?
C18 C19 1.475(10) . ?
C19 C20 1.360(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.362(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.353(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.346(10) . ?
C31 C33 1.375(9) . ?
C32 C34 1.465(10) . ?
C33 C44 1.428(9) . ?
C34 C35 1.381(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.355(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(10) . ?
C38 C39 1.448(11) . ?
C39 C40 1.359(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.371(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.326(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.352(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.350(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.367(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.360(10) . ?
C48 C49 1.440(11) . ?
C49 C50 1.361(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.370(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.360(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.353(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.362(10) . ?
C61 C63 1.358(10) . ?
C62 C64 1.448(10) . ?
C63 C74 1.441(11) . ?
C63 Fe3 2.462(15) . ?
C64 C65 1.385(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.365(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.339(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(9) . ?
C68 C69 1.463(10) . ?
C69 C70 1.339(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.370(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.380(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.366(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(11) . ?
C74 Fe3 2.367(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.396(13) . ?
C76 H76 0.9500 . ?
C76 C77 1.361(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.368(12) . ?
C78 C79 1.473(12) . ?
C79 C80 1.372(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.359(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.353(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.354(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.359(10) . ?
C91 C93 1.371(10) . ?
C92 C94 1.504(11) . ?
C92 Fe3 2.431(16) . ?
C93 C104 1.440(10) . ?
C94 C95 1.340(10) . ?
C94 Fe3 2.340(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.399(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.360(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.370(11) . ?
C98 C99A 1.484(12) . ?
C99A N34A 1.306(10) . ?
C99A C10B 1.373(12) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.322(13) . ?
C11A C10B 1.326(13) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.322(13) . ?
N34A C0AA 1.311(12) . ?
C10B H10B 0.9500 . ?
C104 C105 1.367(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.368(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.394(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.362(11) . ?
C108 C109 1.468(11) . ?
C109 C110 1.368(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.384(12) . ?
C111 H111 0.9500 . ?
C111 C112 1.365(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.354(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.331(12) . ?
B1 F12 1.316(12) . ?
B1 F13 1.386(13) . ?
B1 F14 1.359(12) . ?
B2 F21 1.339(13) . ?
B2 F22 1.325(14) . ?
B2 F23 1.348(12) . ?
B2 F24 1.335(12) . ?
B3 F31 1.317(10) . ?
B3 F32 1.368(10) . ?
B3 F33 1.346(9) . ?
B3 F34 1.376(11) . ?
B0AA F5 1.470(14) . ?
B0AA F6 1.271(13) . ?
B0AA F1 1.282(12) . ?
B0AA F2 1.334(11) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N4 159.8(3) . . ?
N3 Fe1 N1 79.1(3) . . ?
N3 Fe1 N4 80.7(3) . . ?
N3 Fe1 N32 102.7(3) . . ?
N3 Fe1 N35 175.9(3) . . ?
N3 Fe1 N36 97.5(3) . . ?
N32 Fe1 N1 94.6(2) . . ?
N32 Fe1 N4 89.9(2) . . ?
N35 Fe1 N1 104.4(3) . . ?
N35 Fe1 N4 95.8(3) . . ?
N35 Fe1 N32 79.3(3) . . ?
N35 Fe1 N36 80.6(3) . . ?
N36 Fe1 N1 89.1(3) . . ?
N36 Fe1 N4 93.5(3) . . ?
N36 Fe1 N32 159.8(3) . . ?
N15 Fe2 N12 80.2(3) . . ?
N15 Fe2 N16 80.4(3) . . ?
N15 Fe2 N21 102.0(3) . . ?
N15 Fe2 N23 177.0(3) . . ?
N15 Fe2 N24 97.4(3) . . ?
N16 Fe2 N12 160.5(3) . . ?
N16 Fe2 N21 89.6(2) . . ?
N21 Fe2 N12 95.8(2) . . ?
N23 Fe2 N12 101.8(2) . . ?
N23 Fe2 N16 97.6(3) . . ?
N23 Fe2 N21 80.1(3) . . ?
N23 Fe2 N24 80.4(3) . . ?
N24 Fe2 N12 88.3(2) . . ?
N24 Fe2 N16 92.9(2) . . ?
N24 Fe2 N21 160.5(3) . . ?
N2 N1 Fe1 136.5(6) . . ?
N2 N1 C2 105.8(6) . . ?
C2 N1 Fe1 117.2(6) . . ?
N1 N2 H2 124.3 . . ?
N1 N2 C3 111.3(6) . . ?
C3 N2 H2 124.3 . . ?
C4 N3 Fe1 121.7(6) . . ?
C8 N3 Fe1 120.7(6) . . ?
C8 N3 C4 117.2(7) . . ?
C9 N4 Fe1 114.9(6) . . ?
C13 N4 Fe1 125.8(6) . . ?
C13 N4 C9 119.4(7) . . ?
C18 N5 C14 118.4(6) . . ?
C19 N6 C23 117.8(7) . . ?
N12 N11 H11 124.6 . . ?
N12 N11 C32 110.8(5) . . ?
C32 N11 H11 124.6 . . ?
N11 N12 Fe2 139.2(5) . . ?
N11 N12 C33 105.1(5) . . ?
C33 N12 Fe2 115.3(5) . . ?
C34 N13 C38 119.7(7) . . ?
C39 N14 C43 117.7(8) . . ?
C44 N15 Fe2 119.2(5) . . ?
C48 N15 Fe2 120.5(5) . . ?
C48 N15 C44 119.9(6) . . ?
C49 N16 Fe2 114.4(5) . . ?
C53 N16 Fe2 126.4(6) . . ?
C53 N16 C49 119.1(7) . . ?
N22 N21 Fe2 138.6(5) . . ?
N22 N21 C62 105.4(6) . . ?
C62 N21 Fe2 115.8(6) . . ?
N21 N22 Fe3 150.5(6) . . ?
C63 N22 N21 110.2(6) . . ?
C63 N22 Fe3 95.9(6) . . ?
C64 N23 Fe2 119.9(5) . . ?
C68 N23 Fe2 119.3(5) . . ?
C68 N23 C64 120.6(6) . . ?
C69 N24 Fe2 116.5(5) . . ?
C69 N24 C73 117.0(7) . . ?
C73 N24 Fe2 126.4(6) . . ?
C74 N25 C78 118.2(8) . . ?
C74 N25 Fe3 97.8(7) . . ?
C78 N25 Fe3 131.1(7) . . ?
C83 N26 C79 119.1(9) . . ?
N32 N31 C92 108.5(6) . . ?
N32 N31 Fe3 155.9(7) . . ?
C92 N31 Fe3 93.8(7) . . ?
N31 N32 Fe1 136.8(6) . . ?
N31 N32 C93 106.6(6) . . ?
C93 N32 Fe1 116.0(6) . . ?
C94 N33 C98 116.4(7) . . ?
C94 N33 Fe3 98.6(7) . . ?
C98 N33 Fe3 132.2(8) . . ?
C104 N35 Fe1 120.8(6) . . ?
C104 N35 C108 119.1(7) . . ?
C108 N35 Fe1 119.7(6) . . ?
C109 N36 Fe1 116.6(6) . . ?
C113 N36 Fe1 125.0(6) . . ?
C113 N36 C109 118.3(7) . . ?
C2 C1 H1 127.5 . . ?
C3 C1 H1 127.5 . . ?
C3 C1 C2 105.1(7) . . ?
N1 C2 C1 109.5(7) . . ?
N1 C2 C4 111.8(7) . . ?
C1 C2 C4 138.7(8) . . ?
N2 C3 C1 108.3(7) . . ?
N2 C3 C14 121.1(8) . . ?
C1 C3 C14 130.6(8) . . ?
N3 C4 C2 109.8(7) . . ?
N3 C4 C5 122.7(8) . . ?
C5 C4 C2 127.4(9) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(8) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(8) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.7(8) . . ?
C8 C7 H7 120.1 . . ?
N3 C8 C7 122.2(8) . . ?
N3 C8 C9 109.7(8) . . ?
C7 C8 C9 128.1(9) . . ?
N4 C9 C8 113.9(8) . . ?
N4 C9 C10 120.5(9) . . ?
C10 C9 C8 125.6(10) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(9) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 C10 120.8(9) . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.3(9) . . ?
C13 C12 H12 120.9 . . ?
N4 C13 C12 121.7(9) . . ?
N4 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
N5 C14 C3 117.4(7) . . ?
N5 C14 C15 122.5(7) . . ?
C15 C14 C3 120.0(8) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 C14 117.3(7) . . ?
C16 C15 H15 121.4 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
N5 C18 C17 121.9(7) . . ?
N5 C18 C19 115.4(7) . . ?
C17 C18 C19 122.7(8) . . ?
N6 C19 C18 117.1(7) . . ?
N6 C19 C20 121.5(8) . . ?
C20 C19 C18 121.3(8) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(8) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(8) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 121.4 . . ?
C21 C22 C23 117.1(8) . . ?
C23 C22 H22 121.4 . . ?
N6 C23 C22 123.8(8) . . ?
N6 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C32 C31 H31 127.7 . . ?
C32 C31 C33 104.7(6) . . ?
C33 C31 H31 127.7 . . ?
N11 C32 C31 108.4(6) . . ?
N11 C32 C34 120.7(7) . . ?
C31 C32 C34 130.9(8) . . ?
N12 C33 C31 111.0(6) . . ?
N12 C33 C44 114.4(6) . . ?
C31 C33 C44 134.6(7) . . ?
N13 C34 C32 118.4(7) . . ?
N13 C34 C35 123.1(8) . . ?
C35 C34 C32 118.5(8) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 C34 118.1(8) . . ?
C36 C35 H35 120.9 . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.6(8) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 118.8 . . ?
C36 C37 C38 122.4(8) . . ?
C38 C37 H37 118.8 . . ?
N13 C38 C37 118.1(8) . . ?
N13 C38 C39 116.1(8) . . ?
C37 C38 C39 125.7(8) . . ?
N14 C39 C38 118.5(8) . . ?
N14 C39 C40 122.6(8) . . ?
C40 C39 C38 118.9(9) . . ?
C39 C40 H40 121.6 . . ?
C39 C40 C41 116.9(9) . . ?
C41 C40 H40 121.6 . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.1(9) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 H42 121.8 . . ?
C41 C42 C43 116.4(9) . . ?
C43 C42 H42 121.8 . . ?
N14 C43 C42 124.2(9) . . ?
N14 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
N15 C44 C33 110.6(6) . . ?
C45 C44 N15 120.9(7) . . ?
C45 C44 C33 128.5(7) . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.3(7) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.5(7) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.7(7) . . ?
C48 C47 H47 120.2 . . ?
N15 C48 C47 120.5(7) . . ?
N15 C48 C49 109.7(7) . . ?
C47 C48 C49 129.8(8) . . ?
N16 C49 C48 114.8(7) . . ?
N16 C49 C50 119.9(7) . . ?
C50 C49 C48 125.3(8) . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.4(8) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 121.3 . . ?
C52 C51 C50 117.3(9) . . ?
C52 C51 H51 121.3 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(8) . . ?
C53 C52 H52 119.4 . . ?
N16 C53 C52 121.1(8) . . ?
N16 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C62 C61 H61 127.9 . . ?
C63 C61 H61 127.9 . . ?
C63 C61 C62 104.2(7) . . ?
N21 C62 C61 110.7(7) . . ?
N21 C62 C64 113.4(7) . . ?
C61 C62 C64 135.9(7) . . ?
N22 C63 C61 109.4(7) . . ?
N22 C63 C74 119.7(8) . . ?
N22 C63 Fe3 51.8(5) . . ?
C61 C63 C74 130.9(9) . . ?
C61 C63 Fe3 156.6(7) . . ?
C74 C63 Fe3 69.1(6) . . ?
N23 C64 C62 110.5(6) . . ?
N23 C64 C65 120.3(7) . . ?
C65 C64 C62 129.2(7) . . ?
C64 C65 H65 121.3 . . ?
C66 C65 C64 117.5(7) . . ?
C66 C65 H65 121.3 . . ?
C65 C66 H66 118.7 . . ?
C67 C66 C65 122.5(8) . . ?
C67 C66 H66 118.7 . . ?
C66 C67 H67 120.8 . . ?
C66 C67 C68 118.3(7) . . ?
C68 C67 H67 120.8 . . ?
N23 C68 C67 120.7(7) . . ?
N23 C68 C69 111.3(7) . . ?
C67 C68 C69 128.0(8) . . ?
N24 C69 C68 112.4(7) . . ?
N24 C69 C70 123.3(7) . . ?
C70 C69 C68 124.3(8) . . ?
C69 C70 H70 120.2 . . ?
C69 C70 C71 119.5(8) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 120.3 . . ?
C70 C71 C72 119.4(8) . . ?
C72 C71 H71 120.3 . . ?
C71 C72 H72 121.1 . . ?
C73 C72 C71 117.8(8) . . ?
C73 C72 H72 121.1 . . ?
N24 C73 C72 123.0(8) . . ?
N24 C73 H73 118.5 . . ?
C72 C73 H73 118.5 . . ?
N25 C74 C63 118.8(8) . . ?
N25 C74 C75 121.8(9) . . ?
N25 C74 Fe3 48.2(5) . . ?
C63 C74 Fe3 76.3(6) . . ?
C75 C74 C63 119.4(9) . . ?
C75 C74 Fe3 154.5(7) . . ?
C74 C75 H75 120.3 . . ?
C74 C75 C76 119.3(9) . . ?
C76 C75 H75 120.3 . . ?
C75 C76 H76 120.9 . . ?
C77 C76 C75 118.1(10) . . ?
C77 C76 H76 120.9 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.1(10) . . ?
C78 C77 H77 119.9 . . ?
N25 C78 C77 122.3(9) . . ?
N25 C78 C79 113.7(9) . . ?
C77 C78 C79 124.1(9) . . ?
N26 C79 C78 117.3(9) . . ?
N26 C79 C80 120.6(10) . . ?
C80 C79 C78 122.0(11) . . ?
C79 C80 H80 120.6 . . ?
C81 C80 C79 118.8(10) . . ?
C81 C80 H80 120.6 . . ?
C80 C81 H81 119.5 . . ?
C82 C81 C80 120.9(10) . . ?
C82 C81 H81 119.5 . . ?
C81 C82 H82 121.3 . . ?
C81 C82 C83 117.5(10) . . ?
C83 C82 H82 121.3 . . ?
N26 C83 C82 123.1(11) . . ?
N26 C83 H83 118.5 . . ?
C82 C83 H83 118.5 . . ?
C92 C91 H91 128.5 . . ?
C92 C91 C93 103.0(7) . . ?
C93 C91 H91 128.5 . . ?
N31 C92 C91 110.6(7) . . ?
N31 C92 C94 120.1(8) . . ?
N31 C92 Fe3 53.0(5) . . ?
C91 C92 C94 129.0(8) . . ?
C91 C92 Fe3 162.1(7) . . ?
C94 C92 Fe3 68.4(6) . . ?
N32 C93 C91 111.2(7) . . ?
N32 C93 C104 113.5(7) . . ?
C91 C93 C104 135.3(9) . . ?
N33 C94 C92 116.1(7) . . ?
N33 C94 C95 126.2(8) . . ?
N33 C94 Fe3 47.3(5) . . ?
C92 C94 Fe3 74.9(6) . . ?
C95 C94 C92 117.7(8) . . ?
C95 C94 Fe3 152.5(7) . . ?
C94 C95 H95 121.7 . . ?
C94 C95 C96 116.6(8) . . ?
C96 C95 H95 121.7 . . ?
C95 C96 H96 120.4 . . ?
C97 C96 C95 119.1(8) . . ?
C97 C96 H96 120.4 . . ?
C96 C97 H97 120.2 . . ?
C96 C97 C98 119.5(8) . . ?
C98 C97 H97 120.2 . . ?
N33 C98 C97 122.1(8) . . ?
N33 C98 C99A 114.4(8) . . ?
C97 C98 C99A 123.4(9) . . ?
N34A C99A C98 119.7(9) . . ?
N34A C99A C10B 120.8(8) . . ?
C10B C99A C98 119.5(10) . . ?
C12A C11A H11B 119.0 . . ?
C12A C11A C10B 121.9(10) . . ?
C10B C11A H11B 119.0 . . ?
C11A C12A H12A 121.7 . . ?
C11A C12A C0AA 116.6(10) . . ?
C0AA C12A H12A 121.7 . . ?
C99A N34A C0AA 117.6(8) . . ?
C99A C10B H10B 120.9 . . ?
C11A C10B C99A 118.1(9) . . ?
C11A C10B H10B 120.9 . . ?
N35 C104 C93 109.6(7) . . ?
N35 C104 C105 122.4(7) . . ?
C105 C104 C93 128.0(8) . . ?
C104 C105 H105 120.9 . . ?
C104 C105 C106 118.2(7) . . ?
C106 C105 H105 120.9 . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120.1(8) . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.6 . . ?
C108 C107 C106 118.9(8) . . ?
C108 C107 H107 120.6 . . ?
N35 C108 C107 121.2(7) . . ?
N35 C108 C109 109.9(8) . . ?
C107 C108 C109 128.9(9) . . ?
N36 C109 C108 113.1(8) . . ?
N36 C109 C110 123.0(8) . . ?
C110 C109 C108 123.9(10) . . ?
C109 C110 H110 121.4 . . ?
C109 C110 C111 117.2(9) . . ?
C111 C110 H110 121.4 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.0(9) . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.8 . . ?
C113 C112 C111 118.4(9) . . ?
C113 C112 H112 120.8 . . ?
N36 C113 C112 123.2(8) . . ?
N36 C113 H113 118.4 . . ?
C112 C113 H113 118.4 . . ?
F11 B1 F13 111.3(9) . . ?
F11 B1 F14 106.1(9) . . ?
F12 B1 F11 110.1(12) . . ?
F12 B1 F13 109.8(9) . . ?
F12 B1 F14 111.9(10) . . ?
F14 B1 F13 107.5(10) . . ?
F21 B2 F23 108.6(10) . . ?
F22 B2 F21 111.8(10) . . ?
F22 B2 F23 107.7(12) . . ?
F22 B2 F24 105.3(10) . . ?
F24 B2 F21 112.2(11) . . ?
F24 B2 F23 111.2(10) . . ?
F31 B3 F32 110.2(7) . . ?
F31 B3 F33 112.5(8) . . ?
F31 B3 F34 108.0(8) . . ?
F32 B3 F34 105.9(8) . . ?
F33 B3 F32 111.1(8) . . ?
F33 B3 F34 108.9(7) . . ?
F6 B0AA F5 94.4(10) . . ?
F6 B0AA F1 116.7(10) . . ?
F6 B0AA F2 116.6(11) . . ?
F1 B0AA F5 107.3(11) . . ?
F1 B0AA F2 117.6(10) . . ?
F2 B0AA F5 98.6(10) . . ?
C12A C0AA H0AA 117.5 . . ?
N34A C0AA C12A 124.9(10) . . ?
N34A C0AA H0AA 117.5 . . ?
N22 Fe3 N31 102.1(6) . . ?
N25 Fe3 N22 98.6(6) . . ?
N25 Fe3 N31 101.2(7) . . ?
N33 Fe3 N22 103.8(7) . . ?
N33 Fe3 N25 144.0(9) . . ?
N33 Fe3 N31 101.2(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -170.0(5) . . . . ?
Fe1 N1 C2 C1 172.8(4) . . . . ?
Fe1 N1 C2 C4 -6.2(8) . . . . ?
Fe1 N3 C4 C2 1.1(8) . . . . ?
Fe1 N3 C4 C5 -176.8(6) . . . . ?
Fe1 N3 C8 C7 176.0(6) . . . . ?
Fe1 N3 C8 C9 -3.6(8) . . . . ?
Fe1 N4 C9 C8 0.7(8) . . . . ?
Fe1 N4 C9 C10 -177.7(6) . . . . ?
Fe1 N4 C13 C12 178.9(6) . . . . ?
Fe1 N32 C93 C91 170.0(4) . . . . ?
Fe1 N32 C93 C104 -7.9(8) . . . . ?
Fe1 N35 C104 C93 4.2(7) . . . . ?
Fe1 N35 C104 C105 -174.0(5) . . . . ?
Fe1 N35 C108 C107 174.9(5) . . . . ?
Fe1 N35 C108 C109 -4.4(8) . . . . ?
Fe1 N36 C109 C108 -3.4(9) . . . . ?
Fe1 N36 C109 C110 176.5(6) . . . . ?
Fe1 N36 C113 C112 -176.5(7) . . . . ?
Fe2 N12 C33 C31 173.3(5) . . . . ?
Fe2 N12 C33 C44 -5.1(7) . . . . ?
Fe2 N15 C44 C33 3.3(7) . . . . ?
Fe2 N15 C44 C45 -174.4(5) . . . . ?
Fe2 N15 C48 C47 176.5(5) . . . . ?
Fe2 N15 C48 C49 -4.1(8) . . . . ?
Fe2 N16 C49 C48 -4.4(9) . . . . ?
Fe2 N16 C49 C50 178.0(6) . . . . ?
Fe2 N16 C53 C52 -178.2(7) . . . . ?
Fe2 N21 N22 C63 -172.2(5) . . . . ?
Fe2 N21 N22 Fe3 37.3(16) . . . . ?
Fe2 N21 C62 C61 173.2(5) . . . . ?
Fe2 N21 C62 C64 -5.0(7) . . . . ?
Fe2 N23 C64 C62 3.2(7) . . . . ?
Fe2 N23 C64 C65 -178.9(5) . . . . ?
Fe2 N23 C68 C67 178.9(5) . . . . ?
Fe2 N23 C68 C69 -0.7(7) . . . . ?
Fe2 N24 C69 C68 -1.9(7) . . . . ?
Fe2 N24 C69 C70 177.9(6) . . . . ?
Fe2 N24 C73 C72 -176.6(6) . . . . ?
N1 Fe1 N3 C4 -3.5(5) . . . . ?
N1 Fe1 N3 C8 -176.7(6) . . . . ?
N1 Fe1 N35 C104 -98.7(5) . . . . ?
N1 Fe1 N35 C108 88.8(5) . . . . ?
N1 N2 C3 C1 -2.0(8) . . . . ?
N1 N2 C3 C14 179.0(6) . . . . ?
N1 C2 C4 N3 3.3(8) . . . . ?
N1 C2 C4 C5 -178.9(7) . . . . ?
N2 N1 C2 C1 -0.9(7) . . . . ?
N2 N1 C2 C4 -179.9(5) . . . . ?
N2 C3 C14 N5 37.5(10) . . . . ?
N2 C3 C14 C15 -138.9(7) . . . . ?
N3 C4 C5 C6 3.0(12) . . . . ?
N3 C8 C9 N4 1.6(9) . . . . ?
N3 C8 C9 C10 180.0(7) . . . . ?
N4 Fe1 N3 C4 176.5(6) . . . . ?
N4 Fe1 N3 C8 3.2(5) . . . . ?
N4 Fe1 N35 C104 82.1(5) . . . . ?
N4 Fe1 N35 C108 -90.4(5) . . . . ?
N4 C9 C10 C11 -2.1(13) . . . . ?
N5 C14 C15 C16 -0.6(11) . . . . ?
N5 C18 C19 N6 -18.9(9) . . . . ?
N5 C18 C19 C20 165.3(7) . . . . ?
N6 C19 C20 C21 -0.7(12) . . . . ?
N11 N12 C33 C31 -1.1(7) . . . . ?
N11 N12 C33 C44 -179.4(5) . . . . ?
N11 C32 C34 N13 29.9(10) . . . . ?
N11 C32 C34 C35 -148.3(7) . . . . ?
N12 Fe2 N15 C44 -4.7(5) . . . . ?
N12 Fe2 N15 C48 -177.1(6) . . . . ?
N12 Fe2 N23 C64 -98.6(5) . . . . ?
N12 Fe2 N23 C68 85.9(5) . . . . ?
N12 N11 C32 C31 -1.5(8) . . . . ?
N12 N11 C32 C34 179.5(6) . . . . ?
N12 C33 C44 N15 1.3(8) . . . . ?
N12 C33 C44 C45 178.8(7) . . . . ?
N13 C34 C35 C36 -0.1(11) . . . . ?
N13 C38 C39 N14 -2.3(11) . . . . ?
N13 C38 C39 C40 -179.8(7) . . . . ?
N14 C39 C40 C41 1.0(13) . . . . ?
N15 C44 C45 C46 0.1(11) . . . . ?
N15 C48 C49 N16 5.3(9) . . . . ?
N15 C48 C49 C50 -177.2(8) . . . . ?
N16 Fe2 N15 C44 173.9(5) . . . . ?
N16 Fe2 N15 C48 1.5(5) . . . . ?
N16 Fe2 N23 C64 83.5(5) . . . . ?
N16 Fe2 N23 C68 -91.9(5) . . . . ?
N16 C49 C50 C51 -0.8(13) . . . . ?
N21 Fe2 N15 C44 -98.6(5) . . . . ?
N21 Fe2 N15 C48 89.0(5) . . . . ?
N21 Fe2 N23 C64 -4.7(5) . . . . ?
N21 Fe2 N23 C68 179.8(5) . . . . ?
N21 N22 C63 C61 -1.8(8) . . . . ?
N21 N22 C63 C74 -179.2(6) . . . . ?
N21 N22 C63 Fe3 -165.9(7) . . . . ?
N21 C62 C64 N23 1.3(8) . . . . ?
N21 C62 C64 C65 -176.3(7) . . . . ?
N22 N21 C62 C61 -3.3(8) . . . . ?
N22 N21 C62 C64 178.5(6) . . . . ?
N22 C63 C74 N25 34.8(10) . . . . ?
N22 C63 C74 C75 -147.1(8) . . . . ?
N22 C63 C74 Fe3 11.2(7) . . . . ?
N23 C64 C65 C66 1.5(10) . . . . ?
N23 C68 C69 N24 1.6(8) . . . . ?
N23 C68 C69 C70 -178.2(7) . . . . ?
N24 Fe2 N15 C44 82.2(5) . . . . ?
N24 Fe2 N15 C48 -90.2(5) . . . . ?
N24 Fe2 N23 C64 175.2(5) . . . . ?
N24 Fe2 N23 C68 -0.3(5) . . . . ?
N24 C69 C70 C71 -1.3(12) . . . . ?
N25 C74 C75 C76 -5.6(12) . . . . ?
N25 C78 C79 N26 -0.7(11) . . . . ?
N25 C78 C79 C80 -178.6(7) . . . . ?
N26 C79 C80 C81 1.2(13) . . . . ?
N31 N32 C93 C91 -2.7(8) . . . . ?
N31 N32 C93 C104 179.4(5) . . . . ?
N31 C92 C94 N33 35.7(10) . . . . ?
N31 C92 C94 C95 -141.9(8) . . . . ?
N31 C92 C94 Fe3 11.8(7) . . . . ?
N32 Fe1 N3 C4 -95.8(6) . . . . ?
N32 Fe1 N3 C8 91.0(6) . . . . ?
N32 Fe1 N35 C104 -6.7(5) . . . . ?
N32 Fe1 N35 C108 -179.2(5) . . . . ?
N32 N31 C92 C91 0.9(8) . . . . ?
N32 N31 C92 C94 175.4(6) . . . . ?
N32 N31 C92 Fe3 -170.8(7) . . . . ?
N32 C93 C104 N35 2.6(8) . . . . ?
N32 C93 C104 C105 -179.3(7) . . . . ?
N33 C94 C95 C96 3.1(14) . . . . ?
N33 C98 C99A N34A -16.9(11) . . . . ?
N33 C98 C99A C10B 164.9(8) . . . . ?
N35 C104 C105 C106 -0.5(11) . . . . ?
N35 C108 C109 N36 4.8(9) . . . . ?
N35 C108 C109 C110 -175.1(7) . . . . ?
N36 Fe1 N3 C4 84.1(6) . . . . ?
N36 Fe1 N3 C8 -89.1(6) . . . . ?
N36 Fe1 N35 C104 174.7(5) . . . . ?
N36 Fe1 N35 C108 2.2(5) . . . . ?
N36 C109 C110 C111 -0.1(13) . . . . ?
C1 C2 C4 N3 -175.3(8) . . . . ?
C1 C2 C4 C5 2.5(15) . . . . ?
C1 C3 C14 N5 -141.2(8) . . . . ?
C1 C3 C14 C15 42.4(11) . . . . ?
C2 N1 N2 C3 1.8(7) . . . . ?
C2 C1 C3 N2 1.4(8) . . . . ?
C2 C1 C3 C14 -179.8(7) . . . . ?
C2 C4 C5 C6 -174.5(7) . . . . ?
C3 C1 C2 N1 -0.3(8) . . . . ?
C3 C1 C2 C4 178.3(8) . . . . ?
C3 C14 C15 C16 175.6(7) . . . . ?
C4 N3 C8 C7 2.5(11) . . . . ?
C4 N3 C8 C9 -177.1(6) . . . . ?
C4 C5 C6 C7 -1.7(13) . . . . ?
C5 C6 C7 C8 0.9(13) . . . . ?
C6 C7 C8 N3 -1.3(13) . . . . ?
C6 C7 C8 C9 178.2(8) . . . . ?
C7 C8 C9 N4 -177.9(8) . . . . ?
C7 C8 C9 C10 0.4(14) . . . . ?
C8 N3 C4 C2 174.5(6) . . . . ?
C8 N3 C4 C5 -3.4(10) . . . . ?
C8 C9 C10 C11 179.6(8) . . . . ?
C9 N4 C13 C12 -0.7(12) . . . . ?
C9 C10 C11 C12 1.1(15) . . . . ?
C10 C11 C12 C13 0.1(15) . . . . ?
C11 C12 C13 N4 -0.4(14) . . . . ?
C13 N4 C9 C8 -179.7(7) . . . . ?
C13 N4 C9 C10 1.9(11) . . . . ?
C14 N5 C18 C17 -1.1(10) . . . . ?
C14 N5 C18 C19 178.3(6) . . . . ?
C14 C15 C16 C17 0.9(11) . . . . ?
C15 C16 C17 C18 -1.3(11) . . . . ?
C16 C17 C18 N5 1.5(11) . . . . ?
C16 C17 C18 C19 -177.9(7) . . . . ?
C17 C18 C19 N6 160.5(7) . . . . ?
C17 C18 C19 C20 -15.3(11) . . . . ?
C18 N5 C14 C3 -175.6(6) . . . . ?
C18 N5 C14 C15 0.7(10) . . . . ?
C18 C19 C20 C21 174.9(7) . . . . ?
C19 N6 C23 C22 -0.7(12) . . . . ?
C19 C20 C21 C22 0.3(12) . . . . ?
C20 C21 C22 C23 -0.1(12) . . . . ?
C21 C22 C23 N6 0.3(13) . . . . ?
C23 N6 C19 C18 -174.9(7) . . . . ?
C23 N6 C19 C20 0.9(11) . . . . ?
C31 C32 C34 N13 -148.7(8) . . . . ?
C31 C32 C34 C35 33.1(12) . . . . ?
C31 C33 C44 N15 -176.5(8) . . . . ?
C31 C33 C44 C45 1.0(14) . . . . ?
C32 N11 N12 Fe2 -170.6(5) . . . . ?
C32 N11 N12 C33 1.6(7) . . . . ?
C32 C31 C33 N12 0.2(8) . . . . ?
C32 C31 C33 C44 178.1(8) . . . . ?
C32 C34 C35 C36 177.9(7) . . . . ?
C33 C31 C32 N11 0.8(8) . . . . ?
C33 C31 C32 C34 179.6(7) . . . . ?
C33 C44 C45 C46 -177.1(7) . . . . ?
C34 N13 C38 C37 -0.3(10) . . . . ?
C34 N13 C38 C39 176.6(6) . . . . ?
C34 C35 C36 C37 -0.2(12) . . . . ?
C35 C36 C37 C38 0.4(12) . . . . ?
C36 C37 C38 N13 -0.1(11) . . . . ?
C36 C37 C38 C39 -176.7(8) . . . . ?
C37 C38 C39 N14 174.3(8) . . . . ?
C37 C38 C39 C40 -3.2(12) . . . . ?
C38 N13 C34 C32 -177.7(6) . . . . ?
C38 N13 C34 C35 0.4(10) . . . . ?
C38 C39 C40 C41 178.4(8) . . . . ?
C39 N14 C43 C42 0.1(15) . . . . ?
C39 C40 C41 C42 0.0(14) . . . . ?
C40 C41 C42 C43 -0.9(15) . . . . ?
C41 C42 C43 N14 0.8(16) . . . . ?
C43 N14 C39 C38 -178.4(8) . . . . ?
C43 N14 C39 C40 -1.1(13) . . . . ?
C44 N15 C48 C47 4.2(10) . . . . ?
C44 N15 C48 C49 -176.4(6) . . . . ?
C44 C45 C46 C47 -0.5(12) . . . . ?
C45 C46 C47 C48 2.6(12) . . . . ?
C46 C47 C48 N15 -4.5(11) . . . . ?
C46 C47 C48 C49 176.3(8) . . . . ?
C47 C48 C49 N16 -175.4(7) . . . . ?
C47 C48 C49 C50 2.1(14) . . . . ?
C48 N15 C44 C33 175.7(6) . . . . ?
C48 N15 C44 C45 -2.0(10) . . . . ?
C48 C49 C50 C51 -178.2(9) . . . . ?
C49 N16 C53 C52 -1.3(12) . . . . ?
C49 C50 C51 C52 1.5(15) . . . . ?
C50 C51 C52 C53 -2.1(16) . . . . ?
C51 C52 C53 N16 2.0(15) . . . . ?
C53 N16 C49 C48 178.3(7) . . . . ?
C53 N16 C49 C50 0.7(11) . . . . ?
C61 C62 C64 N23 -176.3(8) . . . . ?
C61 C62 C64 C65 6.0(14) . . . . ?
C61 C63 C74 N25 -142.1(8) . . . . ?
C61 C63 C74 C75 36.0(12) . . . . ?
C61 C63 C74 Fe3 -165.6(9) . . . . ?
C62 N21 N22 C63 3.1(7) . . . . ?
C62 N21 N22 Fe3 -147.4(12) . . . . ?
C62 C61 C63 N22 -0.3(8) . . . . ?
C62 C61 C63 C74 176.8(8) . . . . ?
C62 C61 C63 Fe3 32.5(19) . . . . ?
C62 C64 C65 C66 178.9(7) . . . . ?
C63 C61 C62 N21 2.2(8) . . . . ?
C63 C61 C62 C64 179.9(8) . . . . ?
C63 C74 C75 C76 176.4(8) . . . . ?
C64 N23 C68 C67 3.5(10) . . . . ?
C64 N23 C68 C69 -176.1(6) . . . . ?
C64 C65 C66 C67 0.5(11) . . . . ?
C65 C66 C67 C68 -0.6(11) . . . . ?
C66 C67 C68 N23 -1.4(10) . . . . ?
C66 C67 C68 C69 178.0(7) . . . . ?
C67 C68 C69 N24 -177.9(6) . . . . ?
C67 C68 C69 C70 2.3(12) . . . . ?
C68 N23 C64 C62 178.6(6) . . . . ?
C68 N23 C64 C65 -3.5(10) . . . . ?
C68 C69 C70 C71 178.6(7) . . . . ?
C69 N24 C73 C72 0.4(10) . . . . ?
C69 C70 C71 C72 0.9(12) . . . . ?
C70 C71 C72 C73 0.1(13) . . . . ?
C71 C72 C73 N24 -0.8(12) . . . . ?
C73 N24 C69 C68 -179.2(6) . . . . ?
C73 N24 C69 C70 0.6(10) . . . . ?
C74 N25 C78 C77 -2.6(11) . . . . ?
C74 N25 C78 C79 179.3(7) . . . . ?
C74 N25 Fe3 N22 19.3(7) . . . . ?
C74 N25 Fe3 N31 123.5(6) . . . . ?
C74 N25 Fe3 N33 -108.9(14) . . . . ?
C74 C75 C76 C77 3.8(14) . . . . ?
C75 C76 C77 C78 -1.7(14) . . . . ?
C76 C77 C78 N25 1.0(13) . . . . ?
C76 C77 C78 C79 179.0(8) . . . . ?
C77 C78 C79 N26 -178.7(9) . . . . ?
C77 C78 C79 C80 3.3(13) . . . . ?
C78 N25 C74 C63 -177.1(7) . . . . ?
C78 N25 C74 C75 4.8(11) . . . . ?
C78 N25 C74 Fe3 -145.7(9) . . . . ?
C78 N25 Fe3 N22 158.1(8) . . . . ?
C78 N25 Fe3 N31 -97.7(10) . . . . ?
C78 N25 Fe3 N33 30(2) . . . . ?
C78 C79 C80 C81 179.1(8) . . . . ?
C79 N26 C83 C82 1.6(18) . . . . ?
C79 C80 C81 C82 -0.5(14) . . . . ?
C80 C81 C82 C83 0.3(15) . . . . ?
C81 C82 C83 N26 -0.8(17) . . . . ?
C83 N26 C79 C78 -179.8(9) . . . . ?
C83 N26 C79 C80 -1.8(15) . . . . ?
C91 C92 C94 N33 -150.9(8) . . . . ?
C91 C92 C94 C95 31.5(12) . . . . ?
C91 C92 C94 Fe3 -174.8(8) . . . . ?
C91 C93 C104 N35 -174.7(7) . . . . ?
C91 C93 C104 C105 3.4(14) . . . . ?
C92 N31 N32 Fe1 -169.3(5) . . . . ?
C92 N31 N32 C93 1.1(7) . . . . ?
C92 C91 C93 N32 3.1(8) . . . . ?
C92 C91 C93 C104 -179.6(8) . . . . ?
C92 C94 C95 C96 -179.6(8) . . . . ?
C93 C91 C92 N31 -2.4(8) . . . . ?
C93 C91 C92 C94 -176.3(7) . . . . ?
C93 C91 C92 Fe3 20(2) . . . . ?
C93 C104 C105 C106 -178.3(7) . . . . ?
C94 N33 C98 C97 0.2(11) . . . . ?
C94 N33 C98 C99A 176.9(7) . . . . ?
C94 N33 Fe3 N22 126.8(7) . . . . ?
C94 N33 Fe3 N25 -106.4(15) . . . . ?
C94 N33 Fe3 N31 21.2(7) . . . . ?
C94 C95 C96 C97 -3.8(14) . . . . ?
C95 C96 C97 C98 3.0(14) . . . . ?
C96 C97 C98 N33 -1.2(13) . . . . ?
C96 C97 C98 C99A -177.5(8) . . . . ?
C97 C98 C99A N34A 159.7(9) . . . . ?
C97 C98 C99A C10B -18.6(13) . . . . ?
C98 N33 C94 C92 -178.7(6) . . . . ?
C98 N33 C94 C95 -1.3(12) . . . . ?
C98 N33 C94 Fe3 -146.5(9) . . . . ?
C98 N33 Fe3 N22 -95.2(10) . . . . ?
C98 N33 Fe3 N25 31.7(19) . . . . ?
C98 N33 Fe3 N31 159.3(7) . . . . ?
C98 C99A N34A C0AA -179.2(10) . . . . ?
C98 C99A C10B C11A 178.6(10) . . . . ?
C99A N34A C0AA C12A 0(2) . . . . ?
C11A C12A C0AA N34A 2(2) . . . . ?
C12A C11A C10B C99A 1(2) . . . . ?
N34A C99A C10B C11A 0.3(16) . . . . ?
C10B C99A N34A C0AA -1.0(16) . . . . ?
C10B C11A C12A C0AA -2(2) . . . . ?
C104 N35 C108 C107 2.3(10) . . . . ?
C104 N35 C108 C109 -177.1(6) . . . . ?
C104 C105 C106 C107 1.6(11) . . . . ?
C105 C106 C107 C108 -0.8(11) . . . . ?
C106 C107 C108 N35 -1.2(11) . . . . ?
C106 C107 C108 C109 178.0(7) . . . . ?
C107 C108 C109 N36 -174.4(7) . . . . ?
C107 C108 C109 C110 5.6(13) . . . . ?
C108 N35 C104 C93 176.8(6) . . . . ?
C108 N35 C104 C105 -1.4(10) . . . . ?
C108 C109 C110 C111 179.8(8) . . . . ?
C109 N36 C113 C112 0.1(12) . . . . ?
C109 C110 C111 C112 0.8(14) . . . . ?
C110 C111 C112 C113 -1.1(15) . . . . ?
C111 C112 C113 N36 0.6(14) . . . . ?
C113 N36 C109 C108 179.7(7) . . . . ?
C113 N36 C109 C110 -0.4(12) . . . . ?
Fe3 N22 C63 C61 164.1(7) . . . . ?
Fe3 N22 C63 C74 -13.3(8) . . . . ?
Fe3 N25 C74 C63 -31.4(9) . . . . ?
Fe3 N25 C74 C75 150.6(8) . . . . ?
Fe3 N25 C78 C77 -134.8(10) . . . . ?
Fe3 N25 C78 C79 47.1(12) . . . . ?
Fe3 N31 N32 Fe1 33.7(18) . . . . ?
Fe3 N31 N32 C93 -155.9(14) . . . . ?
Fe3 N31 C92 C91 171.7(6) . . . . ?
Fe3 N31 C92 C94 -13.7(8) . . . . ?
Fe3 N33 C94 C92 -32.2(8) . . . . ?
Fe3 N33 C94 C95 145.2(9) . . . . ?
Fe3 N33 C98 C97 -132.3(10) . . . . ?
Fe3 N33 C98 C99A 44.3(11) . . . . ?
Fe3 C63 C74 N25 23.6(7) . . . . ?
Fe3 C63 C74 C75 -158.3(8) . . . . ?
Fe3 C74 C75 C76 53(2) . . . . ?
Fe3 C92 C94 N33 23.9(6) . . . . ?
Fe3 C92 C94 C95 -153.7(8) . . . . ?
Fe3 C94 C95 C96 68.5(19) . . . . ?

_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 
# 
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# Please retain this information to preserve the provenance of 
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data_tr_2013_fe3_200k_30ps
_database_code_depnum_ccdc_archive 'CCDC 1942229'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_200k_30ps 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_200k_30ps 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_tr_2013_fe3_200k_30ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.297 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_200k_30ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        275 Ang**3
RESPONSE: # SQUEEZE RESULTS (Version = 200618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_   _platon_squeeze_void_nr   _platon_squeeze_void_average_x   _platon_squeeze_void_average_y   _platon_squeeze_void_average_z   _platon_squeeze_void_volume   _platon_squeeze_void_count_electrons   _platon_squeeze_void_content    1  0.500  0.000  0.000       281        28 ' '    2  0.411 -0.082  0.335        83        13 ' '    3  0.589  0.082  0.665        83        13 ' '    4  0.000  0.500  0.500       281        28 ' '    5  0.089  0.418  0.165        83        13 ' '    6  0.911  0.582  0.835        83        13 ' ' _platon_squeeze_void_probe_radius                  1.20 _platon_squeeze_details     ;
;
_vrf_PLAT930_tr_2013_fe3_200k_30ps 
;
PROBLEM: FCF-based   Twin Law ( 1 1 0)[ 3 5 1] Est.d BASF       0.96 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_200k_30ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.68 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_200k_30ps 
;
PROBLEM: Hirshfeld Test Diff for    C63      --C74      .        7.8 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_200k_30ps_2 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.73 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_200k_30ps 
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_200k_30ps_2 
;
PROBLEM: Hirshfeld Test Diff for    N1       --C2       .        6.0 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_200k_30ps 
;
PROBLEM: Large Hirshfeld Difference Fe3      --N31      .       0.20 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_200k_30ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C0AA Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_tr_2013_fe3_200k_30ps 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C12A Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_tr_2013_fe3_200k_30ps 
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.158 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_tr_2013_fe3_200k_30ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01332 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_200k_30ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    270.870 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 06:07 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1967.48
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_volume                     8879.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4001
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2966
_diffrn_reflns_av_unetI/netI     0.3022
_diffrn_reflns_Laue_measured_fraction_full 0.690
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121923
_diffrn_reflns_point_group_measured_fraction_full 0.690
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        22.856
_diffrn_reflns_theta_max         22.856
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.690
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5080
_reflns_number_total             8373
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2238
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.008
_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)+(0.1359P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
 C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82),
  C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A),
 C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110), C111(H111),
 C112(H112), C113(H113), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.50267(5) 0.17477(6) 0.26761(4) 0.0670(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48451(4) 0.59035(6) 0.23144(4) 0.0635(4) Uani 1 1 d . . . . .
N1 N 0.4959(3) 0.2475(3) 0.2055(2) 0.0663(16) Uani 1 1 d . . . . .
N2 N 0.4511(3) 0.2877(4) 0.1663(2) 0.0648(15) Uani 1 1 d . . . . .
H2 H 0.413760 0.292904 0.165877 0.078 Uiso 1 1 calc R . . . .
N3 N 0.5823(3) 0.1746(4) 0.2701(3) 0.0705(16) Uani 1 1 d . . . . .
N4 N 0.5386(3) 0.1017(4) 0.3307(2) 0.0723(16) Uani 1 1 d . . . . .
N5 N 0.3880(3) 0.4152(4) 0.0888(2) 0.0632(15) Uani 1 1 d . . . . .
N6 N 0.2940(3) 0.4959(4) 0.1032(3) 0.0791(17) Uani 1 1 d . . . . .
N11 N 0.3913(3) 0.4404(4) 0.1980(2) 0.0621(15) Uani 1 1 d . . . . .
H11 H 0.394116 0.424982 0.166725 0.075 Uiso 1 1 calc R . . . .
N12 N 0.4257(2) 0.5009(3) 0.2312(2) 0.0591(14) Uani 1 1 d . . . . .
N13 N 0.3254(3) 0.2872(4) 0.1571(2) 0.0689(16) Uani 1 1 d . . . . .
N14 N 0.3585(4) 0.1900(4) 0.0883(3) 0.094(2) Uani 1 1 d . . . . .
N15 N 0.4793(3) 0.6098(4) 0.3002(2) 0.0642(15) Uani 1 1 d . . . . .
N16 N 0.5400(3) 0.6875(3) 0.2544(2) 0.0702(16) Uani 1 1 d . . . . .
N21 N 0.5531(3) 0.5120(3) 0.2480(3) 0.0632(15) Uani 1 1 d . . . . .
N22 N 0.5911(3) 0.4716(4) 0.2914(2) 0.0655(15) Uani 1 1 d . . . . .
N23 N 0.4886(3) 0.5769(4) 0.1618(2) 0.0599(15) Uani 1 1 d . . . . .
N24 N 0.4178(3) 0.6636(3) 0.1903(2) 0.0659(15) Uani 1 1 d . . . . .
N25 N 0.6676(3) 0.3412(4) 0.3563(3) 0.0799(18) Uani 1 1 d . . . . .
N26 N 0.6334(4) 0.2576(6) 0.4292(3) 0.121(3) Uani 1 1 d . . . . .
N31 N 0.5410(3) 0.3318(4) 0.3440(3) 0.0684(16) Uani 1 1 d . . . . .
N32 N 0.5020(3) 0.2723(4) 0.3149(2) 0.0634(15) Uani 1 1 d . . . . .
N33 N 0.5900(3) 0.4855(4) 0.4016(2) 0.0780(17) Uani 1 1 d . . . . .
N35 N 0.4236(3) 0.1662(4) 0.2675(2) 0.0647(15) Uani 1 1 d . . . . .
N36 N 0.4743(3) 0.0768(4) 0.2189(2) 0.0736(17) Uani 1 1 d . . . . .
C1 C 0.5311(4) 0.3018(5) 0.1435(3) 0.074(2) Uani 1 1 d . . . . .
H1 H 0.557544 0.317243 0.124765 0.089 Uiso 1 1 calc R . . . .
C2 C 0.5465(4) 0.2564(4) 0.1930(3) 0.069(2) Uani 1 1 d . . . . .
C3 C 0.4705(4) 0.3192(4) 0.1276(3) 0.068(2) Uani 1 1 d . . . . .
C4 C 0.5979(4) 0.2139(5) 0.2314(3) 0.071(2) Uani 1 1 d . . . . .
C5 C 0.6559(5) 0.2118(5) 0.2305(3) 0.086(2) Uani 1 1 d . . . . .
H5 H 0.665924 0.242634 0.203420 0.103 Uiso 1 1 calc R . . . .
C6 C 0.6987(4) 0.1644(6) 0.2693(4) 0.101(3) Uani 1 1 d . . . . .
H6 H 0.739093 0.161709 0.269556 0.121 Uiso 1 1 calc R . . . .
C7 C 0.6828(4) 0.1202(5) 0.3083(4) 0.089(2) Uani 1 1 d . . . . .
H7 H 0.712064 0.085893 0.335048 0.106 Uiso 1 1 calc R . . . .
C8 C 0.6259(4) 0.1263(5) 0.3081(3) 0.078(2) Uani 1 1 d . . . . .
C9 C 0.5984(5) 0.0835(5) 0.3435(3) 0.079(2) Uani 1 1 d . . . . .
C10 C 0.6298(4) 0.0310(6) 0.3866(4) 0.097(3) Uani 1 1 d . . . . .
H10 H 0.671510 0.018389 0.394497 0.117 Uiso 1 1 calc R . . . .
C11 C 0.5992(6) -0.0030(6) 0.4182(4) 0.107(3) Uani 1 1 d . . . . .
H11A H 0.620331 -0.038540 0.448568 0.128 Uiso 1 1 calc R . . . .
C12 C 0.5396(6) 0.0137(6) 0.4064(4) 0.111(3) Uani 1 1 d . . . . .
H12 H 0.518255 -0.009824 0.427965 0.133 Uiso 1 1 calc R . . . .
C13 C 0.5104(4) 0.0667(5) 0.3615(3) 0.091(2) Uani 1 1 d . . . . .
H13 H 0.468361 0.078233 0.352573 0.109 Uiso 1 1 calc R . . . .
C14 C 0.4298(4) 0.3636(5) 0.0801(3) 0.0683(19) Uani 1 1 d . . . . .
C15 C 0.4319(4) 0.3489(5) 0.0292(3) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.461844 0.311740 0.024287 0.086 Uiso 1 1 calc R . . . .
C16 C 0.3905(4) 0.3886(5) -0.0136(3) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.391146 0.379414 -0.049167 0.091 Uiso 1 1 calc R . . . .
C17 C 0.3483(4) 0.4408(5) -0.0066(3) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.319083 0.468785 -0.036929 0.087 Uiso 1 1 calc R . . . .
C18 C 0.3480(4) 0.4536(5) 0.0463(3) 0.0644(18) Uani 1 1 d . . . . .
C19 C 0.3016(3) 0.5071(5) 0.0563(3) 0.0674(19) Uani 1 1 d . . . . .
C20 C 0.2657(4) 0.5654(5) 0.0187(3) 0.081(2) Uani 1 1 d . . . . .
H20 H 0.272181 0.575061 -0.014497 0.097 Uiso 1 1 calc R . . . .
C21 C 0.2212(4) 0.6089(5) 0.0293(4) 0.089(2) Uani 1 1 d . . . . .
H21 H 0.196176 0.648755 0.003222 0.107 Uiso 1 1 calc R . . . .
C22 C 0.2120(4) 0.5959(5) 0.0773(4) 0.093(2) Uani 1 1 d . . . . .
H22 H 0.180581 0.625240 0.085251 0.111 Uiso 1 1 calc R . . . .
C23 C 0.2496(4) 0.5392(6) 0.1129(4) 0.096(2) Uani 1 1 d . . . . .
H23 H 0.244142 0.529621 0.146674 0.115 Uiso 1 1 calc R . . . .
C31 C 0.3610(3) 0.4445(5) 0.2675(3) 0.0631(18) Uani 1 1 d . . . . .
H31 H 0.339651 0.433759 0.291516 0.076 Uiso 1 1 calc R . . . .
C32 C 0.3518(3) 0.4062(5) 0.2191(3) 0.0649(19) Uani 1 1 d . . . . .
C33 C 0.4072(3) 0.5016(5) 0.2749(3) 0.0618(18) Uani 1 1 d . . . . .
C34 C 0.3090(4) 0.3413(5) 0.1895(3) 0.0634(19) Uani 1 1 d . . . . .
C35 C 0.2525(4) 0.3351(5) 0.1948(3) 0.080(2) Uani 1 1 d . . . . .
H35 H 0.242241 0.373428 0.218670 0.096 Uiso 1 1 calc R . . . .
C36 C 0.2119(4) 0.2743(6) 0.1660(3) 0.085(2) Uani 1 1 d . . . . .
H36 H 0.172852 0.269993 0.168785 0.101 Uiso 1 1 calc R . . . .
C37 C 0.2288(4) 0.2190(5) 0.1324(3) 0.088(2) Uani 1 1 d . . . . .
H37 H 0.201594 0.175273 0.112190 0.105 Uiso 1 1 calc R . . . .
C38 C 0.2859(4) 0.2273(5) 0.1283(3) 0.071(2) Uani 1 1 d . . . . .
C39 C 0.3052(4) 0.1731(5) 0.0920(3) 0.075(2) Uani 1 1 d . . . . .
C40 C 0.2673(4) 0.1099(6) 0.0602(4) 0.095(3) Uani 1 1 d . . . . .
H40 H 0.228722 0.098557 0.062691 0.114 Uiso 1 1 calc R . . . .
C41 C 0.2872(5) 0.0641(6) 0.0250(4) 0.108(3) Uani 1 1 d . . . . .
H41 H 0.262092 0.020205 0.002674 0.129 Uiso 1 1 calc R . . . .
C42 C 0.3421(6) 0.0803(6) 0.0217(4) 0.106(3) Uani 1 1 d . . . . .
H42 H 0.356311 0.048689 -0.002467 0.127 Uiso 1 1 calc R . . . .
C43 C 0.3760(4) 0.1437(6) 0.0543(4) 0.103(3) Uani 1 1 d . . . . .
H43 H 0.414819 0.155503 0.052531 0.124 Uiso 1 1 calc R . . . .
C44 C 0.4390(3) 0.5652(5) 0.3159(3) 0.0631(19) Uani 1 1 d . . . . .
C45 C 0.4305(4) 0.5813(5) 0.3634(3) 0.078(2) Uani 1 1 d . . . . .
H45 H 0.402387 0.548399 0.374040 0.094 Uiso 1 1 calc R . . . .
C46 C 0.4643(4) 0.6475(5) 0.3959(3) 0.082(2) Uani 1 1 d . . . . .
H46 H 0.459326 0.660545 0.429383 0.099 Uiso 1 1 calc R . . . .
C47 C 0.5046(4) 0.6942(5) 0.3806(3) 0.080(2) Uani 1 1 d . . . . .
H47 H 0.527897 0.739271 0.403182 0.096 Uiso 1 1 calc R . . . .
C48 C 0.5110(3) 0.6747(5) 0.3314(3) 0.072(2) Uani 1 1 d . . . . .
C49 C 0.5485(4) 0.7170(5) 0.3055(3) 0.079(2) Uani 1 1 d . . . . .
C50 C 0.5876(4) 0.7840(6) 0.3279(3) 0.096(3) Uani 1 1 d . . . . .
H50 H 0.591573 0.805322 0.362955 0.115 Uiso 1 1 calc R . . . .
C51 C 0.6208(5) 0.8200(6) 0.3005(4) 0.112(3) Uani 1 1 d . . . . .
H51 H 0.649714 0.864200 0.316854 0.135 Uiso 1 1 calc R . . . .
C52 C 0.6119(4) 0.7918(6) 0.2489(4) 0.106(3) Uani 1 1 d . . . . .
H52 H 0.633621 0.817983 0.228512 0.128 Uiso 1 1 calc R . . . .
C53 C 0.5717(4) 0.7261(6) 0.2265(4) 0.088(2) Uani 1 1 d . . . . .
H53 H 0.565948 0.706995 0.190629 0.106 Uiso 1 1 calc R . . . .
C61 C 0.6249(4) 0.4459(5) 0.2247(3) 0.075(2) Uani 1 1 d . . . . .
H61 H 0.648547 0.425864 0.204403 0.090 Uiso 1 1 calc R . . . .
C62 C 0.5723(4) 0.4935(5) 0.2065(3) 0.0663(19) Uani 1 1 d . . . . .
C63 C 0.6354(4) 0.4338(5) 0.2789(3) 0.072(2) Uani 1 1 d . . . . .
C64 C 0.5343(4) 0.5305(5) 0.1554(3) 0.0657(19) Uani 1 1 d . . . . .
C65 C 0.5390(4) 0.5221(5) 0.1048(3) 0.073(2) Uani 1 1 d . . . . .
H65 H 0.570879 0.489310 0.099809 0.088 Uiso 1 1 calc R . . . .
C66 C 0.4960(4) 0.5630(5) 0.0618(3) 0.079(2) Uani 1 1 d . . . . .
H66 H 0.497913 0.557243 0.026418 0.095 Uiso 1 1 calc R . . . .
C67 C 0.4508(4) 0.6114(5) 0.0683(3) 0.070(2) Uani 1 1 d . . . . .
H67 H 0.421387 0.639769 0.038332 0.084 Uiso 1 1 calc R . . . .
C68 C 0.4496(4) 0.6175(4) 0.1203(3) 0.0621(18) Uani 1 1 d . . . . .
C69 C 0.4055(4) 0.6692(5) 0.1357(3) 0.071(2) Uani 1 1 d . . . . .
C70 C 0.3591(5) 0.7169(5) 0.1023(3) 0.084(2) Uani 1 1 d . . . . .
H70 H 0.353187 0.720809 0.064618 0.101 Uiso 1 1 calc R . . . .
C71 C 0.3207(4) 0.7597(5) 0.1225(4) 0.098(3) Uani 1 1 d . . . . .
H71 H 0.286794 0.791325 0.099092 0.117 Uiso 1 1 calc R . . . .
C72 C 0.3327(4) 0.7556(5) 0.1783(4) 0.090(2) Uani 1 1 d . . . . .
H72 H 0.307721 0.785851 0.193998 0.108 Uiso 1 1 calc R . . . .
C73 C 0.3802(4) 0.7080(5) 0.2096(3) 0.076(2) Uani 1 1 d . . . . .
H73 H 0.387794 0.705577 0.247591 0.091 Uiso 1 1 calc R . . . .
C74 C 0.6829(4) 0.3846(5) 0.3188(4) 0.080(2) Uani 1 1 d . . . . .
C75 C 0.7410(5) 0.3827(6) 0.3176(4) 0.100(3) Uani 1 1 d . . . . .
H75 H 0.750398 0.411085 0.289387 0.120 Uiso 1 1 calc R . . . .
C76 C 0.7862(4) 0.3373(7) 0.3595(5) 0.113(3) Uani 1 1 d . . . . .
H76 H 0.827071 0.335753 0.360887 0.136 Uiso 1 1 calc R . . . .
C77 C 0.7696(5) 0.2965(6) 0.3971(4) 0.100(3) Uani 1 1 d . . . . .
H77 H 0.799488 0.265494 0.425349 0.120 Uiso 1 1 calc R . . . .
C78 C 0.7121(4) 0.2978(5) 0.3962(4) 0.081(2) Uani 1 1 d . . . . .
C79 C 0.6929(5) 0.2528(6) 0.4359(4) 0.089(2) Uani 1 1 d . . . . .
C80 C 0.7308(4) 0.2073(6) 0.4801(4) 0.098(3) Uani 1 1 d . . . . .
H80 H 0.772890 0.203735 0.486097 0.118 Uiso 1 1 calc R . . . .
C81 C 0.7090(6) 0.1684(6) 0.5145(4) 0.110(3) Uani 1 1 d . . . . .
H81 H 0.735837 0.137040 0.544647 0.132 Uiso 1 1 calc R . . . .
C82 C 0.6497(6) 0.1724(6) 0.5075(4) 0.110(3) Uani 1 1 d . . . . .
H82 H 0.633812 0.144354 0.531784 0.133 Uiso 1 1 calc R . . . .
C83 C 0.6139(5) 0.2180(8) 0.4645(5) 0.127(3) Uani 1 1 d . . . . .
H83 H 0.571941 0.221937 0.459193 0.153 Uiso 1 1 calc R . . . .
C91 C 0.4607(4) 0.3383(5) 0.3687(3) 0.0686(19) Uani 1 1 d . . . . .
H91 H 0.433621 0.354029 0.386778 0.082 Uiso 1 1 calc R . . . .
C92 C 0.5158(4) 0.3707(5) 0.3758(3) 0.075(2) Uani 1 1 d . . . . .
C93 C 0.4531(4) 0.2774(5) 0.3292(3) 0.0659(19) Uani 1 1 d . . . . .
C94 C 0.5520(4) 0.4367(5) 0.4171(3) 0.074(2) Uani 1 1 d . . . . .
C95 C 0.5462(4) 0.4415(6) 0.4657(3) 0.100(3) Uani 1 1 d . . . . .
H95 H 0.519471 0.404336 0.475477 0.120 Uiso 1 1 calc R . . . .
C96 C 0.5817(5) 0.5043(7) 0.5017(3) 0.110(3) Uani 1 1 d . . . . .
H96 H 0.578167 0.512138 0.536343 0.132 Uiso 1 1 calc R . . . .
C97 C 0.6204(4) 0.5530(6) 0.4874(4) 0.096(3) Uani 1 1 d . . . . .
H97 H 0.645586 0.594196 0.512178 0.115 Uiso 1 1 calc R . . . .
C98 C 0.6235(4) 0.5434(5) 0.4368(3) 0.078(2) Uani 1 1 d . . . . .
C99A C 0.6674(4) 0.5948(6) 0.4214(4) 0.085(2) Uani 1 1 d . . . . .
C11A C 0.7348(6) 0.7086(7) 0.4309(5) 0.143(4) Uani 1 1 d . . . . .
H11B H 0.754978 0.758137 0.450898 0.172 Uiso 1 1 calc R . . . .
C12A C 0.7489(5) 0.6848(7) 0.3895(5) 0.130(4) Uani 1 1 d . . . . .
H12A H 0.776734 0.715950 0.377587 0.156 Uiso 1 1 calc R . . . .
N34A N 0.6814(4) 0.5672(5) 0.3798(3) 0.126(3) Uani 1 1 d . . . . .
C10B C 0.6937(6) 0.6685(7) 0.4476(4) 0.121(3) Uani 1 1 d . . . . .
H10B H 0.683396 0.691227 0.476828 0.146 Uiso 1 1 calc R . . . .
C104 C 0.4045(4) 0.2176(5) 0.3002(3) 0.0666(19) Uani 1 1 d . . . . .
C105 C 0.3482(4) 0.2078(5) 0.3046(3) 0.073(2) Uani 1 1 d . . . . .
H105 H 0.335913 0.243954 0.328142 0.087 Uiso 1 1 calc R . . . .
C106 C 0.3115(4) 0.1460(6) 0.2747(3) 0.087(2) Uani 1 1 d . . . . .
H106 H 0.272215 0.138781 0.276513 0.104 Uiso 1 1 calc R . . . .
C107 C 0.3300(4) 0.0920(5) 0.2408(3) 0.080(2) Uani 1 1 d . . . . .
H107 H 0.303579 0.048314 0.219506 0.097 Uiso 1 1 calc R . . . .
C108 C 0.3862(4) 0.1026(5) 0.2385(3) 0.073(2) Uani 1 1 d . . . . .
C109 C 0.4160(5) 0.0534(5) 0.2078(3) 0.079(2) Uani 1 1 d . . . . .
C110 C 0.3893(4) -0.0124(6) 0.1719(3) 0.097(3) Uani 1 1 d . . . . .
H110 H 0.348481 -0.029438 0.165000 0.116 Uiso 1 1 calc R . . . .
C111 C 0.4240(6) -0.0524(6) 0.1466(4) 0.109(3) Uani 1 1 d . . . . .
H111 H 0.406607 -0.097027 0.120626 0.131 Uiso 1 1 calc R . . . .
C112 C 0.4832(5) -0.0294(6) 0.1579(4) 0.106(3) Uani 1 1 d . . . . .
H112 H 0.507348 -0.058536 0.140849 0.128 Uiso 1 1 calc R . . . .
C113 C 0.5068(4) 0.0360(5) 0.1940(3) 0.086(2) Uani 1 1 d . . . . .
H113 H 0.547717 0.053123 0.201670 0.103 Uiso 1 1 calc R . . . .
B1 B 0.5406(6) 0.8019(7) 0.0818(5) 0.098(3) Uani 1 1 d . . . . .
F11 F 0.4908(3) 0.7997(3) 0.0947(3) 0.138(2) Uani 1 1 d . . . . .
F12 F 0.5271(5) 0.7977(5) 0.0295(3) 0.243(5) Uani 1 1 d . . . . .
F13 F 0.5788(2) 0.7324(3) 0.1056(2) 0.1164(16) Uani 1 1 d . . . . .
F14 F 0.5705(3) 0.8759(4) 0.1048(3) 0.157(3) Uani 1 1 d . . . . .
B2 B 0.7902(6) 0.9143(9) 0.3681(5) 0.101(3) Uani 1 1 d . . . . .
F21 F 0.7482(2) 0.9123(3) 0.39186(19) 0.1098(16) Uani 1 1 d . . . . .
F22 F 0.8409(4) 0.8734(5) 0.3968(4) 0.211(4) Uani 1 1 d . . . . .
F23 F 0.7674(4) 0.8781(5) 0.3189(3) 0.204(4) Uani 1 1 d . . . . .
F24 F 0.8070(2) 0.9974(4) 0.3640(2) 0.1150(15) Uani 1 1 d . . . . .
B3 B 0.2152(5) 0.9291(6) 0.1321(4) 0.074(3) Uani 1 1 d . . . . .
F31 F 0.1673(3) 0.8772(4) 0.1170(2) 0.140(2) Uani 1 1 d . . . . .
F32 F 0.2512(2) 0.9132(3) 0.18388(18) 0.0947(13) Uani 1 1 d . . . . .
F33 F 0.2459(2) 0.9246(3) 0.09740(18) 0.0945(14) Uani 1 1 d . . . . .
F34 F 0.1936(2) 1.0139(3) 0.1313(2) 0.1206(17) Uani 1 1 d . . . . .
B0AA B 0.5535(5) 0.8062(8) 0.5140(5) 0.095(3) Uani 1 1 d . . . . .
F5 F 0.4986(4) 0.8480(7) 0.4809(4) 0.227(4) Uani 1 1 d . . . . .
F6 F 0.5280(4) 0.7292(4) 0.5111(2) 0.160(3) Uani 1 1 d . . . . .
F1 F 0.5706(3) 0.8409(4) 0.5610(2) 0.154(2) Uani 1 1 d . . . . .
F2 F 0.5865(3) 0.8140(4) 0.4834(2) 0.152(2) Uani 1 1 d . . . . .
C0AA C 0.7202(6) 0.6112(8) 0.3648(5) 0.154(5) Uani 1 1 d . . . . .
H0AA H 0.729045 0.590183 0.334342 0.185 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6090(6) 0.4091(9) 0.3606(5) 0.086(7) Uani 0.088(4) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.936(6) . ?
Fe1 N3 1.854(6) . ?
Fe1 N4 1.929(6) . ?
Fe1 N32 1.950(6) . ?
Fe1 N35 1.867(6) . ?
Fe1 N36 1.934(6) . ?
Fe2 N12 1.949(6) . ?
Fe2 N15 1.878(5) . ?
Fe2 N16 1.933(6) . ?
Fe2 N21 1.935(6) . ?
Fe2 N23 1.876(5) . ?
Fe2 N24 1.923(6) . ?
N1 N2 1.337(7) . ?
N1 C2 1.350(8) . ?
N2 H2 0.8800 . ?
N2 C3 1.344(8) . ?
N3 C4 1.340(9) . ?
N3 C8 1.369(9) . ?
N4 C9 1.357(10) . ?
N4 C13 1.329(10) . ?
N5 C14 1.345(9) . ?
N5 C18 1.317(8) . ?
N6 C19 1.317(8) . ?
N6 C23 1.338(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.334(7) . ?
N11 C32 1.347(8) . ?
N12 C33 1.362(8) . ?
N13 C34 1.339(8) . ?
N13 C38 1.337(9) . ?
N14 C39 1.318(10) . ?
N14 C43 1.316(10) . ?
N15 C44 1.348(8) . ?
N15 C48 1.336(8) . ?
N16 C49 1.362(9) . ?
N16 C53 1.353(9) . ?
N21 N22 1.328(7) . ?
N21 C62 1.350(8) . ?
N22 C63 1.333(9) . ?
N22 Fe3 1.964(14) . ?
N23 C64 1.348(8) . ?
N23 C68 1.308(8) . ?
N24 C69 1.362(9) . ?
N24 C73 1.350(9) . ?
N25 C74 1.339(9) . ?
N25 C78 1.365(9) . ?
N25 Fe3 1.764(14) . ?
N26 C79 1.351(11) . ?
N26 C83 1.321(11) . ?
N31 N32 1.328(7) . ?
N31 C92 1.326(9) . ?
N31 Fe3 1.916(15) . ?
N32 C93 1.335(8) . ?
N33 C94 1.336(9) . ?
N33 C98 1.323(9) . ?
N33 Fe3 1.754(14) . ?
N35 C104 1.353(9) . ?
N35 C108 1.355(9) . ?
N36 C109 1.347(9) . ?
N36 C113 1.326(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.406(10) . ?
C1 C3 1.363(10) . ?
C2 C4 1.428(10) . ?
C3 C14 1.446(10) . ?
C4 C5 1.376(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.342(10) . ?
C8 C9 1.465(11) . ?
C9 C10 1.373(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(12) . ?
C11 H11A 0.9500 . ?
C11 C12 1.352(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.345(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.339(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.408(9) . ?
C18 C19 1.463(10) . ?
C19 C20 1.379(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.351(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.353(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.348(9) . ?
C31 C33 1.358(9) . ?
C32 C34 1.433(10) . ?
C33 C44 1.450(9) . ?
C34 C35 1.392(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.359(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(10) . ?
C38 C39 1.456(10) . ?
C39 C40 1.381(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.348(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.354(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.354(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.357(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(10) . ?
C48 C49 1.446(10) . ?
C49 C50 1.367(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.353(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.367(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.365(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.369(10) . ?
C61 C63 1.366(10) . ?
C62 C64 1.441(10) . ?
C63 C74 1.445(11) . ?
C63 Fe3 2.465(15) . ?
C64 C65 1.380(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.373(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.357(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(9) . ?
C68 C69 1.472(10) . ?
C69 C70 1.349(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.369(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.392(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.346(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(11) . ?
C74 Fe3 2.392(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.414(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.339(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.347(11) . ?
C78 C79 1.451(12) . ?
C79 C80 1.379(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.327(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.345(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.340(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.341(10) . ?
C91 C93 1.361(9) . ?
C92 C94 1.508(11) . ?
C92 Fe3 2.439(17) . ?
C93 C104 1.454(10) . ?
C94 C95 1.333(10) . ?
C94 Fe3 2.366(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.399(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.332(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.362(10) . ?
C98 C99A 1.467(11) . ?
C99A N34A 1.318(10) . ?
C99A C10B 1.355(11) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.296(12) . ?
C11A C10B 1.345(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.359(13) . ?
N34A C0AA 1.305(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.380(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.335(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.395(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.355(10) . ?
C108 C109 1.454(11) . ?
C109 C110 1.372(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.370(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.365(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.359(11) . ?
C113 H113 0.9500 . ?
B1 F11 1.333(12) . ?
B1 F12 1.297(11) . ?
B1 F13 1.393(12) . ?
B1 F14 1.360(12) . ?
B2 F21 1.344(12) . ?
B2 F22 1.324(14) . ?
B2 F23 1.332(12) . ?
B2 F24 1.350(12) . ?
B3 F31 1.322(10) . ?
B3 F32 1.346(10) . ?
B3 F33 1.351(10) . ?
B3 F34 1.395(10) . ?
B0AA F5 1.429(13) . ?
B0AA F6 1.315(12) . ?
B0AA F1 1.272(12) . ?
B0AA F2 1.306(11) . ?
C0AA H0AA 0.9500 . ?

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
N1 Fe1 N32 94.4(2) . . ?
N3 Fe1 N1 79.1(3) . . ?
N3 Fe1 N4 80.7(3) . . ?
N3 Fe1 N32 102.4(3) . . ?
N3 Fe1 N35 175.5(3) . . ?
N3 Fe1 N36 97.5(3) . . ?
N4 Fe1 N1 159.8(3) . . ?
N4 Fe1 N32 90.0(2) . . ?
N4 Fe1 N36 93.4(2) . . ?
N35 Fe1 N1 104.8(3) . . ?
N35 Fe1 N4 95.4(3) . . ?
N35 Fe1 N32 79.7(3) . . ?
N35 Fe1 N36 80.4(3) . . ?
N36 Fe1 N1 89.2(2) . . ?
N36 Fe1 N32 160.1(3) . . ?
N15 Fe2 N12 80.0(3) . . ?
N15 Fe2 N16 81.1(3) . . ?
N15 Fe2 N21 102.5(2) . . ?
N15 Fe2 N24 97.4(3) . . ?
N16 Fe2 N12 161.1(3) . . ?
N16 Fe2 N21 89.5(2) . . ?
N21 Fe2 N12 95.7(2) . . ?
N23 Fe2 N12 101.6(2) . . ?
N23 Fe2 N15 177.1(3) . . ?
N23 Fe2 N16 97.2(2) . . ?
N23 Fe2 N21 79.9(3) . . ?
N23 Fe2 N24 80.3(3) . . ?
N24 Fe2 N12 88.4(2) . . ?
N24 Fe2 N16 93.0(2) . . ?
N24 Fe2 N21 160.1(3) . . ?
N2 N1 Fe1 136.3(5) . . ?
N2 N1 C2 106.9(6) . . ?
C2 N1 Fe1 116.5(5) . . ?
N1 N2 H2 124.4 . . ?
N1 N2 C3 111.2(6) . . ?
C3 N2 H2 124.4 . . ?
C4 N3 Fe1 121.2(6) . . ?
C4 N3 C8 117.4(7) . . ?
C8 N3 Fe1 121.0(6) . . ?
C9 N4 Fe1 115.7(5) . . ?
C13 N4 Fe1 126.6(6) . . ?
C13 N4 C9 117.6(7) . . ?
C18 N5 C14 117.9(6) . . ?
C19 N6 C23 119.2(7) . . ?
N12 N11 H11 124.7 . . ?
N12 N11 C32 110.6(5) . . ?
C32 N11 H11 124.7 . . ?
N11 N12 Fe2 139.4(5) . . ?
N11 N12 C33 104.8(5) . . ?
C33 N12 Fe2 115.5(5) . . ?
C38 N13 C34 119.0(6) . . ?
C43 N14 C39 118.6(7) . . ?
C44 N15 Fe2 120.4(5) . . ?
C48 N15 Fe2 119.7(5) . . ?
C48 N15 C44 119.6(6) . . ?
C49 N16 Fe2 114.2(5) . . ?
C53 N16 Fe2 127.7(5) . . ?
C53 N16 C49 118.0(6) . . ?
N22 N21 Fe2 137.6(5) . . ?
N22 N21 C62 106.1(5) . . ?
C62 N21 Fe2 116.2(5) . . ?
N21 N22 C63 109.9(5) . . ?
N21 N22 Fe3 151.8(6) . . ?
C63 N22 Fe3 94.9(6) . . ?
C64 N23 Fe2 119.9(5) . . ?
C68 N23 Fe2 119.7(5) . . ?
C68 N23 C64 120.3(6) . . ?
C69 N24 Fe2 117.1(5) . . ?
C73 N24 Fe2 126.8(5) . . ?
C73 N24 C69 116.1(6) . . ?
C74 N25 C78 118.3(8) . . ?
C74 N25 Fe3 100.0(7) . . ?
C78 N25 Fe3 130.2(7) . . ?
C83 N26 C79 119.0(9) . . ?
N32 N31 Fe3 155.4(7) . . ?
C92 N31 N32 107.4(6) . . ?
C92 N31 Fe3 95.9(7) . . ?
N31 N32 Fe1 137.3(6) . . ?
N31 N32 C93 106.8(5) . . ?
C93 N32 Fe1 115.2(6) . . ?
C94 N33 Fe3 99.0(7) . . ?
C98 N33 C94 117.5(7) . . ?
C98 N33 Fe3 131.3(7) . . ?
C104 N35 Fe1 120.9(6) . . ?
C104 N35 C108 118.8(6) . . ?
C108 N35 Fe1 120.1(5) . . ?
C109 N36 Fe1 116.0(5) . . ?
C113 N36 Fe1 124.6(6) . . ?
C113 N36 C109 119.3(7) . . ?
C2 C1 H1 126.9 . . ?
C3 C1 H1 126.9 . . ?
C3 C1 C2 106.3(7) . . ?
N1 C2 C1 108.3(7) . . ?
N1 C2 C4 112.5(7) . . ?
C1 C2 C4 139.1(8) . . ?
N2 C3 C1 107.3(7) . . ?
N2 C3 C14 121.5(7) . . ?
C1 C3 C14 131.2(8) . . ?
N3 C4 C2 110.4(7) . . ?
N3 C4 C5 122.9(8) . . ?
C5 C4 C2 126.7(9) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(8) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(8) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.5(8) . . ?
C8 C7 H7 120.3 . . ?
N3 C8 C9 108.6(8) . . ?
C7 C8 N3 122.2(8) . . ?
C7 C8 C9 129.2(9) . . ?
N4 C9 C8 113.8(7) . . ?
N4 C9 C10 122.3(8) . . ?
C10 C9 C8 123.8(10) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.3(9) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 C10 120.9(9) . . ?
C12 C11 H11A 119.5 . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.6(9) . . ?
C13 C12 H12 121.2 . . ?
N4 C13 C12 123.2(9) . . ?
N4 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N5 C14 C3 115.6(6) . . ?
N5 C14 C15 122.9(7) . . ?
C15 C14 C3 121.4(8) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(7) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(7) . . ?
C18 C17 H17 120.6 . . ?
N5 C18 C17 121.5(7) . . ?
N5 C18 C19 117.1(6) . . ?
C17 C18 C19 121.4(7) . . ?
N6 C19 C18 116.8(7) . . ?
N6 C19 C20 120.1(7) . . ?
C20 C19 C18 123.0(7) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(7) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(8) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 121.5 . . ?
C23 C22 C21 117.0(8) . . ?
C23 C22 H22 121.5 . . ?
N6 C23 C22 123.5(8) . . ?
N6 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
C32 C31 H31 127.2 . . ?
C32 C31 C33 105.7(6) . . ?
C33 C31 H31 127.2 . . ?
N11 C32 C31 108.2(6) . . ?
N11 C32 C34 120.3(6) . . ?
C31 C32 C34 131.5(7) . . ?
N12 C33 C44 113.4(6) . . ?
C31 C33 N12 110.7(6) . . ?
C31 C33 C44 135.8(7) . . ?
N13 C34 C32 118.0(7) . . ?
N13 C34 C35 121.6(7) . . ?
C35 C34 C32 120.4(7) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(7) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.9 . . ?
C35 C36 C37 118.2(8) . . ?
C37 C36 H36 120.9 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(8) . . ?
C38 C37 H37 120.1 . . ?
N13 C38 C37 121.2(7) . . ?
N13 C38 C39 116.5(8) . . ?
C37 C38 C39 122.2(8) . . ?
N14 C39 C38 117.5(8) . . ?
N14 C39 C40 121.5(7) . . ?
C40 C39 C38 120.8(9) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 C39 117.8(9) . . ?
C41 C40 H40 121.1 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(9) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 121.4 . . ?
C41 C42 C43 117.2(9) . . ?
C43 C42 H42 121.4 . . ?
N14 C43 C42 124.1(8) . . ?
N14 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
N15 C44 C33 110.4(6) . . ?
N15 C44 C45 122.5(7) . . ?
C45 C44 C33 127.0(7) . . ?
C44 C45 H45 121.3 . . ?
C44 C45 C46 117.4(7) . . ?
C46 C45 H45 121.3 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.1(7) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 120.7 . . ?
C46 C47 C48 118.7(7) . . ?
C48 C47 H47 120.7 . . ?
N15 C48 C47 120.6(7) . . ?
N15 C48 C49 110.4(7) . . ?
C47 C48 C49 128.9(8) . . ?
N16 C49 C48 114.4(7) . . ?
N16 C49 C50 121.1(7) . . ?
C50 C49 C48 124.5(8) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(8) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 118.9(8) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(8) . . ?
C53 C52 H52 120.0 . . ?
N16 C53 C52 121.5(8) . . ?
N16 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C62 C61 H61 127.9 . . ?
C63 C61 H61 127.9 . . ?
C63 C61 C62 104.2(7) . . ?
N21 C62 C61 110.5(6) . . ?
N21 C62 C64 113.1(7) . . ?
C61 C62 C64 136.3(7) . . ?
N22 C63 C61 109.2(6) . . ?
N22 C63 C74 121.4(7) . . ?
N22 C63 Fe3 52.5(5) . . ?
C61 C63 C74 129.4(8) . . ?
C61 C63 Fe3 156.6(7) . . ?
C74 C63 Fe3 70.0(5) . . ?
N23 C64 C62 110.7(6) . . ?
N23 C64 C65 120.6(7) . . ?
C65 C64 C62 128.7(8) . . ?
C64 C65 H65 121.3 . . ?
C66 C65 C64 117.5(7) . . ?
C66 C65 H65 121.3 . . ?
C65 C66 H66 119.0 . . ?
C67 C66 C65 122.1(7) . . ?
C67 C66 H66 119.0 . . ?
C66 C67 H67 121.5 . . ?
C66 C67 C68 117.0(7) . . ?
C68 C67 H67 121.5 . . ?
N23 C68 C67 122.4(7) . . ?
N23 C68 C69 112.7(6) . . ?
C67 C68 C69 124.9(8) . . ?
N24 C69 C68 110.3(7) . . ?
C70 C69 N24 122.7(7) . . ?
C70 C69 C68 126.9(8) . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.2(8) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 121.0 . . ?
C70 C71 C72 118.1(8) . . ?
C72 C71 H71 121.0 . . ?
C71 C72 H72 120.6 . . ?
C73 C72 C71 118.8(8) . . ?
C73 C72 H72 120.6 . . ?
N24 C73 H73 118.0 . . ?
C72 C73 N24 124.0(7) . . ?
C72 C73 H73 118.0 . . ?
N25 C74 C63 116.9(8) . . ?
N25 C74 C75 122.2(8) . . ?
N25 C74 Fe3 46.6(5) . . ?
C63 C74 Fe3 75.5(6) . . ?
C75 C74 C63 120.9(9) . . ?
C75 C74 Fe3 154.4(7) . . ?
C74 C75 H75 120.9 . . ?
C74 C75 C76 118.2(9) . . ?
C76 C75 H75 120.9 . . ?
C75 C76 H76 121.0 . . ?
C77 C76 C75 117.9(9) . . ?
C77 C76 H76 121.0 . . ?
C76 C77 H77 118.8 . . ?
C76 C77 C78 122.3(9) . . ?
C78 C77 H77 118.8 . . ?
N25 C78 C79 115.6(8) . . ?
C77 C78 N25 121.1(9) . . ?
C77 C78 C79 123.3(9) . . ?
N26 C79 C78 117.0(8) . . ?
N26 C79 C80 118.0(9) . . ?
C80 C79 C78 125.0(10) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 C79 120.7(10) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.2(10) . . ?
C82 C81 H81 119.4 . . ?
C81 C82 H82 121.5 . . ?
C83 C82 C81 117.0(10) . . ?
C83 C82 H82 121.5 . . ?
N26 C83 C82 124.1(10) . . ?
N26 C83 H83 118.0 . . ?
C82 C83 H83 118.0 . . ?
C92 C91 H91 128.6 . . ?
C92 C91 C93 102.7(6) . . ?
C93 C91 H91 128.6 . . ?
N31 C92 C91 111.9(7) . . ?
N31 C92 C94 119.4(8) . . ?
N31 C92 Fe3 51.4(5) . . ?
C91 C92 C94 128.5(8) . . ?
C91 C92 Fe3 161.9(7) . . ?
C94 C92 Fe3 69.1(6) . . ?
N32 C93 C91 111.1(7) . . ?
N32 C93 C104 114.4(7) . . ?
C91 C93 C104 134.4(8) . . ?
N33 C94 C92 115.2(7) . . ?
N33 C94 Fe3 47.1(5) . . ?
C92 C94 Fe3 74.4(6) . . ?
C95 C94 N33 124.6(8) . . ?
C95 C94 C92 120.2(8) . . ?
C95 C94 Fe3 152.1(7) . . ?
C94 C95 H95 121.8 . . ?
C94 C95 C96 116.4(8) . . ?
C96 C95 H95 121.8 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0(8) . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.3 . . ?
C96 C97 C98 119.5(8) . . ?
C98 C97 H97 120.3 . . ?
N33 C98 C97 121.9(8) . . ?
N33 C98 C99A 118.2(7) . . ?
C97 C98 C99A 119.8(8) . . ?
N34A C99A C98 117.6(8) . . ?
N34A C99A C10B 119.0(8) . . ?
C10B C99A C98 123.3(9) . . ?
C12A C11A H11B 117.6 . . ?
C12A C11A C10B 124.8(10) . . ?
C10B C11A H11B 117.6 . . ?
C11A C12A H12A 123.1 . . ?
C11A C12A C0AA 113.9(9) . . ?
C0AA C12A H12A 123.1 . . ?
C0AA N34A C99A 119.5(8) . . ?
C99A C10B H10B 121.0 . . ?
C11A C10B C99A 118.0(9) . . ?
C11A C10B H10B 121.0 . . ?
N35 C104 C93 108.9(7) . . ?
N35 C104 C105 122.3(7) . . ?
C105 C104 C93 128.8(8) . . ?
C104 C105 H105 121.0 . . ?
C106 C105 C104 118.0(7) . . ?
C106 C105 H105 121.0 . . ?
C105 C106 H106 119.5 . . ?
C105 C106 C107 120.9(8) . . ?
C107 C106 H106 119.5 . . ?
C106 C107 H107 120.4 . . ?
C108 C107 C106 119.2(7) . . ?
C108 C107 H107 120.4 . . ?
N35 C108 C107 120.8(7) . . ?
N35 C108 C109 109.9(7) . . ?
C107 C108 C109 129.2(9) . . ?
N36 C109 C108 113.4(8) . . ?
N36 C109 C110 121.9(8) . . ?
C110 C109 C108 124.7(9) . . ?
C109 C110 H110 121.4 . . ?
C111 C110 C109 117.2(9) . . ?
C111 C110 H110 121.4 . . ?
C110 C111 H111 119.4 . . ?
C112 C111 C110 121.2(9) . . ?
C112 C111 H111 119.4 . . ?
C111 C112 H112 120.8 . . ?
C113 C112 C111 118.5(9) . . ?
C113 C112 H112 120.8 . . ?
N36 C113 C112 121.9(8) . . ?
N36 C113 H113 119.0 . . ?
C112 C113 H113 119.0 . . ?
F11 B1 F13 110.6(8) . . ?
F11 B1 F14 105.7(8) . . ?
F12 B1 F11 111.2(12) . . ?
F12 B1 F13 108.4(8) . . ?
F12 B1 F14 113.9(10) . . ?
F14 B1 F13 106.8(10) . . ?
F21 B2 F24 110.2(10) . . ?
F22 B2 F21 112.9(10) . . ?
F22 B2 F23 109.0(11) . . ?
F22 B2 F24 105.3(9) . . ?
F23 B2 F21 109.2(9) . . ?
F23 B2 F24 110.2(10) . . ?
F31 B3 F32 111.1(7) . . ?
F31 B3 F33 111.9(8) . . ?
F31 B3 F34 106.8(8) . . ?
F32 B3 F33 112.0(8) . . ?
F32 B3 F34 106.3(7) . . ?
F33 B3 F34 108.5(6) . . ?
F6 B0AA F5 94.1(9) . . ?
F1 B0AA F5 108.1(10) . . ?
F1 B0AA F6 114.4(9) . . ?
F1 B0AA F2 120.4(10) . . ?
F2 B0AA F5 101.1(9) . . ?
F2 B0AA F6 113.8(10) . . ?
C12A C0AA H0AA 117.7 . . ?
N34A C0AA C12A 124.7(9) . . ?
N34A C0AA H0AA 117.7 . . ?
N25 Fe3 N22 98.4(7) . . ?
N25 Fe3 N31 103.2(7) . . ?
N31 Fe3 N22 101.8(6) . . ?
N33 Fe3 N22 102.9(7) . . ?
N33 Fe3 N25 144.1(8) . . ?
N33 Fe3 N31 100.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -170.0(5) . . . . ?
Fe1 N1 C2 C1 172.7(4) . . . . ?
Fe1 N1 C2 C4 -4.1(7) . . . . ?
Fe1 N3 C4 C2 3.2(8) . . . . ?
Fe1 N3 C4 C5 -177.0(6) . . . . ?
Fe1 N3 C8 C7 175.2(6) . . . . ?
Fe1 N3 C8 C9 -2.4(8) . . . . ?
Fe1 N4 C9 C8 2.6(8) . . . . ?
Fe1 N4 C9 C10 -178.7(6) . . . . ?
Fe1 N4 C13 C12 179.5(6) . . . . ?
Fe1 N32 C93 C91 170.3(4) . . . . ?
Fe1 N32 C93 C104 -9.3(7) . . . . ?
Fe1 N35 C104 C93 3.1(7) . . . . ?
Fe1 N35 C104 C105 -174.3(5) . . . . ?
Fe1 N35 C108 C107 175.8(5) . . . . ?
Fe1 N35 C108 C109 -4.2(8) . . . . ?
Fe1 N36 C109 C108 -4.7(8) . . . . ?
Fe1 N36 C109 C110 176.9(6) . . . . ?
Fe1 N36 C113 C112 -176.3(6) . . . . ?
Fe2 N12 C33 C31 172.3(4) . . . . ?
Fe2 N12 C33 C44 -4.8(7) . . . . ?
Fe2 N15 C44 C33 3.7(7) . . . . ?
Fe2 N15 C44 C45 -175.1(5) . . . . ?
Fe2 N15 C48 C47 175.5(5) . . . . ?
Fe2 N15 C48 C49 -3.6(8) . . . . ?
Fe2 N16 C49 C48 -4.5(8) . . . . ?
Fe2 N16 C49 C50 178.3(6) . . . . ?
Fe2 N16 C53 C52 -176.7(6) . . . . ?
Fe2 N21 N22 C63 -171.9(5) . . . . ?
Fe2 N21 N22 Fe3 38.2(15) . . . . ?
Fe2 N21 C62 C61 173.1(5) . . . . ?
Fe2 N21 C62 C64 -5.0(7) . . . . ?
Fe2 N23 C64 C62 3.2(7) . . . . ?
Fe2 N23 C64 C65 -178.0(5) . . . . ?
Fe2 N23 C68 C67 178.9(5) . . . . ?
Fe2 N23 C68 C69 -1.0(7) . . . . ?
Fe2 N24 C69 C68 -1.9(7) . . . . ?
Fe2 N24 C69 C70 178.6(5) . . . . ?
Fe2 N24 C73 C72 -177.2(6) . . . . ?
N1 Fe1 N3 C4 -4.3(5) . . . . ?
N1 Fe1 N3 C8 -176.9(6) . . . . ?
N1 Fe1 N35 C104 -98.3(5) . . . . ?
N1 Fe1 N35 C108 88.0(5) . . . . ?
N1 N2 C3 C1 -2.5(7) . . . . ?
N1 N2 C3 C14 178.4(6) . . . . ?
N1 C2 C4 N3 0.8(8) . . . . ?
N1 C2 C4 C5 -179.1(7) . . . . ?
N2 N1 C2 C1 -1.6(7) . . . . ?
N2 N1 C2 C4 -178.4(5) . . . . ?
N2 C3 C14 N5 37.7(9) . . . . ?
N2 C3 C14 C15 -138.4(7) . . . . ?
N3 C4 C5 C6 3.1(11) . . . . ?
N3 C8 C9 N4 -0.2(9) . . . . ?
N3 C8 C9 C10 -178.9(7) . . . . ?
N4 Fe1 N3 C4 175.6(6) . . . . ?
N4 Fe1 N3 C8 3.1(5) . . . . ?
N4 Fe1 N35 C104 82.6(5) . . . . ?
N4 Fe1 N35 C108 -91.1(5) . . . . ?
N4 C9 C10 C11 -1.0(12) . . . . ?
N5 C14 C15 C16 0.5(11) . . . . ?
N5 C18 C19 N6 -16.2(9) . . . . ?
N5 C18 C19 C20 165.4(6) . . . . ?
N6 C19 C20 C21 -2.4(11) . . . . ?
N11 N12 C33 C31 -2.0(7) . . . . ?
N11 N12 C33 C44 -179.1(5) . . . . ?
N11 C32 C34 N13 31.2(9) . . . . ?
N11 C32 C34 C35 -149.1(6) . . . . ?
N12 Fe2 N15 C44 -5.1(5) . . . . ?
N12 Fe2 N15 C48 -177.8(5) . . . . ?
N12 Fe2 N23 C64 -98.5(5) . . . . ?
N12 Fe2 N23 C68 86.2(5) . . . . ?
N12 N11 C32 C31 -0.8(7) . . . . ?
N12 N11 C32 C34 178.3(6) . . . . ?
N12 C33 C44 N15 0.9(8) . . . . ?
N12 C33 C44 C45 179.7(7) . . . . ?
N13 C34 C35 C36 -1.3(10) . . . . ?
N13 C38 C39 N14 -3.2(10) . . . . ?
N13 C38 C39 C40 -179.4(6) . . . . ?
N14 C39 C40 C41 0.9(12) . . . . ?
N15 C44 C45 C46 1.1(11) . . . . ?
N15 C48 C49 N16 5.1(9) . . . . ?
N15 C48 C49 C50 -177.8(7) . . . . ?
N16 Fe2 N15 C44 173.8(5) . . . . ?
N16 Fe2 N15 C48 1.1(5) . . . . ?
N16 Fe2 N23 C64 83.4(5) . . . . ?
N16 Fe2 N23 C68 -91.9(5) . . . . ?
N16 C49 C50 C51 -2.7(13) . . . . ?
N21 Fe2 N15 C44 -98.7(5) . . . . ?
N21 Fe2 N15 C48 88.5(5) . . . . ?
N21 Fe2 N23 C64 -4.7(5) . . . . ?
N21 Fe2 N23 C68 -180.0(5) . . . . ?
N21 N22 C63 C61 -2.9(8) . . . . ?
N21 N22 C63 C74 -179.5(6) . . . . ?
N21 N22 C63 Fe3 -166.2(7) . . . . ?
N21 C62 C64 N23 1.3(8) . . . . ?
N21 C62 C64 C65 -177.3(6) . . . . ?
N22 N21 C62 C61 -3.8(7) . . . . ?
N22 N21 C62 C64 178.0(5) . . . . ?
N22 C63 C74 N25 33.1(10) . . . . ?
N22 C63 C74 C75 -147.3(7) . . . . ?
N22 C63 C74 Fe3 11.2(7) . . . . ?
N23 C64 C65 C66 0.4(10) . . . . ?
N23 C68 C69 N24 1.8(8) . . . . ?
N23 C68 C69 C70 -178.7(7) . . . . ?
N24 Fe2 N15 C44 82.0(5) . . . . ?
N24 Fe2 N15 C48 -90.8(5) . . . . ?
N24 Fe2 N23 C64 175.3(5) . . . . ?
N24 Fe2 N23 C68 0.0(5) . . . . ?
N24 C69 C70 C71 -2.5(11) . . . . ?
N25 C74 C75 C76 -3.8(12) . . . . ?
N25 C78 C79 N26 0.6(11) . . . . ?
N25 C78 C79 C80 -178.1(7) . . . . ?
N26 C79 C80 C81 1.0(13) . . . . ?
N31 N32 C93 C91 -1.7(7) . . . . ?
N31 N32 C93 C104 178.7(5) . . . . ?
N31 C92 C94 N33 34.9(9) . . . . ?
N31 C92 C94 C95 -143.1(8) . . . . ?
N31 C92 C94 Fe3 10.9(6) . . . . ?
N32 Fe1 N3 C4 -96.4(5) . . . . ?
N32 Fe1 N3 C8 91.0(5) . . . . ?
N32 Fe1 N35 C104 -6.4(5) . . . . ?
N32 Fe1 N35 C108 179.9(5) . . . . ?
N32 N31 C92 C91 0.1(8) . . . . ?
N32 N31 C92 C94 175.0(5) . . . . ?
N32 N31 C92 Fe3 -171.9(7) . . . . ?
N32 C93 C104 N35 4.2(8) . . . . ?
N32 C93 C104 C105 -178.6(6) . . . . ?
N33 C94 C95 C96 1.9(13) . . . . ?
N33 C98 C99A N34A -15.6(12) . . . . ?
N33 C98 C99A C10B 164.2(8) . . . . ?
N35 C104 C105 C106 -1.0(10) . . . . ?
N35 C108 C109 N36 5.5(9) . . . . ?
N35 C108 C109 C110 -176.2(7) . . . . ?
N36 Fe1 N3 C4 83.4(5) . . . . ?
N36 Fe1 N3 C8 -89.2(5) . . . . ?
N36 Fe1 N35 C104 175.1(5) . . . . ?
N36 Fe1 N35 C108 1.5(5) . . . . ?
N36 C109 C110 C111 -1.5(12) . . . . ?
C1 C2 C4 N3 -174.6(8) . . . . ?
C1 C2 C4 C5 5.5(14) . . . . ?
C1 C3 C14 N5 -141.1(7) . . . . ?
C1 C3 C14 C15 42.8(11) . . . . ?
C2 N1 N2 C3 2.6(7) . . . . ?
C2 C1 C3 N2 1.4(8) . . . . ?
C2 C1 C3 C14 -179.7(7) . . . . ?
C2 C4 C5 C6 -177.1(7) . . . . ?
C3 C1 C2 N1 0.1(8) . . . . ?
C3 C1 C2 C4 175.6(8) . . . . ?
C3 C14 C15 C16 176.3(7) . . . . ?
C4 N3 C8 C7 2.3(10) . . . . ?
C4 N3 C8 C9 -175.3(6) . . . . ?
C4 C5 C6 C7 -0.2(12) . . . . ?
C5 C6 C7 C8 -1.5(12) . . . . ?
C6 C7 C8 N3 0.4(12) . . . . ?
C6 C7 C8 C9 177.5(8) . . . . ?
C7 C8 C9 N4 -177.6(7) . . . . ?
C7 C8 C9 C10 3.7(13) . . . . ?
C8 N3 C4 C2 176.0(6) . . . . ?
C8 N3 C4 C5 -4.1(10) . . . . ?
C8 C9 C10 C11 177.6(8) . . . . ?
C9 N4 C13 C12 1.0(11) . . . . ?
C9 C10 C11 C12 1.1(14) . . . . ?
C10 C11 C12 C13 -0.3(14) . . . . ?
C11 C12 C13 N4 -0.8(13) . . . . ?
C13 N4 C9 C8 -178.7(6) . . . . ?
C13 N4 C9 C10 -0.1(11) . . . . ?
C14 N5 C18 C17 0.5(9) . . . . ?
C14 N5 C18 C19 177.9(6) . . . . ?
C14 C15 C16 C17 -0.1(11) . . . . ?
C15 C16 C17 C18 0.0(11) . . . . ?
C16 C17 C18 N5 -0.2(10) . . . . ?
C16 C17 C18 C19 -177.5(6) . . . . ?
C17 C18 C19 N6 161.2(6) . . . . ?
C17 C18 C19 C20 -17.2(10) . . . . ?
C18 N5 C14 C3 -176.7(6) . . . . ?
C18 N5 C14 C15 -0.7(10) . . . . ?
C18 C19 C20 C21 176.0(7) . . . . ?
C19 N6 C23 C22 -1.2(12) . . . . ?
C19 C20 C21 C22 0.6(11) . . . . ?
C20 C21 C22 C23 0.8(12) . . . . ?
C21 C22 C23 N6 -0.6(13) . . . . ?
C23 N6 C19 C18 -175.9(7) . . . . ?
C23 N6 C19 C20 2.6(10) . . . . ?
C31 C32 C34 N13 -149.9(7) . . . . ?
C31 C32 C34 C35 29.8(11) . . . . ?
C31 C33 C44 N15 -175.2(7) . . . . ?
C31 C33 C44 C45 3.6(13) . . . . ?
C32 N11 N12 Fe2 -170.4(5) . . . . ?
C32 N11 N12 C33 1.6(7) . . . . ?
C32 C31 C33 N12 1.5(8) . . . . ?
C32 C31 C33 C44 177.7(7) . . . . ?
C32 C34 C35 C36 178.9(7) . . . . ?
C33 C31 C32 N11 -0.5(8) . . . . ?
C33 C31 C32 C34 -179.4(7) . . . . ?
C33 C44 C45 C46 -177.6(7) . . . . ?
C34 N13 C38 C37 -1.5(10) . . . . ?
C34 N13 C38 C39 177.3(6) . . . . ?
C34 C35 C36 C37 1.0(11) . . . . ?
C35 C36 C37 C38 -0.9(11) . . . . ?
C36 C37 C38 N13 1.2(11) . . . . ?
C36 C37 C38 C39 -177.5(7) . . . . ?
C37 C38 C39 N14 175.5(7) . . . . ?
C37 C38 C39 C40 -0.7(11) . . . . ?
C38 N13 C34 C32 -178.7(6) . . . . ?
C38 N13 C34 C35 1.6(9) . . . . ?
C38 C39 C40 C41 176.9(7) . . . . ?
C39 N14 C43 C42 1.4(14) . . . . ?
C39 C40 C41 C42 0.0(13) . . . . ?
C40 C41 C42 C43 -0.3(14) . . . . ?
C41 C42 C43 N14 -0.4(15) . . . . ?
C43 N14 C39 C38 -177.7(7) . . . . ?
C43 N14 C39 C40 -1.6(12) . . . . ?
C44 N15 C48 C47 2.6(10) . . . . ?
C44 N15 C48 C49 -176.5(6) . . . . ?
C44 C45 C46 C47 -0.2(12) . . . . ?
C45 C46 C47 C48 0.5(12) . . . . ?
C46 C47 C48 N15 -1.7(11) . . . . ?
C46 C47 C48 C49 177.2(8) . . . . ?
C47 C48 C49 N16 -173.8(7) . . . . ?
C47 C48 C49 C50 3.2(13) . . . . ?
C48 N15 C44 C33 176.5(6) . . . . ?
C48 N15 C44 C45 -2.4(10) . . . . ?
C48 C49 C50 C51 -179.6(8) . . . . ?
C49 N16 C53 C52 1.0(12) . . . . ?
C49 C50 C51 C52 3.7(15) . . . . ?
C50 C51 C52 C53 -2.4(15) . . . . ?
C51 C52 C53 N16 0.0(14) . . . . ?
C53 N16 C49 C48 177.5(7) . . . . ?
C53 N16 C49 C50 0.3(11) . . . . ?
C61 C62 C64 N23 -176.2(8) . . . . ?
C61 C62 C64 C65 5.2(13) . . . . ?
C61 C63 C74 N25 -142.7(8) . . . . ?
C61 C63 C74 C75 36.9(12) . . . . ?
C61 C63 C74 Fe3 -164.6(9) . . . . ?
C62 N21 N22 C63 4.1(7) . . . . ?
C62 N21 N22 Fe3 -145.8(12) . . . . ?
C62 C61 C63 N22 0.5(8) . . . . ?
C62 C61 C63 C74 176.8(7) . . . . ?
C62 C61 C63 Fe3 35.6(19) . . . . ?
C62 C64 C65 C66 178.9(7) . . . . ?
C63 C61 C62 N21 2.1(8) . . . . ?
C63 C61 C62 C64 179.6(8) . . . . ?
C63 C74 C75 C76 176.7(7) . . . . ?
C64 N23 C68 C67 3.6(9) . . . . ?
C64 N23 C68 C69 -176.3(5) . . . . ?
C64 C65 C66 C67 1.2(11) . . . . ?
C65 C66 C67 C68 -0.4(10) . . . . ?
C66 C67 C68 N23 -2.0(10) . . . . ?
C66 C67 C68 C69 177.9(6) . . . . ?
C67 C68 C69 N24 -178.1(6) . . . . ?
C67 C68 C69 C70 1.4(11) . . . . ?
C68 N23 C64 C62 178.5(6) . . . . ?
C68 N23 C64 C65 -2.8(9) . . . . ?
C68 C69 C70 C71 178.1(7) . . . . ?
C69 N24 C73 C72 0.3(10) . . . . ?
C69 C70 C71 C72 2.9(12) . . . . ?
C70 C71 C72 C73 -1.8(12) . . . . ?
C71 C72 C73 N24 0.3(12) . . . . ?
C73 N24 C69 C68 -179.7(6) . . . . ?
C73 N24 C69 C70 0.8(10) . . . . ?
C74 N25 C78 C77 -1.9(11) . . . . ?
C74 N25 C78 C79 179.4(6) . . . . ?
C74 N25 Fe3 N22 18.7(7) . . . . ?
C74 N25 Fe3 N31 123.0(6) . . . . ?
C74 N25 Fe3 N33 -107.4(15) . . . . ?
C74 C75 C76 C77 2.0(13) . . . . ?
C75 C76 C77 C78 -0.3(14) . . . . ?
C76 C77 C78 N25 0.2(13) . . . . ?
C76 C77 C78 C79 178.8(9) . . . . ?
C77 C78 C79 N26 -178.1(8) . . . . ?
C77 C78 C79 C80 3.2(13) . . . . ?
C78 N25 C74 C63 -176.7(6) . . . . ?
C78 N25 C74 C75 3.7(10) . . . . ?
C78 N25 C74 Fe3 -146.9(8) . . . . ?
C78 N25 Fe3 N22 159.7(8) . . . . ?
C78 N25 Fe3 N31 -96.0(9) . . . . ?
C78 N25 Fe3 N33 34(2) . . . . ?
C78 C79 C80 C81 179.7(8) . . . . ?
C79 N26 C83 C82 0.1(17) . . . . ?
C79 C80 C81 C82 -0.3(14) . . . . ?
C80 C81 C82 C83 -0.5(15) . . . . ?
C81 C82 C83 N26 0.6(16) . . . . ?
C83 N26 C79 C78 -179.7(9) . . . . ?
C83 N26 C79 C80 -0.9(14) . . . . ?
C91 C92 C94 N33 -151.2(7) . . . . ?
C91 C92 C94 C95 30.9(12) . . . . ?
C91 C92 C94 Fe3 -175.1(8) . . . . ?
C91 C93 C104 N35 -175.3(7) . . . . ?
C91 C93 C104 C105 2.0(13) . . . . ?
C92 N31 N32 Fe1 -168.4(5) . . . . ?
C92 N31 N32 C93 1.0(7) . . . . ?
C92 C91 C93 N32 1.7(7) . . . . ?
C92 C91 C93 C104 -178.8(7) . . . . ?
C92 C94 C95 C96 179.7(7) . . . . ?
C93 C91 C92 N31 -1.1(8) . . . . ?
C93 C91 C92 C94 -175.4(7) . . . . ?
C93 C91 C92 Fe3 19(2) . . . . ?
C93 C104 C105 C106 -177.9(7) . . . . ?
C94 N33 C98 C97 0.8(11) . . . . ?
C94 N33 C98 C99A 177.3(7) . . . . ?
C94 N33 Fe3 N22 126.5(6) . . . . ?
C94 N33 Fe3 N25 -108.6(15) . . . . ?
C94 N33 Fe3 N31 21.8(7) . . . . ?
C94 C95 C96 C97 -2.5(13) . . . . ?
C95 C96 C97 C98 2.3(14) . . . . ?
C96 C97 C98 N33 -1.5(13) . . . . ?
C96 C97 C98 C99A -178.0(8) . . . . ?
C97 C98 C99A N34A 161.1(8) . . . . ?
C97 C98 C99A C10B -19.2(13) . . . . ?
C98 N33 C94 C92 -178.9(6) . . . . ?
C98 N33 C94 C95 -1.1(12) . . . . ?
C98 N33 C94 Fe3 -146.7(9) . . . . ?
C98 N33 Fe3 N22 -93.9(9) . . . . ?
C98 N33 Fe3 N25 31(2) . . . . ?
C98 N33 Fe3 N31 161.3(7) . . . . ?
C98 C99A N34A C0AA 179.9(10) . . . . ?
C98 C99A C10B C11A 177.9(10) . . . . ?
C99A N34A C0AA C12A 1(2) . . . . ?
C11A C12A C0AA N34A 1(2) . . . . ?
C12A C11A C10B C99A 4(2) . . . . ?
N34A C99A C10B C11A -2.4(16) . . . . ?
C10B C99A N34A C0AA 0.1(16) . . . . ?
C10B C11A C12A C0AA -3(2) . . . . ?
C104 N35 C108 C107 2.0(10) . . . . ?
C104 N35 C108 C109 -178.0(6) . . . . ?
C104 C105 C106 C107 1.1(11) . . . . ?
C105 C106 C107 C108 0.2(11) . . . . ?
C106 C107 C108 N35 -1.8(11) . . . . ?
C106 C107 C108 C109 178.2(7) . . . . ?
C107 C108 C109 N36 -174.4(7) . . . . ?
C107 C108 C109 C110 3.9(13) . . . . ?
C108 N35 C104 C93 176.9(6) . . . . ?
C108 N35 C104 C105 -0.5(10) . . . . ?
C108 C109 C110 C111 -179.7(7) . . . . ?
C109 N36 C113 C112 -0.6(12) . . . . ?
C109 C110 C111 C112 1.9(13) . . . . ?
C110 C111 C112 C113 -1.7(14) . . . . ?
C111 C112 C113 N36 1.0(13) . . . . ?
C113 N36 C109 C108 179.2(6) . . . . ?
C113 N36 C109 C110 0.9(11) . . . . ?
Fe3 N22 C63 C61 163.3(7) . . . . ?
Fe3 N22 C63 C74 -13.3(8) . . . . ?
Fe3 N25 C74 C63 -29.8(8) . . . . ?
Fe3 N25 C74 C75 150.6(8) . . . . ?
Fe3 N25 C78 C77 -137.1(10) . . . . ?
Fe3 N25 C78 C79 44.1(12) . . . . ?
Fe3 N31 N32 Fe1 31.3(17) . . . . ?
Fe3 N31 N32 C93 -159.3(13) . . . . ?
Fe3 N31 C92 C91 172.0(6) . . . . ?
Fe3 N31 C92 C94 -13.1(8) . . . . ?
Fe3 N33 C94 C92 -32.3(8) . . . . ?
Fe3 N33 C94 C95 145.6(9) . . . . ?
Fe3 N33 C98 C97 -133.0(9) . . . . ?
Fe3 N33 C98 C99A 43.6(12) . . . . ?
Fe3 C63 C74 N25 21.9(6) . . . . ?
Fe3 C63 C74 C75 -158.5(8) . . . . ?
Fe3 C74 C75 C76 52(2) . . . . ?
Fe3 C92 C94 N33 23.9(6) . . . . ?
Fe3 C92 C94 C95 -154.0(8) . . . . ?
Fe3 C94 C95 C96 64.1(17) . . . . ?

_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_TR_2017_Fe3_390nm_05mj_-1ns
_database_code_depnum_ccdc_archive 'CCDC 1942210'
loop_
_audit_author_name
_audit_author_address
'jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_05mj_-1ns 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT020_TR_2017_Fe3_390nm_05mj_-1ns 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.306 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_05mj_-1ns 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.89 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
# Added during the CSD deposition process: Sunday 21 July 2019 03:56 PM
# end Validation Reply Form

_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_name_systematic        
"[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)"
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe2.90 N28'
_chemical_formula_weight         2177.07
_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 0.0052 0.0023 '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 0.0023 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0249 0.0146 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3667 1.1276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0095 0.0046 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0546(4)
_cell_length_b                   14.5151(4)
_cell_length_c                   24.3279(6)
_cell_angle_alpha                91.319(2)
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                107.594(2)
_cell_volume                     4695.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3063
_diffrn_reflns_av_unetI/netI     0.5319
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            237585
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         0.968
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.830
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9448
_reflns_number_total             18237
_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       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0100(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         18237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2671
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      0.956
_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)+(0.1320P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Fe03(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00V(H00V), C019(H019), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C022(H022),
 C024(H024), C025(H025), C027(H027), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02N(H02N),
 C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03A),
 C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03X(H03X)
3.b Idealised Me refined as rotating group:
 C03H(H03H,H03N,H03V), C040(H04A,H04B,H04C), C044(H04D,H04E,H04F), C046(H04G,
 H04H,H04I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe01 Fe 0.66602(4) 0.58203(4) 0.85165(3) 0.04601(19) Uani 1 1 d . . . . .
Fe02 Fe 0.75282(5) 0.42041(4) 0.62470(3) 0.0488(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90293(5) 0.69646(4) 0.73367(3) 0.0423(2) Uani 0.9 1 d . . P . .
F004 F 0.8669(2) 0.95145(19) 0.56828(11) 0.0640(7) Uani 1 1 d . . . . .
F005 F 0.8323(2) 0.97507(19) 0.47685(12) 0.0644(7) Uani 1 1 d . . . . .
F006 F 0.3849(2) 0.7320(2) 0.63910(13) 0.0758(9) Uani 1 1 d . . . . .
F007 F 0.2787(2) 0.6995(2) 0.55808(13) 0.0786(9) Uani 1 1 d . . . . .
F008 F 0.7075(2) 0.8884(2) 0.52385(13) 0.0744(8) Uani 1 1 d . . . . .
F009 F 0.8321(2) 0.1070(2) 0.84707(14) 0.0824(10) Uani 1 1 d . . . . .
F00A F 0.8304(3) 0.8252(2) 0.50374(14) 0.0848(10) Uani 1 1 d . . . . .
F00B F 0.4096(2) 0.6396(3) 0.56702(14) 0.0855(10) Uani 1 1 d . . . . .
N00C N 0.6633(2) 0.4682(2) 0.88862(15) 0.0462(8) Uani 1 1 d . . . . .
F00D F 1.4254(3) 0.8246(3) 0.87051(15) 0.0918(10) Uani 1 1 d . . . . .
F00E F 0.9442(3) 0.1089(2) 0.92082(14) 0.0908(11) Uani 1 1 d . . . . .
F00F F 1.2713(2) 0.7662(2) 0.90015(16) 0.0866(10) Uani 1 1 d . . . . .
F00G F 0.8042(3) 0.1530(2) 0.93199(15) 0.0893(10) Uani 1 1 d . . . . .
F00H F 0.9291(2) 0.2496(2) 0.89126(15) 0.0861(10) Uani 1 1 d . . . . .
F00I F 0.2826(2) 0.5826(2) 0.61714(14) 0.0837(9) Uani 1 1 d . . . . .
F00J F 1.3451(2) 0.9272(2) 0.90028(15) 0.0831(9) Uani 1 1 d . . . . .
N00K N 0.5418(3) 0.5648(2) 0.88948(15) 0.0479(9) Uani 1 1 d . . . . .
N00L N 0.7252(3) 0.5433(2) 0.64596(16) 0.0500(9) Uani 1 1 d . . . . .
N00M N 0.8298(3) 0.4926(3) 0.56789(17) 0.0546(10) Uani 1 1 d . . . . .
N00N N 0.6589(2) 0.6972(2) 0.81884(15) 0.0462(8) Uani 1 1 d . . . . .
N00O N 1.0320(3) 0.6505(2) 0.74618(16) 0.0485(9) Uani 1 1 d . . . . .
N00P N 0.5769(2) 0.5271(2) 0.78276(15) 0.0446(8) Uani 1 1 d . . . . .
N00Q N 0.8363(3) 0.8082(3) 0.72212(17) 0.0539(9) Uani 1 1 d . . . . .
N00R N 0.4363(3) 0.2847(2) 0.67582(16) 0.0503(9) Uani 1 1 d . . . . .
N00S N 0.7903(2) 0.5577(2) 0.82842(15) 0.0447(8) Uani 1 1 d . . . . .
N00T N 0.6420(3) 0.3138(2) 0.72023(15) 0.0489(9) Uani 1 1 d . . . . .
H00T H 0.580212 0.312783 0.708580 0.059 Uiso 1 1 calc R . . . .
N00U N 0.8855(3) 0.4363(3) 0.65828(17) 0.0528(9) Uani 1 1 d . . . . .
N00V N 0.5262(3) 0.4392(2) 0.75738(15) 0.0472(9) Uani 1 1 d . . . . .
H00V H 0.533815 0.384203 0.768267 0.057 Uiso 1 1 calc R . . . .
N00W N 0.7767(3) 0.6315(2) 0.67196(16) 0.0498(9) Uani 1 1 d . . . . .
N00X N 0.7553(3) 0.6785(3) 0.90855(16) 0.0496(9) Uani 1 1 d . . . . .
N00Y N 0.7338(3) 0.2895(3) 0.58865(16) 0.0527(9) Uani 1 1 d . . . . .
N00Z N 0.7230(3) 0.3578(2) 0.69447(16) 0.0510(9) Uani 1 1 d . . . . .
N010 N 0.5127(3) 0.2545(2) 0.80276(16) 0.0518(9) Uani 1 1 d . . . . .
N011 N 0.8700(3) 0.6027(2) 0.80091(15) 0.0480(9) Uani 1 1 d . . . . .
N012 N 0.6201(3) 0.3941(3) 0.58714(16) 0.0515(9) Uani 1 1 d . . . . .
N013 N 1.0009(3) 0.7570(3) 0.66697(18) 0.0578(10) Uani 1 1 d . . . . .
N014 N 0.9934(3) 0.8254(3) 0.79561(17) 0.0557(10) Uani 1 1 d . . . . .
N015 N 1.1149(3) 0.4892(3) 0.95973(18) 0.0656(11) Uani 1 1 d . . . . .
N016 N 0.5077(3) 0.1307(3) 0.67618(18) 0.0603(10) Uani 1 1 d . . . . .
F017 F 1.4077(3) 0.8409(3) 0.96051(15) 0.0999(11) Uani 1 1 d . . . . .
C018 C 0.5918(3) 0.2212(3) 0.80021(19) 0.0479(10) Uani 1 1 d . . . . .
C019 C 0.4816(3) 0.6221(3) 0.88876(19) 0.0494(10) Uani 1 1 d . . . . .
H019 H 0.502107 0.682184 0.871899 0.059 Uiso 1 1 calc R . . . .
C01A C 0.5443(3) 0.5911(3) 0.75193(19) 0.0466(10) Uani 1 1 d . . . . .
C01B C 0.5909(3) 0.6910(3) 0.77333(19) 0.0470(10) Uani 1 1 d . . . . .
C01C C 0.5850(3) 0.4255(3) 0.91762(19) 0.0477(10) Uani 1 1 d . . . . .
C01D C 0.8173(3) 0.4873(3) 0.85665(18) 0.0469(10) Uani 1 1 d . . . . .
C01E C 0.7405(3) 0.4304(3) 0.88854(19) 0.0467(10) Uani 1 1 d . . . . .
C01F C 0.6391(3) 0.5526(3) 0.61694(19) 0.0472(10) Uani 1 1 d . . . . .
C01G C 0.7084(3) 0.7834(3) 0.84546(19) 0.0493(10) Uani 1 1 d . . . . .
C01H C 0.3767(3) 0.2023(3) 0.6469(2) 0.0510(11) Uani 1 1 d . . . . .
N01I N 0.3592(3) 0.3296(3) 0.80949(19) 0.0639(11) Uani 1 1 d . . . . .
C01J C 0.5127(3) 0.4802(3) 0.91581(18) 0.0465(10) Uani 1 1 d . . . . .
C01K C 0.3991(3) 0.3596(3) 0.67973(19) 0.0489(10) Uani 1 1 d . . . . .
C01L C 1.1009(3) 0.5628(4) 0.9627(2) 0.0583(12) Uani 1 1 d . . . . .
C01M C 0.4624(3) 0.4469(3) 0.71309(19) 0.0488(10) Uani 1 1 d . . . . .
C01N C 0.5706(3) 0.7726(3) 0.75295(19) 0.0496(11) Uani 1 1 d . . . . .
H01N H 0.523741 0.767960 0.721005 0.060 Uiso 1 1 calc R . . . .
C01O C 0.4231(3) 0.4521(3) 0.9395(2) 0.0513(11) Uani 1 1 d . . . . .
H01O H 0.404654 0.393223 0.957748 0.062 Uiso 1 1 calc R . . . .
C01P C 0.4715(3) 0.5432(3) 0.70836(19) 0.0491(10) Uani 1 1 d . . . . .
H01P H 0.436170 0.571112 0.681461 0.059 Uiso 1 1 calc R . . . .
C01Q C 0.7615(3) 0.7927(3) 0.67980(19) 0.0494(11) Uani 1 1 d . . . . .
C01R C 0.5815(3) 0.3419(3) 0.94491(18) 0.0500(10) Uani 1 1 d . . . . .
H01R H 0.525998 0.311466 0.964144 0.060 Uiso 1 1 calc R . . . .
C01S C 0.5745(3) 0.3071(3) 0.5598(2) 0.0537(11) Uani 1 1 d . . . . .
C01T C 0.4205(3) 0.1201(3) 0.64317(19) 0.0493(10) Uani 1 1 d . . . . .
C01U C 0.6913(3) 0.8682(3) 0.82740(19) 0.0515(11) Uani 1 1 d . . . . .
H01U H 0.726585 0.928953 0.846285 0.062 Uiso 1 1 calc R . . . .
C01V C 0.3926(3) 0.5978(3) 0.91110(19) 0.0507(11) Uani 1 1 d . . . . .
H01V H 0.352420 0.640057 0.909407 0.061 Uiso 1 1 calc R . . . .
C01W C 0.7229(3) 0.6934(3) 0.65734(19) 0.0494(11) Uani 1 1 d . . . . .
C01X C 0.8026(3) 0.3437(3) 0.7259(2) 0.0506(11) Uani 1 1 d . . . . .
C01Y C 0.7704(3) 0.7721(3) 0.8956(2) 0.0522(11) Uani 1 1 d . . . . .
C01Z C 0.7405(3) 0.3475(3) 0.91552(19) 0.0503(11) Uani 1 1 d . . . . .
H01Z H 0.794855 0.321575 0.914650 0.060 Uiso 1 1 calc R . . . .
C020 C 0.3738(3) 0.0367(3) 0.6088(2) 0.0563(12) Uani 1 1 d . . . . .
H020 H 0.312969 0.030671 0.585744 0.068 Uiso 1 1 calc R . . . .
C021 C 0.8981(3) 0.3887(3) 0.7055(2) 0.0516(11) Uani 1 1 d . . . . .
C022 C 0.6608(3) 0.3035(3) 0.94358(19) 0.0509(11) Uani 1 1 d . . . . .
H022 H 0.659642 0.246501 0.962222 0.061 Uiso 1 1 calc R . . . .
C023 C 1.1142(3) 0.6913(3) 0.72037(19) 0.0515(11) Uani 1 1 d . . . . .
C024 C 0.6358(3) 0.6459(3) 0.62287(19) 0.0520(11) Uani 1 1 d . . . . .
H024 H 0.585416 0.671878 0.607000 0.062 Uiso 1 1 calc R . . . .
C025 C 0.2821(3) 0.1945(3) 0.6219(2) 0.0542(11) Uani 1 1 d . . . . .
H025 H 0.242086 0.135555 0.602671 0.065 Uiso 1 1 calc R . . . .
C026 C 0.4368(3) 0.2066(3) 0.8322(2) 0.0525(11) Uani 1 1 d . . . . .
C027 C 0.4176(3) -0.0375(3) 0.6089(2) 0.0558(12) Uani 1 1 d . . . . .
H027 H 0.386549 -0.095130 0.586189 0.067 Uiso 1 1 calc R . . . .
C028 C 0.6675(3) 0.2714(3) 0.76608(18) 0.0464(10) Uani 1 1 d . . . . .
C029 C 0.3499(3) 0.2445(3) 0.8329(2) 0.0562(12) Uani 1 1 d . . . . .
C02A C 0.6218(3) 0.8621(3) 0.7813(2) 0.0538(11) Uani 1 1 d . . . . .
H02A H 0.608835 0.919143 0.768823 0.065 Uiso 1 1 calc R . . . .
C02B C 0.9135(3) 0.4872(3) 0.84964(19) 0.0491(11) Uani 1 1 d . . . . .
H02B H 0.949606 0.446532 0.865309 0.059 Uiso 1 1 calc R . . . .
C02C C 0.4296(4) 0.3561(3) 0.5332(2) 0.0582(12) Uani 1 1 d . . . . .
H02C H 0.363110 0.342464 0.515047 0.070 Uiso 1 1 calc R . . . .
C02D C 0.8744(3) 0.7349(3) 0.9899(2) 0.0565(12) Uani 1 1 d . . . . .
H02D H 0.908058 0.719725 1.022785 0.068 Uiso 1 1 calc R . . . .
C02E C 1.0384(3) 0.5964(3) 0.79072(19) 0.0507(11) Uani 1 1 d . . . . .
C02F C 0.5741(3) 0.4638(3) 0.5868(2) 0.0526(11) Uani 1 1 d . . . . .
C02G C 0.8066(3) 0.6622(3) 0.9551(2) 0.0520(11) Uani 1 1 d . . . . .
H02G H 0.795831 0.597039 0.964769 0.062 Uiso 1 1 calc R . . . .
C02H C 0.4781(3) 0.4468(3) 0.5601(2) 0.0552(11) Uani 1 1 d . . . . .
H02H H 0.445906 0.495723 0.559926 0.066 Uiso 1 1 calc R . . . .
C02I C 0.3048(3) 0.3578(3) 0.6539(2) 0.0559(12) Uani 1 1 d . . . . .
H02I H 0.282157 0.413075 0.656025 0.067 Uiso 1 1 calc R . . . .
C02J C 0.8399(3) 0.8497(3) 0.9286(2) 0.0519(11) Uani 1 1 d . . . . .
H02J H 0.850577 0.914537 0.918381 0.062 Uiso 1 1 calc R . . . .
C02K C 0.6391(3) 0.2455(3) 0.5617(2) 0.0539(11) Uani 1 1 d . . . . .
C02L C 0.9315(3) 0.5219(3) 0.5812(2) 0.0557(12) Uani 1 1 d . . . . .
C02M C 0.9441(3) 0.5603(3) 0.81450(19) 0.0492(10) Uani 1 1 d . . . . .
C02N C 1.1649(3) 0.7835(3) 0.6368(2) 0.0537(11) Uani 1 1 d . . . . .
H02N H 1.230324 0.776932 0.642924 0.064 Uiso 1 1 calc R . . . .
C02O C 0.8922(3) 0.8298(3) 0.9760(2) 0.0585(12) Uani 1 1 d . . . . .
H02O H 0.939780 0.880797 0.998702 0.070 Uiso 1 1 calc R . . . .
C02P C 0.3616(3) 0.5102(3) 0.9364(2) 0.0544(11) Uani 1 1 d . . . . .
H02P H 0.299107 0.490959 0.951157 0.065 Uiso 1 1 calc R . . . .
C02Q C 0.9603(3) 0.9036(3) 0.7930(2) 0.0554(12) Uani 1 1 d . . . . .
C02R C 0.9636(3) 0.4804(3) 0.6313(2) 0.0567(12) Uani 1 1 d . . . . .
C02S C 0.6017(4) 0.1407(3) 0.8287(2) 0.0576(12) Uani 1 1 d . . . . .
H02S H 0.659392 0.119885 0.827486 0.069 Uiso 1 1 calc R . . . .
C02T C 0.4777(3) 0.2858(4) 0.5328(2) 0.0594(12) Uani 1 1 d . . . . .
H02T H 0.444948 0.224056 0.514396 0.071 Uiso 1 1 calc R . . . .
C02U C 0.7313(4) 0.8704(3) 0.6589(2) 0.0567(12) Uani 1 1 d . . . . .
H02U H 0.680313 0.860110 0.628413 0.068 Uiso 1 1 calc R . . . .
C02V C 1.0943(3) 0.7470(3) 0.6736(2) 0.0526(11) Uani 1 1 d . . . . .
C02W C 0.9970(3) 0.9811(3) 0.8327(2) 0.0620(13) Uani 1 1 d . . . . .
H02W H 0.972134 1.035088 0.830022 0.074 Uiso 1 1 calc R . . . .
C02X C 0.7926(4) 0.5238(3) 0.5204(2) 0.0557(12) Uani 1 1 d . . . . .
H02X H 0.722024 0.501986 0.509615 0.067 Uiso 1 1 calc R . . . .
C02Y C 0.6109(4) 0.1507(3) 0.5390(2) 0.0617(13) Uani 1 1 d . . . . .
H02Y H 0.544246 0.120621 0.521912 0.074 Uiso 1 1 calc R . . . .
C02Z C 1.2067(3) 0.6787(3) 0.7393(2) 0.0582(12) Uani 1 1 d . . . . .
H02Z H 1.264320 0.706817 0.721104 0.070 Uiso 1 1 calc R . . . .
C030 C 1.1296(3) 0.5831(3) 0.8111(2) 0.0548(11) Uani 1 1 d . . . . .
H030 H 1.134341 0.546231 0.842463 0.066 Uiso 1 1 calc R . . . .
C031 C 0.7725(3) 0.2899(3) 0.77103(19) 0.0500(11) Uani 1 1 d . . . . .
H031 H 0.813572 0.270118 0.798958 0.060 Uiso 1 1 calc R . . . .
C032 C 0.8800(3) 0.8982(3) 0.7473(2) 0.0549(12) Uani 1 1 d . . . . .
C033 C 1.2129(3) 0.6248(3) 0.7846(2) 0.0565(12) Uani 1 1 d . . . . .
H033 H 1.275616 0.616212 0.797833 0.068 Uiso 1 1 calc R . . . .
C034 C 0.8007(4) 0.2385(3) 0.5904(2) 0.0578(12) Uani 1 1 d . . . . .
H034 H 0.866709 0.268248 0.608487 0.069 Uiso 1 1 calc R . . . .
C035 C 0.5249(3) 0.0927(3) 0.8585(2) 0.0562(12) Uani 1 1 d . . . . .
H035 H 0.529002 0.038053 0.878230 0.067 Uiso 1 1 calc R . . . .
C036 C 0.8499(4) 0.9763(3) 0.7279(2) 0.0598(13) Uani 1 1 d . . . . .
H036 H 0.879774 1.039194 0.745455 0.072 Uiso 1 1 calc R . . . .
C037 C 0.2448(3) 0.2722(3) 0.6247(2) 0.0590(12) Uani 1 1 d . . . . .
H037 H 0.179614 0.267433 0.607147 0.071 Uiso 1 1 calc R . . . .
N038 N 0.6356(3) 0.7816(4) 1.0038(2) 0.0798(14) Uani 1 1 d . . . . .
C039 C 0.7770(4) 0.9614(3) 0.6835(2) 0.0578(12) Uani 1 1 d . . . . .
H039 H 0.758000 1.014737 0.669585 0.069 Uiso 1 1 calc R . . . .
C03A C 0.7771(4) 0.1454(3) 0.5672(2) 0.0648(13) Uani 1 1 d . . . . .
H03A H 0.826528 0.112766 0.568851 0.078 Uiso 1 1 calc R . . . .
C03B C 0.9933(3) 0.3833(4) 0.7257(2) 0.0593(12) Uani 1 1 d . . . . .
H03B H 1.002305 0.349013 0.757632 0.071 Uiso 1 1 calc R . . . .
C03C C 1.0689(4) 0.9797(3) 0.8756(2) 0.0630(13) Uani 1 1 d . . . . .
H03C H 1.093735 1.032205 0.902647 0.076 Uiso 1 1 calc R . . . .
C03D C 1.1372(3) 0.8296(3) 0.5909(2) 0.0567(12) Uani 1 1 d . . . . .
H03D H 1.184085 0.854841 0.565432 0.068 Uiso 1 1 calc R . . . .
C03E C 1.1043(4) 0.9003(3) 0.8785(2) 0.0639(13) Uani 1 1 d . . . . .
H03E H 1.154026 0.896630 0.907350 0.077 Uiso 1 1 calc R . . . .
C03F C 0.4428(3) 0.1250(3) 0.8592(2) 0.0578(12) Uani 1 1 d . . . . .
H03F H 0.388904 0.090769 0.878636 0.069 Uiso 1 1 calc R . . . .
C03G C 1.0632(4) 0.8255(3) 0.8369(2) 0.0616(13) Uani 1 1 d . . . . .
H03G H 1.087250 0.771003 0.838616 0.074 Uiso 1 1 calc R . . . .
C03H C 1.0825(4) 0.6551(4) 0.9649(2) 0.0708(14) Uani 1 1 d . . . . .
H03H H 1.022424 0.652004 0.939488 0.106 Uiso 1 1 calc GR . . . .
H03N H 1.140514 0.705131 0.953915 0.106 Uiso 1 1 calc GR . . . .
H03V H 1.072131 0.671022 1.002686 0.106 Uiso 1 1 calc GR . . . .
C03I C 0.5066(4) -0.0263(3) 0.6423(2) 0.0610(12) Uani 1 1 d . . . . .
H03I H 0.537992 -0.075908 0.643059 0.073 Uiso 1 1 calc R . . . .
C03J C 0.9953(4) 0.5838(3) 0.5488(2) 0.0682(14) Uani 1 1 d . . . . .
H03J H 1.066039 0.602715 0.558790 0.082 Uiso 1 1 calc R . . . .
C03K C 1.0738(4) 0.4291(4) 0.6979(2) 0.0627(13) Uani 1 1 d . . . . .
H03K H 1.139117 0.427074 0.711309 0.075 Uiso 1 1 calc R . . . .
C03L C 0.6816(4) 0.1005(3) 0.5417(2) 0.0674(14) Uani 1 1 d . . . . .
H03L H 0.663896 0.036133 0.526026 0.081 Uiso 1 1 calc R . . . .
C03M C 0.1983(4) 0.3260(4) 0.8354(2) 0.0637(13) Uani 1 1 d . . . . .
H03M H 0.147028 0.356045 0.835917 0.076 Uiso 1 1 calc R . . . .
C03N C 0.6374(4) 0.8573(4) 0.9913(2) 0.0659(13) Uani 1 1 d . . . . .
C03O C 0.9758(4) 0.8005(4) 0.6212(2) 0.0677(14) Uani 1 1 d . . . . .
H03O H 0.909541 0.805171 0.615053 0.081 Uiso 1 1 calc R . . . .
C03P C 0.9553(4) 0.6180(4) 0.5015(2) 0.0708(15) Uani 1 1 d . . . . .
H03P H 0.997320 0.662493 0.479618 0.085 Uiso 1 1 calc R . . . .
C03Q C 0.2829(4) 0.3677(4) 0.8114(2) 0.0702(15) Uani 1 1 d . . . . .
H03Q H 0.288741 0.427581 0.794899 0.084 Uiso 1 1 calc R . . . .
C03R C 0.8524(4) 0.5851(4) 0.4877(2) 0.0635(13) Uani 1 1 d . . . . .
H03R H 0.822947 0.605285 0.455004 0.076 Uiso 1 1 calc R . . . .
C03S C 0.2662(4) 0.1999(4) 0.8577(3) 0.0788(17) Uani 1 1 d . . . . .
H03S H 0.261278 0.140457 0.874529 0.095 Uiso 1 1 calc R . . . .
C03T C 1.0607(3) 0.4779(4) 0.6507(2) 0.0625(13) Uani 1 1 d . . . . .
H03T H 1.116469 0.509132 0.631802 0.075 Uiso 1 1 calc R . . . .
C03U C 0.5489(4) 0.0588(3) 0.6744(2) 0.0685(15) Uani 1 1 d . . . . .
H03U H 0.610970 0.066948 0.696711 0.082 Uiso 1 1 calc R . . . .
B03V B 0.3395(4) 0.6647(4) 0.5942(2) 0.0523(13) Uani 1 1 d . . . . .
C03W C 1.0421(4) 0.8387(4) 0.5824(2) 0.0633(13) Uani 1 1 d . . . . .
H03W H 1.022045 0.869830 0.551305 0.076 Uiso 1 1 calc R . . . .
C03X C 0.1894(4) 0.2394(4) 0.8586(3) 0.0797(17) Uani 1 1 d . . . . .
H03X H 0.130974 0.207283 0.875170 0.096 Uiso 1 1 calc R . . . .
B03Y B 0.8095(4) 0.9083(4) 0.5180(3) 0.0584(14) Uani 1 1 d . . . . .
B03Z B 0.8780(5) 0.1540(4) 0.8972(3) 0.0612(15) Uani 1 1 d . . . . .
C040 C 0.6391(5) 0.9524(4) 0.9737(3) 0.0852(18) Uani 1 1 d . . . . .
H04A H 0.599009 0.945955 0.937467 0.128 Uiso 1 1 calc GR . . . .
H04B H 0.708559 0.991392 0.970955 0.128 Uiso 1 1 calc GR . . . .
H04C H 0.610716 0.984292 1.000796 0.128 Uiso 1 1 calc GR . . . .
B041 B 1.3611(5) 0.8405(4) 0.9063(3) 0.0672(16) Uani 1 1 d . . . . .
N042 N 1.2057(6) 1.0037(9) 0.7503(4) 0.184(5) Uani 1 1 d . . . . .
C043 C 1.2676(8) 0.9685(7) 0.7537(3) 0.119(3) Uani 1 1 d . . . . .
C044 C 1.3547(7) 0.9289(6) 0.7569(3) 0.131(3) Uani 1 1 d . . . . .
H04D H 1.357379 0.899674 0.720587 0.197 Uiso 1 1 calc GR . . . .
H04E H 1.346486 0.879628 0.784373 0.197 Uiso 1 1 calc GR . . . .
H04F H 1.417275 0.981429 0.767789 0.197 Uiso 1 1 calc GR . . . .
N045 N 0.9917(5) 1.1959(6) 0.6531(5) 0.214(6) Uani 1 1 d . . . . .
C046 C 1.0568(6) 1.0508(6) 0.6503(4) 0.128(3) Uani 1 1 d . . . . .
H04G H 1.088739 1.051725 0.616351 0.192 Uiso 1 1 calc GR . . . .
H04H H 1.000732 0.990872 0.649796 0.192 Uiso 1 1 calc GR . . . .
H04I H 1.106214 1.053860 0.682525 0.192 Uiso 1 1 calc GR . . . .
C047 C 1.0211(6) 1.1299(6) 0.6535(5) 0.154(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00C 1.891(4) . ?
Fe01 N00K 2.012(4) . ?
Fe01 N00N 1.894(4) . ?
Fe01 N00P 1.974(4) . ?
Fe01 N00S 2.018(3) . ?
Fe01 N00X 1.982(4) . ?
Fe02 N00L 2.004(4) . ?
Fe02 N00M 1.970(4) . ?
Fe02 N00U 1.898(4) . ?
Fe02 N00Y 2.004(4) . ?
Fe02 N00Z 1.969(4) . ?
Fe02 N012 1.909(4) . ?
Fe03 N00O 2.110(3) . ?
Fe03 N00Q 2.114(4) . ?
Fe03 N00W 2.155(4) . ?
Fe03 N011 2.151(4) . ?
Fe03 N013 2.262(4) . ?
Fe03 N014 2.326(4) . ?
F004 B03Y 1.410(6) . ?
F005 B03Y 1.403(6) . ?
F006 B03V 1.408(6) . ?
F007 B03V 1.370(6) . ?
F008 B03Y 1.398(6) . ?
F009 B03Z 1.377(6) . ?
F00A B03Y 1.369(6) . ?
F00B B03V 1.373(6) . ?
N00C C01C 1.367(6) . ?
N00C C01E 1.356(5) . ?
F00D B041 1.383(7) . ?
F00E B03Z 1.376(6) . ?
F00F B041 1.382(7) . ?
F00G B03Z 1.404(7) . ?
F00H B03Z 1.376(6) . ?
F00I B03V 1.386(6) . ?
F00J B041 1.352(6) . ?
N00K C019 1.354(5) . ?
N00K C01J 1.369(5) . ?
N00L N00W 1.367(5) . ?
N00L C01F 1.379(5) . ?
N00M C02L 1.362(6) . ?
N00M C02X 1.361(6) . ?
N00N C01B 1.365(5) . ?
N00N C01G 1.344(5) . ?
N00O C023 1.356(6) . ?
N00O C02E 1.364(6) . ?
N00P N00V 1.355(5) . ?
N00P C01A 1.361(5) . ?
N00Q C01Q 1.353(6) . ?
N00Q C032 1.362(6) . ?
N00R C01H 1.363(6) . ?
N00R C01K 1.347(5) . ?
N00S N011 1.366(5) . ?
N00S C01D 1.367(5) . ?
N00T N00Z 1.353(5) . ?
N00T C028 1.353(5) . ?
N00U C021 1.377(6) . ?
N00U C02R 1.340(6) . ?
N00V C01M 1.355(5) . ?
N00W C01W 1.368(5) . ?
N00X C01Y 1.360(6) . ?
N00X C02G 1.342(6) . ?
N00Y C02K 1.374(6) . ?
N00Y C034 1.358(6) . ?
N00Z C01X 1.356(5) . ?
N010 C018 1.345(5) . ?
N010 C026 1.369(6) . ?
N011 C02M 1.377(5) . ?
N012 C01S 1.352(6) . ?
N012 C02F 1.356(6) . ?
N013 C02V 1.356(6) . ?
N013 C03O 1.359(6) . ?
N014 C02Q 1.352(5) . ?
N014 C03G 1.326(6) . ?
N015 C01L 1.145(6) . ?
N016 C01T 1.356(6) . ?
N016 C03U 1.340(6) . ?
F017 B041 1.408(8) . ?
C018 C028 1.450(6) . ?
C018 C02S 1.408(6) . ?
C019 C01V 1.369(6) . ?
C01A C01B 1.456(6) . ?
C01A C01P 1.399(6) . ?
C01B C01N 1.389(6) . ?
C01C C01J 1.465(6) . ?
C01C C01R 1.386(6) . ?
C01D C01E 1.456(6) . ?
C01D C02B 1.381(6) . ?
C01E C01Z 1.383(6) . ?
C01F C024 1.373(6) . ?
C01F C02F 1.461(6) . ?
C01G C01U 1.395(6) . ?
C01G C01Y 1.463(6) . ?
C01H C01T 1.503(6) . ?
C01H C025 1.371(6) . ?
N01I C029 1.349(6) . ?
N01I C03Q 1.351(6) . ?
C01J C01O 1.393(6) . ?
C01K C01M 1.473(6) . ?
C01K C02I 1.398(6) . ?
C01L C03H 1.440(7) . ?
C01M C01P 1.374(6) . ?
C01N C02A 1.403(6) . ?
C01O C02P 1.377(6) . ?
C01Q C01W 1.449(6) . ?
C01Q C02U 1.407(6) . ?
C01R C022 1.391(6) . ?
C01S C02K 1.452(6) . ?
C01S C02T 1.387(6) . ?
C01T C020 1.397(6) . ?
C01U C02A 1.388(6) . ?
C01V C02P 1.393(6) . ?
C01W C024 1.386(6) . ?
C01X C021 1.450(6) . ?
C01X C031 1.390(6) . ?
C01Y C02J 1.411(6) . ?
C01Z C022 1.372(6) . ?
C020 C027 1.393(6) . ?
C021 C03B 1.401(6) . ?
C023 C02V 1.462(6) . ?
C023 C02Z 1.398(6) . ?
C025 C037 1.383(6) . ?
C026 C029 1.484(6) . ?
C026 C03F 1.387(6) . ?
C027 C03I 1.380(6) . ?
C028 C031 1.409(6) . ?
C029 C03S 1.371(7) . ?
C02B C02M 1.373(6) . ?
C02C C02H 1.396(6) . ?
C02C C02T 1.384(7) . ?
C02D C02G 1.383(6) . ?
C02D C02O 1.381(6) . ?
C02E C02M 1.458(6) . ?
C02E C030 1.394(6) . ?
C02F C02H 1.381(6) . ?
C02I C037 1.399(6) . ?
C02J C02O 1.385(6) . ?
C02K C02Y 1.394(6) . ?
C02L C02R 1.460(7) . ?
C02L C03J 1.391(7) . ?
C02N C02V 1.402(6) . ?
C02N C03D 1.394(7) . ?
C02Q C02W 1.398(7) . ?
C02Q C032 1.480(7) . ?
C02R C03T 1.407(7) . ?
C02S C035 1.382(7) . ?
C02U C039 1.372(6) . ?
C02W C03C 1.377(7) . ?
C02X C03R 1.362(7) . ?
C02Y C03L 1.396(7) . ?
C02Z C033 1.377(7) . ?
C030 C033 1.380(7) . ?
C032 C036 1.398(6) . ?
C034 C03A 1.382(6) . ?
C035 C03F 1.373(6) . ?
C036 C039 1.372(7) . ?
N038 C03N 1.141(6) . ?
C03A C03L 1.373(7) . ?
C03B C03K 1.382(7) . ?
C03C C03E 1.387(6) . ?
C03D C03W 1.377(6) . ?
C03E C03G 1.408(7) . ?
C03I C03U 1.380(7) . ?
C03J C03P 1.393(8) . ?
C03K C03T 1.387(7) . ?
C03M C03Q 1.361(7) . ?
C03M C03X 1.366(7) . ?
C03N C040 1.449(7) . ?
C03O C03W 1.402(7) . ?
C03P C03R 1.380(7) . ?
C03S C03X 1.368(7) . ?
N042 C043 1.133(13) . ?
C043 C044 1.497(13) . ?
N045 C047 1.153(10) . ?
C046 C047 1.389(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe01 N00K 80.23(15) . . ?
N00C Fe01 N00N 174.40(16) . . ?
N00C Fe01 N00P 100.97(14) . . ?
N00C Fe01 N00S 79.57(14) . . ?
N00C Fe01 N00X 98.67(15) . . ?
N00K Fe01 N00S 159.79(14) . . ?
N00N Fe01 N00K 94.28(14) . . ?
N00N Fe01 N00P 79.80(14) . . ?
N00N Fe01 N00S 105.91(15) . . ?
N00N Fe01 N00X 80.57(15) . . ?
N00P Fe01 N00K 87.92(14) . . ?
N00P Fe01 N00S 96.60(14) . . ?
N00P Fe01 N00X 160.34(15) . . ?
N00X Fe01 N00K 94.59(14) . . ?
N00X Fe01 N00S 87.75(14) . . ?
N00L Fe02 N00Y 160.23(15) . . ?
N00M Fe02 N00L 87.12(15) . . ?
N00M Fe02 N00Y 94.91(15) . . ?
N00U Fe02 N00L 104.83(15) . . ?
N00U Fe02 N00M 80.24(17) . . ?
N00U Fe02 N00Y 94.89(15) . . ?
N00U Fe02 N00Z 80.10(16) . . ?
N00U Fe02 N012 174.68(16) . . ?
N00Z Fe02 N00L 96.18(15) . . ?
N00Z Fe02 N00M 160.25(16) . . ?
N00Z Fe02 N00Y 88.53(15) . . ?
N012 Fe02 N00L 80.39(15) . . ?
N012 Fe02 N00M 99.19(16) . . ?
N012 Fe02 N00Y 79.87(15) . . ?
N012 Fe02 N00Z 100.56(15) . . ?
N00O Fe03 N00Q 150.31(14) . . ?
N00O Fe03 N00W 124.16(14) . . ?
N00O Fe03 N011 77.92(14) . . ?
N00O Fe03 N013 72.26(14) . . ?
N00O Fe03 N014 85.06(13) . . ?
N00Q Fe03 N00W 77.31(14) . . ?
N00Q Fe03 N011 120.55(14) . . ?
N00Q Fe03 N013 88.67(14) . . ?
N00Q Fe03 N014 72.57(14) . . ?
N00W Fe03 N013 90.77(14) . . ?
N00W Fe03 N014 149.74(13) . . ?
N011 Fe03 N00W 102.28(14) . . ?
N011 Fe03 N013 149.81(13) . . ?
N011 Fe03 N014 90.66(14) . . ?
N013 Fe03 N014 91.38(15) . . ?
C01C N00C Fe01 120.0(3) . . ?
C01E N00C Fe01 120.6(3) . . ?
C01E N00C C01C 119.3(4) . . ?
C019 N00K Fe01 128.4(3) . . ?
C019 N00K C01J 117.4(4) . . ?
C01J N00K Fe01 114.1(3) . . ?
N00W N00L Fe02 138.0(3) . . ?
N00W N00L C01F 107.1(3) . . ?
C01F N00L Fe02 113.0(3) . . ?
C02L N00M Fe02 115.0(3) . . ?
C02X N00M Fe02 127.2(3) . . ?
C02X N00M C02L 117.4(4) . . ?
C01B N00N Fe01 119.1(3) . . ?
C01G N00N Fe01 119.5(3) . . ?
C01G N00N C01B 120.5(4) . . ?
C023 N00O Fe03 121.4(3) . . ?
C023 N00O C02E 120.5(4) . . ?
C02E N00O Fe03 116.3(3) . . ?
N00V N00P Fe01 139.0(3) . . ?
N00V N00P C01A 104.8(3) . . ?
C01A N00P Fe01 115.8(3) . . ?
C01Q N00Q Fe03 116.2(3) . . ?
C01Q N00Q C032 120.7(4) . . ?
C032 N00Q Fe03 121.6(3) . . ?
C01K N00R C01H 117.8(4) . . ?
N011 N00S Fe01 138.8(3) . . ?
N011 N00S C01D 105.9(3) . . ?
C01D N00S Fe01 113.5(3) . . ?
N00Z N00T C028 111.8(3) . . ?
C021 N00U Fe02 118.5(3) . . ?
C02R N00U Fe02 119.4(3) . . ?
C02R N00U C021 121.2(4) . . ?
N00P N00V C01M 111.4(3) . . ?
N00L N00W Fe03 139.9(3) . . ?
N00L N00W C01W 107.1(3) . . ?
C01W N00W Fe03 112.5(3) . . ?
C01Y N00X Fe01 114.2(3) . . ?
C02G N00X Fe01 128.0(3) . . ?
C02G N00X C01Y 117.6(4) . . ?
C02K N00Y Fe02 114.5(3) . . ?
C034 N00Y Fe02 127.9(3) . . ?
C034 N00Y C02K 117.5(4) . . ?
N00T N00Z Fe02 138.7(3) . . ?
N00T N00Z C01X 105.3(4) . . ?
C01X N00Z Fe02 115.5(3) . . ?
C018 N010 C026 119.3(4) . . ?
N00S N011 Fe03 139.2(3) . . ?
N00S N011 C02M 107.6(3) . . ?
C02M N011 Fe03 111.9(3) . . ?
C01S N012 Fe02 119.5(3) . . ?
C01S N012 C02F 120.9(4) . . ?
C02F N012 Fe02 119.6(3) . . ?
C02V N013 Fe03 115.6(3) . . ?
C02V N013 C03O 117.3(4) . . ?
C03O N013 Fe03 127.1(3) . . ?
C02Q N014 Fe03 114.7(3) . . ?
C03G N014 Fe03 127.4(3) . . ?
C03G N014 C02Q 117.3(4) . . ?
C03U N016 C01T 117.9(4) . . ?
N010 C018 C028 117.2(4) . . ?
N010 C018 C02S 122.3(4) . . ?
C02S C018 C028 120.4(4) . . ?
N00K C019 C01V 123.3(4) . . ?
N00P C01A C01B 112.8(4) . . ?
N00P C01A C01P 111.1(4) . . ?
C01P C01A C01B 136.1(4) . . ?
N00N C01B C01A 111.4(4) . . ?
N00N C01B C01N 121.6(4) . . ?
C01N C01B C01A 126.9(4) . . ?
N00C C01C C01J 111.3(4) . . ?
N00C C01C C01R 120.9(4) . . ?
C01R C01C C01J 127.8(4) . . ?
N00S C01D C01E 114.0(4) . . ?
N00S C01D C02B 112.3(4) . . ?
C02B C01D C01E 133.7(4) . . ?
N00C C01E C01D 111.0(4) . . ?
N00C C01E C01Z 121.7(4) . . ?
C01Z C01E C01D 127.3(4) . . ?
N00L C01F C02F 114.3(4) . . ?
C024 C01F N00L 110.8(4) . . ?
C024 C01F C02F 134.9(4) . . ?
N00N C01G C01U 120.9(4) . . ?
N00N C01G C01Y 111.2(4) . . ?
C01U C01G C01Y 127.6(4) . . ?
N00R C01H C01T 116.4(4) . . ?
N00R C01H C025 122.1(4) . . ?
C025 C01H C01T 121.5(4) . . ?
C029 N01I C03Q 117.3(4) . . ?
N00K C01J C01C 113.8(4) . . ?
N00K C01J C01O 121.7(4) . . ?
C01O C01J C01C 124.4(4) . . ?
N00R C01K C01M 117.4(4) . . ?
N00R C01K C02I 123.2(4) . . ?
C02I C01K C01M 119.4(4) . . ?
N015 C01L C03H 178.5(6) . . ?
N00V C01M C01K 120.3(4) . . ?
N00V C01M C01P 108.1(4) . . ?
C01P C01M C01K 131.6(4) . . ?
C01B C01N C02A 117.5(4) . . ?
C02P C01O C01J 119.6(4) . . ?
C01M C01P C01A 104.7(4) . . ?
N00Q C01Q C01W 114.2(4) . . ?
N00Q C01Q C02U 120.5(4) . . ?
C02U C01Q C01W 125.3(4) . . ?
C01C C01R C022 118.7(4) . . ?
N012 C01S C02K 112.3(4) . . ?
N012 C01S C02T 120.6(4) . . ?
C02T C01S C02K 127.1(4) . . ?
N016 C01T C01H 116.0(4) . . ?
N016 C01T C020 121.6(4) . . ?
C020 C01T C01H 122.4(4) . . ?
C02A C01U C01G 118.7(4) . . ?
C019 C01V C02P 119.2(4) . . ?
N00W C01W C01Q 118.3(4) . . ?
N00W C01W C024 110.9(4) . . ?
C024 C01W C01Q 130.8(4) . . ?
N00Z C01X C021 113.5(4) . . ?
N00Z C01X C031 111.3(4) . . ?
C031 C01X C021 135.1(4) . . ?
N00X C01Y C01G 113.9(4) . . ?
N00X C01Y C02J 121.7(4) . . ?
C02J C01Y C01G 124.4(4) . . ?
C022 C01Z C01E 118.8(4) . . ?
C027 C020 C01T 119.0(4) . . ?
N00U C021 C01X 111.1(4) . . ?
N00U C021 C03B 120.4(4) . . ?
C03B C021 C01X 128.4(5) . . ?
C01Z C022 C01R 120.4(4) . . ?
N00O C023 C02V 113.4(4) . . ?
N00O C023 C02Z 120.4(4) . . ?
C02Z C023 C02V 126.3(4) . . ?
C01F C024 C01W 104.1(4) . . ?
C01H C025 C037 120.3(4) . . ?
N010 C026 C029 117.5(4) . . ?
N010 C026 C03F 119.6(4) . . ?
C03F C026 C029 122.8(4) . . ?
C03I C027 C020 119.4(4) . . ?
N00T C028 C018 120.6(4) . . ?
N00T C028 C031 107.0(4) . . ?
C031 C028 C018 132.4(4) . . ?
N01I C029 C026 116.0(4) . . ?
N01I C029 C03S 120.5(4) . . ?
C03S C029 C026 123.5(4) . . ?
C01U C02A C01N 120.7(4) . . ?
C02M C02B C01D 103.1(4) . . ?
C02T C02C C02H 120.5(4) . . ?
C02O C02D C02G 118.9(5) . . ?
N00O C02E C02M 113.4(4) . . ?
N00O C02E C030 120.8(4) . . ?
C030 C02E C02M 125.7(4) . . ?
N012 C02F C01F 111.2(4) . . ?
N012 C02F C02H 120.9(4) . . ?
C02H C02F C01F 127.9(4) . . ?
N00X C02G C02D 123.6(4) . . ?
C02F C02H C02C 118.4(5) . . ?
C01K C02I C037 117.9(4) . . ?
C02O C02J C01Y 118.9(4) . . ?
N00Y C02K C01S 113.5(4) . . ?
N00Y C02K C02Y 121.5(4) . . ?
C02Y C02K C01S 125.0(4) . . ?
N00M C02L C02R 113.0(4) . . ?
N00M C02L C03J 121.8(5) . . ?
C03J C02L C02R 125.2(5) . . ?
N011 C02M C02E 118.4(4) . . ?
C02B C02M N011 111.0(4) . . ?
C02B C02M C02E 130.6(4) . . ?
C03D C02N C02V 118.8(4) . . ?
C02D C02O C02J 119.1(4) . . ?
C01O C02P C01V 118.8(4) . . ?
N014 C02Q C02W 121.4(4) . . ?
N014 C02Q C032 115.1(4) . . ?
C02W C02Q C032 123.4(4) . . ?
N00U C02R C02L 111.4(4) . . ?
N00U C02R C03T 120.1(5) . . ?
C03T C02R C02L 128.3(5) . . ?
C035 C02S C018 118.0(4) . . ?
C02C C02T C01S 118.8(4) . . ?
C039 C02U C01Q 118.7(5) . . ?
N013 C02V C023 115.2(4) . . ?
N013 C02V C02N 122.3(4) . . ?
C02N C02V C023 122.4(4) . . ?
C03C C02W C02Q 120.5(4) . . ?
N00M C02X C03R 122.6(5) . . ?
C02K C02Y C03L 119.3(5) . . ?
C033 C02Z C023 118.9(5) . . ?
C033 C030 C02E 118.4(5) . . ?
C01X C031 C028 104.6(4) . . ?
N00Q C032 C02Q 114.4(4) . . ?
N00Q C032 C036 119.9(5) . . ?
C036 C032 C02Q 125.7(4) . . ?
C02Z C033 C030 121.1(4) . . ?
N00Y C034 C03A 123.1(5) . . ?
C03F C035 C02S 119.2(4) . . ?
C039 C036 C032 119.5(4) . . ?
C025 C037 C02I 118.7(4) . . ?
C02U C039 C036 120.8(4) . . ?
C03L C03A C034 119.4(5) . . ?
C03K C03B C021 118.3(5) . . ?
C02W C03C C03E 118.8(5) . . ?
C03W C03D C02N 120.0(5) . . ?
C03C C03E C03G 117.0(5) . . ?
C035 C03F C026 121.3(5) . . ?
N014 C03G C03E 125.0(4) . . ?
C027 C03I C03U 118.1(5) . . ?
C02L C03J C03P 119.8(5) . . ?
C03B C03K C03T 121.1(5) . . ?
C03A C03L C02Y 119.1(4) . . ?
C03Q C03M C03X 117.9(5) . . ?
N038 C03N C040 178.3(6) . . ?
N013 C03O C03W 123.7(5) . . ?
C03R C03P C03J 117.6(5) . . ?
N01I C03Q C03M 124.3(5) . . ?
C02X C03R C03P 120.7(5) . . ?
C03X C03S C029 121.1(5) . . ?
C03K C03T C02R 118.9(5) . . ?
N016 C03U C03I 124.0(5) . . ?
F007 B03V F006 110.9(4) . . ?
F007 B03V F00B 110.5(4) . . ?
F007 B03V F00I 110.0(4) . . ?
F00B B03V F006 111.7(4) . . ?
F00B B03V F00I 107.9(4) . . ?
F00I B03V F006 105.6(4) . . ?
C03D C03W C03O 117.8(5) . . ?
C03M C03X C03S 118.9(5) . . ?
F005 B03Y F004 108.4(4) . . ?
F008 B03Y F004 108.9(5) . . ?
F008 B03Y F005 107.9(4) . . ?
F00A B03Y F004 110.4(4) . . ?
F00A B03Y F005 110.5(5) . . ?
F00A B03Y F008 110.7(4) . . ?
F009 B03Z F00G 109.2(5) . . ?
F00E B03Z F009 109.6(4) . . ?
F00E B03Z F00G 110.6(5) . . ?
F00H B03Z F009 111.4(5) . . ?
F00H B03Z F00E 109.2(5) . . ?
F00H B03Z F00G 106.8(4) . . ?
F00D B041 F017 107.2(5) . . ?
F00F B041 F00D 110.9(5) . . ?
F00F B041 F017 107.6(5) . . ?
F00J B041 F00D 112.3(5) . . ?
F00J B041 F00F 111.0(5) . . ?
F00J B041 F017 107.6(5) . . ?
N042 C043 C044 175.7(12) . . ?
N045 C047 C046 176.2(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
