# 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_2013_fe3_200k_50ps
_database_code_depnum_ccdc_archive 'CCDC 1942233'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_200k_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_PLAT020_tr_2013_fe3_200k_50ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.312 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT601_tr_2013_fe3_200k_50ps 
;
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_50ps 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.82 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_THETM01_tr_2013_fe3_200k_50ps 
;
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_200k_50ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.65 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_tr_2013_fe3_200k_50ps 
;
PROBLEM: Hirshfeld Test Diff for    N1       --C2       .        8.0 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_200k_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_200k_50ps_2 
;
PROBLEM: Hirshfeld Test Diff for    N1       --N2       .        6.7 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_200k_50ps 
;
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_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_200k_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_200k_50ps 
;
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_50ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01361 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_200k_50ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    381.481 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 06:08 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         1967.34
_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  0.3116
_diffrn_reflns_av_unetI/netI     0.3707
_diffrn_reflns_Laue_measured_fraction_full 0.674
_diffrn_reflns_Laue_measured_fraction_max 0.843
_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            121706
_diffrn_reflns_point_group_measured_fraction_full 0.674
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        23.013
_diffrn_reflns_theta_max         23.013
_diffrn_reflns_theta_min         1.775
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.674
_diffrn_measured_fraction_theta_max 0.843
_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                4993
_reflns_number_total             8341
_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         0.712
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.097
_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   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2511
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      0.996
_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          0.1747
_refine_ls_wR_factor_ref         0.2003
_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 0.50273(5) 0.17477(6) 0.26768(4) 0.0662(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48449(4) 0.59025(7) 0.23139(4) 0.0610(4) Uani 1 1 d . . . . .
N1 N 0.4957(3) 0.2470(3) 0.2059(2) 0.0637(16) Uani 1 1 d . . . . .
N2 N 0.4513(3) 0.2877(4) 0.1666(2) 0.0629(16) Uani 1 1 d . . . . .
H2 H 0.413956 0.293544 0.166246 0.075 Uiso 1 1 calc R . . . .
N3 N 0.5822(3) 0.1738(4) 0.2698(3) 0.0703(16) Uani 1 1 d . . . . .
N4 N 0.5374(3) 0.1012(4) 0.3305(3) 0.0764(17) Uani 1 1 d . . . . .
N5 N 0.3879(3) 0.4159(4) 0.0888(2) 0.0619(15) Uani 1 1 d . . . . .
N6 N 0.2935(3) 0.4952(4) 0.1034(3) 0.0804(18) Uani 1 1 d . . . . .
N11 N 0.3912(3) 0.4406(4) 0.1985(2) 0.0604(15) Uani 1 1 d . . . . .
H11 H 0.394199 0.424654 0.167337 0.072 Uiso 1 1 calc R . . . .
N12 N 0.4256(2) 0.5017(3) 0.2309(2) 0.0543(14) Uani 1 1 d . . . . .
N13 N 0.3253(3) 0.2866(4) 0.1573(3) 0.0681(16) Uani 1 1 d . . . . .
N14 N 0.3579(4) 0.1897(5) 0.0885(3) 0.097(2) Uani 1 1 d . . . . .
N15 N 0.4793(3) 0.6095(4) 0.3005(2) 0.0622(15) Uani 1 1 d . . . . .
N16 N 0.5405(3) 0.6880(4) 0.2548(3) 0.0676(16) Uani 1 1 d . . . . .
N21 N 0.5533(3) 0.5114(4) 0.2482(3) 0.0620(15) Uani 1 1 d . . . . .
N22 N 0.5921(3) 0.4715(4) 0.2920(2) 0.0630(15) Uani 1 1 d . . . . .
N23 N 0.4888(3) 0.5769(4) 0.1620(2) 0.0572(15) Uani 1 1 d . . . . .
N24 N 0.4177(3) 0.6638(3) 0.1901(3) 0.0632(15) Uani 1 1 d . . . . .
N25 N 0.6676(3) 0.3405(4) 0.3570(3) 0.0788(18) Uani 1 1 d . . . . .
N26 N 0.6342(5) 0.2579(6) 0.4287(3) 0.115(3) Uani 1 1 d . . . . .
N31 N 0.5408(3) 0.3306(4) 0.3439(3) 0.0662(16) Uani 1 1 d . . . . .
N32 N 0.5015(3) 0.2716(4) 0.3148(2) 0.0599(15) Uani 1 1 d . . . . .
N33 N 0.5904(3) 0.4863(4) 0.4013(2) 0.0734(17) Uani 1 1 d . . . . .
N35 N 0.4232(3) 0.1670(4) 0.2674(3) 0.0633(15) Uani 1 1 d . . . . .
N36 N 0.4751(3) 0.0780(4) 0.2192(2) 0.0693(16) Uani 1 1 d . . . . .
C1 C 0.5312(4) 0.3014(5) 0.1430(3) 0.072(2) Uani 1 1 d . . . . .
H1 H 0.557262 0.316767 0.123901 0.087 Uiso 1 1 calc R . . . .
C2 C 0.5465(4) 0.2569(5) 0.1925(4) 0.068(2) Uani 1 1 d . . . . .
C3 C 0.4704(4) 0.3181(5) 0.1282(3) 0.0640(19) Uani 1 1 d . . . . .
C4 C 0.5975(4) 0.2144(5) 0.2311(4) 0.074(2) Uani 1 1 d . . . . .
C5 C 0.6546(5) 0.2126(5) 0.2293(3) 0.086(2) Uani 1 1 d . . . . .
H5 H 0.663988 0.242827 0.201703 0.103 Uiso 1 1 calc R . . . .
C6 C 0.6986(4) 0.1654(6) 0.2690(5) 0.104(3) Uani 1 1 d . . . . .
H6 H 0.739138 0.163657 0.269494 0.125 Uiso 1 1 calc R . . . .
C7 C 0.6830(4) 0.1213(6) 0.3076(4) 0.088(2) Uani 1 1 d . . . . .
H7 H 0.712640 0.087508 0.334401 0.105 Uiso 1 1 calc R . . . .
C8 C 0.6254(4) 0.1257(5) 0.3077(4) 0.076(2) Uani 1 1 d . . . . .
C9 C 0.5971(5) 0.0842(5) 0.3439(3) 0.085(3) Uani 1 1 d . . . . .
C10 C 0.6296(4) 0.0307(6) 0.3863(4) 0.095(3) Uani 1 1 d . . . . .
H10 H 0.671203 0.018651 0.393302 0.113 Uiso 1 1 calc R . . . .
C11 C 0.6002(5) -0.0044(6) 0.4178(4) 0.106(3) Uani 1 1 d . . . . .
H11A H 0.621526 -0.040771 0.447750 0.127 Uiso 1 1 calc R . . . .
C12 C 0.5406(6) 0.0128(6) 0.4061(4) 0.107(3) Uani 1 1 d . . . . .
H12 H 0.519694 -0.011343 0.427793 0.129 Uiso 1 1 calc R . . . .
C13 C 0.5100(4) 0.0663(5) 0.3620(3) 0.088(2) Uani 1 1 d . . . . .
H13 H 0.468211 0.078193 0.354182 0.106 Uiso 1 1 calc R . . . .
C14 C 0.4295(4) 0.3644(5) 0.0806(3) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.4321(4) 0.3482(5) 0.0295(3) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.461728 0.310063 0.024863 0.083 Uiso 1 1 calc R . . . .
C16 C 0.3906(4) 0.3891(5) -0.0138(3) 0.074(2) Uani 1 1 d . . . . .
H16 H 0.391717 0.381022 -0.049337 0.088 Uiso 1 1 calc R . . . .
C17 C 0.3480(4) 0.4409(5) -0.0065(3) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.318353 0.468007 -0.036896 0.087 Uiso 1 1 calc R . . . .
C18 C 0.3476(4) 0.4544(5) 0.0458(3) 0.0641(19) Uani 1 1 d . . . . .
C19 C 0.3004(4) 0.5094(5) 0.0557(3) 0.070(2) Uani 1 1 d . . . . .
C20 C 0.2655(4) 0.5661(6) 0.0183(3) 0.081(2) Uani 1 1 d . . . . .
H20 H 0.271841 0.575333 -0.015010 0.097 Uiso 1 1 calc R . . . .
C21 C 0.2213(4) 0.6094(6) 0.0294(4) 0.091(2) Uani 1 1 d . . . . .
H21 H 0.196204 0.649334 0.003505 0.109 Uiso 1 1 calc R . . . .
C22 C 0.2122(4) 0.5966(6) 0.0774(4) 0.094(3) Uani 1 1 d . . . . .
H22 H 0.181190 0.626760 0.085495 0.112 Uiso 1 1 calc R . . . .
C23 C 0.2491(4) 0.5390(6) 0.1131(4) 0.095(3) Uani 1 1 d . . . . .
H23 H 0.243254 0.529217 0.146668 0.114 Uiso 1 1 calc R . . . .
C31 C 0.3613(3) 0.4442(5) 0.2678(3) 0.0625(19) Uani 1 1 d . . . . .
H31 H 0.340783 0.432898 0.292387 0.075 Uiso 1 1 calc R . . . .
C32 C 0.3514(3) 0.4063(5) 0.2189(3) 0.0636(19) Uani 1 1 d . . . . .
C33 C 0.4072(3) 0.5025(5) 0.2741(3) 0.0587(18) Uani 1 1 d . . . . .
C34 C 0.3088(4) 0.3393(5) 0.1892(3) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.2523(4) 0.3350(5) 0.1946(3) 0.078(2) Uani 1 1 d . . . . .
H35 H 0.241945 0.374080 0.217965 0.094 Uiso 1 1 calc R . . . .
C36 C 0.2123(4) 0.2741(6) 0.1658(4) 0.084(2) Uani 1 1 d . . . . .
H36 H 0.173368 0.269650 0.168853 0.101 Uiso 1 1 calc R . . . .
C37 C 0.2284(4) 0.2196(5) 0.1327(3) 0.082(2) Uani 1 1 d . . . . .
H37 H 0.200443 0.176747 0.112417 0.098 Uiso 1 1 calc R . . . .
C38 C 0.2855(4) 0.2255(5) 0.1279(3) 0.073(2) Uani 1 1 d . . . . .
C39 C 0.3044(5) 0.1708(5) 0.0913(3) 0.077(2) Uani 1 1 d . . . . .
C40 C 0.2667(5) 0.1103(6) 0.0595(4) 0.094(3) Uani 1 1 d . . . . .
H40 H 0.227458 0.100470 0.060837 0.113 Uiso 1 1 calc R . . . .
C41 C 0.2875(5) 0.0638(6) 0.0252(4) 0.105(3) Uani 1 1 d . . . . .
H41 H 0.262499 0.019586 0.002994 0.126 Uiso 1 1 calc R . . . .
C42 C 0.3434(5) 0.0794(6) 0.0221(4) 0.103(3) Uani 1 1 d . . . . .
H42 H 0.358326 0.046908 -0.001335 0.124 Uiso 1 1 calc R . . . .
C43 C 0.3762(5) 0.1442(7) 0.0546(5) 0.111(3) Uani 1 1 d . . . . .
H43 H 0.414838 0.157516 0.052740 0.133 Uiso 1 1 calc R . . . .
C44 C 0.4392(4) 0.5647(5) 0.3157(3) 0.0641(19) Uani 1 1 d . . . . .
C45 C 0.4303(3) 0.5820(5) 0.3630(3) 0.075(2) Uani 1 1 d . . . . .
H45 H 0.401420 0.550231 0.373158 0.090 Uiso 1 1 calc R . . . .
C46 C 0.4647(4) 0.6475(6) 0.3960(3) 0.082(2) Uani 1 1 d . . . . .
H46 H 0.459867 0.660210 0.429625 0.098 Uiso 1 1 calc R . . . .
C47 C 0.5052(4) 0.6935(5) 0.3808(3) 0.079(2) Uani 1 1 d . . . . .
H47 H 0.529056 0.737938 0.403607 0.095 Uiso 1 1 calc R . . . .
C48 C 0.5110(4) 0.6748(5) 0.3314(3) 0.072(2) Uani 1 1 d . . . . .
C49 C 0.5494(4) 0.7174(5) 0.3058(3) 0.072(2) Uani 1 1 d . . . . .
C50 C 0.5884(4) 0.7847(6) 0.3288(4) 0.093(3) Uani 1 1 d . . . . .
H50 H 0.593027 0.805084 0.364256 0.112 Uiso 1 1 calc R . . . .
C51 C 0.6204(5) 0.8221(6) 0.3000(4) 0.114(3) Uani 1 1 d . . . . .
H51 H 0.648296 0.867931 0.315523 0.137 Uiso 1 1 calc R . . . .
C52 C 0.6116(4) 0.7927(6) 0.2488(4) 0.107(3) Uani 1 1 d . . . . .
H52 H 0.632970 0.818750 0.228091 0.129 Uiso 1 1 calc R . . . .
C53 C 0.5721(4) 0.7258(5) 0.2271(3) 0.084(2) Uani 1 1 d . . . . .
H53 H 0.566927 0.705474 0.191561 0.100 Uiso 1 1 calc R . . . .
C61 C 0.6243(4) 0.4466(5) 0.2244(3) 0.071(2) Uani 1 1 d . . . . .
H61 H 0.647651 0.427455 0.203549 0.086 Uiso 1 1 calc R . . . .
C62 C 0.5724(4) 0.4939(5) 0.2072(3) 0.0638(19) Uani 1 1 d . . . . .
C63 C 0.6356(4) 0.4325(5) 0.2782(3) 0.075(2) Uani 1 1 d . . . . .
C64 C 0.5339(4) 0.5306(4) 0.1553(3) 0.063(2) Uani 1 1 d . . . . .
C65 C 0.5389(4) 0.5218(5) 0.1045(3) 0.069(2) Uani 1 1 d . . . . .
H65 H 0.570539 0.488711 0.099381 0.083 Uiso 1 1 calc R . . . .
C66 C 0.4963(4) 0.5629(5) 0.0625(4) 0.077(2) Uani 1 1 d . . . . .
H66 H 0.498432 0.557839 0.027160 0.092 Uiso 1 1 calc R . . . .
C67 C 0.4512(4) 0.6106(5) 0.0686(3) 0.068(2) Uani 1 1 d . . . . .
H67 H 0.421609 0.638323 0.038476 0.082 Uiso 1 1 calc R . . . .
C68 C 0.4499(4) 0.6173(5) 0.1205(3) 0.0600(18) Uani 1 1 d . . . . .
C69 C 0.4066(4) 0.6677(5) 0.1365(3) 0.069(2) Uani 1 1 d . . . . .
C70 C 0.3599(5) 0.7154(5) 0.1023(3) 0.083(2) Uani 1 1 d . . . . .
H70 H 0.354224 0.718610 0.064650 0.100 Uiso 1 1 calc R . . . .
C71 C 0.3211(4) 0.7590(6) 0.1220(4) 0.098(3) Uani 1 1 d . . . . .
H71 H 0.287456 0.790930 0.098444 0.117 Uiso 1 1 calc R . . . .
C72 C 0.3329(5) 0.7546(5) 0.1781(4) 0.089(2) Uani 1 1 d . . . . .
H72 H 0.307359 0.784433 0.193365 0.107 Uiso 1 1 calc R . . . .
C73 C 0.3801(4) 0.7085(5) 0.2101(3) 0.077(2) Uani 1 1 d . . . . .
H73 H 0.387812 0.706716 0.248168 0.092 Uiso 1 1 calc R . . . .
C74 C 0.6829(4) 0.3835(6) 0.3194(4) 0.081(2) Uani 1 1 d . . . . .
C75 C 0.7409(5) 0.3819(6) 0.3183(4) 0.101(3) Uani 1 1 d . . . . .
H75 H 0.749930 0.410132 0.289842 0.121 Uiso 1 1 calc R . . . .
C76 C 0.7859(4) 0.3384(7) 0.3595(5) 0.108(3) Uani 1 1 d . . . . .
H76 H 0.826684 0.338140 0.360681 0.129 Uiso 1 1 calc R . . . .
C77 C 0.7703(5) 0.2964(6) 0.3978(4) 0.101(3) Uani 1 1 d . . . . .
H77 H 0.800325 0.265283 0.425847 0.121 Uiso 1 1 calc R . . . .
C78 C 0.7119(5) 0.2981(6) 0.3969(4) 0.085(3) Uani 1 1 d . . . . .
C79 C 0.6927(5) 0.2519(6) 0.4364(4) 0.087(3) Uani 1 1 d . . . . .
C80 C 0.7304(4) 0.2066(6) 0.4796(4) 0.096(3) Uani 1 1 d . . . . .
H80 H 0.772476 0.202811 0.485137 0.116 Uiso 1 1 calc R . . . .
C81 C 0.7084(6) 0.1672(6) 0.5145(4) 0.103(3) Uani 1 1 d . . . . .
H81 H 0.734908 0.135032 0.544383 0.124 Uiso 1 1 calc R . . . .
C82 C 0.6489(6) 0.1729(6) 0.5074(4) 0.106(3) Uani 1 1 d . . . . .
H82 H 0.632529 0.146577 0.531866 0.128 Uiso 1 1 calc R . . . .
C83 C 0.6136(5) 0.2189(8) 0.4629(5) 0.127(4) Uani 1 1 d . . . . .
H83 H 0.571391 0.222767 0.456378 0.152 Uiso 1 1 calc R . . . .
C91 C 0.4608(4) 0.3391(5) 0.3688(3) 0.068(2) Uani 1 1 d . . . . .
H91 H 0.433921 0.355122 0.387000 0.082 Uiso 1 1 calc R . . . .
C92 C 0.5169(4) 0.3713(5) 0.3762(3) 0.070(2) Uani 1 1 d . . . . .
C93 C 0.4523(4) 0.2781(5) 0.3289(3) 0.064(2) Uani 1 1 d . . . . .
C94 C 0.5527(4) 0.4371(5) 0.4170(3) 0.073(2) Uani 1 1 d . . . . .
C95 C 0.5469(4) 0.4412(6) 0.4659(4) 0.096(3) Uani 1 1 d . . . . .
H95 H 0.520746 0.402831 0.475554 0.115 Uiso 1 1 calc R . . . .
C96 C 0.5810(5) 0.5042(7) 0.5018(3) 0.104(3) Uani 1 1 d . . . . .
H96 H 0.576887 0.512005 0.536174 0.125 Uiso 1 1 calc R . . . .
C97 C 0.6198(4) 0.5541(6) 0.4874(4) 0.091(3) Uani 1 1 d . . . . .
H97 H 0.644219 0.595981 0.512154 0.110 Uiso 1 1 calc R . . . .
C98 C 0.6241(4) 0.5444(6) 0.4368(3) 0.076(2) Uani 1 1 d . . . . .
C99A C 0.6678(4) 0.5941(6) 0.4213(4) 0.085(2) Uani 1 1 d . . . . .
C11A C 0.7342(6) 0.7105(8) 0.4307(5) 0.146(5) Uani 1 1 d . . . . .
H11B H 0.752869 0.761849 0.449403 0.175 Uiso 1 1 calc R . . . .
C12A C 0.7484(5) 0.6833(8) 0.3890(5) 0.129(4) Uani 1 1 d . . . . .
H12A H 0.776930 0.713286 0.377320 0.154 Uiso 1 1 calc R . . . .
N34A N 0.6817(4) 0.5663(5) 0.3795(3) 0.126(3) Uani 1 1 d . . . . .
C10B C 0.6944(6) 0.6683(6) 0.4476(4) 0.116(3) Uani 1 1 d . . . . .
H10B H 0.684847 0.689716 0.477552 0.140 Uiso 1 1 calc R . . . .
C104 C 0.4050(4) 0.2176(5) 0.3003(3) 0.0614(19) Uani 1 1 d . . . . .
C105 C 0.3486(4) 0.2084(5) 0.3044(3) 0.074(2) Uani 1 1 d . . . . .
H105 H 0.336252 0.245451 0.327522 0.089 Uiso 1 1 calc R . . . .
C106 C 0.3113(4) 0.1460(6) 0.2750(4) 0.084(2) Uani 1 1 d . . . . .
H106 H 0.272327 0.138552 0.277422 0.100 Uiso 1 1 calc R . . . .
C107 C 0.3295(4) 0.0924(5) 0.2412(3) 0.085(2) Uani 1 1 d . . . . .
H107 H 0.302859 0.048898 0.219992 0.102 Uiso 1 1 calc R . . . .
C108 C 0.3860(4) 0.1026(5) 0.2385(3) 0.068(2) Uani 1 1 d . . . . .
C109 C 0.4165(5) 0.0530(5) 0.2083(3) 0.076(2) Uani 1 1 d . . . . .
C110 C 0.3893(4) -0.0117(6) 0.1722(4) 0.096(3) Uani 1 1 d . . . . .
H110 H 0.348112 -0.027425 0.164765 0.115 Uiso 1 1 calc R . . . .
C111 C 0.4240(6) -0.0528(6) 0.1473(4) 0.108(3) Uani 1 1 d . . . . .
H111 H 0.406794 -0.098631 0.122286 0.130 Uiso 1 1 calc R . . . .
C112 C 0.4830(5) -0.0289(7) 0.1578(4) 0.108(3) Uani 1 1 d . . . . .
H112 H 0.506842 -0.057347 0.140287 0.129 Uiso 1 1 calc R . . . .
C113 C 0.5065(4) 0.0363(5) 0.1939(3) 0.084(2) Uani 1 1 d . . . . .
H113 H 0.547594 0.052706 0.201460 0.101 Uiso 1 1 calc R . . . .
B1 B 0.5415(6) 0.8014(8) 0.0823(5) 0.098(3) Uani 1 1 d . . . . .
F11 F 0.4914(3) 0.7985(3) 0.0954(3) 0.139(2) Uani 1 1 d . . . . .
F12 F 0.5274(5) 0.7992(6) 0.0299(3) 0.253(6) Uani 1 1 d . . . . .
F13 F 0.5787(2) 0.7322(3) 0.1057(2) 0.1138(16) Uani 1 1 d . . . . .
F14 F 0.5701(3) 0.8762(4) 0.1043(3) 0.160(3) Uani 1 1 d . . . . .
B2 B 0.7908(6) 0.9140(10) 0.3682(5) 0.105(4) Uani 1 1 d . . . . .
F21 F 0.7487(2) 0.9123(3) 0.39199(19) 0.1093(16) Uani 1 1 d . . . . .
F22 F 0.8408(3) 0.8744(5) 0.3978(4) 0.211(4) Uani 1 1 d . . . . .
F23 F 0.7680(4) 0.8774(5) 0.3195(3) 0.209(4) Uani 1 1 d . . . . .
F24 F 0.8069(2) 0.9977(4) 0.3640(2) 0.1168(16) Uani 1 1 d . . . . .
B3 B 0.2147(5) 0.9296(7) 0.1317(4) 0.078(3) Uani 1 1 d . . . . .
F31 F 0.1674(3) 0.8780(4) 0.1173(2) 0.142(2) Uani 1 1 d . . . . .
F32 F 0.2511(2) 0.9131(3) 0.18390(19) 0.0948(13) Uani 1 1 d . . . . .
F33 F 0.2461(2) 0.9249(3) 0.09744(18) 0.0924(14) Uani 1 1 d . . . . .
F34 F 0.1938(2) 1.0137(3) 0.1313(2) 0.1182(18) Uani 1 1 d . . . . .
B0AA B 0.5538(6) 0.8032(9) 0.5133(5) 0.101(3) Uani 1 1 d . . . . .
F5 F 0.4987(5) 0.8491(7) 0.4803(4) 0.230(4) Uani 1 1 d . . . . .
F6 F 0.5273(4) 0.7303(4) 0.5110(2) 0.163(3) Uani 1 1 d . . . . .
F1 F 0.5703(3) 0.8407(4) 0.5607(2) 0.152(2) Uani 1 1 d . . . . .
F2 F 0.5866(3) 0.8141(4) 0.4829(2) 0.150(3) Uani 1 1 d . . . . .
C0AA C 0.7207(6) 0.6122(9) 0.3647(5) 0.151(5) Uani 1 1 d . . . . .
H0AA H 0.729391 0.592223 0.333974 0.181 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6102(6) 0.4098(9) 0.3610(5) 0.082(7) Uani 0.085(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 1.923(6) . ?
Fe1 N3 1.854(6) . ?
Fe1 N4 1.926(7) . ?
Fe1 N32 1.940(6) . ?
Fe1 N35 1.874(6) . ?
Fe1 N36 1.914(6) . ?
Fe2 N12 1.940(5) . ?
Fe2 N15 1.884(5) . ?
Fe2 N16 1.948(6) . ?
Fe2 N21 1.944(6) . ?
Fe2 N23 1.873(5) . ?
Fe2 N24 1.928(6) . ?
N1 N2 1.337(7) . ?
N1 C2 1.370(8) . ?
N2 H2 0.8800 . ?
N2 C3 1.328(8) . ?
N3 C4 1.346(10) . ?
N3 C8 1.362(10) . ?
N4 C9 1.347(10) . ?
N4 C13 1.329(9) . ?
N5 C14 1.335(9) . ?
N5 C18 1.328(8) . ?
N6 C19 1.337(9) . ?
N6 C23 1.342(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.331(7) . ?
N11 C32 1.342(8) . ?
N12 C33 1.348(8) . ?
N13 C34 1.318(9) . ?
N13 C38 1.356(9) . ?
N14 C39 1.320(10) . ?
N14 C43 1.318(10) . ?
N15 C44 1.338(8) . ?
N15 C48 1.340(9) . ?
N16 C49 1.357(9) . ?
N16 C53 1.343(9) . ?
N21 N22 1.335(7) . ?
N21 C62 1.334(8) . ?
N22 C63 1.342(9) . ?
N22 Fe3 1.955(13) . ?
N23 C64 1.340(8) . ?
N23 C68 1.305(8) . ?
N24 C69 1.339(9) . ?
N24 C73 1.363(9) . ?
N25 C74 1.337(10) . ?
N25 C78 1.354(10) . ?
N25 Fe3 1.755(15) . ?
N26 C79 1.323(11) . ?
N26 C83 1.306(12) . ?
N31 N32 1.326(7) . ?
N31 C92 1.330(9) . ?
N31 Fe3 1.956(15) . ?
N32 C93 1.340(8) . ?
N33 C94 1.336(9) . ?
N33 C98 1.330(9) . ?
N33 Fe3 1.750(14) . ?
N35 C104 1.342(8) . ?
N35 C108 1.360(9) . ?
N36 C109 1.362(10) . ?
N36 C113 1.322(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.398(10) . ?
C1 C3 1.369(10) . ?
C2 C4 1.425(11) . ?
C3 C14 1.463(10) . ?
C4 C5 1.363(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(11) . ?
C8 C9 1.484(11) . ?
C9 C10 1.376(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(12) . ?
C11 H11A 0.9500 . ?
C11 C12 1.354(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.346(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(10) . ?
C18 C19 1.491(10) . ?
C19 C20 1.351(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.351(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.356(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.352(9) . ?
C31 C33 1.368(9) . ?
C32 C34 1.455(10) . ?
C33 C44 1.445(10) . ?
C34 C35 1.390(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.351(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.355(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(10) . ?
C38 C39 1.461(11) . ?
C39 C40 1.351(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.368(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.369(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.360(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.357(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.356(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(10) . ?
C48 C49 1.461(10) . ?
C49 C50 1.371(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.369(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.365(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.367(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.355(10) . ?
C61 C63 1.359(10) . ?
C62 C64 1.457(10) . ?
C63 C74 1.459(12) . ?
C63 Fe3 2.475(15) . ?
C64 C65 1.386(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.355(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.345(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(9) . ?
C68 C69 1.457(10) . ?
C69 C70 1.361(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.374(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.401(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.336(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.376(11) . ?
C74 Fe3 2.371(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.389(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.352(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.367(12) . ?
C78 C79 1.455(12) . ?
C79 C80 1.358(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.348(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.348(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.366(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.359(10) . ?
C91 C93 1.366(10) . ?
C92 C94 1.498(11) . ?
C92 Fe3 2.441(16) . ?
C93 C104 1.442(10) . ?
C94 C95 1.340(10) . ?
C94 Fe3 2.361(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.390(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.345(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.377(10) . ?
C98 C99A 1.448(11) . ?
C99A N34A 1.322(10) . ?
C99A C10B 1.365(11) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.322(13) . ?
C11A C10B 1.337(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.316(13) . ?
N34A C0AA 1.321(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.377(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.343(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.384(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.366(10) . ?
C108 C109 1.460(10) . ?
C109 C110 1.365(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.368(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.367(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.355(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.342(12) . ?
B1 F12 1.297(12) . ?
B1 F13 1.375(12) . ?
B1 F14 1.353(12) . ?
B2 F21 1.348(12) . ?
B2 F22 1.309(14) . ?
B2 F23 1.325(13) . ?
B2 F24 1.354(13) . ?
B3 F31 1.310(10) . ?
B3 F32 1.359(10) . ?
B3 F33 1.353(10) . ?
B3 F34 1.380(11) . ?
B0AA F5 1.462(14) . ?
B0AA F6 1.272(12) . ?
B0AA F1 1.299(12) . ?
B0AA F2 1.305(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 160.7(3) . . ?
N1 Fe1 N32 94.6(2) . . ?
N3 Fe1 N1 79.3(3) . . ?
N3 Fe1 N4 81.5(3) . . ?
N3 Fe1 N32 103.3(3) . . ?
N3 Fe1 N35 175.7(3) . . ?
N3 Fe1 N36 96.6(3) . . ?
N4 Fe1 N32 90.0(2) . . ?
N35 Fe1 N1 104.2(3) . . ?
N35 Fe1 N4 95.0(3) . . ?
N35 Fe1 N32 79.1(3) . . ?
N35 Fe1 N36 81.0(3) . . ?
N36 Fe1 N1 88.8(2) . . ?
N36 Fe1 N4 93.2(3) . . ?
N36 Fe1 N32 160.1(3) . . ?
N12 Fe2 N16 160.9(3) . . ?
N12 Fe2 N21 95.9(2) . . ?
N15 Fe2 N12 79.9(3) . . ?
N15 Fe2 N16 81.0(3) . . ?
N15 Fe2 N21 102.2(3) . . ?
N15 Fe2 N24 97.5(3) . . ?
N21 Fe2 N16 89.5(2) . . ?
N23 Fe2 N12 101.7(2) . . ?
N23 Fe2 N15 177.2(3) . . ?
N23 Fe2 N16 97.3(2) . . ?
N23 Fe2 N21 79.9(3) . . ?
N23 Fe2 N24 80.4(3) . . ?
N24 Fe2 N12 88.1(2) . . ?
N24 Fe2 N16 93.0(2) . . ?
N24 Fe2 N21 160.3(3) . . ?
N2 N1 Fe1 136.9(5) . . ?
N2 N1 C2 105.5(6) . . ?
C2 N1 Fe1 117.3(5) . . ?
N1 N2 H2 124.2 . . ?
C3 N2 N1 111.5(6) . . ?
C3 N2 H2 124.2 . . ?
C4 N3 Fe1 120.7(6) . . ?
C4 N3 C8 118.3(7) . . ?
C8 N3 Fe1 120.7(6) . . ?
C9 N4 Fe1 115.1(6) . . ?
C13 N4 Fe1 128.1(6) . . ?
C13 N4 C9 116.7(7) . . ?
C18 N5 C14 118.1(6) . . ?
C19 N6 C23 117.2(7) . . ?
N12 N11 H11 124.1 . . ?
N12 N11 C32 111.9(5) . . ?
C32 N11 H11 124.1 . . ?
N11 N12 Fe2 140.3(5) . . ?
N11 N12 C33 104.0(5) . . ?
C33 N12 Fe2 115.4(5) . . ?
C34 N13 C38 119.1(7) . . ?
C43 N14 C39 117.9(8) . . ?
C44 N15 Fe2 120.0(5) . . ?
C44 N15 C48 120.3(6) . . ?
C48 N15 Fe2 119.3(5) . . ?
C49 N16 Fe2 114.8(5) . . ?
C53 N16 Fe2 127.2(5) . . ?
C53 N16 C49 117.9(6) . . ?
N22 N21 Fe2 137.9(5) . . ?
C62 N21 Fe2 115.7(6) . . ?
C62 N21 N22 106.2(5) . . ?
N21 N22 C63 109.2(6) . . ?
N21 N22 Fe3 151.4(6) . . ?
C63 N22 Fe3 95.5(7) . . ?
C64 N23 Fe2 120.3(5) . . ?
C68 N23 Fe2 119.7(5) . . ?
C68 N23 C64 119.9(6) . . ?
C69 N24 Fe2 115.7(5) . . ?
C69 N24 C73 118.1(7) . . ?
C73 N24 Fe2 126.2(5) . . ?
C74 N25 C78 118.2(8) . . ?
C74 N25 Fe3 99.2(7) . . ?
C78 N25 Fe3 130.0(7) . . ?
C83 N26 C79 118.8(9) . . ?
N32 N31 C92 108.7(6) . . ?
N32 N31 Fe3 155.9(7) . . ?
C92 N31 Fe3 94.0(7) . . ?
N31 N32 Fe1 136.5(6) . . ?
N31 N32 C93 106.6(6) . . ?
C93 N32 Fe1 116.3(6) . . ?
C94 N33 Fe3 99.0(7) . . ?
C98 N33 C94 117.4(7) . . ?
C98 N33 Fe3 130.7(8) . . ?
C104 N35 Fe1 120.5(6) . . ?
C104 N35 C108 119.3(6) . . ?
C108 N35 Fe1 119.7(5) . . ?
C109 N36 Fe1 116.0(5) . . ?
C113 N36 Fe1 126.2(6) . . ?
C113 N36 C109 117.6(7) . . ?
C2 C1 H1 127.6 . . ?
C3 C1 H1 127.6 . . ?
C3 C1 C2 104.9(7) . . ?
N1 C2 C1 109.3(7) . . ?
N1 C2 C4 111.1(7) . . ?
C1 C2 C4 139.4(8) . . ?
N2 C3 C1 108.7(7) . . ?
N2 C3 C14 121.5(7) . . ?
C1 C3 C14 129.8(8) . . ?
N3 C4 C2 111.5(7) . . ?
N3 C4 C5 123.2(8) . . ?
C5 C4 C2 125.3(9) . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(8) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(8) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(8) . . ?
C8 C7 H7 119.8 . . ?
N3 C8 C9 108.2(8) . . ?
C7 C8 N3 120.9(8) . . ?
C7 C8 C9 130.9(10) . . ?
N4 C9 C8 114.4(8) . . ?
N4 C9 C10 123.9(9) . . ?
C10 C9 C8 121.7(10) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.1(9) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 C10 119.5(9) . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(9) . . ?
C13 C12 H12 120.3 . . ?
N4 C13 C12 122.2(9) . . ?
N4 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N5 C14 C3 116.6(6) . . ?
N5 C14 C15 123.3(7) . . ?
C15 C14 C3 119.9(8) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.4(7) . . ?
C16 C15 H15 121.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(7) . . ?
C18 C17 H17 120.2 . . ?
N5 C18 C17 121.3(7) . . ?
N5 C18 C19 117.2(7) . . ?
C17 C18 C19 121.4(8) . . ?
N6 C19 C18 114.6(7) . . ?
N6 C19 C20 122.7(7) . . ?
C20 C19 C18 122.6(8) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(8) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(8) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117.5(8) . . ?
C23 C22 H22 121.3 . . ?
N6 C23 C22 123.2(8) . . ?
N6 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C32 C31 H31 127.5 . . ?
C32 C31 C33 105.1(6) . . ?
C33 C31 H31 127.5 . . ?
N11 C32 C31 107.5(6) . . ?
N11 C32 C34 120.6(7) . . ?
C31 C32 C34 132.0(7) . . ?
N12 C33 C31 111.5(6) . . ?
N12 C33 C44 113.9(6) . . ?
C31 C33 C44 134.6(7) . . ?
N13 C34 C32 118.3(7) . . ?
N13 C34 C35 122.9(7) . . ?
C35 C34 C32 118.8(8) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.7(7) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.1(8) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(8) . . ?
C38 C37 H37 119.5 . . ?
N13 C38 C37 119.1(7) . . ?
N13 C38 C39 117.4(8) . . ?
C37 C38 C39 123.4(9) . . ?
N14 C39 C38 115.5(8) . . ?
N14 C39 C40 123.2(8) . . ?
C40 C39 C38 121.0(10) . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.1(9) . . ?
C41 C40 H40 121.4 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.6(8) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 122.1 . . ?
C43 C42 C41 115.8(9) . . ?
C43 C42 H42 122.1 . . ?
N14 C43 C42 124.2(9) . . ?
N14 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
N15 C44 C33 110.4(6) . . ?
N15 C44 C45 121.7(7) . . ?
C45 C44 C33 127.9(7) . . ?
C44 C45 H45 121.0 . . ?
C44 C45 C46 118.0(7) . . ?
C46 C45 H45 121.0 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(7) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(7) . . ?
C48 C47 H47 120.6 . . ?
N15 C48 C47 120.4(7) . . ?
N15 C48 C49 111.1(7) . . ?
C47 C48 C49 128.5(8) . . ?
N16 C49 C48 113.6(7) . . ?
N16 C49 C50 122.2(7) . . ?
C50 C49 C48 124.1(8) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.0(8) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 119.0(8) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(8) . . ?
C53 C52 H52 119.9 . . ?
N16 C53 C52 121.7(8) . . ?
N16 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C62 C61 H61 127.7 . . ?
C62 C61 C63 104.7(7) . . ?
C63 C61 H61 127.7 . . ?
N21 C62 C61 111.1(6) . . ?
N21 C62 C64 113.7(7) . . ?
C61 C62 C64 135.1(7) . . ?
N22 C63 C61 108.8(7) . . ?
N22 C63 C74 119.2(8) . . ?
N22 C63 Fe3 51.8(5) . . ?
C61 C63 C74 132.0(9) . . ?
C61 C63 Fe3 156.4(7) . . ?
C74 C63 Fe3 68.6(6) . . ?
N23 C64 C62 110.0(6) . . ?
N23 C64 C65 121.2(7) . . ?
C65 C64 C62 128.8(8) . . ?
C64 C65 H65 121.7 . . ?
C66 C65 C64 116.6(7) . . ?
C66 C65 H65 121.7 . . ?
C65 C66 H66 118.5 . . ?
C67 C66 C65 123.0(7) . . ?
C67 C66 H66 118.5 . . ?
C66 C67 H67 121.5 . . ?
C66 C67 C68 116.9(7) . . ?
C68 C67 H67 121.5 . . ?
N23 C68 C67 122.3(7) . . ?
N23 C68 C69 111.7(7) . . ?
C67 C68 C69 126.0(8) . . ?
N24 C69 C68 112.5(7) . . ?
N24 C69 C70 122.1(8) . . ?
C70 C69 C68 125.4(8) . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.1(8) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 121.2 . . ?
C70 C71 C72 117.5(8) . . ?
C72 C71 H71 121.2 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 119.9(8) . . ?
C73 C72 H72 120.0 . . ?
N24 C73 H73 118.9 . . ?
C72 C73 N24 122.2(7) . . ?
C72 C73 H73 118.9 . . ?
N25 C74 C63 117.8(8) . . ?
N25 C74 C75 122.4(9) . . ?
N25 C74 Fe3 46.9(5) . . ?
C63 C74 Fe3 76.4(6) . . ?
C75 C74 C63 119.8(10) . . ?
C75 C74 Fe3 153.9(7) . . ?
C74 C75 H75 120.6 . . ?
C74 C75 C76 118.7(9) . . ?
C76 C75 H75 120.6 . . ?
C75 C76 H76 120.8 . . ?
C77 C76 C75 118.4(9) . . ?
C77 C76 H76 120.8 . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 121.0(10) . . ?
C78 C77 H77 119.5 . . ?
N25 C78 C77 121.1(10) . . ?
N25 C78 C79 115.9(9) . . ?
C77 C78 C79 122.9(10) . . ?
N26 C79 C78 115.3(9) . . ?
N26 C79 C80 120.1(9) . . ?
C80 C79 C78 124.6(10) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.1(10) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 119.7 . . ?
C80 C81 C82 120.5(9) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 121.9 . . ?
C81 C82 C83 116.1(10) . . ?
C83 C82 H82 121.9 . . ?
N26 C83 C82 124.3(11) . . ?
N26 C83 H83 117.9 . . ?
C82 C83 H83 117.9 . . ?
C92 C91 H91 128.4 . . ?
C92 C91 C93 103.2(7) . . ?
C93 C91 H91 128.4 . . ?
N31 C92 C91 110.5(7) . . ?
N31 C92 C94 121.0(8) . . ?
N31 C92 Fe3 53.1(5) . . ?
C91 C92 C94 128.4(8) . . ?
C91 C92 Fe3 162.0(7) . . ?
C94 C92 Fe3 68.9(6) . . ?
N32 C93 C91 111.0(7) . . ?
N32 C93 C104 113.1(7) . . ?
C91 C93 C104 135.8(8) . . ?
N33 C94 C92 115.4(7) . . ?
N33 C94 C95 125.0(8) . . ?
N33 C94 Fe3 47.1(5) . . ?
C92 C94 Fe3 74.7(6) . . ?
C95 C94 C92 119.6(8) . . ?
C95 C94 Fe3 151.7(7) . . ?
C94 C95 H95 121.6 . . ?
C94 C95 C96 116.8(8) . . ?
C96 C95 H95 121.6 . . ?
C95 C96 H96 120.2 . . ?
C97 C96 C95 119.5(8) . . ?
C97 C96 H96 120.2 . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.0(8) . . ?
C98 C97 H97 120.0 . . ?
N33 C98 C97 121.2(8) . . ?
N33 C98 C99A 117.7(7) . . ?
C97 C98 C99A 121.1(8) . . ?
N34A C99A C98 118.2(8) . . ?
N34A C99A C10B 119.0(9) . . ?
C10B C99A C98 122.9(9) . . ?
C12A C11A H11B 118.8 . . ?
C12A C11A C10B 122.3(10) . . ?
C10B C11A H11B 118.8 . . ?
C11A C12A H12A 122.1 . . ?
C0AA C12A C11A 115.9(10) . . ?
C0AA C12A H12A 122.1 . . ?
C0AA N34A C99A 118.4(8) . . ?
C99A C10B H10B 120.4 . . ?
C11A C10B C99A 119.2(9) . . ?
C11A C10B H10B 120.4 . . ?
N35 C104 C93 110.1(7) . . ?
N35 C104 C105 121.9(7) . . ?
C105 C104 C93 128.0(8) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 C104 118.7(7) . . ?
C106 C105 H105 120.6 . . ?
C105 C106 H106 119.8 . . ?
C105 C106 C107 120.3(8) . . ?
C107 C106 H106 119.8 . . ?
C106 C107 H107 120.2 . . ?
C108 C107 C106 119.5(8) . . ?
C108 C107 H107 120.2 . . ?
N35 C108 C107 120.1(7) . . ?
N35 C108 C109 109.7(7) . . ?
C107 C108 C109 130.2(9) . . ?
N36 C109 C108 113.4(7) . . ?
N36 C109 C110 122.9(8) . . ?
C110 C109 C108 123.7(10) . . ?
C109 C110 H110 121.5 . . ?
C109 C110 C111 117.0(9) . . ?
C111 C110 H110 121.5 . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 121.1(9) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 H112 120.8 . . ?
C113 C112 C111 118.3(9) . . ?
C113 C112 H112 120.8 . . ?
N36 C113 C112 123.1(8) . . ?
N36 C113 H113 118.5 . . ?
C112 C113 H113 118.5 . . ?
F11 B1 F13 109.8(9) . . ?
F11 B1 F14 105.6(8) . . ?
F12 B1 F11 110.6(12) . . ?
F12 B1 F13 109.8(9) . . ?
F12 B1 F14 112.1(11) . . ?
F14 B1 F13 108.9(10) . . ?
F21 B2 F24 109.2(11) . . ?
F22 B2 F21 111.7(10) . . ?
F22 B2 F23 110.4(12) . . ?
F22 B2 F24 105.7(10) . . ?
F23 B2 F21 108.9(10) . . ?
F23 B2 F24 110.8(10) . . ?
F31 B3 F32 110.3(7) . . ?
F31 B3 F33 112.7(8) . . ?
F31 B3 F34 107.4(9) . . ?
F32 B3 F34 106.1(8) . . ?
F33 B3 F32 111.3(8) . . ?
F33 B3 F34 108.8(7) . . ?
F6 B0AA F5 94.5(9) . . ?
F6 B0AA F1 114.3(10) . . ?
F6 B0AA F2 118.1(11) . . ?
F1 B0AA F5 104.9(10) . . ?
F1 B0AA F2 119.2(10) . . ?
F2 B0AA F5 99.7(10) . . ?
C12A C0AA N34A 125.2(10) . . ?
C12A C0AA H0AA 117.4 . . ?
N34A C0AA H0AA 117.4 . . ?
N22 Fe3 N31 101.4(6) . . ?
N25 Fe3 N22 99.1(7) . . ?
N25 Fe3 N31 102.0(7) . . ?
N33 Fe3 N22 102.6(7) . . ?
N33 Fe3 N25 145.0(9) . . ?
N33 Fe3 N31 100.2(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 -169.8(5) . . . . ?
Fe1 N1 C2 C1 172.3(4) . . . . ?
Fe1 N1 C2 C4 -4.1(7) . . . . ?
Fe1 N3 C4 C2 1.6(8) . . . . ?
Fe1 N3 C4 C5 -177.1(6) . . . . ?
Fe1 N3 C8 C7 176.6(5) . . . . ?
Fe1 N3 C8 C9 -2.9(8) . . . . ?
Fe1 N4 C9 C8 0.1(8) . . . . ?
Fe1 N4 C9 C10 -177.7(6) . . . . ?
Fe1 N4 C13 C12 179.1(6) . . . . ?
Fe1 N32 C93 C91 170.0(4) . . . . ?
Fe1 N32 C93 C104 -7.7(7) . . . . ?
Fe1 N35 C104 C93 4.9(7) . . . . ?
Fe1 N35 C104 C105 -174.4(5) . . . . ?
Fe1 N35 C108 C107 175.2(5) . . . . ?
Fe1 N35 C108 C109 -4.4(7) . . . . ?
Fe1 N36 C109 C108 -3.1(8) . . . . ?
Fe1 N36 C109 C110 176.3(6) . . . . ?
Fe1 N36 C113 C112 -176.4(7) . . . . ?
Fe2 N12 C33 C31 173.6(4) . . . . ?
Fe2 N12 C33 C44 -5.3(7) . . . . ?
Fe2 N15 C44 C33 3.0(8) . . . . ?
Fe2 N15 C44 C45 -174.1(5) . . . . ?
Fe2 N15 C48 C47 176.1(5) . . . . ?
Fe2 N15 C48 C49 -4.3(8) . . . . ?
Fe2 N16 C49 C48 -5.1(8) . . . . ?
Fe2 N16 C49 C50 178.7(6) . . . . ?
Fe2 N16 C53 C52 -178.0(7) . . . . ?
Fe2 N21 N22 C63 -172.3(5) . . . . ?
Fe2 N21 N22 Fe3 39.5(16) . . . . ?
Fe2 N21 C62 C61 173.1(5) . . . . ?
Fe2 N21 C62 C64 -5.9(7) . . . . ?
Fe2 N23 C64 C62 2.5(7) . . . . ?
Fe2 N23 C64 C65 -178.3(5) . . . . ?
Fe2 N23 C68 C67 179.4(5) . . . . ?
Fe2 N23 C68 C69 -1.1(7) . . . . ?
Fe2 N24 C69 C68 -2.5(7) . . . . ?
Fe2 N24 C69 C70 178.4(5) . . . . ?
Fe2 N24 C73 C72 -176.5(6) . . . . ?
N1 Fe1 N3 C4 -3.0(5) . . . . ?
N1 Fe1 N3 C8 -177.3(6) . . . . ?
N1 Fe1 N35 C104 -99.3(5) . . . . ?
N1 Fe1 N35 C108 88.7(5) . . . . ?
N1 N2 C3 C1 -3.1(8) . . . . ?
N1 N2 C3 C14 179.4(6) . . . . ?
N1 C2 C4 N3 1.6(8) . . . . ?
N1 C2 C4 C5 -179.7(7) . . . . ?
N2 N1 C2 C1 -2.4(7) . . . . ?
N2 N1 C2 C4 -178.8(5) . . . . ?
N2 C3 C14 N5 36.2(9) . . . . ?
N2 C3 C14 C15 -138.7(7) . . . . ?
N3 C4 C5 C6 0.9(12) . . . . ?
N3 C8 C9 N4 1.6(9) . . . . ?
N3 C8 C9 C10 179.5(7) . . . . ?
N4 Fe1 N3 C4 176.7(6) . . . . ?
N4 Fe1 N3 C8 2.4(5) . . . . ?
N4 Fe1 N35 C104 81.9(5) . . . . ?
N4 Fe1 N35 C108 -90.2(5) . . . . ?
N4 C9 C10 C11 -2.7(13) . . . . ?
N5 C14 C15 C16 1.6(10) . . . . ?
N5 C18 C19 N6 -17.4(9) . . . . ?
N5 C18 C19 C20 165.5(7) . . . . ?
N6 C19 C20 C21 -0.8(11) . . . . ?
N11 N12 C33 C31 -1.4(7) . . . . ?
N11 N12 C33 C44 179.6(5) . . . . ?
N11 C32 C34 N13 29.7(9) . . . . ?
N11 C32 C34 C35 -148.7(7) . . . . ?
N12 Fe2 N15 C44 -4.7(5) . . . . ?
N12 Fe2 N15 C48 -177.3(5) . . . . ?
N12 Fe2 N23 C64 -98.4(5) . . . . ?
N12 Fe2 N23 C68 85.8(5) . . . . ?
N12 N11 C32 C31 -2.1(7) . . . . ?
N12 N11 C32 C34 179.0(6) . . . . ?
N12 C33 C44 N15 1.6(8) . . . . ?
N12 C33 C44 C45 178.6(7) . . . . ?
N13 C34 C35 C36 0.0(11) . . . . ?
N13 C38 C39 N14 -3.3(10) . . . . ?
N13 C38 C39 C40 -177.9(7) . . . . ?
N14 C39 C40 C41 3.8(13) . . . . ?
N15 C44 C45 C46 -0.7(11) . . . . ?
N15 C48 C49 N16 6.0(9) . . . . ?
N15 C48 C49 C50 -178.0(7) . . . . ?
N16 Fe2 N15 C44 174.0(5) . . . . ?
N16 Fe2 N15 C48 1.4(5) . . . . ?
N16 Fe2 N23 C64 83.7(5) . . . . ?
N16 Fe2 N23 C68 -92.1(5) . . . . ?
N16 C49 C50 C51 -1.6(13) . . . . ?
N21 Fe2 N15 C44 -98.6(5) . . . . ?
N21 Fe2 N15 C48 88.8(5) . . . . ?
N21 Fe2 N23 C64 -4.4(5) . . . . ?
N21 Fe2 N23 C68 179.8(5) . . . . ?
N21 N22 C63 C61 -0.7(8) . . . . ?
N21 N22 C63 C74 -179.2(6) . . . . ?
N21 N22 C63 Fe3 -165.3(7) . . . . ?
N21 C62 C64 N23 2.3(8) . . . . ?
N21 C62 C64 C65 -176.9(7) . . . . ?
N22 N21 C62 C61 -2.7(8) . . . . ?
N22 N21 C62 C64 178.3(5) . . . . ?
N22 C63 C74 N25 34.6(10) . . . . ?
N22 C63 C74 C75 -146.1(7) . . . . ?
N22 C63 C74 Fe3 11.7(7) . . . . ?
N23 C64 C65 C66 0.5(10) . . . . ?
N23 C68 C69 N24 2.3(8) . . . . ?
N23 C68 C69 C70 -178.7(7) . . . . ?
N24 Fe2 N15 C44 82.0(5) . . . . ?
N24 Fe2 N15 C48 -90.5(5) . . . . ?
N24 Fe2 N23 C64 175.6(5) . . . . ?
N24 Fe2 N23 C68 -0.2(5) . . . . ?
N24 C69 C70 C71 -2.4(11) . . . . ?
N25 C74 C75 C76 -3.9(12) . . . . ?
N25 C78 C79 N26 -0.8(11) . . . . ?
N25 C78 C79 C80 -179.2(7) . . . . ?
N26 C79 C80 C81 0.5(13) . . . . ?
N31 N32 C93 C91 -2.5(7) . . . . ?
N31 N32 C93 C104 179.8(5) . . . . ?
N31 C92 C94 N33 35.6(10) . . . . ?
N31 C92 C94 C95 -142.3(8) . . . . ?
N31 C92 C94 Fe3 11.2(7) . . . . ?
N32 Fe1 N3 C4 -95.3(5) . . . . ?
N32 Fe1 N3 C8 90.5(6) . . . . ?
N32 Fe1 N35 C104 -7.2(5) . . . . ?
N32 Fe1 N35 C108 -179.2(5) . . . . ?
N32 N31 C92 C91 0.1(8) . . . . ?
N32 N31 C92 C94 175.3(6) . . . . ?
N32 N31 C92 Fe3 -171.6(7) . . . . ?
N32 C93 C104 N35 2.0(8) . . . . ?
N32 C93 C104 C105 -178.6(6) . . . . ?
N33 C94 C95 C96 3.0(13) . . . . ?
N33 C98 C99A N34A -15.0(12) . . . . ?
N33 C98 C99A C10B 164.2(8) . . . . ?
N35 C104 C105 C106 1.0(11) . . . . ?
N35 C108 C109 N36 4.6(8) . . . . ?
N35 C108 C109 C110 -174.8(7) . . . . ?
N36 Fe1 N3 C4 84.4(6) . . . . ?
N36 Fe1 N3 C8 -89.8(6) . . . . ?
N36 Fe1 N35 C104 174.4(5) . . . . ?
N36 Fe1 N35 C108 2.3(5) . . . . ?
N36 C109 C110 C111 1.2(12) . . . . ?
C1 C2 C4 N3 -173.1(8) . . . . ?
C1 C2 C4 C5 5.5(14) . . . . ?
C1 C3 C14 N5 -140.8(7) . . . . ?
C1 C3 C14 C15 44.4(11) . . . . ?
C2 N1 N2 C3 3.4(7) . . . . ?
C2 C1 C3 N2 1.4(8) . . . . ?
C2 C1 C3 C14 178.7(7) . . . . ?
C2 C4 C5 C6 -177.6(7) . . . . ?
C3 C1 C2 N1 0.7(8) . . . . ?
C3 C1 C2 C4 175.5(9) . . . . ?
C3 C14 C15 C16 176.1(7) . . . . ?
C4 N3 C8 C7 2.2(10) . . . . ?
C4 N3 C8 C9 -177.3(6) . . . . ?
C4 C5 C6 C7 1.3(12) . . . . ?
C5 C6 C7 C8 -1.7(13) . . . . ?
C6 C7 C8 N3 -0.1(12) . . . . ?
C6 C7 C8 C9 179.3(8) . . . . ?
C7 C8 C9 N4 -177.8(8) . . . . ?
C7 C8 C9 C10 0.1(13) . . . . ?
C8 N3 C4 C2 176.0(6) . . . . ?
C8 N3 C4 C5 -2.7(10) . . . . ?
C8 C9 C10 C11 179.6(8) . . . . ?
C9 N4 C13 C12 -1.6(12) . . . . ?
C9 C10 C11 C12 1.2(14) . . . . ?
C10 C11 C12 C13 0.0(15) . . . . ?
C11 C12 C13 N4 0.2(14) . . . . ?
C13 N4 C9 C8 -179.3(7) . . . . ?
C13 N4 C9 C10 2.9(11) . . . . ?
C14 N5 C18 C17 0.9(9) . . . . ?
C14 N5 C18 C19 178.2(6) . . . . ?
C14 C15 C16 C17 -1.9(10) . . . . ?
C15 C16 C17 C18 1.8(11) . . . . ?
C16 C17 C18 N5 -1.3(10) . . . . ?
C16 C17 C18 C19 -178.5(6) . . . . ?
C17 C18 C19 N6 159.9(6) . . . . ?
C17 C18 C19 C20 -17.2(10) . . . . ?
C18 N5 C14 C3 -175.7(6) . . . . ?
C18 N5 C14 C15 -1.1(10) . . . . ?
C18 C19 C20 C21 176.0(7) . . . . ?
C19 N6 C23 C22 -0.7(12) . . . . ?
C19 C20 C21 C22 0.3(12) . . . . ?
C20 C21 C22 C23 0.0(13) . . . . ?
C21 C22 C23 N6 0.2(13) . . . . ?
C23 N6 C19 C18 -176.0(7) . . . . ?
C23 N6 C19 C20 1.0(11) . . . . ?
C31 C32 C34 N13 -148.8(7) . . . . ?
C31 C32 C34 C35 32.8(11) . . . . ?
C31 C33 C44 N15 -177.0(7) . . . . ?
C31 C33 C44 C45 -0.1(13) . . . . ?
C32 N11 N12 Fe2 -170.8(5) . . . . ?
C32 N11 N12 C33 2.2(7) . . . . ?
C32 C31 C33 N12 0.2(8) . . . . ?
C32 C31 C33 C44 178.8(7) . . . . ?
C32 C34 C35 C36 178.3(7) . . . . ?
C33 C31 C32 N11 1.1(7) . . . . ?
C33 C31 C32 C34 179.8(7) . . . . ?
C33 C44 C45 C46 -177.3(7) . . . . ?
C34 N13 C38 C37 -0.6(10) . . . . ?
C34 N13 C38 C39 177.4(6) . . . . ?
C34 C35 C36 C37 -0.2(11) . . . . ?
C35 C36 C37 C38 0.1(12) . . . . ?
C36 C37 C38 N13 0.3(11) . . . . ?
C36 C37 C38 C39 -177.5(7) . . . . ?
C37 C38 C39 N14 174.6(8) . . . . ?
C37 C38 C39 C40 -0.1(12) . . . . ?
C38 N13 C34 C32 -178.0(6) . . . . ?
C38 N13 C34 C35 0.4(10) . . . . ?
C38 C39 C40 C41 178.1(7) . . . . ?
C39 N14 C43 C42 0.4(15) . . . . ?
C39 C40 C41 C42 -1.8(14) . . . . ?
C40 C41 C42 C43 -0.7(14) . . . . ?
C41 C42 C43 N14 1.4(15) . . . . ?
C43 N14 C39 C38 -177.7(8) . . . . ?
C43 N14 C39 C40 -3.2(13) . . . . ?
C44 N15 C48 C47 3.5(10) . . . . ?
C44 N15 C48 C49 -176.9(6) . . . . ?
C44 C45 C46 C47 1.1(12) . . . . ?
C45 C46 C47 C48 0.7(12) . . . . ?
C46 C47 C48 N15 -3.1(11) . . . . ?
C46 C47 C48 C49 177.4(8) . . . . ?
C47 C48 C49 N16 -174.5(7) . . . . ?
C47 C48 C49 C50 1.6(13) . . . . ?
C48 N15 C44 C33 175.5(6) . . . . ?
C48 N15 C44 C45 -1.6(10) . . . . ?
C48 C49 C50 C51 -177.3(8) . . . . ?
C49 N16 C53 C52 -0.9(12) . . . . ?
C49 C50 C51 C52 1.5(15) . . . . ?
C50 C51 C52 C53 -1.1(16) . . . . ?
C51 C52 C53 N16 0.9(15) . . . . ?
C53 N16 C49 C48 177.4(7) . . . . ?
C53 N16 C49 C50 1.3(11) . . . . ?
C61 C62 C64 N23 -176.4(7) . . . . ?
C61 C62 C64 C65 4.4(13) . . . . ?
C61 C63 C74 N25 -143.5(8) . . . . ?
C61 C63 C74 C75 35.8(13) . . . . ?
C61 C63 C74 Fe3 -166.4(10) . . . . ?
C62 N21 N22 C63 2.0(7) . . . . ?
C62 N21 N22 Fe3 -146.1(12) . . . . ?
C62 C61 C63 N22 -0.9(8) . . . . ?
C62 C61 C63 C74 177.3(8) . . . . ?
C62 C61 C63 Fe3 30.6(19) . . . . ?
C62 C64 C65 C66 179.6(7) . . . . ?
C63 C61 C62 N21 2.2(8) . . . . ?
C63 C61 C62 C64 -179.0(8) . . . . ?
C63 C74 C75 C76 176.9(8) . . . . ?
C64 N23 C68 C67 3.6(10) . . . . ?
C64 N23 C68 C69 -176.9(5) . . . . ?
C64 C65 C66 C67 0.3(11) . . . . ?
C65 C66 C67 C68 0.7(11) . . . . ?
C66 C67 C68 N23 -2.7(10) . . . . ?
C66 C67 C68 C69 177.9(6) . . . . ?
C67 C68 C69 N24 -178.2(6) . . . . ?
C67 C68 C69 C70 0.8(11) . . . . ?
C68 N23 C64 C62 178.2(6) . . . . ?
C68 N23 C64 C65 -2.5(10) . . . . ?
C68 C69 C70 C71 178.7(7) . . . . ?
C69 N24 C73 C72 0.7(10) . . . . ?
C69 C70 C71 C72 2.2(12) . . . . ?
C70 C71 C72 C73 -0.7(12) . . . . ?
C71 C72 C73 N24 -0.7(12) . . . . ?
C73 N24 C69 C68 180.0(6) . . . . ?
C73 N24 C69 C70 0.9(10) . . . . ?
C74 N25 C78 C77 -2.4(11) . . . . ?
C74 N25 C78 C79 -179.5(7) . . . . ?
C74 N25 Fe3 N22 19.1(7) . . . . ?
C74 N25 Fe3 N31 122.9(6) . . . . ?
C74 N25 Fe3 N33 -108.8(15) . . . . ?
C74 C75 C76 C77 2.6(13) . . . . ?
C75 C76 C77 C78 -1.3(14) . . . . ?
C76 C77 C78 N25 1.3(13) . . . . ?
C76 C77 C78 C79 178.2(8) . . . . ?
C77 C78 C79 N26 -177.9(8) . . . . ?
C77 C78 C79 C80 3.8(13) . . . . ?
C78 N25 C74 C63 -177.0(7) . . . . ?
C78 N25 C74 C75 3.7(11) . . . . ?
C78 N25 C74 Fe3 -145.8(9) . . . . ?
C78 N25 Fe3 N22 158.8(8) . . . . ?
C78 N25 Fe3 N31 -97.4(10) . . . . ?
C78 N25 Fe3 N33 31(2) . . . . ?
C78 C79 C80 C81 178.8(8) . . . . ?
C79 N26 C83 C82 1.4(17) . . . . ?
C79 C80 C81 C82 -0.8(14) . . . . ?
C80 C81 C82 C83 1.2(14) . . . . ?
C81 C82 C83 N26 -1.6(16) . . . . ?
C83 N26 C79 C78 -179.2(9) . . . . ?
C83 N26 C79 C80 -0.8(14) . . . . ?
C91 C92 C94 N33 -150.2(7) . . . . ?
C91 C92 C94 C95 32.0(12) . . . . ?
C91 C92 C94 Fe3 -174.6(8) . . . . ?
C91 C93 C104 N35 -174.9(7) . . . . ?
C91 C93 C104 C105 4.4(13) . . . . ?
C92 N31 N32 Fe1 -168.7(5) . . . . ?
C92 N31 N32 C93 1.4(7) . . . . ?
C92 C91 C93 N32 2.5(8) . . . . ?
C92 C91 C93 C104 179.5(8) . . . . ?
C92 C94 C95 C96 -179.4(7) . . . . ?
C93 C91 C92 N31 -1.6(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 -0.7(11) . . . . ?
C94 N33 C98 C99A 176.2(7) . . . . ?
C94 N33 Fe3 N22 126.6(6) . . . . ?
C94 N33 Fe3 N25 -106.4(15) . . . . ?
C94 N33 Fe3 N31 22.4(7) . . . . ?
C94 C95 C96 C97 -3.4(13) . . . . ?
C95 C96 C97 C98 2.1(14) . . . . ?
C96 C97 C98 N33 0.0(13) . . . . ?
C96 C97 C98 C99A -176.7(8) . . . . ?
C97 C98 C99A N34A 161.9(8) . . . . ?
C97 C98 C99A C10B -18.9(13) . . . . ?
C98 N33 C94 C92 -178.7(6) . . . . ?
C98 N33 C94 C95 -0.9(11) . . . . ?
C98 N33 C94 Fe3 -145.7(9) . . . . ?
C98 N33 Fe3 N22 -94.7(9) . . . . ?
C98 N33 Fe3 N25 32(2) . . . . ?
C98 N33 Fe3 N31 161.0(7) . . . . ?
C98 C99A N34A C0AA 178.8(10) . . . . ?
C98 C99A C10B C11A -179.8(10) . . . . ?
C99A N34A C0AA C12A 2(2) . . . . ?
C11A C12A C0AA N34A -2(2) . . . . ?
C12A C11A C10B C99A 1(2) . . . . ?
N34A C99A C10B C11A -0.6(16) . . . . ?
C10B C99A N34A C0AA -0.4(15) . . . . ?
C10B C11A C12A C0AA 0(2) . . . . ?
C104 N35 C108 C107 3.0(10) . . . . ?
C104 N35 C108 C109 -176.5(6) . . . . ?
C104 C105 C106 C107 -0.3(11) . . . . ?
C105 C106 C107 C108 1.0(12) . . . . ?
C106 C107 C108 N35 -2.4(11) . . . . ?
C106 C107 C108 C109 177.1(7) . . . . ?
C107 C108 C109 N36 -174.9(7) . . . . ?
C107 C108 C109 C110 5.7(13) . . . . ?
C108 N35 C104 C93 177.0(6) . . . . ?
C108 N35 C104 C105 -2.4(9) . . . . ?
C108 C109 C110 C111 -179.6(7) . . . . ?
C109 N36 C113 C112 0.7(12) . . . . ?
C109 C110 C111 C112 -0.8(14) . . . . ?
C110 C111 C112 C113 0.4(15) . . . . ?
C111 C112 C113 N36 -0.3(14) . . . . ?
C113 N36 C109 C108 179.6(6) . . . . ?
C113 N36 C109 C110 -1.1(11) . . . . ?
Fe3 N22 C63 C61 164.6(7) . . . . ?
Fe3 N22 C63 C74 -13.9(8) . . . . ?
Fe3 N25 C74 C63 -31.2(9) . . . . ?
Fe3 N25 C74 C75 149.5(8) . . . . ?
Fe3 N25 C78 C77 -135.9(10) . . . . ?
Fe3 N25 C78 C79 47.0(12) . . . . ?
Fe3 N31 N32 Fe1 32.1(17) . . . . ?
Fe3 N31 N32 C93 -157.7(13) . . . . ?
Fe3 N31 C92 C91 171.7(6) . . . . ?
Fe3 N31 C92 C94 -13.1(8) . . . . ?
Fe3 N33 C94 C92 -33.0(8) . . . . ?
Fe3 N33 C94 C95 144.7(9) . . . . ?
Fe3 N33 C98 C97 -133.3(9) . . . . ?
Fe3 N33 C98 C99A 43.5(12) . . . . ?
Fe3 C63 C74 N25 22.9(6) . . . . ?
Fe3 C63 C74 C75 -157.8(8) . . . . ?
Fe3 C74 C75 C76 53(2) . . . . ?
Fe3 C92 C94 N33 24.4(6) . . . . ?
Fe3 C92 C94 C95 -153.5(8) . . . . ?
Fe3 C94 C95 C96 66.0(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 
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data_tr_2013_fe3_200k_-40ps
_database_code_depnum_ccdc_archive 'CCDC 1942234'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-22 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 .........      0.292 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 .        274 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_-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    C39      --C40      .        7.1 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_tr_2013_fe3_200k_-40ps 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.64 Check
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_PLAT230_tr_2013_fe3_200k_-40ps_2 
;
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_-40ps 
;
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_-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_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      0.162 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 ...............    0.01307 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 ......    115.263 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 06:08 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  0.2915
_diffrn_reflns_av_unetI/netI     0.2368
_diffrn_reflns_Laue_measured_fraction_full 0.693
_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       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121941
_diffrn_reflns_point_group_measured_fraction_full 0.693
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        22.815
_diffrn_reflns_theta_max         22.815
_diffrn_reflns_theta_min         1.775
_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                5133
_reflns_number_total             8361
_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         0.687
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0024(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   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1984
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.007
_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)+(0.1346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1989
_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 0.50268(4) 0.17487(6) 0.26760(4) 0.0679(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48453(4) 0.59033(6) 0.23144(4) 0.0640(4) Uani 1 1 d . . . . .
N1 N 0.4958(3) 0.2476(3) 0.2057(2) 0.0671(16) Uani 1 1 d . . . . .
N2 N 0.4514(3) 0.2877(4) 0.1665(2) 0.0642(15) Uani 1 1 d . . . . .
H2 H 0.413985 0.293143 0.166030 0.077 Uiso 1 1 calc R . . . .
N3 N 0.5823(3) 0.1735(4) 0.2703(3) 0.0736(16) Uani 1 1 d . . . . .
N4 N 0.5382(3) 0.1012(4) 0.3307(2) 0.0768(16) Uani 1 1 d . . . . .
N5 N 0.3883(3) 0.4155(4) 0.0891(2) 0.0642(15) Uani 1 1 d . . . . .
N6 N 0.2935(3) 0.4959(4) 0.1036(3) 0.0827(17) Uani 1 1 d . . . . .
N11 N 0.3915(3) 0.4410(4) 0.1981(2) 0.0625(15) Uani 1 1 d . . . . .
H11 H 0.394661 0.426128 0.166845 0.075 Uiso 1 1 calc R . . . .
N12 N 0.4258(2) 0.5014(3) 0.2316(2) 0.0574(14) Uani 1 1 d . . . . .
N13 N 0.3248(3) 0.2863(4) 0.1569(2) 0.0697(16) Uani 1 1 d . . . . .
N14 N 0.3582(4) 0.1900(4) 0.0882(3) 0.095(2) Uani 1 1 d . . . . .
N15 N 0.4796(3) 0.6094(4) 0.3002(2) 0.0663(15) Uani 1 1 d . . . . .
N16 N 0.5398(3) 0.6873(3) 0.2550(2) 0.0707(15) Uani 1 1 d . . . . .
N21 N 0.5531(2) 0.5118(3) 0.2480(2) 0.0639(15) Uani 1 1 d . . . . .
N22 N 0.5916(3) 0.4715(4) 0.2916(2) 0.0674(15) Uani 1 1 d . . . . .
N23 N 0.4883(3) 0.5771(4) 0.1617(2) 0.0624(15) Uani 1 1 d . . . . .
N24 N 0.4177(3) 0.6641(3) 0.1902(2) 0.0674(15) Uani 1 1 d . . . . .
N25 N 0.6678(3) 0.3414(4) 0.3562(3) 0.0805(17) Uani 1 1 d . . . . .
N26 N 0.6330(4) 0.2580(5) 0.4290(3) 0.119(3) Uani 1 1 d . . . . .
N31 N 0.5409(3) 0.3305(4) 0.3439(2) 0.0684(15) Uani 1 1 d . . . . .
N32 N 0.5016(3) 0.2717(4) 0.3147(2) 0.0645(15) Uani 1 1 d . . . . .
N33 N 0.5904(3) 0.4858(4) 0.4012(2) 0.0777(17) Uani 1 1 d . . . . .
N35 N 0.4231(3) 0.1667(4) 0.2670(2) 0.0645(15) Uani 1 1 d . . . . .
N36 N 0.4753(3) 0.0774(4) 0.2190(2) 0.0707(15) Uani 1 1 d . . . . .
C1 C 0.5311(4) 0.3017(5) 0.1432(3) 0.074(2) Uani 1 1 d . . . . .
H1 H 0.557282 0.317249 0.124254 0.089 Uiso 1 1 calc R . . . .
C2 C 0.5462(4) 0.2568(5) 0.1923(3) 0.072(2) Uani 1 1 d . . . . .
C3 C 0.4708(4) 0.3183(4) 0.1283(3) 0.0668(19) Uani 1 1 d . . . . .
C4 C 0.5974(4) 0.2143(5) 0.2313(3) 0.073(2) Uani 1 1 d . . . . .
C5 C 0.6549(4) 0.2132(5) 0.2297(3) 0.087(2) Uani 1 1 d . . . . .
H5 H 0.664661 0.244551 0.202689 0.104 Uiso 1 1 calc R . . . .
C6 C 0.6981(4) 0.1649(6) 0.2689(5) 0.102(3) Uani 1 1 d . . . . .
H6 H 0.738332 0.161734 0.268760 0.122 Uiso 1 1 calc R . . . .
C7 C 0.6831(4) 0.1210(6) 0.3082(4) 0.095(2) Uani 1 1 d . . . . .
H7 H 0.712984 0.087944 0.335260 0.113 Uiso 1 1 calc R . . . .
C8 C 0.6255(4) 0.1255(5) 0.3081(3) 0.079(2) Uani 1 1 d . . . . .
C9 C 0.5982(5) 0.0840(5) 0.3438(3) 0.087(2) Uani 1 1 d . . . . .
C10 C 0.6297(4) 0.0317(6) 0.3861(4) 0.097(2) Uani 1 1 d . . . . .
H10 H 0.671431 0.019873 0.393353 0.116 Uiso 1 1 calc R . . . .
C11 C 0.6010(5) -0.0035(6) 0.4179(4) 0.112(3) Uani 1 1 d . . . . .
H11A H 0.622682 -0.039140 0.448092 0.135 Uiso 1 1 calc R . . . .
C12 C 0.5407(5) 0.0128(6) 0.4062(4) 0.111(3) Uani 1 1 d . . . . .
H12 H 0.519944 -0.011788 0.427860 0.134 Uiso 1 1 calc R . . . .
C13 C 0.5098(4) 0.0663(5) 0.3618(3) 0.088(2) Uani 1 1 d . . . . .
H13 H 0.467894 0.077897 0.353572 0.106 Uiso 1 1 calc R . . . .
C14 C 0.4301(4) 0.3636(5) 0.0808(3) 0.073(2) Uani 1 1 d . . . . .
C15 C 0.4320(4) 0.3495(5) 0.0293(3) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.462287 0.312911 0.024550 0.093 Uiso 1 1 calc R . . . .
C16 C 0.3900(4) 0.3886(5) -0.0144(3) 0.080(2) Uani 1 1 d . . . . .
H16 H 0.390126 0.378981 -0.050116 0.096 Uiso 1 1 calc R . . . .
C17 C 0.3486(4) 0.4409(5) -0.0062(3) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.319541 0.469693 -0.036141 0.088 Uiso 1 1 calc R . . . .
C18 C 0.3481(4) 0.4533(5) 0.0461(3) 0.0695(19) Uani 1 1 d . . . . .
C19 C 0.3007(3) 0.5081(5) 0.0561(3) 0.074(2) Uani 1 1 d . . . . .
C20 C 0.2654(4) 0.5656(5) 0.0185(3) 0.083(2) Uani 1 1 d . . . . .
H20 H 0.271930 0.574635 -0.014842 0.100 Uiso 1 1 calc R . . . .
C21 C 0.2212(4) 0.6096(5) 0.0292(4) 0.086(2) Uani 1 1 d . . . . .
H21 H 0.196356 0.649797 0.003349 0.103 Uiso 1 1 calc R . . . .
C22 C 0.2120(4) 0.5964(5) 0.0775(4) 0.089(2) Uani 1 1 d . . . . .
H22 H 0.180814 0.626086 0.085658 0.107 Uiso 1 1 calc R . . . .
C23 C 0.2494(4) 0.5392(6) 0.1130(3) 0.094(2) Uani 1 1 d . . . . .
H23 H 0.243685 0.529477 0.146565 0.113 Uiso 1 1 calc R . . . .
C31 C 0.3606(3) 0.4436(5) 0.2671(3) 0.0640(18) Uani 1 1 d . . . . .
H31 H 0.339305 0.432599 0.291168 0.077 Uiso 1 1 calc R . . . .
C32 C 0.3515(3) 0.4059(5) 0.2182(3) 0.0658(18) Uani 1 1 d . . . . .
C33 C 0.4074(3) 0.5010(4) 0.2742(3) 0.0609(18) Uani 1 1 d . . . . .
C34 C 0.3092(3) 0.3399(5) 0.1890(3) 0.0656(19) Uani 1 1 d . . . . .
C35 C 0.2525(4) 0.3355(5) 0.1950(3) 0.078(2) Uani 1 1 d . . . . .
H35 H 0.242478 0.374488 0.218699 0.093 Uiso 1 1 calc R . . . .
C36 C 0.2120(4) 0.2743(6) 0.1663(3) 0.085(2) Uani 1 1 d . . . . .
H36 H 0.173229 0.269273 0.169570 0.102 Uiso 1 1 calc R . . . .
C37 C 0.2285(4) 0.2209(5) 0.1330(3) 0.084(2) Uani 1 1 d . . . . .
H37 H 0.200346 0.178508 0.112260 0.101 Uiso 1 1 calc R . . . .
C38 C 0.2853(4) 0.2260(5) 0.1282(3) 0.0704(19) Uani 1 1 d . . . . .
C39 C 0.3051(4) 0.1732(5) 0.0918(3) 0.078(2) Uani 1 1 d . . . . .
C40 C 0.2680(5) 0.1108(6) 0.0612(4) 0.098(3) Uani 1 1 d . . . . .
H40 H 0.229658 0.099670 0.064115 0.117 Uiso 1 1 calc R . . . .
C41 C 0.2871(5) 0.0642(6) 0.0257(4) 0.110(3) Uani 1 1 d . . . . .
H41 H 0.261277 0.020696 0.003568 0.132 Uiso 1 1 calc R . . . .
C42 C 0.3419(6) 0.0788(6) 0.0216(3) 0.107(3) Uani 1 1 d . . . . .
H42 H 0.356045 0.046013 -0.002175 0.128 Uiso 1 1 calc R . . . .
C43 C 0.3754(5) 0.1430(7) 0.0536(5) 0.118(3) Uani 1 1 d . . . . .
H43 H 0.413881 0.155423 0.051139 0.141 Uiso 1 1 calc R . . . .
C44 C 0.4384(3) 0.5644(5) 0.3152(3) 0.0660(19) Uani 1 1 d . . . . .
C45 C 0.4308(3) 0.5813(5) 0.3630(3) 0.073(2) Uani 1 1 d . . . . .
H45 H 0.402802 0.548400 0.373818 0.088 Uiso 1 1 calc R . . . .
C46 C 0.4645(4) 0.6473(5) 0.3958(3) 0.086(2) Uani 1 1 d . . . . .
H46 H 0.459410 0.660681 0.429202 0.104 Uiso 1 1 calc R . . . .
C47 C 0.5049(4) 0.6929(5) 0.3799(3) 0.084(2) Uani 1 1 d . . . . .
H47 H 0.528826 0.737521 0.402598 0.100 Uiso 1 1 calc R . . . .
C48 C 0.5110(3) 0.6742(5) 0.3311(3) 0.071(2) Uani 1 1 d . . . . .
C49 C 0.5489(3) 0.7181(5) 0.3054(3) 0.076(2) Uani 1 1 d . . . . .
C50 C 0.5887(4) 0.7848(5) 0.3281(3) 0.096(3) Uani 1 1 d . . . . .
H50 H 0.594138 0.804668 0.363826 0.115 Uiso 1 1 calc R . . . .
C51 C 0.6200(5) 0.8220(6) 0.2995(4) 0.116(3) Uani 1 1 d . . . . .
H51 H 0.647852 0.867985 0.314811 0.139 Uiso 1 1 calc R . . . .
C52 C 0.6109(4) 0.7924(6) 0.2484(4) 0.108(3) Uani 1 1 d . . . . .
H52 H 0.631718 0.818884 0.227386 0.130 Uiso 1 1 calc R . . . .
C53 C 0.5718(4) 0.7245(5) 0.2268(3) 0.086(2) Uani 1 1 d . . . . .
H53 H 0.567116 0.703308 0.191544 0.104 Uiso 1 1 calc R . . . .
C61 C 0.6247(3) 0.4462(5) 0.2248(3) 0.075(2) Uani 1 1 d . . . . .
H61 H 0.648473 0.426394 0.204487 0.090 Uiso 1 1 calc R . . . .
C62 C 0.5727(3) 0.4937(5) 0.2065(3) 0.0673(19) Uani 1 1 d . . . . .
C63 C 0.6354(3) 0.4331(5) 0.2787(3) 0.0691(19) Uani 1 1 d . . . . .
C64 C 0.5340(4) 0.5307(5) 0.1553(3) 0.0662(19) Uani 1 1 d . . . . .
C65 C 0.5384(4) 0.5218(5) 0.1050(3) 0.075(2) Uani 1 1 d . . . . .
H65 H 0.570103 0.488391 0.100163 0.090 Uiso 1 1 calc R . . . .
C66 C 0.4962(4) 0.5623(5) 0.0619(3) 0.079(2) Uani 1 1 d . . . . .
H66 H 0.498200 0.556089 0.026620 0.094 Uiso 1 1 calc R . . . .
C67 C 0.4516(3) 0.6109(5) 0.0685(3) 0.072(2) Uani 1 1 d . . . . .
H67 H 0.422644 0.639380 0.038306 0.086 Uiso 1 1 calc R . . . .
C68 C 0.4490(3) 0.6184(5) 0.1195(3) 0.0664(19) Uani 1 1 d . . . . .
C69 C 0.4055(4) 0.6686(5) 0.1365(3) 0.0709(19) Uani 1 1 d . . . . .
C70 C 0.3598(4) 0.7158(5) 0.1028(3) 0.080(2) Uani 1 1 d . . . . .
H70 H 0.354158 0.718998 0.065199 0.096 Uiso 1 1 calc R . . . .
C71 C 0.3212(4) 0.7591(5) 0.1222(4) 0.096(2) Uani 1 1 d . . . . .
H71 H 0.287683 0.790753 0.098284 0.116 Uiso 1 1 calc R . . . .
C72 C 0.3320(4) 0.7559(5) 0.1779(4) 0.089(2) Uani 1 1 d . . . . .
H72 H 0.306544 0.786237 0.192986 0.107 Uiso 1 1 calc R . . . .
C73 C 0.3797(4) 0.7085(5) 0.2100(3) 0.080(2) Uani 1 1 d . . . . .
H73 H 0.387102 0.705960 0.247970 0.096 Uiso 1 1 calc R . . . .
C74 C 0.6831(4) 0.3842(5) 0.3187(4) 0.082(2) Uani 1 1 d . . . . .
C75 C 0.7422(4) 0.3819(6) 0.3188(4) 0.099(3) Uani 1 1 d . . . . .
H75 H 0.752086 0.410230 0.290842 0.119 Uiso 1 1 calc R . . . .
C76 C 0.7864(4) 0.3376(6) 0.3602(5) 0.112(3) Uani 1 1 d . . . . .
H76 H 0.827358 0.336492 0.361984 0.135 Uiso 1 1 calc R . . . .
C77 C 0.7695(5) 0.2960(6) 0.3980(4) 0.109(3) Uani 1 1 d . . . . .
H77 H 0.799113 0.264627 0.426243 0.131 Uiso 1 1 calc R . . . .
C78 C 0.7106(4) 0.2979(5) 0.3966(4) 0.085(2) Uani 1 1 d . . . . .
C79 C 0.6917(5) 0.2529(6) 0.4357(3) 0.092(2) Uani 1 1 d . . . . .
C80 C 0.7314(4) 0.2072(6) 0.4797(4) 0.098(3) Uani 1 1 d . . . . .
H80 H 0.773476 0.203689 0.485220 0.118 Uiso 1 1 calc R . . . .
C81 C 0.7086(6) 0.1680(6) 0.5143(4) 0.104(3) Uani 1 1 d . . . . .
H81 H 0.735359 0.136585 0.544463 0.124 Uiso 1 1 calc R . . . .
C82 C 0.6486(6) 0.1719(6) 0.5075(4) 0.107(3) Uani 1 1 d . . . . .
H82 H 0.632741 0.144511 0.532053 0.128 Uiso 1 1 calc R . . . .
C83 C 0.6130(5) 0.2173(7) 0.4636(5) 0.127(3) Uani 1 1 d . . . . .
H83 H 0.570808 0.220015 0.457306 0.152 Uiso 1 1 calc R . . . .
C91 C 0.4608(4) 0.3385(5) 0.3685(3) 0.0694(19) Uani 1 1 d . . . . .
H91 H 0.434077 0.354166 0.386896 0.083 Uiso 1 1 calc R . . . .
C92 C 0.5165(4) 0.3712(5) 0.3756(3) 0.073(2) Uani 1 1 d . . . . .
C93 C 0.4523(4) 0.2778(5) 0.3286(3) 0.0635(18) Uani 1 1 d . . . . .
C94 C 0.5528(4) 0.4376(5) 0.4166(3) 0.077(2) Uani 1 1 d . . . . .
C95 C 0.5469(4) 0.4409(6) 0.4654(4) 0.101(3) Uani 1 1 d . . . . .
H95 H 0.520538 0.402343 0.474792 0.122 Uiso 1 1 calc R . . . .
C96 C 0.5810(5) 0.5032(6) 0.5018(3) 0.108(3) Uani 1 1 d . . . . .
H96 H 0.576951 0.510336 0.536273 0.130 Uiso 1 1 calc R . . . .
C97 C 0.6204(4) 0.5539(5) 0.4874(4) 0.095(2) Uani 1 1 d . . . . .
H97 H 0.644894 0.595518 0.512291 0.114 Uiso 1 1 calc R . . . .
C98 C 0.6244(4) 0.5446(5) 0.4368(3) 0.082(2) Uani 1 1 d . . . . .
C99A C 0.6683(4) 0.5953(6) 0.4207(4) 0.088(2) Uani 1 1 d . . . . .
C11A C 0.7344(6) 0.7108(7) 0.4317(5) 0.145(4) Uani 1 1 d . . . . .
H11B H 0.753603 0.761526 0.450741 0.173 Uiso 1 1 calc R . . . .
C12A C 0.7480(5) 0.6839(7) 0.3897(5) 0.127(4) Uani 1 1 d . . . . .
H12A H 0.775526 0.715074 0.377393 0.153 Uiso 1 1 calc R . . . .
N34A N 0.6820(4) 0.5669(5) 0.3796(3) 0.127(3) Uani 1 1 d . . . . .
C10B C 0.6947(6) 0.6692(6) 0.4480(4) 0.125(4) Uani 1 1 d . . . . .
H10B H 0.684859 0.689976 0.477919 0.150 Uiso 1 1 calc R . . . .
C104 C 0.4048(4) 0.2176(5) 0.2997(3) 0.0674(19) Uani 1 1 d . . . . .
C105 C 0.3491(4) 0.2085(5) 0.3048(3) 0.075(2) Uani 1 1 d . . . . .
H105 H 0.337767 0.244826 0.328922 0.090 Uiso 1 1 calc R . . . .
C106 C 0.3103(4) 0.1464(5) 0.2745(3) 0.082(2) Uani 1 1 d . . . . .
H106 H 0.270884 0.140447 0.276275 0.099 Uiso 1 1 calc R . . . .
C107 C 0.3291(4) 0.0914(5) 0.2409(3) 0.082(2) Uani 1 1 d . . . . .
H107 H 0.302853 0.046983 0.220209 0.098 Uiso 1 1 calc R . . . .
C108 C 0.3854(4) 0.1023(5) 0.2381(3) 0.073(2) Uani 1 1 d . . . . .
C109 C 0.4172(5) 0.0530(5) 0.2083(3) 0.079(2) Uani 1 1 d . . . . .
C110 C 0.3896(4) -0.0111(6) 0.1728(4) 0.097(3) Uani 1 1 d . . . . .
H110 H 0.348572 -0.026410 0.166169 0.117 Uiso 1 1 calc R . . . .
C111 C 0.4226(6) -0.0529(5) 0.1468(4) 0.112(3) Uani 1 1 d . . . . .
H111 H 0.404599 -0.097478 0.121070 0.134 Uiso 1 1 calc R . . . .
C112 C 0.4821(5) -0.0301(6) 0.1582(4) 0.105(3) Uani 1 1 d . . . . .
H112 H 0.506176 -0.060273 0.141568 0.126 Uiso 1 1 calc R . . . .
C113 C 0.5064(4) 0.0363(5) 0.1937(3) 0.086(2) Uani 1 1 d . . . . .
H113 H 0.547171 0.053494 0.200225 0.104 Uiso 1 1 calc R . . . .
B1 B 0.5417(6) 0.8010(7) 0.0826(5) 0.098(3) Uani 1 1 d . . . . .
F11 F 0.4913(3) 0.7988(3) 0.0951(3) 0.139(2) Uani 1 1 d . . . . .
F12 F 0.5271(5) 0.7991(5) 0.0294(3) 0.253(5) Uani 1 1 d . . . . .
F13 F 0.5793(2) 0.7321(3) 0.1062(2) 0.1164(16) Uani 1 1 d . . . . .
F14 F 0.5701(3) 0.8758(4) 0.1041(3) 0.163(3) Uani 1 1 d . . . . .
B2 B 0.7900(6) 0.9143(9) 0.3687(5) 0.107(3) Uani 1 1 d . . . . .
F21 F 0.7483(2) 0.9124(3) 0.39186(19) 0.1097(15) Uani 1 1 d . . . . .
F22 F 0.8408(3) 0.8739(5) 0.3971(4) 0.209(4) Uani 1 1 d . . . . .
F23 F 0.7680(4) 0.8771(5) 0.3197(3) 0.212(4) Uani 1 1 d . . . . .
F24 F 0.8070(2) 0.9973(4) 0.3637(2) 0.1164(15) Uani 1 1 d . . . . .
B3 B 0.2147(5) 0.9291(6) 0.1319(4) 0.076(2) Uani 1 1 d . . . . .
F31 F 0.1671(3) 0.8781(4) 0.11749(19) 0.142(2) Uani 1 1 d . . . . .
F32 F 0.25142(18) 0.9130(3) 0.18396(18) 0.0945(13) Uani 1 1 d . . . . .
F33 F 0.2459(2) 0.9246(3) 0.09765(18) 0.0944(13) Uani 1 1 d . . . . .
F34 F 0.1941(2) 1.0137(3) 0.1317(2) 0.1198(17) Uani 1 1 d . . . . .
B0AA B 0.5528(6) 0.8023(9) 0.5138(5) 0.108(4) Uani 1 1 d . . . . .
F5 F 0.4982(5) 0.8481(6) 0.4797(4) 0.233(4) Uani 1 1 d . . . . .
F6 F 0.5268(4) 0.7292(4) 0.5108(2) 0.163(3) Uani 1 1 d . . . . .
F1 F 0.5708(3) 0.8399(4) 0.5612(2) 0.155(2) Uani 1 1 d . . . . .
F2 F 0.5865(3) 0.8140(4) 0.4833(2) 0.152(2) Uani 1 1 d . . . . .
C0AA C 0.7214(6) 0.6112(8) 0.3655(5) 0.151(5) Uani 1 1 d . . . . .
H0AA H 0.731734 0.589920 0.335906 0.181 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6095(6) 0.4112(9) 0.3608(5) 0.086(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 1.931(6) . ?
Fe1 N3 1.851(6) . ?
Fe1 N4 1.934(6) . ?
Fe1 N32 1.938(6) . ?
Fe1 N35 1.874(6) . ?
Fe1 N36 1.923(6) . ?
Fe2 N12 1.945(5) . ?
Fe2 N15 1.874(5) . ?
Fe2 N16 1.930(6) . ?
Fe2 N21 1.938(6) . ?
Fe2 N23 1.876(5) . ?
Fe2 N24 1.930(6) . ?
N1 N2 1.330(7) . ?
N1 C2 1.360(8) . ?
N2 H2 0.8800 . ?
N2 C3 1.328(8) . ?
N3 C4 1.351(9) . ?
N3 C8 1.362(9) . ?
N4 C9 1.357(10) . ?
N4 C13 1.337(9) . ?
N5 C14 1.344(8) . ?
N5 C18 1.324(8) . ?
N6 C19 1.329(8) . ?
N6 C23 1.328(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.336(7) . ?
N11 C32 1.345(8) . ?
N12 C33 1.334(7) . ?
N13 C34 1.321(8) . ?
N13 C38 1.338(9) . ?
N14 C39 1.313(9) . ?
N14 C43 1.331(10) . ?
N15 C44 1.357(8) . ?
N15 C48 1.330(8) . ?
N16 C49 1.351(9) . ?
N16 C53 1.355(9) . ?
N21 N22 1.335(7) . ?
N21 C62 1.354(8) . ?
N22 C63 1.331(8) . ?
N22 Fe3 1.948(13) . ?
N23 C64 1.350(8) . ?
N23 C68 1.327(8) . ?
N24 C69 1.338(9) . ?
N24 C73 1.366(9) . ?
N25 C74 1.333(9) . ?
N25 C78 1.353(10) . ?
N25 Fe3 1.780(14) . ?
N26 C79 1.333(11) . ?
N26 C83 1.319(11) . ?
N31 N32 1.327(7) . ?
N31 C92 1.323(8) . ?
N31 Fe3 1.957(15) . ?
N32 C93 1.338(8) . ?
N33 C94 1.324(9) . ?
N33 C98 1.342(9) . ?
N33 Fe3 1.725(14) . ?
N35 C104 1.341(8) . ?
N35 C108 1.365(8) . ?
N36 C109 1.349(9) . ?
N36 C113 1.313(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(10) . ?
C1 C3 1.357(9) . ?
C2 C4 1.432(11) . ?
C3 C14 1.453(10) . ?
C4 C5 1.371(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.357(10) . ?
C8 C9 1.456(11) . ?
C9 C10 1.358(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(12) . ?
C11 H11A 0.9500 . ?
C11 C12 1.365(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.361(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.339(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(9) . ?
C18 C19 1.494(10) . ?
C19 C20 1.366(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.354(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.353(10) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.354(9) . ?
C31 C33 1.372(9) . ?
C32 C34 1.437(9) . ?
C33 C44 1.443(9) . ?
C34 C35 1.403(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.361(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.352(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(10) . ?
C38 C39 1.450(10) . ?
C39 C40 1.352(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.352(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.352(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.356(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.361(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.368(9) . ?
C48 C49 1.461(10) . ?
C49 C50 1.372(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.353(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.361(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.372(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.360(9) . ?
C61 C63 1.360(10) . ?
C62 C64 1.447(10) . ?
C63 C74 1.448(11) . ?
C63 Fe3 2.463(15) . ?
C64 C65 1.369(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.362(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.348(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.367(9) . ?
C68 C69 1.471(10) . ?
C69 C70 1.339(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.361(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.395(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.353(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.392(10) . ?
C74 Fe3 2.399(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.390(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.352(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.375(11) . ?
C78 C79 1.434(11) . ?
C79 C80 1.391(11) . ?
C80 H80 0.9500 . ?
C80 C81 1.350(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.362(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.354(12) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.354(9) . ?
C91 C93 1.363(9) . ?
C92 C94 1.511(10) . ?
C92 Fe3 2.434(16) . ?
C93 C104 1.441(10) . ?
C94 C95 1.338(10) . ?
C94 Fe3 2.342(14) . ?
C95 H95 0.9500 . ?
C95 C96 1.389(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.362(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.372(10) . ?
C98 C99A 1.471(11) . ?
C99A N34A 1.304(10) . ?
C99A C10B 1.368(11) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.319(12) . ?
C11A C10B 1.322(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.327(12) . ?
N34A C0AA 1.307(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.372(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.365(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.403(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.364(10) . ?
C108 C109 1.471(10) . ?
C109 C110 1.353(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.363(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.371(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.362(11) . ?
C113 H113 0.9500 . ?
B1 F11 1.340(11) . ?
B1 F12 1.316(12) . ?
B1 F13 1.377(12) . ?
B1 F14 1.348(11) . ?
B2 F21 1.325(12) . ?
B2 F22 1.319(14) . ?
B2 F23 1.335(12) . ?
B2 F24 1.355(12) . ?
B3 F31 1.309(10) . ?
B3 F32 1.357(10) . ?
B3 F33 1.349(9) . ?
B3 F34 1.384(10) . ?
B0AA F5 1.461(14) . ?
B0AA F6 1.266(12) . ?
B0AA F1 1.299(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 N4 160.2(3) . . ?
N1 Fe1 N32 94.5(2) . . ?
N3 Fe1 N1 79.7(3) . . ?
N3 Fe1 N4 80.5(3) . . ?
N3 Fe1 N32 103.1(3) . . ?
N3 Fe1 N35 175.2(3) . . ?
N3 Fe1 N36 96.5(3) . . ?
N4 Fe1 N32 90.1(2) . . ?
N35 Fe1 N1 104.2(3) . . ?
N35 Fe1 N4 95.5(3) . . ?
N35 Fe1 N32 79.5(3) . . ?
N35 Fe1 N36 80.9(3) . . ?
N36 Fe1 N1 89.0(2) . . ?
N36 Fe1 N4 93.2(2) . . ?
N36 Fe1 N32 160.4(3) . . ?
N15 Fe2 N12 79.6(3) . . ?
N15 Fe2 N16 80.5(3) . . ?
N15 Fe2 N21 102.3(2) . . ?
N15 Fe2 N23 177.1(3) . . ?
N15 Fe2 N24 97.6(3) . . ?
N16 Fe2 N12 160.1(3) . . ?
N16 Fe2 N21 89.6(2) . . ?
N16 Fe2 N24 92.9(2) . . ?
N21 Fe2 N12 95.8(2) . . ?
N23 Fe2 N12 101.9(2) . . ?
N23 Fe2 N16 97.8(2) . . ?
N23 Fe2 N21 80.1(3) . . ?
N23 Fe2 N24 80.0(3) . . ?
N24 Fe2 N12 88.5(2) . . ?
N24 Fe2 N21 160.1(3) . . ?
N2 N1 Fe1 136.6(5) . . ?
N2 N1 C2 105.8(6) . . ?
C2 N1 Fe1 117.2(5) . . ?
N1 N2 H2 124.4 . . ?
C3 N2 N1 111.1(6) . . ?
C3 N2 H2 124.4 . . ?
C4 N3 Fe1 120.1(5) . . ?
C4 N3 C8 118.3(7) . . ?
C8 N3 Fe1 121.4(6) . . ?
C9 N4 Fe1 115.3(6) . . ?
C13 N4 Fe1 126.8(6) . . ?
C13 N4 C9 117.9(7) . . ?
C18 N5 C14 117.7(6) . . ?
C23 N6 C19 118.1(7) . . ?
N12 N11 H11 124.4 . . ?
N12 N11 C32 111.3(5) . . ?
C32 N11 H11 124.4 . . ?
N11 N12 Fe2 138.6(4) . . ?
C33 N12 Fe2 116.7(5) . . ?
C33 N12 N11 104.4(5) . . ?
C34 N13 C38 119.6(6) . . ?
C39 N14 C43 118.2(7) . . ?
C44 N15 Fe2 119.5(5) . . ?
C48 N15 Fe2 119.7(5) . . ?
C48 N15 C44 120.3(6) . . ?
C49 N16 Fe2 116.0(5) . . ?
C49 N16 C53 117.5(6) . . ?
C53 N16 Fe2 126.4(5) . . ?
N22 N21 Fe2 137.7(5) . . ?
N22 N21 C62 105.9(5) . . ?
C62 N21 Fe2 116.2(5) . . ?
N21 N22 Fe3 151.3(6) . . ?
C63 N22 N21 109.8(5) . . ?
C63 N22 Fe3 95.5(6) . . ?
C64 N23 Fe2 119.6(5) . . ?
C68 N23 Fe2 120.2(5) . . ?
C68 N23 C64 120.0(6) . . ?
C69 N24 Fe2 116.8(5) . . ?
C69 N24 C73 116.8(6) . . ?
C73 N24 Fe2 126.4(5) . . ?
C74 N25 C78 120.0(7) . . ?
C74 N25 Fe3 99.8(7) . . ?
C78 N25 Fe3 128.5(7) . . ?
C83 N26 C79 119.1(8) . . ?
N32 N31 Fe3 156.0(6) . . ?
C92 N31 N32 108.4(6) . . ?
C92 N31 Fe3 93.8(6) . . ?
N31 N32 Fe1 136.6(6) . . ?
N31 N32 C93 106.8(5) . . ?
C93 N32 Fe1 115.9(6) . . ?
C94 N33 C98 117.4(6) . . ?
C94 N33 Fe3 99.5(7) . . ?
C98 N33 Fe3 130.9(7) . . ?
C104 N35 Fe1 120.1(6) . . ?
C104 N35 C108 119.0(6) . . ?
C108 N35 Fe1 120.4(5) . . ?
C109 N36 Fe1 115.6(5) . . ?
C113 N36 Fe1 126.4(6) . . ?
C113 N36 C109 117.9(7) . . ?
C2 C1 H1 127.5 . . ?
C3 C1 H1 127.5 . . ?
C3 C1 C2 105.0(6) . . ?
N1 C2 C1 109.2(7) . . ?
N1 C2 C4 111.1(7) . . ?
C1 C2 C4 139.6(8) . . ?
N2 C3 C1 108.8(6) . . ?
N2 C3 C14 121.3(7) . . ?
C1 C3 C14 129.9(8) . . ?
N3 C4 C2 111.8(7) . . ?
N3 C4 C5 123.2(8) . . ?
C5 C4 C2 125.0(8) . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.3(8) . . ?
C6 C5 H5 121.3 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(8) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(8) . . ?
C8 C7 H7 120.2 . . ?
N3 C8 C9 108.6(8) . . ?
C7 C8 N3 121.2(8) . . ?
C7 C8 C9 130.2(9) . . ?
N4 C9 C8 114.2(7) . . ?
N4 C9 C10 122.7(8) . . ?
C10 C9 C8 123.1(10) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(9) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11A 120.2 . . ?
C10 C11 C12 119.5(9) . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(9) . . ?
C13 C12 H12 120.4 . . ?
N4 C13 C12 121.3(8) . . ?
N4 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
N5 C14 C3 116.3(6) . . ?
N5 C14 C15 122.0(7) . . ?
C15 C14 C3 121.6(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(7) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(7) . . ?
C18 C17 H17 119.9 . . ?
N5 C18 C17 122.0(7) . . ?
N5 C18 C19 116.7(6) . . ?
C17 C18 C19 121.3(8) . . ?
N6 C19 C18 116.0(7) . . ?
N6 C19 C20 121.6(7) . . ?
C20 C19 C18 122.5(8) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(8) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(7) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 121.5 . . ?
C23 C22 C21 116.9(8) . . ?
C23 C22 H22 121.5 . . ?
N6 C23 C22 124.0(8) . . ?
N6 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
C32 C31 H31 127.7 . . ?
C32 C31 C33 104.6(6) . . ?
C33 C31 H31 127.7 . . ?
N11 C32 C31 107.7(6) . . ?
N11 C32 C34 121.5(6) . . ?
C31 C32 C34 130.8(7) . . ?
N12 C33 C31 112.0(6) . . ?
N12 C33 C44 113.1(6) . . ?
C31 C33 C44 134.9(7) . . ?
N13 C34 C32 118.9(7) . . ?
N13 C34 C35 122.3(7) . . ?
C35 C34 C32 118.8(7) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.6(7) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 120.9 . . ?
C37 C36 C35 118.2(7) . . ?
C37 C36 H36 120.9 . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.0(7) . . ?
C38 C37 H37 119.0 . . ?
N13 C38 C37 119.3(7) . . ?
N13 C38 C39 115.8(7) . . ?
C37 C38 C39 124.8(8) . . ?
N14 C39 C38 118.3(7) . . ?
N14 C39 C40 121.7(8) . . ?
C40 C39 C38 119.9(9) . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.5(9) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(9) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 122.1 . . ?
C43 C42 C41 115.9(9) . . ?
C43 C42 H42 122.1 . . ?
N14 C43 C42 124.5(9) . . ?
N14 C43 H43 117.8 . . ?
C42 C43 H43 117.8 . . ?
N15 C44 C33 110.7(6) . . ?
C45 C44 N15 120.9(7) . . ?
C45 C44 C33 128.4(7) . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.8(7) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(7) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
N15 C48 C47 120.6(7) . . ?
N15 C48 C49 111.2(7) . . ?
C47 C48 C49 128.2(8) . . ?
N16 C49 C48 112.4(7) . . ?
N16 C49 C50 122.3(7) . . ?
C50 C49 C48 125.3(8) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(8) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.7 . . ?
C50 C51 C52 118.7(8) . . ?
C52 C51 H51 120.7 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(8) . . ?
C53 C52 H52 119.7 . . ?
N16 C53 C52 121.0(7) . . ?
N16 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C62 C61 H61 127.5 . . ?
C62 C61 C63 105.0(7) . . ?
C63 C61 H61 127.5 . . ?
N21 C62 C61 110.2(6) . . ?
N21 C62 C64 112.7(6) . . ?
C61 C62 C64 137.1(7) . . ?
N22 C63 C61 108.9(6) . . ?
N22 C63 C74 121.1(7) . . ?
N22 C63 Fe3 51.9(5) . . ?
C61 C63 C74 129.9(8) . . ?
C61 C63 Fe3 156.6(7) . . ?
C74 C63 Fe3 70.3(5) . . ?
N23 C64 C62 111.1(6) . . ?
N23 C64 C65 120.6(7) . . ?
C65 C64 C62 128.3(8) . . ?
C64 C65 H65 120.9 . . ?
C66 C65 C64 118.2(7) . . ?
C66 C65 H65 120.9 . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.3(7) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 120.7 . . ?
C66 C67 C68 118.7(7) . . ?
C68 C67 H67 120.7 . . ?
N23 C68 C67 121.1(7) . . ?
N23 C68 C69 110.6(6) . . ?
C67 C68 C69 128.3(8) . . ?
N24 C69 C68 112.3(7) . . ?
N24 C69 C70 123.1(7) . . ?
C70 C69 C68 124.5(8) . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.3(7) . . ?
C71 C70 H70 119.8 . . ?
C70 C71 H71 120.8 . . ?
C70 C71 C72 118.5(8) . . ?
C72 C71 H71 120.8 . . ?
C71 C72 H72 120.8 . . ?
C73 C72 C71 118.4(8) . . ?
C73 C72 H72 120.8 . . ?
N24 C73 H73 118.6 . . ?
C72 C73 N24 122.8(7) . . ?
C72 C73 H73 118.6 . . ?
N25 C74 C63 116.6(8) . . ?
N25 C74 C75 121.2(8) . . ?
N25 C74 Fe3 47.0(5) . . ?
C63 C74 Fe3 75.1(6) . . ?
C75 C74 C63 122.1(8) . . ?
C75 C74 Fe3 152.8(7) . . ?
C74 C75 H75 120.5 . . ?
C76 C75 C74 119.0(9) . . ?
C76 C75 H75 120.5 . . ?
C75 C76 H76 120.9 . . ?
C77 C76 C75 118.2(9) . . ?
C77 C76 H76 120.9 . . ?
C76 C77 H77 119.1 . . ?
C76 C77 C78 121.7(9) . . ?
C78 C77 H77 119.1 . . ?
N25 C78 C77 119.7(9) . . ?
N25 C78 C79 117.8(8) . . ?
C77 C78 C79 122.4(9) . . ?
N26 C79 C78 116.5(8) . . ?
N26 C79 C80 120.1(9) . . ?
C80 C79 C78 123.3(10) . . ?
C79 C80 H80 120.9 . . ?
C81 C80 C79 118.2(9) . . ?
C81 C80 H80 120.9 . . ?
C80 C81 H81 118.9 . . ?
C80 C81 C82 122.3(9) . . ?
C82 C81 H81 118.9 . . ?
C81 C82 H82 122.1 . . ?
C83 C82 C81 115.8(10) . . ?
C83 C82 H82 122.1 . . ?
N26 C83 C82 124.5(10) . . ?
N26 C83 H83 117.7 . . ?
C82 C83 H83 117.7 . . ?
C92 C91 H91 128.3 . . ?
C92 C91 C93 103.3(6) . . ?
C93 C91 H91 128.3 . . ?
N31 C92 C91 110.8(6) . . ?
N31 C92 C94 120.4(8) . . ?
N31 C92 Fe3 53.4(5) . . ?
C91 C92 C94 128.6(8) . . ?
C91 C92 Fe3 162.6(7) . . ?
C94 C92 Fe3 68.3(5) . . ?
N32 C93 C91 110.6(7) . . ?
N32 C93 C104 113.5(7) . . ?
C91 C93 C104 135.9(8) . . ?
N33 C94 C92 115.4(7) . . ?
N33 C94 C95 125.5(8) . . ?
N33 C94 Fe3 46.6(5) . . ?
C92 C94 Fe3 74.9(6) . . ?
C95 C94 C92 119.0(8) . . ?
C95 C94 Fe3 151.9(7) . . ?
C94 C95 H95 121.5 . . ?
C94 C95 C96 116.9(8) . . ?
C96 C95 H95 121.5 . . ?
C95 C96 H96 120.4 . . ?
C97 C96 C95 119.2(8) . . ?
C97 C96 H96 120.4 . . ?
C96 C97 H97 120.1 . . ?
C96 C97 C98 119.8(8) . . ?
C98 C97 H97 120.1 . . ?
N33 C98 C97 121.1(8) . . ?
N33 C98 C99A 117.4(7) . . ?
C97 C98 C99A 121.4(8) . . ?
N34A C99A C98 117.8(8) . . ?
N34A C99A C10B 120.7(8) . . ?
C10B C99A C98 121.5(9) . . ?
C12A C11A H11B 119.0 . . ?
C12A C11A C10B 121.9(9) . . ?
C10B C11A H11B 119.0 . . ?
C11A C12A H12A 121.6 . . ?
C11A C12A C0AA 116.8(9) . . ?
C0AA C12A H12A 121.6 . . ?
C99A N34A C0AA 118.0(8) . . ?
C99A C10B H10B 120.9 . . ?
C11A C10B C99A 118.2(9) . . ?
C11A C10B H10B 120.9 . . ?
N35 C104 C93 110.2(7) . . ?
N35 C104 C105 122.5(7) . . ?
C105 C104 C93 127.2(8) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 C104 118.7(7) . . ?
C106 C105 H105 120.6 . . ?
C105 C106 H106 120.3 . . ?
C105 C106 C107 119.5(7) . . ?
C107 C106 H106 120.3 . . ?
C106 C107 H107 120.4 . . ?
C108 C107 C106 119.3(7) . . ?
C108 C107 H107 120.4 . . ?
N35 C108 C109 108.3(7) . . ?
C107 C108 N35 120.8(7) . . ?
C107 C108 C109 130.8(8) . . ?
N36 C109 C108 114.6(7) . . ?
N36 C109 C110 123.4(7) . . ?
C110 C109 C108 122.0(9) . . ?
C109 C110 H110 121.1 . . ?
C109 C110 C111 117.9(8) . . ?
C111 C110 H110 121.1 . . ?
C110 C111 H111 120.3 . . ?
C110 C111 C112 119.4(9) . . ?
C112 C111 H111 120.3 . . ?
C111 C112 H112 120.3 . . ?
C113 C112 C111 119.4(8) . . ?
C113 C112 H112 120.3 . . ?
N36 C113 C112 122.0(8) . . ?
N36 C113 H113 119.0 . . ?
C112 C113 H113 119.0 . . ?
F11 B1 F13 110.8(9) . . ?
F11 B1 F14 105.7(8) . . ?
F12 B1 F11 109.8(11) . . ?
F12 B1 F13 110.3(8) . . ?
F12 B1 F14 111.5(10) . . ?
F14 B1 F13 108.8(10) . . ?
F21 B2 F23 109.6(9) . . ?
F21 B2 F24 110.9(10) . . ?
F22 B2 F21 113.6(10) . . ?
F22 B2 F23 108.0(11) . . ?
F22 B2 F24 104.9(9) . . ?
F23 B2 F24 109.6(10) . . ?
F31 B3 F32 110.9(7) . . ?
F31 B3 F33 112.9(8) . . ?
F31 B3 F34 107.3(8) . . ?
F32 B3 F34 105.8(7) . . ?
F33 B3 F32 111.0(7) . . ?
F33 B3 F34 108.6(7) . . ?
F6 B0AA F5 95.0(10) . . ?
F6 B0AA F1 116.2(9) . . ?
F6 B0AA F2 117.5(10) . . ?
F1 B0AA F5 106.9(11) . . ?
F1 B0AA F2 117.1(10) . . ?
F2 B0AA F5 98.6(9) . . ?
C12A C0AA H0AA 117.8 . . ?
N34A C0AA C12A 124.3(9) . . ?
N34A C0AA H0AA 117.8 . . ?
N22 Fe3 N31 101.6(6) . . ?
N25 Fe3 N22 98.0(6) . . ?
N25 Fe3 N31 101.5(7) . . ?
N33 Fe3 N22 103.9(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 -169.7(5) . . . . ?
Fe1 N1 C2 C1 172.5(4) . . . . ?
Fe1 N1 C2 C4 -4.8(7) . . . . ?
Fe1 N3 C4 C2 1.7(8) . . . . ?
Fe1 N3 C4 C5 -177.6(5) . . . . ?
Fe1 N3 C8 C7 176.5(6) . . . . ?
Fe1 N3 C8 C9 -2.9(8) . . . . ?
Fe1 N4 C9 C8 0.8(8) . . . . ?
Fe1 N4 C9 C10 -178.3(6) . . . . ?
Fe1 N4 C13 C12 179.1(6) . . . . ?
Fe1 N32 C93 C91 169.8(4) . . . . ?
Fe1 N32 C93 C104 -8.1(7) . . . . ?
Fe1 N35 C104 C93 4.4(7) . . . . ?
Fe1 N35 C104 C105 -173.5(5) . . . . ?
Fe1 N35 C108 C107 174.6(5) . . . . ?
Fe1 N35 C108 C109 -4.1(7) . . . . ?
Fe1 N36 C109 C108 -3.3(8) . . . . ?
Fe1 N36 C109 C110 176.3(6) . . . . ?
Fe1 N36 C113 C112 -177.3(6) . . . . ?
Fe2 N12 C33 C31 172.2(4) . . . . ?
Fe2 N12 C33 C44 -4.2(7) . . . . ?
Fe2 N15 C44 C33 4.8(7) . . . . ?
Fe2 N15 C44 C45 -175.2(5) . . . . ?
Fe2 N15 C48 C47 175.6(5) . . . . ?
Fe2 N15 C48 C49 -3.7(8) . . . . ?
Fe2 N16 C49 C48 -3.9(8) . . . . ?
Fe2 N16 C49 C50 177.6(6) . . . . ?
Fe2 N16 C53 C52 -178.6(6) . . . . ?
Fe2 N21 N22 C63 -172.1(5) . . . . ?
Fe2 N21 N22 Fe3 37.1(15) . . . . ?
Fe2 N21 C62 C61 173.2(4) . . . . ?
Fe2 N21 C62 C64 -5.7(7) . . . . ?
Fe2 N23 C64 C62 2.9(7) . . . . ?
Fe2 N23 C64 C65 -178.5(5) . . . . ?
Fe2 N23 C68 C67 178.8(5) . . . . ?
Fe2 N23 C68 C69 -1.7(7) . . . . ?
Fe2 N24 C69 C68 -3.1(7) . . . . ?
Fe2 N24 C69 C70 178.6(6) . . . . ?
Fe2 N24 C73 C72 -176.9(5) . . . . ?
N1 Fe1 N3 C4 -3.4(5) . . . . ?
N1 Fe1 N3 C8 -177.2(6) . . . . ?
N1 Fe1 N35 C104 -98.9(5) . . . . ?
N1 Fe1 N35 C108 88.7(5) . . . . ?
N1 N2 C3 C1 -2.6(7) . . . . ?
N1 N2 C3 C14 179.0(6) . . . . ?
N1 C2 C4 N3 2.0(8) . . . . ?
N1 C2 C4 C5 -178.7(6) . . . . ?
N2 N1 C2 C1 -1.5(7) . . . . ?
N2 N1 C2 C4 -178.8(5) . . . . ?
N2 C3 C14 N5 37.0(9) . . . . ?
N2 C3 C14 C15 -138.9(7) . . . . ?
N3 C4 C5 C6 2.8(11) . . . . ?
N3 C8 C9 N4 1.1(9) . . . . ?
N3 C8 C9 C10 -179.7(7) . . . . ?
N4 Fe1 N3 C4 176.6(6) . . . . ?
N4 Fe1 N3 C8 2.7(5) . . . . ?
N4 Fe1 N35 C104 82.1(5) . . . . ?
N4 Fe1 N35 C108 -90.2(5) . . . . ?
N4 C9 C10 C11 -1.8(12) . . . . ?
N5 C14 C15 C16 -0.5(11) . . . . ?
N5 C18 C19 N6 -16.8(9) . . . . ?
N5 C18 C19 C20 164.9(6) . . . . ?
N6 C19 C20 C21 -1.7(11) . . . . ?
N11 N12 C33 C31 -2.2(7) . . . . ?
N11 N12 C33 C44 -178.6(5) . . . . ?
N11 C32 C34 N13 30.2(9) . . . . ?
N11 C32 C34 C35 -149.0(6) . . . . ?
N12 Fe2 N15 C44 -5.6(5) . . . . ?
N12 Fe2 N15 C48 -177.3(5) . . . . ?
N12 Fe2 N23 C64 -98.6(5) . . . . ?
N12 Fe2 N23 C68 86.4(5) . . . . ?
N12 N11 C32 C31 -1.1(7) . . . . ?
N12 N11 C32 C34 179.4(6) . . . . ?
N12 C33 C44 N15 -0.2(8) . . . . ?
N12 C33 C44 C45 179.8(7) . . . . ?
N13 C34 C35 C36 -0.7(10) . . . . ?
N13 C38 C39 N14 -2.4(10) . . . . ?
N13 C38 C39 C40 -179.8(6) . . . . ?
N14 C39 C40 C41 0.3(12) . . . . ?
N15 C44 C45 C46 1.9(10) . . . . ?
N15 C48 C49 N16 4.7(9) . . . . ?
N15 C48 C49 C50 -176.8(7) . . . . ?
N16 Fe2 N15 C44 173.1(5) . . . . ?
N16 Fe2 N15 C48 1.4(5) . . . . ?
N16 Fe2 N23 C64 83.5(5) . . . . ?
N16 Fe2 N23 C68 -91.5(5) . . . . ?
N16 C49 C50 C51 0.3(13) . . . . ?
N21 Fe2 N15 C44 -99.3(5) . . . . ?
N21 Fe2 N15 C48 88.9(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 -179.6(6) . . . . ?
N21 N22 C63 Fe3 -166.4(7) . . . . ?
N21 C62 C64 N23 1.9(8) . . . . ?
N21 C62 C64 C65 -176.5(6) . . . . ?
N22 N21 C62 C61 -3.1(7) . . . . ?
N22 N21 C62 C64 177.9(5) . . . . ?
N22 C63 C74 N25 33.7(10) . . . . ?
N22 C63 C74 C75 -145.9(7) . . . . ?
N22 C63 C74 Fe3 11.1(7) . . . . ?
N23 C64 C65 C66 1.1(10) . . . . ?
N23 C68 C69 N24 3.0(8) . . . . ?
N23 C68 C69 C70 -178.7(6) . . . . ?
N24 Fe2 N15 C44 81.4(5) . . . . ?
N24 Fe2 N15 C48 -90.3(5) . . . . ?
N24 Fe2 N23 C64 175.1(5) . . . . ?
N24 Fe2 N23 C68 0.1(5) . . . . ?
N24 C69 C70 C71 -2.9(11) . . . . ?
N25 C74 C75 C76 -3.1(12) . . . . ?
N25 C78 C79 N26 -0.1(11) . . . . ?
N25 C78 C79 C80 -178.7(7) . . . . ?
N26 C79 C80 C81 0.8(13) . . . . ?
N31 N32 C93 C91 -2.3(7) . . . . ?
N31 N32 C93 C104 179.7(5) . . . . ?
N31 C92 C94 N33 35.6(9) . . . . ?
N31 C92 C94 C95 -141.5(8) . . . . ?
N31 C92 C94 Fe3 12.0(6) . . . . ?
N32 Fe1 N3 C4 -95.6(5) . . . . ?
N32 Fe1 N3 C8 90.6(6) . . . . ?
N32 Fe1 N35 C104 -6.9(5) . . . . ?
N32 Fe1 N35 C108 -179.3(5) . . . . ?
N32 N31 C92 C91 1.2(8) . . . . ?
N32 N31 C92 C94 175.5(5) . . . . ?
N32 N31 C92 Fe3 -170.5(6) . . . . ?
N32 C93 C104 N35 2.6(8) . . . . ?
N32 C93 C104 C105 -179.6(6) . . . . ?
N33 C94 C95 C96 3.4(13) . . . . ?
N33 C98 C99A N34A -16.0(11) . . . . ?
N33 C98 C99A C10B 164.9(8) . . . . ?
N35 C104 C105 C106 -1.3(10) . . . . ?
N35 C108 C109 N36 4.6(8) . . . . ?
N35 C108 C109 C110 -175.0(7) . . . . ?
N36 Fe1 N3 C4 84.4(5) . . . . ?
N36 Fe1 N3 C8 -89.4(6) . . . . ?
N36 Fe1 N35 C104 174.5(5) . . . . ?
N36 Fe1 N35 C108 2.1(5) . . . . ?
N36 C109 C110 C111 0.1(12) . . . . ?
C1 C2 C4 N3 -174.1(8) . . . . ?
C1 C2 C4 C5 5.2(14) . . . . ?
C1 C3 C14 N5 -141.0(7) . . . . ?
C1 C3 C14 C15 43.1(11) . . . . ?
C2 N1 N2 C3 2.5(7) . . . . ?
C2 C1 C3 N2 1.5(8) . . . . ?
C2 C1 C3 C14 179.7(7) . . . . ?
C2 C4 C5 C6 -176.4(7) . . . . ?
C3 C1 C2 N1 0.0(8) . . . . ?
C3 C1 C2 C4 176.1(8) . . . . ?
C3 C14 C15 C16 175.2(7) . . . . ?
C4 N3 C8 C7 2.6(10) . . . . ?
C4 N3 C8 C9 -176.8(6) . . . . ?
C4 C5 C6 C7 -1.0(12) . . . . ?
C5 C6 C7 C8 0.2(12) . . . . ?
C6 C7 C8 N3 -1.0(12) . . . . ?
C6 C7 C8 C9 178.2(8) . . . . ?
C7 C8 C9 N4 -178.2(8) . . . . ?
C7 C8 C9 C10 1.0(13) . . . . ?
C8 N3 C4 C2 175.7(6) . . . . ?
C8 N3 C4 C5 -3.5(10) . . . . ?
C8 C9 C10 C11 179.1(8) . . . . ?
C9 N4 C13 C12 -0.6(11) . . . . ?
C9 C10 C11 C12 1.4(14) . . . . ?
C10 C11 C12 C13 -0.6(14) . . . . ?
C11 C12 C13 N4 0.2(13) . . . . ?
C13 N4 C9 C8 -179.4(6) . . . . ?
C13 N4 C9 C10 1.4(11) . . . . ?
C14 N5 C18 C17 -0.3(9) . . . . ?
C14 N5 C18 C19 177.9(6) . . . . ?
C14 C15 C16 C17 1.1(11) . . . . ?
C15 C16 C17 C18 -1.3(11) . . . . ?
C16 C17 C18 N5 1.0(10) . . . . ?
C16 C17 C18 C19 -177.2(6) . . . . ?
C17 C18 C19 N6 161.4(6) . . . . ?
C17 C18 C19 C20 -16.8(10) . . . . ?
C18 N5 C14 C3 -175.8(6) . . . . ?
C18 N5 C14 C15 0.1(10) . . . . ?
C18 C19 C20 C21 176.4(6) . . . . ?
C19 N6 C23 C22 -1.4(12) . . . . ?
C19 C20 C21 C22 0.0(11) . . . . ?
C20 C21 C22 C23 0.8(12) . . . . ?
C21 C22 C23 N6 -0.2(13) . . . . ?
C23 N6 C19 C18 -175.9(7) . . . . ?
C23 N6 C19 C20 2.4(11) . . . . ?
C31 C32 C34 N13 -149.2(7) . . . . ?
C31 C32 C34 C35 31.7(11) . . . . ?
C31 C33 C44 N15 -175.5(7) . . . . ?
C31 C33 C44 C45 4.5(13) . . . . ?
C32 N11 N12 Fe2 -170.4(5) . . . . ?
C32 N11 N12 C33 2.0(7) . . . . ?
C32 C31 C33 N12 1.5(8) . . . . ?
C32 C31 C33 C44 176.9(7) . . . . ?
C32 C34 C35 C36 178.4(6) . . . . ?
C33 C31 C32 N11 -0.3(7) . . . . ?
C33 C31 C32 C34 179.2(7) . . . . ?
C33 C44 C45 C46 -178.1(7) . . . . ?
C34 N13 C38 C37 -0.2(9) . . . . ?
C34 N13 C38 C39 176.7(6) . . . . ?
C34 C35 C36 C37 -0.4(11) . . . . ?
C35 C36 C37 C38 1.1(12) . . . . ?
C36 C37 C38 N13 -0.8(11) . . . . ?
C36 C37 C38 C39 -177.5(7) . . . . ?
C37 C38 C39 N14 174.4(7) . . . . ?
C37 C38 C39 C40 -3.0(11) . . . . ?
C38 N13 C34 C32 -178.2(6) . . . . ?
C38 N13 C34 C35 0.9(9) . . . . ?
C38 C39 C40 C41 177.7(7) . . . . ?
C39 N14 C43 C42 0.0(14) . . . . ?
C39 C40 C41 C42 0.8(13) . . . . ?
C40 C41 C42 C43 -1.4(14) . . . . ?
C41 C42 C43 N14 1.0(15) . . . . ?
C43 N14 C39 C38 -178.1(8) . . . . ?
C43 N14 C39 C40 -0.7(12) . . . . ?
C44 N15 C48 C47 4.0(10) . . . . ?
C44 N15 C48 C49 -175.4(6) . . . . ?
C44 C45 C46 C47 -0.9(11) . . . . ?
C45 C46 C47 C48 1.3(12) . . . . ?
C46 C47 C48 N15 -2.9(11) . . . . ?
C46 C47 C48 C49 176.3(7) . . . . ?
C47 C48 C49 N16 -174.6(7) . . . . ?
C47 C48 C49 C50 3.9(13) . . . . ?
C48 N15 C44 C33 176.5(6) . . . . ?
C48 N15 C44 C45 -3.5(10) . . . . ?
C48 C49 C50 C51 -178.0(8) . . . . ?
C49 N16 C53 C52 -1.5(11) . . . . ?
C49 C50 C51 C52 0.4(15) . . . . ?
C50 C51 C52 C53 -1.7(15) . . . . ?
C51 C52 C53 N16 2.3(14) . . . . ?
C53 N16 C49 C48 178.8(6) . . . . ?
C53 N16 C49 C50 0.3(11) . . . . ?
C61 C62 C64 N23 -176.6(8) . . . . ?
C61 C62 C64 C65 4.9(14) . . . . ?
C61 C63 C74 N25 -143.7(8) . . . . ?
C61 C63 C74 C75 36.7(12) . . . . ?
C61 C63 C74 Fe3 -166.3(9) . . . . ?
C62 N21 N22 C63 2.9(7) . . . . ?
C62 N21 N22 Fe3 -147.8(12) . . . . ?
C62 C61 C63 N22 -0.2(8) . . . . ?
C62 C61 C63 C74 177.5(7) . . . . ?
C62 C61 C63 Fe3 31.6(18) . . . . ?
C62 C64 C65 C66 179.4(7) . . . . ?
C63 C61 C62 N21 2.0(8) . . . . ?
C63 C61 C62 C64 -179.3(8) . . . . ?
C63 C74 C75 C76 176.4(7) . . . . ?
C64 N23 C68 C67 3.8(9) . . . . ?
C64 N23 C68 C69 -176.7(5) . . . . ?
C64 C65 C66 C67 1.0(11) . . . . ?
C65 C66 C67 C68 -0.7(11) . . . . ?
C66 C67 C68 N23 -1.7(10) . . . . ?
C66 C67 C68 C69 178.8(6) . . . . ?
C67 C68 C69 N24 -177.5(6) . . . . ?
C67 C68 C69 C70 0.8(11) . . . . ?
C68 N23 C64 C62 177.9(5) . . . . ?
C68 N23 C64 C65 -3.5(9) . . . . ?
C68 C69 C70 C71 178.9(7) . . . . ?
C69 N24 C73 C72 -0.5(10) . . . . ?
C69 C70 C71 C72 2.5(12) . . . . ?
C70 C71 C72 C73 -1.2(12) . . . . ?
C71 C72 C73 N24 0.3(11) . . . . ?
C73 N24 C69 C68 -179.8(6) . . . . ?
C73 N24 C69 C70 1.9(10) . . . . ?
C74 N25 C78 C77 -1.7(11) . . . . ?
C74 N25 C78 C79 -179.9(7) . . . . ?
C74 N25 Fe3 N22 19.4(7) . . . . ?
C74 N25 Fe3 N31 123.0(6) . . . . ?
C74 N25 Fe3 N33 -108.9(15) . . . . ?
C74 C75 C76 C77 2.1(13) . . . . ?
C75 C76 C77 C78 -1.0(14) . . . . ?
C76 C77 C78 N25 0.8(13) . . . . ?
C76 C77 C78 C79 178.9(8) . . . . ?
C77 C78 C79 N26 -178.2(8) . . . . ?
C77 C78 C79 C80 3.1(13) . . . . ?
C78 N25 C74 C63 -176.7(6) . . . . ?
C78 N25 C74 C75 2.9(10) . . . . ?
C78 N25 C74 Fe3 -146.1(9) . . . . ?
C78 N25 Fe3 N22 161.4(7) . . . . ?
C78 N25 Fe3 N31 -95.0(9) . . . . ?
C78 N25 Fe3 N33 33(2) . . . . ?
C78 C79 C80 C81 179.4(8) . . . . ?
C79 N26 C83 C82 2.2(16) . . . . ?
C79 C80 C81 C82 0.0(13) . . . . ?
C80 C81 C82 C83 0.3(14) . . . . ?
C81 C82 C83 N26 -1.5(16) . . . . ?
C83 N26 C79 C78 179.5(9) . . . . ?
C83 N26 C79 C80 -1.8(14) . . . . ?
C91 C92 C94 N33 -151.1(7) . . . . ?
C91 C92 C94 C95 31.8(11) . . . . ?
C91 C92 C94 Fe3 -174.7(8) . . . . ?
C91 C93 C104 N35 -174.7(7) . . . . ?
C91 C93 C104 C105 3.1(13) . . . . ?
C92 N31 N32 Fe1 -169.0(5) . . . . ?
C92 N31 N32 C93 0.7(7) . . . . ?
C92 C91 C93 N32 2.9(7) . . . . ?
C92 C91 C93 C104 -179.7(7) . . . . ?
C92 C94 C95 C96 -179.8(7) . . . . ?
C93 C91 C92 N31 -2.5(8) . . . . ?
C93 C91 C92 C94 -176.3(7) . . . . ?
C93 C91 C92 Fe3 20(2) . . . . ?
C93 C104 C105 C106 -178.8(6) . . . . ?
C94 N33 C98 C97 0.2(11) . . . . ?
C94 N33 C98 C99A 177.2(7) . . . . ?
C94 N33 Fe3 N22 126.2(6) . . . . ?
C94 N33 Fe3 N25 -107.0(15) . . . . ?
C94 N33 Fe3 N31 21.3(7) . . . . ?
C94 C95 C96 C97 -3.3(13) . . . . ?
C95 C96 C97 C98 1.9(13) . . . . ?
C96 C97 C98 N33 -0.4(12) . . . . ?
C96 C97 C98 C99A -177.2(8) . . . . ?
C97 C98 C99A N34A 160.9(8) . . . . ?
C97 C98 C99A C10B -18.2(12) . . . . ?
C98 N33 C94 C92 -178.7(6) . . . . ?
C98 N33 C94 C95 -1.9(12) . . . . ?
C98 N33 C94 Fe3 -146.6(9) . . . . ?
C98 N33 Fe3 N22 -94.1(9) . . . . ?
C98 N33 Fe3 N25 32.7(19) . . . . ?
C98 N33 Fe3 N31 161.0(7) . . . . ?
C98 C99A N34A C0AA -179.3(10) . . . . ?
C98 C99A C10B C11A 179.1(10) . . . . ?
C99A N34A C0AA C12A -0.8(19) . . . . ?
C11A C12A C0AA N34A 2(2) . . . . ?
C12A C11A C10B C99A 1.2(19) . . . . ?
N34A C99A C10B C11A 0.0(16) . . . . ?
C10B C99A N34A C0AA -0.2(15) . . . . ?
C10B C11A C12A C0AA -2(2) . . . . ?
C104 N35 C108 C107 2.2(9) . . . . ?
C104 N35 C108 C109 -176.6(6) . . . . ?
C104 C105 C106 C107 2.5(11) . . . . ?
C105 C106 C107 C108 -1.4(11) . . . . ?
C106 C107 C108 N35 -0.9(11) . . . . ?
C106 C107 C108 C109 177.5(7) . . . . ?
C107 C108 C109 N36 -174.0(7) . . . . ?
C107 C108 C109 C110 6.4(12) . . . . ?
C108 N35 C104 C93 176.8(5) . . . . ?
C108 N35 C104 C105 -1.1(9) . . . . ?
C108 C109 C110 C111 179.7(7) . . . . ?
C109 N36 C113 C112 -1.3(11) . . . . ?
C109 C110 C111 C112 1.3(13) . . . . ?
C110 C111 C112 C113 -2.6(14) . . . . ?
C111 C112 C113 N36 2.6(13) . . . . ?
C113 N36 C109 C108 -179.7(6) . . . . ?
C113 N36 C109 C110 -0.1(11) . . . . ?
Fe3 N22 C63 C61 164.6(6) . . . . ?
Fe3 N22 C63 C74 -13.3(8) . . . . ?
Fe3 N25 C74 C63 -30.5(8) . . . . ?
Fe3 N25 C74 C75 149.0(8) . . . . ?
Fe3 N25 C78 C77 -137.1(9) . . . . ?
Fe3 N25 C78 C79 44.7(12) . . . . ?
Fe3 N31 N32 Fe1 34.7(17) . . . . ?
Fe3 N31 N32 C93 -155.6(13) . . . . ?
Fe3 N31 C92 C91 171.7(6) . . . . ?
Fe3 N31 C92 C94 -13.9(7) . . . . ?
Fe3 N33 C94 C92 -32.2(8) . . . . ?
Fe3 N33 C94 C95 144.7(9) . . . . ?
Fe3 N33 C98 C97 -133.8(9) . . . . ?
Fe3 N33 C98 C99A 43.1(11) . . . . ?
Fe3 C63 C74 N25 22.6(6) . . . . ?
Fe3 C63 C74 C75 -157.0(8) . . . . ?
Fe3 C74 C75 C76 52(2) . . . . ?
Fe3 C92 C94 N33 23.6(6) . . . . ?
Fe3 C92 C94 C95 -153.5(8) . . . . ?
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 
# 
# 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_-50ps
_database_code_depnum_ccdc_archive 'CCDC 1942235'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tr_2013_fe3_200k_-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_200k_-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_200k_-50ps 
;
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_200k_-50ps 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        273 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_-50ps 
;
PROBLEM: FCF-based   Twin Law ( 1-1 1)[ 3-5 3] Est.d BASF       0.82 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT088_tr_2013_fe3_200k_-50ps 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.65 Note
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT018_tr_2013_fe3_200k_-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_200k_-50ps 
;
PROBLEM: Hirshfeld Test Diff for    N1       --C2       .        5.7 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_tr_2013_fe3_200k_-50ps 
;
PROBLEM: Large Hirshfeld Difference N4       --C9       .       0.17 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_tr_2013_fe3_200k_-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_200k_-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_200k_-50ps 
;
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_-50ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01381 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_tr_2013_fe3_200k_-50ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    530.861 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT934_tr_2013_fe3_200k_-50ps 
;
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 06:08 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         1967.34
_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  0.3100
_diffrn_reflns_av_unetI/netI     0.3618
_diffrn_reflns_Laue_measured_fraction_full 0.679
_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       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121767
_diffrn_reflns_point_group_measured_fraction_full 0.679
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        22.948
_diffrn_reflns_theta_max         22.947
_diffrn_reflns_theta_min         1.766
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.679
_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                5090
_reflns_number_total             8336
_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         0.723
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.091
_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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2426
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.021
_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)+(0.1421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2092
_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 0.50262(5) 0.17490(7) 0.26763(4) 0.0639(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48450(5) 0.59027(7) 0.23143(4) 0.0604(4) Uani 1 1 d . . . . .
N1 N 0.4955(3) 0.2475(4) 0.2055(2) 0.0626(16) Uani 1 1 d . . . . .
N2 N 0.4512(3) 0.2881(4) 0.1659(3) 0.0588(15) Uani 1 1 d . . . . .
H2 H 0.413683 0.293586 0.165011 0.071 Uiso 1 1 calc R . . . .
N3 N 0.5825(3) 0.1744(4) 0.2698(3) 0.0697(17) Uani 1 1 d . . . . .
N4 N 0.5382(3) 0.1011(4) 0.3306(3) 0.0723(17) Uani 1 1 d . . . . .
N5 N 0.3878(3) 0.4160(4) 0.0888(2) 0.0617(16) Uani 1 1 d . . . . .
N6 N 0.2939(3) 0.4956(4) 0.1036(3) 0.0757(18) Uani 1 1 d . . . . .
N11 N 0.3922(3) 0.4412(4) 0.1987(2) 0.0613(16) Uani 1 1 d . . . . .
H11 H 0.395313 0.425713 0.167554 0.074 Uiso 1 1 calc R . . . .
N12 N 0.4262(3) 0.5012(4) 0.2316(2) 0.0527(14) Uani 1 1 d . . . . .
N13 N 0.3253(3) 0.2859(4) 0.1566(3) 0.0685(18) Uani 1 1 d . . . . .
N14 N 0.3576(4) 0.1896(5) 0.0886(3) 0.092(2) Uani 1 1 d . . . . .
N15 N 0.4792(3) 0.6096(4) 0.3004(2) 0.0609(16) Uani 1 1 d . . . . .
N16 N 0.5403(3) 0.6874(4) 0.2550(3) 0.0667(16) Uani 1 1 d . . . . .
N21 N 0.5534(3) 0.5118(4) 0.2483(3) 0.0626(16) Uani 1 1 d . . . . .
N22 N 0.5919(3) 0.4715(4) 0.2918(2) 0.0622(15) Uani 1 1 d . . . . .
N23 N 0.4885(3) 0.5773(4) 0.1616(2) 0.0582(15) Uani 1 1 d . . . . .
N24 N 0.4178(3) 0.6632(4) 0.1903(2) 0.0631(16) Uani 1 1 d . . . . .
N25 N 0.6675(3) 0.3410(4) 0.3568(3) 0.0776(19) Uani 1 1 d . . . . .
N26 N 0.6328(5) 0.2583(6) 0.4289(4) 0.117(3) Uani 1 1 d . . . . .
N31 N 0.5409(3) 0.3303(4) 0.3438(3) 0.0618(16) Uani 1 1 d . . . . .
N32 N 0.5018(3) 0.2717(4) 0.3149(2) 0.0594(15) Uani 1 1 d . . . . .
N33 N 0.5898(3) 0.4858(5) 0.4011(2) 0.0731(17) Uani 1 1 d . . . . .
N35 N 0.4233(3) 0.1667(4) 0.2671(3) 0.0618(16) Uani 1 1 d . . . . .
N36 N 0.4749(3) 0.0775(4) 0.2186(3) 0.0704(17) Uani 1 1 d . . . . .
C1 C 0.5320(4) 0.3010(5) 0.1437(3) 0.071(2) Uani 1 1 d . . . . .
H1 H 0.558455 0.316138 0.124883 0.085 Uiso 1 1 calc R . . . .
C2 C 0.5468(4) 0.2557(5) 0.1930(3) 0.065(2) Uani 1 1 d . . . . .
C3 C 0.4712(4) 0.3188(5) 0.1284(3) 0.065(2) Uani 1 1 d . . . . .
C4 C 0.5983(4) 0.2146(5) 0.2312(4) 0.068(2) Uani 1 1 d . . . . .
C5 C 0.6552(5) 0.2132(5) 0.2294(3) 0.078(2) Uani 1 1 d . . . . .
H5 H 0.665187 0.244084 0.202387 0.094 Uiso 1 1 calc R . . . .
C6 C 0.6984(4) 0.1640(7) 0.2693(5) 0.101(3) Uani 1 1 d . . . . .
H6 H 0.738751 0.160728 0.269575 0.122 Uiso 1 1 calc R . . . .
C7 C 0.6830(4) 0.1203(6) 0.3083(4) 0.087(2) Uani 1 1 d . . . . .
H7 H 0.712283 0.085923 0.335002 0.105 Uiso 1 1 calc R . . . .
C8 C 0.6257(5) 0.1269(5) 0.3082(3) 0.076(2) Uani 1 1 d . . . . .
C9 C 0.5979(5) 0.0834(5) 0.3437(4) 0.083(3) Uani 1 1 d . . . . .
C10 C 0.6294(4) 0.0305(6) 0.3862(4) 0.093(3) Uani 1 1 d . . . . .
H10 H 0.671049 0.017951 0.393699 0.112 Uiso 1 1 calc R . . . .
C11 C 0.5996(6) -0.0040(6) 0.4178(4) 0.111(3) Uani 1 1 d . . . . .
H11A H 0.620888 -0.039697 0.448152 0.133 Uiso 1 1 calc R . . . .
C12 C 0.5397(6) 0.0127(6) 0.4060(4) 0.108(3) Uani 1 1 d . . . . .
H12 H 0.518563 -0.011790 0.427356 0.130 Uiso 1 1 calc R . . . .
C13 C 0.5099(4) 0.0663(5) 0.3618(3) 0.086(3) Uani 1 1 d . . . . .
H13 H 0.468073 0.078601 0.353619 0.103 Uiso 1 1 calc R . . . .
C14 C 0.4289(4) 0.3646(5) 0.0806(3) 0.066(2) Uani 1 1 d . . . . .
C15 C 0.4318(4) 0.3489(5) 0.0294(3) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.461782 0.311361 0.024960 0.085 Uiso 1 1 calc R . . . .
C16 C 0.3906(4) 0.3886(5) -0.0137(3) 0.072(2) Uani 1 1 d . . . . .
H16 H 0.391264 0.379397 -0.049279 0.087 Uiso 1 1 calc R . . . .
C17 C 0.3488(4) 0.4413(5) -0.0063(3) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.319980 0.469901 -0.036529 0.086 Uiso 1 1 calc R . . . .
C18 C 0.3476(4) 0.4540(5) 0.0455(3) 0.064(2) Uani 1 1 d . . . . .
C19 C 0.3013(4) 0.5087(5) 0.0558(3) 0.070(2) Uani 1 1 d . . . . .
C20 C 0.2654(4) 0.5658(5) 0.0186(3) 0.077(2) Uani 1 1 d . . . . .
H20 H 0.271487 0.575103 -0.014840 0.093 Uiso 1 1 calc R . . . .
C21 C 0.2205(4) 0.6099(5) 0.0297(4) 0.086(2) Uani 1 1 d . . . . .
H21 H 0.195278 0.650026 0.003988 0.104 Uiso 1 1 calc R . . . .
C22 C 0.2124(4) 0.5957(6) 0.0777(4) 0.090(3) Uani 1 1 d . . . . .
H22 H 0.181545 0.625557 0.086217 0.107 Uiso 1 1 calc R . . . .
C23 C 0.2491(4) 0.5380(6) 0.1130(4) 0.090(3) Uani 1 1 d . . . . .
H23 H 0.242817 0.527125 0.146213 0.108 Uiso 1 1 calc R . . . .
C31 C 0.3611(4) 0.4438(5) 0.2674(3) 0.065(2) Uani 1 1 d . . . . .
H31 H 0.340053 0.432156 0.291535 0.078 Uiso 1 1 calc R . . . .
C32 C 0.3523(3) 0.4069(5) 0.2188(3) 0.063(2) Uani 1 1 d . . . . .
C33 C 0.4072(3) 0.5019(5) 0.2740(3) 0.061(2) Uani 1 1 d . . . . .
C34 C 0.3095(4) 0.3394(6) 0.1890(3) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.2532(4) 0.3364(5) 0.1954(3) 0.079(2) Uani 1 1 d . . . . .
H35 H 0.243668 0.375761 0.219080 0.095 Uiso 1 1 calc R . . . .
C36 C 0.2125(4) 0.2757(6) 0.1667(4) 0.081(2) Uani 1 1 d . . . . .
H36 H 0.173698 0.271870 0.170003 0.097 Uiso 1 1 calc R . . . .
C37 C 0.2278(4) 0.2205(5) 0.1334(3) 0.080(2) Uani 1 1 d . . . . .
H37 H 0.199354 0.177988 0.113358 0.096 Uiso 1 1 calc R . . . .
C38 C 0.2846(4) 0.2249(5) 0.1278(3) 0.068(2) Uani 1 1 d . . . . .
C39 C 0.3046(5) 0.1712(5) 0.0920(3) 0.073(2) Uani 1 1 d . . . . .
C40 C 0.2668(5) 0.1096(6) 0.0594(4) 0.094(3) Uani 1 1 d . . . . .
H40 H 0.227571 0.099159 0.060714 0.113 Uiso 1 1 calc R . . . .
C41 C 0.2873(5) 0.0641(6) 0.0251(4) 0.102(3) Uani 1 1 d . . . . .
H41 H 0.262104 0.020559 0.002532 0.122 Uiso 1 1 calc R . . . .
C42 C 0.3430(6) 0.0789(6) 0.0222(4) 0.102(3) Uani 1 1 d . . . . .
H42 H 0.358176 0.045746 -0.000718 0.122 Uiso 1 1 calc R . . . .
C43 C 0.3753(5) 0.1439(7) 0.0541(4) 0.106(3) Uani 1 1 d . . . . .
H43 H 0.413506 0.157833 0.051601 0.128 Uiso 1 1 calc R . . . .
C44 C 0.4389(4) 0.5649(5) 0.3158(3) 0.063(2) Uani 1 1 d . . . . .
C45 C 0.4306(4) 0.5819(5) 0.3634(3) 0.070(2) Uani 1 1 d . . . . .
H45 H 0.402288 0.549581 0.374135 0.084 Uiso 1 1 calc R . . . .
C46 C 0.4647(4) 0.6476(6) 0.3958(3) 0.083(2) Uani 1 1 d . . . . .
H46 H 0.459821 0.661020 0.429308 0.099 Uiso 1 1 calc R . . . .
C47 C 0.5053(4) 0.6934(6) 0.3803(3) 0.079(2) Uani 1 1 d . . . . .
H47 H 0.529472 0.737679 0.402987 0.095 Uiso 1 1 calc R . . . .
C48 C 0.5105(4) 0.6743(5) 0.3313(3) 0.069(2) Uani 1 1 d . . . . .
C49 C 0.5483(4) 0.7174(5) 0.3053(4) 0.074(2) Uani 1 1 d . . . . .
C50 C 0.5885(5) 0.7845(6) 0.3284(4) 0.094(3) Uani 1 1 d . . . . .
H50 H 0.594073 0.804068 0.364148 0.112 Uiso 1 1 calc R . . . .
C51 C 0.6200(5) 0.8220(6) 0.2998(5) 0.112(3) Uani 1 1 d . . . . .
H51 H 0.647564 0.868173 0.315192 0.134 Uiso 1 1 calc R . . . .
C52 C 0.6113(5) 0.7924(6) 0.2486(4) 0.102(3) Uani 1 1 d . . . . .
H52 H 0.632820 0.818503 0.228071 0.122 Uiso 1 1 calc R . . . .
C53 C 0.5716(4) 0.7250(6) 0.2265(4) 0.082(2) Uani 1 1 d . . . . .
H53 H 0.566163 0.704723 0.190928 0.099 Uiso 1 1 calc R . . . .
C61 C 0.6244(4) 0.4464(5) 0.2247(3) 0.072(2) Uani 1 1 d . . . . .
H61 H 0.647951 0.426646 0.204087 0.087 Uiso 1 1 calc R . . . .
C62 C 0.5727(4) 0.4936(5) 0.2066(3) 0.063(2) Uani 1 1 d . . . . .
C63 C 0.6356(4) 0.4333(5) 0.2784(3) 0.072(2) Uani 1 1 d . . . . .
C64 C 0.5343(4) 0.5306(5) 0.1554(3) 0.063(2) Uani 1 1 d . . . . .
C65 C 0.5387(4) 0.5214(5) 0.1044(3) 0.069(2) Uani 1 1 d . . . . .
H65 H 0.569925 0.487554 0.099137 0.083 Uiso 1 1 calc R . . . .
C66 C 0.4964(4) 0.5626(5) 0.0623(4) 0.075(2) Uani 1 1 d . . . . .
H66 H 0.498542 0.557519 0.027022 0.091 Uiso 1 1 calc R . . . .
C67 C 0.4517(4) 0.6104(5) 0.0685(3) 0.069(2) Uani 1 1 d . . . . .
H67 H 0.422419 0.638320 0.038237 0.083 Uiso 1 1 calc R . . . .
C68 C 0.4494(4) 0.6180(5) 0.1203(3) 0.063(2) Uani 1 1 d . . . . .
C69 C 0.4060(4) 0.6688(5) 0.1361(4) 0.068(2) Uani 1 1 d . . . . .
C70 C 0.3594(5) 0.7157(6) 0.1022(4) 0.082(2) Uani 1 1 d . . . . .
H70 H 0.353385 0.718507 0.064524 0.099 Uiso 1 1 calc R . . . .
C71 C 0.3206(4) 0.7592(6) 0.1218(4) 0.094(3) Uani 1 1 d . . . . .
H71 H 0.287069 0.791095 0.098102 0.112 Uiso 1 1 calc R . . . .
C72 C 0.3320(5) 0.7551(5) 0.1774(4) 0.088(3) Uani 1 1 d . . . . .
H72 H 0.306478 0.784998 0.192561 0.105 Uiso 1 1 calc R . . . .
C73 C 0.3798(4) 0.7082(5) 0.2097(4) 0.075(2) Uani 1 1 d . . . . .
H73 H 0.387283 0.706625 0.247646 0.090 Uiso 1 1 calc R . . . .
C74 C 0.6826(4) 0.3840(6) 0.3193(4) 0.078(2) Uani 1 1 d . . . . .
C75 C 0.7409(5) 0.3827(6) 0.3178(4) 0.095(3) Uani 1 1 d . . . . .
H75 H 0.749743 0.410487 0.289146 0.114 Uiso 1 1 calc R . . . .
C76 C 0.7862(5) 0.3398(7) 0.3593(5) 0.111(3) Uani 1 1 d . . . . .
H76 H 0.827185 0.340647 0.361154 0.133 Uiso 1 1 calc R . . . .
C77 C 0.7699(5) 0.2968(6) 0.3969(4) 0.098(3) Uani 1 1 d . . . . .
H77 H 0.799895 0.264586 0.424354 0.117 Uiso 1 1 calc R . . . .
C78 C 0.7124(5) 0.2979(6) 0.3968(4) 0.084(3) Uani 1 1 d . . . . .
C79 C 0.6920(5) 0.2519(6) 0.4360(4) 0.087(3) Uani 1 1 d . . . . .
C80 C 0.7302(5) 0.2082(6) 0.4784(5) 0.095(3) Uani 1 1 d . . . . .
H80 H 0.772182 0.205386 0.483600 0.114 Uiso 1 1 calc R . . . .
C81 C 0.7087(6) 0.1679(6) 0.5140(4) 0.106(3) Uani 1 1 d . . . . .
H81 H 0.735761 0.135879 0.543702 0.127 Uiso 1 1 calc R . . . .
C82 C 0.6500(6) 0.1728(6) 0.5078(4) 0.103(3) Uani 1 1 d . . . . .
H82 H 0.634805 0.146307 0.533062 0.124 Uiso 1 1 calc R . . . .
C83 C 0.6133(6) 0.2165(8) 0.4643(5) 0.131(4) Uani 1 1 d . . . . .
H83 H 0.571075 0.217788 0.458299 0.157 Uiso 1 1 calc R . . . .
C91 C 0.4608(4) 0.3387(5) 0.3688(3) 0.064(2) Uani 1 1 d . . . . .
H91 H 0.433918 0.354758 0.386891 0.077 Uiso 1 1 calc R . . . .
C92 C 0.5168(4) 0.3705(5) 0.3760(3) 0.066(2) Uani 1 1 d . . . . .
C93 C 0.4527(4) 0.2781(5) 0.3291(3) 0.061(2) Uani 1 1 d . . . . .
C94 C 0.5525(4) 0.4371(5) 0.4165(3) 0.071(2) Uani 1 1 d . . . . .
C95 C 0.5463(4) 0.4414(6) 0.4660(4) 0.097(3) Uani 1 1 d . . . . .
H95 H 0.519705 0.403354 0.475416 0.116 Uiso 1 1 calc R . . . .
C96 C 0.5806(5) 0.5040(7) 0.5023(4) 0.103(3) Uani 1 1 d . . . . .
H96 H 0.576342 0.511571 0.536627 0.123 Uiso 1 1 calc R . . . .
C97 C 0.6200(4) 0.5538(6) 0.4883(3) 0.091(3) Uani 1 1 d . . . . .
H97 H 0.644918 0.595067 0.513283 0.110 Uiso 1 1 calc R . . . .
C98 C 0.6236(4) 0.5442(6) 0.4376(3) 0.078(2) Uani 1 1 d . . . . .
C99A C 0.6671(4) 0.5935(6) 0.4202(4) 0.086(2) Uani 1 1 d . . . . .
C11A C 0.7341(6) 0.7112(8) 0.4317(5) 0.144(5) Uani 1 1 d . . . . .
H11B H 0.752554 0.762335 0.450803 0.172 Uiso 1 1 calc R . . . .
C12A C 0.7486(5) 0.6847(8) 0.3900(5) 0.125(4) Uani 1 1 d . . . . .
H12A H 0.776740 0.715633 0.378311 0.150 Uiso 1 1 calc R . . . .
N34A N 0.6828(4) 0.5660(6) 0.3802(4) 0.124(3) Uani 1 1 d . . . . .
C10B C 0.6940(6) 0.6676(7) 0.4476(4) 0.114(3) Uani 1 1 d . . . . .
H10B H 0.684190 0.687813 0.477720 0.137 Uiso 1 1 calc R . . . .
C104 C 0.4054(4) 0.2176(5) 0.2999(3) 0.0617(19) Uani 1 1 d . . . . .
C105 C 0.3490(4) 0.2090(5) 0.3048(3) 0.077(2) Uani 1 1 d . . . . .
H105 H 0.337375 0.245812 0.328486 0.092 Uiso 1 1 calc R . . . .
C106 C 0.3110(4) 0.1465(6) 0.2750(4) 0.085(2) Uani 1 1 d . . . . .
H106 H 0.271761 0.140078 0.277148 0.102 Uiso 1 1 calc R . . . .
C107 C 0.3287(4) 0.0919(6) 0.2414(4) 0.084(3) Uani 1 1 d . . . . .
H107 H 0.302308 0.047719 0.220756 0.101 Uiso 1 1 calc R . . . .
C108 C 0.3852(4) 0.1030(5) 0.2385(3) 0.073(2) Uani 1 1 d . . . . .
C109 C 0.4171(5) 0.0542(5) 0.2083(3) 0.073(2) Uani 1 1 d . . . . .
C110 C 0.3895(5) -0.0104(6) 0.1731(4) 0.092(3) Uani 1 1 d . . . . .
H110 H 0.348379 -0.025526 0.166467 0.111 Uiso 1 1 calc R . . . .
C111 C 0.4227(6) -0.0532(6) 0.1475(4) 0.109(3) Uani 1 1 d . . . . .
H111 H 0.404536 -0.098900 0.122659 0.131 Uiso 1 1 calc R . . . .
C112 C 0.4818(5) -0.0307(7) 0.1572(4) 0.102(3) Uani 1 1 d . . . . .
H112 H 0.504981 -0.059950 0.139328 0.123 Uiso 1 1 calc R . . . .
C113 C 0.5065(4) 0.0351(6) 0.1935(3) 0.084(2) Uani 1 1 d . . . . .
H113 H 0.547640 0.050930 0.200992 0.101 Uiso 1 1 calc R . . . .
B1 B 0.5413(6) 0.8013(7) 0.0822(5) 0.088(3) Uani 1 1 d . . . . .
F11 F 0.4914(3) 0.7989(3) 0.0952(3) 0.135(2) Uani 1 1 d . . . . .
F12 F 0.5271(5) 0.7990(6) 0.0293(3) 0.245(6) Uani 1 1 d . . . . .
F13 F 0.5786(3) 0.7324(3) 0.1060(2) 0.1120(17) Uani 1 1 d . . . . .
F14 F 0.5702(3) 0.8759(4) 0.1041(3) 0.156(3) Uani 1 1 d . . . . .
B2 B 0.7905(6) 0.9134(9) 0.3688(5) 0.091(3) Uani 1 1 d . . . . .
F21 F 0.7484(2) 0.9128(3) 0.3917(2) 0.1085(17) Uani 1 1 d . . . . .
F22 F 0.8407(3) 0.8732(5) 0.3962(4) 0.204(4) Uani 1 1 d . . . . .
F23 F 0.7679(4) 0.8777(5) 0.3193(3) 0.202(4) Uani 1 1 d . . . . .
F24 F 0.8068(3) 0.9974(4) 0.3639(2) 0.1171(17) Uani 1 1 d . . . . .
B3 B 0.2149(5) 0.9290(7) 0.1322(4) 0.071(3) Uani 1 1 d . . . . .
F31 F 0.1675(3) 0.8773(4) 0.1177(2) 0.139(2) Uani 1 1 d . . . . .
F32 F 0.2513(2) 0.9133(3) 0.18408(19) 0.0939(14) Uani 1 1 d . . . . .
F33 F 0.2460(2) 0.9244(3) 0.09760(19) 0.0923(14) Uani 1 1 d . . . . .
F34 F 0.1941(3) 1.0136(4) 0.1313(2) 0.1174(18) Uani 1 1 d . . . . .
B0AA B 0.5538(6) 0.8035(9) 0.5147(5) 0.095(3) Uani 1 1 d . . . . .
F5 F 0.4990(5) 0.8481(7) 0.4801(4) 0.233(4) Uani 1 1 d . . . . .
F6 F 0.5270(4) 0.7299(4) 0.5110(2) 0.162(3) Uani 1 1 d . . . . .
F1 F 0.5706(3) 0.8402(4) 0.5613(2) 0.146(2) Uani 1 1 d . . . . .
F2 F 0.5860(3) 0.8142(4) 0.4830(2) 0.146(2) Uani 1 1 d . . . . .
C0AA C 0.7216(6) 0.6122(9) 0.3653(5) 0.151(5) Uani 1 1 d . . . . .
H0AA H 0.730811 0.592394 0.334845 0.181 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6095(6) 0.4108(9) 0.3606(5) 0.073(7) Uani 0.085(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 1.862(6) . ?
Fe1 N4 1.935(7) . ?
Fe1 N32 1.940(6) . ?
Fe1 N35 1.867(6) . ?
Fe1 N36 1.930(7) . ?
Fe2 N12 1.938(6) . ?
Fe2 N15 1.884(5) . ?
Fe2 N16 1.938(6) . ?
Fe2 N21 1.942(6) . ?
Fe2 N23 1.879(6) . ?
Fe2 N24 1.919(6) . ?
N1 N2 1.337(8) . ?
N1 C2 1.365(9) . ?
N2 H2 0.8800 . ?
N2 C3 1.321(8) . ?
N3 C4 1.346(9) . ?
N3 C8 1.363(10) . ?
N4 C9 1.351(10) . ?
N4 C13 1.336(10) . ?
N5 C14 1.324(9) . ?
N5 C18 1.329(9) . ?
N6 C19 1.342(9) . ?
N6 C23 1.336(10) . ?
N11 H11 0.8800 . ?
N11 N12 1.322(7) . ?
N11 C32 1.336(8) . ?
N12 C33 1.341(8) . ?
N13 C34 1.327(9) . ?
N13 C38 1.361(9) . ?
N14 C39 1.315(10) . ?
N14 C43 1.323(11) . ?
N15 C44 1.344(8) . ?
N15 C48 1.328(9) . ?
N16 C49 1.349(9) . ?
N16 C53 1.351(10) . ?
N21 N22 1.333(8) . ?
N21 C62 1.355(8) . ?
N22 C63 1.336(9) . ?
N22 Fe3 1.941(13) . ?
N23 C64 1.352(9) . ?
N23 C68 1.308(9) . ?
N24 C69 1.353(9) . ?
N24 C73 1.364(9) . ?
N25 C74 1.333(10) . ?
N25 C78 1.369(10) . ?
N25 Fe3 1.768(15) . ?
N26 C79 1.345(11) . ?
N26 C83 1.336(12) . ?
N31 N32 1.319(8) . ?
N31 C92 1.327(9) . ?
N31 Fe3 1.955(15) . ?
N32 C93 1.339(9) . ?
N33 C94 1.323(9) . ?
N33 C98 1.347(10) . ?
N33 Fe3 1.738(14) . ?
N35 C104 1.336(9) . ?
N35 C108 1.359(9) . ?
N36 C109 1.339(10) . ?
N36 C113 1.325(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(11) . ?
C1 C3 1.372(10) . ?
C2 C4 1.419(11) . ?
C3 C14 1.474(11) . ?
C4 C5 1.359(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.353(11) . ?
C8 C9 1.475(12) . ?
C9 C10 1.368(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(13) . ?
C11 H11A 0.9500 . ?
C11 C12 1.356(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.348(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.342(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(10) . ?
C18 C19 1.477(10) . ?
C19 C20 1.360(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.358(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.351(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.343(10) . ?
C31 C33 1.369(9) . ?
C32 C34 1.464(10) . ?
C33 C44 1.453(10) . ?
C34 C35 1.393(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.359(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.355(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(11) . ?
C38 C39 1.448(11) . ?
C39 C40 1.372(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.356(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.359(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.350(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.359(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.360(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.365(10) . ?
C48 C49 1.459(11) . ?
C49 C50 1.385(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.355(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.364(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.351(10) . ?
C61 C63 1.356(10) . ?
C62 C64 1.445(10) . ?
C63 C74 1.453(12) . ?
C63 Fe3 2.468(15) . ?
C64 C65 1.387(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.354(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.339(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(10) . ?
C68 C69 1.457(11) . ?
C69 C70 1.352(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.369(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.352(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.388(11) . ?
C74 Fe3 2.374(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.391(13) . ?
C76 H76 0.9500 . ?
C76 C77 1.350(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.354(12) . ?
C78 C79 1.462(13) . ?
C79 C80 1.337(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.361(13) . ?
C81 H81 0.9500 . ?
C81 C82 1.336(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.343(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.355(10) . ?
C91 C93 1.357(10) . ?
C92 C94 1.500(11) . ?
C92 Fe3 2.436(16) . ?
C93 C104 1.446(10) . ?
C94 C95 1.360(11) . ?
C94 Fe3 2.350(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.393(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.350(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.373(11) . ?
C98 C99A 1.470(12) . ?
C99A N34A 1.301(10) . ?
C99A C10B 1.376(12) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.321(13) . ?
C11A C10B 1.340(13) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.331(13) . ?
N34A C0AA 1.320(12) . ?
C10B H10B 0.9500 . ?
C104 C105 1.386(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.357(11) . ?
C106 H106 0.9500 . ?
C106 C107 1.384(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.369(11) . ?
C108 C109 1.475(11) . ?
C109 C110 1.355(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.367(12) . ?
C111 H111 0.9500 . ?
C111 C112 1.367(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.370(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.334(12) . ?
B1 F12 1.309(12) . ?
B1 F13 1.376(12) . ?
B1 F14 1.353(12) . ?
B2 F21 1.331(12) . ?
B2 F22 1.300(14) . ?
B2 F23 1.337(12) . ?
B2 F24 1.364(12) . ?
B3 F31 1.311(10) . ?
B3 F32 1.351(10) . ?
B3 F33 1.356(10) . ?
B3 F34 1.385(10) . ?
B0AA F5 1.459(14) . ?
B0AA F6 1.281(12) . ?
B0AA F1 1.275(12) . ?
B0AA F2 1.320(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 160.3(3) . . ?
N1 Fe1 N32 94.6(2) . . ?
N3 Fe1 N1 79.2(3) . . ?
N3 Fe1 N4 81.1(3) . . ?
N3 Fe1 N32 102.9(3) . . ?
N3 Fe1 N35 175.7(3) . . ?
N3 Fe1 N36 96.7(3) . . ?
N4 Fe1 N32 90.0(2) . . ?
N35 Fe1 N1 104.1(3) . . ?
N35 Fe1 N4 95.5(3) . . ?
N35 Fe1 N32 79.7(3) . . ?
N35 Fe1 N36 80.9(3) . . ?
N36 Fe1 N1 88.6(3) . . ?
N36 Fe1 N4 93.4(3) . . ?
N36 Fe1 N32 160.5(3) . . ?
N12 Fe2 N21 95.6(2) . . ?
N15 Fe2 N12 79.7(3) . . ?
N15 Fe2 N16 80.8(3) . . ?
N15 Fe2 N21 102.3(3) . . ?
N15 Fe2 N24 97.4(3) . . ?
N16 Fe2 N12 160.5(3) . . ?
N16 Fe2 N21 89.2(3) . . ?
N23 Fe2 N12 102.0(2) . . ?
N23 Fe2 N15 176.9(3) . . ?
N23 Fe2 N16 97.5(3) . . ?
N23 Fe2 N21 80.2(3) . . ?
N23 Fe2 N24 80.0(3) . . ?
N24 Fe2 N12 88.5(2) . . ?
N24 Fe2 N16 93.4(2) . . ?
N24 Fe2 N21 160.2(3) . . ?
N2 N1 Fe1 137.4(5) . . ?
N2 N1 C2 106.4(6) . . ?
C2 N1 Fe1 115.8(6) . . ?
N1 N2 H2 124.4 . . ?
C3 N2 N1 111.2(6) . . ?
C3 N2 H2 124.4 . . ?
C4 N3 Fe1 121.4(6) . . ?
C4 N3 C8 118.0(7) . . ?
C8 N3 Fe1 120.4(6) . . ?
C9 N4 Fe1 115.6(6) . . ?
C13 N4 Fe1 126.8(6) . . ?
C13 N4 C9 117.7(7) . . ?
C14 N5 C18 117.6(6) . . ?
C23 N6 C19 118.1(7) . . ?
N12 N11 H11 124.3 . . ?
N12 N11 C32 111.5(6) . . ?
C32 N11 H11 124.3 . . ?
N11 N12 Fe2 139.2(5) . . ?
N11 N12 C33 104.1(5) . . ?
C33 N12 Fe2 116.2(5) . . ?
C34 N13 C38 118.7(7) . . ?
C39 N14 C43 118.0(8) . . ?
C44 N15 Fe2 120.2(5) . . ?
C48 N15 Fe2 119.6(5) . . ?
C48 N15 C44 119.8(6) . . ?
C49 N16 Fe2 114.8(5) . . ?
C49 N16 C53 118.8(7) . . ?
C53 N16 Fe2 126.4(6) . . ?
N22 N21 Fe2 138.0(5) . . ?
N22 N21 C62 106.1(5) . . ?
C62 N21 Fe2 115.8(6) . . ?
N21 N22 C63 109.3(6) . . ?
N21 N22 Fe3 151.2(6) . . ?
C63 N22 Fe3 96.0(7) . . ?
C64 N23 Fe2 119.5(5) . . ?
C68 N23 Fe2 119.7(5) . . ?
C68 N23 C64 120.7(6) . . ?
C69 N24 Fe2 116.8(6) . . ?
C69 N24 C73 116.3(7) . . ?
C73 N24 Fe2 126.9(6) . . ?
C74 N25 C78 118.1(8) . . ?
C74 N25 Fe3 99.0(7) . . ?
C78 N25 Fe3 130.7(7) . . ?
C83 N26 C79 117.6(9) . . ?
N32 N31 C92 108.3(6) . . ?
N32 N31 Fe3 156.0(6) . . ?
C92 N31 Fe3 93.9(6) . . ?
N31 N32 Fe1 136.7(6) . . ?
N31 N32 C93 106.6(6) . . ?
C93 N32 Fe1 116.1(6) . . ?
C94 N33 C98 116.6(7) . . ?
C94 N33 Fe3 99.4(7) . . ?
C98 N33 Fe3 131.2(8) . . ?
C104 N35 Fe1 119.9(6) . . ?
C104 N35 C108 118.6(7) . . ?
C108 N35 Fe1 121.1(6) . . ?
C109 N36 Fe1 114.9(6) . . ?
C113 N36 Fe1 126.5(6) . . ?
C113 N36 C109 118.6(7) . . ?
C2 C1 H1 127.4 . . ?
C3 C1 H1 127.4 . . ?
C3 C1 C2 105.1(7) . . ?
N1 C2 C1 108.5(7) . . ?
N1 C2 C4 113.4(7) . . ?
C1 C2 C4 138.0(8) . . ?
N2 C3 C1 108.7(7) . . ?
N2 C3 C14 119.6(8) . . ?
C1 C3 C14 131.7(8) . . ?
N3 C4 C2 109.9(7) . . ?
N3 C4 C5 123.9(8) . . ?
C5 C4 C2 126.2(9) . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.7(8) . . ?
C6 C5 H5 121.7 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(8) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(9) . . ?
C8 C7 H7 120.4 . . ?
N3 C8 C9 109.1(8) . . ?
C7 C8 N3 121.7(8) . . ?
C7 C8 C9 129.1(9) . . ?
N4 C9 C8 113.8(8) . . ?
N4 C9 C10 122.8(9) . . ?
C10 C9 C8 123.4(10) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(10) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 C10 120.1(10) . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(10) . . ?
C13 C12 H12 120.7 . . ?
N4 C13 C12 122.2(9) . . ?
N4 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N5 C14 C3 117.3(6) . . ?
N5 C14 C15 123.2(7) . . ?
C15 C14 C3 119.4(8) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.8(7) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(8) . . ?
C18 C17 H17 120.0 . . ?
N5 C18 C17 121.5(7) . . ?
N5 C18 C19 116.2(7) . . ?
C17 C18 C19 122.2(8) . . ?
N6 C19 C18 115.7(7) . . ?
N6 C19 C20 121.0(8) . . ?
C20 C19 C18 123.1(8) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(8) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(8) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(8) . . ?
C23 C22 H22 120.8 . . ?
N6 C23 C22 123.3(8) . . ?
N6 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C32 C31 H31 127.9 . . ?
C32 C31 C33 104.2(6) . . ?
C33 C31 H31 127.9 . . ?
N11 C32 C31 108.4(7) . . ?
N11 C32 C34 121.1(7) . . ?
C31 C32 C34 130.6(8) . . ?
N12 C33 C31 111.8(6) . . ?
N12 C33 C44 113.5(7) . . ?
C31 C33 C44 134.6(7) . . ?
N13 C34 C32 118.9(7) . . ?
N13 C34 C35 123.5(8) . . ?
C35 C34 C32 117.6(8) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 C34 118.1(8) . . ?
C36 C35 H35 121.0 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.3(8) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(8) . . ?
C38 C37 H37 119.3 . . ?
N13 C38 C37 119.1(8) . . ?
N13 C38 C39 115.3(8) . . ?
C37 C38 C39 125.7(8) . . ?
N14 C39 C38 117.1(8) . . ?
N14 C39 C40 121.9(8) . . ?
C40 C39 C38 120.6(9) . . ?
C39 C40 H40 121.2 . . ?
C41 C40 C39 117.6(9) . . ?
C41 C40 H40 121.2 . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(9) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 122.2 . . ?
C43 C42 C41 115.6(9) . . ?
C43 C42 H42 122.2 . . ?
N14 C43 C42 124.8(9) . . ?
N14 C43 H43 117.6 . . ?
C42 C43 H43 117.6 . . ?
N15 C44 C33 110.0(6) . . ?
N15 C44 C45 121.7(7) . . ?
C45 C44 C33 128.3(7) . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.8(7) . . ?
C46 C45 H45 121.1 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(7) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.7 . . ?
C46 C47 C48 118.5(7) . . ?
C48 C47 H47 120.7 . . ?
N15 C48 C47 121.3(7) . . ?
N15 C48 C49 110.6(7) . . ?
C47 C48 C49 128.1(8) . . ?
N16 C49 C48 114.0(7) . . ?
N16 C49 C50 121.3(8) . . ?
C50 C49 C48 124.7(9) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(8) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 118.9(9) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.5(8) . . ?
C53 C52 H52 119.8 . . ?
N16 C53 C52 120.7(8) . . ?
N16 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C62 C61 H61 127.3 . . ?
C62 C61 C63 105.3(7) . . ?
C63 C61 H61 127.3 . . ?
N21 C62 C64 113.1(7) . . ?
C61 C62 N21 110.2(7) . . ?
C61 C62 C64 136.7(7) . . ?
N22 C63 C61 109.0(7) . . ?
N22 C63 C74 119.4(8) . . ?
N22 C63 Fe3 51.4(5) . . ?
C61 C63 C74 131.5(9) . . ?
C61 C63 Fe3 156.0(7) . . ?
C74 C63 Fe3 69.0(6) . . ?
N23 C64 C62 111.0(6) . . ?
N23 C64 C65 120.4(7) . . ?
C65 C64 C62 128.5(8) . . ?
C64 C65 H65 121.5 . . ?
C66 C65 C64 117.1(7) . . ?
C66 C65 H65 121.5 . . ?
C65 C66 H66 118.6 . . ?
C67 C66 C65 122.7(8) . . ?
C67 C66 H66 118.6 . . ?
C66 C67 H67 121.0 . . ?
C66 C67 C68 118.1(7) . . ?
C68 C67 H67 121.0 . . ?
N23 C68 C67 120.9(7) . . ?
N23 C68 C69 112.2(7) . . ?
C67 C68 C69 126.8(8) . . ?
N24 C69 C68 111.3(7) . . ?
C70 C69 N24 122.8(8) . . ?
C70 C69 C68 125.9(8) . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.6(8) . . ?
C71 C70 H70 119.7 . . ?
C70 C71 H71 121.1 . . ?
C70 C71 C72 117.7(8) . . ?
C72 C71 H71 121.1 . . ?
C71 C72 H72 120.3 . . ?
C73 C72 C71 119.5(8) . . ?
C73 C72 H72 120.3 . . ?
N24 C73 H73 118.4 . . ?
C72 C73 N24 123.1(8) . . ?
C72 C73 H73 118.4 . . ?
N25 C74 C63 118.1(8) . . ?
N25 C74 C75 122.6(9) . . ?
N25 C74 Fe3 47.3(5) . . ?
C63 C74 Fe3 76.1(6) . . ?
C75 C74 C63 119.3(9) . . ?
C75 C74 Fe3 154.3(7) . . ?
C74 C75 H75 120.8 . . ?
C74 C75 C76 118.4(9) . . ?
C76 C75 H75 120.8 . . ?
C75 C76 H76 121.1 . . ?
C77 C76 C75 117.8(10) . . ?
C77 C76 H76 121.1 . . ?
C76 C77 H77 118.8 . . ?
C76 C77 C78 122.4(10) . . ?
C78 C77 H77 118.8 . . ?
N25 C78 C79 114.7(9) . . ?
C77 C78 N25 120.5(10) . . ?
C77 C78 C79 124.8(10) . . ?
N26 C79 C78 116.8(9) . . ?
C80 C79 N26 120.7(10) . . ?
C80 C79 C78 122.4(11) . . ?
C79 C80 H80 120.1 . . ?
C79 C80 C81 119.8(10) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.7(10) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 121.3 . . ?
C81 C82 C83 117.4(10) . . ?
C83 C82 H82 121.3 . . ?
N26 C83 C82 123.7(11) . . ?
N26 C83 H83 118.2 . . ?
C82 C83 H83 118.2 . . ?
C92 C91 H91 128.7 . . ?
C92 C91 C93 102.7(7) . . ?
C93 C91 H91 128.7 . . ?
N31 C92 C91 111.0(7) . . ?
N31 C92 C94 120.7(8) . . ?
N31 C92 Fe3 53.2(5) . . ?
C91 C92 C94 128.2(8) . . ?
C91 C92 Fe3 162.3(7) . . ?
C94 C92 Fe3 68.6(5) . . ?
N32 C93 C91 111.4(7) . . ?
N32 C93 C104 112.5(7) . . ?
C91 C93 C104 136.1(8) . . ?
N33 C94 C92 115.7(7) . . ?
N33 C94 C95 125.0(8) . . ?
N33 C94 Fe3 46.9(5) . . ?
C92 C94 Fe3 74.9(6) . . ?
C95 C94 C92 119.2(8) . . ?
C95 C94 Fe3 152.2(7) . . ?
C94 C95 H95 121.5 . . ?
C94 C95 C96 117.0(8) . . ?
C96 C95 H95 121.5 . . ?
C95 C96 H96 120.2 . . ?
C97 C96 C95 119.6(8) . . ?
C97 C96 H96 120.2 . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119.2(9) . . ?
C98 C97 H97 120.4 . . ?
N33 C98 C97 122.5(8) . . ?
N33 C98 C99A 115.0(8) . . ?
C97 C98 C99A 122.4(9) . . ?
N34A C99A C98 120.9(9) . . ?
N34A C99A C10B 118.8(9) . . ?
C10B C99A C98 120.3(9) . . ?
C12A C11A H11B 119.2 . . ?
C12A C11A C10B 121.5(10) . . ?
C10B C11A H11B 119.2 . . ?
C11A C12A H12A 121.9 . . ?
C11A C12A C0AA 116.2(10) . . ?
C0AA C12A H12A 121.9 . . ?
C99A N34A C0AA 119.3(8) . . ?
C99A C10B H10B 120.2 . . ?
C11A C10B C99A 119.6(9) . . ?
C11A C10B H10B 120.2 . . ?
N35 C104 C93 111.1(7) . . ?
N35 C104 C105 122.4(7) . . ?
C105 C104 C93 126.5(8) . . ?
C104 C105 H105 120.9 . . ?
C106 C105 C104 118.2(8) . . ?
C106 C105 H105 120.9 . . ?
C105 C106 H106 119.7 . . ?
C105 C106 C107 120.6(8) . . ?
C107 C106 H106 119.7 . . ?
C106 C107 H107 120.7 . . ?
C108 C107 C106 118.6(8) . . ?
C108 C107 H107 120.7 . . ?
N35 C108 C107 121.6(7) . . ?
N35 C108 C109 107.4(8) . . ?
C107 C108 C109 131.0(9) . . ?
N36 C109 C108 115.5(8) . . ?
N36 C109 C110 122.8(8) . . ?
C110 C109 C108 121.7(10) . . ?
C109 C110 H110 121.1 . . ?
C109 C110 C111 117.9(9) . . ?
C111 C110 H110 121.1 . . ?
C110 C111 H111 119.7 . . ?
C112 C111 C110 120.6(9) . . ?
C112 C111 H111 119.7 . . ?
C111 C112 H112 121.0 . . ?
C111 C112 C113 118.0(9) . . ?
C113 C112 H112 121.0 . . ?
N36 C113 C112 122.2(9) . . ?
N36 C113 H113 118.9 . . ?
C112 C113 H113 118.9 . . ?
F11 B1 F13 110.0(9) . . ?
F11 B1 F14 105.8(8) . . ?
F12 B1 F11 110.7(11) . . ?
F12 B1 F13 110.0(9) . . ?
F12 B1 F14 112.0(10) . . ?
F14 B1 F13 108.2(10) . . ?
F21 B2 F23 109.4(9) . . ?
F21 B2 F24 109.2(10) . . ?
F22 B2 F21 115.1(10) . . ?
F22 B2 F23 108.3(11) . . ?
F22 B2 F24 105.7(9) . . ?
F23 B2 F24 108.9(10) . . ?
F31 B3 F32 110.9(7) . . ?
F31 B3 F33 112.4(8) . . ?
F31 B3 F34 107.7(9) . . ?
F32 B3 F33 111.4(8) . . ?
F32 B3 F34 106.3(8) . . ?
F33 B3 F34 108.0(7) . . ?
F6 B0AA F5 93.6(10) . . ?
F6 B0AA F2 116.0(10) . . ?
F1 B0AA F5 107.2(11) . . ?
F1 B0AA F6 116.1(10) . . ?
F1 B0AA F2 119.9(10) . . ?
F2 B0AA F5 97.3(10) . . ?
C12A C0AA H0AA 117.7 . . ?
N34A C0AA C12A 124.5(10) . . ?
N34A C0AA H0AA 117.7 . . ?
N22 Fe3 N31 101.9(6) . . ?
N25 Fe3 N22 98.8(6) . . ?
N25 Fe3 N31 101.4(7) . . ?
N33 Fe3 N22 103.7(7) . . ?
N33 Fe3 N25 144.5(9) . . ?
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 -170.2(5) . . . . ?
Fe1 N1 C2 C1 172.9(5) . . . . ?
Fe1 N1 C2 C4 -5.0(8) . . . . ?
Fe1 N3 C4 C2 1.6(8) . . . . ?
Fe1 N3 C4 C5 -177.1(6) . . . . ?
Fe1 N3 C8 C7 175.2(6) . . . . ?
Fe1 N3 C8 C9 -1.1(8) . . . . ?
Fe1 N4 C9 C8 2.2(8) . . . . ?
Fe1 N4 C9 C10 -178.3(6) . . . . ?
Fe1 N4 C13 C12 179.0(6) . . . . ?
Fe1 N32 C93 C91 170.1(5) . . . . ?
Fe1 N32 C93 C104 -8.2(7) . . . . ?
Fe1 N35 C104 C93 4.2(8) . . . . ?
Fe1 N35 C104 C105 -174.0(5) . . . . ?
Fe1 N35 C108 C107 174.5(6) . . . . ?
Fe1 N35 C108 C109 -4.5(8) . . . . ?
Fe1 N36 C109 C108 -3.4(8) . . . . ?
Fe1 N36 C109 C110 177.2(6) . . . . ?
Fe1 N36 C113 C112 -176.7(7) . . . . ?
Fe2 N12 C33 C31 172.7(5) . . . . ?
Fe2 N12 C33 C44 -6.0(8) . . . . ?
Fe2 N15 C44 C33 3.4(8) . . . . ?
Fe2 N15 C44 C45 -174.9(6) . . . . ?
Fe2 N15 C48 C47 176.4(6) . . . . ?
Fe2 N15 C48 C49 -3.6(8) . . . . ?
Fe2 N16 C49 C48 -3.5(9) . . . . ?
Fe2 N16 C49 C50 177.6(6) . . . . ?
Fe2 N16 C53 C52 -178.2(7) . . . . ?
Fe2 N21 N22 C63 -172.2(5) . . . . ?
Fe2 N21 N22 Fe3 37.6(16) . . . . ?
Fe2 N21 C62 C61 173.4(5) . . . . ?
Fe2 N21 C62 C64 -5.3(8) . . . . ?
Fe2 N23 C64 C62 2.7(8) . . . . ?
Fe2 N23 C64 C65 -179.0(5) . . . . ?
Fe2 N23 C68 C67 179.2(5) . . . . ?
Fe2 N23 C68 C69 -0.8(8) . . . . ?
Fe2 N24 C69 C68 -1.6(7) . . . . ?
Fe2 N24 C69 C70 178.0(6) . . . . ?
Fe2 N24 C73 C72 -176.9(6) . . . . ?
N1 Fe1 N3 C4 -3.4(5) . . . . ?
N1 Fe1 N3 C8 -177.9(6) . . . . ?
N1 Fe1 N35 C104 -99.0(5) . . . . ?
N1 Fe1 N35 C108 88.6(5) . . . . ?
N1 N2 C3 C1 -1.9(8) . . . . ?
N1 N2 C3 C14 178.9(6) . . . . ?
N1 C2 C4 N3 2.3(9) . . . . ?
N1 C2 C4 C5 -179.1(7) . . . . ?
N2 N1 C2 C1 -1.3(7) . . . . ?
N2 N1 C2 C4 -179.2(6) . . . . ?
N2 C3 C14 N5 38.1(10) . . . . ?
N2 C3 C14 C15 -138.7(7) . . . . ?
N3 C4 C5 C6 2.4(12) . . . . ?
N3 C8 C9 N4 -0.8(9) . . . . ?
N3 C8 C9 C10 179.7(7) . . . . ?
N4 Fe1 N3 C4 176.3(6) . . . . ?
N4 Fe1 N3 C8 1.8(5) . . . . ?
N4 Fe1 N35 C104 82.2(5) . . . . ?
N4 Fe1 N35 C108 -90.2(5) . . . . ?
N4 C9 C10 C11 -1.9(13) . . . . ?
N5 C14 C15 C16 0.3(11) . . . . ?
N5 C18 C19 N6 -17.8(9) . . . . ?
N5 C18 C19 C20 165.7(7) . . . . ?
N6 C19 C20 C21 -0.9(11) . . . . ?
N11 N12 C33 C31 -0.9(8) . . . . ?
N11 N12 C33 C44 -179.6(5) . . . . ?
N11 C32 C34 N13 29.4(10) . . . . ?
N11 C32 C34 C35 -149.1(7) . . . . ?
N12 Fe2 N15 C44 -5.3(5) . . . . ?
N12 Fe2 N15 C48 -177.8(6) . . . . ?
N12 Fe2 N23 C64 -98.1(5) . . . . ?
N12 Fe2 N23 C68 86.2(5) . . . . ?
N12 N11 C32 C31 -1.6(8) . . . . ?
N12 N11 C32 C34 179.6(6) . . . . ?
N12 C33 C44 N15 1.8(8) . . . . ?
N12 C33 C44 C45 180.0(7) . . . . ?
N13 C34 C35 C36 -0.2(11) . . . . ?
N13 C38 C39 N14 -3.8(10) . . . . ?
N13 C38 C39 C40 -177.7(7) . . . . ?
N14 C39 C40 C41 3.7(13) . . . . ?
N15 C44 C45 C46 0.6(11) . . . . ?
N15 C48 C49 N16 4.5(10) . . . . ?
N15 C48 C49 C50 -176.6(8) . . . . ?
N16 Fe2 N15 C44 174.0(6) . . . . ?
N16 Fe2 N15 C48 1.5(5) . . . . ?
N16 Fe2 N23 C64 83.5(5) . . . . ?
N16 Fe2 N23 C68 -92.2(5) . . . . ?
N16 C49 C50 C51 1.1(14) . . . . ?
N21 Fe2 N15 C44 -98.8(5) . . . . ?
N21 Fe2 N15 C48 88.7(5) . . . . ?
N21 Fe2 N23 C64 -4.4(5) . . . . ?
N21 Fe2 N23 C68 179.9(5) . . . . ?
N21 N22 C63 C61 -2.1(8) . . . . ?
N21 N22 C63 C74 -179.1(6) . . . . ?
N21 N22 C63 Fe3 -166.0(7) . . . . ?
N21 C62 C64 N23 1.8(8) . . . . ?
N21 C62 C64 C65 -176.4(7) . . . . ?
N22 N21 C62 C61 -3.2(8) . . . . ?
N22 N21 C62 C64 178.1(6) . . . . ?
N22 C63 C74 N25 33.6(10) . . . . ?
N22 C63 C74 C75 -146.9(7) . . . . ?
N22 C63 C74 Fe3 10.9(7) . . . . ?
N23 C64 C65 C66 1.6(10) . . . . ?
N23 C68 C69 N24 1.5(8) . . . . ?
N23 C68 C69 C70 -178.1(7) . . . . ?
N24 Fe2 N15 C44 81.8(5) . . . . ?
N24 Fe2 N15 C48 -90.7(5) . . . . ?
N24 Fe2 N23 C64 175.6(5) . . . . ?
N24 Fe2 N23 C68 -0.1(5) . . . . ?
N24 C69 C70 C71 -1.2(12) . . . . ?
N25 C74 C75 C76 -4.5(12) . . . . ?
N25 C78 C79 N26 -1.1(11) . . . . ?
N25 C78 C79 C80 -178.4(8) . . . . ?
N26 C79 C80 C81 1.7(14) . . . . ?
N31 N32 C93 C91 -2.3(7) . . . . ?
N31 N32 C93 C104 179.3(5) . . . . ?
N31 C92 C94 N33 34.8(10) . . . . ?
N31 C92 C94 C95 -142.8(8) . . . . ?
N31 C92 C94 Fe3 11.2(7) . . . . ?
N32 Fe1 N3 C4 -95.7(6) . . . . ?
N32 Fe1 N3 C8 89.8(6) . . . . ?
N32 Fe1 N35 C104 -6.8(5) . . . . ?
N32 Fe1 N35 C108 -179.2(5) . . . . ?
N32 N31 C92 C91 -0.1(8) . . . . ?
N32 N31 C92 C94 176.0(6) . . . . ?
N32 N31 C92 Fe3 -171.0(7) . . . . ?
N32 C93 C104 N35 2.7(8) . . . . ?
N32 C93 C104 C105 -179.1(6) . . . . ?
N33 C94 C95 C96 2.3(13) . . . . ?
N33 C98 C99A N34A -17.7(12) . . . . ?
N33 C98 C99A C10B 165.2(8) . . . . ?
N35 C104 C105 C106 -0.2(11) . . . . ?
N35 C108 C109 N36 4.9(9) . . . . ?
N35 C108 C109 C110 -175.7(7) . . . . ?
N36 Fe1 N3 C4 83.9(6) . . . . ?
N36 Fe1 N3 C8 -90.6(6) . . . . ?
N36 Fe1 N35 C104 174.8(5) . . . . ?
N36 Fe1 N35 C108 2.4(5) . . . . ?
N36 C109 C110 C111 0.3(13) . . . . ?
C1 C2 C4 N3 -174.7(8) . . . . ?
C1 C2 C4 C5 4.0(15) . . . . ?
C1 C3 C14 N5 -140.8(8) . . . . ?
C1 C3 C14 C15 42.4(11) . . . . ?
C2 N1 N2 C3 2.0(7) . . . . ?
C2 C1 C3 N2 1.0(8) . . . . ?
C2 C1 C3 C14 180.0(7) . . . . ?
C2 C4 C5 C6 -176.0(8) . . . . ?
C3 C1 C2 N1 0.2(8) . . . . ?
C3 C1 C2 C4 177.2(9) . . . . ?
C3 C14 C15 C16 176.9(7) . . . . ?
C4 N3 C8 C7 0.5(11) . . . . ?
C4 N3 C8 C9 -175.8(6) . . . . ?
C4 C5 C6 C7 -0.5(12) . . . . ?
C5 C6 C7 C8 -1.3(13) . . . . ?
C6 C7 C8 N3 1.3(12) . . . . ?
C6 C7 C8 C9 176.8(8) . . . . ?
C7 C8 C9 N4 -176.7(8) . . . . ?
C7 C8 C9 C10 3.9(13) . . . . ?
C8 N3 C4 C2 176.2(6) . . . . ?
C8 N3 C4 C5 -2.4(11) . . . . ?
C8 C9 C10 C11 177.6(8) . . . . ?
C9 N4 C13 C12 -0.8(12) . . . . ?
C9 C10 C11 C12 1.6(15) . . . . ?
C10 C11 C12 C13 -1.0(15) . . . . ?
C11 C12 C13 N4 0.6(14) . . . . ?
C13 N4 C9 C8 -178.0(7) . . . . ?
C13 N4 C9 C10 1.5(11) . . . . ?
C14 N5 C18 C17 -0.7(10) . . . . ?
C14 N5 C18 C19 178.1(6) . . . . ?
C14 C15 C16 C17 0.0(11) . . . . ?
C15 C16 C17 C18 -0.6(11) . . . . ?
C16 C17 C18 N5 1.0(11) . . . . ?
C16 C17 C18 C19 -177.8(7) . . . . ?
C17 C18 C19 N6 161.1(7) . . . . ?
C17 C18 C19 C20 -15.4(11) . . . . ?
C18 N5 C14 C3 -176.7(6) . . . . ?
C18 N5 C14 C15 0.1(10) . . . . ?
C18 C19 C20 C21 175.4(7) . . . . ?
C19 N6 C23 C22 -2.4(13) . . . . ?
C19 C20 C21 C22 -0.1(12) . . . . ?
C20 C21 C22 C23 -0.1(13) . . . . ?
C21 C22 C23 N6 1.4(14) . . . . ?
C23 N6 C19 C18 -174.5(7) . . . . ?
C23 N6 C19 C20 2.1(11) . . . . ?
C31 C32 C34 N13 -149.3(8) . . . . ?
C31 C32 C34 C35 32.3(12) . . . . ?
C31 C33 C44 N15 -176.5(8) . . . . ?
C31 C33 C44 C45 1.7(14) . . . . ?
C32 N11 N12 Fe2 -169.7(5) . . . . ?
C32 N11 N12 C33 1.5(7) . . . . ?
C32 C31 C33 N12 0.0(8) . . . . ?
C32 C31 C33 C44 178.3(8) . . . . ?
C32 C34 C35 C36 178.1(7) . . . . ?
C33 C31 C32 N11 0.9(8) . . . . ?
C33 C31 C32 C34 179.6(7) . . . . ?
C33 C44 C45 C46 -177.4(7) . . . . ?
C34 N13 C38 C37 -0.3(10) . . . . ?
C34 N13 C38 C39 177.9(6) . . . . ?
C34 C35 C36 C37 0.1(12) . . . . ?
C35 C36 C37 C38 -0.1(12) . . . . ?
C36 C37 C38 N13 0.2(11) . . . . ?
C36 C37 C38 C39 -177.8(8) . . . . ?
C37 C38 C39 N14 174.3(8) . . . . ?
C37 C38 C39 C40 0.4(12) . . . . ?
C38 N13 C34 C32 -178.0(6) . . . . ?
C38 N13 C34 C35 0.3(10) . . . . ?
C38 C39 C40 C41 177.2(8) . . . . ?
C39 N14 C43 C42 -0.6(15) . . . . ?
C39 C40 C41 C42 -0.8(14) . . . . ?
C40 C41 C42 C43 -2.3(15) . . . . ?
C41 C42 C43 N14 3.2(15) . . . . ?
C43 N14 C39 C38 -176.8(8) . . . . ?
C43 N14 C39 C40 -3.0(13) . . . . ?
C44 N15 C48 C47 3.9(11) . . . . ?
C44 N15 C48 C49 -176.2(6) . . . . ?
C44 C45 C46 C47 -0.2(12) . . . . ?
C45 C46 C47 C48 1.5(13) . . . . ?
C46 C47 C48 N15 -3.4(12) . . . . ?
C46 C47 C48 C49 176.6(8) . . . . ?
C47 C48 C49 N16 -175.5(7) . . . . ?
C47 C48 C49 C50 3.3(14) . . . . ?
C48 N15 C44 C33 175.9(6) . . . . ?
C48 N15 C44 C45 -2.4(10) . . . . ?
C48 C49 C50 C51 -177.7(9) . . . . ?
C49 N16 C53 C52 0.4(12) . . . . ?
C49 C50 C51 C52 -0.2(15) . . . . ?
C50 C51 C52 C53 -0.5(16) . . . . ?
C51 C52 C53 N16 0.4(15) . . . . ?
C53 N16 C49 C48 177.7(7) . . . . ?
C53 N16 C49 C50 -1.2(12) . . . . ?
C61 C62 C64 N23 -176.4(8) . . . . ?
C61 C62 C64 C65 5.4(14) . . . . ?
C61 C63 C74 N25 -142.7(9) . . . . ?
C61 C63 C74 C75 36.9(13) . . . . ?
C61 C63 C74 Fe3 -165.4(10) . . . . ?
C62 N21 N22 C63 3.2(8) . . . . ?
C62 N21 N22 Fe3 -147.0(12) . . . . ?
C62 C61 C63 N22 0.1(9) . . . . ?
C62 C61 C63 C74 176.6(8) . . . . ?
C62 C61 C63 Fe3 32.1(19) . . . . ?
C62 C64 C65 C66 179.6(7) . . . . ?
C63 C61 C62 N21 1.9(9) . . . . ?
C63 C61 C62 C64 -179.8(8) . . . . ?
C63 C74 C75 C76 175.9(8) . . . . ?
C64 N23 C68 C67 3.6(10) . . . . ?
C64 N23 C68 C69 -176.4(6) . . . . ?
C64 C65 C66 C67 -0.3(11) . . . . ?
C65 C66 C67 C68 0.5(11) . . . . ?
C66 C67 C68 N23 -2.2(10) . . . . ?
C66 C67 C68 C69 177.8(7) . . . . ?
C67 C68 C69 N24 -178.5(7) . . . . ?
C67 C68 C69 C70 1.9(12) . . . . ?
C68 N23 C64 C62 178.3(6) . . . . ?
C68 N23 C64 C65 -3.3(10) . . . . ?
C68 C69 C70 C71 178.3(7) . . . . ?
C69 N24 C73 C72 1.2(11) . . . . ?
C69 C70 C71 C72 1.7(13) . . . . ?
C70 C71 C72 C73 -0.8(13) . . . . ?
C71 C72 C73 N24 -0.7(12) . . . . ?
C73 N24 C69 C68 -179.8(6) . . . . ?
C73 N24 C69 C70 -0.3(10) . . . . ?
C74 N25 C78 C77 -2.3(11) . . . . ?
C74 N25 C78 C79 -179.5(7) . . . . ?
C74 N25 Fe3 N22 19.0(7) . . . . ?
C74 N25 Fe3 N31 123.2(6) . . . . ?
C74 N25 Fe3 N33 -110.0(15) . . . . ?
C74 C75 C76 C77 4.3(14) . . . . ?
C75 C76 C77 C78 -3.3(15) . . . . ?
C76 C77 C78 N25 2.3(14) . . . . ?
C76 C77 C78 C79 179.3(9) . . . . ?
C77 C78 C79 N26 -178.2(9) . . . . ?
C77 C78 C79 C80 4.5(14) . . . . ?
C78 N25 C74 C63 -177.0(7) . . . . ?
C78 N25 C74 C75 3.5(11) . . . . ?
C78 N25 C74 Fe3 -146.4(9) . . . . ?
C78 N25 Fe3 N22 158.9(8) . . . . ?
C78 N25 Fe3 N31 -96.9(10) . . . . ?
C78 N25 Fe3 N33 30(2) . . . . ?
C78 C79 C80 C81 178.9(8) . . . . ?
C79 N26 C83 C82 3.7(17) . . . . ?
C79 C80 C81 C82 -1.3(15) . . . . ?
C80 C81 C82 C83 2.0(15) . . . . ?
C81 C82 C83 N26 -3.3(17) . . . . ?
C83 N26 C79 C78 179.8(9) . . . . ?
C83 N26 C79 C80 -2.8(15) . . . . ?
C91 C92 C94 N33 -149.8(8) . . . . ?
C91 C92 C94 C95 32.5(12) . . . . ?
C91 C92 C94 Fe3 -173.5(8) . . . . ?
C91 C93 C104 N35 -175.0(8) . . . . ?
C91 C93 C104 C105 3.2(13) . . . . ?
C92 N31 N32 Fe1 -168.7(5) . . . . ?
C92 N31 N32 C93 1.4(7) . . . . ?
C92 C91 C93 N32 2.2(8) . . . . ?
C92 C91 C93 C104 180.0(8) . . . . ?
C92 C94 C95 C96 179.6(8) . . . . ?
C93 C91 C92 N31 -1.3(8) . . . . ?
C93 C91 C92 C94 -177.0(7) . . . . ?
C93 C91 C92 Fe3 23(2) . . . . ?
C93 C104 C105 C106 -178.1(7) . . . . ?
C94 N33 C98 C97 -0.1(12) . . . . ?
C94 N33 C98 C99A 176.6(7) . . . . ?
C94 N33 Fe3 N22 126.6(7) . . . . ?
C94 N33 Fe3 N25 -105.6(15) . . . . ?
C94 N33 Fe3 N31 21.5(7) . . . . ?
C94 C95 C96 C97 -3.2(14) . . . . ?
C95 C96 C97 C98 2.7(14) . . . . ?
C96 C97 C98 N33 -1.0(14) . . . . ?
C96 C97 C98 C99A -177.4(9) . . . . ?
C97 C98 C99A N34A 158.9(9) . . . . ?
C97 C98 C99A C10B -18.1(13) . . . . ?
C98 N33 C94 C92 -178.1(6) . . . . ?
C98 N33 C94 C95 -0.6(12) . . . . ?
C98 N33 C94 Fe3 -146.0(9) . . . . ?
C98 N33 Fe3 N22 -95.0(10) . . . . ?
C98 N33 Fe3 N25 32.8(19) . . . . ?
C98 N33 Fe3 N31 159.9(7) . . . . ?
C98 C99A N34A C0AA 179.4(10) . . . . ?
C98 C99A C10B C11A 179.2(10) . . . . ?
C99A N34A C0AA C12A 3(2) . . . . ?
C11A C12A C0AA N34A -1(2) . . . . ?
C12A C11A C10B C99A 0(2) . . . . ?
N34A C99A C10B C11A 2.0(17) . . . . ?
C10B C99A N34A C0AA -3.5(17) . . . . ?
C10B C11A C12A C0AA -1(2) . . . . ?
C104 N35 C108 C107 2.0(10) . . . . ?
C104 N35 C108 C109 -177.0(6) . . . . ?
C104 C105 C106 C107 1.3(12) . . . . ?
C105 C106 C107 C108 -0.7(12) . . . . ?
C106 C107 C108 N35 -1.0(11) . . . . ?
C106 C107 C108 C109 177.8(8) . . . . ?
C107 C108 C109 N36 -174.0(8) . . . . ?
C107 C108 C109 C110 5.4(13) . . . . ?
C108 N35 C104 C93 176.8(6) . . . . ?
C108 N35 C104 C105 -1.4(10) . . . . ?
C108 C109 C110 C111 -179.1(8) . . . . ?
C109 N36 C113 C112 0.8(12) . . . . ?
C109 C110 C111 C112 -0.2(14) . . . . ?
C110 C111 C112 C113 0.4(15) . . . . ?
C111 C112 C113 N36 -0.7(14) . . . . ?
C113 N36 C109 C108 178.8(7) . . . . ?
C113 N36 C109 C110 -0.5(11) . . . . ?
Fe3 N22 C63 C61 164.0(7) . . . . ?
Fe3 N22 C63 C74 -13.0(8) . . . . ?
Fe3 N25 C74 C63 -30.6(9) . . . . ?
Fe3 N25 C74 C75 149.9(8) . . . . ?
Fe3 N25 C78 C77 -136.1(10) . . . . ?
Fe3 N25 C78 C79 46.6(12) . . . . ?
Fe3 N31 N32 Fe1 34.0(18) . . . . ?
Fe3 N31 N32 C93 -155.9(14) . . . . ?
Fe3 N31 C92 C91 170.9(6) . . . . ?
Fe3 N31 C92 C94 -13.0(8) . . . . ?
Fe3 N33 C94 C92 -32.0(8) . . . . ?
Fe3 N33 C94 C95 145.4(9) . . . . ?
Fe3 N33 C98 C97 -133.0(10) . . . . ?
Fe3 N33 C98 C99A 43.7(12) . . . . ?
Fe3 C63 C74 N25 22.7(6) . . . . ?
Fe3 C63 C74 C75 -157.8(8) . . . . ?
Fe3 C74 C75 C76 54(2) . . . . ?
Fe3 C92 C94 N33 23.6(6) . . . . ?
Fe3 C92 C94 C95 -154.0(9) . . . . ?
Fe3 C94 C95 C96 64.8(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_2017_Fe3_390nm_1_5mj_-1ns
_database_code_depnum_ccdc_archive 'CCDC 1942304'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_-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_1_5mj_-1ns 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.294 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_-1ns 
;
PROBLEM: FCF-based   Twin Law ( 0 1-1)[ 1 4-1] Est.d BASF       0.89 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT094_TR_2017_Fe3_390nm_1_5mj_-1ns 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.38 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT243_TR_2017_Fe3_390nm_1_5mj_-1ns 
;
PROBLEM: High   'Solvent' Ueq as Compared to Neighbors of       C047 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_-1ns 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C03N Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_-1ns 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.143 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_-1ns 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00665 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_-1ns 
;
PROBLEM: Large K Value in the Analysis of Variance ......    204.559 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 04:56 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 Fe2.92 N28'
_chemical_formula_weight         2178.19
_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   0.801
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    0.827
_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    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2220
_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  0.2944
_diffrn_reflns_av_unetI/netI     0.4556
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            192449
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.483
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.863
_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                9868
_reflns_number_total             17978
_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         1.306
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0046(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   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2363
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      0.976
_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)+(0.1350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2198
_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(0.92)
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 0.66589(4) 0.58182(4) 0.85163(2) 0.04959(19) Uani 1 1 d . . . . .
Fe02 Fe 0.75316(5) 0.42061(4) 0.62472(2) 0.05254(19) Uani 1 1 d . . . . .
Fe03 Fe 0.90285(5) 0.69640(4) 0.73362(3) 0.04832(19) Uani 0.92 1 d . . P . .
F004 F 0.8655(2) 0.95084(19) 0.56811(10) 0.0690(7) Uani 1 1 d . . . . .
F005 F 0.8312(2) 0.97474(19) 0.47685(10) 0.0700(7) Uani 1 1 d . . . . .
F006 F 0.3845(2) 0.7320(2) 0.63923(12) 0.0801(8) Uani 1 1 d . . . . .
F007 F 0.2796(2) 0.6999(2) 0.55843(11) 0.0848(9) Uani 1 1 d . . . . .
F008 F 0.7067(2) 0.8879(2) 0.52389(12) 0.0799(8) Uani 1 1 d . . . . .
F009 F 0.8329(2) 0.1072(2) 0.84697(13) 0.0908(10) Uani 1 1 d . . . . .
F00A F 0.8287(3) 0.8244(2) 0.50392(13) 0.0906(10) Uani 1 1 d . . . . .
F00B F 0.4093(2) 0.6392(3) 0.56712(13) 0.0908(9) Uani 1 1 d . . . . .
N00C N 0.6634(2) 0.4674(2) 0.88877(13) 0.0480(8) Uani 1 1 d . . . . .
F00D F 1.4257(3) 0.8245(3) 0.87038(14) 0.0956(10) Uani 1 1 d . . . . .
F00E F 0.9453(3) 0.1099(3) 0.92091(13) 0.0998(11) Uani 1 1 d . . . . .
F00F F 1.2714(2) 0.7655(2) 0.90024(17) 0.0968(10) Uani 1 1 d . . . . .
F00G F 0.8038(3) 0.1527(2) 0.93199(15) 0.0977(10) Uani 1 1 d . . . . .
F00H F 0.9286(2) 0.2497(2) 0.89103(15) 0.0918(9) Uani 1 1 d . . . . .
F00I F 0.2835(2) 0.5826(2) 0.61748(14) 0.0885(9) Uani 1 1 d . . . . .
F00J F 1.3448(2) 0.9270(2) 0.90011(15) 0.0893(9) Uani 1 1 d . . . . .
N00K N 0.5415(3) 0.5638(2) 0.88934(13) 0.0504(8) Uani 1 1 d . . . . .
N00L N 0.7253(3) 0.5429(2) 0.64664(13) 0.0511(8) Uani 1 1 d . . . . .
N00M N 0.8297(3) 0.4926(3) 0.56744(15) 0.0572(9) Uani 1 1 d . . . . .
N00N N 0.6587(3) 0.6973(2) 0.81854(14) 0.0510(8) Uani 1 1 d . . . . .
N00O N 1.0319(3) 0.6493(2) 0.74625(15) 0.0546(9) Uani 1 1 d . . . . .
N00P N 0.5764(2) 0.5261(2) 0.78268(13) 0.0475(8) Uani 1 1 d . . . . .
N00Q N 0.8353(3) 0.8071(3) 0.72198(16) 0.0597(9) Uani 1 1 d . . . . .
N00R N 0.4369(3) 0.2845(2) 0.67583(14) 0.0536(8) Uani 1 1 d . . . . .
N00S N 0.7898(3) 0.5579(2) 0.82790(13) 0.0513(8) Uani 1 1 d . . . . .
N00T N 0.6429(3) 0.3145(2) 0.72023(14) 0.0541(9) Uani 1 1 d . . . . .
H00T H 0.581324 0.314413 0.708637 0.065 Uiso 1 1 calc R . . . .
N00U N 0.8853(3) 0.4356(3) 0.65810(15) 0.0574(9) Uani 1 1 d . . . . .
N00V N 0.5264(2) 0.4394(2) 0.75810(13) 0.0496(8) Uani 1 1 d . . . . .
H00V H 0.533645 0.384479 0.769389 0.060 Uiso 1 1 calc R . . . .
N00W N 0.7768(3) 0.6304(2) 0.67193(13) 0.0530(8) Uani 1 1 d . . . . .
N00X N 0.7555(3) 0.6787(2) 0.90848(14) 0.0512(8) Uani 1 1 d . . . . .
N00Y N 0.7340(3) 0.2899(3) 0.58820(14) 0.0582(9) Uani 1 1 d . . . . .
N00Z N 0.7239(3) 0.3578(2) 0.69448(14) 0.0524(8) Uani 1 1 d . . . . .
N010 N 0.5131(3) 0.2550(2) 0.80326(14) 0.0534(8) Uani 1 1 d . . . . .
N011 N 0.8704(3) 0.6031(2) 0.80072(13) 0.0515(8) Uani 1 1 d . . . . .
N012 N 0.6210(3) 0.3946(3) 0.58713(14) 0.0551(9) Uani 1 1 d . . . . .
N013 N 1.0015(3) 0.7573(3) 0.66676(16) 0.0602(9) Uani 1 1 d . . . . .
N014 N 0.9935(3) 0.8249(3) 0.79546(17) 0.0609(10) Uani 1 1 d . . . . .
N015 N 1.1156(3) 0.4894(3) 0.96002(17) 0.0682(10) Uani 1 1 d . . . . .
N016 N 0.5072(3) 0.1309(3) 0.67590(16) 0.0634(10) Uani 1 1 d . . . . .
F017 F 1.4070(3) 0.8404(3) 0.96035(14) 0.1043(11) Uani 1 1 d . . . . .
C018 C 0.5915(3) 0.2208(3) 0.80038(16) 0.0521(10) Uani 1 1 d . . . . .
C019 C 0.4814(3) 0.6228(3) 0.88814(17) 0.0521(10) Uani 1 1 d . . . . .
H019 H 0.501619 0.682825 0.871191 0.063 Uiso 1 1 calc R . . . .
C01A C 0.5450(3) 0.5911(3) 0.75253(16) 0.0505(10) Uani 1 1 d . . . . .
C01B C 0.5920(3) 0.6911(3) 0.77299(16) 0.0516(10) Uani 1 1 d . . . . .
C01C C 0.5843(3) 0.4246(3) 0.91761(17) 0.0524(10) Uani 1 1 d . . . . .
C01D C 0.8171(3) 0.4876(3) 0.85638(16) 0.0514(10) Uani 1 1 d . . . . .
C01E C 0.7402(3) 0.4294(3) 0.88880(16) 0.0511(10) Uani 1 1 d . . . . .
C01F C 0.6390(3) 0.5527(3) 0.61751(17) 0.0520(10) Uani 1 1 d . . . . .
C01G C 0.7077(3) 0.7836(3) 0.84609(17) 0.0547(10) Uani 1 1 d . . . . .
C01H C 0.3777(3) 0.2027(3) 0.64707(17) 0.0539(10) Uani 1 1 d . . . . .
N01I N 0.3590(3) 0.3280(3) 0.80974(17) 0.0679(10) Uani 1 1 d . . . . .
C01J C 0.5129(3) 0.4802(3) 0.91614(16) 0.0513(10) Uani 1 1 d . . . . .
C01K C 0.3998(3) 0.3602(3) 0.67905(16) 0.0511(10) Uani 1 1 d . . . . .
C01L C 1.1018(3) 0.5632(4) 0.96255(19) 0.0618(11) Uani 1 1 d . . . . .
C01M C 0.4623(3) 0.4467(3) 0.71306(17) 0.0540(10) Uani 1 1 d . . . . .
C01N C 0.5710(3) 0.7730(3) 0.75342(18) 0.0542(10) Uani 1 1 d . . . . .
H01N H 0.523319 0.768473 0.721906 0.065 Uiso 1 1 calc R . . . .
C01O C 0.4225(3) 0.4522(3) 0.93957(17) 0.0564(11) Uani 1 1 d . . . . .
H01O H 0.403656 0.393299 0.957788 0.068 Uiso 1 1 calc R . . . .
C01P C 0.4716(3) 0.5425(3) 0.70844(17) 0.0536(10) Uani 1 1 d . . . . .
H01P H 0.436409 0.570428 0.681491 0.064 Uiso 1 1 calc R . . . .
C01Q C 0.7613(3) 0.7924(3) 0.67966(18) 0.0562(11) Uani 1 1 d . . . . .
C01R C 0.5822(3) 0.3427(3) 0.94491(16) 0.0528(10) Uani 1 1 d . . . . .
H01R H 0.527129 0.312642 0.964518 0.063 Uiso 1 1 calc R . . . .
C01S C 0.5744(3) 0.3070(3) 0.55976(17) 0.0586(11) Uani 1 1 d . . . . .
C01T C 0.4216(3) 0.1196(3) 0.64368(17) 0.0532(10) Uani 1 1 d . . . . .
C01U C 0.6916(3) 0.8687(3) 0.82746(18) 0.0564(11) Uani 1 1 d . . . . .
H01U H 0.727511 0.929608 0.845946 0.068 Uiso 1 1 calc R . . . .
C01V C 0.3928(3) 0.5967(3) 0.91090(18) 0.0582(11) Uani 1 1 d . . . . .
H01V H 0.352365 0.638802 0.909349 0.070 Uiso 1 1 calc R . . . .
C01W C 0.7234(3) 0.6936(3) 0.65755(17) 0.0541(10) Uani 1 1 d . . . . .
C01X C 0.8030(3) 0.3432(3) 0.72610(18) 0.0550(10) Uani 1 1 d . . . . .
C01Y C 0.7694(3) 0.7726(3) 0.89561(17) 0.0539(10) Uani 1 1 d . . . . .
C01Z C 0.7414(3) 0.3475(3) 0.91556(17) 0.0532(10) Uani 1 1 d . . . . .
H01Z H 0.795896 0.321855 0.914643 0.064 Uiso 1 1 calc R . . . .
C020 C 0.3750(3) 0.0367(3) 0.60926(18) 0.0599(11) Uani 1 1 d . . . . .
H020 H 0.314163 0.030610 0.586179 0.072 Uiso 1 1 calc R . . . .
C021 C 0.8980(3) 0.3884(3) 0.70511(18) 0.0571(11) Uani 1 1 d . . . . .
C022 C 0.6612(3) 0.3035(3) 0.94385(17) 0.0558(10) Uani 1 1 d . . . . .
H022 H 0.659791 0.246448 0.962584 0.067 Uiso 1 1 calc R . . . .
C023 C 1.1139(3) 0.6910(3) 0.72046(18) 0.0555(10) Uani 1 1 d . . . . .
C024 C 0.6360(3) 0.6465(3) 0.62305(18) 0.0565(11) Uani 1 1 d . . . . .
H024 H 0.585903 0.672694 0.607004 0.068 Uiso 1 1 calc R . . . .
C025 C 0.2827(3) 0.1943(3) 0.62161(18) 0.0568(11) Uani 1 1 d . . . . .
H025 H 0.242853 0.135513 0.602048 0.068 Uiso 1 1 calc R . . . .
C026 C 0.4373(3) 0.2061(3) 0.83183(17) 0.0552(10) Uani 1 1 d . . . . .
C027 C 0.4189(3) -0.0368(3) 0.60931(18) 0.0593(11) Uani 1 1 d . . . . .
H027 H 0.388238 -0.094171 0.586317 0.071 Uiso 1 1 calc R . . . .
C028 C 0.6676(3) 0.2707(3) 0.76647(17) 0.0520(10) Uani 1 1 d . . . . .
C029 C 0.3504(3) 0.2442(3) 0.83278(18) 0.0570(11) Uani 1 1 d . . . . .
C02A C 0.6224(3) 0.8621(3) 0.78163(18) 0.0582(11) Uani 1 1 d . . . . .
H02A H 0.609500 0.919159 0.769034 0.070 Uiso 1 1 calc R . . . .
C02B C 0.9133(3) 0.4878(3) 0.84971(16) 0.0522(10) Uani 1 1 d . . . . .
H02B H 0.949664 0.447596 0.865837 0.063 Uiso 1 1 calc R . . . .
C02C C 0.4295(4) 0.3564(4) 0.53355(18) 0.0661(13) Uani 1 1 d . . . . .
H02C H 0.362481 0.342369 0.516099 0.079 Uiso 1 1 calc R . . . .
C02D C 0.8741(3) 0.7357(4) 0.99002(19) 0.0620(11) Uani 1 1 d . . . . .
H02D H 0.907635 0.721155 1.023153 0.074 Uiso 1 1 calc R . . . .
C02E C 1.0386(3) 0.5966(3) 0.79047(17) 0.0551(10) Uani 1 1 d . . . . .
C02F C 0.5742(3) 0.4645(3) 0.58700(17) 0.0567(11) Uani 1 1 d . . . . .
C02G C 0.8061(3) 0.6616(3) 0.95532(18) 0.0573(11) Uani 1 1 d . . . . .
H02G H 0.795138 0.596541 0.965127 0.069 Uiso 1 1 calc R . . . .
C02H C 0.4791(3) 0.4482(3) 0.55985(17) 0.0584(11) Uani 1 1 d . . . . .
H02H H 0.447729 0.497778 0.558903 0.070 Uiso 1 1 calc R . . . .
C02I C 0.3057(3) 0.3578(3) 0.65363(18) 0.0605(11) Uani 1 1 d . . . . .
H02I H 0.282769 0.412788 0.655824 0.073 Uiso 1 1 calc R . . . .
C02J C 0.8394(3) 0.8491(3) 0.92888(18) 0.0583(11) Uani 1 1 d . . . . .
H02J H 0.850270 0.914014 0.918861 0.070 Uiso 1 1 calc R . . . .
C02K C 0.6407(4) 0.2457(3) 0.56176(17) 0.0567(11) Uani 1 1 d . . . . .
C02L C 0.9321(4) 0.5222(3) 0.58106(19) 0.0607(11) Uani 1 1 d . . . . .
C02M C 0.9441(3) 0.5604(3) 0.81393(17) 0.0537(10) Uani 1 1 d . . . . .
C02N C 1.1641(4) 0.7836(3) 0.63649(18) 0.0600(11) Uani 1 1 d . . . . .
H02N H 1.229365 0.776520 0.642321 0.072 Uiso 1 1 calc R . . . .
C02O C 0.8921(3) 0.8299(3) 0.9758(2) 0.0613(11) Uani 1 1 d . . . . .
H02O H 0.940288 0.881073 0.998083 0.074 Uiso 1 1 calc R . . . .
C02P C 0.3612(3) 0.5101(3) 0.93611(18) 0.0595(11) Uani 1 1 d . . . . .
H02P H 0.298531 0.491086 0.950694 0.071 Uiso 1 1 calc R . . . .
C02Q C 0.9603(3) 0.9031(3) 0.7927(2) 0.0604(11) Uani 1 1 d . . . . .
C02R C 0.9642(3) 0.4808(3) 0.63131(19) 0.0617(11) Uani 1 1 d . . . . .
C02S C 0.6016(4) 0.1401(3) 0.82788(18) 0.0621(11) Uani 1 1 d . . . . .
H02S H 0.658834 0.118955 0.825849 0.075 Uiso 1 1 calc R . . . .
C02T C 0.4780(4) 0.2862(4) 0.53296(17) 0.0628(12) Uani 1 1 d . . . . .
H02T H 0.445235 0.224666 0.514376 0.075 Uiso 1 1 calc R . . . .
C02U C 0.7322(4) 0.8706(3) 0.65911(19) 0.0610(11) Uani 1 1 d . . . . .
H02U H 0.681619 0.860676 0.628403 0.073 Uiso 1 1 calc R . . . .
C02V C 1.0944(3) 0.7468(3) 0.67350(19) 0.0563(10) Uani 1 1 d . . . . .
C02W C 0.9961(3) 0.9809(3) 0.8319(2) 0.0656(12) Uani 1 1 d . . . . .
H02W H 0.970581 1.034466 0.829324 0.079 Uiso 1 1 calc R . . . .
C02X C 0.7927(4) 0.5239(3) 0.52028(18) 0.0625(12) Uani 1 1 d . . . . .
H02X H 0.722062 0.502102 0.509848 0.075 Uiso 1 1 calc R . . . .
C02Y C 0.6118(4) 0.1515(3) 0.53890(19) 0.0652(12) Uani 1 1 d . . . . .
H02Y H 0.544934 0.122017 0.521853 0.078 Uiso 1 1 calc R . . . .
C02Z C 1.2060(3) 0.6785(3) 0.73898(19) 0.0630(12) Uani 1 1 d . . . . .
H02Z H 1.263123 0.706536 0.720448 0.076 Uiso 1 1 calc R . . . .
C030 C 1.1300(3) 0.5835(3) 0.81109(18) 0.0606(11) Uani 1 1 d . . . . .
H030 H 1.134971 0.547097 0.842637 0.073 Uiso 1 1 calc R . . . .
C031 C 0.7715(3) 0.2890(3) 0.77105(16) 0.0550(10) Uani 1 1 d . . . . .
H031 H 0.812294 0.268814 0.798957 0.066 Uiso 1 1 calc R . . . .
C032 C 0.8801(3) 0.8978(3) 0.74699(19) 0.0587(11) Uani 1 1 d . . . . .
C033 C 1.2138(4) 0.6256(3) 0.78396(19) 0.0633(12) Uani 1 1 d . . . . .
H033 H 1.276755 0.617301 0.796884 0.076 Uiso 1 1 calc R . . . .
C034 C 0.8004(4) 0.2385(3) 0.59052(18) 0.0588(11) Uani 1 1 d . . . . .
H034 H 0.866302 0.267872 0.608854 0.071 Uiso 1 1 calc R . . . .
C035 C 0.5253(4) 0.0921(3) 0.85821(19) 0.0631(12) Uani 1 1 d . . . . .
H035 H 0.530058 0.037953 0.878283 0.076 Uiso 1 1 calc R . . . .
C036 C 0.8510(4) 0.9773(3) 0.7285(2) 0.0635(12) Uani 1 1 d . . . . .
H036 H 0.881055 1.039967 0.746149 0.076 Uiso 1 1 calc R . . . .
C037 C 0.2462(3) 0.2725(3) 0.62490(18) 0.0613(11) Uani 1 1 d . . . . .
H037 H 0.180829 0.267868 0.607639 0.074 Uiso 1 1 calc R . . . .
N038 N 0.6363(3) 0.7822(3) 1.0033(2) 0.0849(13) Uani 1 1 d . . . . .
C039 C 0.7776(4) 0.9618(3) 0.6839(2) 0.0661(12) Uani 1 1 d . . . . .
H039 H 0.758043 1.014894 0.670144 0.079 Uiso 1 1 calc R . . . .
C03A C 0.7763(4) 0.1456(3) 0.5675(2) 0.0701(13) Uani 1 1 d . . . . .
H03A H 0.825307 0.112395 0.569671 0.084 Uiso 1 1 calc R . . . .
C03B C 0.9933(4) 0.3837(4) 0.7252(2) 0.0669(12) Uani 1 1 d . . . . .
H03B H 1.002404 0.349800 0.757310 0.080 Uiso 1 1 calc R . . . .
C03C C 1.0690(4) 0.9796(3) 0.8748(2) 0.0690(13) Uani 1 1 d . . . . .
H03C H 1.094117 1.032154 0.901848 0.083 Uiso 1 1 calc R . . . .
C03D C 1.1371(3) 0.8306(3) 0.5910(2) 0.0622(12) Uani 1 1 d . . . . .
H03D H 1.184203 0.856353 0.565794 0.075 Uiso 1 1 calc R . . . .
C03E C 1.1046(4) 0.9010(4) 0.8776(2) 0.0700(13) Uani 1 1 d . . . . .
H03E H 1.154743 0.897623 0.906236 0.084 Uiso 1 1 calc R . . . .
C03F C 0.4421(4) 0.1240(3) 0.85881(19) 0.0643(12) Uani 1 1 d . . . . .
H03F H 0.387822 0.089532 0.877842 0.077 Uiso 1 1 calc R . . . .
C03G C 1.0637(4) 0.8260(3) 0.8362(2) 0.0650(12) Uani 1 1 d . . . . .
H03G H 1.088520 0.771907 0.837778 0.078 Uiso 1 1 calc R . . . .
C03H C 1.0832(4) 0.6555(4) 0.9650(2) 0.0723(13) Uani 1 1 d . . . . .
H03H H 1.027318 0.654530 0.936919 0.108 Uiso 1 1 calc GR . . . .
H03N H 1.143679 0.706614 0.957841 0.108 Uiso 1 1 calc GR . . . .
H03V H 1.065909 0.667958 1.001795 0.108 Uiso 1 1 calc GR . . . .
C03I C 0.5064(4) -0.0263(3) 0.6425(2) 0.0670(12) Uani 1 1 d . . . . .
H03I H 0.537021 -0.076441 0.643397 0.080 Uiso 1 1 calc R . . . .
C03J C 0.9948(4) 0.5838(3) 0.5481(2) 0.0689(13) Uani 1 1 d . . . . .
H03J H 1.065585 0.602762 0.557980 0.083 Uiso 1 1 calc R . . . .
C03K C 1.0734(4) 0.4291(4) 0.6977(2) 0.0682(13) Uani 1 1 d . . . . .
H03K H 1.138614 0.426722 0.710943 0.082 Uiso 1 1 calc R . . . .
C03L C 0.6808(4) 0.1010(4) 0.5411(2) 0.0721(14) Uani 1 1 d . . . . .
H03L H 0.663020 0.037002 0.524860 0.087 Uiso 1 1 calc R . . . .
C03M C 0.1977(3) 0.3254(4) 0.8346(2) 0.0666(12) Uani 1 1 d . . . . .
H03M H 0.145307 0.354253 0.833919 0.080 Uiso 1 1 calc R . . . .
C03N C 0.6376(4) 0.8569(4) 0.9917(2) 0.0694(13) Uani 1 1 d . . . . .
C03O C 0.9764(4) 0.8005(4) 0.6219(2) 0.0713(14) Uani 1 1 d . . . . .
H03O H 0.910077 0.804986 0.616119 0.086 Uiso 1 1 calc R . . . .
C03P C 0.9563(4) 0.6174(4) 0.5020(2) 0.0766(15) Uani 1 1 d . . . . .
H03P H 0.999107 0.661655 0.480375 0.092 Uiso 1 1 calc R . . . .
C03Q C 0.2837(4) 0.3678(4) 0.8112(2) 0.0762(14) Uani 1 1 d . . . . .
H03Q H 0.290831 0.428215 0.795232 0.091 Uiso 1 1 calc R . . . .
C03R C 0.8513(4) 0.5850(4) 0.4870(2) 0.0716(13) Uani 1 1 d . . . . .
H03R H 0.822097 0.605351 0.454264 0.086 Uiso 1 1 calc R . . . .
C03S C 0.2666(4) 0.1995(4) 0.8575(3) 0.0838(17) Uani 1 1 d . . . . .
H03S H 0.261192 0.139627 0.873894 0.101 Uiso 1 1 calc R . . . .
C03T C 1.0602(4) 0.4783(4) 0.6510(2) 0.0679(13) Uani 1 1 d . . . . .
H03T H 1.116127 0.510089 0.632356 0.082 Uiso 1 1 calc R . . . .
C03U C 0.5498(4) 0.0588(4) 0.6749(2) 0.0735(14) Uani 1 1 d . . . . .
H03U H 0.611864 0.067017 0.697260 0.088 Uiso 1 1 calc R . . . .
B03V B 0.3404(4) 0.6653(4) 0.5947(2) 0.0579(13) Uani 1 1 d . . . . .
C03W C 1.0422(4) 0.8397(4) 0.5826(2) 0.0684(13) Uani 1 1 d . . . . .
H03W H 1.021815 0.871061 0.551644 0.082 Uiso 1 1 calc R . . . .
C03X C 0.1905(4) 0.2401(4) 0.8588(3) 0.0856(16) Uani 1 1 d . . . . .
H03X H 0.133113 0.209126 0.876547 0.103 Uiso 1 1 calc R . . . .
B03Y B 0.8091(4) 0.9084(4) 0.5175(2) 0.0639(14) Uani 1 1 d . . . . .
B03Z B 0.8793(5) 0.1544(4) 0.8972(2) 0.0688(15) Uani 1 1 d . . . . .
C040 C 0.6395(5) 0.9534(4) 0.9751(3) 0.0884(17) Uani 1 1 d . . . . .
H04A H 0.600192 0.948124 0.938670 0.133 Uiso 1 1 calc GR . . . .
H04B H 0.709095 0.992771 0.973008 0.133 Uiso 1 1 calc GR . . . .
H04C H 0.610367 0.984043 1.002332 0.133 Uiso 1 1 calc GR . . . .
B041 B 1.3623(5) 0.8393(4) 0.9066(3) 0.0725(16) Uani 1 1 d . . . . .
N042 N 1.2041(7) 1.0020(9) 0.7498(4) 0.188(5) Uani 1 1 d . . . . .
C043 C 1.2675(7) 0.9704(7) 0.7529(3) 0.113(3) Uani 1 1 d . . . . .
C044 C 1.3537(7) 0.9305(6) 0.7565(3) 0.129(3) Uani 1 1 d . . . . .
H04D H 1.353683 0.896993 0.721064 0.193 Uiso 1 1 calc GR . . . .
H04E H 1.347384 0.884845 0.785911 0.193 Uiso 1 1 calc GR . . . .
H04F H 1.416707 0.983545 0.764864 0.193 Uiso 1 1 calc GR . . . .
N045 N 0.9934(6) 1.1950(6) 0.6516(6) 0.234(6) Uani 1 1 d . . . . .
C046 C 1.0546(5) 1.0508(6) 0.6490(4) 0.125(3) Uani 1 1 d . . . . .
H04G H 1.085230 1.049585 0.614731 0.187 Uiso 1 1 calc GR . . . .
H04H H 0.996928 0.992402 0.649111 0.187 Uiso 1 1 calc GR . . . .
H04I H 1.104231 1.052910 0.680898 0.187 Uiso 1 1 calc GR . . . .
C047 C 1.0223(6) 1.1328(6) 0.6521(7) 0.203(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 1.902(3) . ?
Fe01 N00K 2.011(4) . ?
Fe01 N00N 1.902(3) . ?
Fe01 N00P 1.979(3) . ?
Fe01 N00S 2.015(4) . ?
Fe01 N00X 1.986(3) . ?
Fe02 N00L 2.002(4) . ?
Fe02 N00M 1.975(4) . ?
Fe02 N00U 1.893(4) . ?
Fe02 N00Y 2.006(4) . ?
Fe02 N00Z 1.968(3) . ?
Fe02 N012 1.904(4) . ?
Fe03 N00O 2.120(4) . ?
Fe03 N00Q 2.109(4) . ?
Fe03 N00W 2.155(3) . ?
Fe03 N011 2.143(3) . ?
Fe03 N013 2.271(4) . ?
Fe03 N014 2.321(4) . ?
F004 B03Y 1.409(6) . ?
F005 B03Y 1.389(6) . ?
F006 B03V 1.392(6) . ?
F007 B03V 1.372(6) . ?
F008 B03Y 1.405(7) . ?
F009 B03Z 1.382(6) . ?
F00A B03Y 1.371(6) . ?
F00B B03V 1.371(6) . ?
N00C C01C 1.373(5) . ?
N00C C01E 1.352(5) . ?
F00D B041 1.376(7) . ?
F00E B03Z 1.368(7) . ?
F00F B041 1.388(7) . ?
F00G B03Z 1.422(7) . ?
F00H B03Z 1.367(7) . ?
F00I B03V 1.390(6) . ?
F00J B041 1.377(6) . ?
N00K C019 1.372(5) . ?
N00K C01J 1.363(5) . ?
N00L N00W 1.352(5) . ?
N00L C01F 1.385(5) . ?
N00M C02L 1.372(6) . ?
N00M C02X 1.353(6) . ?
N00N C01B 1.355(5) . ?
N00N C01G 1.353(5) . ?
N00O C023 1.356(5) . ?
N00O C02E 1.346(5) . ?
N00P N00V 1.333(5) . ?
N00P C01A 1.355(5) . ?
N00Q C01Q 1.346(6) . ?
N00Q C032 1.372(6) . ?
N00R C01H 1.353(5) . ?
N00R C01K 1.355(5) . ?
N00S N011 1.372(5) . ?
N00S C01D 1.371(5) . ?
N00T N00Z 1.351(5) . ?
N00T C028 1.369(5) . ?
N00U C021 1.369(6) . ?
N00U C02R 1.349(6) . ?
N00V C01M 1.369(5) . ?
N00W C01W 1.380(5) . ?
N00X C01Y 1.366(5) . ?
N00X C02G 1.346(5) . ?
N00Y C02K 1.355(6) . ?
N00Y C034 1.357(6) . ?
N00Z C01X 1.356(5) . ?
N010 C018 1.346(5) . ?
N010 C026 1.359(5) . ?
N011 C02M 1.373(5) . ?
N012 C01S 1.361(6) . ?
N012 C02F 1.366(6) . ?
N013 C02V 1.354(6) . ?
N013 C03O 1.338(6) . ?
N014 C02Q 1.352(6) . ?
N014 C03G 1.318(6) . ?
N015 C01L 1.146(6) . ?
N016 C01T 1.327(5) . ?
N016 C03U 1.355(6) . ?
F017 B041 1.386(7) . ?
C018 C028 1.449(6) . ?
C018 C02S 1.398(6) . ?
C019 C01V 1.369(6) . ?
C01A C01B 1.452(6) . ?
C01A C01P 1.414(6) . ?
C01B C01N 1.390(6) . ?
C01C C01J 1.465(6) . ?
C01C C01R 1.370(6) . ?
C01D C01E 1.472(6) . ?
C01D C02B 1.378(6) . ?
C01E C01Z 1.372(6) . ?
C01F C024 1.379(6) . ?
C01F C02F 1.458(6) . ?
C01G C01U 1.398(6) . ?
C01G C01Y 1.447(6) . ?
C01H C01T 1.516(6) . ?
C01H C025 1.378(6) . ?
N01I C029 1.329(6) . ?
N01I C03Q 1.353(6) . ?
C01J C01O 1.399(6) . ?
C01K C01M 1.471(6) . ?
C01K C02I 1.388(6) . ?
C01L C03H 1.441(7) . ?
C01M C01P 1.366(6) . ?
C01N C02A 1.398(6) . ?
C01O C02P 1.371(6) . ?
C01Q C01W 1.439(6) . ?
C01Q C02U 1.403(6) . ?
C01R C022 1.394(6) . ?
C01S C02K 1.468(7) . ?
C01S C02T 1.381(6) . ?
C01T C020 1.392(6) . ?
C01U C02A 1.380(6) . ?
C01V C02P 1.383(6) . ?
C01W C024 1.387(6) . ?
C01X C021 1.452(6) . ?
C01X C031 1.394(6) . ?
C01Y C02J 1.408(6) . ?
C01Z C022 1.380(6) . ?
C020 C027 1.384(6) . ?
C021 C03B 1.397(6) . ?
C023 C02V 1.465(6) . ?
C023 C02Z 1.390(6) . ?
C025 C037 1.385(6) . ?
C026 C029 1.487(6) . ?
C026 C03F 1.389(6) . ?
C027 C03I 1.362(6) . ?
C028 C031 1.394(6) . ?
C029 C03S 1.370(6) . ?
C02B C02M 1.380(6) . ?
C02C C02H 1.405(6) . ?
C02C C02T 1.387(7) . ?
C02D C02G 1.395(6) . ?
C02D C02O 1.373(6) . ?
C02E C02M 1.456(6) . ?
C02E C030 1.397(6) . ?
C02F C02H 1.375(6) . ?
C02I C037 1.389(6) . ?
C02J C02O 1.373(6) . ?
C02K C02Y 1.387(6) . ?
C02L C02R 1.462(7) . ?
C02L C03J 1.388(6) . ?
C02N C02V 1.396(6) . ?
C02N C03D 1.391(6) . ?
C02Q C02W 1.394(7) . ?
C02Q C032 1.479(6) . ?
C02R C03T 1.394(7) . ?
C02S C035 1.387(6) . ?
C02U C039 1.376(7) . ?
C02W C03C 1.386(7) . ?
C02X C03R 1.363(6) . ?
C02Y C03L 1.380(7) . ?
C02Z C033 1.365(6) . ?
C030 C033 1.395(6) . ?
C032 C036 1.404(6) . ?
C034 C03A 1.377(6) . ?
C035 C03F 1.383(6) . ?
C036 C039 1.377(7) . ?
N038 C03N 1.122(6) . ?
C03A C03L 1.379(7) . ?
C03B C03K 1.373(7) . ?
C03C C03E 1.378(7) . ?
C03D C03W 1.374(6) . ?
C03E C03G 1.405(7) . ?
C03I C03U 1.385(7) . ?
C03J C03P 1.357(7) . ?
C03K C03T 1.381(7) . ?
C03M C03Q 1.369(7) . ?
C03M C03X 1.364(7) . ?
C03N C040 1.461(7) . ?
C03O C03W 1.411(6) . ?
C03P C03R 1.410(8) . ?
C03S C03X 1.372(7) . ?
N042 C043 1.116(12) . ?
C043 C044 1.487(12) . ?
N045 C047 1.096(10) . ?
C046 C047 1.400(11) . ?

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 80.11(14) . . ?
N00C Fe01 N00P 100.73(14) . . ?
N00C Fe01 N00S 79.77(14) . . ?
N00C Fe01 N00X 98.77(14) . . ?
N00K Fe01 N00S 159.88(14) . . ?
N00N Fe01 N00C 174.58(15) . . ?
N00N Fe01 N00K 94.57(14) . . ?
N00N Fe01 N00P 79.96(14) . . ?
N00N Fe01 N00S 105.54(14) . . ?
N00N Fe01 N00X 80.56(14) . . ?
N00P Fe01 N00K 87.71(14) . . ?
N00P Fe01 N00S 96.26(14) . . ?
N00P Fe01 N00X 160.49(14) . . ?
N00X Fe01 N00K 94.93(14) . . ?
N00X Fe01 N00S 87.89(14) . . ?
N00L Fe02 N00Y 160.16(15) . . ?
N00M Fe02 N00L 87.67(14) . . ?
N00M Fe02 N00Y 94.49(14) . . ?
N00U Fe02 N00L 105.10(15) . . ?
N00U Fe02 N00M 80.63(16) . . ?
N00U Fe02 N00Y 94.69(16) . . ?
N00U Fe02 N00Z 79.78(15) . . ?
N00U Fe02 N012 174.32(16) . . ?
N00Z Fe02 N00L 95.84(14) . . ?
N00Z Fe02 N00M 160.34(15) . . ?
N00Z Fe02 N00Y 88.74(14) . . ?
N012 Fe02 N00L 80.48(15) . . ?
N012 Fe02 N00M 98.76(15) . . ?
N012 Fe02 N00Y 79.71(16) . . ?
N012 Fe02 N00Z 100.89(15) . . ?
N00O Fe03 N00W 123.57(14) . . ?
N00O Fe03 N011 77.55(13) . . ?
N00O Fe03 N013 72.45(13) . . ?
N00O Fe03 N014 85.17(14) . . ?
N00Q Fe03 N00O 151.10(14) . . ?
N00Q Fe03 N00W 77.36(14) . . ?
N00Q Fe03 N011 120.42(14) . . ?
N00Q Fe03 N013 88.94(14) . . ?
N00Q Fe03 N014 73.06(14) . . ?
N00W Fe03 N013 90.90(13) . . ?
N00W Fe03 N014 150.29(14) . . ?
N011 Fe03 N00W 102.19(13) . . ?
N011 Fe03 N013 149.67(14) . . ?
N011 Fe03 N014 90.53(13) . . ?
N013 Fe03 N014 91.26(14) . . ?
C01C N00C Fe01 119.6(3) . . ?
C01E N00C Fe01 120.9(3) . . ?
C01E N00C C01C 119.5(3) . . ?
C019 N00K Fe01 127.3(3) . . ?
C01J N00K Fe01 114.6(3) . . ?
C01J N00K C019 118.0(4) . . ?
N00W N00L Fe02 137.7(3) . . ?
N00W N00L C01F 106.9(3) . . ?
C01F N00L Fe02 113.0(3) . . ?
C02L N00M Fe02 114.5(3) . . ?
C02X N00M Fe02 127.5(3) . . ?
C02X N00M C02L 117.6(4) . . ?
C01B N00N Fe01 119.2(3) . . ?
C01G N00N Fe01 118.9(3) . . ?
C01G N00N C01B 121.0(4) . . ?
C023 N00O Fe03 120.5(3) . . ?
C02E N00O Fe03 116.5(3) . . ?
C02E N00O C023 120.8(4) . . ?
N00V N00P Fe01 138.9(3) . . ?
N00V N00P C01A 106.0(3) . . ?
C01A N00P Fe01 114.6(3) . . ?
C01Q N00Q Fe03 116.8(3) . . ?
C01Q N00Q C032 120.5(4) . . ?
C032 N00Q Fe03 120.9(3) . . ?
C01H N00R C01K 117.5(4) . . ?
N011 N00S Fe01 139.3(3) . . ?
C01D N00S Fe01 113.2(3) . . ?
C01D N00S N011 105.5(3) . . ?
N00Z N00T C028 112.1(3) . . ?
C021 N00U Fe02 118.8(3) . . ?
C02R N00U Fe02 119.5(3) . . ?
C02R N00U C021 121.1(4) . . ?
N00P N00V C01M 111.4(3) . . ?
N00L N00W Fe03 140.3(3) . . ?
N00L N00W C01W 107.7(3) . . ?
C01W N00W Fe03 111.4(3) . . ?
C01Y N00X Fe01 114.1(3) . . ?
C02G N00X Fe01 127.5(3) . . ?
C02G N00X C01Y 118.3(4) . . ?
C02K N00Y Fe02 115.1(3) . . ?
C02K N00Y C034 116.9(4) . . ?
C034 N00Y Fe02 127.7(3) . . ?
N00T N00Z Fe02 138.3(3) . . ?
N00T N00Z C01X 105.1(3) . . ?
C01X N00Z Fe02 116.2(3) . . ?
C018 N010 C026 118.6(4) . . ?
N00S N011 Fe03 138.7(3) . . ?
N00S N011 C02M 107.9(3) . . ?
C02M N011 Fe03 111.9(3) . . ?
C01S N012 Fe02 119.8(3) . . ?
C01S N012 C02F 120.5(4) . . ?
C02F N012 Fe02 119.8(3) . . ?
C02V N013 Fe03 115.4(3) . . ?
C03O N013 Fe03 126.8(3) . . ?
C03O N013 C02V 117.8(4) . . ?
C02Q N014 Fe03 114.4(3) . . ?
C03G N014 Fe03 127.8(3) . . ?
C03G N014 C02Q 117.2(4) . . ?
C01T N016 C03U 118.3(4) . . ?
N010 C018 C028 117.3(4) . . ?
N010 C018 C02S 123.2(4) . . ?
C02S C018 C028 119.5(4) . . ?
C01V C019 N00K 121.3(4) . . ?
N00P C01A C01B 114.2(4) . . ?
N00P C01A C01P 110.0(4) . . ?
C01P C01A C01B 135.7(4) . . ?
N00N C01B C01A 111.0(3) . . ?
N00N C01B C01N 121.0(4) . . ?
C01N C01B C01A 127.8(4) . . ?
N00C C01C C01J 111.3(3) . . ?
C01R C01C N00C 120.1(4) . . ?
C01R C01C C01J 128.5(4) . . ?
N00S C01D C01E 114.5(4) . . ?
N00S C01D C02B 112.5(3) . . ?
C02B C01D C01E 133.0(4) . . ?
N00C C01E C01D 110.2(4) . . ?
N00C C01E C01Z 122.5(4) . . ?
C01Z C01E C01D 127.3(4) . . ?
N00L C01F C02F 114.4(4) . . ?
C024 C01F N00L 111.1(4) . . ?
C024 C01F C02F 134.5(4) . . ?
N00N C01G C01U 120.4(4) . . ?
N00N C01G C01Y 111.8(4) . . ?
C01U C01G C01Y 127.7(4) . . ?
N00R C01H C01T 116.3(4) . . ?
N00R C01H C025 122.6(4) . . ?
C025 C01H C01T 121.0(4) . . ?
C029 N01I C03Q 118.7(4) . . ?
N00K C01J C01C 114.0(4) . . ?
N00K C01J C01O 121.6(4) . . ?
C01O C01J C01C 124.4(4) . . ?
N00R C01K C01M 117.1(4) . . ?
N00R C01K C02I 123.2(4) . . ?
C02I C01K C01M 119.7(4) . . ?
N015 C01L C03H 179.1(6) . . ?
N00V C01M C01K 121.1(4) . . ?
C01P C01M N00V 107.6(4) . . ?
C01P C01M C01K 131.3(4) . . ?
C01B C01N C02A 117.9(4) . . ?
C02P C01O C01J 119.7(4) . . ?
C01M C01P C01A 105.0(4) . . ?
N00Q C01Q C01W 113.5(4) . . ?
N00Q C01Q C02U 120.3(4) . . ?
C02U C01Q C01W 126.1(4) . . ?
C01C C01R C022 119.8(4) . . ?
N012 C01S C02K 111.4(4) . . ?
N012 C01S C02T 120.6(5) . . ?
C02T C01S C02K 127.9(4) . . ?
N016 C01T C01H 115.6(4) . . ?
N016 C01T C020 122.2(4) . . ?
C020 C01T C01H 122.2(4) . . ?
C02A C01U C01G 118.5(4) . . ?
C019 C01V C02P 120.9(4) . . ?
N00W C01W C01Q 119.2(4) . . ?
N00W C01W C024 110.5(4) . . ?
C024 C01W C01Q 130.3(4) . . ?
N00Z C01X C021 112.5(4) . . ?
N00Z C01X C031 111.0(4) . . ?
C031 C01X C021 136.5(4) . . ?
N00X C01Y C01G 114.1(4) . . ?
N00X C01Y C02J 120.6(4) . . ?
C02J C01Y C01G 125.3(4) . . ?
C01E C01Z C022 118.2(4) . . ?
C027 C020 C01T 118.7(4) . . ?
N00U C021 C01X 111.7(4) . . ?
N00U C021 C03B 120.2(4) . . ?
C03B C021 C01X 128.0(4) . . ?
C01Z C022 C01R 119.9(4) . . ?
N00O C023 C02V 114.1(4) . . ?
N00O C023 C02Z 120.2(4) . . ?
C02Z C023 C02V 125.7(4) . . ?
C01F C024 C01W 103.7(4) . . ?
C01H C025 C037 119.2(4) . . ?
N010 C026 C029 117.2(4) . . ?
N010 C026 C03F 120.6(4) . . ?
C03F C026 C029 122.2(4) . . ?
C03I C027 C020 119.7(4) . . ?
N00T C028 C018 120.8(4) . . ?
N00T C028 C031 106.2(4) . . ?
C031 C028 C018 133.0(4) . . ?
N01I C029 C026 116.3(4) . . ?
N01I C029 C03S 120.2(4) . . ?
C03S C029 C026 123.5(4) . . ?
C01U C02A C01N 121.1(4) . . ?
C01D C02B C02M 103.2(4) . . ?
C02T C02C C02H 120.3(5) . . ?
C02O C02D C02G 119.3(4) . . ?
N00O C02E C02M 113.1(4) . . ?
N00O C02E C030 121.0(4) . . ?
C030 C02E C02M 125.9(4) . . ?
N012 C02F C01F 110.9(4) . . ?
N012 C02F C02H 121.2(4) . . ?
C02H C02F C01F 128.0(4) . . ?
N00X C02G C02D 122.5(4) . . ?
C02F C02H C02C 118.3(5) . . ?
C01K C02I C037 118.0(4) . . ?
C02O C02J C01Y 120.1(4) . . ?
N00Y C02K C01S 113.5(4) . . ?
N00Y C02K C02Y 122.6(5) . . ?
C02Y C02K C01S 123.9(4) . . ?
N00M C02L C02R 113.1(4) . . ?
N00M C02L C03J 120.9(5) . . ?
C03J C02L C02R 126.1(5) . . ?
N011 C02M C02B 110.8(4) . . ?
N011 C02M C02E 118.6(4) . . ?
C02B C02M C02E 130.6(4) . . ?
C03D C02N C02V 119.5(4) . . ?
C02D C02O C02J 119.0(4) . . ?
C01O C02P C01V 118.4(4) . . ?
N014 C02Q C02W 122.0(4) . . ?
N014 C02Q C032 115.3(4) . . ?
C02W C02Q C032 122.6(4) . . ?
N00U C02R C02L 111.4(4) . . ?
N00U C02R C03T 119.8(5) . . ?
C03T C02R C02L 128.6(4) . . ?
C035 C02S C018 117.8(5) . . ?
C01S C02T C02C 119.1(4) . . ?
C039 C02U C01Q 119.3(5) . . ?
N013 C02V C023 115.1(4) . . ?
N013 C02V C02N 121.5(4) . . ?
C02N C02V C023 123.3(4) . . ?
C03C C02W C02Q 119.6(4) . . ?
N00M C02X C03R 123.5(5) . . ?
C03L C02Y C02K 119.5(5) . . ?
C033 C02Z C023 119.6(4) . . ?
C033 C030 C02E 118.0(4) . . ?
C028 C031 C01X 105.6(4) . . ?
N00Q C032 C02Q 114.5(4) . . ?
N00Q C032 C036 120.7(4) . . ?
C036 C032 C02Q 124.7(4) . . ?
C02Z C033 C030 120.5(4) . . ?
N00Y C034 C03A 122.8(5) . . ?
C03F C035 C02S 119.1(4) . . ?
C039 C036 C032 118.2(5) . . ?
C025 C037 C02I 119.5(4) . . ?
C02U C039 C036 121.0(4) . . ?
C034 C03A C03L 119.7(5) . . ?
C03K C03B C021 118.6(5) . . ?
C03E C03C C02W 118.9(5) . . ?
C03W C03D C02N 119.9(4) . . ?
C03C C03E C03G 117.3(5) . . ?
C035 C03F C026 120.5(4) . . ?
N014 C03G C03E 124.9(5) . . ?
C027 C03I C03U 118.6(5) . . ?
C03P C03J C02L 120.8(5) . . ?
C03B C03K C03T 120.8(5) . . ?
C03A C03L C02Y 118.4(5) . . ?
C03X C03M C03Q 117.3(5) . . ?
N038 C03N C040 178.6(6) . . ?
N013 C03O C03W 124.2(5) . . ?
C03J C03P C03R 118.5(5) . . ?
N01I C03Q C03M 123.5(5) . . ?
C02X C03R C03P 118.6(5) . . ?
C029 C03S C03X 120.8(5) . . ?
C03K C03T C02R 119.5(5) . . ?
N016 C03U C03I 122.5(5) . . ?
F007 B03V F006 110.8(4) . . ?
F007 B03V F00I 110.0(4) . . ?
F00B B03V F006 113.1(4) . . ?
F00B B03V F007 109.9(4) . . ?
F00B B03V F00I 107.2(4) . . ?
F00I B03V F006 105.7(4) . . ?
C03D C03W C03O 117.0(5) . . ?
C03M C03X C03S 119.5(5) . . ?
F005 B03Y F004 109.0(4) . . ?
F005 B03Y F008 108.2(4) . . ?
F008 B03Y F004 108.0(4) . . ?
F00A B03Y F004 110.2(4) . . ?
F00A B03Y F005 111.8(5) . . ?
F00A B03Y F008 109.6(4) . . ?
F009 B03Z F00G 108.3(5) . . ?
F00E B03Z F009 110.1(4) . . ?
F00E B03Z F00G 110.7(5) . . ?
F00H B03Z F009 111.1(5) . . ?
F00H B03Z F00E 109.9(5) . . ?
F00H B03Z F00G 106.6(4) . . ?
F00D B041 F00F 111.4(5) . . ?
F00D B041 F00J 111.5(4) . . ?
F00D B041 F017 108.9(5) . . ?
F00J B041 F00F 109.5(5) . . ?
F00J B041 F017 107.5(5) . . ?
F017 B041 F00F 107.9(5) . . ?
N042 C043 C044 178.5(11) . . ?
N045 C047 C046 175.7(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_1_5mj_600ps
_database_code_depnum_ccdc_archive 'CCDC 1942305'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_600ps 
;
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_1_5mj_600ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.292 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.83 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT094_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.05 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C03N Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.145 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00671 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    231.115 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT918_TR_2017_Fe3_390nm_1_5mj_600ps 
;
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 04:56 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 Fe2.92 N28'
_chemical_formula_weight         2178.19
_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   0.801
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    0.827
_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    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2220
_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  0.2924
_diffrn_reflns_av_unetI/netI     0.4816
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            192706
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.462
_diffrn_reflns_theta_min         1.906
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.866
_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                9800
_reflns_number_total             17989
_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         1.315
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0063(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   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2454
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      0.988
_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)+(0.1353P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2225
_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(0.92)
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 0.66597(4) 0.58182(4) 0.85157(2) 0.05006(19) Uani 1 1 d . . . . .
Fe02 Fe 0.75317(5) 0.42059(4) 0.62470(2) 0.0529(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90291(5) 0.69634(4) 0.73362(3) 0.0486(2) Uani 0.92 1 d . . P . .
F004 F 0.8656(2) 0.95096(19) 0.56831(11) 0.0687(7) Uani 1 1 d . . . . .
F005 F 0.8312(2) 0.97458(19) 0.47685(11) 0.0710(7) Uani 1 1 d . . . . .
F006 F 0.3847(2) 0.7319(2) 0.63916(13) 0.0812(8) Uani 1 1 d . . . . .
F007 F 0.2793(2) 0.6996(2) 0.55864(12) 0.0865(9) Uani 1 1 d . . . . .
F008 F 0.7068(2) 0.8879(2) 0.52388(12) 0.0799(8) Uani 1 1 d . . . . .
F009 F 0.8324(2) 0.1068(2) 0.84691(13) 0.0903(10) Uani 1 1 d . . . . .
F00A F 0.8291(3) 0.8249(2) 0.50349(13) 0.0934(10) Uani 1 1 d . . . . .
F00B F 0.4092(2) 0.6397(3) 0.56707(13) 0.0925(10) Uani 1 1 d . . . . .
N00C N 0.6633(2) 0.4679(2) 0.88888(14) 0.0485(8) Uani 1 1 d . . . . .
F00D F 1.4253(3) 0.8244(3) 0.87032(14) 0.0963(10) Uani 1 1 d . . . . .
F00E F 0.9453(3) 0.1097(2) 0.92081(13) 0.0986(11) Uani 1 1 d . . . . .
F00F F 1.2719(2) 0.7659(2) 0.90030(17) 0.0968(11) Uani 1 1 d . . . . .
F00G F 0.8036(3) 0.1527(2) 0.93199(15) 0.0964(10) Uani 1 1 d . . . . .
F00H F 0.9289(2) 0.2496(2) 0.89164(15) 0.0925(10) Uani 1 1 d . . . . .
F00I F 0.2831(2) 0.5829(2) 0.61760(14) 0.0907(10) Uani 1 1 d . . . . .
F00J F 1.3446(2) 0.9266(2) 0.90002(15) 0.0894(9) Uani 1 1 d . . . . .
N00K N 0.5417(3) 0.5641(2) 0.88918(14) 0.0510(8) Uani 1 1 d . . . . .
N00L N 0.7250(3) 0.5427(2) 0.64665(13) 0.0515(8) Uani 1 1 d . . . . .
N00M N 0.8295(3) 0.4927(3) 0.56734(15) 0.0582(9) Uani 1 1 d . . . . .
N00N N 0.6587(3) 0.6973(2) 0.81868(14) 0.0516(8) Uani 1 1 d . . . . .
N00O N 1.0323(3) 0.6499(2) 0.74616(14) 0.0536(9) Uani 1 1 d . . . . .
N00P N 0.5764(2) 0.5259(2) 0.78264(14) 0.0480(8) Uani 1 1 d . . . . .
N00Q N 0.8360(3) 0.8073(3) 0.72193(17) 0.0618(10) Uani 1 1 d . . . . .
N00R N 0.4364(3) 0.2844(2) 0.67555(14) 0.0535(8) Uani 1 1 d . . . . .
N00S N 0.7904(3) 0.5579(3) 0.82799(13) 0.0515(8) Uani 1 1 d . . . . .
N00T N 0.6435(3) 0.3144(2) 0.72057(14) 0.0546(9) Uani 1 1 d . . . . .
H00T H 0.582031 0.314348 0.708894 0.066 Uiso 1 1 calc R . . . .
N00U N 0.8857(3) 0.4356(3) 0.65842(15) 0.0573(9) Uani 1 1 d . . . . .
N00V N 0.5267(3) 0.4397(2) 0.75821(13) 0.0531(9) Uani 1 1 d . . . . .
H00V H 0.533825 0.384799 0.769557 0.064 Uiso 1 1 calc R . . . .
N00W N 0.7773(3) 0.6306(2) 0.67213(14) 0.0541(9) Uani 1 1 d . . . . .
N00X N 0.7559(3) 0.6786(2) 0.90875(14) 0.0518(8) Uani 1 1 d . . . . .
N00Y N 0.7345(3) 0.2894(3) 0.58843(15) 0.0595(9) Uani 1 1 d . . . . .
N00Z N 0.7234(3) 0.3573(2) 0.69493(14) 0.0533(9) Uani 1 1 d . . . . .
N010 N 0.5133(3) 0.2545(2) 0.80336(14) 0.0546(9) Uani 1 1 d . . . . .
N011 N 0.8700(3) 0.6031(3) 0.80055(14) 0.0524(8) Uani 1 1 d . . . . .
N012 N 0.6201(3) 0.3942(3) 0.58711(14) 0.0565(9) Uani 1 1 d . . . . .
N013 N 1.0012(3) 0.7567(3) 0.66683(16) 0.0612(10) Uani 1 1 d . . . . .
N014 N 0.9934(3) 0.8247(3) 0.79563(17) 0.0606(10) Uani 1 1 d . . . . .
N015 N 1.1157(3) 0.4895(3) 0.96029(18) 0.0704(11) Uani 1 1 d . . . . .
N016 N 0.5075(3) 0.1311(3) 0.67609(17) 0.0650(10) Uani 1 1 d . . . . .
F017 F 1.4069(3) 0.8407(3) 0.96013(14) 0.1049(11) Uani 1 1 d . . . . .
C018 C 0.5917(3) 0.2204(3) 0.80050(17) 0.0516(10) Uani 1 1 d . . . . .
C019 C 0.4814(3) 0.6222(3) 0.88797(17) 0.0536(10) Uani 1 1 d . . . . .
H019 H 0.501450 0.681994 0.870755 0.064 Uiso 1 1 calc R . . . .
C01A C 0.5453(3) 0.5917(3) 0.75252(17) 0.0514(10) Uani 1 1 d . . . . .
C01B C 0.5915(3) 0.6911(3) 0.77294(17) 0.0515(10) Uani 1 1 d . . . . .
C01C C 0.5848(3) 0.4247(3) 0.91769(17) 0.0536(10) Uani 1 1 d . . . . .
C01D C 0.8168(3) 0.4876(3) 0.85656(16) 0.0514(10) Uani 1 1 d . . . . .
C01E C 0.7403(3) 0.4296(3) 0.88864(16) 0.0491(9) Uani 1 1 d . . . . .
C01F C 0.6391(3) 0.5525(3) 0.61723(17) 0.0522(10) Uani 1 1 d . . . . .
C01G C 0.7082(3) 0.7836(3) 0.84562(17) 0.0543(10) Uani 1 1 d . . . . .
C01H C 0.3770(3) 0.2025(3) 0.64667(17) 0.0534(10) Uani 1 1 d . . . . .
N01I N 0.3596(3) 0.3286(3) 0.81002(17) 0.0686(11) Uani 1 1 d . . . . .
C01J C 0.5124(3) 0.4798(3) 0.91561(16) 0.0515(10) Uani 1 1 d . . . . .
C01K C 0.3994(3) 0.3601(3) 0.67925(17) 0.0526(10) Uani 1 1 d . . . . .
C01L C 1.1018(3) 0.5636(4) 0.96266(19) 0.0600(11) Uani 1 1 d . . . . .
C01M C 0.4630(3) 0.4470(3) 0.71315(18) 0.0542(10) Uani 1 1 d . . . . .
C01N C 0.5705(3) 0.7731(3) 0.75357(18) 0.0553(10) Uani 1 1 d . . . . .
H01N H 0.522507 0.768687 0.722189 0.066 Uiso 1 1 calc R . . . .
C01O C 0.4225(3) 0.4515(3) 0.93943(17) 0.0556(10) Uani 1 1 d . . . . .
H01O H 0.404164 0.392772 0.957840 0.067 Uiso 1 1 calc R . . . .
C01P C 0.4720(3) 0.5427(3) 0.70824(17) 0.0522(10) Uani 1 1 d . . . . .
H01P H 0.436912 0.570308 0.681108 0.063 Uiso 1 1 calc R . . . .
C01Q C 0.7625(3) 0.7920(3) 0.67974(18) 0.0577(11) Uani 1 1 d . . . . .
C01R C 0.5812(3) 0.3418(3) 0.94470(17) 0.0549(11) Uani 1 1 d . . . . .
H01R H 0.525337 0.311170 0.963641 0.066 Uiso 1 1 calc R . . . .
C01S C 0.5739(4) 0.3067(3) 0.55944(17) 0.0596(11) Uani 1 1 d . . . . .
C01T C 0.4213(3) 0.1197(3) 0.64370(17) 0.0537(10) Uani 1 1 d . . . . .
C01U C 0.6916(3) 0.8686(3) 0.82729(18) 0.0569(11) Uani 1 1 d . . . . .
H01U H 0.727371 0.929506 0.845855 0.068 Uiso 1 1 calc R . . . .
C01V C 0.3922(3) 0.5967(3) 0.91100(18) 0.0599(11) Uani 1 1 d . . . . .
H01V H 0.352165 0.639035 0.909797 0.072 Uiso 1 1 calc R . . . .
C01W C 0.7235(3) 0.6935(3) 0.65768(18) 0.0554(11) Uani 1 1 d . . . . .
C01X C 0.8033(3) 0.3429(3) 0.72587(18) 0.0558(10) Uani 1 1 d . . . . .
C01Y C 0.7696(3) 0.7723(3) 0.89549(18) 0.0557(11) Uani 1 1 d . . . . .
C01Z C 0.7410(3) 0.3480(3) 0.91545(17) 0.0541(10) Uani 1 1 d . . . . .
H01Z H 0.795552 0.322370 0.914549 0.065 Uiso 1 1 calc R . . . .
C020 C 0.3748(3) 0.0364(3) 0.60934(18) 0.0597(11) Uani 1 1 d . . . . .
H020 H 0.313817 0.030363 0.586419 0.072 Uiso 1 1 calc R . . . .
C021 C 0.8979(3) 0.3885(3) 0.70501(18) 0.0561(11) Uani 1 1 d . . . . .
C022 C 0.6608(3) 0.3033(3) 0.94389(17) 0.0548(10) Uani 1 1 d . . . . .
H022 H 0.660043 0.246608 0.962817 0.066 Uiso 1 1 calc R . . . .
C023 C 1.1133(3) 0.6905(3) 0.72051(18) 0.0545(10) Uani 1 1 d . . . . .
C024 C 0.6367(3) 0.6462(3) 0.62293(18) 0.0567(11) Uani 1 1 d . . . . .
H024 H 0.586807 0.672539 0.606713 0.068 Uiso 1 1 calc R . . . .
C025 C 0.2821(3) 0.1941(3) 0.62162(18) 0.0577(11) Uani 1 1 d . . . . .
H025 H 0.241729 0.135042 0.602620 0.069 Uiso 1 1 calc R . . . .
C026 C 0.4374(3) 0.2060(3) 0.83163(18) 0.0566(11) Uani 1 1 d . . . . .
C027 C 0.4184(3) -0.0372(3) 0.60899(19) 0.0587(11) Uani 1 1 d . . . . .
H027 H 0.387293 -0.094452 0.585964 0.070 Uiso 1 1 calc R . . . .
C028 C 0.6674(3) 0.2709(3) 0.76664(17) 0.0528(10) Uani 1 1 d . . . . .
C029 C 0.3505(3) 0.2443(3) 0.83303(18) 0.0574(11) Uani 1 1 d . . . . .
C02A C 0.6221(3) 0.8622(3) 0.78176(18) 0.0593(11) Uani 1 1 d . . . . .
H02A H 0.609156 0.919280 0.769290 0.071 Uiso 1 1 calc R . . . .
C02B C 0.9139(3) 0.4879(3) 0.84980(17) 0.0534(10) Uani 1 1 d . . . . .
H02B H 0.950398 0.447752 0.865794 0.064 Uiso 1 1 calc R . . . .
C02C C 0.4301(4) 0.3562(4) 0.53331(18) 0.0652(13) Uani 1 1 d . . . . .
H02C H 0.363395 0.341952 0.515398 0.078 Uiso 1 1 calc R . . . .
C02D C 0.8744(3) 0.7356(4) 0.9902(2) 0.0624(12) Uani 1 1 d . . . . .
H02D H 0.907931 0.720550 1.023189 0.075 Uiso 1 1 calc R . . . .
C02E C 1.0383(3) 0.5962(3) 0.79025(18) 0.0541(10) Uani 1 1 d . . . . .
C02F C 0.5745(3) 0.4650(3) 0.58680(18) 0.0572(11) Uani 1 1 d . . . . .
C02G C 0.8060(3) 0.6622(3) 0.95525(18) 0.0583(11) Uani 1 1 d . . . . .
H02G H 0.794650 0.597077 0.965098 0.070 Uiso 1 1 calc R . . . .
C02H C 0.4785(3) 0.4480(3) 0.55979(17) 0.0591(11) Uani 1 1 d . . . . .
H02H H 0.446338 0.496928 0.559166 0.071 Uiso 1 1 calc R . . . .
C02I C 0.3052(3) 0.3575(3) 0.65398(18) 0.0606(11) Uani 1 1 d . . . . .
H02I H 0.281553 0.412067 0.656742 0.073 Uiso 1 1 calc R . . . .
C02J C 0.8398(3) 0.8498(3) 0.92872(18) 0.0589(11) Uani 1 1 d . . . . .
H02J H 0.850746 0.914656 0.918540 0.071 Uiso 1 1 calc R . . . .
C02K C 0.6403(3) 0.2454(3) 0.56162(17) 0.0578(11) Uani 1 1 d . . . . .
C02L C 0.9315(4) 0.5217(3) 0.58105(19) 0.0607(11) Uani 1 1 d . . . . .
C02M C 0.9443(3) 0.5611(3) 0.81405(17) 0.0513(10) Uani 1 1 d . . . . .
C02N C 1.1642(4) 0.7843(3) 0.63657(19) 0.0597(11) Uani 1 1 d . . . . .
H02N H 1.229822 0.778133 0.642756 0.072 Uiso 1 1 calc R . . . .
C02O C 0.8924(3) 0.8301(3) 0.97623(19) 0.0618(12) Uani 1 1 d . . . . .
H02O H 0.940156 0.881167 0.998794 0.074 Uiso 1 1 calc R . . . .
C02P C 0.3609(3) 0.5093(3) 0.93595(18) 0.0591(11) Uani 1 1 d . . . . .
H02P H 0.298081 0.489811 0.950343 0.071 Uiso 1 1 calc R . . . .
C02Q C 0.9595(3) 0.9033(3) 0.7926(2) 0.0617(12) Uani 1 1 d . . . . .
C02R C 0.9644(3) 0.4811(3) 0.6317(2) 0.0622(12) Uani 1 1 d . . . . .
C02S C 0.6014(4) 0.1400(3) 0.82791(19) 0.0637(12) Uani 1 1 d . . . . .
H02S H 0.658574 0.118682 0.825791 0.076 Uiso 1 1 calc R . . . .
C02T C 0.4786(4) 0.2862(4) 0.53306(18) 0.0643(12) Uani 1 1 d . . . . .
H02T H 0.445800 0.224514 0.514681 0.077 Uiso 1 1 calc R . . . .
C02U C 0.7323(4) 0.8699(3) 0.6593(2) 0.0634(12) Uani 1 1 d . . . . .
H02U H 0.681191 0.859558 0.628837 0.076 Uiso 1 1 calc R . . . .
C02V C 1.0943(3) 0.7472(3) 0.67331(19) 0.0593(11) Uani 1 1 d . . . . .
C02W C 0.9961(4) 0.9814(3) 0.8318(2) 0.0671(13) Uani 1 1 d . . . . .
H02W H 0.971066 1.035270 0.829120 0.081 Uiso 1 1 calc R . . . .
C02X C 0.7925(4) 0.5237(3) 0.52049(19) 0.0617(12) Uani 1 1 d . . . . .
H02X H 0.721841 0.502112 0.510127 0.074 Uiso 1 1 calc R . . . .
C02Y C 0.6118(4) 0.1517(3) 0.53849(19) 0.0675(13) Uani 1 1 d . . . . .
H02Y H 0.545356 0.122721 0.520826 0.081 Uiso 1 1 calc R . . . .
C02Z C 1.2068(3) 0.6784(3) 0.7386(2) 0.0631(12) Uani 1 1 d . . . . .
H02Z H 1.263710 0.705998 0.719845 0.076 Uiso 1 1 calc R . . . .
C030 C 1.1300(3) 0.5830(3) 0.81127(19) 0.0606(11) Uani 1 1 d . . . . .
H030 H 1.134724 0.546525 0.842787 0.073 Uiso 1 1 calc R . . . .
C031 C 0.7719(3) 0.2893(3) 0.77105(17) 0.0554(11) Uani 1 1 d . . . . .
H031 H 0.812797 0.269436 0.799034 0.066 Uiso 1 1 calc R . . . .
C032 C 0.8796(3) 0.8976(3) 0.74654(19) 0.0595(11) Uani 1 1 d . . . . .
C033 C 1.2139(4) 0.6254(3) 0.78433(19) 0.0643(12) Uani 1 1 d . . . . .
H033 H 1.276933 0.617701 0.797691 0.077 Uiso 1 1 calc R . . . .
C034 C 0.8004(4) 0.2382(3) 0.59065(18) 0.0604(11) Uani 1 1 d . . . . .
H034 H 0.866404 0.267427 0.608941 0.072 Uiso 1 1 calc R . . . .
C035 C 0.5259(3) 0.0923(3) 0.8581(2) 0.0622(12) Uani 1 1 d . . . . .
H035 H 0.530857 0.038168 0.878168 0.075 Uiso 1 1 calc R . . . .
C036 C 0.8506(4) 0.9772(3) 0.7284(2) 0.0628(12) Uani 1 1 d . . . . .
H036 H 0.880457 1.039816 0.746200 0.075 Uiso 1 1 calc R . . . .
C037 C 0.2462(3) 0.2722(3) 0.62433(19) 0.0631(12) Uani 1 1 d . . . . .
H037 H 0.181664 0.268072 0.606143 0.076 Uiso 1 1 calc R . . . .
N038 N 0.6354(3) 0.7812(3) 1.0037(2) 0.0852(14) Uani 1 1 d . . . . .
C039 C 0.7775(4) 0.9614(4) 0.6839(2) 0.0679(13) Uani 1 1 d . . . . .
H039 H 0.757798 1.014362 0.669858 0.081 Uiso 1 1 calc R . . . .
C03A C 0.7760(4) 0.1458(3) 0.5676(2) 0.0720(14) Uani 1 1 d . . . . .
H03A H 0.825046 0.112698 0.569738 0.086 Uiso 1 1 calc R . . . .
C03B C 0.9932(4) 0.3835(4) 0.7250(2) 0.0662(12) Uani 1 1 d . . . . .
H03B H 1.002124 0.349049 0.756908 0.079 Uiso 1 1 calc R . . . .
C03C C 1.0692(4) 0.9800(3) 0.8748(2) 0.0692(13) Uani 1 1 d . . . . .
H03C H 1.094540 1.032771 0.901647 0.083 Uiso 1 1 calc R . . . .
C03D C 1.1371(4) 0.8301(3) 0.5912(2) 0.0629(12) Uani 1 1 d . . . . .
H03D H 1.183741 0.855034 0.565591 0.075 Uiso 1 1 calc R . . . .
C03E C 1.1048(4) 0.9008(4) 0.8780(2) 0.0683(13) Uani 1 1 d . . . . .
H03E H 1.154690 0.897366 0.906754 0.082 Uiso 1 1 calc R . . . .
C03F C 0.4425(4) 0.1244(3) 0.8590(2) 0.0685(13) Uani 1 1 d . . . . .
H03F H 0.388550 0.090250 0.878323 0.082 Uiso 1 1 calc R . . . .
C03G C 1.0636(4) 0.8256(3) 0.8366(2) 0.0645(12) Uani 1 1 d . . . . .
H03G H 1.088051 0.771327 0.838250 0.077 Uiso 1 1 calc R . . . .
C03H C 1.0831(4) 0.6556(4) 0.9650(2) 0.0756(14) Uani 1 1 d . . . . .
H03H H 1.025418 0.653746 0.938021 0.113 Uiso 1 1 calc GR . . . .
H03N H 1.142565 0.706515 0.956405 0.113 Uiso 1 1 calc GR . . . .
H03V H 1.068463 0.669357 1.002313 0.113 Uiso 1 1 calc GR . . . .
C03I C 0.5058(4) -0.0269(4) 0.6418(2) 0.0698(13) Uani 1 1 d . . . . .
H03I H 0.537033 -0.076609 0.642119 0.084 Uiso 1 1 calc R . . . .
C03J C 0.9956(4) 0.5844(3) 0.5485(2) 0.0705(13) Uani 1 1 d . . . . .
H03J H 1.066314 0.603825 0.558733 0.085 Uiso 1 1 calc R . . . .
C03K C 1.0732(4) 0.4289(4) 0.6979(2) 0.0676(13) Uani 1 1 d . . . . .
H03K H 1.138485 0.426856 0.711497 0.081 Uiso 1 1 calc R . . . .
C03L C 0.6803(4) 0.1003(4) 0.5411(2) 0.0718(14) Uani 1 1 d . . . . .
H03L H 0.662335 0.035959 0.525350 0.086 Uiso 1 1 calc R . . . .
C03M C 0.1973(4) 0.3253(4) 0.8347(2) 0.0679(13) Uani 1 1 d . . . . .
H03M H 0.145096 0.354447 0.834339 0.082 Uiso 1 1 calc R . . . .
C03N C 0.6379(4) 0.8567(4) 0.9916(2) 0.0708(13) Uani 1 1 d . . . . .
C03O C 0.9768(4) 0.8007(4) 0.6224(2) 0.0723(14) Uani 1 1 d . . . . .
H03O H 0.910926 0.806364 0.616816 0.087 Uiso 1 1 calc R . . . .
C03P C 0.9563(4) 0.6175(4) 0.5021(2) 0.0764(15) Uani 1 1 d . . . . .
H03P H 0.999131 0.661859 0.480524 0.092 Uiso 1 1 calc R . . . .
C03Q C 0.2836(4) 0.3680(4) 0.8112(2) 0.0777(15) Uani 1 1 d . . . . .
H03Q H 0.290326 0.428221 0.795003 0.093 Uiso 1 1 calc R . . . .
C03R C 0.8521(4) 0.5853(4) 0.4867(2) 0.0732(14) Uani 1 1 d . . . . .
H03R H 0.823140 0.605448 0.453844 0.088 Uiso 1 1 calc R . . . .
C03S C 0.2666(4) 0.1998(4) 0.8576(3) 0.0852(17) Uani 1 1 d . . . . .
H03S H 0.261456 0.140150 0.874203 0.102 Uiso 1 1 calc R . . . .
C03T C 1.0603(4) 0.4781(4) 0.6508(2) 0.0715(13) Uani 1 1 d . . . . .
H03T H 1.116059 0.509151 0.631832 0.086 Uiso 1 1 calc R . . . .
C03U C 0.5486(4) 0.0581(4) 0.6749(2) 0.0753(14) Uani 1 1 d . . . . .
H03U H 0.609841 0.065350 0.697797 0.090 Uiso 1 1 calc R . . . .
B03V B 0.3403(4) 0.6648(4) 0.5945(2) 0.0608(13) Uani 1 1 d . . . . .
C03W C 1.0426(3) 0.8393(4) 0.5832(2) 0.0689(13) Uani 1 1 d . . . . .
H03W H 1.022236 0.870706 0.552295 0.083 Uiso 1 1 calc R . . . .
C03X C 0.1893(4) 0.2398(4) 0.8586(3) 0.0885(17) Uani 1 1 d . . . . .
H03X H 0.131416 0.208121 0.875722 0.106 Uiso 1 1 calc R . . . .
B03Y B 0.8088(4) 0.9076(4) 0.5173(2) 0.0627(14) Uani 1 1 d . . . . .
B03Z B 0.8792(5) 0.1543(4) 0.8973(3) 0.0705(15) Uani 1 1 d . . . . .
C040 C 0.6396(5) 0.9531(4) 0.9756(3) 0.0879(17) Uani 1 1 d . . . . .
H04A H 0.590429 0.947714 0.942989 0.132 Uiso 1 1 calc GR . . . .
H04B H 0.706931 0.988548 0.966776 0.132 Uiso 1 1 calc GR . . . .
H04C H 0.622678 0.987819 1.006235 0.132 Uiso 1 1 calc GR . . . .
B041 B 1.3617(5) 0.8397(4) 0.9062(3) 0.0738(16) Uani 1 1 d . . . . .
N042 N 1.2047(7) 1.0022(9) 0.7499(4) 0.189(5) Uani 1 1 d . . . . .
C043 C 1.2682(8) 0.9689(7) 0.7526(3) 0.115(3) Uani 1 1 d . . . . .
C044 C 1.3542(7) 0.9295(6) 0.7571(3) 0.131(3) Uani 1 1 d . . . . .
H04D H 1.359051 0.901356 0.720935 0.197 Uiso 1 1 calc GR . . . .
H04E H 1.344063 0.879368 0.784126 0.197 Uiso 1 1 calc GR . . . .
H04F H 1.416443 0.981714 0.769329 0.197 Uiso 1 1 calc GR . . . .
N045 N 0.9943(6) 1.1960(6) 0.6535(6) 0.223(6) Uani 1 1 d . . . . .
C046 C 1.0553(5) 1.0502(5) 0.6481(4) 0.121(3) Uani 1 1 d . . . . .
H04G H 1.087799 1.052044 0.614249 0.181 Uiso 1 1 calc GR . . . .
H04H H 0.997756 0.991321 0.646414 0.181 Uiso 1 1 calc GR . . . .
H04I H 1.103607 1.050397 0.680310 0.181 Uiso 1 1 calc GR . . . .
C047 C 1.0220(6) 1.1320(6) 0.6527(6) 0.185(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 1.897(3) . ?
Fe01 N00K 2.009(4) . ?
Fe01 N00N 1.899(3) . ?
Fe01 N00P 1.980(3) . ?
Fe01 N00S 2.020(4) . ?
Fe01 N00X 1.991(4) . ?
Fe02 N00L 2.003(4) . ?
Fe02 N00M 1.976(4) . ?
Fe02 N00U 1.899(4) . ?
Fe02 N00Y 2.011(4) . ?
Fe02 N00Z 1.983(3) . ?
Fe02 N012 1.914(4) . ?
Fe03 N00O 2.117(4) . ?
Fe03 N00Q 2.107(4) . ?
Fe03 N00W 2.148(3) . ?
Fe03 N011 2.141(3) . ?
Fe03 N013 2.266(4) . ?
Fe03 N014 2.322(4) . ?
F004 B03Y 1.421(6) . ?
F005 B03Y 1.392(6) . ?
F006 B03V 1.400(6) . ?
F007 B03V 1.367(6) . ?
F008 B03Y 1.402(7) . ?
F009 B03Z 1.388(6) . ?
F00A B03Y 1.359(6) . ?
F00B B03V 1.362(6) . ?
N00C C01C 1.368(5) . ?
N00C C01E 1.358(5) . ?
F00D B041 1.375(7) . ?
F00E B03Z 1.369(7) . ?
F00F B041 1.377(7) . ?
F00G B03Z 1.421(7) . ?
F00H B03Z 1.365(7) . ?
F00I B03V 1.388(6) . ?
F00J B041 1.362(7) . ?
N00K C019 1.363(5) . ?
N00K C01J 1.366(5) . ?
N00L N00W 1.360(5) . ?
N00L C01F 1.382(5) . ?
N00M C02L 1.368(6) . ?
N00M C02X 1.345(6) . ?
N00N C01B 1.363(5) . ?
N00N C01G 1.350(6) . ?
N00O C023 1.341(5) . ?
N00O C02E 1.351(5) . ?
N00P N00V 1.324(5) . ?
N00P C01A 1.363(5) . ?
N00Q C01Q 1.339(6) . ?
N00Q C032 1.361(6) . ?
N00R C01H 1.356(5) . ?
N00R C01K 1.356(6) . ?
N00S N011 1.365(5) . ?
N00S C01D 1.367(5) . ?
N00T N00Z 1.336(5) . ?
N00T C028 1.360(5) . ?
N00U C021 1.360(5) . ?
N00U C02R 1.347(6) . ?
N00V C01M 1.366(5) . ?
N00W C01W 1.380(6) . ?
N00X C01Y 1.367(5) . ?
N00X C02G 1.332(5) . ?
N00Y C02K 1.368(6) . ?
N00Y C034 1.349(6) . ?
N00Z C01X 1.356(6) . ?
N010 C018 1.344(5) . ?
N010 C026 1.355(5) . ?
N011 C02M 1.375(5) . ?
N012 C01S 1.362(6) . ?
N012 C02F 1.366(6) . ?
N013 C02V 1.350(6) . ?
N013 C03O 1.334(6) . ?
N014 C02Q 1.363(6) . ?
N014 C03G 1.322(6) . ?
N015 C01L 1.152(6) . ?
N016 C01T 1.335(6) . ?
N016 C03U 1.352(6) . ?
F017 B041 1.393(7) . ?
C018 C028 1.447(6) . ?
C018 C02S 1.393(6) . ?
C019 C01V 1.379(6) . ?
C01A C01B 1.442(6) . ?
C01A C01P 1.418(6) . ?
C01B C01N 1.391(6) . ?
C01C C01J 1.469(6) . ?
C01C C01R 1.375(6) . ?
C01D C01E 1.463(6) . ?
C01D C02B 1.391(6) . ?
C01E C01Z 1.368(6) . ?
C01F C024 1.376(6) . ?
C01F C02F 1.448(6) . ?
C01G C01U 1.397(6) . ?
C01G C01Y 1.454(6) . ?
C01H C01T 1.515(6) . ?
C01H C025 1.374(6) . ?
N01I C029 1.333(6) . ?
N01I C03Q 1.359(6) . ?
C01J C01O 1.399(6) . ?
C01K C01M 1.477(6) . ?
C01K C02I 1.388(6) . ?
C01L C03H 1.438(7) . ?
C01M C01P 1.364(6) . ?
C01N C02A 1.398(6) . ?
C01O C02P 1.374(6) . ?
C01Q C01W 1.435(6) . ?
C01Q C02U 1.407(6) . ?
C01R C022 1.396(6) . ?
C01S C02K 1.468(7) . ?
C01S C02T 1.364(6) . ?
C01T C020 1.394(6) . ?
C01U C02A 1.377(6) . ?
C01V C02P 1.388(6) . ?
C01W C024 1.386(6) . ?
C01X C021 1.446(6) . ?
C01X C031 1.394(6) . ?
C01Y C02J 1.417(6) . ?
C01Z C022 1.383(6) . ?
C020 C027 1.383(6) . ?
C021 C03B 1.399(6) . ?
C023 C02V 1.476(6) . ?
C023 C02Z 1.403(6) . ?
C025 C037 1.375(6) . ?
C026 C029 1.490(6) . ?
C026 C03F 1.389(6) . ?
C027 C03I 1.358(6) . ?
C028 C031 1.402(6) . ?
C029 C03S 1.368(7) . ?
C02B C02M 1.384(6) . ?
C02C C02H 1.404(6) . ?
C02C C02T 1.383(7) . ?
C02D C02G 1.395(6) . ?
C02D C02O 1.376(6) . ?
C02E C02M 1.453(6) . ?
C02E C030 1.403(6) . ?
C02F C02H 1.384(6) . ?
C02I C037 1.397(6) . ?
C02J C02O 1.387(6) . ?
C02K C02Y 1.384(6) . ?
C02L C02R 1.469(7) . ?
C02L C03J 1.398(6) . ?
C02N C02V 1.395(6) . ?
C02N C03D 1.379(6) . ?
C02Q C02W 1.398(7) . ?
C02Q C032 1.480(7) . ?
C02R C03T 1.391(7) . ?
C02S C035 1.376(6) . ?
C02U C039 1.377(7) . ?
C02W C03C 1.390(7) . ?
C02X C03R 1.380(6) . ?
C02Y C03L 1.382(7) . ?
C02Z C033 1.378(6) . ?
C030 C033 1.395(6) . ?
C032 C036 1.402(6) . ?
C034 C03A 1.371(6) . ?
C035 C03F 1.388(7) . ?
C036 C039 1.374(7) . ?
N038 C03N 1.133(6) . ?
C03A C03L 1.384(7) . ?
C03B C03K 1.366(7) . ?
C03C C03E 1.387(7) . ?
C03D C03W 1.368(6) . ?
C03E C03G 1.407(7) . ?
C03I C03U 1.392(7) . ?
C03J C03P 1.365(7) . ?
C03K C03T 1.389(7) . ?
C03M C03Q 1.376(7) . ?
C03M C03X 1.362(7) . ?
C03N C040 1.454(7) . ?
C03O C03W 1.407(6) . ?
C03P C03R 1.402(8) . ?
C03S C03X 1.380(7) . ?
N042 C043 1.133(12) . ?
C043 C044 1.480(12) . ?
N045 C047 1.111(10) . ?
C046 C047 1.408(11) . ?

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 80.02(14) . . ?
N00C Fe01 N00N 174.24(15) . . ?
N00C Fe01 N00P 100.77(14) . . ?
N00C Fe01 N00S 79.93(14) . . ?
N00C Fe01 N00X 98.41(14) . . ?
N00K Fe01 N00S 159.95(14) . . ?
N00N Fe01 N00K 94.36(14) . . ?
N00N Fe01 N00P 80.11(14) . . ?
N00N Fe01 N00S 105.68(15) . . ?
N00N Fe01 N00X 80.72(14) . . ?
N00P Fe01 N00K 87.65(14) . . ?
N00P Fe01 N00S 96.43(14) . . ?
N00P Fe01 N00X 160.80(14) . . ?
N00X Fe01 N00K 94.91(14) . . ?
N00X Fe01 N00S 87.67(14) . . ?
N00L Fe02 N00Y 160.36(16) . . ?
N00M Fe02 N00L 87.68(14) . . ?
N00M Fe02 N00Y 94.63(15) . . ?
N00M Fe02 N00Z 160.58(16) . . ?
N00U Fe02 N00L 105.13(15) . . ?
N00U Fe02 N00M 80.91(16) . . ?
N00U Fe02 N00Y 94.49(16) . . ?
N00U Fe02 N00Z 79.74(15) . . ?
N00U Fe02 N012 174.43(16) . . ?
N00Z Fe02 N00L 95.75(14) . . ?
N00Z Fe02 N00Y 88.54(14) . . ?
N012 Fe02 N00L 80.39(15) . . ?
N012 Fe02 N00M 98.81(15) . . ?
N012 Fe02 N00Y 79.98(16) . . ?
N012 Fe02 N00Z 100.61(15) . . ?
N00O Fe03 N00W 123.71(14) . . ?
N00O Fe03 N011 77.92(13) . . ?
N00O Fe03 N013 72.22(13) . . ?
N00O Fe03 N014 85.04(14) . . ?
N00Q Fe03 N00O 150.64(14) . . ?
N00Q Fe03 N00W 77.48(15) . . ?
N00Q Fe03 N011 120.46(14) . . ?
N00Q Fe03 N013 88.84(14) . . ?
N00Q Fe03 N014 72.94(14) . . ?
N00W Fe03 N013 90.81(14) . . ?
N00W Fe03 N014 150.28(14) . . ?
N011 Fe03 N00W 102.04(13) . . ?
N011 Fe03 N013 149.78(14) . . ?
N011 Fe03 N014 90.52(13) . . ?
N013 Fe03 N014 91.51(14) . . ?
C01C N00C Fe01 120.2(3) . . ?
C01E N00C Fe01 120.7(3) . . ?
C01E N00C C01C 119.1(3) . . ?
C019 N00K Fe01 127.7(3) . . ?
C019 N00K C01J 117.7(4) . . ?
C01J N00K Fe01 114.4(3) . . ?
N00W N00L Fe02 137.3(3) . . ?
N00W N00L C01F 107.4(3) . . ?
C01F N00L Fe02 112.9(3) . . ?
C02L N00M Fe02 114.1(3) . . ?
C02X N00M Fe02 127.5(3) . . ?
C02X N00M C02L 118.0(4) . . ?
C01B N00N Fe01 119.1(3) . . ?
C01G N00N Fe01 119.3(3) . . ?
C01G N00N C01B 120.7(4) . . ?
C023 N00O Fe03 121.0(3) . . ?
C023 N00O C02E 120.9(4) . . ?
C02E N00O Fe03 116.2(3) . . ?
N00V N00P Fe01 139.0(3) . . ?
N00V N00P C01A 106.4(3) . . ?
C01A N00P Fe01 114.2(3) . . ?
C01Q N00Q Fe03 116.2(3) . . ?
C01Q N00Q C032 120.4(4) . . ?
C032 N00Q Fe03 121.6(3) . . ?
C01H N00R C01K 117.7(4) . . ?
N011 N00S Fe01 139.0(3) . . ?
N011 N00S C01D 106.5(3) . . ?
C01D N00S Fe01 112.7(3) . . ?
N00Z N00T C028 112.7(4) . . ?
C021 N00U Fe02 118.7(3) . . ?
C02R N00U Fe02 119.3(3) . . ?
C02R N00U C021 121.3(4) . . ?
N00P N00V C01M 111.4(3) . . ?
N00L N00W Fe03 140.6(3) . . ?
N00L N00W C01W 107.2(3) . . ?
C01W N00W Fe03 111.7(3) . . ?
C01Y N00X Fe01 113.5(3) . . ?
C02G N00X Fe01 128.0(3) . . ?
C02G N00X C01Y 118.4(4) . . ?
C02K N00Y Fe02 114.5(3) . . ?
C034 N00Y Fe02 128.1(3) . . ?
C034 N00Y C02K 117.2(4) . . ?
N00T N00Z Fe02 138.7(3) . . ?
N00T N00Z C01X 105.7(3) . . ?
C01X N00Z Fe02 115.2(3) . . ?
C018 N010 C026 119.0(4) . . ?
N00S N011 Fe03 139.4(3) . . ?
N00S N011 C02M 107.7(3) . . ?
C02M N011 Fe03 111.6(3) . . ?
C01S N012 Fe02 119.7(3) . . ?
C01S N012 C02F 121.0(4) . . ?
C02F N012 Fe02 119.2(3) . . ?
C02V N013 Fe03 115.9(3) . . ?
C03O N013 Fe03 126.9(3) . . ?
C03O N013 C02V 117.1(4) . . ?
C02Q N014 Fe03 114.0(3) . . ?
C03G N014 Fe03 127.8(3) . . ?
C03G N014 C02Q 117.6(4) . . ?
C01T N016 C03U 117.5(4) . . ?
N010 C018 C028 116.9(4) . . ?
N010 C018 C02S 123.0(4) . . ?
C02S C018 C028 120.1(4) . . ?
N00K C019 C01V 121.9(4) . . ?
N00P C01A C01B 114.7(4) . . ?
N00P C01A C01P 109.4(4) . . ?
C01P C01A C01B 135.9(4) . . ?
N00N C01B C01A 110.9(4) . . ?
N00N C01B C01N 121.0(4) . . ?
C01N C01B C01A 128.1(4) . . ?
N00C C01C C01J 110.9(4) . . ?
N00C C01C C01R 121.0(4) . . ?
C01R C01C C01J 128.0(4) . . ?
N00S C01D C01E 115.1(4) . . ?
N00S C01D C02B 111.9(4) . . ?
C02B C01D C01E 133.0(4) . . ?
N00C C01E C01D 110.2(3) . . ?
N00C C01E C01Z 122.1(4) . . ?
C01Z C01E C01D 127.7(4) . . ?
N00L C01F C02F 114.7(4) . . ?
C024 C01F N00L 110.6(4) . . ?
C024 C01F C02F 134.6(4) . . ?
N00N C01G C01U 120.8(4) . . ?
N00N C01G C01Y 111.3(4) . . ?
C01U C01G C01Y 127.7(4) . . ?
N00R C01H C01T 115.9(4) . . ?
N00R C01H C025 122.6(4) . . ?
C025 C01H C01T 121.5(4) . . ?
C029 N01I C03Q 118.4(4) . . ?
N00K C01J C01C 113.9(4) . . ?
N00K C01J C01O 122.0(4) . . ?
C01O C01J C01C 124.1(4) . . ?
N00R C01K C01M 117.0(4) . . ?
N00R C01K C02I 122.9(4) . . ?
C02I C01K C01M 120.1(4) . . ?
N015 C01L C03H 179.2(6) . . ?
N00V C01M C01K 121.2(4) . . ?
C01P C01M N00V 108.0(4) . . ?
C01P C01M C01K 130.9(4) . . ?
C01B C01N C02A 117.9(4) . . ?
C02P C01O C01J 119.4(4) . . ?
C01M C01P C01A 104.9(4) . . ?
N00Q C01Q C01W 114.4(4) . . ?
N00Q C01Q C02U 120.1(4) . . ?
C02U C01Q C01W 125.4(4) . . ?
C01C C01R C022 119.0(4) . . ?
N012 C01S C02K 111.4(4) . . ?
N012 C01S C02T 120.5(5) . . ?
C02T C01S C02K 128.1(4) . . ?
N016 C01T C01H 116.0(4) . . ?
N016 C01T C020 122.0(4) . . ?
C020 C01T C01H 122.0(4) . . ?
C02A C01U C01G 118.6(4) . . ?
C019 C01V C02P 120.1(4) . . ?
N00W C01W C01Q 118.4(4) . . ?
N00W C01W C024 110.5(4) . . ?
C024 C01W C01Q 131.1(4) . . ?
N00Z C01X C021 113.2(4) . . ?
N00Z C01X C031 110.2(4) . . ?
C031 C01X C021 136.7(4) . . ?
N00X C01Y C01G 114.7(4) . . ?
N00X C01Y C02J 120.7(4) . . ?
C02J C01Y C01G 124.6(4) . . ?
C01E C01Z C022 118.9(4) . . ?
C027 C020 C01T 119.3(4) . . ?
N00U C021 C01X 112.0(4) . . ?
N00U C021 C03B 120.0(4) . . ?
C03B C021 C01X 127.9(4) . . ?
C01Z C022 C01R 119.8(4) . . ?
N00O C023 C02V 114.2(4) . . ?
N00O C023 C02Z 121.1(4) . . ?
C02Z C023 C02V 124.8(4) . . ?
C01F C024 C01W 104.3(4) . . ?
C01H C025 C037 119.3(4) . . ?
N010 C026 C029 117.8(4) . . ?
N010 C026 C03F 120.3(4) . . ?
C03F C026 C029 121.9(4) . . ?
C03I C027 C020 119.5(4) . . ?
N00T C028 C018 121.5(4) . . ?
N00T C028 C031 105.5(4) . . ?
C031 C028 C018 132.9(4) . . ?
N01I C029 C026 115.8(4) . . ?
N01I C029 C03S 120.3(5) . . ?
C03S C029 C026 123.9(4) . . ?
C01U C02A C01N 121.1(4) . . ?
C02M C02B C01D 102.9(4) . . ?
C02T C02C C02H 120.6(5) . . ?
C02O C02D C02G 119.0(4) . . ?
N00O C02E C02M 113.4(4) . . ?
N00O C02E C030 121.0(4) . . ?
C030 C02E C02M 125.6(4) . . ?
N012 C02F C01F 111.2(4) . . ?
N012 C02F C02H 120.4(4) . . ?
C02H C02F C01F 128.4(4) . . ?
N00X C02G C02D 123.4(4) . . ?
C02F C02H C02C 118.0(5) . . ?
C01K C02I C037 117.9(5) . . ?
C02O C02J C01Y 119.4(4) . . ?
N00Y C02K C01S 114.0(4) . . ?
N00Y C02K C02Y 122.1(5) . . ?
C02Y C02K C01S 123.9(5) . . ?
N00M C02L C02R 113.8(4) . . ?
N00M C02L C03J 121.3(5) . . ?
C03J C02L C02R 125.0(5) . . ?
N011 C02M C02B 111.0(4) . . ?
N011 C02M C02E 119.0(4) . . ?
C02B C02M C02E 130.0(4) . . ?
C03D C02N C02V 119.3(4) . . ?
C02D C02O C02J 119.0(4) . . ?
C01O C02P C01V 118.7(4) . . ?
N014 C02Q C02W 121.4(5) . . ?
N014 C02Q C032 115.3(4) . . ?
C02W C02Q C032 123.3(4) . . ?
N00U C02R C02L 111.2(4) . . ?
N00U C02R C03T 120.1(5) . . ?
C03T C02R C02L 128.5(5) . . ?
C035 C02S C018 118.1(5) . . ?
C01S C02T C02C 119.4(5) . . ?
C039 C02U C01Q 119.4(5) . . ?
N013 C02V C023 114.4(4) . . ?
N013 C02V C02N 122.2(4) . . ?
C02N C02V C023 123.4(4) . . ?
C03C C02W C02Q 119.8(5) . . ?
N00M C02X C03R 123.3(5) . . ?
C03L C02Y C02K 119.9(5) . . ?
C033 C02Z C023 118.3(4) . . ?
C033 C030 C02E 117.8(4) . . ?
C01X C031 C028 105.8(4) . . ?
N00Q C032 C02Q 114.2(4) . . ?
N00Q C032 C036 121.6(5) . . ?
C036 C032 C02Q 124.2(4) . . ?
C02Z C033 C030 121.0(4) . . ?
N00Y C034 C03A 122.6(5) . . ?
C02S C035 C03F 119.0(4) . . ?
C039 C036 C032 117.7(5) . . ?
C025 C037 C02I 119.7(4) . . ?
C036 C039 C02U 120.9(5) . . ?
C034 C03A C03L 120.5(5) . . ?
C03K C03B C021 118.9(5) . . ?
C03E C03C C02W 119.2(5) . . ?
C03W C03D C02N 119.6(4) . . ?
C03C C03E C03G 117.0(5) . . ?
C035 C03F C026 120.4(4) . . ?
N014 C03G C03E 125.0(5) . . ?
C027 C03I C03U 118.3(5) . . ?
C03P C03J C02L 119.8(5) . . ?
C03B C03K C03T 120.8(5) . . ?
C02Y C03L C03A 117.6(5) . . ?
C03X C03M C03Q 117.6(5) . . ?
N038 C03N C040 179.1(7) . . ?
N013 C03O C03W 124.1(5) . . ?
C03J C03P C03R 119.3(5) . . ?
N01I C03Q C03M 123.4(5) . . ?
C02X C03R C03P 118.3(5) . . ?
C029 C03S C03X 121.3(5) . . ?
C03K C03T C02R 118.9(5) . . ?
N016 C03U C03I 123.4(5) . . ?
F007 B03V F006 110.4(4) . . ?
F007 B03V F00I 109.7(4) . . ?
F00B B03V F006 112.7(4) . . ?
F00B B03V F007 110.3(4) . . ?
F00B B03V F00I 108.2(4) . . ?
F00I B03V F006 105.3(4) . . ?
C03D C03W C03O 117.6(5) . . ?
C03M C03X C03S 119.0(5) . . ?
F005 B03Y F004 108.4(4) . . ?
F005 B03Y F008 108.1(4) . . ?
F008 B03Y F004 107.6(4) . . ?
F00A B03Y F004 110.6(4) . . ?
F00A B03Y F005 111.5(5) . . ?
F00A B03Y F008 110.6(4) . . ?
F009 B03Z F00G 108.1(5) . . ?
F00E B03Z F009 109.9(5) . . ?
F00E B03Z F00G 111.0(5) . . ?
F00H B03Z F009 111.8(5) . . ?
F00H B03Z F00E 109.6(5) . . ?
F00H B03Z F00G 106.4(5) . . ?
F00D B041 F00F 111.3(5) . . ?
F00D B041 F017 108.3(5) . . ?
F00F B041 F017 107.4(5) . . ?
F00J B041 F00D 112.1(4) . . ?
F00J B041 F00F 110.2(5) . . ?
F00J B041 F017 107.4(5) . . ?
N042 C043 C044 177.5(11) . . ?
N045 C047 C046 176.4(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_1_5mj_400ps1
_database_code_depnum_ccdc_archive 'CCDC 1942303'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_400ps1 
;
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_1_5mj_400ps1 
;
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_PLAT230_TR_2017_Fe3_390nm_1_5mj_400ps1 
;
PROBLEM: Hirshfeld Test Diff for    N00W     --C01W     .        5.5 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_TR_2017_Fe3_390nm_1_5mj_400ps1 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C03M Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT243_TR_2017_Fe3_390nm_1_5mj_400ps1 
;
PROBLEM: High   'Solvent' Ueq as Compared to Neighbors of       C047 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_400ps1 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C03N Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_400ps1 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.165 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_400ps1 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00842 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_400ps1 
;
PROBLEM: Large K Value in the Analysis of Variance ......    222.672 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 04:55 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 Fe2.92 N28'
_chemical_formula_weight         2178.19
_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   0.801
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    0.827
_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    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2220
_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  0.3256
_diffrn_reflns_av_unetI/netI     0.4145
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            180192
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.474
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.863
_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                9057
_reflns_number_total             17962
_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         1.250
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0071(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   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2482
_refine_ls_R_factor_gt           0.0880
_refine_ls_restrained_S_all      0.964
_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)+(0.1534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2512
_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(0.92)
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 0.66579(6) 0.58158(5) 0.85151(3) 0.0565(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75298(6) 0.42058(5) 0.62468(3) 0.0590(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90289(6) 0.69637(5) 0.73375(3) 0.0547(2) Uani 0.92 1 d . . P . .
F004 F 0.8660(2) 0.9514(2) 0.56854(12) 0.0738(8) Uani 1 1 d . . . . .
F005 F 0.8314(3) 0.9749(2) 0.47723(12) 0.0769(9) Uani 1 1 d . . . . .
F006 F 0.3843(3) 0.7317(2) 0.63908(15) 0.0884(10) Uani 1 1 d . . . . .
F007 F 0.2789(3) 0.6992(3) 0.55857(13) 0.0918(11) Uani 1 1 d . . . . .
F008 F 0.7065(3) 0.8882(2) 0.52386(15) 0.0876(10) Uani 1 1 d . . . . .
F009 F 0.8324(3) 0.1068(3) 0.84690(16) 0.0963(12) Uani 1 1 d . . . . .
F00A F 0.8287(3) 0.8251(2) 0.50413(15) 0.0981(12) Uani 1 1 d . . . . .
F00B F 0.4094(3) 0.6399(3) 0.56721(16) 0.0993(12) Uani 1 1 d . . . . .
N00C N 0.6630(3) 0.4676(3) 0.88864(16) 0.0562(10) Uani 1 1 d . . . . .
F00D F 1.4254(3) 0.8250(3) 0.87014(17) 0.1040(13) Uani 1 1 d . . . . .
F00E F 0.9450(3) 0.1095(3) 0.92094(15) 0.1062(14) Uani 1 1 d . . . . .
F00F F 1.2713(3) 0.7655(3) 0.9002(2) 0.1045(13) Uani 1 1 d . . . . .
F00G F 0.8038(3) 0.1524(3) 0.93201(18) 0.1072(13) Uani 1 1 d . . . . .
F00H F 0.9289(3) 0.2497(3) 0.89169(18) 0.1000(12) Uani 1 1 d . . . . .
F00I F 0.2830(3) 0.5824(3) 0.61712(17) 0.0976(12) Uani 1 1 d . . . . .
F00J F 1.3452(3) 0.9268(2) 0.90021(17) 0.0954(12) Uani 1 1 d . . . . .
N00K N 0.5422(3) 0.5643(3) 0.88907(16) 0.0583(10) Uani 1 1 d . . . . .
N00L N 0.7251(3) 0.5428(3) 0.64681(16) 0.0587(10) Uani 1 1 d . . . . .
N00M N 0.8297(4) 0.4929(3) 0.56792(18) 0.0670(11) Uani 1 1 d . . . . .
N00N N 0.6580(3) 0.6969(3) 0.81881(17) 0.0567(10) Uani 1 1 d . . . . .
N00O N 1.0316(3) 0.6493(3) 0.74603(17) 0.0608(11) Uani 1 1 d . . . . .
N00P N 0.5768(3) 0.5265(3) 0.78305(17) 0.0537(9) Uani 1 1 d . . . . .
N00Q N 0.8358(3) 0.8074(3) 0.72167(18) 0.0636(11) Uani 1 1 d . . . . .
N00R N 0.4367(3) 0.2847(3) 0.67582(16) 0.0605(11) Uani 1 1 d . . . . .
N00S N 0.7903(3) 0.5581(3) 0.82795(16) 0.0577(10) Uani 1 1 d . . . . .
N00T N 0.6434(3) 0.3143(3) 0.72001(16) 0.0615(11) Uani 1 1 d . . . . .
H00T H 0.581731 0.313453 0.708189 0.074 Uiso 1 1 calc R . . . .
N00U N 0.8853(3) 0.4359(3) 0.65810(18) 0.0632(11) Uani 1 1 d . . . . .
N00V N 0.5262(3) 0.4391(3) 0.75809(16) 0.0567(10) Uani 1 1 d . . . . .
H00V H 0.533211 0.384005 0.769238 0.068 Uiso 1 1 calc R . . . .
N00W N 0.7777(3) 0.6312(3) 0.67218(16) 0.0616(11) Uani 1 1 d . . . . .
N00X N 0.7555(3) 0.6784(3) 0.90845(16) 0.0592(10) Uani 1 1 d . . . . .
N00Y N 0.7338(4) 0.2895(3) 0.58827(17) 0.0649(11) Uani 1 1 d . . . . .
N00Z N 0.7236(3) 0.3578(3) 0.69461(17) 0.0577(10) Uani 1 1 d . . . . .
N010 N 0.5127(3) 0.2546(3) 0.80313(16) 0.0575(10) Uani 1 1 d . . . . .
N011 N 0.8698(3) 0.6030(3) 0.80080(16) 0.0560(10) Uani 1 1 d . . . . .
N012 N 0.6200(3) 0.3946(3) 0.58722(17) 0.0622(11) Uani 1 1 d . . . . .
N013 N 1.0016(3) 0.7580(3) 0.66696(18) 0.0670(12) Uani 1 1 d . . . . .
N014 N 0.9936(3) 0.8252(3) 0.7959(2) 0.0660(11) Uani 1 1 d . . . . .
N015 N 1.1151(4) 0.4887(4) 0.9602(2) 0.0753(13) Uani 1 1 d . . . . .
N016 N 0.5064(4) 0.1309(3) 0.6763(2) 0.0717(12) Uani 1 1 d . . . . .
F017 F 1.4064(3) 0.8400(3) 0.96020(17) 0.1133(14) Uani 1 1 d . . . . .
C018 C 0.5918(4) 0.2204(4) 0.80029(19) 0.0573(12) Uani 1 1 d . . . . .
C019 C 0.4804(4) 0.6216(4) 0.88799(19) 0.0574(12) Uani 1 1 d . . . . .
H019 H 0.499599 0.680984 0.870304 0.069 Uiso 1 1 calc R . . . .
C01A C 0.5451(4) 0.5916(4) 0.7524(2) 0.0576(12) Uani 1 1 d . . . . .
C01B C 0.5913(4) 0.6900(4) 0.7729(2) 0.0597(12) Uani 1 1 d . . . . .
C01C C 0.5845(4) 0.4249(4) 0.9178(2) 0.0584(12) Uani 1 1 d . . . . .
C01D C 0.8169(4) 0.4876(4) 0.8567(2) 0.0612(13) Uani 1 1 d . . . . .
C01E C 0.7402(4) 0.4298(4) 0.88848(19) 0.0582(12) Uani 1 1 d . . . . .
C01F C 0.6383(4) 0.5524(4) 0.6173(2) 0.0595(13) Uani 1 1 d . . . . .
C01G C 0.7078(4) 0.7829(4) 0.8455(2) 0.0615(13) Uani 1 1 d . . . . .
C01H C 0.3771(4) 0.2021(4) 0.6463(2) 0.0617(13) Uani 1 1 d . . . . .
N01I N 0.3596(4) 0.3286(4) 0.8099(2) 0.0745(13) Uani 1 1 d . . . . .
C01J C 0.5118(4) 0.4793(4) 0.9157(2) 0.0608(13) Uani 1 1 d . . . . .
C01K C 0.3994(4) 0.3588(4) 0.67959(19) 0.0572(12) Uani 1 1 d . . . . .
C01L C 1.1024(4) 0.5620(5) 0.9627(2) 0.0688(14) Uani 1 1 d . . . . .
C01M C 0.4623(4) 0.4471(4) 0.7131(2) 0.0610(13) Uani 1 1 d . . . . .
C01N C 0.5701(4) 0.7727(4) 0.7535(2) 0.0602(12) Uani 1 1 d . . . . .
H01N H 0.522287 0.768477 0.722064 0.072 Uiso 1 1 calc R . . . .
C01O C 0.4228(4) 0.4513(4) 0.9394(2) 0.0605(12) Uani 1 1 d . . . . .
H01O H 0.404229 0.392285 0.957521 0.073 Uiso 1 1 calc R . . . .
C01P C 0.4715(4) 0.5422(3) 0.7086(2) 0.0574(12) Uani 1 1 d . . . . .
H01P H 0.436004 0.569902 0.681719 0.069 Uiso 1 1 calc R . . . .
C01Q C 0.7621(4) 0.7932(4) 0.6801(2) 0.0650(14) Uani 1 1 d . . . . .
C01R C 0.5813(4) 0.3417(4) 0.9449(2) 0.0592(12) Uani 1 1 d . . . . .
H01R H 0.525523 0.311080 0.963842 0.071 Uiso 1 1 calc R . . . .
C01S C 0.5739(4) 0.3068(4) 0.5593(2) 0.0649(14) Uani 1 1 d . . . . .
C01T C 0.4215(4) 0.1201(4) 0.6435(2) 0.0605(13) Uani 1 1 d . . . . .
C01U C 0.6908(4) 0.8680(4) 0.8275(2) 0.0637(13) Uani 1 1 d . . . . .
H01U H 0.725973 0.928752 0.846426 0.076 Uiso 1 1 calc R . . . .
C01V C 0.3930(4) 0.5972(4) 0.9111(2) 0.0632(13) Uani 1 1 d . . . . .
H01V H 0.353165 0.639752 0.910016 0.076 Uiso 1 1 calc R . . . .
C01W C 0.7227(4) 0.6936(4) 0.6576(2) 0.0614(13) Uani 1 1 d . . . . .
C01X C 0.8039(4) 0.3431(4) 0.7262(2) 0.0616(13) Uani 1 1 d . . . . .
C01Y C 0.7698(4) 0.7727(4) 0.8955(2) 0.0601(12) Uani 1 1 d . . . . .
C01Z C 0.7413(4) 0.3475(4) 0.9155(2) 0.0603(12) Uani 1 1 d . . . . .
H01Z H 0.795894 0.321927 0.914653 0.072 Uiso 1 1 calc R . . . .
C020 C 0.3735(4) 0.0362(4) 0.6089(2) 0.0653(14) Uani 1 1 d . . . . .
H020 H 0.312208 0.029895 0.586213 0.078 Uiso 1 1 calc R . . . .
C021 C 0.8978(4) 0.3883(4) 0.7052(2) 0.0635(13) Uani 1 1 d . . . . .
C022 C 0.6603(4) 0.3029(4) 0.94410(19) 0.0611(13) Uani 1 1 d . . . . .
H022 H 0.659152 0.246109 0.963014 0.073 Uiso 1 1 calc R . . . .
C023 C 1.1142(4) 0.6913(4) 0.7212(2) 0.0612(13) Uani 1 1 d . . . . .
C024 C 0.6363(4) 0.6458(4) 0.6229(2) 0.0614(13) Uani 1 1 d . . . . .
H024 H 0.586544 0.672118 0.606541 0.074 Uiso 1 1 calc R . . . .
C025 C 0.2819(4) 0.1935(4) 0.6213(2) 0.0634(13) Uani 1 1 d . . . . .
H025 H 0.241828 0.134615 0.602002 0.076 Uiso 1 1 calc R . . . .
C026 C 0.4382(4) 0.2061(4) 0.8319(2) 0.0625(13) Uani 1 1 d . . . . .
C027 C 0.4183(4) -0.0373(4) 0.6089(2) 0.0665(14) Uani 1 1 d . . . . .
H027 H 0.387824 -0.094536 0.585744 0.080 Uiso 1 1 calc R . . . .
C028 C 0.6684(4) 0.2714(4) 0.7665(2) 0.0605(13) Uani 1 1 d . . . . .
C029 C 0.3510(4) 0.2442(4) 0.8329(2) 0.0661(14) Uani 1 1 d . . . . .
C02A C 0.6218(4) 0.8616(4) 0.7819(2) 0.0619(13) Uani 1 1 d . . . . .
H02A H 0.609098 0.918737 0.769360 0.074 Uiso 1 1 calc R . . . .
C02B C 0.9138(4) 0.4874(4) 0.8498(2) 0.0611(13) Uani 1 1 d . . . . .
H02B H 0.950186 0.447062 0.865611 0.073 Uiso 1 1 calc R . . . .
C02C C 0.4298(5) 0.3555(4) 0.5334(2) 0.0706(15) Uani 1 1 d . . . . .
H02C H 0.362900 0.340896 0.515674 0.085 Uiso 1 1 calc R . . . .
C02D C 0.8738(4) 0.7358(4) 0.9898(2) 0.0667(14) Uani 1 1 d . . . . .
H02D H 0.907458 0.721221 1.022889 0.080 Uiso 1 1 calc R . . . .
C02E C 1.0384(4) 0.5965(4) 0.7905(2) 0.0615(13) Uani 1 1 d . . . . .
C02F C 0.5741(4) 0.4641(4) 0.5870(2) 0.0626(13) Uani 1 1 d . . . . .
C02G C 0.8060(4) 0.6615(4) 0.9553(2) 0.0647(13) Uani 1 1 d . . . . .
H02G H 0.794956 0.596513 0.965288 0.078 Uiso 1 1 calc R . . . .
C02H C 0.4778(4) 0.4476(4) 0.5597(2) 0.0677(14) Uani 1 1 d . . . . .
H02H H 0.445769 0.496608 0.558789 0.081 Uiso 1 1 calc R . . . .
C02I C 0.3041(4) 0.3571(4) 0.6539(2) 0.0647(13) Uani 1 1 d . . . . .
H02I H 0.280853 0.411966 0.656460 0.078 Uiso 1 1 calc R . . . .
C02J C 0.8398(4) 0.8488(4) 0.9290(2) 0.0648(13) Uani 1 1 d . . . . .
H02J H 0.850831 0.913684 0.918876 0.078 Uiso 1 1 calc R . . . .
C02K C 0.6399(4) 0.2452(4) 0.5618(2) 0.0632(13) Uani 1 1 d . . . . .
C02L C 0.9321(4) 0.5215(4) 0.5810(2) 0.0660(14) Uani 1 1 d . . . . .
C02M C 0.9438(4) 0.5606(4) 0.8143(2) 0.0587(12) Uani 1 1 d . . . . .
C02N C 1.1641(4) 0.7832(4) 0.6363(2) 0.0652(14) Uani 1 1 d . . . . .
H02N H 1.228860 0.774874 0.641800 0.078 Uiso 1 1 calc R . . . .
C02O C 0.8919(4) 0.8306(4) 0.9758(2) 0.0688(14) Uani 1 1 d . . . . .
H02O H 0.939505 0.881925 0.998193 0.083 Uiso 1 1 calc R . . . .
C02P C 0.3618(4) 0.5097(4) 0.9364(2) 0.0661(14) Uani 1 1 d . . . . .
H02P H 0.299490 0.490716 0.951373 0.079 Uiso 1 1 calc R . . . .
C02Q C 0.9602(4) 0.9028(4) 0.7929(2) 0.0663(14) Uani 1 1 d . . . . .
C02R C 0.9644(4) 0.4814(4) 0.6313(2) 0.0651(13) Uani 1 1 d . . . . .
C02S C 0.6018(4) 0.1403(4) 0.8278(2) 0.0659(14) Uani 1 1 d . . . . .
H02S H 0.659410 0.119556 0.826009 0.079 Uiso 1 1 calc R . . . .
C02T C 0.4778(4) 0.2866(4) 0.5329(2) 0.0706(15) Uani 1 1 d . . . . .
H02T H 0.444908 0.224984 0.514444 0.085 Uiso 1 1 calc R . . . .
C02U C 0.7326(5) 0.8696(4) 0.6594(2) 0.0683(14) Uani 1 1 d . . . . .
H02U H 0.682215 0.858983 0.628598 0.082 Uiso 1 1 calc R . . . .
C02V C 1.0942(4) 0.7474(4) 0.6737(2) 0.0632(13) Uani 1 1 d . . . . .
C02W C 0.9972(4) 0.9819(4) 0.8322(3) 0.0707(15) Uani 1 1 d . . . . .
H02W H 0.972993 1.036305 0.829347 0.085 Uiso 1 1 calc R . . . .
C02X C 0.7927(5) 0.5236(4) 0.5210(2) 0.0664(14) Uani 1 1 d . . . . .
H02X H 0.721985 0.501828 0.510761 0.080 Uiso 1 1 calc R . . . .
C02Y C 0.6121(5) 0.1519(4) 0.5386(2) 0.0736(16) Uani 1 1 d . . . . .
H02Y H 0.545815 0.122947 0.520660 0.088 Uiso 1 1 calc R . . . .
C02Z C 1.2075(4) 0.6783(4) 0.7391(2) 0.0691(14) Uani 1 1 d . . . . .
H02Z H 1.264481 0.705586 0.720284 0.083 Uiso 1 1 calc R . . . .
C030 C 1.1308(4) 0.5836(4) 0.8112(2) 0.0674(14) Uani 1 1 d . . . . .
H030 H 1.135787 0.547178 0.842705 0.081 Uiso 1 1 calc R . . . .
C031 C 0.7706(4) 0.2891(4) 0.77115(19) 0.0600(13) Uani 1 1 d . . . . .
H031 H 0.810815 0.268762 0.799323 0.072 Uiso 1 1 calc R . . . .
C032 C 0.8802(4) 0.8985(4) 0.7467(2) 0.0674(14) Uani 1 1 d . . . . .
C033 C 1.2142(4) 0.6254(4) 0.7843(2) 0.0698(14) Uani 1 1 d . . . . .
H033 H 1.277041 0.617126 0.797595 0.084 Uiso 1 1 calc R . . . .
C034 C 0.8009(5) 0.2385(4) 0.5908(2) 0.0694(14) Uani 1 1 d . . . . .
H034 H 0.866769 0.267466 0.609362 0.083 Uiso 1 1 calc R . . . .
C035 C 0.5250(4) 0.0913(4) 0.8581(2) 0.0689(14) Uani 1 1 d . . . . .
H035 H 0.529237 0.036700 0.877824 0.083 Uiso 1 1 calc R . . . .
C036 C 0.8506(5) 0.9771(4) 0.7287(2) 0.0711(15) Uani 1 1 d . . . . .
H036 H 0.879985 1.039594 0.746758 0.085 Uiso 1 1 calc R . . . .
C037 C 0.2452(4) 0.2717(4) 0.6245(2) 0.0722(15) Uani 1 1 d . . . . .
H037 H 0.180181 0.267139 0.606857 0.087 Uiso 1 1 calc R . . . .
N038 N 0.6355(4) 0.7815(4) 1.0036(3) 0.0919(17) Uani 1 1 d . . . . .
C039 C 0.7773(5) 0.9616(4) 0.6840(2) 0.0755(16) Uani 1 1 d . . . . .
H039 H 0.757457 1.014469 0.670073 0.091 Uiso 1 1 calc R . . . .
C03A C 0.7755(5) 0.1453(4) 0.5671(2) 0.0772(17) Uani 1 1 d . . . . .
H03A H 0.824549 0.112167 0.568679 0.093 Uiso 1 1 calc R . . . .
C03B C 0.9929(4) 0.3830(4) 0.7248(2) 0.0701(14) Uani 1 1 d . . . . .
H03B H 1.001517 0.347840 0.756400 0.084 Uiso 1 1 calc R . . . .
C03C C 1.0689(5) 0.9790(4) 0.8746(3) 0.0777(16) Uani 1 1 d . . . . .
H03C H 1.093934 1.031219 0.901844 0.093 Uiso 1 1 calc R . . . .
C03D C 1.1381(4) 0.8306(4) 0.5915(2) 0.0679(14) Uani 1 1 d . . . . .
H03D H 1.185420 0.856943 0.566506 0.081 Uiso 1 1 calc R . . . .
C03E C 1.1045(5) 0.9004(4) 0.8777(3) 0.0762(16) Uani 1 1 d . . . . .
H03E H 1.154724 0.897098 0.906316 0.091 Uiso 1 1 calc R . . . .
C03F C 0.4427(5) 0.1241(4) 0.8585(2) 0.0727(15) Uani 1 1 d . . . . .
H03F H 0.388251 0.089824 0.877459 0.087 Uiso 1 1 calc R . . . .
C03G C 1.0633(5) 0.8255(4) 0.8366(3) 0.0758(16) Uani 1 1 d . . . . .
H03G H 1.087396 0.771055 0.838238 0.091 Uiso 1 1 calc R . . . .
C03H C 1.0842(5) 0.6560(4) 0.9651(3) 0.0798(16) Uani 1 1 d . . . . .
H03H H 1.023158 0.652810 0.940415 0.120 Uiso 1 1 calc GR . . . .
H03N H 1.141563 0.705685 0.953262 0.120 Uiso 1 1 calc GR . . . .
H03V H 1.075542 0.672609 1.003104 0.120 Uiso 1 1 calc GR . . . .
C03I C 0.5053(5) -0.0271(4) 0.6419(2) 0.0769(16) Uani 1 1 d . . . . .
H03I H 0.535976 -0.077143 0.642415 0.092 Uiso 1 1 calc R . . . .
C03J C 0.9953(5) 0.5846(4) 0.5484(3) 0.0800(17) Uani 1 1 d . . . . .
H03J H 1.065967 0.605051 0.558662 0.096 Uiso 1 1 calc R . . . .
C03K C 1.0741(5) 0.4291(4) 0.6980(2) 0.0738(15) Uani 1 1 d . . . . .
H03K H 1.139524 0.427714 0.711710 0.089 Uiso 1 1 calc R . . . .
C03L C 0.6807(5) 0.1004(4) 0.5415(2) 0.0745(16) Uani 1 1 d . . . . .
H03L H 0.662382 0.035822 0.526050 0.089 Uiso 1 1 calc R . . . .
C03M C 0.1973(4) 0.3252(5) 0.8349(2) 0.0758(16) Uani 1 1 d . . . . .
H03M H 0.144763 0.353868 0.834347 0.091 Uiso 1 1 calc R . . . .
C03N C 0.6376(5) 0.8569(5) 0.9915(3) 0.0780(16) Uani 1 1 d . . . . .
C03O C 0.9766(5) 0.8017(4) 0.6222(3) 0.0799(17) Uani 1 1 d . . . . .
H03O H 0.910684 0.807221 0.616519 0.096 Uiso 1 1 calc R . . . .
C03P C 0.9550(5) 0.6172(4) 0.5014(3) 0.0823(18) Uani 1 1 d . . . . .
H03P H 0.997384 0.660929 0.479345 0.099 Uiso 1 1 calc R . . . .
C03Q C 0.2841(5) 0.3673(5) 0.8110(3) 0.0861(18) Uani 1 1 d . . . . .
H03Q H 0.290703 0.427242 0.794454 0.103 Uiso 1 1 calc R . . . .
C03R C 0.8517(5) 0.5851(4) 0.4869(3) 0.0770(16) Uani 1 1 d . . . . .
H03R H 0.822172 0.605037 0.454118 0.092 Uiso 1 1 calc R . . . .
C03S C 0.2668(5) 0.1998(5) 0.8585(3) 0.090(2) Uani 1 1 d . . . . .
H03S H 0.261537 0.140645 0.875625 0.108 Uiso 1 1 calc R . . . .
C03T C 1.0600(5) 0.4778(5) 0.6505(3) 0.0755(16) Uani 1 1 d . . . . .
H03T H 1.115489 0.508401 0.631347 0.091 Uiso 1 1 calc R . . . .
C03U C 0.5499(5) 0.0592(4) 0.6755(3) 0.0795(17) Uani 1 1 d . . . . .
H03U H 0.611690 0.067253 0.698023 0.095 Uiso 1 1 calc R . . . .
B03V B 0.3402(5) 0.6661(5) 0.5945(3) 0.0652(16) Uani 1 1 d . . . . .
C03W C 1.0425(5) 0.8395(4) 0.5833(3) 0.0743(16) Uani 1 1 d . . . . .
H03W H 1.022194 0.870458 0.552221 0.089 Uiso 1 1 calc R . . . .
C03X C 0.1913(6) 0.2409(5) 0.8592(3) 0.097(2) Uani 1 1 d . . . . .
H03X H 0.133870 0.209955 0.876881 0.117 Uiso 1 1 calc R . . . .
B03Y B 0.8095(5) 0.9081(5) 0.5174(3) 0.0682(16) Uani 1 1 d . . . . .
B03Z B 0.8794(7) 0.1538(5) 0.8968(3) 0.082(2) Uani 1 1 d . . . . .
C040 C 0.6395(6) 0.9535(5) 0.9752(3) 0.095(2) Uani 1 1 d . . . . .
H04A H 0.588384 0.948073 0.943492 0.142 Uiso 1 1 calc GR . . . .
H04B H 0.706036 0.987832 0.964799 0.142 Uiso 1 1 calc GR . . . .
H04C H 0.625449 0.989569 1.006234 0.142 Uiso 1 1 calc GR . . . .
B041 B 1.3626(6) 0.8394(5) 0.9060(3) 0.081(2) Uani 1 1 d . . . . .
N042 N 1.2022(8) 1.0025(12) 0.7495(5) 0.221(7) Uani 1 1 d . . . . .
C043 C 1.2663(10) 0.9705(9) 0.7528(4) 0.133(4) Uani 1 1 d . . . . .
C044 C 1.3546(9) 0.9298(8) 0.7561(4) 0.142(4) Uani 1 1 d . . . . .
H04D H 1.354143 0.896114 0.720667 0.213 Uiso 1 1 calc GR . . . .
H04E H 1.348897 0.884306 0.785613 0.213 Uiso 1 1 calc GR . . . .
H04F H 1.417669 0.982921 0.764188 0.213 Uiso 1 1 calc GR . . . .
N045 N 0.9954(7) 1.1951(8) 0.6538(6) 0.227(6) Uani 1 1 d . . . . .
C046 C 1.0561(7) 1.0510(7) 0.6494(4) 0.135(3) Uani 1 1 d . . . . .
H04G H 1.092134 1.054040 0.616854 0.203 Uiso 1 1 calc GR . . . .
H04H H 0.997418 0.992813 0.645518 0.203 Uiso 1 1 calc GR . . . .
H04I H 1.100893 1.048484 0.682749 0.203 Uiso 1 1 calc GR . . . .
C047 C 1.0247(8) 1.1325(8) 0.6539(10) 0.260(11) 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 1.895(4) . ?
Fe01 N00K 2.001(4) . ?
Fe01 N00N 1.897(4) . ?
Fe01 N00P 1.966(4) . ?
Fe01 N00S 2.018(4) . ?
Fe01 N00X 1.987(4) . ?
Fe02 N00L 2.004(4) . ?
Fe02 N00M 1.968(5) . ?
Fe02 N00U 1.894(5) . ?
Fe02 N00Y 2.009(5) . ?
Fe02 N00Z 1.972(4) . ?
Fe02 N012 1.913(4) . ?
Fe03 N00O 2.114(5) . ?
Fe03 N00Q 2.111(5) . ?
Fe03 N00W 2.144(4) . ?
Fe03 N011 2.145(4) . ?
Fe03 N013 2.273(4) . ?
Fe03 N014 2.328(5) . ?
F004 B03Y 1.422(7) . ?
F005 B03Y 1.385(7) . ?
F006 B03V 1.385(7) . ?
F007 B03V 1.358(7) . ?
F008 B03Y 1.415(8) . ?
F009 B03Z 1.376(8) . ?
F00A B03Y 1.352(7) . ?
F00B B03V 1.372(7) . ?
N00C C01C 1.371(6) . ?
N00C C01E 1.356(6) . ?
F00D B041 1.361(9) . ?
F00E B03Z 1.366(8) . ?
F00F B041 1.392(9) . ?
F00G B03Z 1.431(9) . ?
F00H B03Z 1.371(8) . ?
F00I B03V 1.400(7) . ?
F00J B041 1.370(8) . ?
N00K C019 1.371(6) . ?
N00K C01J 1.379(6) . ?
N00L N00W 1.365(6) . ?
N00L C01F 1.394(6) . ?
N00M C02L 1.372(7) . ?
N00M C02X 1.344(7) . ?
N00N C01B 1.360(6) . ?
N00N C01G 1.345(7) . ?
N00O C023 1.350(6) . ?
N00O C02E 1.351(6) . ?
N00P N00V 1.345(6) . ?
N00P C01A 1.365(6) . ?
N00Q C01Q 1.331(7) . ?
N00Q C032 1.375(7) . ?
N00R C01H 1.370(7) . ?
N00R C01K 1.337(6) . ?
N00S N011 1.359(6) . ?
N00S C01D 1.372(6) . ?
N00T N00Z 1.337(6) . ?
N00T C028 1.367(6) . ?
N00U C021 1.374(7) . ?
N00U C02R 1.351(7) . ?
N00V C01M 1.370(6) . ?
N00W C01W 1.386(6) . ?
N00X C01Y 1.372(6) . ?
N00X C02G 1.344(6) . ?
N00Y C02K 1.362(7) . ?
N00Y C034 1.362(7) . ?
N00Z C01X 1.370(7) . ?
N010 C018 1.356(6) . ?
N010 C026 1.348(7) . ?
N011 C02M 1.376(6) . ?
N012 C01S 1.368(7) . ?
N012 C02F 1.352(7) . ?
N013 C02V 1.350(7) . ?
N013 C03O 1.340(7) . ?
N014 C02Q 1.345(7) . ?
N014 C03G 1.315(7) . ?
N015 C01L 1.133(7) . ?
N016 C01T 1.326(7) . ?
N016 C03U 1.358(7) . ?
F017 B041 1.393(9) . ?
C018 C028 1.456(7) . ?
C018 C02S 1.390(7) . ?
C019 C01V 1.359(7) . ?
C01A C01B 1.430(7) . ?
C01A C01P 1.413(7) . ?
C01B C01N 1.401(7) . ?
C01C C01J 1.467(7) . ?
C01C C01R 1.380(7) . ?
C01D C01E 1.458(7) . ?
C01D C02B 1.390(7) . ?
C01E C01Z 1.380(7) . ?
C01F C024 1.368(7) . ?
C01F C02F 1.454(7) . ?
C01G C01U 1.397(7) . ?
C01G C01Y 1.455(7) . ?
C01H C01T 1.506(7) . ?
C01H C025 1.377(8) . ?
N01I C029 1.336(7) . ?
N01I C03Q 1.345(8) . ?
C01J C01O 1.385(7) . ?
C01K C01M 1.482(7) . ?
C01K C02I 1.410(7) . ?
C01L C03H 1.464(8) . ?
C01M C01P 1.356(7) . ?
C01N C02A 1.398(7) . ?
C01O C02P 1.374(7) . ?
C01Q C01W 1.453(7) . ?
C01Q C02U 1.384(7) . ?
C01R C022 1.390(7) . ?
C01S C02K 1.469(8) . ?
C01S C02T 1.374(8) . ?
C01T C020 1.408(7) . ?
C01U C02A 1.375(7) . ?
C01V C02P 1.394(7) . ?
C01W C024 1.382(7) . ?
C01X C021 1.438(8) . ?
C01X C031 1.400(7) . ?
C01Y C02J 1.409(7) . ?
C01Z C022 1.394(7) . ?
C020 C027 1.393(7) . ?
C021 C03B 1.395(8) . ?
C023 C02V 1.479(7) . ?
C023 C02Z 1.406(8) . ?
C025 C037 1.385(8) . ?
C026 C029 1.492(8) . ?
C026 C03F 1.383(7) . ?
C027 C03I 1.356(8) . ?
C028 C031 1.372(8) . ?
C029 C03S 1.385(8) . ?
C02B C02M 1.379(7) . ?
C02C C02H 1.405(8) . ?
C02C C02T 1.365(8) . ?
C02D C02G 1.393(8) . ?
C02D C02O 1.380(7) . ?
C02E C02M 1.461(7) . ?
C02E C030 1.410(8) . ?
C02F C02H 1.391(8) . ?
C02I C037 1.394(8) . ?
C02J C02O 1.360(8) . ?
C02K C02Y 1.379(8) . ?
C02L C02R 1.454(8) . ?
C02L C03J 1.396(8) . ?
C02N C02V 1.403(7) . ?
C02N C03D 1.375(7) . ?
C02Q C02W 1.408(8) . ?
C02Q C032 1.489(8) . ?
C02R C03T 1.391(8) . ?
C02S C035 1.395(8) . ?
C02U C039 1.383(8) . ?
C02W C03C 1.374(8) . ?
C02X C03R 1.382(7) . ?
C02Y C03L 1.384(8) . ?
C02Z C033 1.368(7) . ?
C030 C033 1.386(8) . ?
C032 C036 1.392(7) . ?
C034 C03A 1.385(8) . ?
C035 C03F 1.378(8) . ?
C036 C039 1.379(8) . ?
N038 C03N 1.132(7) . ?
C03A C03L 1.367(9) . ?
C03B C03K 1.377(8) . ?
C03C C03E 1.379(8) . ?
C03D C03W 1.382(8) . ?
C03E C03G 1.400(8) . ?
C03I C03U 1.413(8) . ?
C03J C03P 1.378(9) . ?
C03K C03T 1.394(8) . ?
C03M C03Q 1.385(8) . ?
C03M C03X 1.354(8) . ?
C03N C040 1.460(9) . ?
C03O C03W 1.400(8) . ?
C03P C03R 1.387(9) . ?
C03S C03X 1.367(9) . ?
N042 C043 1.127(17) . ?
C043 C044 1.523(16) . ?
N045 C047 1.106(12) . ?
C046 C047 1.387(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 80.14(17) . . ?
N00C Fe01 N00N 174.04(18) . . ?
N00C Fe01 N00P 100.84(17) . . ?
N00C Fe01 N00S 80.02(17) . . ?
N00C Fe01 N00X 98.67(18) . . ?
N00K Fe01 N00S 160.15(16) . . ?
N00N Fe01 N00K 94.00(17) . . ?
N00N Fe01 N00P 79.92(17) . . ?
N00N Fe01 N00S 105.82(18) . . ?
N00N Fe01 N00X 80.59(17) . . ?
N00P Fe01 N00K 87.72(17) . . ?
N00P Fe01 N00S 96.59(17) . . ?
N00P Fe01 N00X 160.48(17) . . ?
N00X Fe01 N00K 94.77(17) . . ?
N00X Fe01 N00S 87.62(17) . . ?
N00L Fe02 N00Y 160.29(19) . . ?
N00M Fe02 N00L 87.57(18) . . ?
N00M Fe02 N00Y 94.87(18) . . ?
N00M Fe02 N00Z 160.17(19) . . ?
N00U Fe02 N00L 104.92(19) . . ?
N00U Fe02 N00M 80.39(19) . . ?
N00U Fe02 N00Y 94.76(19) . . ?
N00U Fe02 N00Z 79.88(18) . . ?
N00U Fe02 N012 174.66(19) . . ?
N00Z Fe02 N00L 95.64(16) . . ?
N00Z Fe02 N00Y 88.68(17) . . ?
N012 Fe02 N00L 80.34(18) . . ?
N012 Fe02 N00M 99.12(19) . . ?
N012 Fe02 N00Y 80.0(2) . . ?
N012 Fe02 N00Z 100.70(18) . . ?
N00O Fe03 N00W 123.48(17) . . ?
N00O Fe03 N011 77.93(16) . . ?
N00O Fe03 N013 72.43(16) . . ?
N00O Fe03 N014 85.36(16) . . ?
N00Q Fe03 N00O 150.92(17) . . ?
N00Q Fe03 N00W 77.18(17) . . ?
N00Q Fe03 N011 120.58(16) . . ?
N00Q Fe03 N013 88.39(17) . . ?
N00Q Fe03 N014 73.09(17) . . ?
N00W Fe03 N011 102.21(16) . . ?
N00W Fe03 N013 90.83(16) . . ?
N00W Fe03 N014 150.13(17) . . ?
N011 Fe03 N013 150.06(17) . . ?
N011 Fe03 N014 90.57(16) . . ?
N013 Fe03 N014 91.14(17) . . ?
C01C N00C Fe01 120.0(3) . . ?
C01E N00C Fe01 120.5(3) . . ?
C01E N00C C01C 119.4(4) . . ?
C019 N00K Fe01 128.5(3) . . ?
C019 N00K C01J 116.4(4) . . ?
C01J N00K Fe01 114.8(3) . . ?
N00W N00L Fe02 137.5(4) . . ?
N00W N00L C01F 107.3(4) . . ?
C01F N00L Fe02 112.7(3) . . ?
C02L N00M Fe02 114.9(4) . . ?
C02X N00M Fe02 127.2(4) . . ?
C02X N00M C02L 117.6(5) . . ?
C01B N00N Fe01 118.8(3) . . ?
C01G N00N Fe01 119.4(3) . . ?
C01G N00N C01B 121.2(4) . . ?
C023 N00O Fe03 121.1(3) . . ?
C023 N00O C02E 120.0(5) . . ?
C02E N00O Fe03 116.3(4) . . ?
N00V N00P Fe01 139.0(3) . . ?
N00V N00P C01A 105.6(4) . . ?
C01A N00P Fe01 115.0(3) . . ?
C01Q N00Q Fe03 117.3(4) . . ?
C01Q N00Q C032 119.9(5) . . ?
C032 N00Q Fe03 121.2(4) . . ?
C01K N00R C01H 117.5(5) . . ?
N011 N00S Fe01 139.2(3) . . ?
N011 N00S C01D 106.2(4) . . ?
C01D N00S Fe01 112.7(3) . . ?
N00Z N00T C028 112.2(4) . . ?
C021 N00U Fe02 118.5(4) . . ?
C02R N00U Fe02 119.6(4) . . ?
C02R N00U C021 121.2(5) . . ?
N00P N00V C01M 111.1(4) . . ?
N00L N00W Fe03 140.3(3) . . ?
N00L N00W C01W 106.8(4) . . ?
C01W N00W Fe03 112.2(3) . . ?
C01Y N00X Fe01 114.0(3) . . ?
C02G N00X Fe01 127.7(4) . . ?
C02G N00X C01Y 118.2(5) . . ?
C02K N00Y Fe02 114.9(4) . . ?
C02K N00Y C034 117.5(5) . . ?
C034 N00Y Fe02 127.4(4) . . ?
N00T N00Z Fe02 138.5(3) . . ?
N00T N00Z C01X 105.5(4) . . ?
C01X N00Z Fe02 115.7(3) . . ?
C026 N010 C018 118.4(4) . . ?
N00S N011 Fe03 139.2(3) . . ?
N00S N011 C02M 107.7(4) . . ?
C02M N011 Fe03 111.7(3) . . ?
C01S N012 Fe02 119.4(4) . . ?
C02F N012 Fe02 119.8(4) . . ?
C02F N012 C01S 120.8(5) . . ?
C02V N013 Fe03 115.3(3) . . ?
C03O N013 Fe03 126.8(4) . . ?
C03O N013 C02V 117.9(5) . . ?
C02Q N014 Fe03 114.1(4) . . ?
C03G N014 Fe03 127.5(4) . . ?
C03G N014 C02Q 117.8(5) . . ?
C01T N016 C03U 118.7(5) . . ?
N010 C018 C028 117.1(4) . . ?
N010 C018 C02S 123.0(5) . . ?
C02S C018 C028 120.0(5) . . ?
C01V C019 N00K 122.9(5) . . ?
N00P C01A C01B 113.7(5) . . ?
N00P C01A C01P 109.8(4) . . ?
C01P C01A C01B 136.5(5) . . ?
N00N C01B C01A 111.6(4) . . ?
N00N C01B C01N 120.4(5) . . ?
C01N C01B C01A 127.8(5) . . ?
N00C C01C C01J 111.4(4) . . ?
N00C C01C C01R 120.6(5) . . ?
C01R C01C C01J 128.0(5) . . ?
N00S C01D C01E 114.7(5) . . ?
N00S C01D C02B 112.1(4) . . ?
C02B C01D C01E 133.1(5) . . ?
N00C C01E C01D 110.7(4) . . ?
N00C C01E C01Z 122.1(5) . . ?
C01Z C01E C01D 127.2(5) . . ?
N00L C01F C02F 114.2(5) . . ?
C024 C01F N00L 110.3(5) . . ?
C024 C01F C02F 135.4(5) . . ?
N00N C01G C01U 120.9(5) . . ?
N00N C01G C01Y 111.9(4) . . ?
C01U C01G C01Y 127.0(5) . . ?
N00R C01H C01T 115.7(5) . . ?
N00R C01H C025 122.5(5) . . ?
C025 C01H C01T 121.7(5) . . ?
C029 N01I C03Q 118.6(5) . . ?
N00K C01J C01C 113.1(5) . . ?
N00K C01J C01O 122.6(5) . . ?
C01O C01J C01C 124.3(5) . . ?
N00R C01K C01M 117.7(5) . . ?
N00R C01K C02I 123.7(5) . . ?
C02I C01K C01M 118.7(5) . . ?
N015 C01L C03H 178.9(7) . . ?
N00V C01M C01K 119.8(4) . . ?
C01P C01M N00V 107.9(5) . . ?
C01P C01M C01K 132.3(5) . . ?
C02A C01N C01B 117.8(5) . . ?
C02P C01O C01J 119.3(5) . . ?
C01M C01P C01A 105.6(4) . . ?
N00Q C01Q C01W 113.8(5) . . ?
N00Q C01Q C02U 121.1(5) . . ?
C02U C01Q C01W 124.9(5) . . ?
C01C C01R C022 119.5(5) . . ?
N012 C01S C02K 111.6(5) . . ?
N012 C01S C02T 120.0(6) . . ?
C02T C01S C02K 128.4(5) . . ?
N016 C01T C01H 116.2(5) . . ?
N016 C01T C020 122.6(5) . . ?
C020 C01T C01H 121.2(5) . . ?
C02A C01U C01G 118.4(5) . . ?
C019 C01V C02P 119.9(5) . . ?
N00W C01W C01Q 117.9(5) . . ?
C024 C01W N00W 110.6(5) . . ?
C024 C01W C01Q 131.5(5) . . ?
N00Z C01X C021 112.6(5) . . ?
N00Z C01X C031 109.6(5) . . ?
C031 C01X C021 137.8(5) . . ?
N00X C01Y C01G 113.7(5) . . ?
N00X C01Y C02J 120.3(5) . . ?
C02J C01Y C01G 126.0(5) . . ?
C01E C01Z C022 118.4(5) . . ?
C027 C020 C01T 118.1(5) . . ?
N00U C021 C01X 112.1(5) . . ?
N00U C021 C03B 119.8(5) . . ?
C03B C021 C01X 127.9(5) . . ?
C01R C022 C01Z 119.9(5) . . ?
N00O C023 C02V 113.2(5) . . ?
N00O C023 C02Z 121.5(5) . . ?
C02Z C023 C02V 125.3(5) . . ?
C01F C024 C01W 104.9(5) . . ?
C01H C025 C037 119.3(5) . . ?
N010 C026 C029 116.9(4) . . ?
N010 C026 C03F 121.0(5) . . ?
C03F C026 C029 122.1(5) . . ?
C03I C027 C020 120.0(5) . . ?
N00T C028 C018 120.8(5) . . ?
N00T C028 C031 106.5(5) . . ?
C031 C028 C018 132.7(5) . . ?
N01I C029 C026 116.3(5) . . ?
N01I C029 C03S 120.0(6) . . ?
C03S C029 C026 123.7(5) . . ?
C01U C02A C01N 121.3(5) . . ?
C02M C02B C01D 102.6(4) . . ?
C02T C02C C02H 121.0(6) . . ?
C02O C02D C02G 119.7(5) . . ?
N00O C02E C02M 113.2(5) . . ?
N00O C02E C030 120.8(5) . . ?
C030 C02E C02M 125.9(5) . . ?
N012 C02F C01F 111.4(5) . . ?
N012 C02F C02H 121.0(5) . . ?
C02H C02F C01F 127.6(5) . . ?
N00X C02G C02D 122.4(5) . . ?
C02F C02H C02C 117.4(6) . . ?
C037 C02I C01K 117.2(5) . . ?
C02O C02J C01Y 120.8(5) . . ?
N00Y C02K C01S 113.7(5) . . ?
N00Y C02K C02Y 122.1(6) . . ?
C02Y C02K C01S 124.1(6) . . ?
N00M C02L C02R 113.2(5) . . ?
N00M C02L C03J 121.0(6) . . ?
C03J C02L C02R 125.7(6) . . ?
N011 C02M C02B 111.4(4) . . ?
N011 C02M C02E 118.6(4) . . ?
C02B C02M C02E 130.0(5) . . ?
C03D C02N C02V 119.5(5) . . ?
C02J C02O C02D 118.4(5) . . ?
C01O C02P C01V 118.8(5) . . ?
N014 C02Q C02W 121.8(5) . . ?
N014 C02Q C032 115.9(5) . . ?
C02W C02Q C032 122.3(5) . . ?
N00U C02R C02L 111.3(5) . . ?
N00U C02R C03T 119.8(5) . . ?
C03T C02R C02L 128.7(5) . . ?
C018 C02S C035 118.2(5) . . ?
C02C C02T C01S 119.7(6) . . ?
C039 C02U C01Q 119.3(6) . . ?
N013 C02V C023 115.3(5) . . ?
N013 C02V C02N 121.7(5) . . ?
C02N C02V C023 122.9(5) . . ?
C03C C02W C02Q 118.7(5) . . ?
N00M C02X C03R 123.7(6) . . ?
C02K C02Y C03L 120.0(6) . . ?
C033 C02Z C023 118.3(5) . . ?
C033 C030 C02E 118.3(5) . . ?
C028 C031 C01X 106.3(4) . . ?
N00Q C032 C02Q 113.7(5) . . ?
N00Q C032 C036 121.1(6) . . ?
C036 C032 C02Q 125.2(5) . . ?
C02Z C033 C030 121.1(6) . . ?
N00Y C034 C03A 121.6(6) . . ?
C03F C035 C02S 118.2(5) . . ?
C039 C036 C032 118.1(6) . . ?
C025 C037 C02I 119.8(6) . . ?
C036 C039 C02U 120.3(5) . . ?
C03L C03A C034 120.7(6) . . ?
C03K C03B C021 119.5(5) . . ?
C02W C03C C03E 120.0(6) . . ?
C02N C03D C03W 119.3(5) . . ?
C03C C03E C03G 116.9(6) . . ?
C035 C03F C026 121.1(5) . . ?
N014 C03G C03E 124.7(6) . . ?
C027 C03I C03U 119.0(6) . . ?
C03P C03J C02L 120.0(6) . . ?
C03B C03K C03T 119.7(6) . . ?
C03A C03L C02Y 118.0(6) . . ?
C03X C03M C03Q 116.5(6) . . ?
N038 C03N C040 179.2(8) . . ?
N013 C03O C03W 123.5(6) . . ?
C03J C03P C03R 119.0(6) . . ?
N01I C03Q C03M 123.9(6) . . ?
C02X C03R C03P 118.6(6) . . ?
C03X C03S C029 120.3(6) . . ?
C02R C03T C03K 119.9(6) . . ?
N016 C03U C03I 121.5(6) . . ?
F006 B03V F00I 105.7(5) . . ?
F007 B03V F006 111.8(5) . . ?
F007 B03V F00B 110.4(5) . . ?
F007 B03V F00I 109.3(5) . . ?
F00B B03V F006 112.7(5) . . ?
F00B B03V F00I 106.7(5) . . ?
C03D C03W C03O 118.0(5) . . ?
C03M C03X C03S 120.8(6) . . ?
F005 B03Y F004 108.5(5) . . ?
F005 B03Y F008 107.7(5) . . ?
F008 B03Y F004 107.5(5) . . ?
F00A B03Y F004 110.5(5) . . ?
F00A B03Y F005 112.5(6) . . ?
F00A B03Y F008 109.8(5) . . ?
F009 B03Z F00G 108.1(7) . . ?
F00E B03Z F009 110.8(6) . . ?
F00E B03Z F00G 110.0(6) . . ?
F00E B03Z F00H 109.7(7) . . ?
F00H B03Z F009 112.4(6) . . ?
F00H B03Z F00G 105.6(6) . . ?
F00D B041 F00F 112.1(6) . . ?
F00D B041 F00J 111.9(5) . . ?
F00D B041 F017 109.5(6) . . ?
F00F B041 F017 106.7(5) . . ?
F00J B041 F00F 109.5(6) . . ?
F00J B041 F017 106.9(6) . . ?
N042 C043 C044 178.1(14) . . ?
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_1_5mj_6ns
_database_code_depnum_ccdc_archive 'CCDC 1942293'
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.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_6ns 
;
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_1_5mj_6ns 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.380 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: FCF-based   Twin Law ( 0 1-1)[ 1 4-1] Est.d BASF       0.95 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT939_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .     179.87 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT026_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        42% Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT084_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.29 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: Hirshfeld Test Diff for    C01V     --C02P     .        5.3 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: Large Hirshfeld Difference C01K     --C01M     .       0.17 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C03S Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C03M Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C043 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.157 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01116 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT369_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C023     - C02V     .       1.54 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: Large K Value in the Analysis of Variance ......    610.359 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT918_TR_2017_Fe3_390nm_1_5mj_6ns 
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          8 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 04:37 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  0.3803
_diffrn_reflns_av_unetI/netI     1.0568
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.847
_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       -31
_diffrn_reflns_number            142238
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.483
_diffrn_reflns_theta_min         1.704
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.905
_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                7482
_reflns_number_total             17636
_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         1.115
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.0125(10)
_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   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3589
_refine_ls_R_factor_gt           0.0934
_refine_ls_restrained_S_all      0.939
_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)+(0.1750P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2940
_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 0.66574(7) 0.58177(7) 0.85155(4) 0.0535(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75270(7) 0.42046(7) 0.62468(4) 0.0569(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90260(7) 0.69623(8) 0.73384(4) 0.0509(3) Uani 0.9 1 d . . P . .
F004 F 0.8662(3) 0.9515(3) 0.56825(17) 0.0751(12) Uani 1 1 d . . . . .
F005 F 0.8317(3) 0.9746(3) 0.47750(16) 0.0745(11) Uani 1 1 d . . . . .
F006 F 0.3844(3) 0.7314(3) 0.6394(2) 0.0846(13) Uani 1 1 d . . . . .
F007 F 0.2783(4) 0.6997(4) 0.55783(17) 0.0905(15) Uani 1 1 d . . . . .
F008 F 0.7071(3) 0.8888(3) 0.52412(19) 0.0818(12) Uani 1 1 d . . . . .
F009 F 0.8330(4) 0.1069(4) 0.8477(2) 0.0980(16) Uani 1 1 d . . . . .
F00A F 0.8290(4) 0.8248(4) 0.5041(2) 0.0948(15) Uani 1 1 d . . . . .
F00B F 0.4104(3) 0.6410(4) 0.56720(19) 0.0973(16) Uani 1 1 d . . . . .
N00C N 0.6632(4) 0.4679(4) 0.8884(2) 0.0548(14) Uani 1 1 d . . . . .
F00D F 1.4264(4) 0.8246(4) 0.8708(2) 0.0985(16) Uani 1 1 d . . . . .
F00E F 0.9434(4) 0.1084(4) 0.9211(2) 0.1023(17) Uani 1 1 d . . . . .
F00F F 1.2705(3) 0.7659(4) 0.8998(3) 0.1022(17) Uani 1 1 d . . . . .
F00G F 0.8034(4) 0.1529(4) 0.9323(2) 0.1035(16) Uani 1 1 d . . . . .
F00H F 0.9300(4) 0.2508(4) 0.8907(2) 0.0950(15) Uani 1 1 d . . . . .
F00I F 0.2826(4) 0.5825(4) 0.6172(2) 0.0933(14) Uani 1 1 d . . . . .
F00J F 1.3461(4) 0.9275(3) 0.9007(2) 0.0951(15) Uani 1 1 d . . . . .
N00K N 0.5423(4) 0.5649(4) 0.8893(2) 0.0571(14) Uani 1 1 d . . . . .
N00L N 0.7250(4) 0.5437(4) 0.6458(2) 0.0615(15) Uani 1 1 d . . . . .
N00M N 0.8306(4) 0.4933(4) 0.5679(2) 0.0592(15) Uani 1 1 d . . . . .
N00N N 0.6590(4) 0.6974(4) 0.8182(2) 0.0585(14) Uani 1 1 d . . . . .
N00O N 1.0311(4) 0.6503(5) 0.7465(2) 0.0645(16) Uani 1 1 d . . . . .
N00P N 0.5783(4) 0.5280(4) 0.7825(2) 0.0595(15) Uani 1 1 d . . . . .
N00Q N 0.8361(5) 0.8072(4) 0.7233(3) 0.0643(16) Uani 1 1 d . . . . .
N00R N 0.4357(4) 0.2840(4) 0.6761(2) 0.0542(13) Uani 1 1 d . . . . .
N00S N 0.7902(4) 0.5567(4) 0.8280(2) 0.0575(14) Uani 1 1 d . . . . .
N00T N 0.6439(4) 0.3154(4) 0.7196(2) 0.0589(14) Uani 1 1 d . . . . .
H00T H 0.582485 0.315914 0.708042 0.071 Uiso 1 1 calc R . . . .
N00U N 0.8862(4) 0.4385(4) 0.6575(3) 0.0628(15) Uani 1 1 d . . . . .
N00V N 0.5264(4) 0.4389(4) 0.7582(2) 0.0583(14) Uani 1 1 d . . . . .
H00V H 0.532619 0.383954 0.770032 0.070 Uiso 1 1 calc R . . . .
N00W N 0.7764(4) 0.6304(4) 0.6730(2) 0.0578(14) Uani 1 1 d . . . . .
N00X N 0.7553(4) 0.6792(4) 0.9078(2) 0.0561(14) Uani 1 1 d . . . . .
N00Y N 0.7335(4) 0.2898(4) 0.5885(2) 0.0580(14) Uani 1 1 d . . . . .
N00Z N 0.7236(4) 0.3585(4) 0.6937(2) 0.0568(14) Uani 1 1 d . . . . .
N010 N 0.5132(4) 0.2555(4) 0.8029(2) 0.0599(14) Uani 1 1 d . . . . .
N011 N 0.8697(4) 0.6032(4) 0.8006(2) 0.0568(14) Uani 1 1 d . . . . .
N012 N 0.6202(4) 0.3924(4) 0.5881(2) 0.0525(13) Uani 1 1 d . . . . .
N013 N 1.0003(4) 0.7571(5) 0.6678(3) 0.0675(17) Uani 1 1 d . . . . .
N014 N 0.9944(5) 0.8258(4) 0.7953(3) 0.0683(17) Uani 1 1 d . . . . .
N015 N 1.1154(5) 0.4897(5) 0.9600(3) 0.0722(17) Uani 1 1 d . . . . .
N016 N 0.5079(5) 0.1317(5) 0.6754(3) 0.0699(16) Uani 1 1 d . . . . .
F017 F 1.4069(4) 0.8401(4) 0.9602(2) 0.1069(17) Uani 1 1 d . . . . .
C018 C 0.5920(5) 0.2208(5) 0.8003(2) 0.0509(15) Uani 1 1 d . . . . .
C019 C 0.4839(5) 0.6234(5) 0.8883(3) 0.0557(16) Uani 1 1 d . . . . .
H019 H 0.505064 0.683866 0.871864 0.067 Uiso 1 1 calc R . . . .
C01A C 0.5435(5) 0.5885(5) 0.7526(3) 0.0547(16) Uani 1 1 d . . . . .
C01B C 0.5895(5) 0.6902(5) 0.7719(3) 0.0551(17) Uani 1 1 d . . . . .
C01C C 0.5857(5) 0.4256(5) 0.9175(3) 0.0517(15) Uani 1 1 d . . . . .
C01D C 0.8178(5) 0.4894(5) 0.8565(2) 0.0520(16) Uani 1 1 d . . . . .
C01E C 0.7415(5) 0.4309(5) 0.8879(3) 0.0539(16) Uani 1 1 d . . . . .
C01F C 0.6393(5) 0.5536(5) 0.6163(3) 0.0570(17) Uani 1 1 d . . . . .
C01G C 0.7078(5) 0.7835(5) 0.8457(3) 0.0541(16) Uani 1 1 d . . . . .
C01H C 0.3770(5) 0.2031(5) 0.6464(3) 0.0578(17) Uani 1 1 d . . . . .
N01I N 0.3593(5) 0.3293(5) 0.8094(3) 0.0727(18) Uani 1 1 d . . . . .
C01J C 0.5130(5) 0.4807(5) 0.9162(3) 0.0564(17) Uani 1 1 d . . . . .
C01K C 0.3975(5) 0.3590(5) 0.6793(3) 0.0530(16) Uani 1 1 d . . . . .
C01L C 1.1005(5) 0.5622(6) 0.9630(3) 0.0633(18) Uani 1 1 d . . . . .
C01M C 0.4621(5) 0.4469(5) 0.7122(3) 0.0593(18) Uani 1 1 d . . . . .
C01N C 0.5702(5) 0.7721(5) 0.7537(3) 0.0566(17) Uani 1 1 d . . . . .
H01N H 0.521840 0.767955 0.722539 0.068 Uiso 1 1 calc R . . . .
C01O C 0.4221(5) 0.4520(6) 0.9390(3) 0.0621(18) Uani 1 1 d . . . . .
H01O H 0.402003 0.392028 0.956021 0.074 Uiso 1 1 calc R . . . .
C01P C 0.4713(5) 0.5414(5) 0.7090(3) 0.0551(16) Uani 1 1 d . . . . .
H01P H 0.435889 0.570039 0.682551 0.066 Uiso 1 1 calc R . . . .
C01Q C 0.7627(6) 0.7936(6) 0.6796(3) 0.065(2) Uani 1 1 d . . . . .
C01R C 0.5813(5) 0.3418(5) 0.9447(3) 0.0568(17) Uani 1 1 d . . . . .
H01R H 0.525484 0.311681 0.963766 0.068 Uiso 1 1 calc R . . . .
C01S C 0.5757(5) 0.3089(5) 0.5595(3) 0.0586(18) Uani 1 1 d . . . . .
C01T C 0.4224(5) 0.1204(5) 0.6429(3) 0.0576(17) Uani 1 1 d . . . . .
C01U C 0.6902(5) 0.8673(5) 0.8278(3) 0.0618(18) Uani 1 1 d . . . . .
H01U H 0.724597 0.927843 0.847152 0.074 Uiso 1 1 calc R . . . .
C01V C 0.3927(5) 0.5970(5) 0.9108(3) 0.0607(18) Uani 1 1 d . . . . .
H01V H 0.351373 0.638250 0.908508 0.073 Uiso 1 1 calc R . . . .
C01W C 0.7226(5) 0.6913(5) 0.6575(3) 0.0579(18) Uani 1 1 d . . . . .
C01X C 0.8015(6) 0.3436(6) 0.7259(3) 0.065(2) Uani 1 1 d . . . . .
C01Y C 0.7714(5) 0.7734(5) 0.8962(3) 0.0573(17) Uani 1 1 d . . . . .
C01Z C 0.7405(5) 0.3479(5) 0.9151(2) 0.0560(17) Uani 1 1 d . . . . .
H01Z H 0.794753 0.321853 0.914166 0.067 Uiso 1 1 calc R . . . .
C020 C 0.3739(6) 0.0367(5) 0.6084(3) 0.0639(18) Uani 1 1 d . . . . .
H020 H 0.313393 0.031968 0.585341 0.077 Uiso 1 1 calc R . . . .
C021 C 0.8988(5) 0.3892(6) 0.7054(3) 0.066(2) Uani 1 1 d . . . . .
C022 C 0.6603(5) 0.3026(5) 0.9436(3) 0.0586(17) Uani 1 1 d . . . . .
H022 H 0.659228 0.245476 0.962153 0.070 Uiso 1 1 calc R . . . .
C023 C 1.1138(5) 0.6896(5) 0.7217(3) 0.0647(19) Uani 1 1 d . . . . .
C024 C 0.6354(5) 0.6456(5) 0.6231(3) 0.0585(18) Uani 1 1 d . . . . .
H024 H 0.584945 0.672058 0.607890 0.070 Uiso 1 1 calc R . . . .
C025 C 0.2821(6) 0.1934(6) 0.6211(3) 0.068(2) Uani 1 1 d . . . . .
H025 H 0.242094 0.134140 0.602155 0.081 Uiso 1 1 calc R . . . .
C026 C 0.4361(5) 0.2053(6) 0.8318(3) 0.0612(18) Uani 1 1 d . . . . .
C027 C 0.4147(6) -0.0390(6) 0.6082(3) 0.071(2) Uani 1 1 d . . . . .
H027 H 0.381838 -0.097275 0.586381 0.085 Uiso 1 1 calc R . . . .
C028 C 0.6673(6) 0.2702(5) 0.7661(3) 0.0588(18) Uani 1 1 d . . . . .
C029 C 0.3505(5) 0.2438(6) 0.8324(3) 0.0621(18) Uani 1 1 d . . . . .
C02A C 0.6219(5) 0.8622(5) 0.7812(3) 0.0632(19) Uani 1 1 d . . . . .
H02A H 0.610246 0.919502 0.768115 0.076 Uiso 1 1 calc R . . . .
C02B C 0.9112(5) 0.4864(5) 0.8498(3) 0.0547(16) Uani 1 1 d . . . . .
H02B H 0.945373 0.444111 0.865353 0.066 Uiso 1 1 calc R . . . .
C02C C 0.4304(6) 0.3566(6) 0.5331(3) 0.071(2) Uani 1 1 d . . . . .
H02C H 0.364264 0.343756 0.514627 0.085 Uiso 1 1 calc R . . . .
C02D C 0.8756(5) 0.7370(6) 0.9900(3) 0.0597(18) Uani 1 1 d . . . . .
H02D H 0.910540 0.722845 1.022706 0.072 Uiso 1 1 calc R . . . .
C02E C 1.0393(5) 0.5966(5) 0.7909(3) 0.0596(18) Uani 1 1 d . . . . .
C02F C 0.5751(5) 0.4643(5) 0.5872(3) 0.0568(17) Uani 1 1 d . . . . .
C02G C 0.8063(5) 0.6614(6) 0.9553(3) 0.0618(19) Uani 1 1 d . . . . .
H02G H 0.794905 0.596474 0.965347 0.074 Uiso 1 1 calc R . . . .
C02H C 0.4791(6) 0.4473(6) 0.5600(3) 0.0620(18) Uani 1 1 d . . . . .
H02H H 0.447076 0.496290 0.559552 0.074 Uiso 1 1 calc R . . . .
C02I C 0.3054(5) 0.3563(5) 0.6545(3) 0.0583(17) Uani 1 1 d . . . . .
H02I H 0.282095 0.410855 0.658128 0.070 Uiso 1 1 calc R . . . .
C02J C 0.8406(5) 0.8500(5) 0.9288(3) 0.0574(17) Uani 1 1 d . . . . .
H02J H 0.851849 0.914769 0.918335 0.069 Uiso 1 1 calc R . . . .
C02K C 0.6386(5) 0.2450(5) 0.5613(3) 0.0600(18) Uani 1 1 d . . . . .
C02L C 0.9323(5) 0.5219(5) 0.5809(3) 0.0639(19) Uani 1 1 d . . . . .
C02M C 0.9442(5) 0.5591(5) 0.8152(3) 0.0592(17) Uani 1 1 d . . . . .
C02N C 1.1648(6) 0.7841(5) 0.6366(3) 0.0640(19) Uani 1 1 d . . . . .
H02N H 1.229993 0.776937 0.642806 0.077 Uiso 1 1 calc R . . . .
C02O C 0.8918(5) 0.8311(5) 0.9759(3) 0.0630(19) Uani 1 1 d . . . . .
H02O H 0.938352 0.882625 0.998717 0.076 Uiso 1 1 calc R . . . .
C02P C 0.3628(5) 0.5109(6) 0.9365(3) 0.0640(19) Uani 1 1 d . . . . .
H02P H 0.301346 0.492814 0.952241 0.077 Uiso 1 1 calc R . . . .
C02Q C 0.9606(6) 0.9039(5) 0.7935(3) 0.068(2) Uani 1 1 d . . . . .
C02R C 0.9644(5) 0.4820(6) 0.6312(3) 0.069(2) Uani 1 1 d . . . . .
C02S C 0.6016(6) 0.1406(5) 0.8284(3) 0.0647(19) Uani 1 1 d . . . . .
H02S H 0.659304 0.119746 0.827218 0.078 Uiso 1 1 calc R . . . .
C02T C 0.4769(6) 0.2847(6) 0.5330(3) 0.071(2) Uani 1 1 d . . . . .
H02T H 0.443497 0.222184 0.515743 0.085 Uiso 1 1 calc R . . . .
C02U C 0.7314(6) 0.8695(5) 0.6595(3) 0.0640(19) Uani 1 1 d . . . . .
H02U H 0.678796 0.858234 0.629809 0.077 Uiso 1 1 calc R . . . .
C02V C 1.0954(5) 0.7491(5) 0.6721(3) 0.0627(18) Uani 1 1 d . . . . .
C02W C 0.9968(5) 0.9817(6) 0.8318(3) 0.0670(19) Uani 1 1 d . . . . .
H02W H 0.972468 1.035922 0.828382 0.080 Uiso 1 1 calc R . . . .
C02X C 0.7929(6) 0.5235(5) 0.5215(3) 0.0627(18) Uani 1 1 d . . . . .
H02X H 0.722214 0.500890 0.511404 0.075 Uiso 1 1 calc R . . . .
C02Y C 0.6119(6) 0.1519(6) 0.5388(3) 0.070(2) Uani 1 1 d . . . . .
H02Y H 0.545367 0.121618 0.521564 0.085 Uiso 1 1 calc R . . . .
C02Z C 1.2051(6) 0.6763(6) 0.7390(3) 0.070(2) Uani 1 1 d . . . . .
H02Z H 1.260939 0.702332 0.719141 0.084 Uiso 1 1 calc R . . . .
C030 C 1.1300(5) 0.5827(6) 0.8102(3) 0.069(2) Uani 1 1 d . . . . .
H030 H 1.134151 0.543953 0.840707 0.083 Uiso 1 1 calc R . . . .
C031 C 0.7707(5) 0.2892(5) 0.7707(3) 0.0608(18) Uani 1 1 d . . . . .
H031 H 0.811791 0.269323 0.798584 0.073 Uiso 1 1 calc R . . . .
C032 C 0.8812(5) 0.8984(6) 0.7471(3) 0.0628(18) Uani 1 1 d . . . . .
C033 C 1.2152(6) 0.6261(6) 0.7844(3) 0.0664(19) Uani 1 1 d . . . . .
H033 H 1.278840 0.620488 0.798344 0.080 Uiso 1 1 calc R . . . .
C034 C 0.8006(6) 0.2385(6) 0.5906(3) 0.0650(19) Uani 1 1 d . . . . .
H034 H 0.866498 0.267709 0.608974 0.078 Uiso 1 1 calc R . . . .
C035 C 0.5251(5) 0.0927(5) 0.8579(3) 0.0651(19) Uani 1 1 d . . . . .
H035 H 0.528807 0.037627 0.877305 0.078 Uiso 1 1 calc R . . . .
C036 C 0.8506(6) 0.9761(6) 0.7295(3) 0.070(2) Uani 1 1 d . . . . .
H036 H 0.878593 1.038039 0.748466 0.084 Uiso 1 1 calc R . . . .
C037 C 0.2455(6) 0.2731(6) 0.6238(3) 0.068(2) Uani 1 1 d . . . . .
H037 H 0.181612 0.270265 0.605194 0.081 Uiso 1 1 calc R . . . .
N038 N 0.6349(5) 0.7812(6) 1.0033(3) 0.089(2) Uani 1 1 d . . . . .
C039 C 0.7779(6) 0.9622(6) 0.6834(3) 0.071(2) Uani 1 1 d . . . . .
H039 H 0.760495 1.015769 0.668630 0.085 Uiso 1 1 calc R . . . .
C03A C 0.7765(7) 0.1457(6) 0.5669(3) 0.072(2) Uani 1 1 d . . . . .
H03A H 0.825630 0.112674 0.568594 0.087 Uiso 1 1 calc R . . . .
C03B C 0.9933(6) 0.3848(7) 0.7244(3) 0.077(2) Uani 1 1 d . . . . .
H03B H 1.002359 0.350609 0.756365 0.092 Uiso 1 1 calc R . . . .
C03C C 1.0681(6) 0.9805(6) 0.8749(4) 0.077(2) Uani 1 1 d . . . . .
H03C H 1.092372 1.033112 0.901852 0.092 Uiso 1 1 calc R . . . .
C03D C 1.1372(5) 0.8306(6) 0.5909(3) 0.0652(19) Uani 1 1 d . . . . .
H03D H 1.183276 0.855502 0.565042 0.078 Uiso 1 1 calc R . . . .
C03E C 1.1050(6) 0.9003(6) 0.8787(3) 0.072(2) Uani 1 1 d . . . . .
H03E H 1.154860 0.897161 0.907574 0.087 Uiso 1 1 calc R . . . .
C03F C 0.4426(6) 0.1256(6) 0.8590(3) 0.071(2) Uani 1 1 d . . . . .
H03F H 0.389448 0.092127 0.879075 0.086 Uiso 1 1 calc R . . . .
C03G C 1.0647(6) 0.8266(6) 0.8380(3) 0.069(2) Uani 1 1 d . . . . .
H03G H 1.088426 0.771921 0.840172 0.083 Uiso 1 1 calc R . . . .
C03H C 1.0834(6) 0.6566(6) 0.9645(3) 0.076(2) Uani 1 1 d . . . . .
H03H H 1.030249 0.657042 0.935071 0.114 Uiso 1 1 calc GR . . . .
H03N H 1.145595 0.707073 0.959039 0.114 Uiso 1 1 calc GR . . . .
H03V H 1.063040 0.669054 1.000549 0.114 Uiso 1 1 calc GR . . . .
C03I C 0.5067(7) -0.0268(6) 0.6416(4) 0.081(2) Uani 1 1 d . . . . .
H03I H 0.538142 -0.076279 0.642091 0.097 Uiso 1 1 calc R . . . .
C03J C 0.9966(6) 0.5856(6) 0.5485(3) 0.074(2) Uani 1 1 d . . . . .
H03J H 1.067450 0.606400 0.558213 0.088 Uiso 1 1 calc R . . . .
C03K C 1.0742(6) 0.4292(6) 0.6974(3) 0.077(2) Uani 1 1 d . . . . .
H03K H 1.138859 0.425154 0.710564 0.093 Uiso 1 1 calc R . . . .
C03L C 0.6823(7) 0.1017(6) 0.5411(3) 0.073(2) Uani 1 1 d . . . . .
H03L H 0.664668 0.037674 0.524923 0.088 Uiso 1 1 calc R . . . .
C03M C 0.1985(5) 0.3262(6) 0.8350(3) 0.068(2) Uani 1 1 d . . . . .
H03M H 0.147393 0.356494 0.835466 0.082 Uiso 1 1 calc R . . . .
C03N C 0.6392(6) 0.8569(7) 0.9915(3) 0.078(2) Uani 1 1 d . . . . .
C03O C 0.9765(6) 0.8013(6) 0.6225(3) 0.072(2) Uani 1 1 d . . . . .
H03O H 0.910446 0.806579 0.616431 0.086 Uiso 1 1 calc R . . . .
C03P C 0.9533(7) 0.6168(6) 0.5021(3) 0.080(2) Uani 1 1 d . . . . .
H03P H 0.995112 0.660826 0.479936 0.096 Uiso 1 1 calc R . . . .
C03Q C 0.2813(6) 0.3663(7) 0.8110(3) 0.081(2) Uani 1 1 d . . . . .
H03Q H 0.286190 0.425358 0.793758 0.097 Uiso 1 1 calc R . . . .
C03R C 0.8513(6) 0.5862(6) 0.4870(3) 0.070(2) Uani 1 1 d . . . . .
H03R H 0.821828 0.606809 0.454477 0.085 Uiso 1 1 calc R . . . .
C03S C 0.2661(6) 0.2001(7) 0.8580(4) 0.096(3) Uani 1 1 d . . . . .
H03S H 0.261361 0.141148 0.875410 0.115 Uiso 1 1 calc R . . . .
C03T C 1.0619(5) 0.4809(6) 0.6501(3) 0.071(2) Uani 1 1 d . . . . .
H03T H 1.117731 0.513890 0.631805 0.085 Uiso 1 1 calc R . . . .
C03U C 0.5506(6) 0.0594(6) 0.6737(4) 0.078(2) Uani 1 1 d . . . . .
H03U H 0.613262 0.068046 0.695463 0.093 Uiso 1 1 calc R . . . .
B03V B 0.3394(6) 0.6645(6) 0.5949(3) 0.061(2) Uani 1 1 d . . . . .
C03W C 1.0427(6) 0.8398(6) 0.5839(3) 0.073(2) Uani 1 1 d . . . . .
H03W H 1.022399 0.871866 0.553328 0.088 Uiso 1 1 calc R . . . .
C03X C 0.1898(7) 0.2393(7) 0.8589(4) 0.092(3) Uani 1 1 d . . . . .
H03X H 0.131540 0.207489 0.875766 0.110 Uiso 1 1 calc R . . . .
B03Y B 0.8098(7) 0.9105(7) 0.5169(4) 0.068(2) Uani 1 1 d . . . . .
B03Z B 0.8760(8) 0.1529(7) 0.8987(4) 0.073(2) Uani 1 1 d . . . . .
C040 C 0.6413(7) 0.9548(6) 0.9745(4) 0.089(3) Uani 1 1 d . . . . .
H04A H 0.602365 0.949609 0.938051 0.134 Uiso 1 1 calc GR . . . .
H04B H 0.710963 0.994217 0.972725 0.134 Uiso 1 1 calc GR . . . .
H04C H 0.611837 0.985463 1.001674 0.134 Uiso 1 1 calc GR . . . .
B041 B 1.3602(7) 0.8396(8) 0.9081(4) 0.077(3) Uani 1 1 d . . . . .
N042 N 1.2036(9) 0.9998(13) 0.7504(6) 0.202(8) Uani 1 1 d . . . . .
C043 C 1.2690(11) 0.9673(11) 0.7546(4) 0.124(5) Uani 1 1 d . . . . .
C044 C 1.3569(11) 0.9292(10) 0.7559(5) 0.146(5) Uani 1 1 d . . . . .
H04D H 1.353319 0.893233 0.720796 0.218 Uiso 1 1 calc GR . . . .
H04E H 1.355564 0.886053 0.786441 0.218 Uiso 1 1 calc GR . . . .
H04F H 1.419433 0.983367 0.761447 0.218 Uiso 1 1 calc GR . . . .
N045 N 0.9918(9) 1.1953(11) 0.6521(9) 0.245(10) Uani 1 1 d . . . . .
C046 C 1.0562(9) 1.0522(8) 0.6485(6) 0.154(6) Uani 1 1 d . . . . .
H04G H 1.072953 1.048673 0.610604 0.231 Uiso 1 1 calc GR . . . .
H04H H 1.003770 0.992773 0.655027 0.231 Uiso 1 1 calc GR . . . .
H04I H 1.116349 1.059478 0.674790 0.231 Uiso 1 1 calc GR . . . .
C047 C 1.0221(11) 1.1305(10) 0.6557(9) 0.196(9) 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(6) . ?
Fe01 N00K 2.003(5) . ?
Fe01 N00N 1.903(6) . ?
Fe01 N00P 1.964(6) . ?
Fe01 N00S 2.027(5) . ?
Fe01 N00X 1.980(6) . ?
Fe02 N00L 2.010(6) . ?
Fe02 N00M 1.979(5) . ?
Fe02 N00U 1.897(6) . ?
Fe02 N00Y 2.002(6) . ?
Fe02 N00Z 1.947(5) . ?
Fe02 N012 1.895(5) . ?
Fe03 N00O 2.102(6) . ?
Fe03 N00Q 2.100(6) . ?
Fe03 N00W 2.144(6) . ?
Fe03 N011 2.136(6) . ?
Fe03 N013 2.248(6) . ?
Fe03 N014 2.329(7) . ?
F004 B03Y 1.417(9) . ?
F005 B03Y 1.347(10) . ?
F006 B03V 1.396(10) . ?
F007 B03V 1.390(9) . ?
F008 B03Y 1.412(10) . ?
F009 B03Z 1.379(10) . ?
F00A B03Y 1.387(10) . ?
F00B B03V 1.379(9) . ?
N00C C01C 1.359(8) . ?
N00C C01E 1.364(8) . ?
F00D B041 1.424(10) . ?
F00E B03Z 1.374(10) . ?
F00F B041 1.377(11) . ?
F00G B03Z 1.374(10) . ?
F00H B03Z 1.424(11) . ?
F00I B03V 1.379(9) . ?
F00J B041 1.363(11) . ?
N00K C019 1.347(8) . ?
N00K C01J 1.372(9) . ?
N00L N00W 1.360(8) . ?
N00L C01F 1.383(9) . ?
N00M C02L 1.361(9) . ?
N00M C02X 1.335(9) . ?
N00N C01B 1.391(9) . ?
N00N C01G 1.351(9) . ?
N00O C023 1.345(9) . ?
N00O C02E 1.360(9) . ?
N00P N00V 1.362(8) . ?
N00P C01A 1.323(8) . ?
N00Q C01Q 1.366(9) . ?
N00Q C032 1.367(10) . ?
N00R C01H 1.352(9) . ?
N00R C01K 1.356(8) . ?
N00S N011 1.369(8) . ?
N00S C01D 1.336(8) . ?
N00T N00Z 1.337(7) . ?
N00T C028 1.381(8) . ?
N00U C021 1.404(10) . ?
N00U C02R 1.330(9) . ?
N00V C01M 1.390(9) . ?
N00W C01W 1.361(8) . ?
N00X C01Y 1.359(9) . ?
N00X C02G 1.365(8) . ?
N00Y C02K 1.381(9) . ?
N00Y C034 1.366(8) . ?
N00Z C01X 1.352(9) . ?
N010 C018 1.355(8) . ?
N010 C026 1.381(9) . ?
N011 C02M 1.402(8) . ?
N012 C01S 1.325(9) . ?
N012 C02F 1.376(8) . ?
N013 C02V 1.369(8) . ?
N013 C03O 1.350(9) . ?
N014 C02Q 1.356(9) . ?
N014 C03G 1.351(9) . ?
N015 C01L 1.136(9) . ?
N016 C01T 1.329(9) . ?
N016 C03U 1.358(9) . ?
F017 B041 1.363(11) . ?
C018 C028 1.444(9) . ?
C018 C02S 1.397(9) . ?
C019 C01V 1.398(9) . ?
C01A C01B 1.464(10) . ?
C01A C01P 1.392(9) . ?
C01B C01N 1.370(9) . ?
C01C C01J 1.475(9) . ?
C01C C01R 1.386(9) . ?
C01D C01E 1.454(9) . ?
C01D C02B 1.352(9) . ?
C01E C01Z 1.384(9) . ?
C01F C024 1.360(10) . ?
C01F C02F 1.451(10) . ?
C01G C01U 1.384(9) . ?
C01G C01Y 1.476(10) . ?
C01H C01T 1.524(9) . ?
C01H C025 1.373(10) . ?
N01I C029 1.352(9) . ?
N01I C03Q 1.362(9) . ?
C01J C01O 1.397(9) . ?
C01K C01M 1.480(10) . ?
C01K C02I 1.356(9) . ?
C01L C03H 1.461(11) . ?
C01M C01P 1.343(9) . ?
C01N C02A 1.403(10) . ?
C01O C02P 1.361(9) . ?
C01Q C01W 1.486(10) . ?
C01Q C02U 1.384(10) . ?
C01R C022 1.395(9) . ?
C01S C02K 1.460(10) . ?
C01S C02T 1.402(10) . ?
C01T C020 1.406(10) . ?
C01U C02A 1.389(10) . ?
C01V C02P 1.379(10) . ?
C01W C024 1.380(10) . ?
C01X C021 1.473(11) . ?
C01X C031 1.391(10) . ?
C01Y C02J 1.397(10) . ?
C01Z C022 1.387(9) . ?
C020 C027 1.384(10) . ?
C021 C03B 1.380(10) . ?
C023 C02V 1.545(10) . ?
C023 C02Z 1.377(10) . ?
C025 C037 1.403(10) . ?
C026 C029 1.472(9) . ?
C026 C03F 1.369(10) . ?
C027 C03I 1.411(10) . ?
C028 C031 1.387(10) . ?
C029 C03S 1.387(10) . ?
C02B C02M 1.366(10) . ?
C02C C02H 1.396(11) . ?
C02C C02T 1.389(11) . ?
C02D C02G 1.414(10) . ?
C02D C02O 1.373(10) . ?
C02E C02M 1.475(10) . ?
C02E C030 1.384(10) . ?
C02F C02H 1.385(9) . ?
C02I C037 1.391(10) . ?
C02J C02O 1.364(9) . ?
C02K C02Y 1.373(10) . ?
C02L C02R 1.452(11) . ?
C02L C03J 1.406(10) . ?
C02N C02V 1.362(10) . ?
C02N C03D 1.393(10) . ?
C02Q C02W 1.380(11) . ?
C02Q C032 1.481(11) . ?
C02R C03T 1.402(10) . ?
C02S C035 1.375(9) . ?
C02U C039 1.388(11) . ?
C02W C03C 1.375(11) . ?
C02X C03R 1.391(9) . ?
C02Y C03L 1.391(10) . ?
C02Z C033 1.355(10) . ?
C030 C033 1.395(10) . ?
C032 C036 1.384(10) . ?
C034 C03A 1.381(10) . ?
C035 C03F 1.382(9) . ?
C036 C039 1.401(10) . ?
N038 C03N 1.128(11) . ?
C03A C03L 1.359(11) . ?
C03B C03K 1.369(11) . ?
C03C C03E 1.411(11) . ?
C03D C03W 1.367(9) . ?
C03E C03G 1.382(11) . ?
C03I C03U 1.393(11) . ?
C03J C03P 1.375(11) . ?
C03K C03T 1.411(11) . ?
C03M C03Q 1.336(11) . ?
C03M C03X 1.379(12) . ?
C03N C040 1.481(12) . ?
C03O C03W 1.400(10) . ?
C03P C03R 1.372(11) . ?
C03S C03X 1.360(11) . ?
N042 C043 1.149(18) . ?
C043 C044 1.497(18) . ?
N045 C047 1.145(16) . ?
C046 C047 1.375(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe01 N00K 80.4(2) . . ?
N00C Fe01 N00N 174.8(2) . . ?
N00C Fe01 N00P 101.3(2) . . ?
N00C Fe01 N00S 79.3(2) . . ?
N00C Fe01 N00X 99.3(2) . . ?
N00K Fe01 N00S 159.7(2) . . ?
N00N Fe01 N00K 94.5(2) . . ?
N00N Fe01 N00P 79.3(3) . . ?
N00N Fe01 N00S 105.8(2) . . ?
N00N Fe01 N00X 80.2(2) . . ?
N00P Fe01 N00K 88.6(2) . . ?
N00P Fe01 N00S 95.9(2) . . ?
N00P Fe01 N00X 159.4(2) . . ?
N00X Fe01 N00K 94.8(2) . . ?
N00X Fe01 N00S 87.9(2) . . ?
N00M Fe02 N00L 86.9(2) . . ?
N00M Fe02 N00Y 95.0(2) . . ?
N00U Fe02 N00L 104.3(3) . . ?
N00U Fe02 N00M 79.0(3) . . ?
N00U Fe02 N00Y 95.6(2) . . ?
N00U Fe02 N00Z 80.9(3) . . ?
N00Y Fe02 N00L 160.0(3) . . ?
N00Z Fe02 N00L 96.4(2) . . ?
N00Z Fe02 N00M 159.9(3) . . ?
N00Z Fe02 N00Y 88.6(2) . . ?
N012 Fe02 N00L 80.9(2) . . ?
N012 Fe02 N00M 100.4(2) . . ?
N012 Fe02 N00U 174.7(2) . . ?
N012 Fe02 N00Y 79.2(2) . . ?
N012 Fe02 N00Z 99.8(2) . . ?
N00O Fe03 N00W 124.1(2) . . ?
N00O Fe03 N011 77.8(2) . . ?
N00O Fe03 N013 72.4(2) . . ?
N00O Fe03 N014 84.8(2) . . ?
N00Q Fe03 N00O 150.5(3) . . ?
N00Q Fe03 N00W 77.9(2) . . ?
N00Q Fe03 N011 119.9(2) . . ?
N00Q Fe03 N013 89.1(2) . . ?
N00Q Fe03 N014 72.3(2) . . ?
N00W Fe03 N013 91.5(2) . . ?
N00W Fe03 N014 150.1(2) . . ?
N011 Fe03 N00W 101.7(2) . . ?
N011 Fe03 N013 149.9(2) . . ?
N011 Fe03 N014 91.0(2) . . ?
N013 Fe03 N014 90.6(2) . . ?
C01C N00C Fe01 120.0(4) . . ?
C01C N00C C01E 120.0(6) . . ?
C01E N00C Fe01 120.0(4) . . ?
C019 N00K Fe01 127.4(5) . . ?
C019 N00K C01J 118.1(5) . . ?
C01J N00K Fe01 114.4(4) . . ?
N00W N00L Fe02 137.4(5) . . ?
N00W N00L C01F 107.9(6) . . ?
C01F N00L Fe02 113.1(5) . . ?
C02L N00M Fe02 115.4(5) . . ?
C02X N00M Fe02 126.3(5) . . ?
C02X N00M C02L 118.1(6) . . ?
C01B N00N Fe01 118.7(5) . . ?
C01G N00N Fe01 118.9(5) . . ?
C01G N00N C01B 121.3(6) . . ?
C023 N00O Fe03 122.6(5) . . ?
C023 N00O C02E 118.1(6) . . ?
C02E N00O Fe03 117.4(4) . . ?
N00V N00P Fe01 137.5(5) . . ?
C01A N00P Fe01 117.2(5) . . ?
C01A N00P N00V 104.3(6) . . ?
C01Q N00Q Fe03 116.3(5) . . ?
C01Q N00Q C032 119.1(7) . . ?
C032 N00Q Fe03 122.0(5) . . ?
C01H N00R C01K 116.8(6) . . ?
N011 N00S Fe01 137.8(4) . . ?
C01D N00S Fe01 113.7(4) . . ?
C01D N00S N011 106.3(5) . . ?
N00Z N00T C028 113.4(6) . . ?
C021 N00U Fe02 117.3(5) . . ?
C02R N00U Fe02 121.0(6) . . ?
C02R N00U C021 120.7(6) . . ?
N00P N00V C01M 110.6(6) . . ?
N00L N00W Fe03 141.4(5) . . ?
N00L N00W C01W 105.4(6) . . ?
C01W N00W Fe03 112.9(5) . . ?
C01Y N00X Fe01 116.2(5) . . ?
C01Y N00X C02G 116.9(6) . . ?
C02G N00X Fe01 126.8(5) . . ?
C02K N00Y Fe02 115.1(4) . . ?
C034 N00Y Fe02 127.7(5) . . ?
C034 N00Y C02K 117.1(6) . . ?
N00T N00Z Fe02 138.9(5) . . ?
N00T N00Z C01X 103.8(6) . . ?
C01X N00Z Fe02 117.0(5) . . ?
C018 N010 C026 118.1(6) . . ?
N00S N011 Fe03 139.8(4) . . ?
N00S N011 C02M 105.8(5) . . ?
C02M N011 Fe03 112.9(4) . . ?
C01S N012 Fe02 120.9(5) . . ?
C01S N012 C02F 120.3(6) . . ?
C02F N012 Fe02 118.4(5) . . ?
C02V N013 Fe03 118.5(5) . . ?
C03O N013 Fe03 127.6(4) . . ?
C03O N013 C02V 113.9(6) . . ?
C02Q N014 Fe03 114.8(5) . . ?
C03G N014 Fe03 128.0(5) . . ?
C03G N014 C02Q 116.2(7) . . ?
C01T N016 C03U 117.8(7) . . ?
N010 C018 C028 116.7(6) . . ?
N010 C018 C02S 122.9(6) . . ?
C02S C018 C028 120.3(6) . . ?
N00K C019 C01V 121.4(6) . . ?
N00P C01A C01B 113.6(6) . . ?
N00P C01A C01P 112.7(6) . . ?
C01P C01A C01B 133.7(6) . . ?
N00N C01B C01A 109.8(6) . . ?
C01N C01B N00N 119.3(7) . . ?
C01N C01B C01A 130.7(7) . . ?
N00C C01C C01J 111.5(6) . . ?
N00C C01C C01R 121.5(6) . . ?
C01R C01C C01J 127.1(6) . . ?
N00S C01D C01E 114.4(5) . . ?
N00S C01D C02B 114.1(6) . . ?
C02B C01D C01E 131.4(6) . . ?
N00C C01E C01D 110.9(6) . . ?
N00C C01E C01Z 120.3(6) . . ?
C01Z C01E C01D 128.8(6) . . ?
N00L C01F C02F 113.4(6) . . ?
C024 C01F N00L 110.7(7) . . ?
C024 C01F C02F 135.9(7) . . ?
N00N C01G C01U 120.3(7) . . ?
N00N C01G C01Y 112.3(6) . . ?
C01U C01G C01Y 127.2(7) . . ?
N00R C01H C01T 115.6(6) . . ?
N00R C01H C025 123.5(7) . . ?
C025 C01H C01T 120.9(7) . . ?
C029 N01I C03Q 117.2(7) . . ?
N00K C01J C01C 113.2(6) . . ?
N00K C01J C01O 121.8(6) . . ?
C01O C01J C01C 124.9(7) . . ?
N00R C01K C01M 116.3(6) . . ?
N00R C01K C02I 123.6(6) . . ?
C02I C01K C01M 120.1(6) . . ?
N015 C01L C03H 177.4(8) . . ?
N00V C01M C01K 120.2(6) . . ?
C01P C01M N00V 106.9(7) . . ?
C01P C01M C01K 132.9(7) . . ?
C01B C01N C02A 119.9(7) . . ?
C02P C01O C01J 119.2(7) . . ?
C01M C01P C01A 105.5(6) . . ?
N00Q C01Q C01W 112.8(6) . . ?
N00Q C01Q C02U 121.7(7) . . ?
C02U C01Q C01W 125.5(8) . . ?
C01C C01R C022 118.8(6) . . ?
N012 C01S C02K 112.6(6) . . ?
N012 C01S C02T 122.5(7) . . ?
C02T C01S C02K 124.9(7) . . ?
N016 C01T C01H 115.9(7) . . ?
N016 C01T C020 122.9(7) . . ?
C020 C01T C01H 121.2(7) . . ?
C01G C01U C02A 119.5(7) . . ?
C02P C01V C019 119.7(6) . . ?
N00W C01W C01Q 117.8(7) . . ?
N00W C01W C024 112.7(6) . . ?
C024 C01W C01Q 129.5(6) . . ?
N00Z C01X C021 112.5(7) . . ?
N00Z C01X C031 112.2(6) . . ?
C031 C01X C021 135.2(7) . . ?
N00X C01Y C01G 111.8(6) . . ?
N00X C01Y C02J 122.9(7) . . ?
C02J C01Y C01G 125.3(7) . . ?
C01E C01Z C022 120.1(6) . . ?
C027 C020 C01T 119.6(7) . . ?
N00U C021 C01X 111.0(6) . . ?
C03B C021 N00U 119.1(7) . . ?
C03B C021 C01X 129.8(8) . . ?
C01Z C022 C01R 119.3(6) . . ?
N00O C023 C02V 113.3(6) . . ?
N00O C023 C02Z 122.5(7) . . ?
C02Z C023 C02V 124.1(7) . . ?
C01F C024 C01W 103.2(6) . . ?
C01H C025 C037 118.5(8) . . ?
N010 C026 C029 116.6(6) . . ?
C03F C026 N010 120.2(6) . . ?
C03F C026 C029 123.2(7) . . ?
C020 C027 C03I 117.9(8) . . ?
N00T C028 C018 122.1(6) . . ?
N00T C028 C031 105.1(6) . . ?
C031 C028 C018 132.7(6) . . ?
N01I C029 C026 116.9(6) . . ?
N01I C029 C03S 119.4(7) . . ?
C03S C029 C026 123.6(7) . . ?
C01U C02A C01N 119.7(7) . . ?
C01D C02B C02M 103.1(6) . . ?
C02T C02C C02H 121.1(8) . . ?
C02O C02D C02G 119.3(7) . . ?
N00O C02E C02M 113.0(6) . . ?
N00O C02E C030 121.2(7) . . ?
C030 C02E C02M 125.7(7) . . ?
N012 C02F C01F 112.4(6) . . ?
N012 C02F C02H 120.1(7) . . ?
C02H C02F C01F 127.4(7) . . ?
N00X C02G C02D 121.9(7) . . ?
C02F C02H C02C 118.7(7) . . ?
C01K C02I C037 119.5(7) . . ?
C02O C02J C01Y 119.4(7) . . ?
N00Y C02K C01S 111.9(6) . . ?
C02Y C02K N00Y 121.4(7) . . ?
C02Y C02K C01S 126.7(7) . . ?
N00M C02L C02R 113.0(6) . . ?
N00M C02L C03J 121.7(7) . . ?
C03J C02L C02R 125.2(7) . . ?
N011 C02M C02E 116.7(6) . . ?
C02B C02M N011 110.6(6) . . ?
C02B C02M C02E 132.7(6) . . ?
C02V C02N C03D 118.0(6) . . ?
C02J C02O C02D 119.5(7) . . ?
C01O C02P C01V 119.6(7) . . ?
N014 C02Q C02W 122.7(8) . . ?
N014 C02Q C032 114.3(7) . . ?
C02W C02Q C032 122.9(7) . . ?
N00U C02R C02L 110.8(6) . . ?
N00U C02R C03T 121.6(8) . . ?
C03T C02R C02L 127.5(7) . . ?
C035 C02S C018 118.0(7) . . ?
C02C C02T C01S 116.8(8) . . ?
C01Q C02U C039 119.1(8) . . ?
N013 C02V C023 111.0(6) . . ?
C02N C02V N013 125.9(7) . . ?
C02N C02V C023 123.0(6) . . ?
C03C C02W C02Q 119.8(7) . . ?
N00M C02X C03R 123.8(7) . . ?
C02K C02Y C03L 120.1(8) . . ?
C033 C02Z C023 120.0(7) . . ?
C02E C030 C033 119.5(7) . . ?
C028 C031 C01X 105.4(6) . . ?
N00Q C032 C02Q 114.0(7) . . ?
N00Q C032 C036 121.3(7) . . ?
C036 C032 C02Q 124.7(8) . . ?
C02Z C033 C030 118.5(7) . . ?
N00Y C034 C03A 122.5(7) . . ?
C02S C035 C03F 119.3(7) . . ?
C032 C036 C039 119.0(8) . . ?
C02I C037 C025 118.1(7) . . ?
C02U C039 C036 119.5(7) . . ?
C03L C03A C034 119.8(7) . . ?
C03K C03B C021 120.5(8) . . ?
C02W C03C C03E 119.4(8) . . ?
C03W C03D C02N 118.9(7) . . ?
C03G C03E C03C 116.3(8) . . ?
C026 C03F C035 121.3(7) . . ?
N014 C03G C03E 125.5(7) . . ?
C03U C03I C027 118.6(8) . . ?
C03P C03J C02L 117.5(8) . . ?
C03B C03K C03T 120.3(8) . . ?
C03A C03L C02Y 119.0(8) . . ?
C03Q C03M C03X 117.8(7) . . ?
N038 C03N C040 177.9(11) . . ?
N013 C03O C03W 124.2(7) . . ?
C03R C03P C03J 121.9(8) . . ?
C03M C03Q N01I 125.2(8) . . ?
C03P C03R C02X 116.9(7) . . ?
C03X C03S C029 121.7(8) . . ?
C02R C03T C03K 117.8(7) . . ?
N016 C03U C03I 123.1(8) . . ?
F007 B03V F006 111.2(6) . . ?
F00B B03V F006 111.5(7) . . ?
F00B B03V F007 109.2(6) . . ?
F00I B03V F006 106.2(6) . . ?
F00I B03V F007 110.1(7) . . ?
F00I B03V F00B 108.7(7) . . ?
C03D C03W C03O 119.0(7) . . ?
C03S C03X C03M 118.7(8) . . ?
F005 B03Y F004 110.0(7) . . ?
F005 B03Y F008 109.6(7) . . ?
F005 B03Y F00A 112.6(7) . . ?
F008 B03Y F004 107.3(6) . . ?
F00A B03Y F004 108.9(6) . . ?
F00A B03Y F008 108.5(8) . . ?
F009 B03Z F00H 108.7(7) . . ?
F00E B03Z F009 108.2(6) . . ?
F00E B03Z F00H 108.2(8) . . ?
F00G B03Z F009 110.8(8) . . ?
F00G B03Z F00E 112.8(8) . . ?
F00G B03Z F00H 108.1(7) . . ?
F00F B041 F00D 109.9(8) . . ?
F00J B041 F00D 109.5(7) . . ?
F00J B041 F00F 111.3(8) . . ?
F00J B041 F017 108.7(9) . . ?
F017 B041 F00D 106.7(7) . . ?
F017 B041 F00F 110.5(7) . . ?
N042 C043 C044 175.2(16) . . ?
N045 C047 C046 168(3) . . ?

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

data_TR_2017_Fe3_390nm_1_5mj_1ns
_database_code_depnum_ccdc_archive 'CCDC 1942306'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_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_1_5mj_1ns 
;
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_PLAT094_TR_2017_Fe3_390nm_1_5mj_1ns 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.33 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_1ns 
;
PROBLEM: Hirshfeld Test Diff for    N00M     --C02L     .        6.3 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_TR_2017_Fe3_390nm_1_5mj_1ns 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C03M Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_1ns 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C043 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_1ns 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.148 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_1ns 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00682 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT369_TR_2017_Fe3_390nm_1_5mj_1ns 
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C01H     - C01T     .       1.54 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_1ns 
;
PROBLEM: Large K Value in the Analysis of Variance ......    200.852 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT918_TR_2017_Fe3_390nm_1_5mj_1ns 
;
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 04:56 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 H61 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H73 B4 F16 Fe2.92 N28'
_chemical_formula_weight         2177.18
_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   0.801
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    0.827
_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             2218
_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  0.2926
_diffrn_reflns_av_unetI/netI     0.4647
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            192652
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.483
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.864
_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                9850
_reflns_number_total             17990
_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         1.243
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0062(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   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2358
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      0.996
_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)+(0.1362P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2254
_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(0.92)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), 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) 0.58189(4) 0.85157(2) 0.0496(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75312(5) 0.42059(4) 0.62467(2) 0.0526(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90286(5) 0.69629(5) 0.73362(3) 0.0484(2) Uani 0.92 1 d . . P . .
F004 F 0.8658(2) 0.95075(19) 0.56806(11) 0.0690(7) Uani 1 1 d . . . . .
F005 F 0.8310(2) 0.97447(19) 0.47689(11) 0.0702(7) Uani 1 1 d . . . . .
F006 F 0.3843(2) 0.7320(2) 0.63887(13) 0.0817(8) Uani 1 1 d . . . . .
F007 F 0.2793(3) 0.6994(2) 0.55848(12) 0.0850(9) Uani 1 1 d . . . . .
F008 F 0.7063(2) 0.8879(2) 0.52359(12) 0.0796(8) Uani 1 1 d . . . . .
F009 F 0.8324(2) 0.1066(2) 0.84688(14) 0.0902(10) Uani 1 1 d . . . . .
F00A F 0.8286(3) 0.8247(2) 0.50348(13) 0.0909(10) Uani 1 1 d . . . . .
F00B F 0.4096(2) 0.6397(3) 0.56733(13) 0.0910(10) Uani 1 1 d . . . . .
N00C N 0.6632(3) 0.4675(2) 0.88890(14) 0.0490(8) Uani 1 1 d . . . . .
F00D F 1.4257(3) 0.8246(3) 0.87041(14) 0.0966(11) Uani 1 1 d . . . . .
F00E F 0.9453(3) 0.1099(3) 0.92106(13) 0.0982(11) Uani 1 1 d . . . . .
F00F F 1.2721(2) 0.7659(2) 0.90032(17) 0.0968(11) Uani 1 1 d . . . . .
F00G F 0.8046(3) 0.1532(2) 0.93222(15) 0.0964(10) Uani 1 1 d . . . . .
F00H F 0.9290(2) 0.2499(2) 0.89128(15) 0.0912(10) Uani 1 1 d . . . . .
F00I F 0.2830(2) 0.5827(2) 0.61752(14) 0.0905(10) Uani 1 1 d . . . . .
F00J F 1.3447(2) 0.9270(2) 0.90017(15) 0.0898(10) Uani 1 1 d . . . . .
N00K N 0.5415(3) 0.5640(2) 0.88936(14) 0.0500(8) Uani 1 1 d . . . . .
N00L N 0.7252(3) 0.5427(3) 0.64660(13) 0.0508(8) Uani 1 1 d . . . . .
N00M N 0.8296(3) 0.4928(3) 0.56727(15) 0.0570(9) Uani 1 1 d . . . . .
N00N N 0.6588(3) 0.6973(2) 0.81880(14) 0.0508(8) Uani 1 1 d . . . . .
N00O N 1.0320(3) 0.6494(3) 0.74603(15) 0.0551(9) Uani 1 1 d . . . . .
N00P N 0.5770(2) 0.5260(2) 0.78299(14) 0.0464(8) Uani 1 1 d . . . . .
N00Q N 0.8362(3) 0.8074(3) 0.72198(16) 0.0598(9) Uani 1 1 d . . . . .
N00R N 0.4367(3) 0.2844(3) 0.67553(14) 0.0537(9) Uani 1 1 d . . . . .
N00S N 0.7899(3) 0.5577(3) 0.82801(14) 0.0514(8) Uani 1 1 d . . . . .
N00T N 0.6429(3) 0.3146(3) 0.72031(14) 0.0540(9) Uani 1 1 d . . . . .
H00T H 0.581269 0.314264 0.708845 0.065 Uiso 1 1 calc R . . . .
N00U N 0.8855(3) 0.4359(3) 0.65819(15) 0.0569(9) Uani 1 1 d . . . . .
N00V N 0.5270(3) 0.4385(2) 0.75819(14) 0.0510(8) Uani 1 1 d . . . . .
N00W N 0.7774(3) 0.6308(2) 0.67226(13) 0.0516(8) Uani 1 1 d . . . . .
N00X N 0.7551(3) 0.6784(2) 0.90839(14) 0.0516(8) Uani 1 1 d . . . . .
N00Y N 0.7339(3) 0.2893(3) 0.58828(15) 0.0599(10) Uani 1 1 d . . . . .
N00Z N 0.7238(3) 0.3578(2) 0.69463(14) 0.0527(9) Uani 1 1 d . . . . .
N010 N 0.5137(3) 0.2545(2) 0.80343(14) 0.0528(9) Uani 1 1 d . . . . .
N011 N 0.8706(3) 0.6030(3) 0.80046(13) 0.0509(8) Uani 1 1 d . . . . .
N012 N 0.6205(3) 0.3947(3) 0.58697(15) 0.0558(9) Uani 1 1 d . . . . .
N013 N 1.0010(3) 0.7567(3) 0.66663(16) 0.0621(10) Uani 1 1 d . . . . .
N014 N 0.9934(3) 0.8250(3) 0.79531(17) 0.0614(10) Uani 1 1 d . . . . .
N015 N 1.1152(3) 0.4888(3) 0.96027(18) 0.0689(11) Uani 1 1 d . . . . .
N016 N 0.5075(3) 0.1311(3) 0.67591(17) 0.0650(10) Uani 1 1 d . . . . .
F017 F 1.4074(3) 0.8404(3) 0.95988(15) 0.1058(11) Uani 1 1 d . . . . .
C018 C 0.5918(3) 0.2209(3) 0.80050(17) 0.0500(10) Uani 1 1 d . . . . .
C019 C 0.4810(3) 0.6217(3) 0.88826(17) 0.0517(10) Uani 1 1 d . . . . .
H019 H 0.501093 0.681454 0.871017 0.062 Uiso 1 1 calc R . . . .
C01A C 0.5454(3) 0.5916(3) 0.75246(17) 0.0501(10) Uani 1 1 d . . . . .
C01B C 0.5913(3) 0.6909(3) 0.77285(17) 0.0511(10) Uani 1 1 d . . . . .
C01C C 0.5853(3) 0.4248(3) 0.91755(17) 0.0513(10) Uani 1 1 d . . . . .
C01D C 0.8172(3) 0.4875(3) 0.85637(17) 0.0503(10) Uani 1 1 d . . . . .
C01E C 0.7407(3) 0.4300(3) 0.88871(17) 0.0502(10) Uani 1 1 d . . . . .
C01F C 0.6394(3) 0.5525(3) 0.61752(18) 0.0535(10) Uani 1 1 d . . . . .
C01G C 0.7076(3) 0.7833(3) 0.84570(17) 0.0538(10) Uani 1 1 d . . . . .
C01H C 0.3768(3) 0.2035(3) 0.64661(17) 0.0523(10) Uani 1 1 d . . . . .
N01I N 0.3599(3) 0.3290(3) 0.81003(18) 0.0702(11) Uani 1 1 d . . . . .
C01J C 0.5126(3) 0.4799(3) 0.91553(17) 0.0515(10) Uani 1 1 d . . . . .
C01K C 0.3999(3) 0.3596(3) 0.67930(17) 0.0515(10) Uani 1 1 d . . . . .
C01L C 1.1019(3) 0.5634(4) 0.96267(19) 0.0606(12) Uani 1 1 d . . . . .
C01M C 0.4635(3) 0.4475(3) 0.71363(18) 0.0543(10) Uani 1 1 d . . . . .
C01N C 0.5708(3) 0.7728(3) 0.75340(18) 0.0552(11) Uani 1 1 d . . . . .
H01N H 0.523454 0.768478 0.721749 0.066 Uiso 1 1 calc R . . . .
C01O C 0.4229(3) 0.4514(3) 0.93921(17) 0.0542(10) Uani 1 1 d . . . . .
H01O H 0.404291 0.392378 0.957245 0.065 Uiso 1 1 calc R . . . .
C01P C 0.4720(3) 0.5429(3) 0.70843(17) 0.0529(10) Uani 1 1 d . . . . .
H01P H 0.436644 0.570399 0.681341 0.063 Uiso 1 1 calc R . . . .
C01Q C 0.7622(4) 0.7929(3) 0.67999(19) 0.0587(11) Uani 1 1 d . . . . .
C01R C 0.5813(3) 0.3419(3) 0.94471(17) 0.0539(11) Uani 1 1 d . . . . .
H01R H 0.525410 0.311536 0.963652 0.065 Uiso 1 1 calc R . . . .
C01S C 0.5736(3) 0.3065(3) 0.55952(18) 0.0569(11) Uani 1 1 d . . . . .
C01T C 0.4221(3) 0.1198(3) 0.64381(18) 0.0535(10) Uani 1 1 d . . . . .
C01U C 0.6910(3) 0.8682(3) 0.82724(18) 0.0564(11) Uani 1 1 d . . . . .
H01U H 0.726963 0.929043 0.845820 0.068 Uiso 1 1 calc R . . . .
C01V C 0.3928(3) 0.5973(3) 0.91086(18) 0.0587(11) Uani 1 1 d . . . . .
H01V H 0.352716 0.639664 0.909387 0.070 Uiso 1 1 calc R . . . .
C01W C 0.7231(3) 0.6933(3) 0.65753(18) 0.0527(10) Uani 1 1 d . . . . .
C01X C 0.8036(3) 0.3434(3) 0.72618(18) 0.0546(10) Uani 1 1 d . . . . .
C01Y C 0.7696(3) 0.7730(3) 0.89558(18) 0.0537(10) Uani 1 1 d . . . . .
C01Z C 0.7409(3) 0.3474(3) 0.91544(17) 0.0540(10) Uani 1 1 d . . . . .
H01Z H 0.795152 0.321347 0.914212 0.065 Uiso 1 1 calc R . . . .
C020 C 0.3744(3) 0.0367(3) 0.60936(19) 0.0590(11) Uani 1 1 d . . . . .
H020 H 0.313485 0.031049 0.586525 0.071 Uiso 1 1 calc R . . . .
C021 C 0.8988(4) 0.3887(3) 0.70541(19) 0.0575(11) Uani 1 1 d . . . . .
C022 C 0.6612(3) 0.3029(3) 0.94403(18) 0.0550(10) Uani 1 1 d . . . . .
H022 H 0.660468 0.246336 0.963088 0.066 Uiso 1 1 calc R . . . .
C023 C 1.1131(3) 0.6906(3) 0.72035(18) 0.0550(11) Uani 1 1 d . . . . .
C024 C 0.6366(3) 0.6463(3) 0.62291(18) 0.0555(11) Uani 1 1 d . . . . .
H024 H 0.586710 0.672474 0.606586 0.067 Uiso 1 1 calc R . . . .
C025 C 0.2821(3) 0.1940(3) 0.62148(19) 0.0561(11) Uani 1 1 d . . . . .
H025 H 0.241972 0.134947 0.602352 0.067 Uiso 1 1 calc R . . . .
C026 C 0.4378(4) 0.2061(3) 0.83151(18) 0.0564(11) Uani 1 1 d . . . . .
C027 C 0.4178(4) -0.0377(3) 0.6091(2) 0.0615(12) Uani 1 1 d . . . . .
H027 H 0.386648 -0.095280 0.586293 0.074 Uiso 1 1 calc R . . . .
C028 C 0.6688(4) 0.2713(3) 0.76641(17) 0.0547(11) Uani 1 1 d . . . . .
C029 C 0.3503(3) 0.2441(3) 0.83231(19) 0.0574(11) Uani 1 1 d . . . . .
C02A C 0.6220(4) 0.8622(3) 0.78174(18) 0.0571(11) Uani 1 1 d . . . . .
H02A H 0.608784 0.919275 0.769386 0.069 Uiso 1 1 calc R . . . .
C02B C 0.9131(3) 0.4878(3) 0.84955(18) 0.0539(10) Uani 1 1 d . . . . .
H02B H 0.949342 0.447399 0.865515 0.065 Uiso 1 1 calc R . . . .
C02C C 0.4298(4) 0.3561(4) 0.53322(18) 0.0647(13) Uani 1 1 d . . . . .
H02C H 0.362885 0.342054 0.515607 0.078 Uiso 1 1 calc R . . . .
C02D C 0.8743(3) 0.7353(4) 0.9902(2) 0.0613(11) Uani 1 1 d . . . . .
H02D H 0.908085 0.720442 1.023135 0.074 Uiso 1 1 calc R . . . .
C02E C 1.0384(3) 0.5962(3) 0.79013(17) 0.0548(11) Uani 1 1 d . . . . .
C02F C 0.5740(3) 0.4644(3) 0.58677(18) 0.0571(11) Uani 1 1 d . . . . .
C02G C 0.8062(3) 0.6617(3) 0.95545(18) 0.0591(11) Uani 1 1 d . . . . .
H02G H 0.795167 0.596699 0.965308 0.071 Uiso 1 1 calc R . . . .
C02H C 0.4789(3) 0.4479(3) 0.55960(17) 0.0570(11) Uani 1 1 d . . . . .
H02H H 0.447296 0.497317 0.558685 0.068 Uiso 1 1 calc R . . . .
C02I C 0.3053(3) 0.3573(4) 0.65386(18) 0.0595(11) Uani 1 1 d . . . . .
H02I H 0.282164 0.412133 0.656543 0.071 Uiso 1 1 calc R . . . .
C02J C 0.8397(3) 0.8487(3) 0.92891(19) 0.0595(11) Uani 1 1 d . . . . .
H02J H 0.851148 0.913578 0.918764 0.071 Uiso 1 1 calc R . . . .
C02K C 0.6400(4) 0.2451(3) 0.56158(18) 0.0590(12) Uani 1 1 d . . . . .
C02L C 0.9327(4) 0.5218(3) 0.58118(19) 0.0604(12) Uani 1 1 d . . . . .
C02M C 0.9441(3) 0.5605(3) 0.81408(17) 0.0503(10) Uani 1 1 d . . . . .
C02N C 1.1650(3) 0.7841(3) 0.63669(19) 0.0583(11) Uani 1 1 d . . . . .
H02N H 1.230406 0.777418 0.642789 0.070 Uiso 1 1 calc R . . . .
C02O C 0.8922(3) 0.8297(3) 0.9763(2) 0.0619(12) Uani 1 1 d . . . . .
H02O H 0.939747 0.880908 0.998849 0.074 Uiso 1 1 calc R . . . .
C02P C 0.3616(3) 0.5097(3) 0.93618(19) 0.0579(11) Uani 1 1 d . . . . .
H02P H 0.299253 0.490675 0.951060 0.069 Uiso 1 1 calc R . . . .
C02Q C 0.9600(3) 0.9033(3) 0.7925(2) 0.0601(11) Uani 1 1 d . . . . .
C02R C 0.9637(3) 0.4806(3) 0.63139(19) 0.0605(12) Uani 1 1 d . . . . .
C02S C 0.6015(4) 0.1407(3) 0.82789(19) 0.0628(12) Uani 1 1 d . . . . .
H02S H 0.659096 0.119931 0.826020 0.075 Uiso 1 1 calc R . . . .
C02T C 0.4778(4) 0.2865(4) 0.53271(18) 0.0649(13) Uani 1 1 d . . . . .
H02T H 0.444947 0.225093 0.513979 0.078 Uiso 1 1 calc R . . . .
C02U C 0.7322(4) 0.8698(3) 0.65919(19) 0.0601(11) Uani 1 1 d . . . . .
H02U H 0.681371 0.859359 0.628586 0.072 Uiso 1 1 calc R . . . .
C02V C 1.0946(3) 0.7473(3) 0.67326(19) 0.0555(11) Uani 1 1 d . . . . .
C02W C 0.9970(4) 0.9819(4) 0.8319(2) 0.0669(13) Uani 1 1 d . . . . .
H02W H 0.972799 1.036249 0.829042 0.080 Uiso 1 1 calc R . . . .
C02X C 0.7929(4) 0.5247(3) 0.52035(19) 0.0627(12) Uani 1 1 d . . . . .
H02X H 0.722138 0.504246 0.510182 0.075 Uiso 1 1 calc R . . . .
C02Y C 0.6114(4) 0.1515(4) 0.53845(19) 0.0669(13) Uani 1 1 d . . . . .
H02Y H 0.544752 0.122497 0.520997 0.080 Uiso 1 1 calc R . . . .
C02Z C 1.2061(3) 0.6789(4) 0.7386(2) 0.0629(12) Uani 1 1 d . . . . .
H02Z H 1.262908 0.706772 0.719752 0.076 Uiso 1 1 calc R . . . .
C030 C 1.1303(3) 0.5832(3) 0.81107(19) 0.0604(11) Uani 1 1 d . . . . .
H030 H 1.134697 0.546241 0.842449 0.072 Uiso 1 1 calc R . . . .
C031 C 0.7717(3) 0.2894(3) 0.77114(18) 0.0538(10) Uani 1 1 d . . . . .
H031 H 0.812265 0.269202 0.799181 0.065 Uiso 1 1 calc R . . . .
C032 C 0.8798(3) 0.8977(3) 0.7467(2) 0.0590(11) Uani 1 1 d . . . . .
C033 C 1.2145(4) 0.6256(3) 0.78477(19) 0.0631(12) Uani 1 1 d . . . . .
H033 H 1.277701 0.618281 0.798246 0.076 Uiso 1 1 calc R . . . .
C034 C 0.8004(4) 0.2383(3) 0.59043(19) 0.0605(11) Uani 1 1 d . . . . .
H034 H 0.866319 0.267705 0.608740 0.073 Uiso 1 1 calc R . . . .
C035 C 0.5251(4) 0.0916(3) 0.8581(2) 0.0628(12) Uani 1 1 d . . . . .
H035 H 0.529648 0.036936 0.877748 0.075 Uiso 1 1 calc R . . . .
C036 C 0.8511(4) 0.9772(3) 0.7287(2) 0.0633(12) Uani 1 1 d . . . . .
H036 H 0.881111 1.039677 0.746621 0.076 Uiso 1 1 calc R . . . .
C037 C 0.2462(4) 0.2730(4) 0.62466(19) 0.0640(12) Uani 1 1 d . . . . .
H037 H 0.181418 0.269104 0.606880 0.077 Uiso 1 1 calc R . . . .
N038 N 0.6358(3) 0.7812(4) 1.0039(2) 0.0852(14) Uani 1 1 d . . . . .
C039 C 0.7779(4) 0.9620(4) 0.6840(2) 0.0662(13) Uani 1 1 d . . . . .
H039 H 0.758604 1.015173 0.670105 0.079 Uiso 1 1 calc R . . . .
C03A C 0.7764(4) 0.1457(3) 0.5672(2) 0.0698(14) Uani 1 1 d . . . . .
H03A H 0.825522 0.112678 0.569182 0.084 Uiso 1 1 calc R . . . .
C03B C 0.9928(3) 0.3834(4) 0.7248(2) 0.0641(12) Uani 1 1 d . . . . .
H03B H 1.001862 0.348735 0.756570 0.077 Uiso 1 1 calc R . . . .
C03C C 1.0693(4) 0.9794(3) 0.8752(2) 0.0695(13) Uani 1 1 d . . . . .
H03C H 1.094067 1.031351 0.902590 0.083 Uiso 1 1 calc R . . . .
C03D C 1.1376(3) 0.8307(3) 0.5912(2) 0.0613(12) Uani 1 1 d . . . . .
H03D H 1.184226 0.856028 0.565641 0.074 Uiso 1 1 calc R . . . .
C03E C 1.1047(4) 0.9004(4) 0.8777(2) 0.0691(13) Uani 1 1 d . . . . .
H03E H 1.154910 0.896803 0.906229 0.083 Uiso 1 1 calc R . . . .
C03F C 0.4422(4) 0.1242(3) 0.8589(2) 0.0638(12) Uani 1 1 d . . . . .
H03F H 0.388142 0.090466 0.878324 0.077 Uiso 1 1 calc R . . . .
C03G C 1.0636(4) 0.8258(3) 0.8365(2) 0.0658(12) Uani 1 1 d . . . . .
H03G H 1.087986 0.771491 0.838153 0.079 Uiso 1 1 calc R . . . .
C03H C 1.0831(4) 0.6558(4) 0.9652(2) 0.0728(14) Uani 1 1 d . . . . .
H03H H 1.023093 0.652779 0.939707 0.109 Uiso 1 1 calc GR . . . .
H03N H 1.141053 0.706217 0.954479 0.109 Uiso 1 1 calc GR . . . .
H03V H 1.072318 0.671152 1.002998 0.109 Uiso 1 1 calc GR . . . .
C03I C 0.5058(4) -0.0266(3) 0.6420(2) 0.0672(13) Uani 1 1 d . . . . .
H03I H 0.536605 -0.076559 0.642699 0.081 Uiso 1 1 calc R . . . .
C03J C 0.9957(4) 0.5847(4) 0.5482(2) 0.0726(14) Uani 1 1 d . . . . .
H03J H 1.066476 0.605027 0.558217 0.087 Uiso 1 1 calc R . . . .
C03K C 1.0725(4) 0.4290(4) 0.6976(2) 0.0689(13) Uani 1 1 d . . . . .
H03K H 1.137655 0.426782 0.711123 0.083 Uiso 1 1 calc R . . . .
C03L C 0.6798(4) 0.1006(4) 0.5408(2) 0.0701(13) Uani 1 1 d . . . . .
H03L H 0.661688 0.036399 0.524825 0.084 Uiso 1 1 calc R . . . .
C03M C 0.1978(4) 0.3252(4) 0.8349(2) 0.0662(12) Uani 1 1 d . . . . .
H03M H 0.145530 0.354122 0.834755 0.079 Uiso 1 1 calc R . . . .
C03N C 0.6378(4) 0.8566(4) 0.9914(2) 0.0706(13) Uani 1 1 d . . . . .
C03O C 0.9770(4) 0.8007(4) 0.6220(2) 0.0704(14) Uani 1 1 d . . . . .
H03O H 0.910929 0.805862 0.616036 0.084 Uiso 1 1 calc R . . . .
C03P C 0.9555(4) 0.6169(4) 0.5017(2) 0.0759(15) Uani 1 1 d . . . . .
H03P H 0.997783 0.660897 0.479706 0.091 Uiso 1 1 calc R . . . .
C03Q C 0.2828(4) 0.3677(4) 0.8112(2) 0.0741(14) Uani 1 1 d . . . . .
H03Q H 0.288662 0.427485 0.794531 0.089 Uiso 1 1 calc R . . . .
C03R C 0.8522(4) 0.5847(4) 0.4869(2) 0.0727(14) Uani 1 1 d . . . . .
H03R H 0.823280 0.604193 0.453881 0.087 Uiso 1 1 calc R . . . .
C03S C 0.2676(4) 0.2000(4) 0.8578(3) 0.0852(17) Uani 1 1 d . . . . .
H03S H 0.263243 0.141058 0.875122 0.102 Uiso 1 1 calc R . . . .
C03T C 1.0604(4) 0.4780(4) 0.6508(2) 0.0683(13) Uani 1 1 d . . . . .
H03T H 1.116392 0.509379 0.632103 0.082 Uiso 1 1 calc R . . . .
C03U C 0.5499(4) 0.0591(4) 0.6747(2) 0.0746(14) Uani 1 1 d . . . . .
H03U H 0.612071 0.067147 0.696892 0.089 Uiso 1 1 calc R . . . .
B03V B 0.3401(4) 0.6660(4) 0.5947(2) 0.0567(13) Uani 1 1 d . . . . .
C03W C 1.0433(4) 0.8398(4) 0.5833(2) 0.0692(13) Uani 1 1 d . . . . .
H03W H 1.023103 0.871650 0.552578 0.083 Uiso 1 1 calc R . . . .
C03X C 0.1904(4) 0.2404(4) 0.8587(3) 0.0908(18) Uani 1 1 d . . . . .
H03X H 0.132560 0.208776 0.875930 0.109 Uiso 1 1 calc R . . . .
B03Y B 0.8085(4) 0.9088(4) 0.5175(2) 0.0638(14) Uani 1 1 d . . . . .
B03Z B 0.8796(5) 0.1541(4) 0.8968(2) 0.0688(15) Uani 1 1 d . . . . .
C040 C 0.6384(5) 0.9534(4) 0.9754(3) 0.0864(17) Uani 1 1 d . . . . .
H04A H 0.588500 0.947617 0.943054 0.130 Uiso 1 1 calc GR . . . .
H04B H 0.705307 0.989210 0.966087 0.130 Uiso 1 1 calc GR . . . .
H04C H 0.621900 0.988015 1.006198 0.130 Uiso 1 1 calc GR . . . .
B041 B 1.3623(5) 0.8393(4) 0.9068(3) 0.0721(16) Uani 1 1 d . . . . .
N042 N 1.2024(7) 1.0020(9) 0.7492(5) 0.190(5) Uani 1 1 d . . . . .
C043 C 1.2658(8) 0.9698(7) 0.7532(3) 0.117(3) Uani 1 1 d . . . . .
C044 C 1.3527(7) 0.9296(6) 0.7569(3) 0.136(3) Uani 1 1 d . . . . .
H04D H 1.352366 0.895594 0.721527 0.204 Uiso 1 1 calc GR . . . .
H04E H 1.346722 0.884290 0.786479 0.204 Uiso 1 1 calc GR . . . .
H04F H 1.415763 0.982648 0.764927 0.204 Uiso 1 1 calc GR . . . .
N045 N 0.9934(6) 1.1957(6) 0.6520(6) 0.233(6) Uani 1 1 d . . . . .
C046 C 1.0557(5) 1.0503(5) 0.6485(4) 0.122(3) Uani 1 1 d . . . . .
H04G H 1.083103 1.048626 0.613272 0.183 Uiso 1 1 calc GR . . . .
H04H H 0.999187 0.991441 0.650274 0.183 Uiso 1 1 calc GR . . . .
H04I H 1.108093 1.053908 0.679232 0.183 Uiso 1 1 calc GR . . . .
C047 C 1.0219(7) 1.1323(6) 0.6525(6) 0.184(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 1.904(3) . ?
Fe01 N00K 2.014(4) . ?
Fe01 N00N 1.897(3) . ?
Fe01 N00P 1.970(3) . ?
Fe01 N00S 2.015(4) . ?
Fe01 N00X 1.980(4) . ?
Fe02 N00L 2.001(4) . ?
Fe02 N00M 1.978(4) . ?
Fe02 N00U 1.896(4) . ?
Fe02 N00Y 2.012(4) . ?
Fe02 N00Z 1.973(3) . ?
Fe02 N012 1.911(4) . ?
Fe03 N00O 2.118(4) . ?
Fe03 N00Q 2.106(4) . ?
Fe03 N00W 2.144(3) . ?
Fe03 N011 2.138(3) . ?
Fe03 N013 2.269(4) . ?
Fe03 N014 2.320(4) . ?
F004 B03Y 1.411(6) . ?
F005 B03Y 1.383(6) . ?
F006 B03V 1.382(6) . ?
F007 B03V 1.360(6) . ?
F008 B03Y 1.400(7) . ?
F009 B03Z 1.379(6) . ?
F00A B03Y 1.377(6) . ?
F00B B03V 1.377(6) . ?
N00C C01C 1.358(5) . ?
N00C C01E 1.357(5) . ?
F00D B041 1.377(7) . ?
F00E B03Z 1.368(7) . ?
F00F B041 1.378(7) . ?
F00G B03Z 1.429(7) . ?
F00H B03Z 1.370(7) . ?
F00I B03V 1.398(6) . ?
F00J B041 1.378(7) . ?
N00K C019 1.361(5) . ?
N00K C01J 1.360(5) . ?
N00L N00W 1.364(5) . ?
N00L C01F 1.377(5) . ?
N00M C02L 1.382(6) . ?
N00M C02X 1.352(6) . ?
N00N C01B 1.368(5) . ?
N00N C01G 1.343(6) . ?
N00O C023 1.344(5) . ?
N00O C02E 1.346(5) . ?
N00P N00V 1.344(5) . ?
N00P C01A 1.369(5) . ?
N00Q C01Q 1.342(6) . ?
N00Q C032 1.362(6) . ?
N00R C01H 1.350(5) . ?
N00R C01K 1.347(6) . ?
N00S N011 1.378(5) . ?
N00S C01D 1.369(5) . ?
N00T N00Z 1.348(5) . ?
N00T C028 1.366(5) . ?
N00U C021 1.375(6) . ?
N00U C02R 1.340(6) . ?
N00V C01M 1.364(5) . ?
N00W C01W 1.381(6) . ?
N00X C01Y 1.374(5) . ?
N00X C02G 1.351(5) . ?
N00Y C02K 1.363(6) . ?
N00Y C034 1.354(6) . ?
N00Z C01X 1.363(5) . ?
N010 C018 1.337(5) . ?
N010 C026 1.350(6) . ?
N011 C02M 1.371(5) . ?
N012 C01S 1.370(6) . ?
N012 C02F 1.359(6) . ?
N013 C02V 1.356(6) . ?
N013 C03O 1.336(6) . ?
N014 C02Q 1.355(6) . ?
N014 C03G 1.326(6) . ?
N015 C01L 1.154(6) . ?
N016 C01T 1.323(6) . ?
N016 C03U 1.352(6) . ?
F017 B041 1.374(7) . ?
C018 C028 1.462(6) . ?
C018 C02S 1.388(6) . ?
C019 C01V 1.362(6) . ?
C01A C01B 1.441(6) . ?
C01A C01P 1.413(6) . ?
C01B C01N 1.388(6) . ?
C01C C01J 1.474(6) . ?
C01C C01R 1.375(6) . ?
C01D C01E 1.464(6) . ?
C01D C02B 1.375(6) . ?
C01E C01Z 1.378(6) . ?
C01F C024 1.378(6) . ?
C01F C02F 1.462(6) . ?
C01G C01U 1.397(6) . ?
C01G C01Y 1.455(6) . ?
C01H C01T 1.536(6) . ?
C01H C025 1.369(6) . ?
N01I C029 1.332(6) . ?
N01I C03Q 1.366(6) . ?
C01J C01O 1.395(6) . ?
C01K C01M 1.492(6) . ?
C01K C02I 1.395(6) . ?
C01L C03H 1.445(7) . ?
C01M C01P 1.363(6) . ?
C01N C02A 1.402(6) . ?
C01O C02P 1.376(6) . ?
C01Q C01W 1.452(6) . ?
C01Q C02U 1.395(6) . ?
C01R C022 1.403(6) . ?
C01S C02K 1.470(7) . ?
C01S C02T 1.376(6) . ?
C01T C020 1.396(6) . ?
C01U C02A 1.374(6) . ?
C01V C02P 1.394(6) . ?
C01W C024 1.381(6) . ?
C01X C021 1.451(6) . ?
C01X C031 1.394(6) . ?
C01Y C02J 1.403(6) . ?
C01Z C022 1.381(6) . ?
C020 C027 1.392(6) . ?
C021 C03B 1.380(6) . ?
C023 C02V 1.472(6) . ?
C023 C02Z 1.396(6) . ?
C025 C037 1.389(7) . ?
C026 C029 1.495(6) . ?
C026 C03F 1.390(6) . ?
C027 C03I 1.362(7) . ?
C028 C031 1.381(6) . ?
C029 C03S 1.367(7) . ?
C02B C02M 1.376(6) . ?
C02C C02H 1.405(7) . ?
C02C C02T 1.375(7) . ?
C02D C02G 1.392(6) . ?
C02D C02O 1.373(7) . ?
C02E C02M 1.459(6) . ?
C02E C030 1.405(6) . ?
C02F C02H 1.375(6) . ?
C02I C037 1.382(6) . ?
C02J C02O 1.379(6) . ?
C02K C02Y 1.381(7) . ?
C02L C02R 1.455(7) . ?
C02L C03J 1.399(7) . ?
C02N C02V 1.395(6) . ?
C02N C03D 1.390(6) . ?
C02Q C02W 1.405(7) . ?
C02Q C032 1.480(7) . ?
C02R C03T 1.401(7) . ?
C02S C035 1.391(7) . ?
C02U C039 1.389(7) . ?
C02W C03C 1.392(7) . ?
C02X C03R 1.362(7) . ?
C02Y C03L 1.377(7) . ?
C02Z C033 1.393(6) . ?
C030 C033 1.390(6) . ?
C032 C036 1.397(6) . ?
C034 C03A 1.374(6) . ?
C035 C03F 1.386(7) . ?
C036 C039 1.377(7) . ?
N038 C03N 1.136(7) . ?
C03A C03L 1.393(7) . ?
C03B C03K 1.365(7) . ?
C03C C03E 1.381(7) . ?
C03D C03W 1.365(7) . ?
C03E C03G 1.399(7) . ?
C03I C03U 1.395(7) . ?
C03J C03P 1.366(8) . ?
C03K C03T 1.378(7) . ?
C03M C03Q 1.364(7) . ?
C03M C03X 1.353(7) . ?
C03N C040 1.464(8) . ?
C03O C03W 1.402(7) . ?
C03P C03R 1.387(8) . ?
C03S C03X 1.382(8) . ?
N042 C043 1.122(13) . ?
C043 C044 1.500(13) . ?
N045 C047 1.109(10) . ?
C046 C047 1.414(11) . ?

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 79.95(14) . . ?
N00C Fe01 N00P 100.57(14) . . ?
N00C Fe01 N00S 79.82(14) . . ?
N00C Fe01 N00X 98.65(14) . . ?
N00K Fe01 N00S 159.77(14) . . ?
N00N Fe01 N00C 174.23(15) . . ?
N00N Fe01 N00K 94.41(15) . . ?
N00N Fe01 N00P 80.30(14) . . ?
N00N Fe01 N00S 105.81(15) . . ?
N00N Fe01 N00X 80.49(15) . . ?
N00P Fe01 N00K 87.77(14) . . ?
N00P Fe01 N00S 96.25(14) . . ?
N00P Fe01 N00X 160.76(14) . . ?
N00X Fe01 N00K 94.77(14) . . ?
N00X Fe01 N00S 87.95(15) . . ?
N00L Fe02 N00Y 160.21(16) . . ?
N00M Fe02 N00L 87.66(15) . . ?
N00M Fe02 N00Y 94.66(15) . . ?
N00U Fe02 N00L 105.01(15) . . ?
N00U Fe02 N00M 80.70(16) . . ?
N00U Fe02 N00Y 94.76(16) . . ?
N00U Fe02 N00Z 79.78(15) . . ?
N00U Fe02 N012 174.54(16) . . ?
N00Z Fe02 N00L 95.75(14) . . ?
N00Z Fe02 N00M 160.40(16) . . ?
N00Z Fe02 N00Y 88.63(14) . . ?
N012 Fe02 N00L 80.34(15) . . ?
N012 Fe02 N00M 98.66(15) . . ?
N012 Fe02 N00Y 79.88(17) . . ?
N012 Fe02 N00Z 100.93(15) . . ?
N00O Fe03 N00W 123.60(14) . . ?
N00O Fe03 N011 77.61(13) . . ?
N00O Fe03 N013 72.34(14) . . ?
N00O Fe03 N014 85.30(14) . . ?
N00Q Fe03 N00O 150.73(14) . . ?
N00Q Fe03 N00W 77.49(15) . . ?
N00Q Fe03 N011 120.72(15) . . ?
N00Q Fe03 N013 88.75(14) . . ?
N00Q Fe03 N014 72.74(14) . . ?
N00W Fe03 N013 90.72(14) . . ?
N00W Fe03 N014 150.09(14) . . ?
N011 Fe03 N00W 102.20(13) . . ?
N011 Fe03 N013 149.59(15) . . ?
N011 Fe03 N014 90.72(13) . . ?
N013 Fe03 N014 91.40(14) . . ?
C01C N00C Fe01 120.1(3) . . ?
C01E N00C Fe01 120.3(3) . . ?
C01E N00C C01C 119.5(4) . . ?
C019 N00K Fe01 127.9(3) . . ?
C01J N00K Fe01 114.2(3) . . ?
C01J N00K C019 117.7(4) . . ?
N00W N00L Fe02 137.5(3) . . ?
N00W N00L C01F 107.2(4) . . ?
C01F N00L Fe02 113.0(3) . . ?
C02L N00M Fe02 114.1(3) . . ?
C02X N00M Fe02 127.6(3) . . ?
C02X N00M C02L 117.9(4) . . ?
C01B N00N Fe01 118.9(3) . . ?
C01G N00N Fe01 119.5(3) . . ?
C01G N00N C01B 120.7(4) . . ?
C023 N00O Fe03 120.6(3) . . ?
C023 N00O C02E 121.0(4) . . ?
C02E N00O Fe03 116.3(3) . . ?
N00V N00P Fe01 138.9(3) . . ?
N00V N00P C01A 106.1(3) . . ?
C01A N00P Fe01 114.5(3) . . ?
C01Q N00Q Fe03 116.8(3) . . ?
C01Q N00Q C032 119.8(4) . . ?
C032 N00Q Fe03 121.7(3) . . ?
C01K N00R C01H 117.1(4) . . ?
N011 N00S Fe01 139.2(3) . . ?
C01D N00S Fe01 113.4(3) . . ?
C01D N00S N011 105.6(3) . . ?
N00Z N00T C028 111.4(4) . . ?
C021 N00U Fe02 119.0(3) . . ?
C02R N00U Fe02 119.3(3) . . ?
C02R N00U C021 121.0(4) . . ?
N00P N00V C01M 110.1(3) . . ?
N00L N00W Fe03 140.5(3) . . ?
N00L N00W C01W 106.8(3) . . ?
C01W N00W Fe03 112.1(3) . . ?
C01Y N00X Fe01 114.3(3) . . ?
C02G N00X Fe01 127.9(3) . . ?
C02G N00X C01Y 117.7(4) . . ?
C02K N00Y Fe02 114.9(3) . . ?
C034 N00Y Fe02 127.7(3) . . ?
C034 N00Y C02K 117.2(4) . . ?
N00T N00Z Fe02 138.3(3) . . ?
N00T N00Z C01X 105.5(3) . . ?
C01X N00Z Fe02 115.8(3) . . ?
C018 N010 C026 119.3(4) . . ?
N00S N011 Fe03 138.8(3) . . ?
C02M N011 Fe03 112.3(3) . . ?
C02M N011 N00S 107.6(3) . . ?
C01S N012 Fe02 119.6(3) . . ?
C02F N012 Fe02 119.8(3) . . ?
C02F N012 C01S 120.5(4) . . ?
C02V N013 Fe03 115.8(3) . . ?
C03O N013 Fe03 127.3(3) . . ?
C03O N013 C02V 116.9(4) . . ?
C02Q N014 Fe03 114.5(3) . . ?
C03G N014 Fe03 127.7(3) . . ?
C03G N014 C02Q 117.3(4) . . ?
C01T N016 C03U 118.1(4) . . ?
N010 C018 C028 117.5(4) . . ?
N010 C018 C02S 122.8(4) . . ?
C02S C018 C028 119.7(4) . . ?
N00K C019 C01V 122.7(4) . . ?
N00P C01A C01B 114.4(4) . . ?
N00P C01A C01P 110.0(4) . . ?
C01P C01A C01B 135.6(4) . . ?
N00N C01B C01A 110.9(4) . . ?
N00N C01B C01N 120.7(4) . . ?
C01N C01B C01A 128.2(4) . . ?
N00C C01C C01J 111.1(4) . . ?
N00C C01C C01R 121.3(4) . . ?
C01R C01C C01J 127.7(4) . . ?
N00S C01D C01E 114.4(4) . . ?
N00S C01D C02B 112.4(4) . . ?
C02B C01D C01E 133.2(4) . . ?
N00C C01E C01D 110.8(4) . . ?
N00C C01E C01Z 121.6(4) . . ?
C01Z C01E C01D 127.6(4) . . ?
N00L C01F C024 111.0(4) . . ?
N00L C01F C02F 114.8(4) . . ?
C024 C01F C02F 134.2(4) . . ?
N00N C01G C01U 120.8(4) . . ?
N00N C01G C01Y 111.8(4) . . ?
C01U C01G C01Y 127.3(4) . . ?
N00R C01H C01T 115.0(4) . . ?
N00R C01H C025 123.9(4) . . ?
C025 C01H C01T 121.1(4) . . ?
C029 N01I C03Q 118.1(4) . . ?
N00K C01J C01C 114.1(4) . . ?
N00K C01J C01O 121.8(4) . . ?
C01O C01J C01C 124.1(4) . . ?
N00R C01K C01M 117.4(4) . . ?
N00R C01K C02I 122.9(4) . . ?
C02I C01K C01M 119.6(4) . . ?
N015 C01L C03H 178.7(5) . . ?
N00V C01M C01K 119.9(4) . . ?
C01P C01M N00V 109.4(4) . . ?
C01P C01M C01K 130.7(4) . . ?
C01B C01N C02A 118.2(4) . . ?
C02P C01O C01J 119.3(4) . . ?
C01M C01P C01A 104.4(4) . . ?
N00Q C01Q C01W 113.8(4) . . ?
N00Q C01Q C02U 121.1(4) . . ?
C02U C01Q C01W 125.0(4) . . ?
C01C C01R C022 119.0(4) . . ?
N012 C01S C02K 111.4(4) . . ?
N012 C01S C02T 120.2(5) . . ?
C02T C01S C02K 128.3(4) . . ?
N016 C01T C01H 116.2(4) . . ?
N016 C01T C020 122.6(4) . . ?
C020 C01T C01H 121.1(4) . . ?
C02A C01U C01G 118.9(4) . . ?
C019 C01V C02P 119.6(4) . . ?
N00W C01W C01Q 118.1(4) . . ?
C024 C01W N00W 111.0(4) . . ?
C024 C01W C01Q 130.9(4) . . ?
N00Z C01X C021 113.0(4) . . ?
N00Z C01X C031 110.4(4) . . ?
C031 C01X C021 136.6(4) . . ?
N00X C01Y C01G 113.4(4) . . ?
N00X C01Y C02J 120.5(4) . . ?
C02J C01Y C01G 126.1(4) . . ?
C01E C01Z C022 119.1(4) . . ?
C027 C020 C01T 118.8(4) . . ?
N00U C021 C01X 111.3(4) . . ?
N00U C021 C03B 120.2(4) . . ?
C03B C021 C01X 128.3(4) . . ?
C01Z C022 C01R 119.5(4) . . ?
N00O C023 C02V 114.7(4) . . ?
N00O C023 C02Z 120.7(4) . . ?
C02Z C023 C02V 124.6(4) . . ?
C01F C024 C01W 103.9(4) . . ?
C01H C025 C037 118.3(4) . . ?
N010 C026 C029 117.7(4) . . ?
N010 C026 C03F 120.6(4) . . ?
C03F C026 C029 121.7(4) . . ?
C03I C027 C020 118.9(4) . . ?
N00T C028 C018 120.1(4) . . ?
N00T C028 C031 107.0(4) . . ?
C031 C028 C018 132.9(4) . . ?
N01I C029 C026 116.0(4) . . ?
N01I C029 C03S 120.6(5) . . ?
C03S C029 C026 123.2(4) . . ?
C01U C02A C01N 120.6(4) . . ?
C01D C02B C02M 103.5(4) . . ?
C02T C02C C02H 120.5(5) . . ?
C02O C02D C02G 119.3(4) . . ?
N00O C02E C02M 113.5(4) . . ?
N00O C02E C030 121.0(4) . . ?
C030 C02E C02M 125.4(4) . . ?
N012 C02F C01F 110.5(4) . . ?
N012 C02F C02H 121.1(4) . . ?
C02H C02F C01F 128.4(5) . . ?
N00X C02G C02D 123.1(4) . . ?
C02F C02H C02C 118.1(5) . . ?
C037 C02I C01K 118.2(5) . . ?
C02O C02J C01Y 120.6(4) . . ?
N00Y C02K C01S 113.7(4) . . ?
N00Y C02K C02Y 122.5(5) . . ?
C02Y C02K C01S 123.8(5) . . ?
N00M C02L C02R 113.0(4) . . ?
N00M C02L C03J 120.3(5) . . ?
C03J C02L C02R 126.6(5) . . ?
N011 C02M C02B 111.0(4) . . ?
N011 C02M C02E 118.2(4) . . ?
C02B C02M C02E 130.8(4) . . ?
C03D C02N C02V 118.8(4) . . ?
C02D C02O C02J 118.7(4) . . ?
C01O C02P C01V 118.8(4) . . ?
N014 C02Q C02W 121.7(5) . . ?
N014 C02Q C032 115.1(4) . . ?
C02W C02Q C032 123.1(4) . . ?
N00U C02R C02L 112.1(4) . . ?
N00U C02R C03T 120.0(5) . . ?
C03T C02R C02L 127.8(4) . . ?
C018 C02S C035 118.5(5) . . ?
C02C C02T C01S 119.5(5) . . ?
C039 C02U C01Q 118.8(5) . . ?
N013 C02V C023 114.2(4) . . ?
N013 C02V C02N 122.5(4) . . ?
C02N C02V C023 123.2(4) . . ?
C03C C02W C02Q 119.4(5) . . ?
N00M C02X C03R 123.2(5) . . ?
C03L C02Y C02K 119.7(5) . . ?
C033 C02Z C023 119.1(4) . . ?
C033 C030 C02E 118.4(4) . . ?
C028 C031 C01X 105.6(4) . . ?
N00Q C032 C02Q 114.1(4) . . ?
N00Q C032 C036 121.7(5) . . ?
C036 C032 C02Q 124.1(4) . . ?
C030 C033 C02Z 119.8(4) . . ?
N00Y C034 C03A 122.7(5) . . ?
C03F C035 C02S 118.4(4) . . ?
C039 C036 C032 117.9(5) . . ?
C02I C037 C025 119.6(5) . . ?
C036 C039 C02U 120.6(5) . . ?
C034 C03A C03L 119.7(5) . . ?
C03K C03B C021 118.8(5) . . ?
C03E C03C C02W 119.0(5) . . ?
C03W C03D C02N 119.6(4) . . ?
C03C C03E C03G 117.4(5) . . ?
C035 C03F C026 120.3(4) . . ?
N014 C03G C03E 125.2(5) . . ?
C027 C03I C03U 119.1(5) . . ?
C03P C03J C02L 120.0(5) . . ?
C03B C03K C03T 121.4(5) . . ?
C02Y C03L C03A 118.2(5) . . ?
C03X C03M C03Q 117.8(5) . . ?
N038 C03N C040 178.9(6) . . ?
N013 C03O C03W 124.1(5) . . ?
C03J C03P C03R 119.3(5) . . ?
C03M C03Q N01I 123.4(5) . . ?
C02X C03R C03P 119.2(5) . . ?
C029 C03S C03X 120.6(5) . . ?
C03K C03T C02R 118.5(5) . . ?
N016 C03U C03I 122.4(5) . . ?
F006 B03V F00I 105.8(4) . . ?
F007 B03V F006 111.6(4) . . ?
F007 B03V F00B 110.2(4) . . ?
F007 B03V F00I 109.7(4) . . ?
F00B B03V F006 112.6(4) . . ?
F00B B03V F00I 106.9(4) . . ?
C03D C03W C03O 118.0(5) . . ?
C03M C03X C03S 119.5(5) . . ?
F005 B03Y F004 109.1(4) . . ?
F005 B03Y F008 108.6(4) . . ?
F008 B03Y F004 108.8(5) . . ?
F00A B03Y F004 109.8(4) . . ?
F00A B03Y F005 111.0(5) . . ?
F00A B03Y F008 109.6(4) . . ?
F009 B03Z F00G 108.4(5) . . ?
F00E B03Z F009 110.8(5) . . ?
F00E B03Z F00G 109.8(5) . . ?
F00E B03Z F00H 109.8(5) . . ?
F00H B03Z F009 112.2(5) . . ?
F00H B03Z F00G 105.6(4) . . ?
F00D B041 F00F 111.2(5) . . ?
F00D B041 F00J 111.4(4) . . ?
F00J B041 F00F 109.5(5) . . ?
F017 B041 F00D 108.6(5) . . ?
F017 B041 F00F 108.3(5) . . ?
F017 B041 F00J 107.8(5) . . ?
N042 C043 C044 177.5(11) . . ?
N045 C047 C046 175.3(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_2017_Fe3_390nm_1_5mj_10ns
_database_code_depnum_ccdc_archive 'CCDC 1942307'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_10ns 
;
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_1_5mj_10ns 
;
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_1_5mj_10ns 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.80 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT084_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.26 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT243_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: High   'Solvent' Ueq as Compared to Neighbors of       C047 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C03N Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.164 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00866 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT413_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Short Inter XH3 .. XHn     H025     ..H04G     .       2.13 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Large K Value in the Analysis of Variance ......    209.948 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT918_TR_2017_Fe3_390nm_1_5mj_10ns 
;
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 04:56 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 Fe2.92 N28'
_chemical_formula_weight         2178.19
_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   0.801
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    0.827
_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    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2220
_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     0.3977
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            179865
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.474
_diffrn_reflns_theta_min         1.884
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.863
_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                9258
_reflns_number_total             17959
_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         1.371
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0116(10)
_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         17959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2428
_refine_ls_R_factor_gt           0.0921
_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)+(0.1645P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2621
_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(0.92)
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 0.66579(6) 0.58167(5) 0.85152(3) 0.0563(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75304(6) 0.42059(5) 0.62469(3) 0.0588(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90285(6) 0.69640(6) 0.73376(3) 0.0542(2) Uani 0.92 1 d . . P . .
F004 F 0.8664(3) 0.9514(2) 0.56844(13) 0.0742(9) Uani 1 1 d . . . . .
F005 F 0.8314(3) 0.9750(2) 0.47708(13) 0.0771(9) Uani 1 1 d . . . . .
F006 F 0.3843(3) 0.7317(3) 0.63929(16) 0.0889(11) Uani 1 1 d . . . . .
F007 F 0.2789(3) 0.6992(3) 0.55864(14) 0.0914(11) Uani 1 1 d . . . . .
F008 F 0.7064(3) 0.8882(3) 0.52413(15) 0.0872(10) Uani 1 1 d . . . . .
F009 F 0.8325(3) 0.1069(3) 0.84675(16) 0.0969(12) Uani 1 1 d . . . . .
F00A F 0.8295(3) 0.8253(3) 0.50400(16) 0.0965(12) Uani 1 1 d . . . . .
F00B F 0.4099(3) 0.6406(3) 0.56712(16) 0.0988(12) Uani 1 1 d . . . . .
N00C N 0.6628(3) 0.4677(3) 0.88875(17) 0.0545(10) Uani 1 1 d . . . . .
F00D F 1.4254(3) 0.8247(3) 0.87010(17) 0.1025(13) Uani 1 1 d . . . . .
F00E F 0.9451(3) 0.1098(3) 0.92099(16) 0.1039(14) Uani 1 1 d . . . . .
F00F F 1.2716(3) 0.7657(3) 0.9003(2) 0.1039(13) Uani 1 1 d . . . . .
F00G F 0.8043(3) 0.1533(3) 0.93249(19) 0.1046(13) Uani 1 1 d . . . . .
F00H F 0.9287(3) 0.2498(3) 0.89130(19) 0.1006(12) Uani 1 1 d . . . . .
F00I F 0.2834(3) 0.5827(3) 0.61729(17) 0.0966(12) Uani 1 1 d . . . . .
F00J F 1.3452(3) 0.9272(3) 0.90045(18) 0.0953(12) Uani 1 1 d . . . . .
N00K N 0.5421(3) 0.5642(3) 0.88925(17) 0.0580(10) Uani 1 1 d . . . . .
N00L N 0.7250(3) 0.5430(3) 0.64667(17) 0.0575(10) Uani 1 1 d . . . . .
N00M N 0.8295(4) 0.4931(3) 0.56749(18) 0.0645(11) Uani 1 1 d . . . . .
N00N N 0.6586(3) 0.6972(3) 0.81861(17) 0.0567(10) Uani 1 1 d . . . . .
N00O N 1.0325(3) 0.6497(3) 0.74598(17) 0.0600(11) Uani 1 1 d . . . . .
N00P N 0.5771(3) 0.5267(3) 0.78314(17) 0.0544(10) Uani 1 1 d . . . . .
N00Q N 0.8359(4) 0.8075(3) 0.72208(19) 0.0652(11) Uani 1 1 d . . . . .
N00R N 0.4359(3) 0.2846(3) 0.67554(17) 0.0585(10) Uani 1 1 d . . . . .
N00S N 0.7895(3) 0.5581(3) 0.82775(17) 0.0584(10) Uani 1 1 d . . . . .
N00T N 0.6424(4) 0.3140(3) 0.71964(17) 0.0602(11) Uani 1 1 d . . . . .
H00T H 0.580615 0.312609 0.707663 0.072 Uiso 1 1 calc R . . . .
N00U N 0.8852(3) 0.4359(3) 0.65818(18) 0.0619(11) Uani 1 1 d . . . . .
N00V N 0.5260(3) 0.4390(3) 0.75827(17) 0.0584(11) Uani 1 1 d . . . . .
H00V H 0.532698 0.383758 0.769436 0.070 Uiso 1 1 calc R . . . .
N00W N 0.7772(3) 0.6313(3) 0.67220(17) 0.0601(11) Uani 1 1 d . . . . .
N00X N 0.7553(3) 0.6781(3) 0.90816(17) 0.0577(10) Uani 1 1 d . . . . .
N00Y N 0.7345(4) 0.2906(3) 0.58843(18) 0.0660(12) Uani 1 1 d . . . . .
N00Z N 0.7236(3) 0.3581(3) 0.69451(17) 0.0575(10) Uani 1 1 d . . . . .
N010 N 0.5136(3) 0.2541(3) 0.80340(17) 0.0584(11) Uani 1 1 d . . . . .
N011 N 0.8695(3) 0.6019(3) 0.80080(16) 0.0577(10) Uani 1 1 d . . . . .
N012 N 0.6196(3) 0.3946(3) 0.58735(18) 0.0623(11) Uani 1 1 d . . . . .
N013 N 1.0023(4) 0.7577(3) 0.66716(19) 0.0678(12) Uani 1 1 d . . . . .
N014 N 0.9935(4) 0.8251(3) 0.7954(2) 0.0665(12) Uani 1 1 d . . . . .
N015 N 1.1153(4) 0.4895(4) 0.9604(2) 0.0742(13) Uani 1 1 d . . . . .
N016 N 0.5073(4) 0.1306(3) 0.6760(2) 0.0733(13) Uani 1 1 d . . . . .
F017 F 1.4064(4) 0.8403(4) 0.95998(17) 0.1142(14) Uani 1 1 d . . . . .
C018 C 0.5912(4) 0.2203(4) 0.8003(2) 0.0555(12) Uani 1 1 d . . . . .
C019 C 0.4810(4) 0.6220(4) 0.8883(2) 0.0585(13) Uani 1 1 d . . . . .
H019 H 0.500787 0.682027 0.871223 0.070 Uiso 1 1 calc R . . . .
C01A C 0.5448(4) 0.5914(4) 0.7527(2) 0.0554(12) Uani 1 1 d . . . . .
C01B C 0.5914(4) 0.6911(4) 0.7727(2) 0.0592(13) Uani 1 1 d . . . . .
C01C C 0.5845(4) 0.4244(4) 0.9178(2) 0.0590(13) Uani 1 1 d . . . . .
C01D C 0.8172(4) 0.4880(4) 0.8566(2) 0.0587(13) Uani 1 1 d . . . . .
C01E C 0.7400(4) 0.4291(4) 0.8882(2) 0.0563(12) Uani 1 1 d . . . . .
C01F C 0.6390(4) 0.5521(4) 0.6174(2) 0.0624(13) Uani 1 1 d . . . . .
C01G C 0.7081(4) 0.7836(4) 0.8456(2) 0.0601(13) Uani 1 1 d . . . . .
C01H C 0.3765(4) 0.2026(4) 0.6464(2) 0.0618(13) Uani 1 1 d . . . . .
N01I N 0.3599(4) 0.3286(4) 0.8095(2) 0.0747(13) Uani 1 1 d . . . . .
C01J C 0.5120(4) 0.4798(4) 0.9159(2) 0.0588(13) Uani 1 1 d . . . . .
C01K C 0.3995(4) 0.3585(4) 0.6793(2) 0.0567(12) Uani 1 1 d . . . . .
C01L C 1.1019(4) 0.5636(4) 0.9625(2) 0.0650(14) Uani 1 1 d . . . . .
C01M C 0.4621(4) 0.4476(4) 0.7131(2) 0.0618(13) Uani 1 1 d . . . . .
C01N C 0.5707(4) 0.7728(4) 0.7534(2) 0.0611(13) Uani 1 1 d . . . . .
H01N H 0.523264 0.768373 0.721814 0.073 Uiso 1 1 calc R . . . .
C01O C 0.4229(4) 0.4511(4) 0.9392(2) 0.0610(13) Uani 1 1 d . . . . .
H01O H 0.404374 0.391872 0.957064 0.073 Uiso 1 1 calc R . . . .
C01P C 0.4707(4) 0.5421(4) 0.7083(2) 0.0571(12) Uani 1 1 d . . . . .
H01P H 0.435211 0.569768 0.681368 0.068 Uiso 1 1 calc R . . . .
C01Q C 0.7613(4) 0.7923(4) 0.6802(2) 0.0638(14) Uani 1 1 d . . . . .
C01R C 0.5807(4) 0.3415(4) 0.9449(2) 0.0606(13) Uani 1 1 d . . . . .
H01R H 0.524702 0.310702 0.963658 0.073 Uiso 1 1 calc R . . . .
C01S C 0.5735(5) 0.3063(4) 0.5593(2) 0.0664(14) Uani 1 1 d . . . . .
C01T C 0.4204(4) 0.1203(4) 0.6435(2) 0.0605(13) Uani 1 1 d . . . . .
C01U C 0.6913(4) 0.8678(4) 0.8275(2) 0.0651(14) Uani 1 1 d . . . . .
H01U H 0.727181 0.928499 0.846186 0.078 Uiso 1 1 calc R . . . .
C01V C 0.3924(4) 0.5963(4) 0.9110(2) 0.0621(13) Uani 1 1 d . . . . .
H01V H 0.352241 0.638498 0.909568 0.075 Uiso 1 1 calc R . . . .
C01W C 0.7233(4) 0.6940(4) 0.6577(2) 0.0601(13) Uani 1 1 d . . . . .
C01X C 0.8036(4) 0.3430(4) 0.7261(2) 0.0631(13) Uani 1 1 d . . . . .
C01Y C 0.7689(4) 0.7723(4) 0.8952(2) 0.0598(13) Uani 1 1 d . . . . .
C01Z C 0.7410(4) 0.3478(4) 0.9156(2) 0.0606(13) Uani 1 1 d . . . . .
H01Z H 0.795736 0.322352 0.914958 0.073 Uiso 1 1 calc R . . . .
C020 C 0.3739(4) 0.0363(4) 0.6086(2) 0.0657(14) Uani 1 1 d . . . . .
H020 H 0.313446 0.030523 0.585251 0.079 Uiso 1 1 calc R . . . .
C021 C 0.8978(4) 0.3891(4) 0.7050(2) 0.0630(14) Uani 1 1 d . . . . .
C022 C 0.6607(4) 0.3035(4) 0.9442(2) 0.0605(13) Uani 1 1 d . . . . .
H022 H 0.660070 0.247045 0.963349 0.073 Uiso 1 1 calc R . . . .
C023 C 1.1142(4) 0.6915(4) 0.7208(2) 0.0611(13) Uani 1 1 d . . . . .
C024 C 0.6361(4) 0.6461(4) 0.6230(2) 0.0614(13) Uani 1 1 d . . . . .
H024 H 0.585991 0.672176 0.606744 0.074 Uiso 1 1 calc R . . . .
C025 C 0.2819(4) 0.1939(4) 0.6217(2) 0.0642(14) Uani 1 1 d . . . . .
H025 H 0.241537 0.134538 0.603008 0.077 Uiso 1 1 calc R . . . .
C026 C 0.4371(4) 0.2058(4) 0.8319(2) 0.0609(13) Uani 1 1 d . . . . .
C027 C 0.4172(4) -0.0377(4) 0.6089(2) 0.0666(14) Uani 1 1 d . . . . .
H027 H 0.385760 -0.095416 0.586268 0.080 Uiso 1 1 calc R . . . .
C028 C 0.6683(4) 0.2714(4) 0.7663(2) 0.0608(13) Uani 1 1 d . . . . .
C029 C 0.3500(5) 0.2442(4) 0.8327(2) 0.0670(14) Uani 1 1 d . . . . .
C02A C 0.6216(4) 0.8625(4) 0.7818(2) 0.0634(14) Uani 1 1 d . . . . .
H02A H 0.608297 0.919582 0.769609 0.076 Uiso 1 1 calc R . . . .
C02B C 0.9135(4) 0.4878(4) 0.8497(2) 0.0590(13) Uani 1 1 d . . . . .
H02B H 0.949781 0.447294 0.865527 0.071 Uiso 1 1 calc R . . . .
C02C C 0.4301(5) 0.3558(5) 0.5333(2) 0.0709(15) Uani 1 1 d . . . . .
H02C H 0.363513 0.341397 0.515293 0.085 Uiso 1 1 calc R . . . .
C02D C 0.8739(4) 0.7353(4) 0.9899(2) 0.0664(14) Uani 1 1 d . . . . .
H02D H 0.906882 0.720233 1.023020 0.080 Uiso 1 1 calc R . . . .
C02E C 1.0385(4) 0.5965(4) 0.7902(2) 0.0611(13) Uani 1 1 d . . . . .
C02F C 0.5743(4) 0.4650(4) 0.5868(2) 0.0604(13) Uani 1 1 d . . . . .
C02G C 0.8068(4) 0.6617(4) 0.9550(2) 0.0653(14) Uani 1 1 d . . . . .
H02G H 0.796691 0.596647 0.964567 0.078 Uiso 1 1 calc R . . . .
C02H C 0.4771(4) 0.4474(4) 0.5594(2) 0.0676(14) Uani 1 1 d . . . . .
H02H H 0.444397 0.495882 0.558686 0.081 Uiso 1 1 calc R . . . .
C02I C 0.3046(4) 0.3570(4) 0.6535(2) 0.0681(15) Uani 1 1 d . . . . .
H02I H 0.282050 0.412232 0.655964 0.082 Uiso 1 1 calc R . . . .
C02J C 0.8404(4) 0.8488(4) 0.9294(2) 0.0649(14) Uani 1 1 d . . . . .
H02J H 0.851805 0.913749 0.919304 0.078 Uiso 1 1 calc R . . . .
C02K C 0.6391(4) 0.2449(4) 0.5616(2) 0.0624(14) Uani 1 1 d . . . . .
C02L C 0.9327(5) 0.5216(4) 0.5813(2) 0.0662(14) Uani 1 1 d . . . . .
C02M C 0.9438(4) 0.5605(4) 0.8143(2) 0.0578(12) Uani 1 1 d . . . . .
C02N C 1.1645(5) 0.7839(4) 0.6363(2) 0.0665(14) Uani 1 1 d . . . . .
H02N H 1.229706 0.776536 0.641920 0.080 Uiso 1 1 calc R . . . .
C02O C 0.8926(4) 0.8303(4) 0.9763(2) 0.0677(14) Uani 1 1 d . . . . .
H02O H 0.940358 0.881362 0.998811 0.081 Uiso 1 1 calc R . . . .
C02P C 0.3607(4) 0.5095(4) 0.9362(2) 0.0657(14) Uani 1 1 d . . . . .
H02P H 0.298225 0.490471 0.950930 0.079 Uiso 1 1 calc R . . . .
C02Q C 0.9603(4) 0.9027(4) 0.7930(2) 0.0666(14) Uani 1 1 d . . . . .
C02R C 0.9641(4) 0.4806(4) 0.6313(2) 0.0668(14) Uani 1 1 d . . . . .
C02S C 0.6018(5) 0.1400(4) 0.8278(2) 0.0683(14) Uani 1 1 d . . . . .
H02S H 0.659351 0.119205 0.825946 0.082 Uiso 1 1 calc R . . . .
C02T C 0.4774(5) 0.2863(5) 0.5330(2) 0.0724(16) Uani 1 1 d . . . . .
H02T H 0.444004 0.224520 0.514807 0.087 Uiso 1 1 calc R . . . .
C02U C 0.7319(5) 0.8700(4) 0.6593(2) 0.0680(15) Uani 1 1 d . . . . .
H02U H 0.681534 0.859592 0.628509 0.082 Uiso 1 1 calc R . . . .
C02V C 1.0945(4) 0.7471(4) 0.6738(2) 0.0637(13) Uani 1 1 d . . . . .
C02W C 0.9969(4) 0.9815(4) 0.8327(3) 0.0712(15) Uani 1 1 d . . . . .
H02W H 0.971886 1.035372 0.830155 0.085 Uiso 1 1 calc R . . . .
C02X C 0.7931(5) 0.5240(4) 0.5209(2) 0.0688(15) Uani 1 1 d . . . . .
H02X H 0.722390 0.502200 0.510630 0.083 Uiso 1 1 calc R . . . .
C02Y C 0.6113(5) 0.1518(4) 0.5384(2) 0.0729(16) Uani 1 1 d . . . . .
H02Y H 0.545049 0.122573 0.520494 0.087 Uiso 1 1 calc R . . . .
C02Z C 1.2071(4) 0.6785(4) 0.7388(2) 0.0689(15) Uani 1 1 d . . . . .
H02Z H 1.264029 0.705502 0.719879 0.083 Uiso 1 1 calc R . . . .
C030 C 1.1306(4) 0.5833(4) 0.8111(2) 0.0668(14) Uani 1 1 d . . . . .
H030 H 1.135594 0.546481 0.842505 0.080 Uiso 1 1 calc R . . . .
C031 C 0.7721(4) 0.2894(4) 0.7709(2) 0.0581(13) Uani 1 1 d . . . . .
H031 H 0.812786 0.269244 0.798888 0.070 Uiso 1 1 calc R . . . .
C032 C 0.8801(4) 0.8975(4) 0.7471(2) 0.0649(14) Uani 1 1 d . . . . .
C033 C 1.2138(5) 0.6260(4) 0.7842(2) 0.0698(15) Uani 1 1 d . . . . .
H033 H 1.276983 0.618683 0.797665 0.084 Uiso 1 1 calc R . . . .
C034 C 0.8011(4) 0.2389(4) 0.5908(2) 0.0634(13) Uani 1 1 d . . . . .
H034 H 0.867112 0.267934 0.609161 0.076 Uiso 1 1 calc R . . . .
C035 C 0.5258(5) 0.0919(4) 0.8579(2) 0.0698(15) Uani 1 1 d . . . . .
H035 H 0.530652 0.037615 0.877847 0.084 Uiso 1 1 calc R . . . .
C036 C 0.8504(5) 0.9771(4) 0.7285(3) 0.0744(16) Uani 1 1 d . . . . .
H036 H 0.880197 1.039818 0.746241 0.089 Uiso 1 1 calc R . . . .
C037 C 0.2449(5) 0.2724(4) 0.6242(2) 0.0711(15) Uani 1 1 d . . . . .
H037 H 0.180194 0.268216 0.606204 0.085 Uiso 1 1 calc R . . . .
N038 N 0.6354(4) 0.7814(4) 1.0034(3) 0.0894(17) Uani 1 1 d . . . . .
C039 C 0.7765(5) 0.9611(4) 0.6837(2) 0.0739(16) Uani 1 1 d . . . . .
H039 H 0.756563 1.013867 0.669736 0.089 Uiso 1 1 calc R . . . .
C03A C 0.7756(6) 0.1453(4) 0.5674(2) 0.0776(17) Uani 1 1 d . . . . .
H03A H 0.824280 0.111683 0.569493 0.093 Uiso 1 1 calc R . . . .
C03B C 0.9932(5) 0.3825(5) 0.7250(2) 0.0706(15) Uani 1 1 d . . . . .
H03B H 1.002163 0.347376 0.756597 0.085 Uiso 1 1 calc R . . . .
C03C C 1.0693(5) 0.9794(4) 0.8751(3) 0.0788(17) Uani 1 1 d . . . . .
H03C H 1.094647 1.031666 0.902261 0.095 Uiso 1 1 calc R . . . .
C03D C 1.1375(5) 0.8309(4) 0.5911(2) 0.0695(15) Uani 1 1 d . . . . .
H03D H 1.184118 0.856163 0.565569 0.083 Uiso 1 1 calc R . . . .
C03E C 1.1047(5) 0.9005(4) 0.8778(3) 0.0739(16) Uani 1 1 d . . . . .
H03E H 1.155157 0.897134 0.906255 0.089 Uiso 1 1 calc R . . . .
C03F C 0.4420(5) 0.1239(4) 0.8587(2) 0.0704(15) Uani 1 1 d . . . . .
H03F H 0.387853 0.089334 0.877719 0.085 Uiso 1 1 calc R . . . .
C03G C 1.0631(5) 0.8256(4) 0.8368(3) 0.0727(15) Uani 1 1 d . . . . .
H03G H 1.086730 0.770816 0.838740 0.087 Uiso 1 1 calc R . . . .
C03H C 1.0838(5) 0.6561(5) 0.9649(3) 0.0792(17) Uani 1 1 d . . . . .
H03H H 1.024005 0.653383 0.939360 0.119 Uiso 1 1 calc GR . . . .
H03N H 1.142057 0.706168 0.954307 0.119 Uiso 1 1 calc GR . . . .
H03V H 1.072933 0.671487 1.002705 0.119 Uiso 1 1 calc GR . . . .
C03I C 0.5056(5) -0.0274(4) 0.6419(3) 0.0765(16) Uani 1 1 d . . . . .
H03I H 0.536766 -0.077054 0.642219 0.092 Uiso 1 1 calc R . . . .
C03J C 0.9949(5) 0.5842(4) 0.5485(3) 0.0784(17) Uani 1 1 d . . . . .
H03J H 1.065669 0.604644 0.558628 0.094 Uiso 1 1 calc R . . . .
C03K C 1.0723(5) 0.4283(5) 0.6975(2) 0.0733(16) Uani 1 1 d . . . . .
H03K H 1.137605 0.426028 0.710794 0.088 Uiso 1 1 calc R . . . .
C03L C 0.6806(5) 0.1009(4) 0.5413(2) 0.0745(17) Uani 1 1 d . . . . .
H03L H 0.662612 0.036650 0.525450 0.089 Uiso 1 1 calc R . . . .
C03M C 0.1983(5) 0.3256(5) 0.8348(3) 0.0769(16) Uani 1 1 d . . . . .
H03M H 0.146588 0.355157 0.834955 0.092 Uiso 1 1 calc R . . . .
C03N C 0.6371(5) 0.8561(5) 0.9914(3) 0.0763(16) Uani 1 1 d . . . . .
C03O C 0.9774(5) 0.8005(5) 0.6227(3) 0.0811(18) Uani 1 1 d . . . . .
H03O H 0.910855 0.804553 0.616705 0.097 Uiso 1 1 calc R . . . .
C03P C 0.9549(6) 0.6170(5) 0.5014(3) 0.0827(19) Uani 1 1 d . . . . .
H03P H 0.997530 0.660499 0.479291 0.099 Uiso 1 1 calc R . . . .
C03Q C 0.2831(5) 0.3675(5) 0.8111(3) 0.0848(19) Uani 1 1 d . . . . .
H03Q H 0.289218 0.427466 0.794699 0.102 Uiso 1 1 calc R . . . .
C03R C 0.8516(5) 0.5855(5) 0.4867(3) 0.0774(17) Uani 1 1 d . . . . .
H03R H 0.822029 0.605780 0.454058 0.093 Uiso 1 1 calc R . . . .
C03S C 0.2671(5) 0.1997(5) 0.8577(3) 0.091(2) Uani 1 1 d . . . . .
H03S H 0.262503 0.140573 0.874731 0.109 Uiso 1 1 calc R . . . .
C03T C 1.0602(5) 0.4780(5) 0.6507(3) 0.0754(16) Uani 1 1 d . . . . .
H03T H 1.116272 0.509836 0.632219 0.090 Uiso 1 1 calc R . . . .
C03U C 0.5490(5) 0.0586(4) 0.6754(3) 0.0820(18) Uani 1 1 d . . . . .
H03U H 0.610256 0.066168 0.698372 0.098 Uiso 1 1 calc R . . . .
B03V B 0.3400(5) 0.6655(5) 0.5946(3) 0.0643(16) Uani 1 1 d . . . . .
C03W C 1.0442(5) 0.8407(5) 0.5836(3) 0.0750(17) Uani 1 1 d . . . . .
H03W H 1.024206 0.873334 0.553178 0.090 Uiso 1 1 calc R . . . .
C03X C 0.1901(6) 0.2397(5) 0.8584(3) 0.093(2) Uani 1 1 d . . . . .
H03X H 0.131834 0.207844 0.875219 0.112 Uiso 1 1 calc R . . . .
B03Y B 0.8103(5) 0.9086(5) 0.5175(3) 0.0684(17) Uani 1 1 d . . . . .
B03Z B 0.8790(7) 0.1536(6) 0.8974(3) 0.086(2) Uani 1 1 d . . . . .
C040 C 0.6381(6) 0.9536(5) 0.9745(3) 0.095(2) Uani 1 1 d . . . . .
H04A H 0.592872 0.947609 0.940174 0.142 Uiso 1 1 calc GR . . . .
H04B H 0.706578 0.991069 0.968522 0.142 Uiso 1 1 calc GR . . . .
H04C H 0.615657 0.986657 1.003772 0.142 Uiso 1 1 calc GR . . . .
B041 B 1.3620(7) 0.8391(5) 0.9063(3) 0.080(2) Uani 1 1 d . . . . .
N042 N 1.2009(9) 1.0013(12) 0.7491(6) 0.216(7) Uani 1 1 d . . . . .
C043 C 1.2654(11) 0.9708(9) 0.7527(4) 0.130(4) Uani 1 1 d . . . . .
C044 C 1.3543(9) 0.9290(8) 0.7576(4) 0.146(4) Uani 1 1 d . . . . .
H04D H 1.356180 0.896532 0.722108 0.220 Uiso 1 1 calc GR . . . .
H04E H 1.346068 0.882329 0.786491 0.220 Uiso 1 1 calc GR . . . .
H04F H 1.417319 0.981651 0.767193 0.220 Uiso 1 1 calc GR . . . .
N045 N 0.9936(7) 1.1953(8) 0.6534(8) 0.254(8) Uani 1 1 d . . . . .
C046 C 1.0576(8) 1.0510(7) 0.6504(5) 0.146(4) Uani 1 1 d . . . . .
H04G H 1.092540 1.055915 0.617335 0.218 Uiso 1 1 calc GR . . . .
H04H H 0.999974 0.991905 0.646590 0.218 Uiso 1 1 calc GR . . . .
H04I H 1.103863 1.048691 0.683124 0.218 Uiso 1 1 calc GR . . . .
C047 C 1.0241(9) 1.1312(8) 0.6564(9) 0.220(9) 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 1.896(4) . ?
Fe01 N00K 2.004(5) . ?
Fe01 N00N 1.899(4) . ?
Fe01 N00P 1.962(4) . ?
Fe01 N00S 2.010(4) . ?
Fe01 N00X 1.978(5) . ?
Fe02 N00L 2.005(5) . ?
Fe02 N00M 1.976(5) . ?
Fe02 N00U 1.892(5) . ?
Fe02 N00Y 1.996(5) . ?
Fe02 N00Z 1.968(4) . ?
Fe02 N012 1.918(5) . ?
Fe03 N00O 2.123(5) . ?
Fe03 N00Q 2.109(5) . ?
Fe03 N00W 2.148(4) . ?
Fe03 N011 2.154(4) . ?
Fe03 N013 2.274(5) . ?
Fe03 N014 2.320(5) . ?
F004 B03Y 1.415(8) . ?
F005 B03Y 1.386(7) . ?
F006 B03V 1.393(8) . ?
F007 B03V 1.361(7) . ?
F008 B03Y 1.427(8) . ?
F009 B03Z 1.388(9) . ?
F00A B03Y 1.357(7) . ?
F00B B03V 1.374(8) . ?
N00C C01C 1.369(7) . ?
N00C C01E 1.365(7) . ?
F00D B041 1.374(9) . ?
F00E B03Z 1.362(9) . ?
F00F B041 1.380(9) . ?
F00G B03Z 1.421(10) . ?
F00H B03Z 1.378(9) . ?
F00I B03V 1.390(7) . ?
F00J B041 1.376(8) . ?
N00K C019 1.369(6) . ?
N00K C01J 1.372(6) . ?
N00L N00W 1.365(6) . ?
N00L C01F 1.379(7) . ?
N00M C02L 1.383(7) . ?
N00M C02X 1.337(7) . ?
N00N C01B 1.367(7) . ?
N00N C01G 1.351(7) . ?
N00O C023 1.344(7) . ?
N00O C02E 1.348(6) . ?
N00P N00V 1.350(6) . ?
N00P C01A 1.362(6) . ?
N00Q C01Q 1.343(7) . ?
N00Q C032 1.362(7) . ?
N00R C01H 1.361(7) . ?
N00R C01K 1.326(7) . ?
N00S N011 1.357(6) . ?
N00S C01D 1.376(6) . ?
N00T N00Z 1.346(6) . ?
N00T C028 1.372(6) . ?
N00U C021 1.363(7) . ?
N00U C02R 1.348(7) . ?
N00V C01M 1.376(6) . ?
N00W C01W 1.378(7) . ?
N00X C01Y 1.370(7) . ?
N00X C02G 1.348(7) . ?
N00Y C02K 1.384(7) . ?
N00Y C034 1.362(7) . ?
N00Z C01X 1.368(7) . ?
N010 C018 1.333(7) . ?
N010 C026 1.362(7) . ?
N011 C02M 1.370(7) . ?
N012 C01S 1.374(7) . ?
N012 C02F 1.357(7) . ?
N013 C02V 1.342(7) . ?
N013 C03O 1.327(7) . ?
N014 C02Q 1.343(7) . ?
N014 C03G 1.324(7) . ?
N015 C01L 1.147(7) . ?
N016 C01T 1.348(7) . ?
N016 C03U 1.344(8) . ?
F017 B041 1.383(9) . ?
C018 C028 1.464(7) . ?
C018 C02S 1.396(7) . ?
C019 C01V 1.369(7) . ?
C01A C01B 1.443(7) . ?
C01A C01P 1.426(7) . ?
C01B C01N 1.384(7) . ?
C01C C01J 1.474(7) . ?
C01C C01R 1.375(7) . ?
C01D C01E 1.466(7) . ?
C01D C02B 1.383(7) . ?
C01E C01Z 1.371(7) . ?
C01F C024 1.382(8) . ?
C01F C02F 1.448(8) . ?
C01G C01U 1.386(7) . ?
C01G C01Y 1.445(7) . ?
C01H C01T 1.505(8) . ?
C01H C025 1.366(8) . ?
N01I C029 1.336(7) . ?
N01I C03Q 1.364(8) . ?
C01J C01O 1.382(7) . ?
C01K C01M 1.493(7) . ?
C01K C02I 1.405(8) . ?
C01L C03H 1.440(8) . ?
C01M C01P 1.350(7) . ?
C01N C02A 1.404(8) . ?
C01O C02P 1.387(8) . ?
C01Q C01W 1.436(8) . ?
C01Q C02U 1.402(8) . ?
C01R C022 1.395(8) . ?
C01S C02K 1.463(8) . ?
C01S C02T 1.374(8) . ?
C01T C020 1.408(8) . ?
C01U C02A 1.384(8) . ?
C01V C02P 1.383(7) . ?
C01W C024 1.391(8) . ?
C01X C021 1.445(8) . ?
C01X C031 1.387(7) . ?
C01Y C02J 1.427(8) . ?
C01Z C022 1.387(8) . ?
C020 C027 1.387(8) . ?
C021 C03B 1.409(8) . ?
C023 C02V 1.465(7) . ?
C023 C02Z 1.401(8) . ?
C025 C037 1.390(8) . ?
C026 C029 1.492(8) . ?
C026 C03F 1.385(7) . ?
C027 C03I 1.371(8) . ?
C028 C031 1.394(8) . ?
C029 C03S 1.364(8) . ?
C02B C02M 1.374(7) . ?
C02C C02H 1.395(8) . ?
C02C C02T 1.365(8) . ?
C02D C02G 1.389(8) . ?
C02D C02O 1.379(8) . ?
C02E C02M 1.466(7) . ?
C02E C030 1.410(8) . ?
C02F C02H 1.400(8) . ?
C02I C037 1.389(8) . ?
C02J C02O 1.366(8) . ?
C02K C02Y 1.377(8) . ?
C02L C02R 1.450(8) . ?
C02L C03J 1.390(8) . ?
C02N C02V 1.409(8) . ?
C02N C03D 1.385(8) . ?
C02Q C02W 1.412(8) . ?
C02Q C032 1.482(8) . ?
C02R C03T 1.394(8) . ?
C02S C035 1.380(8) . ?
C02U C039 1.369(8) . ?
C02W C03C 1.378(9) . ?
C02X C03R 1.379(8) . ?
C02Y C03L 1.385(9) . ?
C02Z C033 1.368(8) . ?
C030 C033 1.388(8) . ?
C032 C036 1.409(8) . ?
C034 C03A 1.389(8) . ?
C035 C03F 1.392(8) . ?
C036 C039 1.386(9) . ?
N038 C03N 1.123(8) . ?
C03A C03L 1.372(9) . ?
C03B C03K 1.364(8) . ?
C03C C03E 1.379(8) . ?
C03D C03W 1.355(8) . ?
C03E C03G 1.400(8) . ?
C03I C03U 1.407(8) . ?
C03J C03P 1.381(9) . ?
C03K C03T 1.384(9) . ?
C03M C03Q 1.359(9) . ?
C03M C03X 1.362(9) . ?
C03N C040 1.478(9) . ?
C03O C03W 1.419(8) . ?
C03P C03R 1.387(10) . ?
C03S C03X 1.376(9) . ?
N042 C043 1.120(17) . ?
C043 C044 1.541(17) . ?
N045 C047 1.136(13) . ?
C046 C047 1.391(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 79.93(17) . . ?
N00C Fe01 N00N 174.21(19) . . ?
N00C Fe01 N00P 100.85(17) . . ?
N00C Fe01 N00S 80.23(17) . . ?
N00C Fe01 N00X 98.70(17) . . ?
N00K Fe01 N00S 160.15(17) . . ?
N00N Fe01 N00K 94.39(18) . . ?
N00N Fe01 N00P 79.94(17) . . ?
N00N Fe01 N00S 105.44(18) . . ?
N00N Fe01 N00X 80.53(18) . . ?
N00P Fe01 N00K 87.87(17) . . ?
N00P Fe01 N00S 96.28(17) . . ?
N00P Fe01 N00X 160.44(17) . . ?
N00X Fe01 N00K 94.80(17) . . ?
N00X Fe01 N00S 87.77(18) . . ?
N00M Fe02 N00L 87.50(18) . . ?
N00M Fe02 N00Y 94.62(18) . . ?
N00U Fe02 N00L 104.98(19) . . ?
N00U Fe02 N00M 80.7(2) . . ?
N00U Fe02 N00Y 94.6(2) . . ?
N00U Fe02 N00Z 79.84(19) . . ?
N00U Fe02 N012 174.8(2) . . ?
N00Y Fe02 N00L 160.34(19) . . ?
N00Z Fe02 N00L 95.68(17) . . ?
N00Z Fe02 N00M 160.4(2) . . ?
N00Z Fe02 N00Y 88.85(18) . . ?
N012 Fe02 N00L 80.17(19) . . ?
N012 Fe02 N00M 99.05(19) . . ?
N012 Fe02 N00Y 80.2(2) . . ?
N012 Fe02 N00Z 100.52(18) . . ?
N00O Fe03 N00W 123.72(17) . . ?
N00O Fe03 N011 78.02(16) . . ?
N00O Fe03 N013 71.89(16) . . ?
N00O Fe03 N014 85.23(17) . . ?
N00Q Fe03 N00O 150.66(18) . . ?
N00Q Fe03 N00W 77.25(18) . . ?
N00Q Fe03 N011 120.61(18) . . ?
N00Q Fe03 N013 88.88(17) . . ?
N00Q Fe03 N014 72.84(17) . . ?
N00W Fe03 N011 102.00(17) . . ?
N00W Fe03 N013 91.13(17) . . ?
N00W Fe03 N014 149.96(17) . . ?
N011 Fe03 N013 149.57(17) . . ?
N011 Fe03 N014 91.03(17) . . ?
N013 Fe03 N014 90.92(18) . . ?
C01C N00C Fe01 120.5(4) . . ?
C01E N00C Fe01 120.4(3) . . ?
C01E N00C C01C 119.0(4) . . ?
C019 N00K Fe01 128.2(3) . . ?
C019 N00K C01J 116.7(5) . . ?
C01J N00K Fe01 114.9(3) . . ?
N00W N00L Fe02 137.6(4) . . ?
N00W N00L C01F 107.4(4) . . ?
C01F N00L Fe02 112.6(4) . . ?
C02L N00M Fe02 114.0(4) . . ?
C02X N00M Fe02 127.6(4) . . ?
C02X N00M C02L 118.0(5) . . ?
C01B N00N Fe01 119.2(3) . . ?
C01G N00N Fe01 119.4(3) . . ?
C01G N00N C01B 120.6(4) . . ?
C023 N00O Fe03 121.0(3) . . ?
C023 N00O C02E 120.9(5) . . ?
C02E N00O Fe03 115.8(4) . . ?
N00V N00P Fe01 138.9(3) . . ?
N00V N00P C01A 105.4(4) . . ?
C01A N00P Fe01 115.1(3) . . ?
C01Q N00Q Fe03 116.6(4) . . ?
C01Q N00Q C032 120.7(5) . . ?
C032 N00Q Fe03 121.1(4) . . ?
C01K N00R C01H 117.7(5) . . ?
N011 N00S Fe01 140.1(3) . . ?
N011 N00S C01D 104.9(4) . . ?
C01D N00S Fe01 113.0(3) . . ?
N00Z N00T C028 111.4(4) . . ?
C021 N00U Fe02 118.7(4) . . ?
C02R N00U Fe02 119.5(4) . . ?
C02R N00U C021 121.1(5) . . ?
N00P N00V C01M 110.8(4) . . ?
N00L N00W Fe03 140.1(3) . . ?
N00L N00W C01W 107.3(4) . . ?
C01W N00W Fe03 112.0(3) . . ?
C01Y N00X Fe01 114.0(3) . . ?
C02G N00X Fe01 127.9(4) . . ?
C02G N00X C01Y 118.0(5) . . ?
C02K N00Y Fe02 115.1(4) . . ?
C034 N00Y Fe02 127.9(4) . . ?
C034 N00Y C02K 116.7(5) . . ?
N00T N00Z Fe02 138.1(3) . . ?
N00T N00Z C01X 105.6(4) . . ?
C01X N00Z Fe02 115.8(4) . . ?
C018 N010 C026 119.4(4) . . ?
N00S N011 Fe03 138.4(3) . . ?
N00S N011 C02M 108.9(4) . . ?
C02M N011 Fe03 111.5(3) . . ?
C01S N012 Fe02 119.1(4) . . ?
C02F N012 Fe02 119.6(4) . . ?
C02F N012 C01S 121.2(5) . . ?
C02V N013 Fe03 115.6(4) . . ?
C03O N013 Fe03 126.4(4) . . ?
C03O N013 C02V 117.9(5) . . ?
C02Q N014 Fe03 114.6(4) . . ?
C03G N014 Fe03 127.6(4) . . ?
C03G N014 C02Q 117.1(5) . . ?
C03U N016 C01T 119.0(5) . . ?
N010 C018 C028 117.2(4) . . ?
N010 C018 C02S 123.2(5) . . ?
C02S C018 C028 119.6(5) . . ?
C01V C019 N00K 122.2(5) . . ?
N00P C01A C01B 114.1(5) . . ?
N00P C01A C01P 110.3(5) . . ?
C01P C01A C01B 135.6(5) . . ?
N00N C01B C01A 110.6(4) . . ?
N00N C01B C01N 120.9(5) . . ?
C01N C01B C01A 128.4(5) . . ?
N00C C01C C01J 110.8(4) . . ?
N00C C01C C01R 121.4(5) . . ?
C01R C01C C01J 127.8(5) . . ?
N00S C01D C01E 114.5(5) . . ?
N00S C01D C02B 112.6(4) . . ?
C02B C01D C01E 132.9(5) . . ?
N00C C01E C01D 110.3(4) . . ?
N00C C01E C01Z 121.9(5) . . ?
C01Z C01E C01D 127.8(5) . . ?
N00L C01F C024 110.6(5) . . ?
N00L C01F C02F 115.3(5) . . ?
C024 C01F C02F 134.1(5) . . ?
N00N C01G C01U 120.7(5) . . ?
N00N C01G C01Y 111.3(4) . . ?
C01U C01G C01Y 127.8(5) . . ?
N00R C01H C01T 116.0(5) . . ?
N00R C01H C025 122.6(5) . . ?
C025 C01H C01T 121.4(5) . . ?
C029 N01I C03Q 117.3(5) . . ?
N00K C01J C01C 113.4(5) . . ?
N00K C01J C01O 122.8(5) . . ?
C01O C01J C01C 123.9(5) . . ?
N00R C01K C01M 118.3(5) . . ?
N00R C01K C02I 123.4(5) . . ?
C02I C01K C01M 118.3(5) . . ?
N015 C01L C03H 179.3(7) . . ?
N00V C01M C01K 119.1(5) . . ?
C01P C01M N00V 108.7(5) . . ?
C01P C01M C01K 132.1(5) . . ?
C01B C01N C02A 118.4(5) . . ?
C01J C01O C02P 119.4(5) . . ?
C01M C01P C01A 104.8(4) . . ?
N00Q C01Q C01W 114.1(5) . . ?
N00Q C01Q C02U 120.4(5) . . ?
C02U C01Q C01W 125.3(5) . . ?
C01C C01R C022 118.7(5) . . ?
N012 C01S C02K 111.9(5) . . ?
C02T C01S N012 119.7(6) . . ?
C02T C01S C02K 128.3(6) . . ?
N016 C01T C01H 116.7(5) . . ?
N016 C01T C020 121.1(5) . . ?
C020 C01T C01H 122.1(5) . . ?
C02A C01U C01G 119.3(5) . . ?
C019 C01V C02P 120.8(5) . . ?
N00W C01W C01Q 118.5(5) . . ?
N00W C01W C024 110.4(5) . . ?
C024 C01W C01Q 131.0(5) . . ?
N00Z C01X C021 112.2(5) . . ?
N00Z C01X C031 110.6(5) . . ?
C031 C01X C021 137.1(5) . . ?
N00X C01Y C01G 114.4(5) . . ?
N00X C01Y C02J 119.7(5) . . ?
C02J C01Y C01G 125.9(5) . . ?
C01E C01Z C022 118.8(5) . . ?
C027 C020 C01T 119.2(5) . . ?
N00U C021 C01X 112.3(5) . . ?
N00U C021 C03B 120.5(5) . . ?
C03B C021 C01X 127.0(5) . . ?
C01Z C022 C01R 120.2(5) . . ?
N00O C023 C02V 113.8(5) . . ?
N00O C023 C02Z 120.9(5) . . ?
C02Z C023 C02V 125.3(5) . . ?
C01F C024 C01W 104.2(5) . . ?
C01H C025 C037 119.7(5) . . ?
N010 C026 C029 117.7(5) . . ?
N010 C026 C03F 119.8(5) . . ?
C03F C026 C029 122.5(5) . . ?
C03I C027 C020 119.7(5) . . ?
N00T C028 C018 120.3(5) . . ?
N00T C028 C031 106.8(5) . . ?
C031 C028 C018 132.9(5) . . ?
N01I C029 C026 115.7(5) . . ?
N01I C029 C03S 121.1(6) . . ?
C03S C029 C026 123.1(5) . . ?
C01U C02A C01N 120.0(5) . . ?
C02M C02B C01D 102.9(4) . . ?
C02T C02C C02H 121.8(6) . . ?
C02O C02D C02G 119.8(5) . . ?
N00O C02E C02M 113.8(5) . . ?
N00O C02E C030 120.8(5) . . ?
C030 C02E C02M 125.4(5) . . ?
N012 C02F C01F 110.9(5) . . ?
N012 C02F C02H 120.3(5) . . ?
C02H C02F C01F 128.8(6) . . ?
N00X C02G C02D 123.2(5) . . ?
C02C C02H C02F 117.4(6) . . ?
C037 C02I C01K 118.0(6) . . ?
C02O C02J C01Y 121.2(5) . . ?
N00Y C02K C01S 113.2(5) . . ?
C02Y C02K N00Y 122.6(6) . . ?
C02Y C02K C01S 124.3(6) . . ?
N00M C02L C02R 113.4(5) . . ?
N00M C02L C03J 120.0(6) . . ?
C03J C02L C02R 126.6(6) . . ?
N011 C02M C02B 110.7(5) . . ?
N011 C02M C02E 118.8(4) . . ?
C02B C02M C02E 130.5(5) . . ?
C03D C02N C02V 119.4(6) . . ?
C02J C02O C02D 118.0(5) . . ?
C01V C02P C01O 118.0(5) . . ?
N014 C02Q C02W 122.0(6) . . ?
N014 C02Q C032 115.2(5) . . ?
C02W C02Q C032 122.8(5) . . ?
N00U C02R C02L 111.6(5) . . ?
N00U C02R C03T 120.1(6) . . ?
C03T C02R C02L 128.1(6) . . ?
C035 C02S C018 117.7(6) . . ?
C02C C02T C01S 119.4(6) . . ?
C039 C02U C01Q 119.4(6) . . ?
N013 C02V C023 115.2(5) . . ?
N013 C02V C02N 121.5(5) . . ?
C02N C02V C023 123.2(5) . . ?
C03C C02W C02Q 119.2(6) . . ?
N00M C02X C03R 124.2(6) . . ?
C02K C02Y C03L 119.6(6) . . ?
C033 C02Z C023 118.3(6) . . ?
C033 C030 C02E 117.5(5) . . ?
C01X C031 C028 105.6(5) . . ?
N00Q C032 C02Q 114.4(5) . . ?
N00Q C032 C036 120.7(6) . . ?
C036 C032 C02Q 124.9(6) . . ?
C02Z C033 C030 121.6(6) . . ?
N00Y C034 C03A 122.1(6) . . ?
C02S C035 C03F 119.1(5) . . ?
C039 C036 C032 118.0(6) . . ?
C02I C037 C025 118.6(6) . . ?
C02U C039 C036 120.7(6) . . ?
C03L C03A C034 120.3(6) . . ?
C03K C03B C021 117.8(6) . . ?
C02W C03C C03E 119.3(6) . . ?
C03W C03D C02N 119.6(5) . . ?
C03C C03E C03G 117.2(6) . . ?
C026 C03F C035 120.5(6) . . ?
N014 C03G C03E 125.2(6) . . ?
C027 C03I C03U 118.4(6) . . ?
C03P C03J C02L 120.6(7) . . ?
C03B C03K C03T 121.8(6) . . ?
C03A C03L C02Y 118.7(6) . . ?
C03Q C03M C03X 117.8(6) . . ?
N038 C03N C040 178.8(8) . . ?
N013 C03O C03W 123.8(6) . . ?
C03J C03P C03R 119.1(6) . . ?
C03M C03Q N01I 123.9(6) . . ?
C02X C03R C03P 118.0(6) . . ?
C029 C03S C03X 120.7(6) . . ?
C03K C03T C02R 118.7(6) . . ?
N016 C03U C03I 122.6(6) . . ?
F007 B03V F006 111.5(5) . . ?
F007 B03V F00B 110.2(5) . . ?
F007 B03V F00I 109.6(5) . . ?
F00B B03V F006 112.3(5) . . ?
F00B B03V F00I 107.5(5) . . ?
F00I B03V F006 105.5(5) . . ?
C03D C03W C03O 117.7(6) . . ?
C03M C03X C03S 119.2(7) . . ?
F004 B03Y F008 107.4(5) . . ?
F005 B03Y F004 109.0(5) . . ?
F005 B03Y F008 107.5(5) . . ?
F00A B03Y F004 110.6(5) . . ?
F00A B03Y F005 112.3(6) . . ?
F00A B03Y F008 109.8(5) . . ?
F009 B03Z F00G 109.1(7) . . ?
F00E B03Z F009 110.6(6) . . ?
F00E B03Z F00G 110.9(6) . . ?
F00E B03Z F00H 109.6(7) . . ?
F00H B03Z F009 110.9(6) . . ?
F00H B03Z F00G 105.7(6) . . ?
F00D B041 F00F 111.8(7) . . ?
F00D B041 F00J 111.6(6) . . ?
F00D B041 F017 109.1(7) . . ?
F00F B041 F017 107.5(6) . . ?
F00J B041 F00F 110.0(6) . . ?
F00J B041 F017 106.7(6) . . ?
N042 C043 C044 179.9(16) . . ?
N045 C047 C046 170(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_1_5mj_off
_database_code_depnum_ccdc_archive 'CCDC 1942308'
loop_
_audit_author_name
_audit_author_address
'Jose Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_off 
;
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_1_5mj_off 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.332 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT414_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Short Intra D-H..H-X       H00T     ..H016             1.76 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: FCF-based   Twin Law ( 0 1-1)[ 1 4-1] Est.d BASF       0.94 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Hirshfeld Test Diff for    C014     --C02Q     .       11.7 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_off_2 
;
PROBLEM: FCF-based   Twin Law ( 1 0 1)[ 3 1 1] Est.d BASF       0.68 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT084_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.26 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_off_2 
;
PROBLEM: Hirshfeld Test Diff for    C016     --C03U     .        5.6 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Large Hirshfeld Difference C03A     --C03L     .       0.17 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C03Q Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C014 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT243_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: High   'Solvent' Ueq as Compared to Neighbors of       C047 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C03N Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.159 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00864 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Large K Value in the Analysis of Variance ......    310.612 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 04:56 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         'C95 H63 Fe3 N21, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C103 H75 B4 F16 Fe2.92 N25'
_chemical_formula_weight         2173.20
_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 0.0052 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   0.683
_exptl_absorpt_coefficient_mu    0.825
_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    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2216
_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  0.3324
_diffrn_reflns_av_unetI/netI     0.5191
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            180319
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.462
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.865
_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                8925
_reflns_number_total             17965
_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         1.406
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.0219(14)
_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   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2751
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      0.957
_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)+(0.1613P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2607
_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(0.92)
3.a Aromatic/amide H refined with riding coordinates:
 N00T(H00T), C016(H016), C019(H019), C01I(H01I), 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 0.66574(6) 0.58159(5) 0.85158(3) 0.0572(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75303(6) 0.42059(5) 0.62471(3) 0.0599(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90302(6) 0.69643(6) 0.73374(3) 0.0554(3) Uani 0.92 1 d . . P . .
F004 F 0.8660(3) 0.9518(2) 0.56862(13) 0.0767(9) Uani 1 1 d . . . . .
F005 F 0.8317(3) 0.9749(2) 0.47716(13) 0.0754(9) Uani 1 1 d . . . . .
F006 F 0.3849(3) 0.7317(3) 0.63915(15) 0.0880(10) Uani 1 1 d . . . . .
F007 F 0.2787(3) 0.6995(3) 0.55872(14) 0.0924(11) Uani 1 1 d . . . . .
F008 F 0.7072(3) 0.8882(3) 0.52393(15) 0.0869(10) Uani 1 1 d . . . . .
F009 F 0.8319(3) 0.1068(3) 0.84721(17) 0.0992(12) Uani 1 1 d . . . . .
F00A F 0.8293(3) 0.8252(3) 0.50407(15) 0.0975(12) Uani 1 1 d . . . . .
F00B F 0.4098(3) 0.6404(3) 0.56709(16) 0.0999(12) Uani 1 1 d . . . . .
N00C N 0.6628(3) 0.4673(3) 0.88870(17) 0.0559(10) Uani 1 1 d . . . . .
F00D F 1.4258(3) 0.8248(3) 0.87042(17) 0.1056(13) Uani 1 1 d . . . . .
F00E F 0.9445(3) 0.1096(3) 0.92071(16) 0.1051(14) Uani 1 1 d . . . . .
F00F F 1.2717(3) 0.7659(3) 0.9001(2) 0.1026(13) Uani 1 1 d . . . . .
F00G F 0.8037(3) 0.1528(3) 0.93208(18) 0.1060(13) Uani 1 1 d . . . . .
F00H F 0.9292(3) 0.2498(3) 0.89131(18) 0.0989(12) Uani 1 1 d . . . . .
F00I F 0.2836(3) 0.5824(3) 0.61753(17) 0.0997(12) Uani 1 1 d . . . . .
F00J F 1.3451(3) 0.9269(3) 0.90039(18) 0.0938(11) Uani 1 1 d . . . . .
N00K N 0.5422(3) 0.5644(3) 0.88910(17) 0.0589(11) Uani 1 1 d . . . . .
N00L N 0.7245(3) 0.5432(3) 0.64653(16) 0.0583(10) Uani 1 1 d . . . . .
N00M N 0.8302(4) 0.4931(3) 0.56763(18) 0.0640(11) Uani 1 1 d . . . . .
N00N N 0.6587(3) 0.6969(3) 0.81878(17) 0.0558(10) Uani 1 1 d . . . . .
N00O N 1.0321(4) 0.6500(3) 0.74593(18) 0.0656(12) Uani 1 1 d . . . . .
N00P N 0.5766(3) 0.5265(3) 0.78316(17) 0.0550(10) Uani 1 1 d . . . . .
N00Q N 0.8358(3) 0.8077(3) 0.72202(19) 0.0648(12) Uani 1 1 d . . . . .
N00R N 0.4367(3) 0.2850(3) 0.67543(16) 0.0588(11) Uani 1 1 d . . . . .
N00S N 0.7897(3) 0.5581(3) 0.82805(17) 0.0603(11) Uani 1 1 d . . . . .
N00T N 0.6422(4) 0.3141(3) 0.71988(17) 0.0605(11) Uani 1 1 d . . . . .
H00T H 0.580614 0.313381 0.707992 0.073 Uiso 1 1 calc R . . . .
N00U N 0.8847(3) 0.4354(3) 0.65800(19) 0.0638(11) Uani 1 1 d . . . . .
N00V N 0.5260(3) 0.4378(3) 0.75817(17) 0.0587(11) Uani 1 1 d . . . . .
N00W N 0.7781(4) 0.6314(3) 0.67228(17) 0.0629(11) Uani 1 1 d . . . . .
N00X N 0.7553(3) 0.6778(3) 0.90828(17) 0.0590(11) Uani 1 1 d . . . . .
N00Y N 0.7346(4) 0.2909(3) 0.58856(18) 0.0658(12) Uani 1 1 d . . . . .
N00Z N 0.7239(3) 0.3580(3) 0.69433(17) 0.0588(11) Uani 1 1 d . . . . .
N010 N 0.5125(3) 0.2542(3) 0.80326(17) 0.0593(11) Uani 1 1 d . . . . .
N011 N 0.8699(3) 0.6033(3) 0.80076(17) 0.0591(11) Uani 1 1 d . . . . .
N012 N 0.6199(3) 0.3945(3) 0.58704(17) 0.0628(11) Uani 1 1 d . . . . .
N013 N 1.0022(4) 0.7578(3) 0.6673(2) 0.0698(13) Uani 1 1 d . . . . .
C014 C 0.9930(4) 0.8246(3) 0.7956(2) 0.0505(11) Uani 1 1 d . . . . .
N015 N 1.1144(4) 0.4889(4) 0.9600(2) 0.0772(14) Uani 1 1 d . . . . .
C016 C 0.5062(4) 0.1293(4) 0.6754(2) 0.0545(12) Uani 1 1 d . . . . .
H016 H 0.537476 0.186625 0.698342 0.065 Uiso 1 1 calc R . . . .
F017 F 1.4059(3) 0.8396(3) 0.96008(17) 0.1121(14) Uani 1 1 d . . . . .
C018 C 0.5912(4) 0.2202(4) 0.8007(2) 0.0590(13) Uani 1 1 d . . . . .
C019 C 0.4816(4) 0.6217(4) 0.8880(2) 0.0584(12) Uani 1 1 d . . . . .
H019 H 0.501075 0.681254 0.870482 0.070 Uiso 1 1 calc R . . . .
C01A C 0.5442(4) 0.5910(4) 0.7519(2) 0.0571(12) Uani 1 1 d . . . . .
C01B C 0.5917(4) 0.6908(4) 0.7728(2) 0.0608(13) Uani 1 1 d . . . . .
C01C C 0.5845(4) 0.4245(4) 0.9178(2) 0.0571(12) Uani 1 1 d . . . . .
C01D C 0.8175(4) 0.4872(4) 0.8567(2) 0.0598(13) Uani 1 1 d . . . . .
C01E C 0.7404(4) 0.4298(4) 0.88881(19) 0.0558(12) Uani 1 1 d . . . . .
C01F C 0.6390(4) 0.5526(4) 0.6177(2) 0.0618(13) Uani 1 1 d . . . . .
C01G C 0.7077(4) 0.7828(4) 0.8456(2) 0.0602(13) Uani 1 1 d . . . . .
C01H C 0.3774(4) 0.2023(4) 0.6463(2) 0.0585(13) Uani 1 1 d . . . . .
C01I C 0.3580(4) 0.3281(4) 0.8099(2) 0.0569(12) Uani 1 1 d . . . . .
H01I H 0.416079 0.360024 0.793041 0.068 Uiso 1 1 calc R . . . .
C01J C 0.5123(4) 0.4796(4) 0.9156(2) 0.0598(13) Uani 1 1 d . . . . .
C01K C 0.4000(4) 0.3589(4) 0.6793(2) 0.0597(13) Uani 1 1 d . . . . .
C01L C 1.1023(4) 0.5624(5) 0.9627(2) 0.0658(14) Uani 1 1 d . . . . .
C01M C 0.4626(4) 0.4476(4) 0.7131(2) 0.0606(13) Uani 1 1 d . . . . .
C01N C 0.5695(4) 0.7728(4) 0.7530(2) 0.0615(13) Uani 1 1 d . . . . .
H01N H 0.521346 0.768226 0.721714 0.074 Uiso 1 1 calc R . . . .
C01O C 0.4234(4) 0.4520(4) 0.9391(2) 0.0611(13) Uani 1 1 d . . . . .
H01O H 0.404809 0.393020 0.957260 0.073 Uiso 1 1 calc R . . . .
C01P C 0.4715(4) 0.5433(4) 0.7088(2) 0.0572(12) Uani 1 1 d . . . . .
H01P H 0.435703 0.571225 0.682165 0.069 Uiso 1 1 calc R . . . .
C01Q C 0.7616(4) 0.7930(4) 0.6800(2) 0.0657(14) Uani 1 1 d . . . . .
C01R C 0.5817(4) 0.3418(4) 0.9450(2) 0.0622(13) Uani 1 1 d . . . . .
H01R H 0.526224 0.311433 0.964332 0.075 Uiso 1 1 calc R . . . .
C01S C 0.5742(5) 0.3068(4) 0.5594(2) 0.0665(14) Uani 1 1 d . . . . .
C01T C 0.4215(4) 0.1200(4) 0.6439(2) 0.0646(14) Uani 1 1 d . . . . .
C01U C 0.6909(4) 0.8675(4) 0.8279(2) 0.0644(14) Uani 1 1 d . . . . .
H01U H 0.725997 0.927988 0.847134 0.077 Uiso 1 1 calc R . . . .
C01V C 0.3926(4) 0.5965(4) 0.9115(2) 0.0636(14) Uani 1 1 d . . . . .
H01V H 0.352679 0.639022 0.910621 0.076 Uiso 1 1 calc R . . . .
C01W C 0.7221(4) 0.6930(4) 0.6576(2) 0.0605(13) Uani 1 1 d . . . . .
C01X C 0.8028(4) 0.3430(4) 0.7257(2) 0.0593(13) Uani 1 1 d . . . . .
C01Y C 0.7691(4) 0.7726(4) 0.8955(2) 0.0611(13) Uani 1 1 d . . . . .
C01Z C 0.7411(4) 0.3467(4) 0.9155(2) 0.0605(13) Uani 1 1 d . . . . .
H01Z H 0.795023 0.320257 0.914261 0.073 Uiso 1 1 calc R . . . .
C020 C 0.3742(4) 0.0367(4) 0.6089(2) 0.0654(14) Uani 1 1 d . . . . .
H020 H 0.313593 0.031002 0.585791 0.078 Uiso 1 1 calc R . . . .
C021 C 0.8978(4) 0.3896(4) 0.7054(2) 0.0637(14) Uani 1 1 d . . . . .
C022 C 0.6601(4) 0.3032(4) 0.9440(2) 0.0624(13) Uani 1 1 d . . . . .
H022 H 0.658681 0.246461 0.963061 0.075 Uiso 1 1 calc R . . . .
C023 C 1.1136(4) 0.6915(4) 0.7209(2) 0.0600(13) Uani 1 1 d . . . . .
C024 C 0.6363(4) 0.6458(4) 0.6231(2) 0.0616(13) Uani 1 1 d . . . . .
H024 H 0.586345 0.671927 0.606690 0.074 Uiso 1 1 calc R . . . .
C025 C 0.2829(4) 0.1939(4) 0.6217(2) 0.0631(13) Uani 1 1 d . . . . .
H025 H 0.242773 0.134968 0.602530 0.076 Uiso 1 1 calc R . . . .
C026 C 0.4372(5) 0.2060(4) 0.8318(2) 0.0646(14) Uani 1 1 d . . . . .
C027 C 0.4179(4) -0.0371(4) 0.6089(2) 0.0669(14) Uani 1 1 d . . . . .
H027 H 0.386820 -0.094492 0.585919 0.080 Uiso 1 1 calc R . . . .
C028 C 0.6670(4) 0.2713(4) 0.7661(2) 0.0622(13) Uani 1 1 d . . . . .
C029 C 0.3500(4) 0.2446(4) 0.8326(2) 0.0646(14) Uani 1 1 d . . . . .
C02A C 0.6221(5) 0.8624(4) 0.7817(2) 0.0661(14) Uani 1 1 d . . . . .
H02A H 0.610157 0.919874 0.769244 0.079 Uiso 1 1 calc R . . . .
C02B C 0.9131(4) 0.4878(4) 0.8497(2) 0.0602(13) Uani 1 1 d . . . . .
H02B H 0.949493 0.447465 0.865599 0.072 Uiso 1 1 calc R . . . .
C02C C 0.4297(5) 0.3561(5) 0.5334(2) 0.0714(16) Uani 1 1 d . . . . .
H02C H 0.362907 0.341859 0.515715 0.086 Uiso 1 1 calc R . . . .
C02D C 0.8742(4) 0.7358(4) 0.9899(2) 0.0678(15) Uani 1 1 d . . . . .
H02D H 0.907780 0.721105 1.022940 0.081 Uiso 1 1 calc R . . . .
C02E C 1.0383(4) 0.5964(4) 0.7905(2) 0.0628(13) Uani 1 1 d . . . . .
C02F C 0.5742(4) 0.4641(4) 0.5871(2) 0.0611(13) Uani 1 1 d . . . . .
C02G C 0.8062(4) 0.6621(4) 0.9551(2) 0.0673(14) Uani 1 1 d . . . . .
H02G H 0.795298 0.597171 0.965179 0.081 Uiso 1 1 calc R . . . .
C02H C 0.4780(5) 0.4472(4) 0.5598(2) 0.0689(15) Uani 1 1 d . . . . .
H02H H 0.446092 0.496363 0.559021 0.083 Uiso 1 1 calc R . . . .
C02I C 0.3046(4) 0.3571(4) 0.6539(2) 0.0667(14) Uani 1 1 d . . . . .
H02I H 0.281683 0.412116 0.656394 0.080 Uiso 1 1 calc R . . . .
C02J C 0.8395(4) 0.8493(4) 0.9291(2) 0.0648(14) Uani 1 1 d . . . . .
H02J H 0.850150 0.914306 0.919223 0.078 Uiso 1 1 calc R . . . .
C02K C 0.6394(4) 0.2456(4) 0.5615(2) 0.0650(14) Uani 1 1 d . . . . .
C02L C 0.9323(4) 0.5217(4) 0.5812(2) 0.0666(14) Uani 1 1 d . . . . .
C02M C 0.9439(4) 0.5610(4) 0.8141(2) 0.0564(12) Uani 1 1 d . . . . .
C02N C 1.1639(5) 0.7845(4) 0.6363(2) 0.0688(14) Uani 1 1 d . . . . .
H02N H 1.229356 0.777757 0.642138 0.083 Uiso 1 1 calc R . . . .
C02O C 0.8923(4) 0.8304(4) 0.9757(2) 0.0688(15) Uani 1 1 d . . . . .
H02O H 0.940527 0.881612 0.997917 0.083 Uiso 1 1 calc R . . . .
C02P C 0.3619(4) 0.5099(4) 0.9361(2) 0.0639(14) Uani 1 1 d . . . . .
H02P H 0.299311 0.490445 0.950829 0.077 Uiso 1 1 calc R . . . .
C02Q C 0.9602(4) 0.9023(4) 0.7931(3) 0.0704(15) Uani 1 1 d . . . . .
C02R C 0.9638(4) 0.4808(4) 0.6312(2) 0.0677(14) Uani 1 1 d . . . . .
C02S C 0.6020(5) 0.1400(4) 0.8278(2) 0.0696(15) Uani 1 1 d . . . . .
H02S H 0.659617 0.119253 0.825843 0.083 Uiso 1 1 calc R . . . .
C02T C 0.4783(5) 0.2862(5) 0.5329(2) 0.0730(16) Uani 1 1 d . . . . .
H02T H 0.445635 0.224619 0.514311 0.088 Uiso 1 1 calc R . . . .
C02U C 0.7327(5) 0.8697(4) 0.6595(2) 0.0686(15) Uani 1 1 d . . . . .
H02U H 0.682261 0.859269 0.628707 0.082 Uiso 1 1 calc R . . . .
C02V C 1.0949(4) 0.7472(4) 0.6738(2) 0.0650(14) Uani 1 1 d . . . . .
C02W C 0.9969(4) 0.9812(4) 0.8326(3) 0.0728(16) Uani 1 1 d . . . . .
H02W H 0.971893 1.035094 0.829850 0.087 Uiso 1 1 calc R . . . .
C02X C 0.7926(5) 0.5239(4) 0.5209(2) 0.0697(15) Uani 1 1 d . . . . .
H02X H 0.721856 0.502425 0.510842 0.084 Uiso 1 1 calc R . . . .
C02Y C 0.6113(5) 0.1516(4) 0.5385(2) 0.0744(16) Uani 1 1 d . . . . .
H02Y H 0.544779 0.122127 0.521073 0.089 Uiso 1 1 calc R . . . .
C02Z C 1.2064(4) 0.6788(4) 0.7388(2) 0.0684(14) Uani 1 1 d . . . . .
H02Z H 1.263089 0.705767 0.719732 0.082 Uiso 1 1 calc R . . . .
C030 C 1.1304(4) 0.5833(4) 0.8108(2) 0.0653(14) Uani 1 1 d . . . . .
H030 H 1.135090 0.545764 0.841860 0.078 Uiso 1 1 calc R . . . .
C031 C 0.7719(4) 0.2895(4) 0.7711(2) 0.0611(13) Uani 1 1 d . . . . .
H031 H 0.812707 0.269746 0.799162 0.073 Uiso 1 1 calc R . . . .
C032 C 0.8800(4) 0.8979(4) 0.7469(2) 0.0673(14) Uani 1 1 d . . . . .
C033 C 1.2142(5) 0.6262(4) 0.7847(2) 0.0717(15) Uani 1 1 d . . . . .
H033 H 1.277467 0.619481 0.798477 0.086 Uiso 1 1 calc R . . . .
C034 C 0.8008(5) 0.2383(4) 0.5911(2) 0.0653(14) Uani 1 1 d . . . . .
H034 H 0.866588 0.266677 0.609824 0.078 Uiso 1 1 calc R . . . .
C035 C 0.5249(4) 0.0913(4) 0.8579(2) 0.0682(15) Uani 1 1 d . . . . .
H035 H 0.528930 0.036433 0.877418 0.082 Uiso 1 1 calc R . . . .
C036 C 0.8501(5) 0.9766(4) 0.7284(3) 0.0741(16) Uani 1 1 d . . . . .
H036 H 0.879565 1.039193 0.746313 0.089 Uiso 1 1 calc R . . . .
C037 C 0.2454(5) 0.2725(4) 0.6250(2) 0.0703(15) Uani 1 1 d . . . . .
H037 H 0.180138 0.267819 0.607675 0.084 Uiso 1 1 calc R . . . .
N038 N 0.6347(4) 0.7806(4) 1.0033(3) 0.0929(17) Uani 1 1 d . . . . .
C039 C 0.7777(5) 0.9618(4) 0.6840(2) 0.0722(16) Uani 1 1 d . . . . .
H039 H 0.758158 1.014748 0.669978 0.087 Uiso 1 1 calc R . . . .
C03A C 0.7755(6) 0.1456(4) 0.5672(2) 0.0793(18) Uani 1 1 d . . . . .
H03A H 0.824323 0.112256 0.569064 0.095 Uiso 1 1 calc R . . . .
C03B C 0.9941(4) 0.3841(5) 0.7247(2) 0.0722(15) Uani 1 1 d . . . . .
H03B H 1.003034 0.349207 0.756334 0.087 Uiso 1 1 calc R . . . .
C03C C 1.0694(5) 0.9796(4) 0.8753(3) 0.0764(16) Uani 1 1 d . . . . .
H03C H 1.094670 1.032169 0.902254 0.092 Uiso 1 1 calc R . . . .
C03D C 1.1378(5) 0.8307(4) 0.5915(2) 0.0693(15) Uani 1 1 d . . . . .
H03D H 1.184829 0.856039 0.566141 0.083 Uiso 1 1 calc R . . . .
C03E C 1.1049(5) 0.9001(4) 0.8782(3) 0.0752(16) Uani 1 1 d . . . . .
H03E H 1.154793 0.895827 0.906767 0.090 Uiso 1 1 calc R . . . .
C03F C 0.4428(5) 0.1241(4) 0.8589(2) 0.0741(16) Uani 1 1 d . . . . .
H03F H 0.388982 0.090094 0.878391 0.089 Uiso 1 1 calc R . . . .
C03G C 1.0619(5) 0.8254(4) 0.8357(3) 0.0766(16) Uani 1 1 d . . . . .
H03G H 1.086041 0.770935 0.836818 0.092 Uiso 1 1 calc R . . . .
C03H C 1.0836(5) 0.6561(5) 0.9650(3) 0.0803(17) Uani 1 1 d . . . . .
H03H H 1.020946 0.651667 0.941571 0.120 Uiso 1 1 calc GR . . . .
H03N H 1.139482 0.705326 0.951595 0.120 Uiso 1 1 calc GR . . . .
H03V H 1.077837 0.673962 1.003281 0.120 Uiso 1 1 calc GR . . . .
C03I C 0.5058(5) -0.0271(4) 0.6418(3) 0.0747(16) Uani 1 1 d . . . . .
H03I H 0.537170 -0.076600 0.642190 0.090 Uiso 1 1 calc R . . . .
C03J C 0.9944(5) 0.5836(4) 0.5483(3) 0.0793(17) Uani 1 1 d . . . . .
H03J H 1.065152 0.602782 0.558334 0.095 Uiso 1 1 calc R . . . .
C03K C 1.0742(5) 0.4290(5) 0.6978(3) 0.0752(16) Uani 1 1 d . . . . .
H03K H 1.139505 0.427000 0.711222 0.090 Uiso 1 1 calc R . . . .
C03L C 0.6806(5) 0.1009(4) 0.5410(2) 0.0758(17) Uani 1 1 d . . . . .
H03L H 0.662888 0.036784 0.524965 0.091 Uiso 1 1 calc R . . . .
C03M C 0.1977(5) 0.3247(5) 0.8350(3) 0.0754(16) Uani 1 1 d . . . . .
H03M H 0.146230 0.354656 0.835013 0.091 Uiso 1 1 calc R . . . .
C03N C 0.6372(5) 0.8569(5) 0.9917(3) 0.0769(16) Uani 1 1 d . . . . .
C03O C 0.9764(5) 0.8006(5) 0.6223(3) 0.0815(18) Uani 1 1 d . . . . .
H03O H 0.909895 0.804583 0.616264 0.098 Uiso 1 1 calc R . . . .
C03P C 0.9561(6) 0.6181(5) 0.5015(3) 0.0820(18) Uani 1 1 d . . . . .
H03P H 0.998597 0.662590 0.479845 0.098 Uiso 1 1 calc R . . . .
C03Q C 0.2839(5) 0.3666(5) 0.8110(3) 0.0816(18) Uani 1 1 d . . . . .
H03Q H 0.290529 0.426345 0.794256 0.098 Uiso 1 1 calc R . . . .
C03R C 0.8513(5) 0.5845(4) 0.4871(3) 0.0782(17) Uani 1 1 d . . . . .
H03R H 0.821551 0.603723 0.454204 0.094 Uiso 1 1 calc R . . . .
C03S C 0.2660(6) 0.1989(5) 0.8579(3) 0.095(2) Uani 1 1 d . . . . .
H03S H 0.261198 0.139595 0.874806 0.114 Uiso 1 1 calc R . . . .
C03T C 1.0595(5) 0.4782(5) 0.6503(3) 0.0741(16) Uani 1 1 d . . . . .
H03T H 1.114876 0.509635 0.631215 0.089 Uiso 1 1 calc R . . . .
C03U C 0.5482(5) 0.0589(5) 0.6753(3) 0.0847(19) Uani 1 1 d . . . . .
H03U H 0.609174 0.066844 0.698597 0.102 Uiso 1 1 calc R . . . .
B03V B 0.3404(5) 0.6651(5) 0.5945(3) 0.0683(17) Uani 1 1 d . . . . .
C03W C 1.0432(5) 0.8399(5) 0.5833(3) 0.0759(17) Uani 1 1 d . . . . .
H03W H 1.023130 0.871728 0.552537 0.091 Uiso 1 1 calc R . . . .
C03X C 0.1890(5) 0.2396(5) 0.8584(3) 0.092(2) Uani 1 1 d . . . . .
H03X H 0.130481 0.208017 0.875017 0.110 Uiso 1 1 calc R . . . .
B03Y B 0.8093(6) 0.9078(5) 0.5180(3) 0.0688(17) Uani 1 1 d . . . . .
B03Z B 0.8788(7) 0.1543(5) 0.8969(3) 0.079(2) Uani 1 1 d . . . . .
C040 C 0.6388(6) 0.9530(5) 0.9745(3) 0.093(2) Uani 1 1 d . . . . .
H04A H 0.589284 0.946601 0.941862 0.139 Uiso 1 1 calc GR . . . .
H04B H 0.705938 0.987957 0.965259 0.139 Uiso 1 1 calc GR . . . .
H04C H 0.622117 0.988842 1.004715 0.139 Uiso 1 1 calc GR . . . .
B041 B 1.3619(6) 0.8399(5) 0.9067(3) 0.080(2) Uani 1 1 d . . . . .
N042 N 1.2021(8) 1.0025(12) 0.7491(6) 0.210(7) Uani 1 1 d . . . . .
C043 C 1.2667(10) 0.9706(9) 0.7532(4) 0.132(4) Uani 1 1 d . . . . .
C044 C 1.3540(8) 0.9288(7) 0.7567(4) 0.135(4) Uani 1 1 d . . . . .
H04D H 1.353228 0.894776 0.721372 0.203 Uiso 1 1 calc GR . . . .
H04E H 1.347645 0.883430 0.786325 0.203 Uiso 1 1 calc GR . . . .
H04F H 1.417470 0.981425 0.764811 0.203 Uiso 1 1 calc GR . . . .
N045 N 0.9937(7) 1.1960(8) 0.6533(7) 0.235(7) Uani 1 1 d . . . . .
C046 C 1.0567(7) 1.0520(7) 0.6508(5) 0.148(4) Uani 1 1 d . . . . .
H04G H 1.085716 1.051518 0.615954 0.222 Uiso 1 1 calc GR . . . .
H04H H 0.999929 0.993032 0.651494 0.222 Uiso 1 1 calc GR . . . .
H04I H 1.107911 1.054685 0.681997 0.222 Uiso 1 1 calc GR . . . .
C047 C 1.0235(9) 1.1322(8) 0.6549(10) 0.257(11) 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 1.899(4) . ?
Fe01 N00K 2.000(5) . ?
Fe01 N00N 1.895(4) . ?
Fe01 N00P 1.966(4) . ?
Fe01 N00S 2.011(5) . ?
Fe01 N00X 1.978(5) . ?
Fe02 N00L 2.010(4) . ?
Fe02 N00M 1.978(4) . ?
Fe02 N00U 1.886(5) . ?
Fe02 N00Y 1.990(5) . ?
Fe02 N00Z 1.964(4) . ?
Fe02 N012 1.916(5) . ?
Fe03 N00O 2.113(5) . ?
Fe03 N00Q 2.114(5) . ?
Fe03 N00W 2.139(5) . ?
Fe03 N011 2.141(4) . ?
Fe03 N013 2.269(5) . ?
Fe03 C014 2.317(5) . ?
F004 B03Y 1.416(8) . ?
F005 B03Y 1.401(7) . ?
F006 B03V 1.394(8) . ?
F007 B03V 1.371(7) . ?
F008 B03Y 1.400(8) . ?
F009 B03Z 1.374(8) . ?
F00A B03Y 1.355(8) . ?
F00B B03V 1.366(8) . ?
N00C C01C 1.368(6) . ?
N00C C01E 1.358(6) . ?
F00D B041 1.384(9) . ?
F00E B03Z 1.369(8) . ?
F00F B041 1.383(9) . ?
F00G B03Z 1.424(9) . ?
F00H B03Z 1.370(8) . ?
F00I B03V 1.392(7) . ?
F00J B041 1.362(8) . ?
N00K C019 1.357(6) . ?
N00K C01J 1.374(6) . ?
N00L N00W 1.371(6) . ?
N00L C01F 1.370(7) . ?
N00M C02L 1.368(7) . ?
N00M C02X 1.345(7) . ?
N00N C01B 1.365(7) . ?
N00N C01G 1.343(7) . ?
N00O C023 1.340(7) . ?
N00O C02E 1.360(7) . ?
N00P N00V 1.360(6) . ?
N00P C01A 1.371(6) . ?
N00Q C01Q 1.343(7) . ?
N00Q C032 1.363(7) . ?
N00R C01H 1.367(7) . ?
N00R C01K 1.328(7) . ?
N00S N011 1.369(6) . ?
N00S C01D 1.384(6) . ?
N00T N00Z 1.356(6) . ?
N00T C028 1.360(6) . ?
N00U C021 1.367(7) . ?
N00U C02R 1.351(7) . ?
N00V C01M 1.375(6) . ?
N00W C01W 1.388(7) . ?
N00X C01Y 1.378(7) . ?
N00X C02G 1.341(7) . ?
N00Y C02K 1.383(7) . ?
N00Y C034 1.369(7) . ?
N00Z C01X 1.352(7) . ?
N010 C018 1.347(7) . ?
N010 C026 1.351(7) . ?
N011 C02M 1.375(6) . ?
N012 C01S 1.363(7) . ?
N012 C02F 1.351(7) . ?
N013 C02V 1.352(7) . ?
N013 C03O 1.340(7) . ?
C014 C02Q 1.342(7) . ?
C014 C03G 1.295(8) . ?
N015 C01L 1.131(7) . ?
C016 C01T 1.314(7) . ?
C016 C03U 1.326(8) . ?
F017 B041 1.378(9) . ?
C018 C028 1.462(8) . ?
C018 C02S 1.391(7) . ?
C019 C01V 1.384(7) . ?
C01A C01B 1.453(7) . ?
C01A C01P 1.391(7) . ?
C01B C01N 1.401(7) . ?
C01C C01J 1.467(7) . ?
C01C C01R 1.377(7) . ?
C01D C01E 1.464(7) . ?
C01D C02B 1.369(7) . ?
C01E C01Z 1.385(7) . ?
C01F C024 1.370(8) . ?
C01F C02F 1.461(8) . ?
C01G C01U 1.389(7) . ?
C01G C01Y 1.449(7) . ?
C01H C01T 1.504(8) . ?
C01H C025 1.366(8) . ?
C01I C029 1.322(7) . ?
C01I C03Q 1.324(8) . ?
C01J C01O 1.382(7) . ?
C01K C01M 1.489(8) . ?
C01K C02I 1.408(8) . ?
C01L C03H 1.461(8) . ?
C01M C01P 1.364(7) . ?
C01N C02A 1.411(8) . ?
C01O C02P 1.374(7) . ?
C01Q C01W 1.457(8) . ?
C01Q C02U 1.382(8) . ?
C01R C022 1.380(7) . ?
C01S C02K 1.455(8) . ?
C01S C02T 1.372(8) . ?
C01T C020 1.405(8) . ?
C01U C02A 1.386(8) . ?
C01V C02P 1.374(7) . ?
C01W C024 1.374(8) . ?
C01X C021 1.448(8) . ?
C01X C031 1.397(7) . ?
C01Y C02J 1.417(8) . ?
C01Z C022 1.391(7) . ?
C020 C027 1.387(8) . ?
C021 C03B 1.409(8) . ?
C023 C02V 1.463(7) . ?
C023 C02Z 1.397(8) . ?
C025 C037 1.397(8) . ?
C026 C029 1.494(8) . ?
C026 C03F 1.391(7) . ?
C027 C03I 1.364(8) . ?
C028 C031 1.407(8) . ?
C029 C03S 1.383(8) . ?
C02B C02M 1.383(7) . ?
C02C C02H 1.395(8) . ?
C02C C02T 1.384(9) . ?
C02D C02G 1.393(8) . ?
C02D C02O 1.378(8) . ?
C02E C02M 1.457(7) . ?
C02E C030 1.404(8) . ?
C02F C02H 1.389(8) . ?
C02I C037 1.381(8) . ?
C02J C02O 1.365(8) . ?
C02K C02Y 1.387(8) . ?
C02L C02R 1.451(8) . ?
C02L C03J 1.385(8) . ?
C02N C02V 1.399(8) . ?
C02N C03D 1.368(8) . ?
C02Q C02W 1.409(8) . ?
C02Q C032 1.490(8) . ?
C02R C03T 1.387(8) . ?
C02S C035 1.394(8) . ?
C02U C039 1.383(8) . ?
C02W C03C 1.380(8) . ?
C02X C03R 1.368(8) . ?
C02Y C03L 1.384(9) . ?
C02Z C033 1.380(8) . ?
C030 C033 1.383(8) . ?
C032 C036 1.399(8) . ?
C034 C03A 1.380(8) . ?
C035 C03F 1.377(8) . ?
C036 C039 1.367(8) . ?
N038 C03N 1.140(8) . ?
C03A C03L 1.371(9) . ?
C03B C03K 1.360(8) . ?
C03C C03E 1.390(8) . ?
C03D C03W 1.371(8) . ?
C03E C03G 1.424(9) . ?
C03I C03U 1.404(9) . ?
C03J C03P 1.377(9) . ?
C03K C03T 1.403(8) . ?
C03M C03Q 1.379(8) . ?
C03M C03X 1.349(8) . ?
C03N C040 1.460(9) . ?
C03O C03W 1.413(8) . ?
C03P C03R 1.406(9) . ?
C03S C03X 1.382(9) . ?
N042 C043 1.134(17) . ?
C043 C044 1.520(16) . ?
N045 C047 1.125(12) . ?
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 80.16(18) . . ?
N00C Fe01 N00P 100.74(17) . . ?
N00C Fe01 N00S 80.06(17) . . ?
N00C Fe01 N00X 98.66(18) . . ?
N00K Fe01 N00S 160.20(17) . . ?
N00N Fe01 N00C 174.31(19) . . ?
N00N Fe01 N00K 94.26(18) . . ?
N00N Fe01 N00P 79.98(17) . . ?
N00N Fe01 N00S 105.51(18) . . ?
N00N Fe01 N00X 80.63(18) . . ?
N00P Fe01 N00K 87.67(17) . . ?
N00P Fe01 N00S 96.60(18) . . ?
N00P Fe01 N00X 160.58(17) . . ?
N00X Fe01 N00K 94.87(17) . . ?
N00X Fe01 N00S 87.52(18) . . ?
N00M Fe02 N00L 87.58(18) . . ?
N00M Fe02 N00Y 94.62(18) . . ?
N00U Fe02 N00L 105.39(19) . . ?
N00U Fe02 N00M 80.5(2) . . ?
N00U Fe02 N00Y 94.4(2) . . ?
N00U Fe02 N00Z 79.72(19) . . ?
N00U Fe02 N012 174.4(2) . . ?
N00Y Fe02 N00L 160.15(19) . . ?
N00Z Fe02 N00L 95.89(17) . . ?
N00Z Fe02 N00M 160.1(2) . . ?
N00Z Fe02 N00Y 88.74(17) . . ?
N012 Fe02 N00L 80.14(19) . . ?
N012 Fe02 N00M 99.09(19) . . ?
N012 Fe02 N00Y 80.0(2) . . ?
N012 Fe02 N00Z 100.81(18) . . ?
N00O Fe03 N00Q 150.66(18) . . ?
N00O Fe03 N00W 123.60(18) . . ?
N00O Fe03 N011 78.19(17) . . ?
N00O Fe03 N013 71.98(17) . . ?
N00O Fe03 C014 85.28(17) . . ?
N00Q Fe03 N00W 77.34(18) . . ?
N00Q Fe03 N011 120.31(17) . . ?
N00Q Fe03 N013 88.76(17) . . ?
N00Q Fe03 C014 72.86(17) . . ?
N00W Fe03 N011 102.27(17) . . ?
N00W Fe03 N013 91.01(17) . . ?
N00W Fe03 C014 150.06(17) . . ?
N011 Fe03 N013 149.89(17) . . ?
N011 Fe03 C014 90.45(17) . . ?
N013 Fe03 C014 91.13(18) . . ?
C01C N00C Fe01 120.2(3) . . ?
C01E N00C Fe01 120.4(3) . . ?
C01E N00C C01C 119.4(4) . . ?
C019 N00K Fe01 128.2(3) . . ?
C019 N00K C01J 117.1(5) . . ?
C01J N00K Fe01 114.5(3) . . ?
N00W N00L Fe02 136.6(4) . . ?
C01F N00L Fe02 113.1(4) . . ?
C01F N00L N00W 108.0(4) . . ?
C02L N00M Fe02 114.5(4) . . ?
C02X N00M Fe02 126.8(4) . . ?
C02X N00M C02L 118.4(5) . . ?
C01B N00N Fe01 119.2(3) . . ?
C01G N00N Fe01 119.4(3) . . ?
C01G N00N C01B 120.6(4) . . ?
C023 N00O Fe03 121.1(4) . . ?
C023 N00O C02E 120.6(5) . . ?
C02E N00O Fe03 116.0(4) . . ?
N00V N00P Fe01 138.5(3) . . ?
N00V N00P C01A 105.3(4) . . ?
C01A N00P Fe01 115.7(3) . . ?
C01Q N00Q Fe03 116.8(4) . . ?
C01Q N00Q C032 120.3(5) . . ?
C032 N00Q Fe03 121.2(4) . . ?
C01K N00R C01H 118.0(5) . . ?
N011 N00S Fe01 139.3(3) . . ?
N011 N00S C01D 105.6(4) . . ?
C01D N00S Fe01 113.3(3) . . ?
N00Z N00T C028 111.9(4) . . ?
C021 N00U Fe02 119.1(4) . . ?
C02R N00U Fe02 119.5(4) . . ?
C02R N00U C021 121.0(5) . . ?
N00P N00V C01M 109.7(4) . . ?
N00L N00W Fe03 140.9(4) . . ?
N00L N00W C01W 105.5(4) . . ?
C01W N00W Fe03 112.8(4) . . ?
C01Y N00X Fe01 114.0(3) . . ?
C02G N00X Fe01 128.5(4) . . ?
C02G N00X C01Y 117.4(5) . . ?
C02K N00Y Fe02 115.0(4) . . ?
C034 N00Y Fe02 128.3(4) . . ?
C034 N00Y C02K 116.4(5) . . ?
N00T N00Z Fe02 138.1(3) . . ?
C01X N00Z Fe02 116.1(4) . . ?
C01X N00Z N00T 105.4(4) . . ?
C018 N010 C026 118.8(4) . . ?
N00S N011 Fe03 139.2(3) . . ?
N00S N011 C02M 107.8(4) . . ?
C02M N011 Fe03 111.6(3) . . ?
C01S N012 Fe02 119.3(4) . . ?
C02F N012 Fe02 119.5(4) . . ?
C02F N012 C01S 121.3(5) . . ?
C02V N013 Fe03 115.7(4) . . ?
C03O N013 Fe03 126.3(4) . . ?
C03O N013 C02V 117.9(5) . . ?
C02Q C014 Fe03 114.7(4) . . ?
C03G C014 Fe03 127.7(4) . . ?
C03G C014 C02Q 117.1(5) . . ?
C01T C016 C03U 120.2(5) . . ?
N010 C018 C028 116.4(4) . . ?
N010 C018 C02S 123.8(5) . . ?
C02S C018 C028 119.8(5) . . ?
N00K C019 C01V 122.3(5) . . ?
N00P C01A C01B 112.8(5) . . ?
N00P C01A C01P 111.0(5) . . ?
C01P C01A C01B 136.2(5) . . ?
N00N C01B C01A 111.4(4) . . ?
N00N C01B C01N 121.6(5) . . ?
C01N C01B C01A 126.8(5) . . ?
N00C C01C C01J 110.9(4) . . ?
N00C C01C C01R 120.7(5) . . ?
C01R C01C C01J 128.4(5) . . ?
N00S C01D C01E 113.9(5) . . ?
C02B C01D N00S 112.2(4) . . ?
C02B C01D C01E 133.8(5) . . ?
N00C C01E C01D 111.0(4) . . ?
N00C C01E C01Z 122.1(5) . . ?
C01Z C01E C01D 126.9(5) . . ?
N00L C01F C02F 114.4(5) . . ?
C024 C01F N00L 110.8(5) . . ?
C024 C01F C02F 134.7(5) . . ?
N00N C01G C01U 121.1(5) . . ?
N00N C01G C01Y 111.8(5) . . ?
C01U C01G C01Y 126.8(5) . . ?
N00R C01H C01T 116.1(5) . . ?
C025 C01H N00R 122.0(5) . . ?
C025 C01H C01T 121.9(5) . . ?
C029 C01I C03Q 119.2(5) . . ?
N00K C01J C01C 113.8(5) . . ?
N00K C01J C01O 122.0(5) . . ?
C01O C01J C01C 124.2(5) . . ?
N00R C01K C01M 118.1(5) . . ?
N00R C01K C02I 123.4(5) . . ?
C02I C01K C01M 118.4(5) . . ?
N015 C01L C03H 178.1(7) . . ?
N00V C01M C01K 118.6(5) . . ?
C01P C01M N00V 108.9(5) . . ?
C01P C01M C01K 132.4(5) . . ?
C01B C01N C02A 116.9(5) . . ?
C02P C01O C01J 119.9(5) . . ?
C01M C01P C01A 105.0(4) . . ?
N00Q C01Q C01W 113.9(5) . . ?
N00Q C01Q C02U 120.6(5) . . ?
C02U C01Q C01W 125.4(5) . . ?
C01C C01R C022 119.5(5) . . ?
N012 C01S C02K 112.0(5) . . ?
N012 C01S C02T 120.1(6) . . ?
C02T C01S C02K 127.8(6) . . ?
C016 C01T C01H 117.6(5) . . ?
C016 C01T C020 121.1(5) . . ?
C020 C01T C01H 121.3(5) . . ?
C02A C01U C01G 119.0(5) . . ?
C02P C01V C019 119.9(5) . . ?
N00W C01W C01Q 117.4(5) . . ?
C024 C01W N00W 111.4(5) . . ?
C024 C01W C01Q 131.3(5) . . ?
N00Z C01X C021 112.7(5) . . ?
N00Z C01X C031 111.3(5) . . ?
C031 C01X C021 136.0(5) . . ?
N00X C01Y C01G 113.7(5) . . ?
N00X C01Y C02J 120.5(5) . . ?
C02J C01Y C01G 125.8(5) . . ?
C01E C01Z C022 117.7(5) . . ?
C027 C020 C01T 118.7(5) . . ?
N00U C021 C01X 111.4(5) . . ?
N00U C021 C03B 119.6(5) . . ?
C03B C021 C01X 128.6(5) . . ?
C01R C022 C01Z 120.6(5) . . ?
N00O C023 C02V 114.2(5) . . ?
N00O C023 C02Z 121.1(5) . . ?
C02Z C023 C02V 124.7(5) . . ?
C01F C024 C01W 104.3(5) . . ?
C01H C025 C037 119.7(5) . . ?
N010 C026 C029 117.2(5) . . ?
N010 C026 C03F 120.0(6) . . ?
C03F C026 C029 122.8(5) . . ?
C03I C027 C020 119.8(6) . . ?
N00T C028 C018 121.6(5) . . ?
N00T C028 C031 106.6(5) . . ?
C031 C028 C018 131.8(5) . . ?
C01I C029 C026 116.9(5) . . ?
C01I C029 C03S 120.3(6) . . ?
C03S C029 C026 122.7(5) . . ?
C01U C02A C01N 120.8(5) . . ?
C01D C02B C02M 103.5(4) . . ?
C02T C02C C02H 120.6(6) . . ?
C02O C02D C02G 119.2(5) . . ?
N00O C02E C02M 113.2(5) . . ?
N00O C02E C030 120.4(5) . . ?
C030 C02E C02M 126.3(5) . . ?
N012 C02F C01F 111.4(5) . . ?
N012 C02F C02H 120.6(5) . . ?
C02H C02F C01F 128.0(5) . . ?
N00X C02G C02D 123.5(5) . . ?
C02F C02H C02C 118.0(6) . . ?
C037 C02I C01K 117.7(6) . . ?
C02O C02J C01Y 120.3(5) . . ?
N00Y C02K C01S 113.2(5) . . ?
N00Y C02K C02Y 122.4(6) . . ?
C02Y C02K C01S 124.4(6) . . ?
N00M C02L C02R 113.2(5) . . ?
N00M C02L C03J 120.3(6) . . ?
C03J C02L C02R 126.5(6) . . ?
N011 C02M C02B 110.8(5) . . ?
N011 C02M C02E 118.9(4) . . ?
C02B C02M C02E 130.2(5) . . ?
C03D C02N C02V 120.5(6) . . ?
C02J C02O C02D 118.9(5) . . ?
C01V C02P C01O 118.7(5) . . ?
C014 C02Q C02W 122.2(6) . . ?
C014 C02Q C032 115.4(5) . . ?
C02W C02Q C032 122.4(5) . . ?
N00U C02R C02L 111.6(5) . . ?
N00U C02R C03T 120.2(6) . . ?
C03T C02R C02L 128.0(6) . . ?
C018 C02S C035 117.2(6) . . ?
C01S C02T C02C 119.3(6) . . ?
C01Q C02U C039 119.7(6) . . ?
N013 C02V C023 114.5(5) . . ?
N013 C02V C02N 121.0(5) . . ?
C02N C02V C023 124.5(5) . . ?
C03C C02W C02Q 119.5(6) . . ?
N00M C02X C03R 123.2(6) . . ?
C03L C02Y C02K 119.8(6) . . ?
C033 C02Z C023 118.8(5) . . ?
C033 C030 C02E 118.7(5) . . ?
C01X C031 C028 104.9(5) . . ?
N00Q C032 C02Q 113.9(5) . . ?
N00Q C032 C036 120.5(6) . . ?
C036 C032 C02Q 125.6(6) . . ?
C02Z C033 C030 120.4(6) . . ?
N00Y C034 C03A 122.3(6) . . ?
C03F C035 C02S 118.9(5) . . ?
C039 C036 C032 118.8(6) . . ?
C02I C037 C025 119.1(6) . . ?
C036 C039 C02U 120.1(6) . . ?
C03L C03A C034 120.8(6) . . ?
C03K C03B C021 119.9(6) . . ?
C02W C03C C03E 119.1(6) . . ?
C02N C03D C03W 119.4(5) . . ?
C03C C03E C03G 115.9(6) . . ?
C035 C03F C026 121.2(6) . . ?
C014 C03G C03E 126.3(6) . . ?
C027 C03I C03U 117.8(6) . . ?
C03P C03J C02L 121.5(7) . . ?
C03B C03K C03T 119.5(6) . . ?
C03A C03L C02Y 118.3(6) . . ?
C03X C03M C03Q 117.6(6) . . ?
N038 C03N C040 177.6(8) . . ?
N013 C03O C03W 123.3(6) . . ?
C03J C03P C03R 117.1(6) . . ?
C01I C03Q C03M 123.6(6) . . ?
C02X C03R C03P 119.4(6) . . ?
C03X C03S C029 119.9(6) . . ?
C02R C03T C03K 119.8(6) . . ?
C016 C03U C03I 122.3(6) . . ?
F007 B03V F006 110.8(6) . . ?
F007 B03V F00I 109.6(5) . . ?
F00B B03V F006 112.3(6) . . ?
F00B B03V F007 110.5(5) . . ?
F00B B03V F00I 107.9(6) . . ?
F00I B03V F006 105.5(5) . . ?
C03D C03W C03O 117.8(6) . . ?
C03M C03X C03S 119.3(6) . . ?
F005 B03Y F004 108.1(5) . . ?
F008 B03Y F004 108.2(5) . . ?
F008 B03Y F005 107.5(5) . . ?
F00A B03Y F004 111.2(5) . . ?
F00A B03Y F005 111.3(6) . . ?
F00A B03Y F008 110.4(5) . . ?
F009 B03Z F00G 108.2(7) . . ?
F00E B03Z F009 110.1(6) . . ?
F00E B03Z F00G 110.2(6) . . ?
F00E B03Z F00H 109.4(7) . . ?
F00H B03Z F009 112.3(6) . . ?
F00H B03Z F00G 106.5(5) . . ?
F00F B041 F00D 110.9(7) . . ?
F00J B041 F00D 111.6(5) . . ?
F00J B041 F00F 110.2(6) . . ?
F00J B041 F017 108.1(7) . . ?
F017 B041 F00D 108.6(6) . . ?
F017 B041 F00F 107.4(5) . . ?
N042 C043 C044 178.1(13) . . ?
N045 C047 C046 174(3) . . ?

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

data_TR_2017_Fe3_390nm_1_5mj_off_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1942295'
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.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_off 
;
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_1_5mj_off 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.370 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: FCF-based   Twin Law ( 0 1-1)[ 1 4-1] Est.d BASF       0.95 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_off_2 
;
PROBLEM: FCF-based   Twin Law ( 0 1 1)[ 1 3 1] Est.d BASF       0.75 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_PLAT026_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        44% Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT084_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.30 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Hirshfeld Test Diff for    C027     --C03I     .        5.6 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Large Hirshfeld Difference C01X     --C031     .       0.16 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C03S Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C043 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.166 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0112 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Large K Value in the Analysis of Variance ......    499.083 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT918_TR_2017_Fe3_390nm_1_5mj_off 
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          6 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 04:37 PM
# end Validation Reply Form

_audit_creation_date             2019-05-15
_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            'C103 H75 B4 F16 Fe3 N25'
_chemical_formula_weight         2177.67
_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   0.798
_shelx_estimated_absorpt_T_min   0.678
_exptl_absorpt_coefficient_mu    0.844
_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    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2220
_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  0.3696
_diffrn_reflns_av_unetI/netI     0.8494
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.850
_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       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            144514
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         1.688
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.850
_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                7842
_reflns_number_total             17718
_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         1.127
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       0.0216(15)
_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   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3320
_refine_ls_R_factor_gt           0.1002
_refine_ls_restrained_S_all      0.948
_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)+(0.1860P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2383
_refine_ls_wR_factor_ref         0.3037
_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 0.66572(7) 0.58186(7) 0.85155(4) 0.0533(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75271(7) 0.42054(7) 0.62465(4) 0.0556(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90270(8) 0.69635(8) 0.73377(4) 0.0498(3) Uani 0.9 1 d . . P . .
F004 F 0.8660(3) 0.9515(3) 0.56826(17) 0.0735(12) Uani 1 1 d . . . . .
F005 F 0.8320(3) 0.9751(3) 0.47708(16) 0.0714(11) Uani 1 1 d . . . . .
F006 F 0.3845(4) 0.7315(3) 0.6392(2) 0.0826(13) Uani 1 1 d . . . . .
F007 F 0.2790(4) 0.6995(4) 0.55806(17) 0.0846(14) Uani 1 1 d . . . . .
F008 F 0.7079(3) 0.8895(4) 0.5243(2) 0.0834(13) Uani 1 1 d . . . . .
F009 F 0.8326(4) 0.1070(4) 0.8470(2) 0.0937(15) Uani 1 1 d . . . . .
F00A F 0.8302(4) 0.8255(4) 0.5036(2) 0.0945(15) Uani 1 1 d . . . . .
F00B F 0.4099(4) 0.6398(4) 0.5676(2) 0.0932(16) Uani 1 1 d . . . . .
N00C N 0.6638(4) 0.4679(4) 0.8888(2) 0.0535(13) Uani 1 1 d . . . . .
F00D F 1.4262(4) 0.8243(4) 0.8712(2) 0.0992(17) Uani 1 1 d . . . . .
F00E F 0.9444(4) 0.1091(4) 0.9204(2) 0.0997(17) Uani 1 1 d . . . . .
F00F F 1.2703(3) 0.7654(3) 0.9007(3) 0.0969(16) Uani 1 1 d . . . . .
F00G F 0.8046(4) 0.1537(4) 0.9320(2) 0.1016(17) Uani 1 1 d . . . . .
F00H F 0.9299(4) 0.2510(4) 0.8905(2) 0.0941(15) Uani 1 1 d . . . . .
F00I F 0.2825(4) 0.5814(4) 0.6174(2) 0.0934(15) Uani 1 1 d . . . . .
F00J F 1.3455(4) 0.9270(3) 0.9008(2) 0.0922(15) Uani 1 1 d . . . . .
N00K N 0.5412(4) 0.5633(4) 0.8900(2) 0.0576(14) Uani 1 1 d . . . . .
N00L N 0.7247(4) 0.5435(4) 0.6458(2) 0.0594(15) Uani 1 1 d . . . . .
N00M N 0.8300(5) 0.4934(4) 0.5675(2) 0.0628(15) Uani 1 1 d . . . . .
N00N N 0.6587(4) 0.6972(4) 0.8187(2) 0.0530(13) Uani 1 1 d . . . . .
N00O N 1.0311(4) 0.6500(4) 0.7461(2) 0.0634(16) Uani 1 1 d . . . . .
N00P N 0.5785(4) 0.5282(4) 0.7834(2) 0.0578(15) Uani 1 1 d . . . . .
N00Q N 0.8354(5) 0.8078(5) 0.7226(3) 0.0642(16) Uani 1 1 d . . . . .
N00R N 0.4357(4) 0.2838(4) 0.6758(2) 0.0546(14) Uani 1 1 d . . . . .
N00S N 0.7899(4) 0.5575(4) 0.8280(2) 0.0568(14) Uani 1 1 d . . . . .
N00T N 0.6434(4) 0.3147(4) 0.7200(2) 0.0596(15) Uani 1 1 d . . . . .
H00T H 0.581890 0.314453 0.708246 0.071 Uiso 1 1 calc R . . . .
N00U N 0.8857(4) 0.4387(4) 0.6574(2) 0.0604(15) Uani 1 1 d . . . . .
N00V N 0.5259(4) 0.4385(4) 0.7583(2) 0.0547(14) Uani 1 1 d . . . . .
H00V H 0.531868 0.383383 0.769975 0.066 Uiso 1 1 calc R . . . .
N00W N 0.7770(4) 0.6304(4) 0.6727(2) 0.0594(15) Uani 1 1 d . . . . .
N00X N 0.7553(4) 0.6785(4) 0.9081(2) 0.0557(14) Uani 1 1 d . . . . .
N00Y N 0.7334(4) 0.2901(4) 0.5884(2) 0.0573(14) Uani 1 1 d . . . . .
N00Z N 0.7240(4) 0.3579(4) 0.6942(2) 0.0604(15) Uani 1 1 d . . . . .
N010 N 0.5127(4) 0.2554(4) 0.8032(2) 0.0602(15) Uani 1 1 d . . . . .
N011 N 0.8707(4) 0.6032(4) 0.8006(2) 0.0554(14) Uani 1 1 d . . . . .
N012 N 0.6204(4) 0.3930(4) 0.5876(2) 0.0533(13) Uani 1 1 d . . . . .
N013 N 1.0008(4) 0.7575(5) 0.6681(3) 0.0655(16) Uani 1 1 d . . . . .
N014 N 0.9931(5) 0.8246(4) 0.7955(3) 0.0653(16) Uani 1 1 d . . . . .
N015 N 1.1160(5) 0.4894(5) 0.9604(3) 0.0719(18) Uani 1 1 d . . . . .
N016 N 0.5077(5) 0.1313(5) 0.6759(3) 0.0700(17) Uani 1 1 d . . . . .
F017 F 1.4073(4) 0.8417(5) 0.9603(2) 0.1072(17) Uani 1 1 d . . . . .
C018 C 0.5920(5) 0.2209(5) 0.7998(3) 0.0509(15) Uani 1 1 d . . . . .
C019 C 0.4819(5) 0.6233(6) 0.8887(3) 0.0611(18) Uani 1 1 d . . . . .
H019 H 0.502618 0.683485 0.871904 0.073 Uiso 1 1 calc R . . . .
C01A C 0.5446(5) 0.5890(5) 0.7517(3) 0.0514(16) Uani 1 1 d . . . . .
C01B C 0.5893(5) 0.6893(5) 0.7721(3) 0.0529(16) Uani 1 1 d . . . . .
C01C C 0.5859(5) 0.4257(5) 0.9175(3) 0.0560(17) Uani 1 1 d . . . . .
C01D C 0.8167(5) 0.4883(5) 0.8562(2) 0.0517(16) Uani 1 1 d . . . . .
C01E C 0.7409(5) 0.4301(5) 0.8877(3) 0.0529(16) Uani 1 1 d . . . . .
C01F C 0.6394(5) 0.5534(5) 0.6169(3) 0.0559(17) Uani 1 1 d . . . . .
C01G C 0.7078(5) 0.7838(5) 0.8454(3) 0.0558(17) Uani 1 1 d . . . . .
C01H C 0.3765(5) 0.2025(5) 0.6462(3) 0.0547(16) Uani 1 1 d . . . . .
N01I N 0.3593(5) 0.3283(5) 0.8101(3) 0.0727(18) Uani 1 1 d . . . . .
C01J C 0.5128(5) 0.4805(5) 0.9163(3) 0.0557(17) Uani 1 1 d . . . . .
C01K C 0.3978(5) 0.3587(5) 0.6794(3) 0.0532(16) Uani 1 1 d . . . . .
C01L C 1.1010(5) 0.5617(6) 0.9628(3) 0.0627(18) Uani 1 1 d . . . . .
C01M C 0.4628(5) 0.4466(5) 0.7124(3) 0.0561(17) Uani 1 1 d . . . . .
C01N C 0.5712(5) 0.7735(5) 0.7530(3) 0.0592(17) Uani 1 1 d . . . . .
H01N H 0.525075 0.770171 0.720884 0.071 Uiso 1 1 calc R . . . .
C01O C 0.4225(5) 0.4506(6) 0.9393(3) 0.0604(18) Uani 1 1 d . . . . .
H01O H 0.403437 0.390999 0.956790 0.073 Uiso 1 1 calc R . . . .
C01P C 0.4714(5) 0.5415(5) 0.7084(3) 0.0542(16) Uani 1 1 d . . . . .
H01P H 0.435509 0.569580 0.681970 0.065 Uiso 1 1 calc R . . . .
C01Q C 0.7624(6) 0.7930(6) 0.6798(3) 0.0619(19) Uani 1 1 d . . . . .
C01R C 0.5809(5) 0.3422(5) 0.9448(3) 0.0585(17) Uani 1 1 d . . . . .
H01R H 0.524871 0.312221 0.963745 0.070 Uiso 1 1 calc R . . . .
C01S C 0.5745(5) 0.3085(5) 0.5595(3) 0.0589(17) Uani 1 1 d . . . . .
C01T C 0.4221(5) 0.1202(5) 0.6431(3) 0.0585(18) Uani 1 1 d . . . . .
C01U C 0.6904(5) 0.8668(5) 0.8277(3) 0.0582(18) Uani 1 1 d . . . . .
H01U H 0.725106 0.927331 0.846996 0.070 Uiso 1 1 calc R . . . .
C01V C 0.3930(5) 0.5971(5) 0.9115(3) 0.0619(18) Uani 1 1 d . . . . .
H01V H 0.352943 0.639462 0.910351 0.074 Uiso 1 1 calc R . . . .
C01W C 0.7244(5) 0.6932(5) 0.6573(3) 0.0557(17) Uani 1 1 d . . . . .
C01X C 0.8014(6) 0.3420(6) 0.7264(3) 0.0638(19) Uani 1 1 d . . . . .
C01Y C 0.7703(5) 0.7724(5) 0.8956(3) 0.0531(16) Uani 1 1 d . . . . .
C01Z C 0.7404(5) 0.3477(5) 0.9158(3) 0.0527(16) Uani 1 1 d . . . . .
H01Z H 0.795406 0.322538 0.915657 0.063 Uiso 1 1 calc R . . . .
C020 C 0.3730(6) 0.0363(5) 0.6079(3) 0.0623(18) Uani 1 1 d . . . . .
H020 H 0.312705 0.031829 0.584662 0.075 Uiso 1 1 calc R . . . .
C021 C 0.8987(5) 0.3893(5) 0.7057(3) 0.0627(19) Uani 1 1 d . . . . .
C022 C 0.6610(5) 0.3024(5) 0.9439(3) 0.0592(17) Uani 1 1 d . . . . .
H022 H 0.659911 0.245296 0.962495 0.071 Uiso 1 1 calc R . . . .
C023 C 1.1137(5) 0.6908(6) 0.7211(3) 0.0635(19) Uani 1 1 d . . . . .
C024 C 0.6355(5) 0.6453(5) 0.6228(3) 0.0570(17) Uani 1 1 d . . . . .
H024 H 0.584771 0.671176 0.607326 0.068 Uiso 1 1 calc R . . . .
C025 C 0.2814(6) 0.1928(6) 0.6213(3) 0.0646(19) Uani 1 1 d . . . . .
H025 H 0.241244 0.133752 0.602179 0.078 Uiso 1 1 calc R . . . .
C026 C 0.4366(6) 0.2066(5) 0.8318(3) 0.0602(18) Uani 1 1 d . . . . .
C027 C 0.4147(6) -0.0395(6) 0.6080(3) 0.0666(19) Uani 1 1 d . . . . .
H027 H 0.382786 -0.097912 0.586018 0.080 Uiso 1 1 calc R . . . .
C028 C 0.6674(5) 0.2715(5) 0.7663(3) 0.0565(17) Uani 1 1 d . . . . .
C029 C 0.3501(6) 0.2442(6) 0.8330(3) 0.0651(19) Uani 1 1 d . . . . .
C02A C 0.6216(6) 0.8619(6) 0.7814(3) 0.0631(19) Uani 1 1 d . . . . .
H02A H 0.608972 0.919181 0.769042 0.076 Uiso 1 1 calc R . . . .
C02B C 0.9123(5) 0.4863(5) 0.8502(3) 0.0535(16) Uani 1 1 d . . . . .
H02B H 0.947545 0.445280 0.866429 0.064 Uiso 1 1 calc R . . . .
C02C C 0.4293(6) 0.3572(6) 0.5323(3) 0.068(2) Uani 1 1 d . . . . .
H02C H 0.363854 0.344990 0.513036 0.081 Uiso 1 1 calc R . . . .
C02D C 0.8767(5) 0.7376(6) 0.9903(3) 0.0607(18) Uani 1 1 d . . . . .
H02D H 0.912214 0.723791 1.022912 0.073 Uiso 1 1 calc R . . . .
C02E C 1.0391(5) 0.5966(6) 0.7912(3) 0.0599(18) Uani 1 1 d . . . . .
C02F C 0.5749(5) 0.4652(5) 0.5876(3) 0.0574(17) Uani 1 1 d . . . . .
C02G C 0.8059(5) 0.6610(6) 0.9552(3) 0.0618(19) Uani 1 1 d . . . . .
H02G H 0.794209 0.596004 0.965300 0.074 Uiso 1 1 calc R . . . .
C02H C 0.4778(6) 0.4464(6) 0.5596(3) 0.065(2) Uani 1 1 d . . . . .
H02H H 0.445224 0.495021 0.559512 0.078 Uiso 1 1 calc R . . . .
C02I C 0.3052(5) 0.3559(5) 0.6540(3) 0.0608(18) Uani 1 1 d . . . . .
H02I H 0.282809 0.411220 0.656614 0.073 Uiso 1 1 calc R . . . .
C02J C 0.8394(5) 0.8491(6) 0.9286(3) 0.0585(17) Uani 1 1 d . . . . .
H02J H 0.849996 0.913909 0.918446 0.070 Uiso 1 1 calc R . . . .
C02K C 0.6390(5) 0.2456(5) 0.5610(3) 0.0583(17) Uani 1 1 d . . . . .
C02L C 0.9324(5) 0.5211(5) 0.5815(3) 0.0612(18) Uani 1 1 d . . . . .
C02M C 0.9437(5) 0.5585(6) 0.8151(3) 0.0625(19) Uani 1 1 d . . . . .
C02N C 1.1650(6) 0.7841(6) 0.6362(3) 0.067(2) Uani 1 1 d . . . . .
H02N H 1.230419 0.777396 0.642330 0.080 Uiso 1 1 calc R . . . .
C02O C 0.8917(5) 0.8299(5) 0.9757(3) 0.0627(18) Uani 1 1 d . . . . .
H02O H 0.938576 0.881672 0.998210 0.075 Uiso 1 1 calc R . . . .
C02P C 0.3610(5) 0.5097(6) 0.9362(3) 0.0622(18) Uani 1 1 d . . . . .
H02P H 0.298229 0.490671 0.950761 0.075 Uiso 1 1 calc R . . . .
C02Q C 0.9606(6) 0.9040(5) 0.7934(3) 0.067(2) Uani 1 1 d . . . . .
C02R C 0.9631(5) 0.4795(6) 0.6315(3) 0.0653(19) Uani 1 1 d . . . . .
C02S C 0.6025(6) 0.1409(5) 0.8280(3) 0.0609(18) Uani 1 1 d . . . . .
H02S H 0.660477 0.120485 0.826866 0.073 Uiso 1 1 calc R . . . .
C02T C 0.4765(6) 0.2844(6) 0.5328(3) 0.071(2) Uani 1 1 d . . . . .
H02T H 0.443080 0.221662 0.515869 0.085 Uiso 1 1 calc R . . . .
C02U C 0.7312(6) 0.8697(5) 0.6599(3) 0.0616(18) Uani 1 1 d . . . . .
H02U H 0.678580 0.858636 0.630162 0.074 Uiso 1 1 calc R . . . .
C02V C 1.0951(5) 0.7483(5) 0.6726(3) 0.0610(18) Uani 1 1 d . . . . .
C02W C 0.9961(5) 0.9811(5) 0.8323(3) 0.0631(19) Uani 1 1 d . . . . .
H02W H 0.970670 1.034649 0.829430 0.076 Uiso 1 1 calc R . . . .
C02X C 0.7925(6) 0.5238(5) 0.5210(3) 0.0663(19) Uani 1 1 d . . . . .
H02X H 0.721872 0.501304 0.510610 0.080 Uiso 1 1 calc R . . . .
C02Y C 0.6115(6) 0.1518(6) 0.5391(3) 0.070(2) Uani 1 1 d . . . . .
H02Y H 0.544503 0.121675 0.522536 0.084 Uiso 1 1 calc R . . . .
C02Z C 1.2063(5) 0.6786(6) 0.7388(3) 0.068(2) Uani 1 1 d . . . . .
H02Z H 1.262995 0.706456 0.719889 0.082 Uiso 1 1 calc R . . . .
C030 C 1.1310(5) 0.5830(6) 0.8106(3) 0.0657(19) Uani 1 1 d . . . . .
H030 H 1.135689 0.545131 0.841523 0.079 Uiso 1 1 calc R . . . .
C031 C 0.7711(6) 0.2889(5) 0.7706(3) 0.0625(19) Uani 1 1 d . . . . .
H031 H 0.811931 0.268307 0.798251 0.075 Uiso 1 1 calc R . . . .
C032 C 0.8812(5) 0.8998(5) 0.7464(3) 0.0605(18) Uani 1 1 d . . . . .
C033 C 1.2142(6) 0.6249(6) 0.7846(3) 0.067(2) Uani 1 1 d . . . . .
H033 H 1.277258 0.617202 0.798003 0.080 Uiso 1 1 calc R . . . .
C034 C 0.8014(6) 0.2391(5) 0.5906(3) 0.0618(18) Uani 1 1 d . . . . .
H034 H 0.867298 0.268353 0.608870 0.074 Uiso 1 1 calc R . . . .
C035 C 0.5249(5) 0.0923(6) 0.8577(3) 0.0663(19) Uani 1 1 d . . . . .
H035 H 0.529010 0.037007 0.876828 0.080 Uiso 1 1 calc R . . . .
C036 C 0.8504(6) 0.9759(6) 0.7299(3) 0.070(2) Uani 1 1 d . . . . .
H036 H 0.877740 1.037422 0.749311 0.084 Uiso 1 1 calc R . . . .
C037 C 0.2449(6) 0.2733(6) 0.6248(3) 0.0628(18) Uani 1 1 d . . . . .
H037 H 0.180086 0.270204 0.607275 0.075 Uiso 1 1 calc R . . . .
N038 N 0.6361(5) 0.7825(6) 1.0036(3) 0.087(2) Uani 1 1 d . . . . .
C039 C 0.7775(6) 0.9622(6) 0.6837(3) 0.076(2) Uani 1 1 d . . . . .
H039 H 0.760187 1.015840 0.668961 0.092 Uiso 1 1 calc R . . . .
C03A C 0.7764(7) 0.1466(6) 0.5668(3) 0.076(2) Uani 1 1 d . . . . .
H03A H 0.825908 0.114121 0.568271 0.091 Uiso 1 1 calc R . . . .
C03B C 0.9926(6) 0.3839(6) 0.7243(3) 0.072(2) Uani 1 1 d . . . . .
H03B H 1.001741 0.348835 0.755915 0.087 Uiso 1 1 calc R . . . .
C03C C 1.0685(6) 0.9806(6) 0.8755(4) 0.071(2) Uani 1 1 d . . . . .
H03C H 1.092695 1.033139 0.902523 0.085 Uiso 1 1 calc R . . . .
C03D C 1.1373(5) 0.8300(6) 0.5907(3) 0.0625(19) Uani 1 1 d . . . . .
H03D H 1.183370 0.854446 0.564753 0.075 Uiso 1 1 calc R . . . .
C03E C 1.1057(6) 0.9006(6) 0.8786(3) 0.070(2) Uani 1 1 d . . . . .
H03E H 1.156716 0.897570 0.906806 0.085 Uiso 1 1 calc R . . . .
C03F C 0.4417(6) 0.1243(6) 0.8596(3) 0.0667(19) Uani 1 1 d . . . . .
H03F H 0.388459 0.090605 0.879564 0.080 Uiso 1 1 calc R . . . .
C03G C 1.0634(6) 0.8265(6) 0.8379(3) 0.067(2) Uani 1 1 d . . . . .
H03G H 1.086581 0.771524 0.840339 0.081 Uiso 1 1 calc R . . . .
C03H C 1.0824(6) 0.6560(6) 0.9647(3) 0.078(2) Uani 1 1 d . . . . .
H03H H 1.022767 0.652970 0.938892 0.117 Uiso 1 1 calc GR . . . .
H03N H 1.140740 0.705934 0.954044 0.117 Uiso 1 1 calc GR . . . .
H03V H 1.071156 0.671945 1.002320 0.117 Uiso 1 1 calc GR . . . .
C03I C 0.5057(6) -0.0258(6) 0.6418(3) 0.076(2) Uani 1 1 d . . . . .
H03I H 0.537211 -0.075212 0.642338 0.091 Uiso 1 1 calc R . . . .
C03J C 0.9972(6) 0.5857(6) 0.5488(3) 0.073(2) Uani 1 1 d . . . . .
H03J H 1.067917 0.607164 0.558890 0.087 Uiso 1 1 calc R . . . .
C03K C 1.0740(6) 0.4299(6) 0.6969(3) 0.073(2) Uani 1 1 d . . . . .
H03K H 1.139067 0.427333 0.710477 0.087 Uiso 1 1 calc R . . . .
C03L C 0.6813(7) 0.1003(6) 0.5411(3) 0.072(2) Uani 1 1 d . . . . .
H03L H 0.663631 0.036007 0.525257 0.086 Uiso 1 1 calc R . . . .
C03M C 0.1972(6) 0.3257(6) 0.8348(3) 0.068(2) Uani 1 1 d . . . . .
H03M H 0.145276 0.355124 0.835080 0.082 Uiso 1 1 calc R . . . .
C03N C 0.6365(6) 0.8553(7) 0.9919(3) 0.073(2) Uani 1 1 d . . . . .
C03O C 0.9766(6) 0.8021(6) 0.6219(3) 0.075(2) Uani 1 1 d . . . . .
H03O H 0.910762 0.807639 0.615753 0.091 Uiso 1 1 calc R . . . .
C03P C 0.9546(7) 0.6159(6) 0.5024(4) 0.079(2) Uani 1 1 d . . . . .
H03P H 0.997051 0.658632 0.479866 0.095 Uiso 1 1 calc R . . . .
C03Q C 0.2820(6) 0.3666(7) 0.8111(3) 0.081(2) Uani 1 1 d . . . . .
H03Q H 0.287962 0.425995 0.793961 0.097 Uiso 1 1 calc R . . . .
C03R C 0.8521(6) 0.5867(6) 0.4869(3) 0.071(2) Uani 1 1 d . . . . .
H03R H 0.823363 0.608457 0.454595 0.085 Uiso 1 1 calc R . . . .
C03S C 0.2666(6) 0.1989(7) 0.8584(4) 0.090(3) Uani 1 1 d . . . . .
H03S H 0.261749 0.140043 0.875883 0.108 Uiso 1 1 calc R . . . .
C03T C 1.0618(6) 0.4806(6) 0.6488(3) 0.070(2) Uani 1 1 d . . . . .
H03T H 1.116730 0.513026 0.629611 0.084 Uiso 1 1 calc R . . . .
C03U C 0.5501(6) 0.0589(6) 0.6745(3) 0.073(2) Uani 1 1 d . . . . .
H03U H 0.612253 0.066641 0.696663 0.088 Uiso 1 1 calc R . . . .
B03V B 0.3406(6) 0.6658(6) 0.5942(4) 0.059(2) Uani 1 1 d . . . . .
C03W C 1.0431(5) 0.8398(6) 0.5834(3) 0.074(2) Uani 1 1 d . . . . .
H03W H 1.023136 0.871737 0.552704 0.088 Uiso 1 1 calc R . . . .
C03X C 0.1909(6) 0.2402(7) 0.8582(4) 0.084(3) Uani 1 1 d . . . . .
H03X H 0.132437 0.208227 0.874789 0.101 Uiso 1 1 calc R . . . .
B03Y B 0.8099(7) 0.9097(7) 0.5172(4) 0.065(2) Uani 1 1 d . . . . .
B03Z B 0.8777(7) 0.1543(7) 0.8979(4) 0.069(2) Uani 1 1 d . . . . .
C040 C 0.6406(7) 0.9533(6) 0.9751(4) 0.089(3) Uani 1 1 d . . . . .
H04A H 0.605922 0.949011 0.937521 0.133 Uiso 1 1 calc GR . . . .
H04B H 0.710929 0.992973 0.975819 0.133 Uiso 1 1 calc GR . . . .
H04C H 0.607693 0.983023 1.000766 0.133 Uiso 1 1 calc GR . . . .
B041 B 1.3599(7) 0.8386(7) 0.9071(4) 0.071(2) Uani 1 1 d . . . . .
N042 N 1.2028(10) 1.0006(15) 0.7498(7) 0.218(9) Uani 1 1 d . . . . .
C043 C 1.2653(12) 0.9688(12) 0.7528(5) 0.127(5) Uani 1 1 d . . . . .
C044 C 1.3537(12) 0.9285(10) 0.7572(5) 0.153(5) Uani 1 1 d . . . . .
H04D H 1.356275 0.897297 0.721513 0.230 Uiso 1 1 calc GR . . . .
H04E H 1.345478 0.880793 0.785649 0.230 Uiso 1 1 calc GR . . . .
H04F H 1.416306 0.981296 0.767471 0.230 Uiso 1 1 calc GR . . . .
N045 N 0.9921(9) 1.1970(10) 0.6519(9) 0.250(10) Uani 1 1 d . . . . .
C046 C 1.0562(9) 1.0527(9) 0.6492(7) 0.154(6) Uani 1 1 d . . . . .
H04G H 1.090791 1.054875 0.616174 0.231 Uiso 1 1 calc GR . . . .
H04H H 0.999810 0.992715 0.647219 0.231 Uiso 1 1 calc GR . . . .
H04I H 1.103278 1.054738 0.682334 0.231 Uiso 1 1 calc GR . . . .
C047 C 1.0207(9) 1.1306(11) 0.6520(7) 0.149(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 1.900(6) . ?
Fe01 N00K 2.022(5) . ?
Fe01 N00N 1.896(6) . ?
Fe01 N00P 1.945(6) . ?
Fe01 N00S 2.020(5) . ?
Fe01 N00X 1.980(6) . ?
Fe02 N00L 2.008(6) . ?
Fe02 N00M 1.983(6) . ?
Fe02 N00U 1.889(6) . ?
Fe02 N00Y 2.000(6) . ?
Fe02 N00Z 1.961(6) . ?
Fe02 N012 1.898(6) . ?
Fe03 N00O 2.104(6) . ?
Fe03 N00Q 2.115(6) . ?
Fe03 N00W 2.143(6) . ?
Fe03 N011 2.136(6) . ?
Fe03 N013 2.246(6) . ?
Fe03 N014 2.317(7) . ?
F004 B03Y 1.414(9) . ?
F005 B03Y 1.372(10) . ?
F006 B03V 1.393(10) . ?
F007 B03V 1.369(9) . ?
F008 B03Y 1.404(10) . ?
F009 B03Z 1.391(10) . ?
F00A B03Y 1.378(10) . ?
F00B B03V 1.361(8) . ?
N00C C01C 1.356(9) . ?
N00C C01E 1.356(8) . ?
F00D B041 1.399(9) . ?
F00E B03Z 1.373(10) . ?
F00F B041 1.372(11) . ?
F00G B03Z 1.387(10) . ?
F00H B03Z 1.399(10) . ?
F00I B03V 1.418(9) . ?
F00J B041 1.367(10) . ?
N00K C019 1.375(8) . ?
N00K C01J 1.347(9) . ?
N00L N00W 1.363(8) . ?
N00L C01F 1.371(9) . ?
N00M C02L 1.374(9) . ?
N00M C02X 1.337(9) . ?
N00N C01B 1.392(8) . ?
N00N C01G 1.350(9) . ?
N00O C023 1.348(9) . ?
N00O C02E 1.371(9) . ?
N00P N00V 1.378(8) . ?
N00P C01A 1.345(8) . ?
N00Q C01Q 1.345(9) . ?
N00Q C032 1.377(10) . ?
N00R C01H 1.357(9) . ?
N00R C01K 1.353(8) . ?
N00S N011 1.379(8) . ?
N00S C01D 1.352(8) . ?
N00T N00Z 1.346(8) . ?
N00T C028 1.361(8) . ?
N00U C021 1.415(9) . ?
N00U C02R 1.306(9) . ?
N00V C01M 1.379(8) . ?
N00W C01W 1.371(8) . ?
N00X C01Y 1.362(8) . ?
N00X C02G 1.351(9) . ?
N00Y C02K 1.377(9) . ?
N00Y C034 1.371(8) . ?
N00Z C01X 1.353(9) . ?
N010 C018 1.362(8) . ?
N010 C026 1.361(9) . ?
N011 C02M 1.390(8) . ?
N012 C01S 1.333(9) . ?
N012 C02F 1.382(8) . ?
N013 C02V 1.365(8) . ?
N013 C03O 1.370(9) . ?
N014 C02Q 1.362(9) . ?
N014 C03G 1.343(9) . ?
N015 C01L 1.133(9) . ?
N016 C01T 1.334(9) . ?
N016 C03U 1.357(9) . ?
F017 B041 1.383(11) . ?
C018 C028 1.439(9) . ?
C018 C02S 1.400(9) . ?
C019 C01V 1.373(10) . ?
C01A C01B 1.451(10) . ?
C01A C01P 1.395(9) . ?
C01B C01N 1.402(9) . ?
C01C C01J 1.476(9) . ?
C01C C01R 1.382(10) . ?
C01D C01E 1.448(9) . ?
C01D C02B 1.375(9) . ?
C01E C01Z 1.391(9) . ?
C01F C024 1.356(10) . ?
C01F C02F 1.445(10) . ?
C01G C01U 1.369(9) . ?
C01G C01Y 1.469(10) . ?
C01H C01T 1.521(9) . ?
C01H C025 1.372(10) . ?
N01I C029 1.329(10) . ?
N01I C03Q 1.363(9) . ?
C01J C01O 1.394(9) . ?
C01K C01M 1.483(10) . ?
C01K C02I 1.367(9) . ?
C01L C03H 1.470(11) . ?
C01M C01P 1.352(9) . ?
C01N C02A 1.389(11) . ?
C01O C02P 1.388(9) . ?
C01Q C01W 1.454(10) . ?
C01Q C02U 1.394(9) . ?
C01R C022 1.414(9) . ?
C01S C02K 1.467(10) . ?
C01S C02T 1.396(10) . ?
C01T C020 1.418(10) . ?
C01U C02A 1.390(10) . ?
C01V C02P 1.387(10) . ?
C01W C024 1.403(10) . ?
C01X C021 1.481(10) . ?
C01X C031 1.366(10) . ?
C01Y C02J 1.401(10) . ?
C01Z C022 1.373(9) . ?
C020 C027 1.394(10) . ?
C021 C03B 1.374(10) . ?
C023 C02V 1.506(10) . ?
C023 C02Z 1.390(10) . ?
C025 C037 1.416(10) . ?
C026 C029 1.478(9) . ?
C026 C03F 1.403(10) . ?
C027 C03I 1.402(10) . ?
C028 C031 1.393(10) . ?
C029 C03S 1.379(10) . ?
C02B C02M 1.366(10) . ?
C02C C02H 1.384(11) . ?
C02C C02T 1.406(11) . ?
C02D C02G 1.435(10) . ?
C02D C02O 1.354(10) . ?
C02E C02M 1.476(10) . ?
C02E C030 1.399(9) . ?
C02F C02H 1.403(10) . ?
C02I C037 1.371(10) . ?
C02J C02O 1.375(10) . ?
C02K C02Y 1.375(10) . ?
C02L C02R 1.451(10) . ?
C02L C03J 1.420(10) . ?
C02N C02V 1.385(10) . ?
C02N C03D 1.385(10) . ?
C02Q C02W 1.382(10) . ?
C02Q C032 1.497(11) . ?
C02R C03T 1.401(10) . ?
C02S C035 1.392(10) . ?
C02U C039 1.385(11) . ?
C02W C03C 1.382(10) . ?
C02X C03R 1.393(10) . ?
C02Y C03L 1.399(10) . ?
C02Z C033 1.389(11) . ?
C030 C033 1.373(10) . ?
C032 C036 1.356(10) . ?
C034 C03A 1.377(11) . ?
C035 C03F 1.387(9) . ?
C036 C039 1.404(11) . ?
N038 C03N 1.099(10) . ?
C03A C03L 1.374(11) . ?
C03B C03K 1.387(11) . ?
C03C C03E 1.411(10) . ?
C03D C03W 1.367(9) . ?
C03E C03G 1.387(11) . ?
C03I C03U 1.386(11) . ?
C03J C03P 1.365(11) . ?
C03K C03T 1.419(11) . ?
C03M C03Q 1.358(11) . ?
C03M C03X 1.360(11) . ?
C03N C040 1.475(12) . ?
C03O C03W 1.397(10) . ?
C03P C03R 1.380(11) . ?
C03S C03X 1.370(11) . ?
N042 C043 1.10(2) . ?
C043 C044 1.521(19) . ?
N045 C047 1.150(16) . ?
C046 C047 1.370(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe01 N00K 79.8(2) . . ?
N00C Fe01 N00P 101.4(2) . . ?
N00C Fe01 N00S 79.5(2) . . ?
N00C Fe01 N00X 98.6(2) . . ?
N00N Fe01 N00C 174.6(2) . . ?
N00N Fe01 N00K 95.0(2) . . ?
N00N Fe01 N00P 79.6(2) . . ?
N00N Fe01 N00S 105.7(2) . . ?
N00N Fe01 N00X 80.4(2) . . ?
N00P Fe01 N00K 88.4(2) . . ?
N00P Fe01 N00S 96.2(2) . . ?
N00P Fe01 N00X 160.0(2) . . ?
N00S Fe01 N00K 159.3(2) . . ?
N00X Fe01 N00K 94.9(2) . . ?
N00X Fe01 N00S 87.8(2) . . ?
N00M Fe02 N00L 87.0(2) . . ?
N00M Fe02 N00Y 94.9(2) . . ?
N00U Fe02 N00L 104.3(3) . . ?
N00U Fe02 N00M 79.3(3) . . ?
N00U Fe02 N00Y 95.7(2) . . ?
N00U Fe02 N00Z 80.7(3) . . ?
N00U Fe02 N012 174.8(2) . . ?
N00Y Fe02 N00L 159.9(3) . . ?
N00Z Fe02 N00L 96.5(2) . . ?
N00Z Fe02 N00M 160.0(3) . . ?
N00Z Fe02 N00Y 88.5(2) . . ?
N012 Fe02 N00L 80.7(2) . . ?
N012 Fe02 N00M 99.6(2) . . ?
N012 Fe02 N00Y 79.3(2) . . ?
N012 Fe02 N00Z 100.4(2) . . ?
N00O Fe03 N00Q 150.8(3) . . ?
N00O Fe03 N00W 123.7(2) . . ?
N00O Fe03 N011 77.6(2) . . ?
N00O Fe03 N013 72.2(2) . . ?
N00O Fe03 N014 85.1(2) . . ?
N00Q Fe03 N00W 77.7(2) . . ?
N00Q Fe03 N011 120.4(2) . . ?
N00Q Fe03 N013 89.0(2) . . ?
N00Q Fe03 N014 72.7(2) . . ?
N00W Fe03 N013 91.5(2) . . ?
N00W Fe03 N014 150.3(2) . . ?
N011 Fe03 N00W 102.0(2) . . ?
N011 Fe03 N013 149.5(2) . . ?
N011 Fe03 N014 90.5(2) . . ?
N013 Fe03 N014 90.9(2) . . ?
C01C N00C Fe01 119.6(4) . . ?
C01C N00C C01E 120.3(6) . . ?
C01E N00C Fe01 120.2(4) . . ?
C019 N00K Fe01 126.3(5) . . ?
C01J N00K Fe01 114.9(4) . . ?
C01J N00K C019 118.7(6) . . ?
N00W N00L Fe02 136.9(5) . . ?
N00W N00L C01F 107.9(6) . . ?
C01F N00L Fe02 113.5(5) . . ?
C02L N00M Fe02 113.8(5) . . ?
C02X N00M Fe02 126.7(5) . . ?
C02X N00M C02L 119.2(6) . . ?
C01B N00N Fe01 118.1(5) . . ?
C01G N00N Fe01 119.8(5) . . ?
C01G N00N C01B 121.2(6) . . ?
C023 N00O Fe03 121.8(5) . . ?
C023 N00O C02E 119.0(6) . . ?
C02E N00O Fe03 116.9(4) . . ?
N00V N00P Fe01 138.4(4) . . ?
C01A N00P Fe01 117.9(5) . . ?
C01A N00P N00V 103.0(6) . . ?
C01Q N00Q Fe03 116.0(5) . . ?
C01Q N00Q C032 119.9(6) . . ?
C032 N00Q Fe03 121.6(5) . . ?
C01K N00R C01H 117.0(6) . . ?
N011 N00S Fe01 139.0(4) . . ?
C01D N00S Fe01 113.2(4) . . ?
C01D N00S N011 105.8(5) . . ?
N00Z N00T C028 112.7(6) . . ?
C021 N00U Fe02 117.5(5) . . ?
C02R N00U Fe02 121.6(5) . . ?
C02R N00U C021 119.6(6) . . ?
N00P N00V C01M 111.1(6) . . ?
N00L N00W Fe03 141.7(4) . . ?
N00L N00W C01W 106.2(6) . . ?
C01W N00W Fe03 111.9(5) . . ?
C01Y N00X Fe01 114.7(5) . . ?
C02G N00X Fe01 127.3(5) . . ?
C02G N00X C01Y 118.0(7) . . ?
C02K N00Y Fe02 115.2(4) . . ?
C034 N00Y Fe02 127.3(5) . . ?
C034 N00Y C02K 117.4(6) . . ?
N00T N00Z Fe02 138.4(5) . . ?
N00T N00Z C01X 103.7(6) . . ?
C01X N00Z Fe02 117.6(5) . . ?
C026 N010 C018 119.3(6) . . ?
N00S N011 Fe03 138.7(4) . . ?
N00S N011 C02M 106.1(6) . . ?
C02M N011 Fe03 113.7(4) . . ?
C01S N012 Fe02 121.1(5) . . ?
C01S N012 C02F 120.5(6) . . ?
C02F N012 Fe02 118.3(5) . . ?
C02V N013 Fe03 117.9(5) . . ?
C02V N013 C03O 114.5(6) . . ?
C03O N013 Fe03 127.6(5) . . ?
C02Q N014 Fe03 115.2(5) . . ?
C03G N014 Fe03 128.7(5) . . ?
C03G N014 C02Q 115.3(7) . . ?
C01T N016 C03U 117.8(7) . . ?
N010 C018 C028 117.2(6) . . ?
N010 C018 C02S 122.5(6) . . ?
C02S C018 C028 120.2(6) . . ?
C01V C019 N00K 120.6(7) . . ?
N00P C01A C01B 112.2(6) . . ?
N00P C01A C01P 113.2(6) . . ?
C01P C01A C01B 134.6(6) . . ?
N00N C01B C01A 111.0(6) . . ?
N00N C01B C01N 118.7(7) . . ?
C01N C01B C01A 130.2(7) . . ?
N00C C01C C01J 112.1(6) . . ?
N00C C01C C01R 121.5(6) . . ?
C01R C01C C01J 126.4(6) . . ?
N00S C01D C01E 114.9(6) . . ?
N00S C01D C02B 113.8(6) . . ?
C02B C01D C01E 131.3(6) . . ?
N00C C01E C01D 110.8(6) . . ?
N00C C01E C01Z 120.2(6) . . ?
C01Z C01E C01D 129.0(6) . . ?
N00L C01F C02F 113.8(6) . . ?
C024 C01F N00L 111.4(7) . . ?
C024 C01F C02F 134.9(7) . . ?
N00N C01G C01U 121.0(7) . . ?
N00N C01G C01Y 110.9(6) . . ?
C01U C01G C01Y 127.9(7) . . ?
N00R C01H C01T 115.2(6) . . ?
N00R C01H C025 123.5(6) . . ?
C025 C01H C01T 121.3(7) . . ?
C029 N01I C03Q 117.8(7) . . ?
N00K C01J C01C 113.2(6) . . ?
N00K C01J C01O 122.4(6) . . ?
C01O C01J C01C 124.3(6) . . ?
N00R C01K C01M 116.3(6) . . ?
N00R C01K C02I 123.0(7) . . ?
C02I C01K C01M 120.6(6) . . ?
N015 C01L C03H 178.6(8) . . ?
N00V C01M C01K 120.3(6) . . ?
C01P C01M N00V 107.7(7) . . ?
C01P C01M C01K 131.9(7) . . ?
C02A C01N C01B 119.3(7) . . ?
C02P C01O C01J 118.7(7) . . ?
C01M C01P C01A 104.9(6) . . ?
N00Q C01Q C01W 113.7(6) . . ?
N00Q C01Q C02U 120.6(7) . . ?
C02U C01Q C01W 125.6(7) . . ?
C01C C01R C022 118.6(6) . . ?
N012 C01S C02K 111.8(6) . . ?
N012 C01S C02T 123.0(7) . . ?
C02T C01S C02K 125.3(7) . . ?
N016 C01T C01H 116.2(7) . . ?
N016 C01T C020 123.4(7) . . ?
C020 C01T C01H 120.4(7) . . ?
C01G C01U C02A 119.5(7) . . ?
C019 C01V C02P 120.9(7) . . ?
N00W C01W C01Q 118.9(7) . . ?
N00W C01W C024 110.9(6) . . ?
C024 C01W C01Q 130.1(6) . . ?
N00Z C01X C021 111.5(7) . . ?
N00Z C01X C031 112.6(7) . . ?
C031 C01X C021 135.9(7) . . ?
N00X C01Y C01G 113.7(6) . . ?
N00X C01Y C02J 121.7(7) . . ?
C02J C01Y C01G 124.6(7) . . ?
C022 C01Z C01E 120.5(6) . . ?
C027 C020 C01T 118.8(7) . . ?
N00U C021 C01X 111.4(6) . . ?
C03B C021 N00U 119.4(7) . . ?
C03B C021 C01X 128.9(7) . . ?
C01Z C022 C01R 118.9(6) . . ?
N00O C023 C02V 113.8(6) . . ?
N00O C023 C02Z 122.2(7) . . ?
C02Z C023 C02V 124.0(7) . . ?
C01F C024 C01W 103.5(6) . . ?
C01H C025 C037 118.2(7) . . ?
N010 C026 C029 117.7(7) . . ?
N010 C026 C03F 120.5(6) . . ?
C03F C026 C029 121.8(7) . . ?
C020 C027 C03I 117.1(8) . . ?
N00T C028 C018 121.5(6) . . ?
N00T C028 C031 105.8(6) . . ?
C031 C028 C018 132.7(6) . . ?
N01I C029 C026 115.8(7) . . ?
N01I C029 C03S 121.1(7) . . ?
C03S C029 C026 123.1(7) . . ?
C01N C02A C01U 120.3(7) . . ?
C02M C02B C01D 102.2(6) . . ?
C02H C02C C02T 120.3(8) . . ?
C02O C02D C02G 118.4(7) . . ?
N00O C02E C02M 113.2(6) . . ?
N00O C02E C030 120.8(7) . . ?
C030 C02E C02M 126.0(7) . . ?
N012 C02F C01F 112.2(6) . . ?
N012 C02F C02H 118.9(7) . . ?
C02H C02F C01F 128.9(7) . . ?
N00X C02G C02D 122.0(7) . . ?
C02C C02H C02F 120.1(7) . . ?
C01K C02I C037 120.0(7) . . ?
C02O C02J C01Y 119.6(7) . . ?
N00Y C02K C01S 112.4(6) . . ?
C02Y C02K N00Y 121.6(7) . . ?
C02Y C02K C01S 125.9(7) . . ?
N00M C02L C02R 113.4(6) . . ?
N00M C02L C03J 120.3(7) . . ?
C03J C02L C02R 126.2(7) . . ?
N011 C02M C02E 116.1(7) . . ?
C02B C02M N011 112.0(6) . . ?
C02B C02M C02E 131.9(6) . . ?
C02V C02N C03D 118.5(7) . . ?
C02D C02O C02J 120.3(7) . . ?
C01V C02P C01O 118.6(7) . . ?
N014 C02Q C02W 122.8(8) . . ?
N014 C02Q C032 114.5(7) . . ?
C02W C02Q C032 122.6(7) . . ?
N00U C02R C02L 110.7(6) . . ?
N00U C02R C03T 124.6(7) . . ?
C03T C02R C02L 124.6(7) . . ?
C035 C02S C018 117.6(6) . . ?
C01S C02T C02C 116.9(8) . . ?
C039 C02U C01Q 119.4(8) . . ?
N013 C02V C023 111.9(6) . . ?
N013 C02V C02N 124.7(7) . . ?
C02N C02V C023 123.4(6) . . ?
C02Q C02W C03C 120.3(7) . . ?
N00M C02X C03R 123.2(8) . . ?
C02K C02Y C03L 120.7(8) . . ?
C033 C02Z C023 118.6(7) . . ?
C033 C030 C02E 119.4(8) . . ?
C01X C031 C028 105.2(6) . . ?
N00Q C032 C02Q 113.3(6) . . ?
C036 C032 N00Q 121.5(8) . . ?
C036 C032 C02Q 125.1(7) . . ?
C030 C033 C02Z 120.0(7) . . ?
N00Y C034 C03A 121.6(7) . . ?
C03F C035 C02S 120.3(7) . . ?
C032 C036 C039 118.9(8) . . ?
C02I C037 C025 118.3(7) . . ?
C02U C039 C036 119.3(8) . . ?
C03L C03A C034 121.4(7) . . ?
C021 C03B C03K 119.8(8) . . ?
C02W C03C C03E 118.7(8) . . ?
C03W C03D C02N 119.4(6) . . ?
C03G C03E C03C 116.1(8) . . ?
C035 C03F C026 119.6(7) . . ?
N014 C03G C03E 126.7(7) . . ?
C03U C03I C027 120.8(8) . . ?
C03P C03J C02L 117.9(8) . . ?
C03B C03K C03T 121.1(8) . . ?
C03A C03L C02Y 117.1(8) . . ?
C03Q C03M C03X 116.0(7) . . ?
N038 C03N C040 177.7(9) . . ?
N013 C03O C03W 123.9(7) . . ?
C03J C03P C03R 122.4(8) . . ?
C03M C03Q N01I 124.4(8) . . ?
C03P C03R C02X 117.0(8) . . ?
C03X C03S C029 118.9(8) . . ?
C02R C03T C03K 115.3(7) . . ?
N016 C03U C03I 122.1(8) . . ?
F006 B03V F00I 105.0(6) . . ?
F007 B03V F006 111.7(6) . . ?
F007 B03V F00I 109.3(7) . . ?
F00B B03V F006 112.5(7) . . ?
F00B B03V F007 111.1(6) . . ?
F00B B03V F00I 106.9(6) . . ?
C03D C03W C03O 119.0(7) . . ?
C03M C03X C03S 121.7(7) . . ?
F005 B03Y F004 109.4(7) . . ?
F005 B03Y F008 108.8(6) . . ?
F005 B03Y F00A 111.6(7) . . ?
F008 B03Y F004 106.9(6) . . ?
F00A B03Y F004 109.8(6) . . ?
F00A B03Y F008 110.2(7) . . ?
F009 B03Z F00H 109.8(7) . . ?
F00E B03Z F009 108.3(7) . . ?
F00E B03Z F00G 112.1(7) . . ?
F00E B03Z F00H 109.1(8) . . ?
F00G B03Z F009 109.8(8) . . ?
F00G B03Z F00H 107.7(7) . . ?
F00F B041 F00D 112.0(8) . . ?
F00F B041 F017 109.7(7) . . ?
F00J B041 F00D 110.6(7) . . ?
F00J B041 F00F 111.4(7) . . ?
F00J B041 F017 106.3(8) . . ?
F017 B041 F00D 106.5(7) . . ?
N042 C043 C044 178.1(18) . . ?
N045 C047 C046 177(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_1_5mj_-2ns
_database_code_depnum_ccdc_archive 'CCDC 1942291'
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.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
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_1_5mj_-2ns 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.404 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.95 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT026_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        41% Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT084_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.30 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: Hirshfeld Test Diff for    C01T     --C020     .        5.7 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: Large Hirshfeld Difference N00O     --C023     .       0.16 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C03S Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT242_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C03M Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C043 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.170 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01137 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT369_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C01H     - C01T     .       1.53 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT413_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: Short Inter XH3 .. XHn     H025     ..H04G     .       2.11 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: Large K Value in the Analysis of Variance ......   1134.277 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT918_TR_2017_Fe3_390nm_1_5mj_-2ns 
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          7 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 04:37 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  0.4044
_diffrn_reflns_av_unetI/netI     1.3590
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            136914
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.617
_diffrn_reflns_theta_min         1.288
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.831
_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                7220
_reflns_number_total             17516
_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         0.983
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0063(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   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4086
_refine_ls_R_factor_gt           0.0929
_refine_ls_restrained_S_all      0.943
_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)+(0.1721P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2976
_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 0.66576(7) 0.58192(7) 0.85156(4) 0.0534(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75280(7) 0.42075(7) 0.62464(4) 0.0567(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90263(8) 0.69626(8) 0.73373(4) 0.0511(3) Uani 0.9 1 d . . P . .
F004 F 0.8662(3) 0.9518(3) 0.56815(17) 0.0765(12) Uani 1 1 d . . . . .
F005 F 0.8312(3) 0.9749(3) 0.47780(17) 0.0759(12) Uani 1 1 d . . . . .
F006 F 0.3844(4) 0.7317(3) 0.63941(19) 0.0825(13) Uani 1 1 d . . . . .
F007 F 0.2788(4) 0.6998(4) 0.55788(17) 0.0859(14) Uani 1 1 d . . . . .
F008 F 0.7071(3) 0.8889(3) 0.52409(19) 0.0827(13) Uani 1 1 d . . . . .
F009 F 0.8324(4) 0.1069(4) 0.8473(2) 0.0992(16) Uani 1 1 d . . . . .
F00A F 0.8297(4) 0.8253(4) 0.5042(2) 0.0947(15) Uani 1 1 d . . . . .
F00B F 0.4106(4) 0.6410(5) 0.5672(2) 0.1005(17) Uani 1 1 d . . . . .
N00C N 0.6634(4) 0.4684(4) 0.8887(2) 0.0535(13) Uani 1 1 d . . . . .
F00D F 1.4263(4) 0.8248(4) 0.8707(2) 0.0970(16) Uani 1 1 d . . . . .
F00E F 0.9449(4) 0.1097(4) 0.9205(2) 0.1015(17) Uani 1 1 d . . . . .
F00F F 1.2711(4) 0.7667(4) 0.8995(3) 0.1014(17) Uani 1 1 d . . . . .
F00G F 0.8037(4) 0.1529(4) 0.9319(2) 0.1034(17) Uani 1 1 d . . . . .
F00H F 0.9301(4) 0.2515(4) 0.8904(2) 0.0963(15) Uani 1 1 d . . . . .
F00I F 0.2824(3) 0.5825(4) 0.6175(2) 0.0915(14) Uani 1 1 d . . . . .
F00J F 1.3454(4) 0.9268(4) 0.9009(2) 0.0946(15) Uani 1 1 d . . . . .
N00K N 0.5417(4) 0.5649(4) 0.8893(2) 0.0565(14) Uani 1 1 d . . . . .
N00L N 0.7245(4) 0.5435(4) 0.6458(2) 0.0590(15) Uani 1 1 d . . . . .
N00M N 0.8300(5) 0.4925(4) 0.5679(2) 0.0627(16) Uani 1 1 d . . . . .
N00N N 0.6587(4) 0.6966(4) 0.8193(2) 0.0550(14) Uani 1 1 d . . . . .
N00O N 1.0326(4) 0.6512(5) 0.7459(2) 0.0641(16) Uani 1 1 d . . . . .
N00P N 0.5773(4) 0.5273(4) 0.7827(2) 0.0597(15) Uani 1 1 d . . . . .
N00Q N 0.8358(5) 0.8074(5) 0.7230(3) 0.0650(16) Uani 1 1 d . . . . .
N00R N 0.4359(4) 0.2836(4) 0.6759(2) 0.0558(14) Uani 1 1 d . . . . .
N00S N 0.7908(4) 0.5576(4) 0.8281(2) 0.0589(15) Uani 1 1 d . . . . .
N00T N 0.6439(4) 0.3155(4) 0.7194(2) 0.0565(14) Uani 1 1 d . . . . .
H00T H 0.582106 0.314490 0.707623 0.068 Uiso 1 1 calc R . . . .
N00U N 0.8866(4) 0.4390(4) 0.6573(3) 0.0613(15) Uani 1 1 d . . . . .
N00V N 0.5268(4) 0.4399(4) 0.7582(2) 0.0538(14) Uani 1 1 d . . . . .
H00V H 0.534087 0.385194 0.769868 0.065 Uiso 1 1 calc R . . . .
N00W N 0.7757(4) 0.6306(4) 0.6727(2) 0.0589(15) Uani 1 1 d . . . . .
N00X N 0.7544(4) 0.6787(4) 0.9079(2) 0.0553(14) Uani 1 1 d . . . . .
N00Y N 0.7342(4) 0.2904(4) 0.5885(2) 0.0593(15) Uani 1 1 d . . . . .
N00Z N 0.7246(4) 0.3592(4) 0.6935(2) 0.0581(15) Uani 1 1 d . . . . .
N010 N 0.5132(4) 0.2557(4) 0.8029(2) 0.0584(15) Uani 1 1 d . . . . .
N011 N 0.8704(4) 0.6031(4) 0.8003(2) 0.0592(14) Uani 1 1 d . . . . .
N012 N 0.6197(4) 0.3913(4) 0.5877(2) 0.0517(13) Uani 1 1 d . . . . .
N013 N 1.0008(4) 0.7575(5) 0.6674(3) 0.0669(16) Uani 1 1 d . . . . .
N014 N 0.9928(5) 0.8251(5) 0.7954(3) 0.0671(17) Uani 1 1 d . . . . .
N015 N 1.1150(4) 0.4897(5) 0.9608(3) 0.0676(16) Uani 1 1 d . . . . .
N016 N 0.5086(5) 0.1320(5) 0.6754(3) 0.0686(16) Uani 1 1 d . . . . .
F017 F 1.4073(4) 0.8409(5) 0.9602(2) 0.1088(18) Uani 1 1 d . . . . .
C018 C 0.5912(5) 0.2203(5) 0.8006(2) 0.0492(15) Uani 1 1 d . . . . .
C019 C 0.4835(5) 0.6241(5) 0.8881(3) 0.0583(18) Uani 1 1 d . . . . .
H019 H 0.505089 0.684710 0.871795 0.070 Uiso 1 1 calc R . . . .
C01A C 0.5431(5) 0.5894(5) 0.7523(3) 0.0550(17) Uani 1 1 d . . . . .
C01B C 0.5899(5) 0.6906(6) 0.7717(3) 0.0584(18) Uani 1 1 d . . . . .
C01C C 0.5845(5) 0.4244(5) 0.9174(3) 0.0520(16) Uani 1 1 d . . . . .
C01D C 0.8172(5) 0.4885(5) 0.8564(3) 0.0521(16) Uani 1 1 d . . . . .
C01E C 0.7408(5) 0.4291(5) 0.8879(3) 0.0530(16) Uani 1 1 d . . . . .
C01F C 0.6385(5) 0.5530(6) 0.6163(3) 0.0595(18) Uani 1 1 d . . . . .
C01G C 0.7075(5) 0.7831(5) 0.8456(3) 0.0564(17) Uani 1 1 d . . . . .
C01H C 0.3773(5) 0.2032(5) 0.6459(3) 0.0580(17) Uani 1 1 d . . . . .
N01I N 0.3593(5) 0.3293(5) 0.8097(3) 0.0712(18) Uani 1 1 d . . . . .
C01J C 0.5127(5) 0.4795(5) 0.9161(3) 0.0572(17) Uani 1 1 d . . . . .
C01K C 0.3984(5) 0.3598(5) 0.6789(3) 0.0534(16) Uani 1 1 d . . . . .
C01L C 1.1012(6) 0.5633(6) 0.9632(3) 0.067(2) Uani 1 1 d . . . . .
C01M C 0.4613(5) 0.4459(5) 0.7118(3) 0.0549(17) Uani 1 1 d . . . . .
C01N C 0.5681(5) 0.7710(5) 0.7538(3) 0.0585(17) Uani 1 1 d . . . . .
H01N H 0.518035 0.766167 0.723452 0.070 Uiso 1 1 calc R . . . .
C01O C 0.4215(5) 0.4509(6) 0.9391(3) 0.0608(18) Uani 1 1 d . . . . .
H01O H 0.400984 0.390979 0.956184 0.073 Uiso 1 1 calc R . . . .
C01P C 0.4707(5) 0.5419(5) 0.7088(3) 0.0522(16) Uani 1 1 d . . . . .
H01P H 0.435258 0.570546 0.682397 0.063 Uiso 1 1 calc R . . . .
C01Q C 0.7621(6) 0.7932(6) 0.6798(3) 0.066(2) Uani 1 1 d . . . . .
C01R C 0.5821(5) 0.3424(5) 0.9447(3) 0.0580(17) Uani 1 1 d . . . . .
H01R H 0.527158 0.312197 0.964344 0.070 Uiso 1 1 calc R . . . .
C01S C 0.5756(5) 0.3090(5) 0.5596(3) 0.0598(18) Uani 1 1 d . . . . .
C01T C 0.4227(6) 0.1200(6) 0.6428(3) 0.0613(19) Uani 1 1 d . . . . .
C01U C 0.6908(5) 0.8673(5) 0.8279(3) 0.0583(18) Uani 1 1 d . . . . .
H01U H 0.726129 0.927831 0.846964 0.070 Uiso 1 1 calc R . . . .
C01V C 0.3926(5) 0.5977(5) 0.9103(3) 0.0611(18) Uani 1 1 d . . . . .
H01V H 0.351244 0.638926 0.907603 0.073 Uiso 1 1 calc R . . . .
C01W C 0.7224(6) 0.6928(5) 0.6573(3) 0.0591(19) Uani 1 1 d . . . . .
C01X C 0.8043(6) 0.3448(6) 0.7263(3) 0.068(2) Uani 1 1 d . . . . .
C01Y C 0.7700(5) 0.7725(5) 0.8956(3) 0.0510(16) Uani 1 1 d . . . . .
C01Z C 0.7411(5) 0.3478(5) 0.9150(3) 0.0560(17) Uani 1 1 d . . . . .
H01Z H 0.795590 0.322073 0.914347 0.067 Uiso 1 1 calc R . . . .
C020 C 0.3743(5) 0.0372(5) 0.6081(3) 0.0610(18) Uani 1 1 d . . . . .
H020 H 0.314059 0.032430 0.584848 0.073 Uiso 1 1 calc R . . . .
C021 C 0.8979(5) 0.3880(6) 0.7054(3) 0.068(2) Uani 1 1 d . . . . .
C022 C 0.6615(5) 0.3038(5) 0.9432(3) 0.0575(17) Uani 1 1 d . . . . .
H022 H 0.660393 0.246760 0.961760 0.069 Uiso 1 1 calc R . . . .
C023 C 1.1137(5) 0.6906(6) 0.7212(3) 0.0635(19) Uani 1 1 d . . . . .
C024 C 0.6357(5) 0.6460(5) 0.6236(3) 0.0565(17) Uani 1 1 d . . . . .
H024 H 0.584897 0.672198 0.608582 0.068 Uiso 1 1 calc R . . . .
C025 C 0.2812(5) 0.1922(6) 0.6212(3) 0.0630(18) Uani 1 1 d . . . . .
H025 H 0.240581 0.132667 0.602732 0.076 Uiso 1 1 calc R . . . .
C026 C 0.4366(5) 0.2063(5) 0.8317(3) 0.0575(17) Uani 1 1 d . . . . .
C027 C 0.4163(6) -0.0380(6) 0.6084(3) 0.067(2) Uani 1 1 d . . . . .
H027 H 0.384148 -0.096209 0.586328 0.080 Uiso 1 1 calc R . . . .
C028 C 0.6690(6) 0.2730(5) 0.7656(3) 0.0594(18) Uani 1 1 d . . . . .
C029 C 0.3511(6) 0.2456(6) 0.8329(3) 0.068(2) Uani 1 1 d . . . . .
C02A C 0.6215(6) 0.8620(5) 0.7815(3) 0.0626(19) Uani 1 1 d . . . . .
H02A H 0.610024 0.919383 0.768406 0.075 Uiso 1 1 calc R . . . .
C02B C 0.9118(5) 0.4857(5) 0.8500(3) 0.0555(17) Uani 1 1 d . . . . .
H02B H 0.946748 0.444178 0.865812 0.067 Uiso 1 1 calc R . . . .
C02C C 0.4298(6) 0.3569(6) 0.5332(3) 0.071(2) Uani 1 1 d . . . . .
H02C H 0.364042 0.344879 0.514289 0.085 Uiso 1 1 calc R . . . .
C02D C 0.8749(5) 0.7363(6) 0.9894(3) 0.0629(19) Uani 1 1 d . . . . .
H02D H 0.910940 0.721947 1.021654 0.075 Uiso 1 1 calc R . . . .
C02E C 1.0406(5) 0.5987(6) 0.7905(3) 0.0633(19) Uani 1 1 d . . . . .
C02F C 0.5750(5) 0.4646(5) 0.5870(3) 0.0566(17) Uani 1 1 d . . . . .
C02G C 0.8043(5) 0.6597(5) 0.9552(3) 0.0596(18) Uani 1 1 d . . . . .
H02G H 0.791840 0.594741 0.965559 0.072 Uiso 1 1 calc R . . . .
C02H C 0.4783(6) 0.4465(6) 0.5597(3) 0.067(2) Uani 1 1 d . . . . .
H02H H 0.446064 0.495407 0.559380 0.081 Uiso 1 1 calc R . . . .
C02I C 0.3052(5) 0.3581(5) 0.6540(3) 0.0609(18) Uani 1 1 d . . . . .
H02I H 0.282450 0.413139 0.656930 0.073 Uiso 1 1 calc R . . . .
C02J C 0.8397(6) 0.8479(6) 0.9290(3) 0.0651(19) Uani 1 1 d . . . . .
H02J H 0.851354 0.912767 0.918782 0.078 Uiso 1 1 calc R . . . .
C02K C 0.6387(6) 0.2449(5) 0.5618(3) 0.0612(18) Uani 1 1 d . . . . .
C02L C 0.9333(6) 0.5227(6) 0.5801(3) 0.069(2) Uani 1 1 d . . . . .
C02M C 0.9433(6) 0.5589(6) 0.8147(3) 0.067(2) Uani 1 1 d . . . . .
C02N C 1.1652(5) 0.7847(5) 0.6372(3) 0.0597(18) Uani 1 1 d . . . . .
H02N H 1.230714 0.778352 0.643660 0.072 Uiso 1 1 calc R . . . .
C02O C 0.8912(5) 0.8295(5) 0.9762(3) 0.0632(19) Uani 1 1 d . . . . .
H02O H 0.937456 0.880949 0.999211 0.076 Uiso 1 1 calc R . . . .
C02P C 0.3620(5) 0.5114(6) 0.9363(3) 0.0646(19) Uani 1 1 d . . . . .
H02P H 0.300496 0.493941 0.952124 0.078 Uiso 1 1 calc R . . . .
C02Q C 0.9613(6) 0.9046(5) 0.7925(3) 0.0645(19) Uani 1 1 d . . . . .
C02R C 0.9644(5) 0.4812(5) 0.6310(3) 0.0615(19) Uani 1 1 d . . . . .
C02S C 0.6023(6) 0.1413(5) 0.8283(3) 0.0622(18) Uani 1 1 d . . . . .
H02S H 0.659894 0.120420 0.826844 0.075 Uiso 1 1 calc R . . . .
C02T C 0.4754(6) 0.2833(6) 0.5334(3) 0.073(2) Uani 1 1 d . . . . .
H02T H 0.441269 0.220246 0.517106 0.088 Uiso 1 1 calc R . . . .
C02U C 0.7310(6) 0.8707(5) 0.6595(3) 0.0622(19) Uani 1 1 d . . . . .
H02U H 0.678940 0.859784 0.629481 0.075 Uiso 1 1 calc R . . . .
C02V C 1.0958(5) 0.7489(5) 0.6729(3) 0.0592(18) Uani 1 1 d . . . . .
C02W C 0.9975(6) 0.9815(5) 0.8326(3) 0.065(2) Uani 1 1 d . . . . .
H02W H 0.970624 1.034190 0.830354 0.078 Uiso 1 1 calc R . . . .
C02X C 0.7945(6) 0.5250(5) 0.5209(3) 0.065(2) Uani 1 1 d . . . . .
H02X H 0.723845 0.502751 0.510417 0.078 Uiso 1 1 calc R . . . .
C02Y C 0.6102(7) 0.1520(6) 0.5389(3) 0.077(2) Uani 1 1 d . . . . .
H02Y H 0.543538 0.122706 0.521549 0.092 Uiso 1 1 calc R . . . .
C02Z C 1.2069(5) 0.6785(6) 0.7389(3) 0.066(2) Uani 1 1 d . . . . .
H02Z H 1.263430 0.706257 0.719808 0.079 Uiso 1 1 calc R . . . .
C030 C 1.1319(5) 0.5856(6) 0.8102(3) 0.068(2) Uani 1 1 d . . . . .
H030 H 1.136652 0.548868 0.841635 0.082 Uiso 1 1 calc R . . . .
C031 C 0.7703(6) 0.2879(5) 0.7705(3) 0.0592(18) Uani 1 1 d . . . . .
H031 H 0.809402 0.264884 0.797976 0.071 Uiso 1 1 calc R . . . .
C032 C 0.8818(6) 0.8993(5) 0.7470(3) 0.0631(19) Uani 1 1 d . . . . .
C033 C 1.2154(6) 0.6263(6) 0.7839(3) 0.067(2) Uani 1 1 d . . . . .
H033 H 1.278316 0.617987 0.796949 0.080 Uiso 1 1 calc R . . . .
C034 C 0.8005(6) 0.2393(6) 0.5907(3) 0.065(2) Uani 1 1 d . . . . .
H034 H 0.866308 0.267887 0.609288 0.078 Uiso 1 1 calc R . . . .
C035 C 0.5257(6) 0.0944(5) 0.8582(3) 0.0639(19) Uani 1 1 d . . . . .
H035 H 0.530557 0.040464 0.878450 0.077 Uiso 1 1 calc R . . . .
C036 C 0.8514(6) 0.9768(6) 0.7295(3) 0.073(2) Uani 1 1 d . . . . .
H036 H 0.880218 1.038883 0.748082 0.087 Uiso 1 1 calc R . . . .
C037 C 0.2455(6) 0.2741(6) 0.6246(3) 0.066(2) Uani 1 1 d . . . . .
H037 H 0.180980 0.271006 0.606717 0.079 Uiso 1 1 calc R . . . .
N038 N 0.6353(5) 0.7818(6) 1.0029(3) 0.088(2) Uani 1 1 d . . . . .
C039 C 0.7766(6) 0.9624(6) 0.6833(3) 0.069(2) Uani 1 1 d . . . . .
H039 H 0.758231 1.015731 0.669048 0.083 Uiso 1 1 calc R . . . .
C03A C 0.7749(7) 0.1458(6) 0.5665(3) 0.071(2) Uani 1 1 d . . . . .
H03A H 0.824568 0.113530 0.567515 0.085 Uiso 1 1 calc R . . . .
C03B C 0.9915(6) 0.3832(7) 0.7242(4) 0.082(2) Uani 1 1 d . . . . .
H03B H 1.000145 0.347869 0.755771 0.098 Uiso 1 1 calc R . . . .
C03C C 1.0711(6) 0.9831(6) 0.8754(4) 0.069(2) Uani 1 1 d . . . . .
H03C H 1.096828 1.036657 0.901756 0.083 Uiso 1 1 calc R . . . .
C03D C 1.1377(5) 0.8307(5) 0.5909(3) 0.0631(19) Uani 1 1 d . . . . .
H03D H 1.184204 0.856054 0.565357 0.076 Uiso 1 1 calc R . . . .
C03E C 1.1067(6) 0.9011(6) 0.8784(4) 0.076(2) Uani 1 1 d . . . . .
H03E H 1.156621 0.896910 0.906948 0.092 Uiso 1 1 calc R . . . .
C03F C 0.4411(6) 0.1255(5) 0.8589(3) 0.0629(19) Uani 1 1 d . . . . .
H03F H 0.386897 0.091052 0.878006 0.075 Uiso 1 1 calc R . . . .
C03G C 1.0647(6) 0.8281(6) 0.8375(3) 0.069(2) Uani 1 1 d . . . . .
H03G H 1.089214 0.773827 0.839185 0.083 Uiso 1 1 calc R . . . .
C03H C 1.0842(6) 0.6565(6) 0.9642(3) 0.072(2) Uani 1 1 d . . . . .
H03H H 1.029884 0.655863 0.935171 0.109 Uiso 1 1 calc GR . . . .
H03N H 1.145797 0.706696 0.957668 0.109 Uiso 1 1 calc GR . . . .
H03V H 1.065203 0.670073 1.000403 0.109 Uiso 1 1 calc GR . . . .
C03I C 0.5070(6) -0.0260(6) 0.6417(3) 0.072(2) Uani 1 1 d . . . . .
H03I H 0.537872 -0.075889 0.642806 0.086 Uiso 1 1 calc R . . . .
C03J C 0.9970(6) 0.5856(6) 0.5482(3) 0.075(2) Uani 1 1 d . . . . .
H03J H 1.067681 0.605750 0.558385 0.090 Uiso 1 1 calc R . . . .
C03K C 1.0742(6) 0.4295(7) 0.6975(4) 0.081(2) Uani 1 1 d . . . . .
H03K H 1.139135 0.426912 0.711274 0.097 Uiso 1 1 calc R . . . .
C03L C 0.6812(6) 0.1000(6) 0.5415(3) 0.072(2) Uani 1 1 d . . . . .
H03L H 0.663534 0.035356 0.526229 0.086 Uiso 1 1 calc R . . . .
C03M C 0.1984(6) 0.3265(7) 0.8353(3) 0.074(2) Uani 1 1 d . . . . .
H03M H 0.147766 0.357281 0.836389 0.088 Uiso 1 1 calc R . . . .
C03N C 0.6364(6) 0.8551(8) 0.9913(3) 0.077(2) Uani 1 1 d . . . . .
C03O C 0.9763(6) 0.8007(6) 0.6226(3) 0.078(2) Uani 1 1 d . . . . .
H03O H 0.910342 0.806273 0.616913 0.094 Uiso 1 1 calc R . . . .
C03P C 0.9562(7) 0.6180(6) 0.5019(4) 0.082(2) Uani 1 1 d . . . . .
H03P H 0.998334 0.661329 0.479570 0.098 Uiso 1 1 calc R . . . .
C03Q C 0.2829(6) 0.3675(7) 0.8105(4) 0.085(3) Uani 1 1 d . . . . .
H03Q H 0.288095 0.426104 0.792718 0.102 Uiso 1 1 calc R . . . .
C03R C 0.8505(6) 0.5862(6) 0.4876(3) 0.073(2) Uani 1 1 d . . . . .
H03R H 0.820181 0.607424 0.455572 0.088 Uiso 1 1 calc R . . . .
C03S C 0.2659(7) 0.1990(7) 0.8579(4) 0.097(3) Uani 1 1 d . . . . .
H03S H 0.261044 0.139409 0.874463 0.117 Uiso 1 1 calc R . . . .
C03T C 1.0611(5) 0.4809(6) 0.6493(3) 0.070(2) Uani 1 1 d . . . . .
H03T H 1.116542 0.513646 0.630586 0.083 Uiso 1 1 calc R . . . .
C03U C 0.5512(7) 0.0603(6) 0.6733(3) 0.075(2) Uani 1 1 d . . . . .
H03U H 0.614470 0.069343 0.694537 0.090 Uiso 1 1 calc R . . . .
B03V B 0.3389(7) 0.6638(7) 0.5946(4) 0.064(2) Uani 1 1 d . . . . .
C03W C 1.0422(6) 0.8386(7) 0.5832(3) 0.075(2) Uani 1 1 d . . . . .
H03W H 1.021059 0.868852 0.552058 0.090 Uiso 1 1 calc R . . . .
C03X C 0.1890(7) 0.2389(8) 0.8587(4) 0.096(3) Uani 1 1 d . . . . .
H03X H 0.130408 0.206802 0.875095 0.115 Uiso 1 1 calc R . . . .
B03Y B 0.8084(7) 0.9088(7) 0.5174(4) 0.064(2) Uani 1 1 d . . . . .
B03Z B 0.8786(8) 0.1555(7) 0.8980(4) 0.073(3) Uani 1 1 d . . . . .
C040 C 0.6397(7) 0.9543(6) 0.9754(4) 0.094(3) Uani 1 1 d . . . . .
H04A H 0.593562 0.950039 0.941548 0.141 Uiso 1 1 calc GR . . . .
H04B H 0.708269 0.990331 0.968715 0.141 Uiso 1 1 calc GR . . . .
H04C H 0.619606 0.987803 1.005350 0.141 Uiso 1 1 calc GR . . . .
B041 B 1.3601(7) 0.8398(7) 0.9074(4) 0.071(2) Uani 1 1 d . . . . .
N042 N 1.2020(10) 0.9970(15) 0.7511(7) 0.223(9) Uani 1 1 d . . . . .
C043 C 1.2676(13) 0.9663(12) 0.7533(5) 0.135(5) Uani 1 1 d . . . . .
C044 C 1.3547(11) 0.9274(10) 0.7571(6) 0.151(5) Uani 1 1 d . . . . .
H04D H 1.357459 0.897369 0.721041 0.227 Uiso 1 1 calc GR . . . .
H04E H 1.346760 0.878965 0.785011 0.227 Uiso 1 1 calc GR . . . .
H04F H 1.417008 0.980402 0.767629 0.227 Uiso 1 1 calc GR . . . .
N045 N 0.9893(10) 1.1959(11) 0.6539(11) 0.284(13) Uani 1 1 d . . . . .
C046 C 1.0581(10) 1.0521(9) 0.6514(7) 0.184(8) Uani 1 1 d . . . . .
H04G H 1.093371 1.056454 0.618455 0.276 Uiso 1 1 calc GR . . . .
H04H H 1.002602 0.991405 0.648588 0.276 Uiso 1 1 calc GR . . . .
H04I H 1.105015 1.053805 0.684514 0.276 Uiso 1 1 calc GR . . . .
C047 C 1.0197(9) 1.1309(11) 0.6551(7) 0.152(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(5) . ?
Fe01 N00K 2.009(5) . ?
Fe01 N00N 1.882(6) . ?
Fe01 N00P 1.968(6) . ?
Fe01 N00S 2.029(6) . ?
Fe01 N00X 1.972(6) . ?
Fe02 N00L 2.007(6) . ?
Fe02 N00M 1.968(6) . ?
Fe02 N00U 1.899(6) . ?
Fe02 N00Y 1.999(6) . ?
Fe02 N00Z 1.939(6) . ?
Fe02 N012 1.905(5) . ?
Fe03 N00O 2.113(6) . ?
Fe03 N00Q 2.106(6) . ?
Fe03 N00W 2.153(6) . ?
Fe03 N011 2.133(6) . ?
Fe03 N013 2.259(6) . ?
Fe03 N014 2.320(7) . ?
F004 B03Y 1.419(10) . ?
F005 B03Y 1.369(10) . ?
F006 B03V 1.410(10) . ?
F007 B03V 1.381(10) . ?
F008 B03Y 1.393(10) . ?
F009 B03Z 1.396(10) . ?
F00A B03Y 1.373(10) . ?
F00B B03V 1.381(8) . ?
N00C C01C 1.372(8) . ?
N00C C01E 1.374(8) . ?
F00D B041 1.416(10) . ?
F00E B03Z 1.375(10) . ?
F00F B041 1.366(11) . ?
F00G B03Z 1.398(10) . ?
F00H B03Z 1.390(11) . ?
F00I B03V 1.375(10) . ?
F00J B041 1.349(11) . ?
N00K C019 1.353(8) . ?
N00K C01J 1.386(9) . ?
N00L N00W 1.362(8) . ?
N00L C01F 1.383(9) . ?
N00M C02L 1.380(9) . ?
N00M C02X 1.350(9) . ?
N00N C01B 1.410(9) . ?
N00N C01G 1.343(9) . ?
N00O C023 1.326(9) . ?
N00O C02E 1.355(10) . ?
N00P N00V 1.342(8) . ?
N00P C01A 1.344(8) . ?
N00Q C01Q 1.358(9) . ?
N00Q C032 1.379(10) . ?
N00R C01H 1.350(9) . ?
N00R C01K 1.364(9) . ?
N00S N011 1.372(8) . ?
N00S C01D 1.348(8) . ?
N00T N00Z 1.349(7) . ?
N00T C028 1.359(8) . ?
N00U C021 1.421(10) . ?
N00U C02R 1.319(9) . ?
N00V C01M 1.400(8) . ?
N00W C01W 1.370(8) . ?
N00X C01Y 1.357(8) . ?
N00X C02G 1.362(8) . ?
N00Y C02K 1.385(9) . ?
N00Y C034 1.352(8) . ?
N00Z C01X 1.376(9) . ?
N010 C018 1.348(8) . ?
N010 C026 1.372(9) . ?
N011 C02M 1.384(8) . ?
N012 C01S 1.305(9) . ?
N012 C02F 1.389(8) . ?
N013 C02V 1.371(8) . ?
N013 C03O 1.335(9) . ?
N014 C02Q 1.356(9) . ?
N014 C03G 1.349(9) . ?
N015 C01L 1.143(9) . ?
N016 C01T 1.333(9) . ?
N016 C03U 1.351(9) . ?
F017 B041 1.377(11) . ?
C018 C028 1.495(9) . ?
C018 C02S 1.385(9) . ?
C019 C01V 1.391(9) . ?
C01A C01B 1.460(11) . ?
C01A C01P 1.393(9) . ?
C01B C01N 1.362(9) . ?
C01C C01J 1.463(9) . ?
C01C C01R 1.369(9) . ?
C01D C01E 1.460(9) . ?
C01D C02B 1.368(9) . ?
C01E C01Z 1.366(9) . ?
C01F C024 1.370(10) . ?
C01F C02F 1.442(11) . ?
C01G C01U 1.382(9) . ?
C01G C01Y 1.460(10) . ?
C01H C01T 1.529(10) . ?
C01H C025 1.379(10) . ?
N01I C029 1.331(10) . ?
N01I C03Q 1.350(9) . ?
C01J C01O 1.404(10) . ?
C01K C01M 1.455(10) . ?
C01K C02I 1.375(9) . ?
C01L C03H 1.443(11) . ?
C01M C01P 1.364(9) . ?
C01N C02A 1.419(10) . ?
C01O C02P 1.382(9) . ?
C01Q C01W 1.463(11) . ?
C01Q C02U 1.407(10) . ?
C01R C022 1.394(9) . ?
C01S C02K 1.465(10) . ?
C01S C02T 1.416(10) . ?
C01T C020 1.399(10) . ?
C01U C02A 1.394(10) . ?
C01V C02P 1.388(10) . ?
C01W C024 1.371(10) . ?
C01X C021 1.428(11) . ?
C01X C031 1.408(10) . ?
C01Y C02J 1.400(10) . ?
C01Z C022 1.372(9) . ?
C020 C027 1.388(10) . ?
C021 C03B 1.368(10) . ?
C023 C02V 1.507(10) . ?
C023 C02Z 1.398(10) . ?
C025 C037 1.428(10) . ?
C026 C029 1.480(9) . ?
C026 C03F 1.374(9) . ?
C027 C03I 1.397(10) . ?
C028 C031 1.365(10) . ?
C029 C03S 1.395(11) . ?
C02B C02M 1.379(11) . ?
C02C C02H 1.380(11) . ?
C02C C02T 1.402(11) . ?
C02D C02G 1.423(10) . ?
C02D C02O 1.355(10) . ?
C02E C02M 1.503(11) . ?
C02E C030 1.390(10) . ?
C02F C02H 1.393(10) . ?
C02I C037 1.384(10) . ?
C02J C02O 1.365(10) . ?
C02K C02Y 1.371(11) . ?
C02L C02R 1.472(11) . ?
C02L C03J 1.387(11) . ?
C02N C02V 1.367(9) . ?
C02N C03D 1.399(10) . ?
C02Q C02W 1.399(11) . ?
C02Q C032 1.470(11) . ?
C02R C03T 1.386(10) . ?
C02S C035 1.377(10) . ?
C02U C039 1.374(11) . ?
C02W C03C 1.381(10) . ?
C02X C03R 1.346(10) . ?
C02Y C03L 1.419(11) . ?
C02Z C033 1.360(10) . ?
C030 C033 1.378(10) . ?
C032 C036 1.377(10) . ?
C034 C03A 1.392(11) . ?
C035 C03F 1.396(9) . ?
C036 C039 1.419(11) . ?
N038 C03N 1.103(11) . ?
C03A C03L 1.351(11) . ?
C03B C03K 1.390(12) . ?
C03C C03E 1.424(11) . ?
C03D C03W 1.375(9) . ?
C03E C03G 1.382(11) . ?
C03I C03U 1.388(11) . ?
C03J C03P 1.365(11) . ?
C03K C03T 1.430(12) . ?
C03M C03Q 1.369(12) . ?
C03M C03X 1.380(13) . ?
C03N C040 1.488(13) . ?
C03O C03W 1.408(10) . ?
C03P C03R 1.418(11) . ?
C03S C03X 1.373(11) . ?
N042 C043 1.137(19) . ?
C043 C044 1.489(19) . ?
N045 C047 1.148(17) . ?
C046 C047 1.408(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe01 N00K 80.4(2) . . ?
N00C Fe01 N00P 101.2(3) . . ?
N00C Fe01 N00S 79.6(2) . . ?
N00C Fe01 N00X 98.9(2) . . ?
N00K Fe01 N00S 160.0(2) . . ?
N00N Fe01 N00C 174.2(2) . . ?
N00N Fe01 N00K 94.0(2) . . ?
N00N Fe01 N00P 79.9(3) . . ?
N00N Fe01 N00S 106.0(2) . . ?
N00N Fe01 N00X 79.9(2) . . ?
N00P Fe01 N00K 88.1(2) . . ?
N00P Fe01 N00S 96.4(2) . . ?
N00P Fe01 N00X 159.8(2) . . ?
N00X Fe01 N00K 94.6(2) . . ?
N00X Fe01 N00S 87.9(2) . . ?
N00M Fe02 N00L 87.4(2) . . ?
N00M Fe02 N00Y 94.6(2) . . ?
N00U Fe02 N00L 104.5(3) . . ?
N00U Fe02 N00M 78.9(3) . . ?
N00U Fe02 N00Y 95.3(3) . . ?
N00U Fe02 N00Z 80.8(2) . . ?
N00U Fe02 N012 174.1(2) . . ?
N00Y Fe02 N00L 160.1(3) . . ?
N00Z Fe02 N00L 96.3(2) . . ?
N00Z Fe02 N00M 159.7(3) . . ?
N00Z Fe02 N00Y 88.7(2) . . ?
N012 Fe02 N00L 81.2(2) . . ?
N012 Fe02 N00M 100.3(2) . . ?
N012 Fe02 N00Y 78.9(2) . . ?
N012 Fe02 N00Z 100.0(2) . . ?
N00O Fe03 N00W 124.4(2) . . ?
N00O Fe03 N011 78.2(2) . . ?
N00O Fe03 N013 71.9(2) . . ?
N00O Fe03 N014 85.0(2) . . ?
N00Q Fe03 N00O 150.1(3) . . ?
N00Q Fe03 N00W 77.6(2) . . ?
N00Q Fe03 N011 120.2(2) . . ?
N00Q Fe03 N013 89.0(2) . . ?
N00Q Fe03 N014 72.3(2) . . ?
N00W Fe03 N013 91.5(2) . . ?
N00W Fe03 N014 149.6(2) . . ?
N011 Fe03 N00W 101.8(2) . . ?
N011 Fe03 N013 149.7(2) . . ?
N011 Fe03 N014 90.8(2) . . ?
N013 Fe03 N014 91.0(2) . . ?
C01C N00C Fe01 120.3(4) . . ?
C01C N00C C01E 119.0(6) . . ?
C01E N00C Fe01 120.7(4) . . ?
C019 N00K Fe01 127.0(5) . . ?
C019 N00K C01J 119.0(5) . . ?
C01J N00K Fe01 113.8(4) . . ?
N00W N00L Fe02 137.5(5) . . ?
N00W N00L C01F 107.7(6) . . ?
C01F N00L Fe02 113.1(5) . . ?
C02L N00M Fe02 116.4(5) . . ?
C02X N00M Fe02 127.9(5) . . ?
C02X N00M C02L 115.3(6) . . ?
C01B N00N Fe01 119.1(5) . . ?
C01G N00N Fe01 120.3(5) . . ?
C01G N00N C01B 119.9(6) . . ?
C023 N00O Fe03 122.6(5) . . ?
C023 N00O C02E 118.9(6) . . ?
C02E N00O Fe03 116.3(5) . . ?
N00V N00P Fe01 138.4(5) . . ?
N00V N00P C01A 104.4(6) . . ?
C01A N00P Fe01 116.6(5) . . ?
C01Q N00Q Fe03 116.2(5) . . ?
C01Q N00Q C032 119.6(7) . . ?
C032 N00Q Fe03 121.6(5) . . ?
C01H N00R C01K 117.0(6) . . ?
N011 N00S Fe01 138.5(4) . . ?
C01D N00S Fe01 113.1(4) . . ?
C01D N00S N011 106.6(5) . . ?
N00Z N00T C028 112.2(6) . . ?
C021 N00U Fe02 116.3(5) . . ?
C02R N00U Fe02 121.4(5) . . ?
C02R N00U C021 121.1(6) . . ?
N00P N00V C01M 112.1(5) . . ?
N00L N00W Fe03 140.8(5) . . ?
N00L N00W C01W 106.4(6) . . ?
C01W N00W Fe03 112.6(5) . . ?
C01Y N00X Fe01 115.3(5) . . ?
C01Y N00X C02G 118.4(6) . . ?
C02G N00X Fe01 126.1(5) . . ?
C02K N00Y Fe02 114.9(4) . . ?
C034 N00Y Fe02 128.0(5) . . ?
C034 N00Y C02K 116.9(6) . . ?
N00T N00Z Fe02 138.4(5) . . ?
N00T N00Z C01X 104.3(6) . . ?
C01X N00Z Fe02 117.0(5) . . ?
C018 N010 C026 117.8(6) . . ?
N00S N011 Fe03 139.4(4) . . ?
N00S N011 C02M 105.8(6) . . ?
C02M N011 Fe03 113.4(5) . . ?
C01S N012 Fe02 121.5(5) . . ?
C01S N012 C02F 120.8(6) . . ?
C02F N012 Fe02 117.3(5) . . ?
C02V N013 Fe03 117.2(5) . . ?
C03O N013 Fe03 127.1(5) . . ?
C03O N013 C02V 115.7(6) . . ?
C02Q N014 Fe03 115.3(5) . . ?
C03G N014 Fe03 128.8(5) . . ?
C03G N014 C02Q 115.5(7) . . ?
C01T N016 C03U 117.3(7) . . ?
N010 C018 C028 115.5(6) . . ?
N010 C018 C02S 124.4(6) . . ?
C02S C018 C028 120.1(6) . . ?
N00K C019 C01V 121.1(7) . . ?
N00P C01A C01B 113.6(6) . . ?
N00P C01A C01P 112.1(6) . . ?
C01P C01A C01B 134.4(6) . . ?
N00N C01B C01A 109.7(6) . . ?
C01N C01B N00N 120.5(7) . . ?
C01N C01B C01A 129.3(7) . . ?
N00C C01C C01J 111.0(6) . . ?
C01R C01C N00C 120.9(6) . . ?
C01R C01C C01J 128.0(6) . . ?
N00S C01D C01E 115.4(6) . . ?
N00S C01D C02B 113.7(6) . . ?
C02B C01D C01E 130.9(6) . . ?
N00C C01E C01D 109.7(6) . . ?
C01Z C01E N00C 121.6(6) . . ?
C01Z C01E C01D 128.7(6) . . ?
N00L C01F C02F 113.7(6) . . ?
C024 C01F N00L 109.8(7) . . ?
C024 C01F C02F 136.5(7) . . ?
N00N C01G C01U 121.6(7) . . ?
N00N C01G C01Y 111.0(6) . . ?
C01U C01G C01Y 127.1(7) . . ?
N00R C01H C01T 115.4(7) . . ?
N00R C01H C025 124.0(7) . . ?
C025 C01H C01T 120.5(7) . . ?
C029 N01I C03Q 118.4(7) . . ?
N00K C01J C01C 114.0(6) . . ?
N00K C01J C01O 121.2(6) . . ?
C01O C01J C01C 124.8(7) . . ?
N00R C01K C01M 116.7(6) . . ?
N00R C01K C02I 123.8(7) . . ?
C02I C01K C01M 119.4(6) . . ?
N015 C01L C03H 178.0(9) . . ?
N00V C01M C01K 121.6(6) . . ?
C01P C01M N00V 105.5(6) . . ?
C01P C01M C01K 132.8(7) . . ?
C01B C01N C02A 118.8(7) . . ?
C02P C01O C01J 118.8(7) . . ?
C01M C01P C01A 105.9(6) . . ?
N00Q C01Q C01W 113.7(7) . . ?
N00Q C01Q C02U 121.1(8) . . ?
C02U C01Q C01W 125.2(8) . . ?
C01C C01R C022 119.1(6) . . ?
N012 C01S C02K 112.3(6) . . ?
N012 C01S C02T 123.0(7) . . ?
C02T C01S C02K 124.5(7) . . ?
N016 C01T C01H 115.7(7) . . ?
N016 C01T C020 123.6(7) . . ?
C020 C01T C01H 120.7(7) . . ?
C01G C01U C02A 119.0(7) . . ?
C02P C01V C019 120.2(7) . . ?
N00W C01W C01Q 117.9(7) . . ?
N00W C01W C024 111.2(7) . . ?
C024 C01W C01Q 130.8(7) . . ?
N00Z C01X C021 112.3(7) . . ?
N00Z C01X C031 110.4(7) . . ?
C031 C01X C021 137.3(8) . . ?
N00X C01Y C01G 112.9(6) . . ?
N00X C01Y C02J 121.0(7) . . ?
C02J C01Y C01G 126.1(7) . . ?
C01E C01Z C022 119.1(6) . . ?
C027 C020 C01T 118.6(7) . . ?
N00U C021 C01X 112.2(6) . . ?
C03B C021 N00U 118.6(7) . . ?
C03B C021 C01X 129.2(9) . . ?
C01Z C022 C01R 120.4(6) . . ?
N00O C023 C02V 113.9(6) . . ?
N00O C023 C02Z 122.3(7) . . ?
C02Z C023 C02V 123.7(6) . . ?
C01F C024 C01W 104.7(6) . . ?
C01H C025 C037 117.1(7) . . ?
N010 C026 C029 116.8(6) . . ?
N010 C026 C03F 121.0(6) . . ?
C03F C026 C029 122.2(7) . . ?
C020 C027 C03I 118.5(7) . . ?
N00T C028 C018 121.2(6) . . ?
N00T C028 C031 107.8(6) . . ?
C031 C028 C018 131.0(6) . . ?
N01I C029 C026 116.9(7) . . ?
N01I C029 C03S 120.6(7) . . ?
C03S C029 C026 122.4(8) . . ?
C01U C02A C01N 119.9(7) . . ?
C01D C02B C02M 102.0(6) . . ?
C02H C02C C02T 121.4(8) . . ?
C02O C02D C02G 120.5(7) . . ?
N00O C02E C02M 113.4(6) . . ?
N00O C02E C030 120.9(7) . . ?
C030 C02E C02M 125.7(7) . . ?
N012 C02F C01F 113.0(6) . . ?
N012 C02F C02H 119.1(7) . . ?
C02H C02F C01F 127.9(7) . . ?
N00X C02G C02D 120.5(7) . . ?
C02C C02H C02F 119.4(7) . . ?
C01K C02I C037 118.2(7) . . ?
C02O C02J C01Y 121.0(7) . . ?
N00Y C02K C01S 111.9(6) . . ?
C02Y C02K N00Y 122.7(7) . . ?
C02Y C02K C01S 125.4(7) . . ?
N00M C02L C02R 111.0(6) . . ?
N00M C02L C03J 123.1(8) . . ?
C03J C02L C02R 125.9(7) . . ?
N011 C02M C02E 116.0(7) . . ?
C02B C02M N011 111.9(7) . . ?
C02B C02M C02E 132.1(7) . . ?
C02V C02N C03D 118.7(6) . . ?
C02D C02O C02J 118.5(8) . . ?
C01O C02P C01V 119.6(7) . . ?
N014 C02Q C02W 121.6(8) . . ?
N014 C02Q C032 114.7(7) . . ?
C02W C02Q C032 123.6(7) . . ?
N00U C02R C02L 111.3(6) . . ?
N00U C02R C03T 122.6(7) . . ?
C03T C02R C02L 126.0(6) . . ?
C035 C02S C018 116.7(6) . . ?
C02C C02T C01S 115.7(8) . . ?
C039 C02U C01Q 119.4(8) . . ?
N013 C02V C023 112.3(6) . . ?
C02N C02V N013 124.2(7) . . ?
C02N C02V C023 123.4(6) . . ?
C03C C02W C02Q 122.0(7) . . ?
C03R C02X N00M 125.6(8) . . ?
C02K C02Y C03L 119.3(8) . . ?
C033 C02Z C023 119.0(7) . . ?
C033 C030 C02E 119.6(8) . . ?
C028 C031 C01X 105.2(6) . . ?
N00Q C032 C02Q 113.9(6) . . ?
C036 C032 N00Q 121.2(8) . . ?
C036 C032 C02Q 124.9(8) . . ?
C02Z C033 C030 119.3(7) . . ?
N00Y C034 C03A 121.9(7) . . ?
C02S C035 C03F 120.5(7) . . ?
C032 C036 C039 119.0(8) . . ?
C02I C037 C025 119.7(7) . . ?
C02U C039 C036 119.6(7) . . ?
C03L C03A C034 121.7(7) . . ?
C021 C03B C03K 120.6(9) . . ?
C02W C03C C03E 117.2(8) . . ?
C03W C03D C02N 118.7(6) . . ?
C03G C03E C03C 116.4(8) . . ?
C026 C03F C035 119.5(7) . . ?
N014 C03G C03E 127.3(7) . . ?
C03U C03I C027 118.7(7) . . ?
C03P C03J C02L 118.8(8) . . ?
C03B C03K C03T 119.8(8) . . ?
C03A C03L C02Y 117.5(8) . . ?
C03Q C03M C03X 117.8(7) . . ?
N038 C03N C040 179.0(10) . . ?
N013 C03O C03W 124.0(7) . . ?
C03J C03P C03R 119.4(8) . . ?
N01I C03Q C03M 123.8(8) . . ?
C02X C03R C03P 117.8(8) . . ?
C03X C03S C029 120.4(9) . . ?
C02R C03T C03K 117.3(7) . . ?
N016 C03U C03I 123.2(8) . . ?
F007 B03V F006 110.5(7) . . ?
F00B B03V F006 110.9(7) . . ?
F00B B03V F007 109.4(6) . . ?
F00I B03V F006 105.8(6) . . ?
F00I B03V F007 110.8(7) . . ?
F00I B03V F00B 109.4(7) . . ?
C03D C03W C03O 118.5(7) . . ?
C03S C03X C03M 118.9(9) . . ?
F005 B03Y F004 107.9(7) . . ?
F005 B03Y F008 108.8(7) . . ?
F005 B03Y F00A 111.9(7) . . ?
F008 B03Y F004 108.2(6) . . ?
F00A B03Y F004 109.2(7) . . ?
F00A B03Y F008 110.7(7) . . ?
F009 B03Z F00G 108.1(8) . . ?
F00E B03Z F009 108.0(7) . . ?
F00E B03Z F00G 111.8(8) . . ?
F00E B03Z F00H 109.7(8) . . ?
F00H B03Z F009 110.4(8) . . ?
F00H B03Z F00G 108.8(7) . . ?
F00F B041 F00D 110.2(8) . . ?
F00F B041 F017 110.4(8) . . ?
F00J B041 F00D 110.6(7) . . ?
F00J B041 F00F 111.1(7) . . ?
F00J B041 F017 108.0(8) . . ?
F017 B041 F00D 106.4(7) . . ?
N042 C043 C044 178.9(18) . . ?
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_1_5mj_400ps
_database_code_depnum_ccdc_archive 'CCDC 1942294'
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.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_400ps 
;
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_1_5mj_400ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.357 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: FCF-based   Twin Law ( 0 1 2)[ 2 5 3] Est.d BASF       0.95 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: Hirshfeld Test Diff for    C01X     --C031     .        8.5 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT026_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        45% Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT084_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.29 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_400ps_2 
;
PROBLEM: Hirshfeld Test Diff for    C02F     --C02H     .        5.7 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: Large Hirshfeld Difference C01W     --C024     .       0.17 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C043 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.163 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01084 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT364_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: Short  C(sp3)-C(sp)  Bond  C046     - C047     .       1.35 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT369_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C023     - C02V     .       1.53 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT413_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: Short Inter XH3 .. XHn     H025     ..H04G     .       2.12 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    436.588 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT918_TR_2017_Fe3_390nm_1_5mj_400ps 
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          5 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 04:37 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  0.3567
_diffrn_reflns_av_unetI/netI     0.7828
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.844
_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       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            143648
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_min         1.806
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.906
_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     0.830
_diffrn_source                   'undulator radiation'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7936
_reflns_number_total             17694
_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         1.135
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.0195(14)
_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   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3165
_refine_ls_R_factor_gt           0.0959
_refine_ls_restrained_S_all      0.947
_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)+(0.1766P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2919
_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 0.66574(7) 0.58173(7) 0.85161(4) 0.0522(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75275(7) 0.42057(7) 0.62462(4) 0.0550(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90276(7) 0.69634(7) 0.73375(4) 0.0489(3) Uani 0.9 1 d . . P . .
F004 F 0.8664(3) 0.9520(3) 0.56824(16) 0.0713(11) Uani 1 1 d . . . . .
F005 F 0.8320(3) 0.9745(3) 0.47740(16) 0.0724(11) Uani 1 1 d . . . . .
F006 F 0.3850(3) 0.7318(3) 0.63914(19) 0.0819(13) Uani 1 1 d . . . . .
F007 F 0.2785(4) 0.6995(4) 0.55771(17) 0.0841(14) Uani 1 1 d . . . . .
F008 F 0.7073(3) 0.8891(3) 0.52404(19) 0.0830(13) Uani 1 1 d . . . . .
F009 F 0.8324(4) 0.1068(4) 0.8474(2) 0.0958(15) Uani 1 1 d . . . . .
F00A F 0.8308(4) 0.8259(3) 0.5037(2) 0.0903(14) Uani 1 1 d . . . . .
F00B F 0.4103(3) 0.6404(4) 0.56705(19) 0.0909(15) Uani 1 1 d . . . . .
N00C N 0.6633(4) 0.4674(4) 0.8886(2) 0.0519(13) Uani 1 1 d . . . . .
F00D F 1.4251(4) 0.8235(4) 0.8705(2) 0.0970(16) Uani 1 1 d . . . . .
F00E F 0.9446(4) 0.1092(4) 0.9208(2) 0.1017(17) Uani 1 1 d . . . . .
F00F F 1.2708(3) 0.7659(3) 0.8999(2) 0.0959(15) Uani 1 1 d . . . . .
F00G F 0.8048(4) 0.1535(4) 0.9319(2) 0.0968(15) Uani 1 1 d . . . . .
F00H F 0.9296(4) 0.2511(3) 0.8906(2) 0.0936(14) Uani 1 1 d . . . . .
F00I F 0.2822(3) 0.5824(4) 0.6171(2) 0.0926(14) Uani 1 1 d . . . . .
F00J F 1.3455(4) 0.9266(3) 0.9009(2) 0.0902(14) Uani 1 1 d . . . . .
N00K N 0.5417(4) 0.5642(4) 0.8894(2) 0.0575(14) Uani 1 1 d . . . . .
N00L N 0.7236(4) 0.5424(4) 0.6456(2) 0.0569(14) Uani 1 1 d . . . . .
N00M N 0.8298(4) 0.4930(4) 0.5676(2) 0.0594(14) Uani 1 1 d . . . . .
N00N N 0.6592(4) 0.6975(4) 0.8190(2) 0.0553(14) Uani 1 1 d . . . . .
N00O N 1.0317(4) 0.6501(4) 0.7465(2) 0.0622(15) Uani 1 1 d . . . . .
N00P N 0.5777(4) 0.5275(4) 0.7830(2) 0.0579(14) Uani 1 1 d . . . . .
N00Q N 0.8359(4) 0.8075(4) 0.7231(3) 0.0638(15) Uani 1 1 d . . . . .
N00R N 0.4365(4) 0.2842(4) 0.6757(2) 0.0515(13) Uani 1 1 d . . . . .
N00S N 0.7893(4) 0.5571(4) 0.8281(2) 0.0550(13) Uani 1 1 d . . . . .
N00T N 0.6428(4) 0.3149(4) 0.7195(2) 0.0568(14) Uani 1 1 d . . . . .
H00T H 0.581216 0.314208 0.707647 0.068 Uiso 1 1 calc R . . . .
N00U N 0.8850(4) 0.4379(4) 0.6572(2) 0.0580(14) Uani 1 1 d . . . . .
N00V N 0.5261(4) 0.4390(4) 0.7579(2) 0.0522(13) Uani 1 1 d . . . . .
H00V H 0.533234 0.384204 0.769435 0.063 Uiso 1 1 calc R . . . .
N00W N 0.7770(4) 0.6309(4) 0.6721(2) 0.0624(15) Uani 1 1 d . . . . .
N00X N 0.7543(4) 0.6778(4) 0.9083(2) 0.0582(14) Uani 1 1 d . . . . .
N00Y N 0.7337(4) 0.2900(4) 0.5887(2) 0.0563(14) Uani 1 1 d . . . . .
N00Z N 0.7252(4) 0.3588(4) 0.6941(2) 0.0566(14) Uani 1 1 d . . . . .
N010 N 0.5126(4) 0.2548(4) 0.8031(2) 0.0568(14) Uani 1 1 d . . . . .
N011 N 0.8707(4) 0.6035(4) 0.8007(2) 0.0554(13) Uani 1 1 d . . . . .
N012 N 0.6204(4) 0.3933(4) 0.5877(2) 0.0506(12) Uani 1 1 d . . . . .
N013 N 1.0016(4) 0.7584(4) 0.6675(2) 0.0640(16) Uani 1 1 d . . . . .
N014 N 0.9936(5) 0.8257(4) 0.7955(3) 0.0656(16) Uani 1 1 d . . . . .
N015 N 1.1161(5) 0.4898(5) 0.9599(3) 0.0684(16) Uani 1 1 d . . . . .
N016 N 0.5074(5) 0.1315(5) 0.6754(3) 0.0685(16) Uani 1 1 d . . . . .
F017 F 1.4071(4) 0.8408(4) 0.9603(2) 0.1047(17) Uani 1 1 d . . . . .
C018 C 0.5920(5) 0.2197(5) 0.8004(2) 0.0502(15) Uani 1 1 d . . . . .
C019 C 0.4837(5) 0.6231(5) 0.8883(3) 0.0589(17) Uani 1 1 d . . . . .
H019 H 0.505333 0.683675 0.871978 0.071 Uiso 1 1 calc R . . . .
C01A C 0.5433(5) 0.5893(5) 0.7519(2) 0.0513(16) Uani 1 1 d . . . . .
C01B C 0.5902(5) 0.6902(5) 0.7721(3) 0.0527(16) Uani 1 1 d . . . . .
C01C C 0.5856(5) 0.4251(5) 0.9178(3) 0.0539(16) Uani 1 1 d . . . . .
C01D C 0.8174(5) 0.4887(5) 0.8562(3) 0.0557(16) Uani 1 1 d . . . . .
C01E C 0.7407(5) 0.4297(5) 0.8883(3) 0.0524(16) Uani 1 1 d . . . . .
C01F C 0.6386(5) 0.5525(5) 0.6167(3) 0.0556(17) Uani 1 1 d . . . . .
C01G C 0.7086(5) 0.7841(5) 0.8458(3) 0.0543(16) Uani 1 1 d . . . . .
C01H C 0.3772(5) 0.2027(5) 0.6467(3) 0.0537(16) Uani 1 1 d . . . . .
N01I N 0.3592(5) 0.3292(5) 0.8096(2) 0.0706(17) Uani 1 1 d . . . . .
C01J C 0.5130(5) 0.4813(5) 0.9159(3) 0.0561(17) Uani 1 1 d . . . . .
C01K C 0.3992(5) 0.3603(5) 0.6793(3) 0.0513(15) Uani 1 1 d . . . . .
C01L C 1.1024(5) 0.5624(6) 0.9636(3) 0.0612(18) Uani 1 1 d . . . . .
C01M C 0.4613(5) 0.4450(5) 0.7120(3) 0.0517(15) Uani 1 1 d . . . . .
C01N C 0.5701(5) 0.7732(5) 0.7536(3) 0.0577(17) Uani 1 1 d . . . . .
H01N H 0.521879 0.769485 0.722416 0.069 Uiso 1 1 calc R . . . .
C01O C 0.4229(5) 0.4507(5) 0.9397(3) 0.0582(17) Uani 1 1 d . . . . .
H01O H 0.404079 0.391081 0.957141 0.070 Uiso 1 1 calc R . . . .
C01P C 0.4712(5) 0.5421(5) 0.7081(3) 0.0515(15) Uani 1 1 d . . . . .
H01P H 0.436382 0.570616 0.681331 0.062 Uiso 1 1 calc R . . . .
C01Q C 0.7622(6) 0.7939(5) 0.6796(3) 0.0626(18) Uani 1 1 d . . . . .
C01R C 0.5804(5) 0.3412(5) 0.9457(3) 0.0553(16) Uani 1 1 d . . . . .
H01R H 0.525302 0.311478 0.965347 0.066 Uiso 1 1 calc R . . . .
C01S C 0.5750(5) 0.3087(5) 0.5601(3) 0.0577(17) Uani 1 1 d . . . . .
C01T C 0.4215(5) 0.1198(5) 0.6431(3) 0.0569(17) Uani 1 1 d . . . . .
C01U C 0.6904(5) 0.8674(5) 0.8275(3) 0.0581(17) Uani 1 1 d . . . . .
H01U H 0.724910 0.928225 0.846473 0.070 Uiso 1 1 calc R . . . .
C01V C 0.3922(5) 0.5972(5) 0.9107(3) 0.0617(18) Uani 1 1 d . . . . .
H01V H 0.351163 0.638661 0.907902 0.074 Uiso 1 1 calc R . . . .
C01W C 0.7238(5) 0.6932(5) 0.6571(3) 0.0544(17) Uani 1 1 d . . . . .
C01X C 0.8027(5) 0.3441(6) 0.7264(3) 0.0647(19) Uani 1 1 d . . . . .
C01Y C 0.7697(5) 0.7720(5) 0.8958(3) 0.0517(16) Uani 1 1 d . . . . .
C01Z C 0.7415(5) 0.3486(5) 0.9157(2) 0.0534(16) Uani 1 1 d . . . . .
H01Z H 0.796991 0.324001 0.915827 0.064 Uiso 1 1 calc R . . . .
C020 C 0.3725(5) 0.0358(5) 0.6084(3) 0.0629(18) Uani 1 1 d . . . . .
H020 H 0.311478 0.030258 0.585691 0.075 Uiso 1 1 calc R . . . .
C021 C 0.8985(5) 0.3887(5) 0.7055(3) 0.0616(18) Uani 1 1 d . . . . .
C022 C 0.6602(5) 0.3028(5) 0.9433(3) 0.0549(16) Uani 1 1 d . . . . .
H022 H 0.658640 0.244575 0.960779 0.066 Uiso 1 1 calc R . . . .
C023 C 1.1137(5) 0.6907(5) 0.7215(3) 0.0567(17) Uani 1 1 d . . . . .
C024 C 0.6357(5) 0.6459(5) 0.6232(3) 0.0538(16) Uani 1 1 d . . . . .
H024 H 0.585012 0.672101 0.607939 0.065 Uiso 1 1 calc R . . . .
C025 C 0.2811(5) 0.1929(5) 0.6214(3) 0.0619(18) Uani 1 1 d . . . . .
H025 H 0.241474 0.133748 0.602142 0.074 Uiso 1 1 calc R . . . .
C026 C 0.4373(5) 0.2068(5) 0.8312(3) 0.0573(17) Uani 1 1 d . . . . .
C027 C 0.4155(5) -0.0387(5) 0.6082(3) 0.0618(18) Uani 1 1 d . . . . .
H027 H 0.384241 -0.096536 0.585639 0.074 Uiso 1 1 calc R . . . .
C028 C 0.6686(5) 0.2720(5) 0.7656(3) 0.0553(16) Uani 1 1 d . . . . .
C029 C 0.3500(5) 0.2442(6) 0.8332(3) 0.0612(18) Uani 1 1 d . . . . .
C02A C 0.6221(5) 0.8618(5) 0.7815(3) 0.0580(17) Uani 1 1 d . . . . .
H02A H 0.610339 0.919187 0.768780 0.070 Uiso 1 1 calc R . . . .
C02B C 0.9111(5) 0.4863(5) 0.8498(3) 0.0531(15) Uani 1 1 d . . . . .
H02B H 0.945498 0.444389 0.865658 0.064 Uiso 1 1 calc R . . . .
C02C C 0.4293(6) 0.3559(6) 0.5329(3) 0.0660(19) Uani 1 1 d . . . . .
H02C H 0.362878 0.342197 0.514734 0.079 Uiso 1 1 calc R . . . .
C02D C 0.8762(5) 0.7366(5) 0.9903(3) 0.0595(17) Uani 1 1 d . . . . .
H02D H 0.911586 0.722596 1.022875 0.071 Uiso 1 1 calc R . . . .
C02E C 1.0390(5) 0.5969(5) 0.7912(3) 0.0547(16) Uani 1 1 d . . . . .
C02F C 0.5765(5) 0.4658(5) 0.5875(3) 0.0573(17) Uani 1 1 d . . . . .
C02G C 0.8056(5) 0.6608(5) 0.9555(3) 0.0602(18) Uani 1 1 d . . . . .
H02G H 0.793933 0.595860 0.965692 0.072 Uiso 1 1 calc R . . . .
C02H C 0.4774(5) 0.4458(6) 0.5592(3) 0.0652(19) Uani 1 1 d . . . . .
H02H H 0.444665 0.494277 0.558498 0.078 Uiso 1 1 calc R . . . .
C02I C 0.3052(5) 0.3567(5) 0.6542(3) 0.0599(17) Uani 1 1 d . . . . .
H02I H 0.282235 0.411667 0.656906 0.072 Uiso 1 1 calc R . . . .
C02J C 0.8398(5) 0.8490(5) 0.9285(3) 0.0552(16) Uani 1 1 d . . . . .
H02J H 0.851165 0.913772 0.918165 0.066 Uiso 1 1 calc R . . . .
C02K C 0.6390(5) 0.2458(5) 0.5613(3) 0.0569(17) Uani 1 1 d . . . . .
C02L C 0.9336(5) 0.5223(5) 0.5815(3) 0.0605(18) Uani 1 1 d . . . . .
C02M C 0.9445(5) 0.5593(5) 0.8146(3) 0.0579(17) Uani 1 1 d . . . . .
C02N C 1.1641(6) 0.7839(5) 0.6365(3) 0.0629(18) Uani 1 1 d . . . . .
H02N H 1.229204 0.776379 0.642678 0.075 Uiso 1 1 calc R . . . .
C02O C 0.8918(5) 0.8292(5) 0.9759(3) 0.0634(18) Uani 1 1 d . . . . .
H02O H 0.938806 0.880740 0.998477 0.076 Uiso 1 1 calc R . . . .
C02P C 0.3613(5) 0.5111(5) 0.9369(3) 0.0595(17) Uani 1 1 d . . . . .
H02P H 0.299773 0.493429 0.952679 0.071 Uiso 1 1 calc R . . . .
C02Q C 0.9599(5) 0.9036(5) 0.7935(3) 0.0595(18) Uani 1 1 d . . . . .
C02R C 0.9646(5) 0.4802(5) 0.6323(3) 0.0615(18) Uani 1 1 d . . . . .
C02S C 0.6022(5) 0.1413(5) 0.8275(3) 0.0597(17) Uani 1 1 d . . . . .
H02S H 0.659955 0.120714 0.825898 0.072 Uiso 1 1 calc R . . . .
C02T C 0.4776(6) 0.2852(6) 0.5329(3) 0.0679(19) Uani 1 1 d . . . . .
H02T H 0.445212 0.223043 0.514955 0.082 Uiso 1 1 calc R . . . .
C02U C 0.7308(6) 0.8684(5) 0.6599(3) 0.0617(18) Uani 1 1 d . . . . .
H02U H 0.677567 0.856521 0.630554 0.074 Uiso 1 1 calc R . . . .
C02V C 1.0943(5) 0.7484(5) 0.6722(3) 0.0625(18) Uani 1 1 d . . . . .
C02W C 0.9961(5) 0.9807(5) 0.8324(3) 0.0649(19) Uani 1 1 d . . . . .
H02W H 0.970489 1.034175 0.829776 0.078 Uiso 1 1 calc R . . . .
C02X C 0.7931(6) 0.5246(5) 0.5208(3) 0.0669(19) Uani 1 1 d . . . . .
H02X H 0.722356 0.502744 0.510749 0.080 Uiso 1 1 calc R . . . .
C02Y C 0.6101(6) 0.1504(6) 0.5390(3) 0.068(2) Uani 1 1 d . . . . .
H02Y H 0.543247 0.120226 0.522162 0.082 Uiso 1 1 calc R . . . .
C02Z C 1.2069(5) 0.6789(6) 0.7393(3) 0.0663(19) Uani 1 1 d . . . . .
H02Z H 1.264074 0.707928 0.721010 0.080 Uiso 1 1 calc R . . . .
C030 C 1.1301(5) 0.5826(5) 0.8115(3) 0.0603(18) Uani 1 1 d . . . . .
H030 H 1.135030 0.545821 0.842821 0.072 Uiso 1 1 calc R . . . .
C031 C 0.7707(5) 0.2884(5) 0.7712(3) 0.0558(17) Uani 1 1 d . . . . .
H031 H 0.810533 0.266997 0.799074 0.067 Uiso 1 1 calc R . . . .
C032 C 0.8817(5) 0.8998(5) 0.7469(3) 0.0591(17) Uani 1 1 d . . . . .
C033 C 1.2138(6) 0.6246(6) 0.7839(3) 0.0655(19) Uani 1 1 d . . . . .
H033 H 1.276402 0.615151 0.796307 0.079 Uiso 1 1 calc R . . . .
C034 C 0.8020(5) 0.2400(5) 0.5903(3) 0.0597(17) Uani 1 1 d . . . . .
H034 H 0.868566 0.270056 0.607598 0.072 Uiso 1 1 calc R . . . .
C035 C 0.5250(5) 0.0922(5) 0.8579(3) 0.0638(18) Uani 1 1 d . . . . .
H035 H 0.529443 0.037397 0.877376 0.077 Uiso 1 1 calc R . . . .
C036 C 0.8515(6) 0.9767(6) 0.7294(3) 0.069(2) Uani 1 1 d . . . . .
H036 H 0.880041 1.038699 0.748220 0.083 Uiso 1 1 calc R . . . .
C037 C 0.2435(5) 0.2714(5) 0.6247(3) 0.0626(18) Uani 1 1 d . . . . .
H037 H 0.178204 0.267226 0.607554 0.075 Uiso 1 1 calc R . . . .
N038 N 0.6356(5) 0.7820(6) 1.0032(3) 0.087(2) Uani 1 1 d . . . . .
C039 C 0.7777(6) 0.9633(6) 0.6834(3) 0.070(2) Uani 1 1 d . . . . .
H039 H 0.760121 1.016667 0.668479 0.084 Uiso 1 1 calc R . . . .
C03A C 0.7761(7) 0.1460(6) 0.5670(3) 0.072(2) Uani 1 1 d . . . . .
H03A H 0.825330 0.113116 0.568497 0.086 Uiso 1 1 calc R . . . .
C03B C 0.9932(6) 0.3852(6) 0.7243(3) 0.073(2) Uani 1 1 d . . . . .
H03B H 1.003028 0.351472 0.756360 0.088 Uiso 1 1 calc R . . . .
C03C C 1.0688(6) 0.9806(6) 0.8749(3) 0.073(2) Uani 1 1 d . . . . .
H03C H 1.094280 1.034170 0.901220 0.088 Uiso 1 1 calc R . . . .
C03D C 1.1376(5) 0.8309(6) 0.5910(3) 0.0646(19) Uani 1 1 d . . . . .
H03D H 1.184228 0.855915 0.565398 0.078 Uiso 1 1 calc R . . . .
C03E C 1.1055(6) 0.8996(6) 0.8791(3) 0.071(2) Uani 1 1 d . . . . .
H03E H 1.154384 0.895566 0.908298 0.085 Uiso 1 1 calc R . . . .
C03F C 0.4421(6) 0.1244(5) 0.8592(3) 0.0633(18) Uani 1 1 d . . . . .
H03F H 0.388479 0.090814 0.878902 0.076 Uiso 1 1 calc R . . . .
C03G C 1.0651(5) 0.8269(6) 0.8376(3) 0.0651(19) Uani 1 1 d . . . . .
H03G H 1.090001 0.772887 0.838850 0.078 Uiso 1 1 calc R . . . .
C03H C 1.0832(6) 0.6561(6) 0.9649(3) 0.071(2) Uani 1 1 d . . . . .
H03H H 1.023479 0.652358 0.939037 0.107 Uiso 1 1 calc GR . . . .
H03N H 1.141317 0.706096 0.954110 0.107 Uiso 1 1 calc GR . . . .
H03V H 1.071813 0.672447 1.002455 0.107 Uiso 1 1 calc GR . . . .
C03I C 0.5066(6) -0.0265(5) 0.6422(3) 0.070(2) Uani 1 1 d . . . . .
H03I H 0.537719 -0.076304 0.643362 0.084 Uiso 1 1 calc R . . . .
C03J C 0.9961(6) 0.5843(6) 0.5488(3) 0.074(2) Uani 1 1 d . . . . .
H03J H 1.066937 0.604349 0.558432 0.088 Uiso 1 1 calc R . . . .
C03K C 1.0735(6) 0.4303(6) 0.6968(3) 0.074(2) Uani 1 1 d . . . . .
H03K H 1.138620 0.427836 0.710245 0.089 Uiso 1 1 calc R . . . .
C03L C 0.6807(7) 0.0999(6) 0.5419(3) 0.074(2) Uani 1 1 d . . . . .
H03L H 0.663056 0.035184 0.526814 0.089 Uiso 1 1 calc R . . . .
C03M C 0.1978(6) 0.3260(6) 0.8352(3) 0.070(2) Uani 1 1 d . . . . .
H03M H 0.146318 0.355823 0.835743 0.084 Uiso 1 1 calc R . . . .
C03N C 0.6365(6) 0.8562(7) 0.9907(3) 0.075(2) Uani 1 1 d . . . . .
C03O C 0.9760(6) 0.8007(6) 0.6228(3) 0.076(2) Uani 1 1 d . . . . .
H03O H 0.909421 0.804343 0.616663 0.091 Uiso 1 1 calc R . . . .
C03P C 0.9547(6) 0.6167(6) 0.5021(3) 0.077(2) Uani 1 1 d . . . . .
H03P H 0.997479 0.660333 0.480149 0.092 Uiso 1 1 calc R . . . .
C03Q C 0.2829(6) 0.3673(6) 0.8101(3) 0.079(2) Uani 1 1 d . . . . .
H03Q H 0.288098 0.425878 0.792303 0.094 Uiso 1 1 calc R . . . .
C03R C 0.8510(6) 0.5865(6) 0.4865(3) 0.074(2) Uani 1 1 d . . . . .
H03R H 0.821869 0.607426 0.453963 0.089 Uiso 1 1 calc R . . . .
C03S C 0.2670(6) 0.1996(6) 0.8581(4) 0.086(3) Uani 1 1 d . . . . .
H03S H 0.261807 0.140050 0.874893 0.103 Uiso 1 1 calc R . . . .
C03T C 1.0612(5) 0.4793(6) 0.6498(3) 0.067(2) Uani 1 1 d . . . . .
H03T H 1.116266 0.510702 0.630486 0.080 Uiso 1 1 calc R . . . .
C03U C 0.5501(6) 0.0594(6) 0.6740(3) 0.072(2) Uani 1 1 d . . . . .
H03U H 0.612706 0.068236 0.695898 0.086 Uiso 1 1 calc R . . . .
B03V B 0.3410(7) 0.6658(7) 0.5942(3) 0.063(2) Uani 1 1 d . . . . .
C03W C 1.0432(6) 0.8407(6) 0.5836(3) 0.076(2) Uani 1 1 d . . . . .
H03W H 1.023130 0.873285 0.553220 0.091 Uiso 1 1 calc R . . . .
C03X C 0.1909(6) 0.2406(7) 0.8590(4) 0.086(3) Uani 1 1 d . . . . .
H03X H 0.133092 0.209273 0.876279 0.103 Uiso 1 1 calc R . . . .
B03Y B 0.8088(6) 0.9081(6) 0.5180(3) 0.061(2) Uani 1 1 d . . . . .
B03Z B 0.8769(7) 0.1547(6) 0.8975(4) 0.067(2) Uani 1 1 d . . . . .
C040 C 0.6391(7) 0.9519(6) 0.9749(4) 0.090(3) Uani 1 1 d . . . . .
H04A H 0.600453 0.947459 0.938354 0.135 Uiso 1 1 calc GR . . . .
H04B H 0.708944 0.991126 0.973279 0.135 Uiso 1 1 calc GR . . . .
H04C H 0.609705 0.982178 1.002156 0.135 Uiso 1 1 calc GR . . . .
B041 B 1.3598(7) 0.8394(7) 0.9065(4) 0.073(2) Uani 1 1 d . . . . .
N042 N 1.2025(9) 1.0006(14) 0.7491(7) 0.219(9) Uani 1 1 d . . . . .
C043 C 1.2691(11) 0.9701(12) 0.7533(4) 0.129(5) Uani 1 1 d . . . . .
C044 C 1.3548(11) 0.9281(10) 0.7558(5) 0.141(5) Uani 1 1 d . . . . .
H04D H 1.353566 0.895020 0.720077 0.212 Uiso 1 1 calc GR . . . .
H04E H 1.348196 0.881728 0.784905 0.212 Uiso 1 1 calc GR . . . .
H04F H 1.418554 0.980221 0.764198 0.212 Uiso 1 1 calc GR . . . .
N045 N 0.9930(8) 1.1943(10) 0.6519(9) 0.250(10) Uani 1 1 d . . . . .
C046 C 1.0569(9) 1.0517(8) 0.6513(7) 0.162(6) Uani 1 1 d . . . . .
H04G H 1.095097 1.056359 0.619481 0.242 Uiso 1 1 calc GR . . . .
H04H H 0.999035 0.992762 0.646220 0.242 Uiso 1 1 calc GR . . . .
H04I H 1.100152 1.049172 0.685216 0.242 Uiso 1 1 calc GR . . . .
C047 C 1.0242(10) 1.1299(11) 0.6552(10) 0.217(11) 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 1.898(5) . ?
Fe01 N00K 2.008(5) . ?
Fe01 N00N 1.898(6) . ?
Fe01 N00P 1.960(6) . ?
Fe01 N00S 2.012(5) . ?
Fe01 N00X 1.972(6) . ?
Fe02 N00L 1.999(6) . ?
Fe02 N00M 1.976(6) . ?
Fe02 N00U 1.881(6) . ?
Fe02 N00Y 1.999(6) . ?
Fe02 N00Z 1.953(6) . ?
Fe02 N012 1.898(5) . ?
Fe03 N00O 2.111(5) . ?
Fe03 N00Q 2.106(6) . ?
Fe03 N00W 2.151(6) . ?
Fe03 N011 2.137(6) . ?
Fe03 N013 2.265(6) . ?
Fe03 N014 2.329(7) . ?
F004 B03Y 1.413(9) . ?
F005 B03Y 1.391(9) . ?
F006 B03V 1.395(10) . ?
F007 B03V 1.383(9) . ?
F008 B03Y 1.393(9) . ?
F009 B03Z 1.378(10) . ?
F00A B03Y 1.366(9) . ?
F00B B03V 1.365(8) . ?
N00C C01C 1.362(8) . ?
N00C C01E 1.358(7) . ?
F00D B041 1.397(10) . ?
F00E B03Z 1.393(10) . ?
F00F B041 1.368(11) . ?
F00G B03Z 1.377(10) . ?
F00H B03Z 1.395(10) . ?
F00I B03V 1.408(10) . ?
F00J B041 1.349(10) . ?
N00K C019 1.348(8) . ?
N00K C01J 1.351(9) . ?
N00L N00W 1.380(8) . ?
N00L C01F 1.369(8) . ?
N00M C02L 1.391(9) . ?
N00M C02X 1.346(9) . ?
N00N C01B 1.395(8) . ?
N00N C01G 1.351(9) . ?
N00O C023 1.342(8) . ?
N00O C02E 1.362(9) . ?
N00P N00V 1.362(8) . ?
N00P C01A 1.352(8) . ?
N00Q C01Q 1.365(9) . ?
N00Q C032 1.382(9) . ?
N00R C01H 1.353(9) . ?
N00R C01K 1.364(8) . ?
N00S N011 1.388(7) . ?
N00S C01D 1.348(8) . ?
N00T N00Z 1.361(7) . ?
N00T C028 1.365(8) . ?
N00U C021 1.414(9) . ?
N00U C02R 1.321(8) . ?
N00V C01M 1.385(8) . ?
N00W C01W 1.369(8) . ?
N00X C01Y 1.365(8) . ?
N00X C02G 1.356(8) . ?
N00Y C02K 1.379(8) . ?
N00Y C034 1.365(8) . ?
N00Z C01X 1.345(8) . ?
N010 C018 1.367(8) . ?
N010 C026 1.342(9) . ?
N011 C02M 1.393(8) . ?
N012 C01S 1.329(9) . ?
N012 C02F 1.371(8) . ?
N013 C02V 1.348(8) . ?
N013 C03O 1.330(9) . ?
N014 C02Q 1.351(8) . ?
N014 C03G 1.351(9) . ?
N015 C01L 1.130(9) . ?
N016 C01T 1.331(9) . ?
N016 C03U 1.355(9) . ?
F017 B041 1.400(11) . ?
C018 C028 1.477(9) . ?
C018 C02S 1.366(9) . ?
C019 C01V 1.399(9) . ?
C01A C01B 1.462(10) . ?
C01A C01P 1.394(9) . ?
C01B C01N 1.392(9) . ?
C01C C01J 1.484(8) . ?
C01C C01R 1.393(9) . ?
C01D C01E 1.470(9) . ?
C01D C02B 1.352(9) . ?
C01E C01Z 1.369(9) . ?
C01F C024 1.375(9) . ?
C01F C02F 1.419(10) . ?
C01G C01U 1.384(9) . ?
C01G C01Y 1.458(9) . ?
C01H C01T 1.517(9) . ?
C01H C025 1.388(9) . ?
N01I C029 1.350(9) . ?
N01I C03Q 1.348(8) . ?
C01J C01O 1.402(9) . ?
C01K C01M 1.436(9) . ?
C01K C02I 1.379(9) . ?
C01L C03H 1.464(10) . ?
C01M C01P 1.379(9) . ?
C01N C02A 1.391(10) . ?
C01O C02P 1.404(9) . ?
C01Q C01W 1.466(10) . ?
C01Q C02U 1.364(9) . ?
C01R C022 1.402(8) . ?
C01S C02K 1.462(9) . ?
C01S C02T 1.393(10) . ?
C01T C020 1.412(10) . ?
C01U C02A 1.376(9) . ?
C01V C02P 1.388(10) . ?
C01W C024 1.388(9) . ?
C01X C021 1.457(10) . ?
C01X C031 1.406(10) . ?
C01Y C02J 1.405(9) . ?
C01Z C022 1.387(9) . ?
C020 C027 1.389(9) . ?
C021 C03B 1.377(9) . ?
C023 C02V 1.525(10) . ?
C023 C02Z 1.397(9) . ?
C025 C037 1.398(9) . ?
C026 C029 1.490(9) . ?
C026 C03F 1.406(9) . ?
C027 C03I 1.409(10) . ?
C028 C031 1.371(9) . ?
C029 C03S 1.364(10) . ?
C02B C02M 1.380(9) . ?
C02C C02H 1.380(10) . ?
C02C C02T 1.390(10) . ?
C02D C02G 1.425(10) . ?
C02D C02O 1.355(10) . ?
C02E C02M 1.457(9) . ?
C02E C030 1.398(9) . ?
C02F C02H 1.426(10) . ?
C02I C037 1.406(10) . ?
C02J C02O 1.380(9) . ?
C02K C02Y 1.397(10) . ?
C02L C02R 1.473(10) . ?
C02L C03J 1.387(10) . ?
C02N C02V 1.372(9) . ?
C02N C03D 1.389(9) . ?
C02Q C02W 1.382(10) . ?
C02Q C032 1.480(10) . ?
C02R C03T 1.382(9) . ?
C02S C035 1.400(9) . ?
C02U C039 1.410(10) . ?
C02W C03C 1.372(10) . ?
C02X C03R 1.381(10) . ?
C02Y C03L 1.398(10) . ?
C02Z C033 1.366(10) . ?
C030 C033 1.400(10) . ?
C032 C036 1.370(9) . ?
C034 C03A 1.392(10) . ?
C035 C03F 1.383(9) . ?
C036 C039 1.409(10) . ?
N038 C03N 1.122(10) . ?
C03A C03L 1.371(11) . ?
C03B C03K 1.374(11) . ?
C03C C03E 1.422(10) . ?
C03D C03W 1.370(9) . ?
C03E C03G 1.385(10) . ?
C03I C03U 1.386(11) . ?
C03J C03P 1.377(11) . ?
C03K C03T 1.382(11) . ?
C03M C03Q 1.378(11) . ?
C03M C03X 1.361(11) . ?
C03N C040 1.441(12) . ?
C03O C03W 1.422(10) . ?
C03P C03R 1.395(11) . ?
C03S C03X 1.375(10) . ?
N042 C043 1.15(2) . ?
C043 C044 1.501(18) . ?
N045 C047 1.147(16) . ?
C046 C047 1.352(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe01 N00K 80.3(2) . . ?
N00C Fe01 N00N 174.6(2) . . ?
N00C Fe01 N00P 101.1(2) . . ?
N00C Fe01 N00S 79.4(2) . . ?
N00C Fe01 N00X 98.7(2) . . ?
N00K Fe01 N00S 159.7(2) . . ?
N00N Fe01 N00K 94.5(2) . . ?
N00N Fe01 N00P 79.9(2) . . ?
N00N Fe01 N00S 105.8(2) . . ?
N00N Fe01 N00X 80.3(2) . . ?
N00P Fe01 N00K 88.1(2) . . ?
N00P Fe01 N00S 96.2(2) . . ?
N00P Fe01 N00X 160.2(2) . . ?
N00X Fe01 N00K 94.5(2) . . ?
N00X Fe01 N00S 88.2(2) . . ?
N00M Fe02 N00L 87.4(2) . . ?
N00M Fe02 N00Y 95.0(2) . . ?
N00U Fe02 N00L 105.0(2) . . ?
N00U Fe02 N00M 79.5(2) . . ?
N00U Fe02 N00Y 95.3(2) . . ?
N00U Fe02 N00Z 80.1(2) . . ?
N00U Fe02 N012 174.7(2) . . ?
N00Y Fe02 N00L 159.7(2) . . ?
N00Z Fe02 N00L 96.3(2) . . ?
N00Z Fe02 N00M 159.5(2) . . ?
N00Z Fe02 N00Y 88.6(2) . . ?
N012 Fe02 N00L 80.1(2) . . ?
N012 Fe02 N00M 99.6(2) . . ?
N012 Fe02 N00Y 79.6(2) . . ?
N012 Fe02 N00Z 100.8(2) . . ?
N00O Fe03 N00W 123.9(2) . . ?
N00O Fe03 N011 77.6(2) . . ?
N00O Fe03 N013 72.5(2) . . ?
N00O Fe03 N014 85.1(2) . . ?
N00Q Fe03 N00O 150.6(2) . . ?
N00Q Fe03 N00W 77.8(2) . . ?
N00Q Fe03 N011 120.0(2) . . ?
N00Q Fe03 N013 89.0(2) . . ?
N00Q Fe03 N014 72.3(2) . . ?
N00W Fe03 N013 91.2(2) . . ?
N00W Fe03 N014 149.9(2) . . ?
N011 Fe03 N00W 102.4(2) . . ?
N011 Fe03 N013 149.8(2) . . ?
N011 Fe03 N014 90.7(2) . . ?
N013 Fe03 N014 90.7(2) . . ?
C01C N00C Fe01 119.9(4) . . ?
C01E N00C Fe01 120.5(4) . . ?
C01E N00C C01C 119.4(6) . . ?
C019 N00K Fe01 126.9(5) . . ?
C019 N00K C01J 118.4(6) . . ?
C01J N00K Fe01 114.5(4) . . ?
N00W N00L Fe02 136.4(4) . . ?
C01F N00L Fe02 113.9(5) . . ?
C01F N00L N00W 107.6(5) . . ?
C02L N00M Fe02 114.5(4) . . ?
C02X N00M Fe02 127.3(5) . . ?
C02X N00M C02L 117.8(6) . . ?
C01B N00N Fe01 118.3(5) . . ?
C01G N00N Fe01 119.8(5) . . ?
C01G N00N C01B 121.1(6) . . ?
C023 N00O Fe03 121.6(5) . . ?
C023 N00O C02E 119.6(6) . . ?
C02E N00O Fe03 116.7(4) . . ?
N00V N00P Fe01 138.7(4) . . ?
C01A N00P Fe01 117.2(5) . . ?
C01A N00P N00V 103.5(5) . . ?
C01Q N00Q Fe03 116.5(5) . . ?
C01Q N00Q C032 119.0(6) . . ?
C032 N00Q Fe03 121.9(5) . . ?
C01H N00R C01K 117.5(6) . . ?
N011 N00S Fe01 138.6(4) . . ?
C01D N00S Fe01 114.1(4) . . ?
C01D N00S N011 105.2(5) . . ?
N00Z N00T C028 110.9(5) . . ?
C021 N00U Fe02 117.9(4) . . ?
C02R N00U Fe02 122.7(5) . . ?
C02R N00U C021 118.4(6) . . ?
N00P N00V C01M 112.4(5) . . ?
N00L N00W Fe03 141.1(4) . . ?
C01W N00W Fe03 112.2(5) . . ?
C01W N00W N00L 106.3(6) . . ?
C01Y N00X Fe01 114.8(5) . . ?
C02G N00X Fe01 127.7(5) . . ?
C02G N00X C01Y 117.4(6) . . ?
C02K N00Y Fe02 114.8(4) . . ?
C034 N00Y Fe02 127.3(5) . . ?
C034 N00Y C02K 117.9(6) . . ?
N00T N00Z Fe02 137.1(5) . . ?
C01X N00Z Fe02 117.8(5) . . ?
C01X N00Z N00T 104.7(6) . . ?
C026 N010 C018 118.7(6) . . ?
N00S N011 Fe03 138.8(4) . . ?
N00S N011 C02M 106.8(5) . . ?
C02M N011 Fe03 112.7(4) . . ?
C01S N012 Fe02 120.6(5) . . ?
C01S N012 C02F 121.4(6) . . ?
C02F N012 Fe02 117.9(4) . . ?
C02V N013 Fe03 117.3(5) . . ?
C03O N013 Fe03 126.6(5) . . ?
C03O N013 C02V 116.1(6) . . ?
C02Q N014 Fe03 114.9(5) . . ?
C02Q N014 C03G 116.6(7) . . ?
C03G N014 Fe03 127.8(5) . . ?
C01T N016 C03U 117.9(7) . . ?
N010 C018 C028 115.9(6) . . ?
C02S C018 N010 123.5(6) . . ?
C02S C018 C028 120.6(6) . . ?
N00K C019 C01V 121.5(7) . . ?
N00P C01A C01B 112.4(6) . . ?
N00P C01A C01P 112.7(6) . . ?
C01P C01A C01B 134.9(6) . . ?
N00N C01B C01A 111.1(6) . . ?
C01N C01B N00N 119.4(6) . . ?
C01N C01B C01A 129.4(7) . . ?
N00C C01C C01J 110.8(6) . . ?
N00C C01C C01R 122.1(6) . . ?
C01R C01C C01J 127.1(6) . . ?
N00S C01D C01E 114.2(5) . . ?
N00S C01D C02B 114.5(6) . . ?
C02B C01D C01E 131.4(6) . . ?
N00C C01E C01D 110.2(5) . . ?
N00C C01E C01Z 121.6(6) . . ?
C01Z C01E C01D 128.2(6) . . ?
N00L C01F C024 110.8(6) . . ?
N00L C01F C02F 113.3(6) . . ?
C024 C01F C02F 136.0(7) . . ?
N00N C01G C01U 120.2(7) . . ?
N00N C01G C01Y 110.8(6) . . ?
C01U C01G C01Y 128.8(7) . . ?
N00R C01H C01T 116.1(6) . . ?
N00R C01H C025 123.4(6) . . ?
C025 C01H C01T 120.5(7) . . ?
C03Q N01I C029 118.0(7) . . ?
N00K C01J C01C 114.0(6) . . ?
N00K C01J C01O 123.3(6) . . ?
C01O C01J C01C 122.7(6) . . ?
N00R C01K C01M 116.9(6) . . ?
N00R C01K C02I 122.4(6) . . ?
C02I C01K C01M 120.6(6) . . ?
N015 C01L C03H 176.6(8) . . ?
N00V C01M C01K 121.8(6) . . ?
C01P C01M N00V 106.1(6) . . ?
C01P C01M C01K 132.1(6) . . ?
C02A C01N C01B 118.7(7) . . ?
C01J C01O C02P 117.9(7) . . ?
C01M C01P C01A 105.3(6) . . ?
N00Q C01Q C01W 112.8(6) . . ?
C02U C01Q N00Q 121.9(7) . . ?
C02U C01Q C01W 125.4(7) . . ?
C01C C01R C022 116.9(6) . . ?
N012 C01S C02K 112.4(6) . . ?
N012 C01S C02T 122.5(7) . . ?
C02T C01S C02K 125.1(7) . . ?
N016 C01T C01H 115.4(6) . . ?
N016 C01T C020 123.1(6) . . ?
C020 C01T C01H 121.5(7) . . ?
C02A C01U C01G 119.7(7) . . ?
C02P C01V C019 120.2(6) . . ?
N00W C01W C01Q 118.8(7) . . ?
N00W C01W C024 111.2(6) . . ?
C024 C01W C01Q 129.9(6) . . ?
N00Z C01X C021 112.0(7) . . ?
N00Z C01X C031 111.9(6) . . ?
C031 C01X C021 136.1(7) . . ?
N00X C01Y C01G 113.9(6) . . ?
N00X C01Y C02J 122.0(6) . . ?
C02J C01Y C01G 124.2(6) . . ?
C01E C01Z C022 119.0(6) . . ?
C027 C020 C01T 118.6(7) . . ?
N00U C021 C01X 110.9(6) . . ?
C03B C021 N00U 119.2(7) . . ?
C03B C021 C01X 129.9(7) . . ?
C01Z C022 C01R 120.9(6) . . ?
N00O C023 C02V 113.7(6) . . ?
N00O C023 C02Z 122.0(7) . . ?
C02Z C023 C02V 124.3(6) . . ?
C01F C024 C01W 104.1(6) . . ?
C01H C025 C037 118.9(7) . . ?
N010 C026 C029 118.6(6) . . ?
N010 C026 C03F 120.6(6) . . ?
C03F C026 C029 120.8(6) . . ?
C020 C027 C03I 118.4(7) . . ?
N00T C028 C018 121.1(6) . . ?
N00T C028 C031 108.2(6) . . ?
C031 C028 C018 130.7(6) . . ?
N01I C029 C026 115.0(6) . . ?
N01I C029 C03S 120.9(6) . . ?
C03S C029 C026 124.1(7) . . ?
C01U C02A C01N 120.9(7) . . ?
C01D C02B C02M 103.4(6) . . ?
C02H C02C C02T 120.4(7) . . ?
C02O C02D C02G 118.6(7) . . ?
N00O C02E C02M 113.3(6) . . ?
N00O C02E C030 121.4(6) . . ?
C030 C02E C02M 125.3(6) . . ?
N012 C02F C01F 113.3(6) . . ?
N012 C02F C02H 118.0(6) . . ?
C01F C02F C02H 128.8(7) . . ?
N00X C02G C02D 122.4(7) . . ?
C02C C02H C02F 119.9(7) . . ?
C01K C02I C037 119.8(6) . . ?
C02O C02J C01Y 119.2(7) . . ?
N00Y C02K C01S 112.4(6) . . ?
N00Y C02K C02Y 121.9(6) . . ?
C02Y C02K C01S 125.6(7) . . ?
N00M C02L C02R 112.7(6) . . ?
C03J C02L N00M 120.5(7) . . ?
C03J C02L C02R 126.8(7) . . ?
N011 C02M C02E 117.1(6) . . ?
C02B C02M N011 110.2(6) . . ?
C02B C02M C02E 132.6(6) . . ?
C02V C02N C03D 118.6(6) . . ?
C02D C02O C02J 120.3(7) . . ?
C01V C02P C01O 118.6(6) . . ?
N014 C02Q C02W 122.1(7) . . ?
N014 C02Q C032 115.1(6) . . ?
C02W C02Q C032 122.9(6) . . ?
N00U C02R C02L 109.7(6) . . ?
N00U C02R C03T 124.6(7) . . ?
C03T C02R C02L 125.6(6) . . ?
C018 C02S C035 118.0(6) . . ?
C02C C02T C01S 117.7(7) . . ?
C01Q C02U C039 119.8(7) . . ?
N013 C02V C023 112.7(6) . . ?
N013 C02V C02N 124.6(7) . . ?
C02N C02V C023 122.7(6) . . ?
C03C C02W C02Q 120.5(7) . . ?
N00M C02X C03R 124.6(8) . . ?
C02K C02Y C03L 119.2(7) . . ?
C033 C02Z C023 118.3(7) . . ?
C02E C030 C033 117.6(7) . . ?
C028 C031 C01X 104.2(6) . . ?
N00Q C032 C02Q 113.1(6) . . ?
C036 C032 N00Q 121.3(7) . . ?
C036 C032 C02Q 125.5(7) . . ?
C02Z C033 C030 121.1(7) . . ?
N00Y C034 C03A 121.3(7) . . ?
C03F C035 C02S 119.2(6) . . ?
C032 C036 C039 119.5(7) . . ?
C025 C037 C02I 118.0(7) . . ?
C036 C039 C02U 118.2(7) . . ?
C03L C03A C034 121.1(7) . . ?
C03K C03B C021 120.1(8) . . ?
C02W C03C C03E 119.3(8) . . ?
C03W C03D C02N 118.9(6) . . ?
C03G C03E C03C 115.4(8) . . ?
C035 C03F C026 119.9(6) . . ?
N014 C03G C03E 126.0(7) . . ?
C03U C03I C027 118.8(7) . . ?
C03P C03J C02L 119.5(7) . . ?
C03B C03K C03T 121.1(7) . . ?
C03A C03L C02Y 118.5(8) . . ?
C03X C03M C03Q 117.0(7) . . ?
N038 C03N C040 179.2(10) . . ?
N013 C03O C03W 123.5(7) . . ?
C03J C03P C03R 121.2(7) . . ?
N01I C03Q C03M 123.6(8) . . ?
C02X C03R C03P 116.4(8) . . ?
C029 C03S C03X 120.0(8) . . ?
C02R C03T C03K 116.6(7) . . ?
N016 C03U C03I 123.1(8) . . ?
F006 B03V F00I 105.3(6) . . ?
F007 B03V F006 111.7(6) . . ?
F007 B03V F00I 108.4(7) . . ?
F00B B03V F006 112.7(7) . . ?
F00B B03V F007 110.5(6) . . ?
F00B B03V F00I 108.0(7) . . ?
C03D C03W C03O 118.1(7) . . ?
C03M C03X C03S 120.3(8) . . ?
F005 B03Y F004 107.7(7) . . ?
F005 B03Y F008 108.0(6) . . ?
F008 B03Y F004 108.6(6) . . ?
F00A B03Y F004 110.4(6) . . ?
F00A B03Y F005 110.2(6) . . ?
F00A B03Y F008 111.8(7) . . ?
F009 B03Z F00E 108.1(6) . . ?
F009 B03Z F00H 111.0(7) . . ?
F00E B03Z F00H 108.5(7) . . ?
F00G B03Z F009 110.1(8) . . ?
F00G B03Z F00E 111.0(7) . . ?
F00G B03Z F00H 108.0(6) . . ?
F00D B041 F017 106.7(7) . . ?
F00F B041 F00D 110.8(8) . . ?
F00F B041 F017 108.9(7) . . ?
F00J B041 F00D 111.9(7) . . ?
F00J B041 F00F 111.8(7) . . ?
F00J B041 F017 106.6(8) . . ?
N042 C043 C044 177.1(14) . . ?
N045 C047 C046 172(3) . . ?

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

data_TR_2017_Fe3_390nm_1_5mj_2ns
_database_code_depnum_ccdc_archive 'CCDC 1942292'
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.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_2ns 
;
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_1_5mj_2ns 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.356 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_2ns 
;
PROBLEM: FCF-based   Twin Law ( 0 1 2)[ 2 5 3] Est.d BASF       0.95 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT026_TR_2017_Fe3_390nm_1_5mj_2ns 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        44% Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT084_TR_2017_Fe3_390nm_1_5mj_2ns 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.29 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_TR_2017_Fe3_390nm_1_5mj_2ns 
;
PROBLEM: Large Hirshfeld Difference C01S     --C02T     .       0.16 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_2ns 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C043 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_2ns 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.166 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_2ns 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01099 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_2ns 
;
PROBLEM: Large K Value in the Analysis of Variance ......    441.817 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT918_TR_2017_Fe3_390nm_1_5mj_2ns 
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          6 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 04:37 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  0.3558
_diffrn_reflns_av_unetI/netI     0.8561
_diffrn_reflns_Laue_measured_fraction_full 0.904
_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       -31
_diffrn_reflns_number            144169
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         1.842
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.904
_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                7795
_reflns_number_total             17604
_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         1.211
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.0125(11)
_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   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3276
_refine_ls_R_factor_gt           0.0938
_refine_ls_restrained_S_all      0.955
_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)+(0.1735P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2912
_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 0.66578(7) 0.58181(7) 0.85153(4) 0.0523(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75288(7) 0.42070(7) 0.62469(4) 0.0548(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90274(7) 0.69642(7) 0.73376(4) 0.0489(3) Uani 0.9 1 d . . P . .
F004 F 0.8663(3) 0.9516(3) 0.56818(16) 0.0723(11) Uani 1 1 d . . . . .
F005 F 0.8316(3) 0.9741(3) 0.47743(16) 0.0720(11) Uani 1 1 d . . . . .
F006 F 0.3845(3) 0.7312(3) 0.63910(19) 0.0832(13) Uani 1 1 d . . . . .
F007 F 0.2784(4) 0.6988(4) 0.55785(17) 0.0861(14) Uani 1 1 d . . . . .
F008 F 0.7076(3) 0.8895(3) 0.52416(19) 0.0794(12) Uani 1 1 d . . . . .
F009 F 0.8319(4) 0.1064(4) 0.8476(2) 0.0927(15) Uani 1 1 d . . . . .
F00A F 0.8292(4) 0.8245(3) 0.5041(2) 0.0910(14) Uani 1 1 d . . . . .
F00B F 0.4097(3) 0.6402(4) 0.56734(19) 0.0916(15) Uani 1 1 d . . . . .
N00C N 0.6643(4) 0.4686(4) 0.8884(2) 0.0544(13) Uani 1 1 d . . . . .
F00D F 1.4255(4) 0.8243(4) 0.8708(2) 0.0979(16) Uani 1 1 d . . . . .
F00E F 0.9445(4) 0.1093(4) 0.9204(2) 0.0976(16) Uani 1 1 d . . . . .
F00F F 1.2709(3) 0.7662(3) 0.8999(2) 0.0967(15) Uani 1 1 d . . . . .
F00G F 0.8049(4) 0.1540(4) 0.9325(2) 0.1002(16) Uani 1 1 d . . . . .
F00H F 0.9299(3) 0.2510(4) 0.8905(2) 0.0928(14) Uani 1 1 d . . . . .
F00I F 0.2821(3) 0.5820(4) 0.6170(2) 0.0925(14) Uani 1 1 d . . . . .
F00J F 1.3461(4) 0.9273(3) 0.9004(2) 0.0900(14) Uani 1 1 d . . . . .
N00K N 0.5425(4) 0.5652(4) 0.8894(2) 0.0562(14) Uani 1 1 d . . . . .
N00L N 0.7248(4) 0.5432(4) 0.6460(2) 0.0551(14) Uani 1 1 d . . . . .
N00M N 0.8303(4) 0.4931(4) 0.5680(2) 0.0584(14) Uani 1 1 d . . . . .
N00N N 0.6590(4) 0.6971(4) 0.8187(2) 0.0523(13) Uani 1 1 d . . . . .
N00O N 1.0323(4) 0.6499(4) 0.7467(2) 0.0619(15) Uani 1 1 d . . . . .
N00P N 0.5770(4) 0.5271(4) 0.7833(2) 0.0590(15) Uani 1 1 d . . . . .
N00Q N 0.8353(4) 0.8073(4) 0.7225(3) 0.0623(15) Uani 1 1 d . . . . .
N00R N 0.4365(4) 0.2849(4) 0.6754(2) 0.0533(14) Uani 1 1 d . . . . .
N00S N 0.7894(4) 0.5576(4) 0.8280(2) 0.0555(13) Uani 1 1 d . . . . .
N00T N 0.6430(4) 0.3149(4) 0.7195(2) 0.0548(13) Uani 1 1 d . . . . .
H00T H 0.581318 0.314477 0.707932 0.066 Uiso 1 1 calc R . . . .
N00U N 0.8851(4) 0.4375(4) 0.6576(2) 0.0612(15) Uani 1 1 d . . . . .
N00V N 0.5262(4) 0.4389(4) 0.7580(2) 0.0530(13) Uani 1 1 d . . . . .
H00V H 0.533486 0.383933 0.769239 0.064 Uiso 1 1 calc R . . . .
N00W N 0.7769(4) 0.6312(4) 0.6729(2) 0.0590(15) Uani 1 1 d . . . . .
N00X N 0.7549(4) 0.6786(4) 0.9078(2) 0.0558(14) Uani 1 1 d . . . . .
N00Y N 0.7339(4) 0.2902(4) 0.5890(2) 0.0575(14) Uani 1 1 d . . . . .
N00Z N 0.7245(4) 0.3585(4) 0.6938(2) 0.0565(14) Uani 1 1 d . . . . .
N010 N 0.5132(4) 0.2550(4) 0.8028(2) 0.0560(14) Uani 1 1 d . . . . .
N011 N 0.8706(4) 0.6026(4) 0.8012(2) 0.0549(14) Uani 1 1 d . . . . .
N012 N 0.6205(4) 0.3929(4) 0.5876(2) 0.0517(13) Uani 1 1 d . . . . .
N013 N 1.0019(4) 0.7582(4) 0.6676(2) 0.0612(15) Uani 1 1 d . . . . .
N014 N 0.9934(4) 0.8258(4) 0.7957(3) 0.0628(15) Uani 1 1 d . . . . .
N015 N 1.1155(5) 0.4896(5) 0.9604(3) 0.0722(17) Uani 1 1 d . . . . .
N016 N 0.5078(5) 0.1319(5) 0.6754(3) 0.0702(17) Uani 1 1 d . . . . .
F017 F 1.4067(4) 0.8406(5) 0.9602(2) 0.1056(17) Uani 1 1 d . . . . .
C018 C 0.5922(5) 0.2209(5) 0.8004(2) 0.0490(15) Uani 1 1 d . . . . .
C019 C 0.4832(5) 0.6233(5) 0.8882(3) 0.0571(17) Uani 1 1 d . . . . .
H019 H 0.503458 0.683056 0.870919 0.069 Uiso 1 1 calc R . . . .
C01A C 0.5437(5) 0.5894(5) 0.7524(2) 0.0498(15) Uani 1 1 d . . . . .
C01B C 0.5897(5) 0.6896(5) 0.7726(3) 0.0534(16) Uani 1 1 d . . . . .
C01C C 0.5861(5) 0.4260(5) 0.9182(3) 0.0546(16) Uani 1 1 d . . . . .
C01D C 0.8171(5) 0.4887(5) 0.8564(2) 0.0528(16) Uani 1 1 d . . . . .
C01E C 0.7415(5) 0.4314(5) 0.8876(3) 0.0540(16) Uani 1 1 d . . . . .
C01F C 0.6384(5) 0.5527(5) 0.6163(3) 0.0535(16) Uani 1 1 d . . . . .
C01G C 0.7075(5) 0.7835(5) 0.8455(3) 0.0531(16) Uani 1 1 d . . . . .
C01H C 0.3773(5) 0.2028(5) 0.6462(3) 0.0548(17) Uani 1 1 d . . . . .
N01I N 0.3594(5) 0.3293(5) 0.8094(3) 0.0740(18) Uani 1 1 d . . . . .
C01J C 0.5134(5) 0.4813(5) 0.9153(3) 0.0563(17) Uani 1 1 d . . . . .
C01K C 0.3985(5) 0.3593(5) 0.6794(3) 0.0504(15) Uani 1 1 d . . . . .
C01L C 1.1003(5) 0.5614(6) 0.9634(3) 0.0628(18) Uani 1 1 d . . . . .
C01M C 0.4616(5) 0.4461(5) 0.7122(3) 0.0537(16) Uani 1 1 d . . . . .
C01N C 0.5683(5) 0.7721(5) 0.7537(3) 0.0553(16) Uani 1 1 d . . . . .
H01N H 0.518912 0.767869 0.722990 0.066 Uiso 1 1 calc R . . . .
C01O C 0.4228(5) 0.4513(5) 0.9398(3) 0.0577(17) Uani 1 1 d . . . . .
H01O H 0.404530 0.392148 0.957732 0.069 Uiso 1 1 calc R . . . .
C01P C 0.4707(5) 0.5419(5) 0.7081(3) 0.0501(15) Uani 1 1 d . . . . .
H01P H 0.435678 0.570361 0.681328 0.060 Uiso 1 1 calc R . . . .
C01Q C 0.7621(6) 0.7938(5) 0.6799(3) 0.0601(18) Uani 1 1 d . . . . .
C01R C 0.5813(5) 0.3419(5) 0.9450(2) 0.0521(16) Uani 1 1 d . . . . .
H01R H 0.525060 0.311425 0.963738 0.063 Uiso 1 1 calc R . . . .
C01S C 0.5751(5) 0.3084(5) 0.5598(3) 0.0603(17) Uani 1 1 d . . . . .
C01T C 0.4226(5) 0.1208(5) 0.6433(3) 0.0596(18) Uani 1 1 d . . . . .
C01U C 0.6905(5) 0.8678(5) 0.8278(3) 0.0595(18) Uani 1 1 d . . . . .
H01U H 0.725021 0.928369 0.847086 0.071 Uiso 1 1 calc R . . . .
C01V C 0.3926(5) 0.5978(5) 0.9117(3) 0.0602(18) Uani 1 1 d . . . . .
H01V H 0.352669 0.640306 0.910451 0.072 Uiso 1 1 calc R . . . .
C01W C 0.7235(5) 0.6937(5) 0.6577(3) 0.0573(17) Uani 1 1 d . . . . .
C01X C 0.8020(6) 0.3433(6) 0.7262(3) 0.066(2) Uani 1 1 d . . . . .
C01Y C 0.7690(5) 0.7719(5) 0.8957(3) 0.0526(16) Uani 1 1 d . . . . .
C01Z C 0.7408(5) 0.3474(5) 0.9158(3) 0.0527(16) Uani 1 1 d . . . . .
H01Z H 0.795271 0.321593 0.915484 0.063 Uiso 1 1 calc R . . . .
C020 C 0.3729(6) 0.0360(6) 0.6084(3) 0.068(2) Uani 1 1 d . . . . .
H020 H 0.311496 0.030023 0.585938 0.082 Uiso 1 1 calc R . . . .
C021 C 0.8990(5) 0.3898(6) 0.7059(3) 0.0643(19) Uani 1 1 d . . . . .
C022 C 0.6598(5) 0.3028(5) 0.9441(3) 0.0566(16) Uani 1 1 d . . . . .
H022 H 0.658317 0.245690 0.962829 0.068 Uiso 1 1 calc R . . . .
C023 C 1.1127(5) 0.6902(5) 0.7211(3) 0.0596(18) Uani 1 1 d . . . . .
C024 C 0.6361(5) 0.6458(5) 0.6230(3) 0.0546(16) Uani 1 1 d . . . . .
H024 H 0.585693 0.672025 0.607406 0.066 Uiso 1 1 calc R . . . .
C025 C 0.2820(5) 0.1937(5) 0.6215(3) 0.0623(18) Uani 1 1 d . . . . .
H025 H 0.241496 0.134216 0.602997 0.075 Uiso 1 1 calc R . . . .
C026 C 0.4360(5) 0.2058(5) 0.8315(3) 0.0595(17) Uani 1 1 d . . . . .
C027 C 0.4173(6) -0.0377(5) 0.6082(3) 0.0642(18) Uani 1 1 d . . . . .
H027 H 0.386382 -0.095573 0.585661 0.077 Uiso 1 1 calc R . . . .
C028 C 0.6689(5) 0.2716(5) 0.7658(3) 0.0555(17) Uani 1 1 d . . . . .
C029 C 0.3507(5) 0.2447(6) 0.8330(3) 0.0629(18) Uani 1 1 d . . . . .
C02A C 0.6221(5) 0.8616(5) 0.7815(3) 0.0602(18) Uani 1 1 d . . . . .
H02A H 0.611220 0.919074 0.768221 0.072 Uiso 1 1 calc R . . . .
C02B C 0.9117(5) 0.4862(5) 0.8497(3) 0.0525(15) Uani 1 1 d . . . . .
H02B H 0.946443 0.444423 0.865330 0.063 Uiso 1 1 calc R . . . .
C02C C 0.4285(6) 0.3562(6) 0.5338(3) 0.070(2) Uani 1 1 d . . . . .
H02C H 0.362076 0.343540 0.515655 0.084 Uiso 1 1 calc R . . . .
C02D C 0.8759(5) 0.7367(6) 0.9898(3) 0.0621(18) Uani 1 1 d . . . . .
H02D H 0.911999 0.721942 1.021963 0.075 Uiso 1 1 calc R . . . .
C02E C 1.0384(5) 0.5957(5) 0.7913(3) 0.0540(16) Uani 1 1 d . . . . .
C02F C 0.5757(5) 0.4652(5) 0.5875(3) 0.0560(17) Uani 1 1 d . . . . .
C02G C 0.8056(5) 0.6614(6) 0.9555(3) 0.0639(19) Uani 1 1 d . . . . .
H02G H 0.793240 0.596599 0.965920 0.077 Uiso 1 1 calc R . . . .
C02H C 0.4783(6) 0.4466(6) 0.5600(3) 0.0633(18) Uani 1 1 d . . . . .
H02H H 0.446477 0.495761 0.559313 0.076 Uiso 1 1 calc R . . . .
C02I C 0.3056(5) 0.3564(6) 0.6539(3) 0.0621(18) Uani 1 1 d . . . . .
H02I H 0.282875 0.411496 0.656854 0.075 Uiso 1 1 calc R . . . .
C02J C 0.8389(5) 0.8489(6) 0.9285(3) 0.0582(17) Uani 1 1 d . . . . .
H02J H 0.850470 0.913647 0.917987 0.070 Uiso 1 1 calc R . . . .
C02K C 0.6379(5) 0.2443(5) 0.5616(3) 0.0558(16) Uani 1 1 d . . . . .
C02L C 0.9334(5) 0.5221(5) 0.5811(3) 0.0635(19) Uani 1 1 d . . . . .
C02M C 0.9435(5) 0.5584(5) 0.8151(3) 0.0560(17) Uani 1 1 d . . . . .
C02N C 1.1649(5) 0.7837(5) 0.6371(3) 0.0623(18) Uani 1 1 d . . . . .
H02N H 1.230571 0.777516 0.643497 0.075 Uiso 1 1 calc R . . . .
C02O C 0.8914(5) 0.8295(5) 0.9769(3) 0.0639(19) Uani 1 1 d . . . . .
H02O H 0.937234 0.880813 1.000204 0.077 Uiso 1 1 calc R . . . .
C02P C 0.3610(5) 0.5107(6) 0.9369(3) 0.0616(18) Uani 1 1 d . . . . .
H02P H 0.298680 0.491904 0.951828 0.074 Uiso 1 1 calc R . . . .
C02Q C 0.9597(5) 0.9039(5) 0.7928(3) 0.0626(19) Uani 1 1 d . . . . .
C02R C 0.9642(5) 0.4812(6) 0.6315(3) 0.0649(19) Uani 1 1 d . . . . .
C02S C 0.6033(6) 0.1423(5) 0.8277(3) 0.0625(18) Uani 1 1 d . . . . .
H02S H 0.661503 0.122418 0.826197 0.075 Uiso 1 1 calc R . . . .
C02T C 0.4752(6) 0.2833(6) 0.5337(3) 0.073(2) Uani 1 1 d . . . . .
H02T H 0.441432 0.220381 0.517020 0.088 Uiso 1 1 calc R . . . .
C02U C 0.7325(6) 0.8714(6) 0.6593(3) 0.0654(19) Uani 1 1 d . . . . .
H02U H 0.681745 0.861142 0.628733 0.079 Uiso 1 1 calc R . . . .
C02V C 1.0941(5) 0.7471(5) 0.6733(3) 0.0591(18) Uani 1 1 d . . . . .
C02W C 0.9967(5) 0.9816(6) 0.8320(3) 0.0668(19) Uani 1 1 d . . . . .
H02W H 0.972338 1.035827 0.828933 0.080 Uiso 1 1 calc R . . . .
C02X C 0.7945(6) 0.5247(5) 0.5205(3) 0.0644(19) Uani 1 1 d . . . . .
H02X H 0.723908 0.501986 0.509948 0.077 Uiso 1 1 calc R . . . .
C02Y C 0.6108(6) 0.1518(5) 0.5393(3) 0.0640(19) Uani 1 1 d . . . . .
H02Y H 0.544207 0.121712 0.522097 0.077 Uiso 1 1 calc R . . . .
C02Z C 1.2064(5) 0.6781(6) 0.7388(3) 0.068(2) Uani 1 1 d . . . . .
H02Z H 1.262905 0.705784 0.719702 0.082 Uiso 1 1 calc R . . . .
C030 C 1.1296(5) 0.5824(6) 0.8116(3) 0.0633(19) Uani 1 1 d . . . . .
H030 H 1.134578 0.545566 0.843002 0.076 Uiso 1 1 calc R . . . .
C031 C 0.7712(5) 0.2890(5) 0.7708(3) 0.0568(17) Uani 1 1 d . . . . .
H031 H 0.811826 0.268383 0.798607 0.068 Uiso 1 1 calc R . . . .
C032 C 0.8808(5) 0.8992(6) 0.7470(3) 0.0627(19) Uani 1 1 d . . . . .
C033 C 1.2146(5) 0.6254(6) 0.7842(3) 0.0641(19) Uani 1 1 d . . . . .
H033 H 1.277714 0.617695 0.797283 0.077 Uiso 1 1 calc R . . . .
C034 C 0.8012(6) 0.2392(5) 0.5905(3) 0.0633(18) Uani 1 1 d . . . . .
H034 H 0.867749 0.268996 0.607987 0.076 Uiso 1 1 calc R . . . .
C035 C 0.5258(5) 0.0923(5) 0.8577(3) 0.0636(19) Uani 1 1 d . . . . .
H035 H 0.530026 0.036842 0.876504 0.076 Uiso 1 1 calc R . . . .
C036 C 0.8521(6) 0.9781(5) 0.7291(3) 0.066(2) Uani 1 1 d . . . . .
H036 H 0.882008 1.040668 0.747022 0.079 Uiso 1 1 calc R . . . .
C037 C 0.2450(6) 0.2734(5) 0.6240(3) 0.0644(18) Uani 1 1 d . . . . .
H037 H 0.180713 0.270352 0.605774 0.077 Uiso 1 1 calc R . . . .
N038 N 0.6355(5) 0.7814(5) 1.0037(3) 0.088(2) Uani 1 1 d . . . . .
C039 C 0.7775(6) 0.9622(5) 0.6837(3) 0.0635(19) Uani 1 1 d . . . . .
H039 H 0.757876 1.015198 0.669787 0.076 Uiso 1 1 calc R . . . .
C03A C 0.7757(7) 0.1450(6) 0.5674(3) 0.074(2) Uani 1 1 d . . . . .
H03A H 0.824103 0.111166 0.569558 0.089 Uiso 1 1 calc R . . . .
C03B C 0.9923(6) 0.3842(6) 0.7243(3) 0.073(2) Uani 1 1 d . . . . .
H03B H 1.000521 0.348555 0.755738 0.088 Uiso 1 1 calc R . . . .
C03C C 1.0689(6) 0.9805(6) 0.8755(3) 0.072(2) Uani 1 1 d . . . . .
H03C H 1.093225 1.033032 0.902531 0.087 Uiso 1 1 calc R . . . .
C03D C 1.1368(5) 0.8296(5) 0.5914(3) 0.0610(18) Uani 1 1 d . . . . .
H03D H 1.183269 0.853844 0.565645 0.073 Uiso 1 1 calc R . . . .
C03E C 1.1051(6) 0.9005(6) 0.8787(3) 0.0675(19) Uani 1 1 d . . . . .
H03E H 1.155264 0.897389 0.907476 0.081 Uiso 1 1 calc R . . . .
C03F C 0.4419(6) 0.1252(5) 0.8596(3) 0.0651(19) Uani 1 1 d . . . . .
H03F H 0.389177 0.092290 0.880141 0.078 Uiso 1 1 calc R . . . .
C03G C 1.0644(5) 0.8262(6) 0.8381(3) 0.0654(19) Uani 1 1 d . . . . .
H03G H 1.088155 0.771534 0.840100 0.078 Uiso 1 1 calc R . . . .
C03H C 1.0825(6) 0.6560(6) 0.9647(3) 0.076(2) Uani 1 1 d . . . . .
H03H H 1.028228 0.655499 0.935719 0.115 Uiso 1 1 calc GR . . . .
H03N H 1.144031 0.706541 0.958377 0.115 Uiso 1 1 calc GR . . . .
H03V H 1.063351 0.669092 1.000974 0.115 Uiso 1 1 calc GR . . . .
C03I C 0.5074(6) -0.0251(6) 0.6415(3) 0.074(2) Uani 1 1 d . . . . .
H03I H 0.538850 -0.074576 0.642152 0.089 Uiso 1 1 calc R . . . .
C03J C 0.9972(6) 0.5856(6) 0.5487(3) 0.072(2) Uani 1 1 d . . . . .
H03J H 1.067959 0.606535 0.558773 0.087 Uiso 1 1 calc R . . . .
C03K C 1.0740(6) 0.4290(6) 0.6983(3) 0.075(2) Uani 1 1 d . . . . .
H03K H 1.139049 0.426867 0.712325 0.090 Uiso 1 1 calc R . . . .
C03L C 0.6809(7) 0.1014(6) 0.5416(3) 0.074(2) Uani 1 1 d . . . . .
H03L H 0.662974 0.037386 0.525463 0.089 Uiso 1 1 calc R . . . .
C03M C 0.1977(5) 0.3259(6) 0.8356(3) 0.069(2) Uani 1 1 d . . . . .
H03M H 0.146943 0.356589 0.836456 0.083 Uiso 1 1 calc R . . . .
C03N C 0.6372(6) 0.8567(7) 0.9918(3) 0.073(2) Uani 1 1 d . . . . .
C03O C 0.9762(6) 0.8024(6) 0.6216(3) 0.080(2) Uani 1 1 d . . . . .
H03O H 0.910165 0.807477 0.615631 0.096 Uiso 1 1 calc R . . . .
C03P C 0.9553(7) 0.6173(6) 0.5018(3) 0.079(2) Uani 1 1 d . . . . .
H03P H 0.997292 0.660470 0.479285 0.094 Uiso 1 1 calc R . . . .
C03Q C 0.2813(6) 0.3662(7) 0.8110(3) 0.081(2) Uani 1 1 d . . . . .
H03Q H 0.285862 0.424954 0.793420 0.097 Uiso 1 1 calc R . . . .
C03R C 0.8505(6) 0.5858(6) 0.4871(3) 0.075(2) Uani 1 1 d . . . . .
H03R H 0.820422 0.606703 0.454948 0.090 Uiso 1 1 calc R . . . .
C03S C 0.2657(6) 0.1972(7) 0.8576(4) 0.088(3) Uani 1 1 d . . . . .
H03S H 0.260252 0.136542 0.873059 0.106 Uiso 1 1 calc R . . . .
C03T C 1.0602(5) 0.4791(6) 0.6496(3) 0.071(2) Uani 1 1 d . . . . .
H03T H 1.115375 0.510095 0.630243 0.085 Uiso 1 1 calc R . . . .
C03U C 0.5509(6) 0.0599(6) 0.6735(3) 0.077(2) Uani 1 1 d . . . . .
H03U H 0.613617 0.068497 0.695191 0.092 Uiso 1 1 calc R . . . .
B03V B 0.3391(6) 0.6638(7) 0.5940(3) 0.060(2) Uani 1 1 d . . . . .
C03W C 1.0426(6) 0.8401(6) 0.5832(3) 0.074(2) Uani 1 1 d . . . . .
H03W H 1.023214 0.872099 0.552290 0.089 Uiso 1 1 calc R . . . .
C03X C 0.1886(6) 0.2385(7) 0.8595(4) 0.086(3) Uani 1 1 d . . . . .
H03X H 0.130826 0.207347 0.876870 0.103 Uiso 1 1 calc R . . . .
B03Y B 0.8085(7) 0.9081(7) 0.5178(3) 0.067(2) Uani 1 1 d . . . . .
B03Z B 0.8764(7) 0.1536(7) 0.8976(4) 0.069(2) Uani 1 1 d . . . . .
C040 C 0.6380(6) 0.9516(6) 0.9753(4) 0.086(3) Uani 1 1 d . . . . .
H04A H 0.594757 0.945622 0.940131 0.129 Uiso 1 1 calc GR . . . .
H04B H 0.706888 0.990027 0.970590 0.129 Uiso 1 1 calc GR . . . .
H04C H 0.613037 0.983805 1.003798 0.129 Uiso 1 1 calc GR . . . .
B041 B 1.3604(7) 0.8404(7) 0.9075(4) 0.067(2) Uani 1 1 d . . . . .
N042 N 1.2034(10) 0.9979(14) 0.7522(6) 0.205(8) Uani 1 1 d . . . . .
C043 C 1.2678(12) 0.9662(11) 0.7542(5) 0.128(5) Uani 1 1 d . . . . .
C044 C 1.3527(11) 0.9256(12) 0.7572(6) 0.165(6) Uani 1 1 d . . . . .
H04D H 1.350148 0.889701 0.722144 0.248 Uiso 1 1 calc GR . . . .
H04E H 1.348004 0.881843 0.787533 0.248 Uiso 1 1 calc GR . . . .
H04F H 1.416301 0.978357 0.763790 0.248 Uiso 1 1 calc GR . . . .
N045 N 0.9916(9) 1.1945(10) 0.6519(9) 0.269(11) Uani 1 1 d . . . . .
C046 C 1.0552(8) 1.0512(8) 0.6505(6) 0.147(5) Uani 1 1 d . . . . .
H04G H 1.080520 1.050100 0.614547 0.221 Uiso 1 1 calc GR . . . .
H04H H 0.999738 0.991796 0.652939 0.221 Uiso 1 1 calc GR . . . .
H04I H 1.109405 1.055430 0.680243 0.221 Uiso 1 1 calc GR . . . .
C047 C 1.0214(10) 1.1299(10) 0.6556(9) 0.184(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 1.886(6) . ?
Fe01 N00K 2.003(5) . ?
Fe01 N00N 1.894(6) . ?
Fe01 N00P 1.960(6) . ?
Fe01 N00S 2.010(5) . ?
Fe01 N00X 1.973(6) . ?
Fe02 N00L 2.002(5) . ?
Fe02 N00M 1.973(5) . ?
Fe02 N00U 1.884(6) . ?
Fe02 N00Y 1.996(6) . ?
Fe02 N00Z 1.948(5) . ?
Fe02 N012 1.899(5) . ?
Fe03 N00O 2.121(5) . ?
Fe03 N00Q 2.109(6) . ?
Fe03 N00W 2.139(6) . ?
Fe03 N011 2.155(6) . ?
Fe03 N013 2.265(5) . ?
Fe03 N014 2.331(6) . ?
F004 B03Y 1.414(10) . ?
F005 B03Y 1.383(9) . ?
F006 B03V 1.411(10) . ?
F007 B03V 1.372(9) . ?
F008 B03Y 1.388(10) . ?
F009 B03Z 1.370(10) . ?
F00A B03Y 1.373(10) . ?
F00B B03V 1.361(8) . ?
N00C C01C 1.378(8) . ?
N00C C01E 1.351(7) . ?
F00D B041 1.408(9) . ?
F00E B03Z 1.383(10) . ?
F00F B041 1.378(10) . ?
F00G B03Z 1.385(10) . ?
F00H B03Z 1.411(10) . ?
F00I B03V 1.386(10) . ?
F00J B041 1.348(10) . ?
N00K C019 1.352(8) . ?
N00K C01J 1.355(9) . ?
N00L N00W 1.375(8) . ?
N00L C01F 1.390(8) . ?
N00M C02L 1.381(9) . ?
N00M C02X 1.354(9) . ?
N00N C01B 1.384(8) . ?
N00N C01G 1.346(9) . ?
N00O C023 1.332(9) . ?
N00O C02E 1.365(9) . ?
N00P N00V 1.358(8) . ?
N00P C01A 1.346(8) . ?
N00Q C01Q 1.347(9) . ?
N00Q C032 1.382(10) . ?
N00R C01H 1.361(9) . ?
N00R C01K 1.347(8) . ?
N00S N011 1.373(7) . ?
N00S C01D 1.355(8) . ?
N00T N00Z 1.355(7) . ?
N00T C028 1.371(8) . ?
N00U C021 1.403(9) . ?
N00U C02R 1.338(9) . ?
N00V C01M 1.387(8) . ?
N00W C01W 1.376(8) . ?
N00X C01Y 1.351(8) . ?
N00X C02G 1.363(9) . ?
N00Y C02K 1.396(8) . ?
N00Y C034 1.364(8) . ?
N00Z C01X 1.351(8) . ?
N010 C018 1.350(8) . ?
N010 C026 1.376(9) . ?
N011 C02M 1.382(8) . ?
N012 C01S 1.329(9) . ?
N012 C02F 1.378(8) . ?
N013 C02V 1.346(8) . ?
N013 C03O 1.371(9) . ?
N014 C02Q 1.355(9) . ?
N014 C03G 1.353(9) . ?
N015 C01L 1.128(9) . ?
N016 C01T 1.320(9) . ?
N016 C03U 1.359(9) . ?
F017 B041 1.374(10) . ?
C018 C028 1.469(9) . ?
C018 C02S 1.374(9) . ?
C019 C01V 1.404(9) . ?
C01A C01B 1.451(10) . ?
C01A C01P 1.411(9) . ?
C01B C01N 1.397(9) . ?
C01C C01J 1.476(9) . ?
C01C C01R 1.384(9) . ?
C01D C01E 1.437(9) . ?
C01D C02B 1.367(9) . ?
C01E C01Z 1.410(9) . ?
C01F C024 1.368(9) . ?
C01F C02F 1.424(10) . ?
C01G C01U 1.384(9) . ?
C01G C01Y 1.462(9) . ?
C01H C01T 1.515(9) . ?
C01H C025 1.374(9) . ?
N01I C029 1.345(9) . ?
N01I C03Q 1.363(9) . ?
C01J C01O 1.416(9) . ?
C01K C01M 1.461(10) . ?
C01K C02I 1.373(9) . ?
C01L C03H 1.469(11) . ?
C01M C01P 1.365(9) . ?
C01N C02A 1.404(10) . ?
C01O C02P 1.394(9) . ?
C01Q C01W 1.457(10) . ?
C01Q C02U 1.398(9) . ?
C01R C022 1.387(8) . ?
C01S C02K 1.462(10) . ?
C01S C02T 1.412(10) . ?
C01T C020 1.424(10) . ?
C01U C02A 1.384(9) . ?
C01V C02P 1.387(10) . ?
C01W C024 1.392(9) . ?
C01X C021 1.470(11) . ?
C01X C031 1.386(10) . ?
C01Y C02J 1.408(10) . ?
C01Z C022 1.390(9) . ?
C020 C027 1.391(10) . ?
C021 C03B 1.366(9) . ?
C023 C02V 1.489(10) . ?
C023 C02Z 1.404(9) . ?
C025 C037 1.407(10) . ?
C026 C029 1.474(9) . ?
C026 C03F 1.388(9) . ?
C027 C03I 1.388(10) . ?
C028 C031 1.375(9) . ?
C029 C03S 1.392(10) . ?
C02B C02M 1.357(9) . ?
C02C C02H 1.390(11) . ?
C02C C02T 1.404(11) . ?
C02D C02G 1.413(10) . ?
C02D C02O 1.348(10) . ?
C02E C02M 1.466(9) . ?
C02E C030 1.394(9) . ?
C02F C02H 1.401(9) . ?
C02I C037 1.383(10) . ?
C02J C02O 1.402(9) . ?
C02K C02Y 1.363(10) . ?
C02L C02R 1.456(10) . ?
C02L C03J 1.401(10) . ?
C02N C02V 1.391(9) . ?
C02N C03D 1.392(9) . ?
C02Q C02W 1.393(10) . ?
C02Q C032 1.470(10) . ?
C02R C03T 1.382(10) . ?
C02S C035 1.400(9) . ?
C02U C039 1.367(10) . ?
C02W C03C 1.388(10) . ?
C02X C03R 1.347(10) . ?
C02Y C03L 1.389(10) . ?
C02Z C033 1.373(10) . ?
C030 C033 1.414(10) . ?
C032 C036 1.388(10) . ?
C034 C03A 1.394(11) . ?
C035 C03F 1.405(9) . ?
C036 C039 1.402(10) . ?
N038 C03N 1.131(10) . ?
C03A C03L 1.364(11) . ?
C03B C03K 1.366(11) . ?
C03C C03E 1.403(10) . ?
C03D C03W 1.372(9) . ?
C03E C03G 1.388(10) . ?
C03I C03U 1.378(11) . ?
C03J C03P 1.380(11) . ?
C03K C03T 1.431(11) . ?
C03M C03Q 1.354(11) . ?
C03M C03X 1.383(11) . ?
C03N C040 1.441(12) . ?
C03O C03W 1.395(10) . ?
C03P C03R 1.406(11) . ?
C03S C03X 1.393(10) . ?
N042 C043 1.130(18) . ?
C043 C044 1.479(19) . ?
N045 C047 1.139(16) . ?
C046 C047 1.371(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe01 N00K 80.8(2) . . ?
N00C Fe01 N00N 174.9(2) . . ?
N00C Fe01 N00P 101.1(2) . . ?
N00C Fe01 N00S 79.2(2) . . ?
N00C Fe01 N00X 98.8(2) . . ?
N00K Fe01 N00S 160.0(2) . . ?
N00N Fe01 N00K 94.3(2) . . ?
N00N Fe01 N00P 79.9(2) . . ?
N00N Fe01 N00S 105.7(2) . . ?
N00N Fe01 N00X 80.1(2) . . ?
N00P Fe01 N00K 87.9(2) . . ?
N00P Fe01 N00S 96.5(2) . . ?
N00P Fe01 N00X 160.0(2) . . ?
N00X Fe01 N00K 94.6(2) . . ?
N00X Fe01 N00S 87.9(2) . . ?
N00M Fe02 N00L 87.2(2) . . ?
N00M Fe02 N00Y 95.1(2) . . ?
N00U Fe02 N00L 104.7(3) . . ?
N00U Fe02 N00M 79.6(3) . . ?
N00U Fe02 N00Y 95.1(2) . . ?
N00U Fe02 N00Z 80.2(2) . . ?
N00U Fe02 N012 174.4(2) . . ?
N00Y Fe02 N00L 160.1(2) . . ?
N00Z Fe02 N00L 96.4(2) . . ?
N00Z Fe02 N00M 159.7(3) . . ?
N00Z Fe02 N00Y 88.2(2) . . ?
N012 Fe02 N00L 80.8(2) . . ?
N012 Fe02 N00M 99.8(2) . . ?
N012 Fe02 N00Y 79.4(2) . . ?
N012 Fe02 N00Z 100.5(2) . . ?
N00O Fe03 N00W 124.2(2) . . ?
N00O Fe03 N011 77.3(2) . . ?
N00O Fe03 N013 72.4(2) . . ?
N00O Fe03 N014 85.1(2) . . ?
N00Q Fe03 N00O 150.8(2) . . ?
N00Q Fe03 N00W 77.3(2) . . ?
N00Q Fe03 N011 120.4(2) . . ?
N00Q Fe03 N013 89.0(2) . . ?
N00Q Fe03 N014 72.6(2) . . ?
N00W Fe03 N011 102.1(2) . . ?
N00W Fe03 N013 91.7(2) . . ?
N00W Fe03 N014 149.8(2) . . ?
N011 Fe03 N013 149.5(2) . . ?
N011 Fe03 N014 90.6(2) . . ?
N013 Fe03 N014 90.8(2) . . ?
C01C N00C Fe01 119.7(4) . . ?
C01E N00C Fe01 120.4(4) . . ?
C01E N00C C01C 119.9(6) . . ?
C019 N00K Fe01 127.6(5) . . ?
C019 N00K C01J 118.2(6) . . ?
C01J N00K Fe01 114.0(4) . . ?
N00W N00L Fe02 137.4(4) . . ?
N00W N00L C01F 107.9(5) . . ?
C01F N00L Fe02 112.9(4) . . ?
C02L N00M Fe02 115.3(5) . . ?
C02X N00M Fe02 127.9(5) . . ?
C02X N00M C02L 116.6(6) . . ?
C01B N00N Fe01 118.3(5) . . ?
C01G N00N Fe01 119.8(5) . . ?
C01G N00N C01B 120.8(6) . . ?
C023 N00O Fe03 120.8(5) . . ?
C023 N00O C02E 121.0(6) . . ?
C02E N00O Fe03 116.4(4) . . ?
N00V N00P Fe01 138.9(4) . . ?
C01A N00P Fe01 116.5(5) . . ?
C01A N00P N00V 104.1(6) . . ?
C01Q N00Q Fe03 117.0(5) . . ?
C01Q N00Q C032 119.3(6) . . ?
C032 N00Q Fe03 121.4(5) . . ?
C01K N00R C01H 117.4(6) . . ?
N011 N00S Fe01 139.6(4) . . ?
C01D N00S Fe01 113.5(4) . . ?
C01D N00S N011 104.7(5) . . ?
N00Z N00T C028 111.4(5) . . ?
C021 N00U Fe02 118.6(5) . . ?
C02R N00U Fe02 121.0(5) . . ?
C02R N00U C021 119.6(6) . . ?
N00P N00V C01M 111.6(6) . . ?
N00L N00W Fe03 140.9(4) . . ?
N00L N00W C01W 106.4(6) . . ?
C01W N00W Fe03 112.4(5) . . ?
C01Y N00X Fe01 115.1(5) . . ?
C01Y N00X C02G 117.6(6) . . ?
C02G N00X Fe01 127.3(5) . . ?
C02K N00Y Fe02 115.2(4) . . ?
C034 N00Y Fe02 127.9(5) . . ?
C034 N00Y C02K 116.8(6) . . ?
N00T N00Z Fe02 138.0(5) . . ?
C01X N00Z Fe02 117.6(5) . . ?
C01X N00Z N00T 104.1(6) . . ?
C018 N010 C026 118.9(6) . . ?
N00S N011 Fe03 137.9(4) . . ?
N00S N011 C02M 107.4(5) . . ?
C02M N011 Fe03 113.1(4) . . ?
C01S N012 Fe02 120.9(5) . . ?
C01S N012 C02F 121.0(6) . . ?
C02F N012 Fe02 117.9(5) . . ?
C02V N013 Fe03 116.3(4) . . ?
C02V N013 C03O 117.0(6) . . ?
C03O N013 Fe03 126.6(4) . . ?
C02Q N014 Fe03 114.3(5) . . ?
C03G N014 Fe03 127.5(5) . . ?
C03G N014 C02Q 117.5(7) . . ?
C01T N016 C03U 118.0(7) . . ?
N010 C018 C028 116.8(5) . . ?
N010 C018 C02S 123.9(6) . . ?
C02S C018 C028 119.3(6) . . ?
N00K C019 C01V 121.8(6) . . ?
N00P C01A C01B 113.1(6) . . ?
N00P C01A C01P 112.4(6) . . ?
C01P C01A C01B 134.5(6) . . ?
N00N C01B C01A 111.0(6) . . ?
N00N C01B C01N 120.1(7) . . ?
C01N C01B C01A 128.8(7) . . ?
N00C C01C C01J 110.4(6) . . ?
N00C C01C C01R 121.5(5) . . ?
C01R C01C C01J 128.1(6) . . ?
N00S C01D C01E 114.1(5) . . ?
N00S C01D C02B 113.9(6) . . ?
C02B C01D C01E 132.0(6) . . ?
N00C C01E C01D 111.2(6) . . ?
N00C C01E C01Z 120.2(6) . . ?
C01Z C01E C01D 128.6(6) . . ?
N00L C01F C02F 113.6(6) . . ?
C024 C01F N00L 109.9(6) . . ?
C024 C01F C02F 136.5(7) . . ?
N00N C01G C01U 121.5(7) . . ?
N00N C01G C01Y 110.8(6) . . ?
C01U C01G C01Y 127.5(7) . . ?
N00R C01H C01T 115.6(6) . . ?
N00R C01H C025 122.6(6) . . ?
C025 C01H C01T 121.8(7) . . ?
C029 N01I C03Q 116.9(7) . . ?
N00K C01J C01C 114.5(6) . . ?
N00K C01J C01O 122.8(6) . . ?
C01O C01J C01C 122.7(6) . . ?
N00R C01K C01M 117.0(6) . . ?
N00R C01K C02I 122.9(7) . . ?
C02I C01K C01M 120.1(6) . . ?
N015 C01L C03H 177.2(8) . . ?
N00V C01M C01K 120.5(6) . . ?
C01P C01M N00V 107.2(6) . . ?
C01P C01M C01K 132.3(7) . . ?
C01B C01N C02A 117.8(7) . . ?
C02P C01O C01J 118.4(7) . . ?
C01M C01P C01A 104.7(6) . . ?
N00Q C01Q C01W 112.8(6) . . ?
N00Q C01Q C02U 121.2(7) . . ?
C02U C01Q C01W 125.9(7) . . ?
C01C C01R C022 119.0(6) . . ?
N012 C01S C02K 112.6(6) . . ?
N012 C01S C02T 122.7(7) . . ?
C02T C01S C02K 124.6(7) . . ?
N016 C01T C01H 116.5(7) . . ?
N016 C01T C020 123.0(7) . . ?
C020 C01T C01H 120.4(7) . . ?
C02A C01U C01G 118.4(7) . . ?
C02P C01V C019 120.2(6) . . ?
N00W C01W C01Q 118.6(7) . . ?
N00W C01W C024 110.7(6) . . ?
C024 C01W C01Q 130.7(6) . . ?
N00Z C01X C021 112.0(7) . . ?
N00Z C01X C031 112.6(6) . . ?
C031 C01X C021 135.4(7) . . ?
N00X C01Y C01G 113.8(6) . . ?
N00X C01Y C02J 121.8(7) . . ?
C02J C01Y C01G 124.4(6) . . ?
C022 C01Z C01E 119.6(6) . . ?
C027 C020 C01T 117.9(7) . . ?
N00U C021 C01X 110.5(6) . . ?
C03B C021 N00U 119.7(7) . . ?
C03B C021 C01X 129.4(8) . . ?
C01R C022 C01Z 119.8(6) . . ?
N00O C023 C02V 114.7(6) . . ?
N00O C023 C02Z 121.4(7) . . ?
C02Z C023 C02V 123.9(6) . . ?
C01F C024 C01W 105.1(6) . . ?
C01H C025 C037 119.3(7) . . ?
N010 C026 C029 117.5(6) . . ?
N010 C026 C03F 120.2(6) . . ?
C03F C026 C029 122.3(6) . . ?
C03I C027 C020 118.9(7) . . ?
N00T C028 C018 120.6(6) . . ?
N00T C028 C031 107.4(5) . . ?
C031 C028 C018 132.0(6) . . ?
N01I C029 C026 116.4(6) . . ?
N01I C029 C03S 121.4(7) . . ?
C03S C029 C026 122.2(7) . . ?
C01U C02A C01N 121.4(7) . . ?
C02M C02B C01D 102.8(6) . . ?
C02H C02C C02T 120.7(8) . . ?
C02O C02D C02G 119.8(7) . . ?
N00O C02E C02M 113.9(6) . . ?
N00O C02E C030 120.6(6) . . ?
C030 C02E C02M 125.5(6) . . ?
N012 C02F C01F 113.1(6) . . ?
N012 C02F C02H 118.9(6) . . ?
C02H C02F C01F 128.1(7) . . ?
N00X C02G C02D 122.3(7) . . ?
C02C C02H C02F 120.0(7) . . ?
C01K C02I C037 120.1(7) . . ?
C02O C02J C01Y 119.5(7) . . ?
N00Y C02K C01S 111.5(6) . . ?
C02Y C02K N00Y 122.1(6) . . ?
C02Y C02K C01S 126.4(7) . . ?
N00M C02L C02R 112.2(6) . . ?
N00M C02L C03J 121.5(7) . . ?
C03J C02L C02R 126.2(7) . . ?
N011 C02M C02E 116.9(6) . . ?
C02B C02M N011 111.2(6) . . ?
C02B C02M C02E 131.9(6) . . ?
C02V C02N C03D 118.0(6) . . ?
C02D C02O C02J 118.9(7) . . ?
C01V C02P C01O 118.5(6) . . ?
N014 C02Q C02W 121.1(7) . . ?
N014 C02Q C032 115.6(7) . . ?
C02W C02Q C032 123.2(7) . . ?
N00U C02R C02L 111.1(6) . . ?
N00U C02R C03T 122.2(7) . . ?
C03T C02R C02L 126.5(6) . . ?
C018 C02S C035 117.7(6) . . ?
C02C C02T C01S 116.4(8) . . ?
C039 C02U C01Q 119.3(7) . . ?
N013 C02V C023 113.8(5) . . ?
N013 C02V C02N 123.2(6) . . ?
C02N C02V C023 123.0(6) . . ?
C03C C02W C02Q 120.6(7) . . ?
C03R C02X N00M 125.5(8) . . ?
C02K C02Y C03L 119.9(7) . . ?
C033 C02Z C023 118.5(7) . . ?
C02E C030 C033 118.0(7) . . ?
C028 C031 C01X 104.6(6) . . ?
N00Q C032 C02Q 113.8(6) . . ?
N00Q C032 C036 121.7(7) . . ?
C036 C032 C02Q 124.5(7) . . ?
C02Z C033 C030 120.5(7) . . ?
N00Y C034 C03A 122.1(7) . . ?
C02S C035 C03F 119.3(6) . . ?
C032 C036 C039 117.7(7) . . ?
C02I C037 C025 117.5(7) . . ?
C02U C039 C036 120.8(7) . . ?
C03L C03A C034 119.8(7) . . ?
C03K C03B C021 121.3(8) . . ?
C02W C03C C03E 118.8(8) . . ?
C03W C03D C02N 120.7(6) . . ?
C03G C03E C03C 116.9(8) . . ?
C026 C03F C035 119.9(7) . . ?
N014 C03G C03E 124.9(7) . . ?
C03U C03I C027 119.4(7) . . ?
C03P C03J C02L 118.7(7) . . ?
C03B C03K C03T 118.9(7) . . ?
C03A C03L C02Y 119.3(8) . . ?
C03Q C03M C03X 117.9(7) . . ?
N038 C03N C040 178.5(11) . . ?
N013 C03O C03W 123.1(7) . . ?
C03J C03P C03R 120.2(7) . . ?
C03M C03Q N01I 125.2(8) . . ?
C02X C03R C03P 117.4(8) . . ?
C029 C03S C03X 119.9(8) . . ?
C02R C03T C03K 118.1(7) . . ?
N016 C03U C03I 122.8(8) . . ?
F007 B03V F006 110.9(6) . . ?
F007 B03V F00I 110.0(7) . . ?
F00B B03V F006 111.1(7) . . ?
F00B B03V F007 110.7(6) . . ?
F00B B03V F00I 108.8(7) . . ?
F00I B03V F006 105.3(6) . . ?
C03D C03W C03O 117.8(7) . . ?
C03M C03X C03S 118.7(8) . . ?
F005 B03Y F004 107.9(7) . . ?
F005 B03Y F008 108.2(6) . . ?
F008 B03Y F004 108.3(6) . . ?
F00A B03Y F004 110.1(6) . . ?
F00A B03Y F005 111.1(7) . . ?
F00A B03Y F008 111.1(8) . . ?
F009 B03Z F00E 108.6(6) . . ?
F009 B03Z F00G 110.8(8) . . ?
F009 B03Z F00H 110.7(7) . . ?
F00E B03Z F00G 111.6(7) . . ?
F00E B03Z F00H 107.8(7) . . ?
F00G B03Z F00H 107.3(6) . . ?
F00F B041 F00D 109.7(7) . . ?
F00J B041 F00D 110.5(6) . . ?
F00J B041 F00F 111.7(7) . . ?
F00J B041 F017 108.7(8) . . ?
F017 B041 F00D 106.9(7) . . ?
F017 B041 F00F 109.3(7) . . ?
N042 C043 C044 179.4(19) . . ?
N045 C047 C046 170(3) . . ?

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

data_TR_2017_Fe3_390nm_1_5mj_200ps
_database_code_depnum_ccdc_archive 'CCDC 1942299'
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.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_200ps 
;
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_1_5mj_200ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.334 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_200ps 
;
PROBLEM: Hirshfeld Test Diff for    C01X     --C031     .        7.2 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_200ps 
;
PROBLEM: FCF-based   Twin Law ( 1-1 0)[ 1-1 0] Est.d BASF       0.65 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT026_TR_2017_Fe3_390nm_1_5mj_200ps 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        47% Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_200ps_2 
;
PROBLEM: Hirshfeld Test Diff for    N00Q     --C01Q     .        5.2 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_TR_2017_Fe3_390nm_1_5mj_200ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C03S Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_200ps 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C043 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_200ps 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.159 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_200ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0091 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_200ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    265.440 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 04:37 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  0.3336
_diffrn_reflns_av_unetI/netI     0.5076
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.863
_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       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            170899
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.603
_diffrn_reflns_theta_min         1.866
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.863
_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                8447
_reflns_number_total             18068
_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         1.240
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0105(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   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         18068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2732
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      0.950
_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)+(0.1451P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2481
_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 0.66574(6) 0.58173(6) 0.85159(3) 0.0535(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75292(6) 0.42069(6) 0.62465(3) 0.0559(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90281(6) 0.69648(6) 0.73371(3) 0.0493(2) Uani 0.9 1 d . . P . .
F004 F 0.8662(3) 0.9514(3) 0.56829(14) 0.0727(9) Uani 1 1 d . . . . .
F005 F 0.8319(3) 0.9749(3) 0.47750(14) 0.0724(9) Uani 1 1 d . . . . .
F006 F 0.3852(3) 0.7318(3) 0.63949(16) 0.0841(11) Uani 1 1 d . . . . .
F007 F 0.2786(3) 0.6992(3) 0.55804(14) 0.0863(12) Uani 1 1 d . . . . .
F008 F 0.7073(3) 0.8888(3) 0.52376(16) 0.0801(10) Uani 1 1 d . . . . .
F009 F 0.8315(3) 0.1058(3) 0.84751(17) 0.0941(13) Uani 1 1 d . . . . .
F00A F 0.8290(3) 0.8247(3) 0.50393(17) 0.0949(13) Uani 1 1 d . . . . .
F00B F 0.4102(3) 0.6399(3) 0.56703(16) 0.0943(13) Uani 1 1 d . . . . .
N00C N 0.6631(3) 0.4685(3) 0.88868(17) 0.0526(11) Uani 1 1 d . . . . .
F00D F 1.4260(3) 0.8247(3) 0.87066(17) 0.0980(13) Uani 1 1 d . . . . .
F00E F 0.9447(4) 0.1091(3) 0.92044(17) 0.1055(15) Uani 1 1 d . . . . .
F00F F 1.2715(3) 0.7661(3) 0.8998(2) 0.0949(13) Uani 1 1 d . . . . .
F00G F 0.8043(3) 0.1533(3) 0.93194(19) 0.1032(14) Uani 1 1 d . . . . .
F00H F 0.9297(3) 0.2505(3) 0.89155(19) 0.0947(12) Uani 1 1 d . . . . .
F00I F 0.2829(3) 0.5825(3) 0.61741(17) 0.0935(12) Uani 1 1 d . . . . .
F00J F 1.3459(3) 0.9269(3) 0.90052(18) 0.0909(12) Uani 1 1 d . . . . .
N00K N 0.5414(3) 0.5638(3) 0.88995(17) 0.0544(11) Uani 1 1 d . . . . .
N00L N 0.7245(4) 0.5431(4) 0.64624(19) 0.0592(12) Uani 1 1 d . . . . .
N00M N 0.8296(4) 0.4932(3) 0.56749(19) 0.0590(12) Uani 1 1 d . . . . .
N00N N 0.6592(3) 0.6975(3) 0.81886(19) 0.0556(11) Uani 1 1 d . . . . .
N00O N 1.0323(4) 0.6496(3) 0.74660(18) 0.0586(12) Uani 1 1 d . . . . .
N00P N 0.5769(4) 0.5266(3) 0.7833(2) 0.0593(12) Uani 1 1 d . . . . .
N00Q N 0.8355(4) 0.8081(4) 0.7226(2) 0.0646(13) Uani 1 1 d . . . . .
N00R N 0.4366(3) 0.2849(3) 0.67582(17) 0.0530(11) Uani 1 1 d . . . . .
N00S N 0.7903(3) 0.5573(3) 0.82788(18) 0.0527(11) Uani 1 1 d . . . . .
N00T N 0.6426(4) 0.3141(3) 0.71959(18) 0.0564(11) Uani 1 1 d . . . . .
H00T H 0.580816 0.312838 0.707787 0.068 Uiso 1 1 calc R . . . .
N00U N 0.8854(3) 0.4377(3) 0.6578(2) 0.0594(12) Uani 1 1 d . . . . .
N00V N 0.5259(3) 0.4389(3) 0.75809(18) 0.0554(11) Uani 1 1 d . . . . .
H00V H 0.532685 0.383865 0.769534 0.066 Uiso 1 1 calc R . . . .
N00W N 0.7775(3) 0.6313(3) 0.67279(19) 0.0587(12) Uani 1 1 d . . . . .
N00X N 0.7549(3) 0.6780(3) 0.90767(19) 0.0572(12) Uani 1 1 d . . . . .
N00Y N 0.7340(4) 0.2897(3) 0.58860(19) 0.0586(12) Uani 1 1 d . . . . .
N00Z N 0.7235(3) 0.3582(3) 0.69394(19) 0.0585(12) Uani 1 1 d . . . . .
N010 N 0.5129(3) 0.2549(3) 0.80287(19) 0.0565(11) Uani 1 1 d . . . . .
N011 N 0.8709(3) 0.6031(3) 0.80077(18) 0.0542(11) Uani 1 1 d . . . . .
N012 N 0.6204(3) 0.3934(3) 0.58731(18) 0.0531(11) Uani 1 1 d . . . . .
N013 N 1.0019(3) 0.7581(4) 0.6676(2) 0.0630(13) Uani 1 1 d . . . . .
N014 N 0.9933(4) 0.8249(4) 0.7955(2) 0.0622(12) Uani 1 1 d . . . . .
N015 N 1.1152(4) 0.4891(4) 0.9605(2) 0.0721(14) Uani 1 1 d . . . . .
N016 N 0.5076(4) 0.1312(4) 0.6765(2) 0.0688(14) Uani 1 1 d . . . . .
F017 F 1.4063(3) 0.8397(4) 0.96015(18) 0.1063(14) Uani 1 1 d . . . . .
C018 C 0.5913(4) 0.2201(4) 0.7997(2) 0.0501(12) Uani 1 1 d . . . . .
C019 C 0.4823(4) 0.6221(4) 0.8883(2) 0.0547(13) Uani 1 1 d . . . . .
H019 H 0.503142 0.682164 0.871451 0.066 Uiso 1 1 calc R . . . .
C01A C 0.5439(4) 0.5899(4) 0.7521(2) 0.0516(13) Uani 1 1 d . . . . .
C01B C 0.5896(4) 0.6894(4) 0.7725(2) 0.0557(14) Uani 1 1 d . . . . .
C01C C 0.5847(4) 0.4243(4) 0.9178(2) 0.0531(13) Uani 1 1 d . . . . .
C01D C 0.8162(4) 0.4878(4) 0.8570(2) 0.0554(14) Uani 1 1 d . . . . .
C01E C 0.7403(4) 0.4299(4) 0.8886(2) 0.0528(13) Uani 1 1 d . . . . .
C01F C 0.6393(4) 0.5528(4) 0.6170(2) 0.0551(14) Uani 1 1 d . . . . .
C01G C 0.7080(4) 0.7835(4) 0.8456(2) 0.0543(13) Uani 1 1 d . . . . .
C01H C 0.3760(4) 0.2022(4) 0.6465(2) 0.0573(14) Uani 1 1 d . . . . .
N01I N 0.3594(4) 0.3285(4) 0.8095(2) 0.0750(15) Uani 1 1 d . . . . .
C01J C 0.5121(4) 0.4800(4) 0.9157(2) 0.0550(14) Uani 1 1 d . . . . .
C01K C 0.3985(4) 0.3594(4) 0.6794(2) 0.0536(13) Uani 1 1 d . . . . .
C01L C 1.1010(5) 0.5633(5) 0.9630(2) 0.0642(15) Uani 1 1 d . . . . .
C01M C 0.4618(4) 0.4457(4) 0.7123(2) 0.0561(14) Uani 1 1 d . . . . .
C01N C 0.5699(4) 0.7727(4) 0.7529(2) 0.0554(14) Uani 1 1 d . . . . .
H01N H 0.523150 0.768981 0.721030 0.066 Uiso 1 1 calc R . . . .
C01O C 0.4225(4) 0.4513(4) 0.9390(2) 0.0555(13) Uani 1 1 d . . . . .
H01O H 0.403486 0.391778 0.956566 0.067 Uiso 1 1 calc R . . . .
C01P C 0.4714(4) 0.5428(4) 0.7084(2) 0.0512(13) Uani 1 1 d . . . . .
H01P H 0.436297 0.571311 0.681701 0.061 Uiso 1 1 calc R . . . .
C01Q C 0.7620(5) 0.7929(4) 0.6796(2) 0.0587(14) Uani 1 1 d . . . . .
C01R C 0.5818(4) 0.3424(4) 0.9451(2) 0.0553(13) Uani 1 1 d . . . . .
H01R H 0.526793 0.312998 0.964894 0.066 Uiso 1 1 calc R . . . .
C01S C 0.5753(4) 0.3080(4) 0.5595(2) 0.0575(14) Uani 1 1 d . . . . .
C01T C 0.4217(4) 0.1200(4) 0.6438(2) 0.0559(14) Uani 1 1 d . . . . .
C01U C 0.6913(4) 0.8682(4) 0.8280(2) 0.0581(14) Uani 1 1 d . . . . .
H01U H 0.726309 0.929000 0.846870 0.070 Uiso 1 1 calc R . . . .
C01V C 0.3913(4) 0.5959(5) 0.9109(2) 0.0633(15) Uani 1 1 d . . . . .
H01V H 0.350209 0.637314 0.908564 0.076 Uiso 1 1 calc R . . . .
C01W C 0.7233(4) 0.6936(4) 0.6575(2) 0.0553(14) Uani 1 1 d . . . . .
C01X C 0.8022(4) 0.3439(5) 0.7259(3) 0.0634(16) Uani 1 1 d . . . . .
C01Y C 0.7697(4) 0.7726(4) 0.8961(2) 0.0556(14) Uani 1 1 d . . . . .
C01Z C 0.7407(4) 0.3471(4) 0.9156(2) 0.0566(14) Uani 1 1 d . . . . .
H01Z H 0.795388 0.321660 0.914959 0.068 Uiso 1 1 calc R . . . .
C020 C 0.3734(5) 0.0364(4) 0.6087(2) 0.0618(15) Uani 1 1 d . . . . .
H020 H 0.312760 0.031090 0.585688 0.074 Uiso 1 1 calc R . . . .
C021 C 0.8989(4) 0.3888(4) 0.7057(2) 0.0619(15) Uani 1 1 d . . . . .
C022 C 0.6599(4) 0.3021(4) 0.9436(2) 0.0569(14) Uani 1 1 d . . . . .
H022 H 0.657760 0.244301 0.961632 0.068 Uiso 1 1 calc R . . . .
C023 C 1.1138(4) 0.6903(4) 0.7210(2) 0.0577(14) Uani 1 1 d . . . . .
C024 C 0.6364(4) 0.6467(4) 0.6230(2) 0.0585(14) Uani 1 1 d . . . . .
H024 H 0.586313 0.672960 0.607053 0.070 Uiso 1 1 calc R . . . .
C025 C 0.2824(4) 0.1942(4) 0.6216(2) 0.0602(14) Uani 1 1 d . . . . .
H025 H 0.242928 0.135296 0.601995 0.072 Uiso 1 1 calc R . . . .
C026 C 0.4362(4) 0.2057(4) 0.8316(2) 0.0551(13) Uani 1 1 d . . . . .
C027 C 0.4168(5) -0.0381(4) 0.6086(3) 0.0636(15) Uani 1 1 d . . . . .
H027 H 0.385924 -0.095872 0.586017 0.076 Uiso 1 1 calc R . . . .
C028 C 0.6682(5) 0.2718(4) 0.7659(2) 0.0564(14) Uani 1 1 d . . . . .
C029 C 0.3509(4) 0.2445(5) 0.8331(2) 0.0607(14) Uani 1 1 d . . . . .
C02A C 0.6207(5) 0.8607(4) 0.7814(2) 0.0626(15) Uani 1 1 d . . . . .
H02A H 0.607333 0.917592 0.768999 0.075 Uiso 1 1 calc R . . . .
C02B C 0.9129(4) 0.4872(4) 0.8497(2) 0.0528(13) Uani 1 1 d . . . . .
H02B H 0.948809 0.446428 0.865479 0.063 Uiso 1 1 calc R . . . .
C02C C 0.4295(5) 0.3556(5) 0.5334(2) 0.0686(16) Uani 1 1 d . . . . .
H02C H 0.362684 0.341540 0.515690 0.082 Uiso 1 1 calc R . . . .
C02D C 0.8756(4) 0.7357(5) 0.9903(2) 0.0609(15) Uani 1 1 d . . . . .
H02D H 0.909829 0.721210 1.023240 0.073 Uiso 1 1 calc R . . . .
C02E C 1.0391(4) 0.5963(4) 0.7909(2) 0.0575(14) Uani 1 1 d . . . . .
C02F C 0.5752(4) 0.4657(4) 0.5871(2) 0.0565(14) Uani 1 1 d . . . . .
C02G C 0.8059(4) 0.6610(5) 0.9550(2) 0.0620(15) Uani 1 1 d . . . . .
H02G H 0.794185 0.595967 0.964947 0.074 Uiso 1 1 calc R . . . .
C02H C 0.4782(4) 0.4471(5) 0.5597(2) 0.0619(15) Uani 1 1 d . . . . .
H02H H 0.445696 0.495826 0.558829 0.074 Uiso 1 1 calc R . . . .
C02I C 0.3053(4) 0.3566(4) 0.6545(2) 0.0626(15) Uani 1 1 d . . . . .
H02I H 0.282446 0.411571 0.657606 0.075 Uiso 1 1 calc R . . . .
C02J C 0.8394(4) 0.8495(5) 0.9286(2) 0.0582(14) Uani 1 1 d . . . . .
H02J H 0.850025 0.914283 0.918359 0.070 Uiso 1 1 calc R . . . .
C02K C 0.6387(4) 0.2458(4) 0.5612(2) 0.0572(14) Uani 1 1 d . . . . .
C02L C 0.9328(5) 0.5219(5) 0.5811(2) 0.0651(16) Uani 1 1 d . . . . .
C02M C 0.9439(4) 0.5595(4) 0.8143(2) 0.0532(13) Uani 1 1 d . . . . .
C02N C 1.1649(5) 0.7845(4) 0.6374(2) 0.0651(16) Uani 1 1 d . . . . .
H02N H 1.230716 0.778955 0.644275 0.078 Uiso 1 1 calc R . . . .
C02O C 0.8924(5) 0.8298(5) 0.9756(3) 0.0647(15) Uani 1 1 d . . . . .
H02O H 0.940450 0.881207 0.997798 0.078 Uiso 1 1 calc R . . . .
C02P C 0.3613(4) 0.5102(4) 0.9363(2) 0.0603(14) Uani 1 1 d . . . . .
H02P H 0.299565 0.491769 0.951901 0.072 Uiso 1 1 calc R . . . .
C02Q C 0.9598(5) 0.9042(4) 0.7933(3) 0.0634(15) Uani 1 1 d . . . . .
C02R C 0.9642(4) 0.4806(4) 0.6318(2) 0.0627(15) Uani 1 1 d . . . . .
C02S C 0.6018(5) 0.1408(4) 0.8280(2) 0.0642(15) Uani 1 1 d . . . . .
H02S H 0.659902 0.120639 0.826871 0.077 Uiso 1 1 calc R . . . .
C02T C 0.4776(5) 0.2854(5) 0.5328(2) 0.0670(16) Uani 1 1 d . . . . .
H02T H 0.444952 0.223454 0.514672 0.080 Uiso 1 1 calc R . . . .
C02U C 0.7310(5) 0.8700(5) 0.6595(2) 0.0641(15) Uani 1 1 d . . . . .
H02U H 0.679300 0.859442 0.629314 0.077 Uiso 1 1 calc R . . . .
C02V C 1.0942(4) 0.7478(4) 0.6728(3) 0.0625(15) Uani 1 1 d . . . . .
C02W C 0.9963(4) 0.9806(4) 0.8328(3) 0.0650(16) Uani 1 1 d . . . . .
H02W H 0.970991 1.034232 0.830319 0.078 Uiso 1 1 calc R . . . .
C02X C 0.7925(5) 0.5238(5) 0.5203(3) 0.0657(16) Uani 1 1 d . . . . .
H02X H 0.721938 0.501102 0.509574 0.079 Uiso 1 1 calc R . . . .
C02Y C 0.6113(5) 0.1516(5) 0.5385(2) 0.0714(17) Uani 1 1 d . . . . .
H02Y H 0.544494 0.121844 0.521455 0.086 Uiso 1 1 calc R . . . .
C02Z C 1.2069(4) 0.6777(5) 0.7390(3) 0.0665(16) Uani 1 1 d . . . . .
H02Z H 1.263761 0.705121 0.720166 0.080 Uiso 1 1 calc R . . . .
C030 C 1.1298(4) 0.5834(5) 0.8110(2) 0.0619(15) Uani 1 1 d . . . . .
H030 H 1.134303 0.546775 0.842518 0.074 Uiso 1 1 calc R . . . .
C031 C 0.7715(4) 0.2891(4) 0.7709(2) 0.0560(14) Uani 1 1 d . . . . .
H031 H 0.812121 0.268458 0.798625 0.067 Uiso 1 1 calc R . . . .
C032 C 0.8799(4) 0.8980(5) 0.7467(2) 0.0612(15) Uani 1 1 d . . . . .
C033 C 1.2141(5) 0.6248(5) 0.7846(2) 0.0641(15) Uani 1 1 d . . . . .
H033 H 1.276874 0.616470 0.797964 0.077 Uiso 1 1 calc R . . . .
C034 C 0.8002(5) 0.2390(4) 0.5901(2) 0.0610(15) Uani 1 1 d . . . . .
H034 H 0.866558 0.268342 0.607845 0.073 Uiso 1 1 calc R . . . .
C035 C 0.5250(5) 0.0920(5) 0.8580(3) 0.0685(16) Uani 1 1 d . . . . .
H035 H 0.528607 0.036472 0.877019 0.082 Uiso 1 1 calc R . . . .
C036 C 0.8512(5) 0.9764(5) 0.7286(3) 0.0678(17) Uani 1 1 d . . . . .
H036 H 0.881959 1.038975 0.746290 0.081 Uiso 1 1 calc R . . . .
C037 C 0.2440(5) 0.2721(5) 0.6246(2) 0.0645(15) Uani 1 1 d . . . . .
H037 H 0.179039 0.267931 0.607028 0.077 Uiso 1 1 calc R . . . .
N038 N 0.6344(5) 0.7807(5) 1.0039(3) 0.091(2) Uani 1 1 d . . . . .
C039 C 0.7770(5) 0.9621(5) 0.6842(3) 0.0684(16) Uani 1 1 d . . . . .
H039 H 0.757507 1.015399 0.670625 0.082 Uiso 1 1 calc R . . . .
C03A C 0.7748(6) 0.1453(5) 0.5665(3) 0.079(2) Uani 1 1 d . . . . .
H03A H 0.823835 0.112143 0.568450 0.094 Uiso 1 1 calc R . . . .
C03B C 0.9929(5) 0.3836(5) 0.7246(3) 0.0732(18) Uani 1 1 d . . . . .
H03B H 1.001769 0.348446 0.756186 0.088 Uiso 1 1 calc R . . . .
C03C C 1.0684(5) 0.9801(5) 0.8755(3) 0.0729(18) Uani 1 1 d . . . . .
H03C H 1.092601 1.032444 0.902718 0.087 Uiso 1 1 calc R . . . .
C03D C 1.1373(4) 0.8302(4) 0.5908(3) 0.0614(15) Uani 1 1 d . . . . .
H03D H 1.183284 0.853992 0.564666 0.074 Uiso 1 1 calc R . . . .
C03E C 1.1057(5) 0.9006(5) 0.8781(3) 0.0674(16) Uani 1 1 d . . . . .
H03E H 1.156818 0.897760 0.906275 0.081 Uiso 1 1 calc R . . . .
C03F C 0.4433(5) 0.1256(5) 0.8596(3) 0.0699(17) Uani 1 1 d . . . . .
H03F H 0.390857 0.093137 0.880448 0.084 Uiso 1 1 calc R . . . .
C03G C 1.0643(5) 0.8264(5) 0.8375(3) 0.0687(17) Uani 1 1 d . . . . .
H03G H 1.088180 0.771833 0.839552 0.082 Uiso 1 1 calc R . . . .
C03H C 1.0828(5) 0.6561(5) 0.9649(3) 0.0756(18) Uani 1 1 d . . . . .
H03H H 1.027581 0.655289 0.936494 0.113 Uiso 1 1 calc GR . . . .
H03N H 1.143772 0.706927 0.958030 0.113 Uiso 1 1 calc GR . . . .
H03V H 1.064902 0.668989 1.001516 0.113 Uiso 1 1 calc GR . . . .
C03I C 0.5056(5) -0.0257(5) 0.6422(3) 0.0717(17) Uani 1 1 d . . . . .
H03I H 0.536583 -0.075525 0.642830 0.086 Uiso 1 1 calc R . . . .
C03J C 0.9971(5) 0.5851(5) 0.5490(3) 0.0761(18) Uani 1 1 d . . . . .
H03J H 1.067819 0.605427 0.559103 0.091 Uiso 1 1 calc R . . . .
C03K C 1.0731(5) 0.4287(5) 0.6981(3) 0.0724(17) Uani 1 1 d . . . . .
H03K H 1.138065 0.426322 0.711963 0.087 Uiso 1 1 calc R . . . .
C03L C 0.6803(6) 0.1003(5) 0.5405(3) 0.0738(18) Uani 1 1 d . . . . .
H03L H 0.662531 0.036220 0.524447 0.089 Uiso 1 1 calc R . . . .
C03M C 0.1978(5) 0.3263(5) 0.8354(3) 0.0691(17) Uani 1 1 d . . . . .
H03M H 0.146515 0.356357 0.836074 0.083 Uiso 1 1 calc R . . . .
C03N C 0.6374(5) 0.8565(6) 0.9910(3) 0.0786(19) Uani 1 1 d . . . . .
C03O C 0.9772(5) 0.8028(5) 0.6224(3) 0.0761(19) Uani 1 1 d . . . . .
H03O H 0.911528 0.809055 0.616898 0.091 Uiso 1 1 calc R . . . .
C03P C 0.9556(5) 0.6171(5) 0.5022(3) 0.0783(19) Uani 1 1 d . . . . .
H03P H 0.998091 0.660768 0.480117 0.094 Uiso 1 1 calc R . . . .
C03Q C 0.2822(5) 0.3670(5) 0.8108(3) 0.0770(18) Uani 1 1 d . . . . .
H03Q H 0.287683 0.425992 0.793406 0.092 Uiso 1 1 calc R . . . .
C03R C 0.8515(5) 0.5861(5) 0.4869(3) 0.0738(18) Uani 1 1 d . . . . .
H03R H 0.822514 0.607422 0.454453 0.089 Uiso 1 1 calc R . . . .
C03S C 0.2665(5) 0.2000(6) 0.8580(3) 0.094(2) Uani 1 1 d . . . . .
H03S H 0.261261 0.140491 0.874810 0.113 Uiso 1 1 calc R . . . .
C03T C 1.0612(4) 0.4790(5) 0.6502(3) 0.0716(18) Uani 1 1 d . . . . .
H03T H 1.116854 0.510441 0.631241 0.086 Uiso 1 1 calc R . . . .
C03U C 0.5503(5) 0.0591(5) 0.6750(3) 0.0730(17) Uani 1 1 d . . . . .
H03U H 0.612527 0.066831 0.697080 0.088 Uiso 1 1 calc R . . . .
B03V B 0.3404(5) 0.6666(5) 0.5945(3) 0.0616(18) Uani 1 1 d . . . . .
C03W C 1.0427(5) 0.8399(5) 0.5836(3) 0.0725(18) Uani 1 1 d . . . . .
H03W H 1.022324 0.871427 0.552811 0.087 Uiso 1 1 calc R . . . .
C03X C 0.1903(5) 0.2399(6) 0.8590(3) 0.087(2) Uani 1 1 d . . . . .
H03X H 0.132338 0.207966 0.875940 0.105 Uiso 1 1 calc R . . . .
B03Y B 0.8087(5) 0.9081(5) 0.5177(3) 0.0608(17) Uani 1 1 d . . . . .
B03Z B 0.8774(7) 0.1547(6) 0.8975(3) 0.073(2) Uani 1 1 d . . . . .
C040 C 0.6396(6) 0.9535(5) 0.9747(3) 0.095(2) Uani 1 1 d . . . . .
H04A H 0.591882 0.948116 0.941383 0.142 Uiso 1 1 calc GR . . . .
H04B H 0.707525 0.989210 0.966817 0.142 Uiso 1 1 calc GR . . . .
H04C H 0.621001 0.987965 1.004782 0.142 Uiso 1 1 calc GR . . . .
B041 B 1.3594(6) 0.8391(6) 0.9066(3) 0.071(2) Uani 1 1 d . . . . .
N042 N 1.2026(8) 1.0021(12) 0.7492(5) 0.206(7) Uani 1 1 d . . . . .
C043 C 1.2664(10) 0.9701(9) 0.7527(4) 0.125(4) Uani 1 1 d . . . . .
C044 C 1.3510(10) 0.9285(8) 0.7558(4) 0.146(4) Uani 1 1 d . . . . .
H04D H 1.344187 0.886820 0.722450 0.219 Uiso 1 1 calc GR . . . .
H04E H 1.349797 0.890207 0.788547 0.219 Uiso 1 1 calc GR . . . .
H04F H 1.414771 0.980954 0.758568 0.219 Uiso 1 1 calc GR . . . .
N045 N 0.9938(7) 1.1962(8) 0.6512(8) 0.260(9) Uani 1 1 d . . . . .
C046 C 1.0591(8) 1.0540(7) 0.6514(5) 0.156(5) Uani 1 1 d . . . . .
H04G H 1.090356 1.053879 0.617314 0.235 Uiso 1 1 calc GR . . . .
H04H H 1.002787 0.994471 0.651492 0.235 Uiso 1 1 calc GR . . . .
H04I H 1.108925 1.057497 0.683501 0.235 Uiso 1 1 calc GR . . . .
C047 C 1.0244(8) 1.1329(9) 0.6542(8) 0.190(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 1.885(5) . ?
Fe01 N00K 2.019(4) . ?
Fe01 N00N 1.899(5) . ?
Fe01 N00P 1.962(5) . ?
Fe01 N00S 2.026(4) . ?
Fe01 N00X 1.967(5) . ?
Fe02 N00L 2.005(5) . ?
Fe02 N00M 1.976(5) . ?
Fe02 N00U 1.888(5) . ?
Fe02 N00Y 2.005(5) . ?
Fe02 N00Z 1.957(5) . ?
Fe02 N012 1.903(5) . ?
Fe03 N00O 2.124(5) . ?
Fe03 N00Q 2.118(5) . ?
Fe03 N00W 2.135(5) . ?
Fe03 N011 2.143(5) . ?
Fe03 N013 2.262(5) . ?
Fe03 N014 2.319(5) . ?
F004 B03Y 1.416(8) . ?
F005 B03Y 1.388(8) . ?
F006 B03V 1.391(8) . ?
F007 B03V 1.367(7) . ?
F008 B03Y 1.392(8) . ?
F009 B03Z 1.382(8) . ?
F00A B03Y 1.366(8) . ?
F00B B03V 1.384(7) . ?
N00C C01C 1.374(7) . ?
N00C C01E 1.364(6) . ?
F00D B041 1.405(8) . ?
F00E B03Z 1.388(8) . ?
F00F B041 1.354(9) . ?
F00G B03Z 1.390(9) . ?
F00H B03Z 1.382(9) . ?
F00I B03V 1.410(8) . ?
F00J B041 1.353(8) . ?
N00K C019 1.352(6) . ?
N00K C01J 1.353(7) . ?
N00L N00W 1.376(7) . ?
N00L C01F 1.372(7) . ?
N00M C02L 1.384(8) . ?
N00M C02X 1.350(7) . ?
N00N C01B 1.389(7) . ?
N00N C01G 1.343(7) . ?
N00O C023 1.345(7) . ?
N00O C02E 1.351(7) . ?
N00P N00V 1.353(6) . ?
N00P C01A 1.360(7) . ?
N00Q C01Q 1.353(7) . ?
N00Q C032 1.353(8) . ?
N00R C01H 1.373(7) . ?
N00R C01K 1.348(7) . ?
N00S N011 1.374(6) . ?
N00S C01D 1.360(6) . ?
N00T N00Z 1.350(6) . ?
N00T C028 1.362(7) . ?
N00U C021 1.404(7) . ?
N00U C02R 1.329(7) . ?
N00V C01M 1.379(7) . ?
N00W C01W 1.381(7) . ?
N00X C01Y 1.366(7) . ?
N00X C02G 1.358(7) . ?
N00Y C02K 1.384(7) . ?
N00Y C034 1.348(7) . ?
N00Z C01X 1.354(7) . ?
N010 C018 1.353(6) . ?
N010 C026 1.370(7) . ?
N011 C02M 1.375(6) . ?
N012 C01S 1.338(7) . ?
N012 C02F 1.381(7) . ?
N013 C02V 1.344(7) . ?
N013 C03O 1.355(7) . ?
N014 C02Q 1.369(7) . ?
N014 C03G 1.345(8) . ?
N015 C01L 1.155(7) . ?
N016 C01T 1.335(7) . ?
N016 C03U 1.357(7) . ?
F017 B041 1.394(9) . ?
C018 C028 1.462(8) . ?
C018 C02S 1.392(8) . ?
C019 C01V 1.395(7) . ?
C01A C01B 1.443(8) . ?
C01A C01P 1.397(7) . ?
C01B C01N 1.403(7) . ?
C01C C01J 1.478(7) . ?
C01C C01R 1.368(7) . ?
C01D C01E 1.448(7) . ?
C01D C02B 1.392(7) . ?
C01E C01Z 1.384(7) . ?
C01F C024 1.380(8) . ?
C01F C02F 1.438(8) . ?
C01G C01U 1.388(7) . ?
C01G C01Y 1.465(8) . ?
C01H C01T 1.520(8) . ?
C01H C025 1.358(8) . ?
N01I C029 1.337(8) . ?
N01I C03Q 1.364(7) . ?
C01J C01O 1.388(7) . ?
C01K C01M 1.460(8) . ?
C01K C02I 1.371(8) . ?
C01L C03H 1.445(8) . ?
C01M C01P 1.381(8) . ?
C01N C02A 1.387(8) . ?
C01O C02P 1.383(7) . ?
C01Q C01W 1.446(8) . ?
C01Q C02U 1.399(8) . ?
C01R C022 1.394(7) . ?
C01S C02K 1.446(8) . ?
C01S C02T 1.393(8) . ?
C01T C020 1.411(8) . ?
C01U C02A 1.403(8) . ?
C01V C02P 1.372(8) . ?
C01W C024 1.382(8) . ?
C01X C021 1.462(8) . ?
C01X C031 1.396(8) . ?
C01Y C02J 1.400(8) . ?
C01Z C022 1.385(8) . ?
C020 C027 1.392(8) . ?
C021 C03B 1.377(8) . ?
C023 C02V 1.504(8) . ?
C023 C02Z 1.401(8) . ?
C025 C037 1.396(8) . ?
C026 C029 1.474(7) . ?
C026 C03F 1.386(8) . ?
C027 C03I 1.377(8) . ?
C028 C031 1.387(8) . ?
C029 C03S 1.379(9) . ?
C02B C02M 1.370(8) . ?
C02C C02H 1.399(9) . ?
C02C C02T 1.383(9) . ?
C02D C02G 1.417(8) . ?
C02D C02O 1.377(8) . ?
C02E C02M 1.466(8) . ?
C02E C030 1.384(8) . ?
C02F C02H 1.397(8) . ?
C02I C037 1.401(8) . ?
C02J C02O 1.381(8) . ?
C02K C02Y 1.388(8) . ?
C02L C02R 1.467(8) . ?
C02L C03J 1.398(9) . ?
C02N C02V 1.379(8) . ?
C02N C03D 1.404(8) . ?
C02Q C02W 1.384(8) . ?
C02Q C032 1.488(8) . ?
C02R C03T 1.396(8) . ?
C02S C035 1.390(8) . ?
C02U C039 1.387(9) . ?
C02W C03C 1.373(9) . ?
C02X C03R 1.375(8) . ?
C02Y C03L 1.388(9) . ?
C02Z C033 1.375(8) . ?
C030 C033 1.390(8) . ?
C032 C036 1.384(8) . ?
C034 C03A 1.391(8) . ?
C035 C03F 1.380(8) . ?
C036 C039 1.384(9) . ?
N038 C03N 1.140(9) . ?
C03A C03L 1.366(9) . ?
C03B C03K 1.358(9) . ?
C03C C03E 1.404(8) . ?
C03D C03W 1.372(8) . ?
C03E C03G 1.386(9) . ?
C03I C03U 1.388(9) . ?
C03J C03P 1.377(9) . ?
C03K C03T 1.411(9) . ?
C03M C03Q 1.364(9) . ?
C03M C03X 1.371(9) . ?
C03N C040 1.464(10) . ?
C03O C03W 1.393(8) . ?
C03P C03R 1.400(9) . ?
C03S C03X 1.364(9) . ?
N042 C043 1.125(16) . ?
C043 C044 1.483(16) . ?
N045 C047 1.128(13) . ?
C046 C047 1.377(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 79.75(18) . . ?
N00C Fe01 N00N 174.34(18) . . ?
N00C Fe01 N00P 100.9(2) . . ?
N00C Fe01 N00S 79.81(17) . . ?
N00C Fe01 N00X 98.81(19) . . ?
N00K Fe01 N00S 159.56(18) . . ?
N00N Fe01 N00K 94.78(18) . . ?
N00N Fe01 N00P 80.2(2) . . ?
N00N Fe01 N00S 105.63(18) . . ?
N00N Fe01 N00X 80.1(2) . . ?
N00P Fe01 N00K 88.01(18) . . ?
N00P Fe01 N00S 96.38(18) . . ?
N00P Fe01 N00X 160.30(19) . . ?
N00X Fe01 N00K 94.82(18) . . ?
N00X Fe01 N00S 87.76(18) . . ?
N00M Fe02 N00L 87.38(19) . . ?
N00M Fe02 N00Y 94.96(18) . . ?
N00U Fe02 N00L 104.7(2) . . ?
N00U Fe02 N00M 80.0(2) . . ?
N00U Fe02 N00Y 95.2(2) . . ?
N00U Fe02 N00Z 80.5(2) . . ?
N00U Fe02 N012 174.6(2) . . ?
N00Y Fe02 N00L 160.1(2) . . ?
N00Z Fe02 N00L 96.00(18) . . ?
N00Z Fe02 N00M 160.4(2) . . ?
N00Z Fe02 N00Y 88.39(19) . . ?
N012 Fe02 N00L 80.6(2) . . ?
N012 Fe02 N00M 99.20(19) . . ?
N012 Fe02 N00Y 79.5(2) . . ?
N012 Fe02 N00Z 100.36(19) . . ?
N00O Fe03 N00W 123.98(17) . . ?
N00O Fe03 N011 77.26(17) . . ?
N00O Fe03 N013 72.43(17) . . ?
N00O Fe03 N014 85.05(17) . . ?
N00Q Fe03 N00O 150.8(2) . . ?
N00Q Fe03 N00W 77.60(19) . . ?
N00Q Fe03 N011 120.39(17) . . ?
N00Q Fe03 N013 89.02(17) . . ?
N00Q Fe03 N014 72.59(19) . . ?
N00W Fe03 N011 102.22(18) . . ?
N00W Fe03 N013 91.53(18) . . ?
N00W Fe03 N014 150.05(17) . . ?
N011 Fe03 N013 149.42(17) . . ?
N011 Fe03 N014 90.52(18) . . ?
N013 Fe03 N014 90.80(18) . . ?
C01C N00C Fe01 120.9(3) . . ?
C01E N00C Fe01 120.8(4) . . ?
C01E N00C C01C 118.3(5) . . ?
C019 N00K Fe01 126.8(4) . . ?
C019 N00K C01J 118.4(5) . . ?
C01J N00K Fe01 114.6(3) . . ?
N00W N00L Fe02 136.9(4) . . ?
C01F N00L Fe02 113.1(4) . . ?
C01F N00L N00W 107.9(4) . . ?
C02L N00M Fe02 114.3(4) . . ?
C02X N00M Fe02 127.4(4) . . ?
C02X N00M C02L 118.0(5) . . ?
C01B N00N Fe01 117.8(4) . . ?
C01G N00N Fe01 119.8(4) . . ?
C01G N00N C01B 121.4(5) . . ?
C023 N00O Fe03 120.9(4) . . ?
C023 N00O C02E 120.4(5) . . ?
C02E N00O Fe03 116.7(4) . . ?
N00V N00P Fe01 139.2(4) . . ?
N00V N00P C01A 104.1(5) . . ?
C01A N00P Fe01 116.1(4) . . ?
C01Q N00Q Fe03 115.8(4) . . ?
C01Q N00Q C032 120.4(5) . . ?
C032 N00Q Fe03 121.5(4) . . ?
C01K N00R C01H 116.7(5) . . ?
N011 N00S Fe01 138.9(3) . . ?
C01D N00S Fe01 112.2(3) . . ?
C01D N00S N011 106.8(4) . . ?
N00Z N00T C028 111.9(5) . . ?
C021 N00U Fe02 118.4(4) . . ?
C02R N00U Fe02 121.1(4) . . ?
C02R N00U C021 119.5(5) . . ?
N00P N00V C01M 112.0(5) . . ?
N00L N00W Fe03 141.1(4) . . ?
N00L N00W C01W 105.9(5) . . ?
C01W N00W Fe03 112.6(4) . . ?
C01Y N00X Fe01 115.6(4) . . ?
C02G N00X Fe01 127.5(4) . . ?
C02G N00X C01Y 116.9(5) . . ?
C02K N00Y Fe02 114.3(4) . . ?
C034 N00Y Fe02 128.2(4) . . ?
C034 N00Y C02K 117.4(5) . . ?
N00T N00Z Fe02 138.6(4) . . ?
N00T N00Z C01X 104.6(5) . . ?
C01X N00Z Fe02 116.4(4) . . ?
C018 N010 C026 118.8(5) . . ?
N00S N011 Fe03 138.6(3) . . ?
N00S N011 C02M 107.0(4) . . ?
C02M N011 Fe03 112.8(3) . . ?
C01S N012 Fe02 120.2(4) . . ?
C01S N012 C02F 121.4(5) . . ?
C02F N012 Fe02 118.3(4) . . ?
C02V N013 Fe03 117.0(4) . . ?
C02V N013 C03O 116.2(5) . . ?
C03O N013 Fe03 126.8(4) . . ?
C02Q N014 Fe03 114.9(4) . . ?
C03G N014 Fe03 128.2(4) . . ?
C03G N014 C02Q 116.1(5) . . ?
C01T N016 C03U 118.0(6) . . ?
N010 C018 C028 116.7(5) . . ?
N010 C018 C02S 122.9(5) . . ?
C02S C018 C028 120.4(5) . . ?
N00K C019 C01V 121.4(5) . . ?
N00P C01A C01B 113.1(5) . . ?
N00P C01A C01P 112.1(5) . . ?
C01P C01A C01B 134.9(5) . . ?
N00N C01B C01A 111.6(5) . . ?
N00N C01B C01N 119.6(5) . . ?
C01N C01B C01A 128.8(6) . . ?
N00C C01C C01J 110.1(5) . . ?
C01R C01C N00C 121.6(5) . . ?
C01R C01C C01J 128.2(5) . . ?
N00S C01D C01E 115.7(5) . . ?
N00S C01D C02B 111.5(5) . . ?
C02B C01D C01E 132.9(5) . . ?
N00C C01E C01D 109.9(5) . . ?
N00C C01E C01Z 122.1(5) . . ?
C01Z C01E C01D 127.9(5) . . ?
N00L C01F C024 110.7(5) . . ?
N00L C01F C02F 114.5(5) . . ?
C024 C01F C02F 134.8(6) . . ?
N00N C01G C01U 121.4(6) . . ?
N00N C01G C01Y 111.4(5) . . ?
C01U C01G C01Y 126.9(5) . . ?
N00R C01H C01T 114.9(5) . . ?
C025 C01H N00R 122.9(5) . . ?
C025 C01H C01T 122.3(5) . . ?
C029 N01I C03Q 117.9(6) . . ?
N00K C01J C01C 114.0(5) . . ?
N00K C01J C01O 122.1(5) . . ?
C01O C01J C01C 123.9(5) . . ?
N00R C01K C01M 116.4(5) . . ?
N00R C01K C02I 123.5(5) . . ?
C02I C01K C01M 120.1(5) . . ?
N015 C01L C03H 178.8(7) . . ?
N00V C01M C01K 121.0(5) . . ?
N00V C01M C01P 106.8(5) . . ?
C01P C01M C01K 132.1(6) . . ?
C02A C01N C01B 118.0(6) . . ?
C02P C01O C01J 119.3(5) . . ?
C01M C01P C01A 105.0(5) . . ?
N00Q C01Q C01W 114.1(5) . . ?
N00Q C01Q C02U 120.4(6) . . ?
C02U C01Q C01W 125.5(6) . . ?
C01C C01R C022 119.7(5) . . ?
N012 C01S C02K 112.5(5) . . ?
N012 C01S C02T 121.4(5) . . ?
C02T C01S C02K 126.1(6) . . ?
N016 C01T C01H 116.6(5) . . ?
N016 C01T C020 122.9(5) . . ?
C020 C01T C01H 120.5(5) . . ?
C01G C01U C02A 117.6(6) . . ?
C02P C01V C019 119.9(5) . . ?
N00W C01W C01Q 118.1(5) . . ?
N00W C01W C024 111.4(5) . . ?
C024 C01W C01Q 130.5(5) . . ?
N00Z C01X C021 113.3(6) . . ?
N00Z C01X C031 111.8(5) . . ?
C031 C01X C021 134.9(6) . . ?
N00X C01Y C01G 112.8(5) . . ?
N00X C01Y C02J 122.6(5) . . ?
C02J C01Y C01G 124.6(5) . . ?
C01E C01Z C022 118.8(5) . . ?
C027 C020 C01T 118.5(6) . . ?
N00U C021 C01X 110.2(5) . . ?
C03B C021 N00U 119.9(6) . . ?
C03B C021 C01X 129.8(6) . . ?
C01Z C022 C01R 119.4(5) . . ?
N00O C023 C02V 114.0(5) . . ?
N00O C023 C02Z 121.1(5) . . ?
C02Z C023 C02V 125.0(5) . . ?
C01F C024 C01W 104.0(5) . . ?
C01H C025 C037 120.2(6) . . ?
N010 C026 C029 117.3(5) . . ?
N010 C026 C03F 119.8(5) . . ?
C03F C026 C029 122.8(5) . . ?
C03I C027 C020 118.2(6) . . ?
N00T C028 C018 120.5(5) . . ?
N00T C028 C031 107.2(5) . . ?
C031 C028 C018 132.3(5) . . ?
N01I C029 C026 116.4(5) . . ?
N01I C029 C03S 120.0(6) . . ?
C03S C029 C026 123.6(6) . . ?
C01N C02A C01U 122.0(6) . . ?
C02M C02B C01D 103.4(5) . . ?
C02T C02C C02H 120.8(6) . . ?
C02O C02D C02G 118.1(6) . . ?
N00O C02E C02M 113.1(5) . . ?
N00O C02E C030 120.8(5) . . ?
C030 C02E C02M 126.1(5) . . ?
N012 C02F C01F 111.9(5) . . ?
N012 C02F C02H 119.1(5) . . ?
C02H C02F C01F 129.1(5) . . ?
N00X C02G C02D 123.1(6) . . ?
C02F C02H C02C 119.0(6) . . ?
C01K C02I C037 119.5(6) . . ?
C02O C02J C01Y 119.1(6) . . ?
N00Y C02K C01S 113.0(5) . . ?
N00Y C02K C02Y 121.1(5) . . ?
C02Y C02K C01S 125.8(6) . . ?
N00M C02L C02R 113.0(5) . . ?
N00M C02L C03J 121.4(6) . . ?
C03J C02L C02R 125.6(6) . . ?
N011 C02M C02E 117.8(5) . . ?
C02B C02M N011 111.3(5) . . ?
C02B C02M C02E 130.9(5) . . ?
C02V C02N C03D 118.4(6) . . ?
C02D C02O C02J 120.0(6) . . ?
C01V C02P C01O 118.8(5) . . ?
N014 C02Q C02W 121.5(6) . . ?
N014 C02Q C032 114.0(5) . . ?
C02W C02Q C032 124.5(5) . . ?
N00U C02R C02L 110.7(5) . . ?
N00U C02R C03T 122.6(6) . . ?
C03T C02R C02L 126.6(6) . . ?
C035 C02S C018 118.2(5) . . ?
C02C C02T C01S 118.2(6) . . ?
C039 C02U C01Q 118.9(6) . . ?
N013 C02V C023 113.6(5) . . ?
N013 C02V C02N 124.1(6) . . ?
C02N C02V C023 122.2(5) . . ?
C03C C02W C02Q 121.2(6) . . ?
N00M C02X C03R 123.4(6) . . ?
C02K C02Y C03L 120.7(6) . . ?
C033 C02Z C023 118.5(6) . . ?
C02E C030 C033 119.1(6) . . ?
C028 C031 C01X 104.4(5) . . ?
N00Q C032 C02Q 114.7(5) . . ?
N00Q C032 C036 121.2(6) . . ?
C036 C032 C02Q 124.0(6) . . ?
C02Z C033 C030 120.1(6) . . ?
N00Y C034 C03A 122.3(6) . . ?
C03F C035 C02S 118.8(6) . . ?
C039 C036 C032 118.9(6) . . ?
C025 C037 C02I 117.3(6) . . ?
C036 C039 C02U 120.0(6) . . ?
C03L C03A C034 120.8(6) . . ?
C03K C03B C021 120.0(6) . . ?
C02W C03C C03E 118.5(6) . . ?
C03W C03D C02N 118.7(5) . . ?
C03G C03E C03C 116.9(6) . . ?
C035 C03F C026 121.4(6) . . ?
N014 C03G C03E 125.8(6) . . ?
C027 C03I C03U 120.5(6) . . ?
C03P C03J C02L 118.5(6) . . ?
C03B C03K C03T 120.9(6) . . ?
C03A C03L C02Y 117.6(7) . . ?
C03Q C03M C03X 116.9(6) . . ?
N038 C03N C040 179.2(8) . . ?
N013 C03O C03W 123.6(6) . . ?
C03J C03P C03R 120.7(6) . . ?
C03M C03Q N01I 124.3(6) . . ?
C02X C03R C03P 117.9(6) . . ?
C03X C03S C029 121.1(7) . . ?
C02R C03T C03K 117.1(6) . . ?
N016 C03U C03I 121.8(6) . . ?
F006 B03V F00I 105.2(5) . . ?
F007 B03V F006 113.0(5) . . ?
F007 B03V F00B 110.3(5) . . ?
F007 B03V F00I 109.1(6) . . ?
F00B B03V F006 112.4(6) . . ?
F00B B03V F00I 106.5(5) . . ?
C03D C03W C03O 118.8(6) . . ?
C03S C03X C03M 119.8(7) . . ?
F005 B03Y F004 107.8(5) . . ?
F005 B03Y F008 108.1(5) . . ?
F008 B03Y F004 108.5(5) . . ?
F00A B03Y F004 110.3(5) . . ?
F00A B03Y F005 111.5(5) . . ?
F00A B03Y F008 110.5(6) . . ?
F009 B03Z F00E 108.0(5) . . ?
F009 B03Z F00G 109.1(7) . . ?
F00E B03Z F00G 111.3(6) . . ?
F00H B03Z F009 112.6(6) . . ?
F00H B03Z F00E 108.4(7) . . ?
F00H B03Z F00G 107.4(5) . . ?
F00F B041 F00D 111.2(7) . . ?
F00F B041 F017 108.8(6) . . ?
F00J B041 F00D 110.5(6) . . ?
F00J B041 F00F 112.5(6) . . ?
F00J B041 F017 107.4(7) . . ?
F017 B041 F00D 106.2(6) . . ?
N042 C043 C044 178.6(13) . . ?
N045 C047 C046 173(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_1_5mj_10ns_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1942296'
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.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_10ns 
;
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_1_5mj_10ns 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.420 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: FCF-based   Twin Law ( 1-1 0)[ 1-1 0] Est.d BASF       0.88 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT026_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        41% Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT077_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT084_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.30 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Hirshfeld Test Diff for    C01V     --C02P     .        6.4 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Large Hirshfeld Difference N00O     --C023     .       0.17 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C03S Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C043 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.164 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01152 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT369_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C023     - C02V     .       1.53 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Large K Value in the Analysis of Variance ......    854.776 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT918_TR_2017_Fe3_390nm_1_5mj_10ns 
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          5 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 04:37 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  0.4197
_diffrn_reflns_av_unetI/netI     1.2648
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.850
_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       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            142870
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         1.820
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.850
_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                7242
_reflns_number_total             17708
_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         0.890
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.0082(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   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3918
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      0.942
_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)+(0.1711P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2979
_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 0.66582(7) 0.58196(7) 0.85161(4) 0.0542(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75267(7) 0.42038(8) 0.62474(4) 0.0570(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90287(8) 0.69621(8) 0.73381(4) 0.0510(3) Uani 0.9 1 d . . P . .
F004 F 0.8662(3) 0.9511(3) 0.56825(17) 0.0743(12) Uani 1 1 d . . . . .
F005 F 0.8321(3) 0.9749(3) 0.47747(16) 0.0750(12) Uani 1 1 d . . . . .
F006 F 0.3847(4) 0.7311(4) 0.6392(2) 0.0873(14) Uani 1 1 d . . . . .
F007 F 0.2793(4) 0.7004(4) 0.55764(18) 0.0894(15) Uani 1 1 d . . . . .
F008 F 0.7069(3) 0.8880(3) 0.52385(19) 0.0836(13) Uani 1 1 d . . . . .
F009 F 0.8317(4) 0.1064(4) 0.8471(2) 0.0992(16) Uani 1 1 d . . . . .
F00A F 0.8296(4) 0.8251(4) 0.5039(2) 0.0925(15) Uani 1 1 d . . . . .
F00B F 0.4110(4) 0.6413(4) 0.56717(19) 0.0954(16) Uani 1 1 d . . . . .
N00C N 0.6638(4) 0.4686(4) 0.8891(2) 0.0564(14) Uani 1 1 d . . . . .
F00D F 1.4255(4) 0.8237(4) 0.8713(2) 0.0992(17) Uani 1 1 d . . . . .
F00E F 0.9436(4) 0.1087(4) 0.9207(2) 0.1016(17) Uani 1 1 d . . . . .
F00F F 1.2705(4) 0.7655(4) 0.9001(3) 0.1051(18) Uani 1 1 d . . . . .
F00G F 0.8047(4) 0.1541(4) 0.9323(2) 0.1060(17) Uani 1 1 d . . . . .
F00H F 0.9295(4) 0.2506(4) 0.8906(2) 0.0957(15) Uani 1 1 d . . . . .
F00I F 0.2822(4) 0.5827(4) 0.6167(2) 0.0918(14) Uani 1 1 d . . . . .
F00J F 1.3456(4) 0.9264(3) 0.9005(2) 0.0925(15) Uani 1 1 d . . . . .
N00K N 0.5421(4) 0.5639(4) 0.8894(2) 0.0604(15) Uani 1 1 d . . . . .
N00L N 0.7246(5) 0.5436(4) 0.6458(2) 0.0604(15) Uani 1 1 d . . . . .
N00M N 0.8299(4) 0.4925(4) 0.5682(2) 0.0598(15) Uani 1 1 d . . . . .
N00N N 0.6582(4) 0.6961(4) 0.8184(2) 0.0574(14) Uani 1 1 d . . . . .
N00O N 1.0316(5) 0.6498(5) 0.7459(2) 0.0663(17) Uani 1 1 d . . . . .
N00P N 0.5781(4) 0.5289(4) 0.7828(2) 0.0590(15) Uani 1 1 d . . . . .
N00Q N 0.8358(5) 0.8075(5) 0.7230(3) 0.0669(17) Uani 1 1 d . . . . .
N00R N 0.4371(4) 0.2850(4) 0.6761(2) 0.0533(14) Uani 1 1 d . . . . .
N00S N 0.7899(4) 0.5576(4) 0.8278(2) 0.0563(14) Uani 1 1 d . . . . .
N00T N 0.6429(4) 0.3147(4) 0.7194(2) 0.0589(15) Uani 1 1 d . . . . .
H00T H 0.581232 0.313847 0.707616 0.071 Uiso 1 1 calc R . . . .
N00U N 0.8860(4) 0.4382(5) 0.6574(3) 0.0631(15) Uani 1 1 d . . . . .
N00V N 0.5255(4) 0.4390(4) 0.7579(2) 0.0564(14) Uani 1 1 d . . . . .
H00V H 0.531347 0.383957 0.769728 0.068 Uiso 1 1 calc R . . . .
N00W N 0.7762(4) 0.6302(5) 0.6726(2) 0.0605(15) Uani 1 1 d . . . . .
N00X N 0.7553(4) 0.6792(4) 0.9074(2) 0.0564(14) Uani 1 1 d . . . . .
N00Y N 0.7343(4) 0.2899(4) 0.5884(2) 0.0599(15) Uani 1 1 d . . . . .
N00Z N 0.7244(4) 0.3583(4) 0.6940(2) 0.0588(15) Uani 1 1 d . . . . .
N010 N 0.5130(4) 0.2550(4) 0.8032(2) 0.0599(15) Uani 1 1 d . . . . .
N011 N 0.8706(4) 0.6024(4) 0.8008(2) 0.0580(14) Uani 1 1 d . . . . .
N012 N 0.6203(4) 0.3929(4) 0.5875(2) 0.0521(13) Uani 1 1 d . . . . .
N013 N 1.0010(4) 0.7578(5) 0.6684(3) 0.0715(18) Uani 1 1 d . . . . .
N014 N 0.9928(5) 0.8252(5) 0.7947(3) 0.0692(17) Uani 1 1 d . . . . .
N015 N 1.1163(5) 0.4906(6) 0.9601(3) 0.0737(18) Uani 1 1 d . . . . .
N016 N 0.5087(5) 0.1324(5) 0.6756(3) 0.0680(16) Uani 1 1 d . . . . .
F017 F 1.4065(4) 0.8399(5) 0.9603(2) 0.1100(18) Uani 1 1 d . . . . .
C018 C 0.5911(5) 0.2204(5) 0.7999(3) 0.0521(16) Uani 1 1 d . . . . .
C019 C 0.4842(5) 0.6236(5) 0.8882(3) 0.0590(18) Uani 1 1 d . . . . .
H019 H 0.506244 0.684081 0.871813 0.071 Uiso 1 1 calc R . . . .
C01A C 0.5428(5) 0.5889(5) 0.7523(3) 0.0545(17) Uani 1 1 d . . . . .
C01B C 0.5897(5) 0.6897(5) 0.7721(3) 0.0548(17) Uani 1 1 d . . . . .
C01C C 0.5842(5) 0.4242(5) 0.9179(3) 0.0515(16) Uani 1 1 d . . . . .
C01D C 0.8173(5) 0.4884(5) 0.8562(3) 0.0551(17) Uani 1 1 d . . . . .
C01E C 0.7417(5) 0.4304(5) 0.8874(3) 0.0542(17) Uani 1 1 d . . . . .
C01F C 0.6393(5) 0.5538(5) 0.6164(3) 0.0551(17) Uani 1 1 d . . . . .
C01G C 0.7079(5) 0.7827(5) 0.8458(3) 0.0579(18) Uani 1 1 d . . . . .
C01H C 0.3769(5) 0.2023(5) 0.6467(3) 0.0562(17) Uani 1 1 d . . . . .
N01I N 0.3580(5) 0.3278(5) 0.8099(3) 0.0755(19) Uani 1 1 d . . . . .
C01J C 0.5124(5) 0.4795(5) 0.9159(3) 0.0576(18) Uani 1 1 d . . . . .
C01K C 0.3980(5) 0.3594(5) 0.6793(3) 0.0531(16) Uani 1 1 d . . . . .
C01L C 1.1010(5) 0.5624(6) 0.9639(3) 0.0628(19) Uani 1 1 d . . . . .
C01M C 0.4625(5) 0.4469(6) 0.7121(3) 0.061(2) Uani 1 1 d . . . . .
C01N C 0.5701(5) 0.7719(5) 0.7540(3) 0.0577(18) Uani 1 1 d . . . . .
H01N H 0.521817 0.767622 0.722822 0.069 Uiso 1 1 calc R . . . .
C01O C 0.4226(5) 0.4509(6) 0.9396(3) 0.0643(19) Uani 1 1 d . . . . .
H01O H 0.402540 0.391532 0.957261 0.077 Uiso 1 1 calc R . . . .
C01P C 0.4707(5) 0.5418(5) 0.7082(3) 0.0543(16) Uani 1 1 d . . . . .
H01P H 0.435333 0.570060 0.681547 0.065 Uiso 1 1 calc R . . . .
C01Q C 0.7620(6) 0.7940(6) 0.6791(3) 0.065(2) Uani 1 1 d . . . . .
C01R C 0.5816(5) 0.3420(5) 0.9451(2) 0.0527(16) Uani 1 1 d . . . . .
H01R H 0.526305 0.312213 0.964633 0.063 Uiso 1 1 calc R . . . .
C01S C 0.5757(5) 0.3090(6) 0.5596(3) 0.0611(18) Uani 1 1 d . . . . .
C01T C 0.4213(6) 0.1190(5) 0.6432(3) 0.0602(18) Uani 1 1 d . . . . .
C01U C 0.6918(5) 0.8670(6) 0.8281(3) 0.0605(19) Uani 1 1 d . . . . .
H01U H 0.727648 0.927618 0.846962 0.073 Uiso 1 1 calc R . . . .
C01V C 0.3924(6) 0.5982(5) 0.9105(3) 0.0627(19) Uani 1 1 d . . . . .
H01V H 0.351121 0.639438 0.907737 0.075 Uiso 1 1 calc R . . . .
C01W C 0.7232(6) 0.6926(5) 0.6576(3) 0.0579(18) Uani 1 1 d . . . . .
C01X C 0.8030(6) 0.3443(6) 0.7260(3) 0.066(2) Uani 1 1 d . . . . .
C01Y C 0.7698(5) 0.7709(5) 0.8961(3) 0.0549(17) Uani 1 1 d . . . . .
C01Z C 0.7403(5) 0.3477(5) 0.9160(3) 0.0549(17) Uani 1 1 d . . . . .
H01Z H 0.795106 0.322233 0.916155 0.066 Uiso 1 1 calc R . . . .
C020 C 0.3729(6) 0.0365(6) 0.6084(3) 0.067(2) Uani 1 1 d . . . . .
H020 H 0.311973 0.031440 0.585724 0.080 Uiso 1 1 calc R . . . .
C021 C 0.9007(5) 0.3906(6) 0.7054(3) 0.0633(19) Uani 1 1 d . . . . .
C022 C 0.6593(5) 0.3025(5) 0.9442(3) 0.0556(17) Uani 1 1 d . . . . .
H022 H 0.657510 0.245043 0.962554 0.067 Uiso 1 1 calc R . . . .
C023 C 1.1137(5) 0.6894(5) 0.7212(3) 0.0609(19) Uani 1 1 d . . . . .
C024 C 0.6361(5) 0.6459(5) 0.6237(3) 0.0579(18) Uani 1 1 d . . . . .
H024 H 0.585268 0.672156 0.608752 0.069 Uiso 1 1 calc R . . . .
C025 C 0.2813(6) 0.1926(6) 0.6215(3) 0.065(2) Uani 1 1 d . . . . .
H025 H 0.241291 0.133179 0.602691 0.078 Uiso 1 1 calc R . . . .
C026 C 0.4368(6) 0.2058(6) 0.8313(3) 0.0613(18) Uani 1 1 d . . . . .
C027 C 0.4162(6) -0.0382(6) 0.6077(3) 0.067(2) Uani 1 1 d . . . . .
H027 H 0.385376 -0.095422 0.584611 0.081 Uiso 1 1 calc R . . . .
C028 C 0.6689(5) 0.2719(5) 0.7657(3) 0.0550(17) Uani 1 1 d . . . . .
C029 C 0.3516(6) 0.2460(6) 0.8323(3) 0.0650(19) Uani 1 1 d . . . . .
C02A C 0.6209(5) 0.8611(5) 0.7813(3) 0.0607(18) Uani 1 1 d . . . . .
H02A H 0.608042 0.918102 0.768601 0.073 Uiso 1 1 calc R . . . .
C02B C 0.9117(5) 0.4867(5) 0.8499(3) 0.0542(17) Uani 1 1 d . . . . .
H02B H 0.946908 0.445462 0.865909 0.065 Uiso 1 1 calc R . . . .
C02C C 0.4297(6) 0.3573(7) 0.5328(3) 0.074(2) Uani 1 1 d . . . . .
H02C H 0.364213 0.345285 0.513643 0.089 Uiso 1 1 calc R . . . .
C02D C 0.8764(5) 0.7369(6) 0.9893(3) 0.0586(18) Uani 1 1 d . . . . .
H02D H 0.913370 0.722408 1.021184 0.070 Uiso 1 1 calc R . . . .
C02E C 1.0404(5) 0.5980(6) 0.7906(3) 0.0601(19) Uani 1 1 d . . . . .
C02F C 0.5758(5) 0.4650(6) 0.5875(3) 0.0602(18) Uani 1 1 d . . . . .
C02G C 0.8047(5) 0.6603(6) 0.9552(3) 0.0631(19) Uani 1 1 d . . . . .
H02G H 0.791273 0.595533 0.965864 0.076 Uiso 1 1 calc R . . . .
C02H C 0.4780(6) 0.4454(6) 0.5597(3) 0.065(2) Uani 1 1 d . . . . .
H02H H 0.445291 0.493938 0.559613 0.078 Uiso 1 1 calc R . . . .
C02I C 0.3054(5) 0.3565(5) 0.6541(3) 0.0619(19) Uani 1 1 d . . . . .
H02I H 0.282750 0.411606 0.656871 0.074 Uiso 1 1 calc R . . . .
C02J C 0.8405(5) 0.8502(5) 0.9288(3) 0.0597(18) Uani 1 1 d . . . . .
H02J H 0.852047 0.914940 0.918280 0.072 Uiso 1 1 calc R . . . .
C02K C 0.6389(6) 0.2452(5) 0.5611(3) 0.0608(19) Uani 1 1 d . . . . .
C02L C 0.9334(6) 0.5230(6) 0.5804(3) 0.065(2) Uani 1 1 d . . . . .
C02M C 0.9429(5) 0.5579(6) 0.8153(3) 0.0616(19) Uani 1 1 d . . . . .
C02N C 1.1652(5) 0.7838(5) 0.6368(3) 0.0619(19) Uani 1 1 d . . . . .
H02N H 1.230318 0.776504 0.643273 0.074 Uiso 1 1 calc R . . . .
C02O C 0.8916(5) 0.8293(5) 0.9765(3) 0.0611(18) Uani 1 1 d . . . . .
H02O H 0.937361 0.880304 1.000026 0.073 Uiso 1 1 calc R . . . .
C02P C 0.3633(5) 0.5128(6) 0.9363(3) 0.067(2) Uani 1 1 d . . . . .
H02P H 0.301860 0.495578 0.952172 0.081 Uiso 1 1 calc R . . . .
C02Q C 0.9593(6) 0.9034(5) 0.7932(3) 0.066(2) Uani 1 1 d . . . . .
C02R C 0.9640(5) 0.4811(6) 0.6314(3) 0.0619(19) Uani 1 1 d . . . . .
C02S C 0.6023(5) 0.1416(6) 0.8277(3) 0.0630(19) Uani 1 1 d . . . . .
H02S H 0.660275 0.121358 0.826106 0.076 Uiso 1 1 calc R . . . .
C02T C 0.4763(6) 0.2847(6) 0.5335(3) 0.074(2) Uani 1 1 d . . . . .
H02T H 0.442315 0.221761 0.516941 0.089 Uiso 1 1 calc R . . . .
C02U C 0.7319(6) 0.8699(5) 0.6594(3) 0.0631(19) Uani 1 1 d . . . . .
H02U H 0.679884 0.858998 0.629415 0.076 Uiso 1 1 calc R . . . .
C02V C 1.0948(6) 0.7483(5) 0.6723(3) 0.0643(19) Uani 1 1 d . . . . .
C02W C 0.9954(6) 0.9812(6) 0.8319(3) 0.070(2) Uani 1 1 d . . . . .
H02W H 0.969988 1.034813 0.829150 0.084 Uiso 1 1 calc R . . . .
C02X C 0.7934(6) 0.5245(5) 0.5210(3) 0.0644(19) Uani 1 1 d . . . . .
H02X H 0.722739 0.502119 0.510556 0.077 Uiso 1 1 calc R . . . .
C02Y C 0.6107(6) 0.1520(6) 0.5384(3) 0.069(2) Uani 1 1 d . . . . .
H02Y H 0.544279 0.122230 0.520946 0.083 Uiso 1 1 calc R . . . .
C02Z C 1.2061(6) 0.6783(6) 0.7390(3) 0.068(2) Uani 1 1 d . . . . .
H02Z H 1.262902 0.707073 0.720363 0.082 Uiso 1 1 calc R . . . .
C030 C 1.1304(5) 0.5842(6) 0.8113(3) 0.068(2) Uani 1 1 d . . . . .
H030 H 1.134786 0.548100 0.843074 0.081 Uiso 1 1 calc R . . . .
C031 C 0.7706(6) 0.2885(5) 0.7710(3) 0.0623(19) Uani 1 1 d . . . . .
H031 H 0.810478 0.267138 0.798818 0.075 Uiso 1 1 calc R . . . .
C032 C 0.8827(6) 0.9000(6) 0.7471(3) 0.0635(19) Uani 1 1 d . . . . .
C033 C 1.2142(6) 0.6248(6) 0.7842(3) 0.069(2) Uani 1 1 d . . . . .
H033 H 1.276804 0.615612 0.796870 0.082 Uiso 1 1 calc R . . . .
C034 C 0.8010(6) 0.2394(6) 0.5905(3) 0.0618(19) Uani 1 1 d . . . . .
H034 H 0.866985 0.269081 0.608756 0.074 Uiso 1 1 calc R . . . .
C035 C 0.5265(6) 0.0931(6) 0.8580(3) 0.0651(19) Uani 1 1 d . . . . .
H035 H 0.532160 0.038752 0.877588 0.078 Uiso 1 1 calc R . . . .
C036 C 0.8507(6) 0.9763(6) 0.7302(3) 0.069(2) Uani 1 1 d . . . . .
H036 H 0.877359 1.037948 0.749592 0.082 Uiso 1 1 calc R . . . .
C037 C 0.2441(6) 0.2727(6) 0.6242(3) 0.069(2) Uani 1 1 d . . . . .
H037 H 0.179584 0.269473 0.606330 0.082 Uiso 1 1 calc R . . . .
N038 N 0.6350(5) 0.7820(6) 1.0034(3) 0.090(2) Uani 1 1 d . . . . .
C039 C 0.7769(6) 0.9618(6) 0.6833(3) 0.072(2) Uani 1 1 d . . . . .
H039 H 0.758976 1.015154 0.668580 0.087 Uiso 1 1 calc R . . . .
C03A C 0.7768(7) 0.1455(6) 0.5670(3) 0.078(2) Uani 1 1 d . . . . .
H03A H 0.826022 0.112565 0.568645 0.094 Uiso 1 1 calc R . . . .
C03B C 0.9921(6) 0.3831(6) 0.7242(3) 0.072(2) Uani 1 1 d . . . . .
H03B H 1.000094 0.346657 0.755391 0.086 Uiso 1 1 calc R . . . .
C03C C 1.0689(6) 0.9805(6) 0.8749(4) 0.076(2) Uani 1 1 d . . . . .
H03C H 1.094729 1.034250 0.901083 0.091 Uiso 1 1 calc R . . . .
C03D C 1.1381(5) 0.8312(6) 0.5907(3) 0.0637(19) Uani 1 1 d . . . . .
H03D H 1.184957 0.857012 0.565384 0.076 Uiso 1 1 calc R . . . .
C03E C 1.1050(6) 0.9003(6) 0.8797(4) 0.075(2) Uani 1 1 d . . . . .
H03E H 1.154293 0.896959 0.908889 0.090 Uiso 1 1 calc R . . . .
C03F C 0.4407(6) 0.1238(6) 0.8599(3) 0.066(2) Uani 1 1 d . . . . .
H03F H 0.387408 0.090288 0.879871 0.079 Uiso 1 1 calc R . . . .
C03G C 1.0631(6) 0.8254(6) 0.8384(3) 0.072(2) Uani 1 1 d . . . . .
H03G H 1.085523 0.769972 0.840932 0.086 Uiso 1 1 calc R . . . .
C03H C 1.0832(6) 0.6556(6) 0.9647(3) 0.078(2) Uani 1 1 d . . . . .
H03H H 1.029365 0.654848 0.935343 0.116 Uiso 1 1 calc GR . . . .
H03N H 1.144823 0.706226 0.958597 0.116 Uiso 1 1 calc GR . . . .
H03V H 1.063242 0.668826 1.000714 0.116 Uiso 1 1 calc GR . . . .
C03I C 0.5056(6) -0.0269(6) 0.6418(3) 0.073(2) Uani 1 1 d . . . . .
H03I H 0.535413 -0.077644 0.643129 0.088 Uiso 1 1 calc R . . . .
C03J C 0.9974(6) 0.5864(6) 0.5487(3) 0.075(2) Uani 1 1 d . . . . .
H03J H 1.068058 0.607162 0.559020 0.090 Uiso 1 1 calc R . . . .
C03K C 1.0740(6) 0.4298(6) 0.6970(3) 0.075(2) Uani 1 1 d . . . . .
H03K H 1.139339 0.428105 0.710632 0.090 Uiso 1 1 calc R . . . .
C03L C 0.6822(7) 0.1013(6) 0.5416(3) 0.076(2) Uani 1 1 d . . . . .
H03L H 0.664418 0.036836 0.526082 0.091 Uiso 1 1 calc R . . . .
C03M C 0.1963(6) 0.3244(7) 0.8355(3) 0.073(2) Uani 1 1 d . . . . .
H03M H 0.143965 0.353246 0.835301 0.087 Uiso 1 1 calc R . . . .
C03N C 0.6365(6) 0.8564(8) 0.9915(4) 0.078(2) Uani 1 1 d . . . . .
C03O C 0.9756(6) 0.8001(6) 0.6226(3) 0.073(2) Uani 1 1 d . . . . .
H03O H 0.908961 0.803784 0.616403 0.088 Uiso 1 1 calc R . . . .
C03P C 0.9561(7) 0.6181(6) 0.5022(4) 0.083(3) Uani 1 1 d . . . . .
H03P H 0.998311 0.661285 0.479763 0.099 Uiso 1 1 calc R . . . .
C03Q C 0.2814(6) 0.3658(7) 0.8113(4) 0.082(2) Uani 1 1 d . . . . .
H03Q H 0.287039 0.425174 0.794315 0.098 Uiso 1 1 calc R . . . .
C03R C 0.8506(7) 0.5865(6) 0.4873(3) 0.077(2) Uani 1 1 d . . . . .
H03R H 0.820713 0.607732 0.455176 0.092 Uiso 1 1 calc R . . . .
C03S C 0.2657(6) 0.1988(7) 0.8573(4) 0.094(3) Uani 1 1 d . . . . .
H03S H 0.259847 0.137958 0.872562 0.113 Uiso 1 1 calc R . . . .
C03T C 1.0606(6) 0.4787(7) 0.6499(3) 0.075(2) Uani 1 1 d . . . . .
H03T H 1.115945 0.509947 0.630769 0.090 Uiso 1 1 calc R . . . .
C03U C 0.5514(7) 0.0594(6) 0.6739(3) 0.076(2) Uani 1 1 d . . . . .
H03U H 0.614339 0.067671 0.695395 0.091 Uiso 1 1 calc R . . . .
B03V B 0.3408(7) 0.6655(7) 0.5947(4) 0.065(2) Uani 1 1 d . . . . .
C03W C 1.0425(6) 0.8395(7) 0.5830(3) 0.081(2) Uani 1 1 d . . . . .
H03W H 1.021721 0.870558 0.552075 0.097 Uiso 1 1 calc R . . . .
C03X C 0.1904(6) 0.2400(7) 0.8598(4) 0.087(3) Uani 1 1 d . . . . .
H03X H 0.134237 0.209610 0.878584 0.105 Uiso 1 1 calc R . . . .
B03Y B 0.8085(7) 0.9079(7) 0.5175(4) 0.066(2) Uani 1 1 d . . . . .
B03Z B 0.8763(8) 0.1537(7) 0.8976(4) 0.074(3) Uani 1 1 d . . . . .
C040 C 0.6385(7) 0.9532(7) 0.9750(4) 0.092(3) Uani 1 1 d . . . . .
H04A H 0.597653 0.947952 0.939125 0.137 Uiso 1 1 calc GR . . . .
H04B H 0.707920 0.991946 0.972005 0.137 Uiso 1 1 calc GR . . . .
H04C H 0.611123 0.984469 1.002883 0.137 Uiso 1 1 calc GR . . . .
B041 B 1.3600(7) 0.8389(7) 0.9074(4) 0.073(3) Uani 1 1 d . . . . .
N042 N 1.2006(11) 0.9978(15) 0.7505(7) 0.205(8) Uani 1 1 d . . . . .
C043 C 1.2665(13) 0.9677(12) 0.7540(5) 0.135(5) Uani 1 1 d . . . . .
C044 C 1.3542(12) 0.9292(11) 0.7569(6) 0.153(5) Uani 1 1 d . . . . .
H04D H 1.351050 0.891518 0.722463 0.229 Uiso 1 1 calc GR . . . .
H04E H 1.352221 0.887592 0.788211 0.229 Uiso 1 1 calc GR . . . .
H04F H 1.416813 0.983281 0.762046 0.229 Uiso 1 1 calc GR . . . .
N045 N 0.9927(9) 1.1973(12) 0.6509(10) 0.278(12) Uani 1 1 d . . . . .
C046 C 1.0574(10) 1.0543(9) 0.6495(7) 0.181(7) Uani 1 1 d . . . . .
H04G H 1.085189 1.055292 0.614230 0.272 Uiso 1 1 calc GR . . . .
H04H H 1.000969 0.995008 0.650135 0.272 Uiso 1 1 calc GR . . . .
H04I H 1.109603 1.056162 0.680060 0.272 Uiso 1 1 calc GR . . . .
C047 C 1.0240(11) 1.1343(11) 0.6555(9) 0.188(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 1.894(6) . ?
Fe01 N00K 2.004(5) . ?
Fe01 N00N 1.887(6) . ?
Fe01 N00P 1.959(6) . ?
Fe01 N00S 2.020(5) . ?
Fe01 N00X 1.971(6) . ?
Fe02 N00L 2.012(6) . ?
Fe02 N00M 1.966(6) . ?
Fe02 N00U 1.894(6) . ?
Fe02 N00Y 2.003(6) . ?
Fe02 N00Z 1.951(5) . ?
Fe02 N012 1.900(5) . ?
Fe03 N00O 2.108(6) . ?
Fe03 N00Q 2.111(6) . ?
Fe03 N00W 2.154(6) . ?
Fe03 N011 2.146(6) . ?
Fe03 N013 2.243(6) . ?
Fe03 N014 2.310(7) . ?
F004 B03Y 1.420(10) . ?
F005 B03Y 1.387(10) . ?
F006 B03V 1.383(11) . ?
F007 B03V 1.390(10) . ?
F008 B03Y 1.395(10) . ?
F009 B03Z 1.381(11) . ?
F00A B03Y 1.362(10) . ?
F00B B03V 1.373(9) . ?
N00C C01C 1.383(8) . ?
N00C C01E 1.372(8) . ?
F00D B041 1.399(9) . ?
F00E B03Z 1.384(10) . ?
F00F B041 1.371(11) . ?
F00G B03Z 1.382(10) . ?
F00H B03Z 1.402(11) . ?
F00I B03V 1.391(10) . ?
F00J B041 1.356(10) . ?
N00K C019 1.356(8) . ?
N00K C01J 1.369(9) . ?
N00L N00W 1.356(8) . ?
N00L C01F 1.377(9) . ?
N00M C02L 1.382(9) . ?
N00M C02X 1.357(9) . ?
N00N C01B 1.383(9) . ?
N00N C01G 1.358(9) . ?
N00O C023 1.337(9) . ?
N00O C02E 1.352(9) . ?
N00P N00V 1.378(8) . ?
N00P C01A 1.330(8) . ?
N00Q C01Q 1.372(9) . ?
N00Q C032 1.388(10) . ?
N00R C01H 1.373(9) . ?
N00R C01K 1.356(8) . ?
N00S N011 1.369(8) . ?
N00S C01D 1.357(8) . ?
N00T N00Z 1.351(7) . ?
N00T C028 1.366(8) . ?
N00U C021 1.398(9) . ?
N00U C02R 1.320(9) . ?
N00V C01M 1.375(9) . ?
N00W C01W 1.369(8) . ?
N00X C01Y 1.325(9) . ?
N00X C02G 1.365(9) . ?
N00Y C02K 1.388(9) . ?
N00Y C034 1.351(9) . ?
N00Z C01X 1.351(9) . ?
N010 C018 1.347(8) . ?
N010 C026 1.357(9) . ?
N011 C02M 1.381(8) . ?
N012 C01S 1.321(9) . ?
N012 C02F 1.373(9) . ?
N013 C02V 1.360(9) . ?
N013 C03O 1.349(9) . ?
N014 C02Q 1.353(9) . ?
N014 C03G 1.371(10) . ?
N015 C01L 1.129(9) . ?
N016 C01T 1.345(9) . ?
N016 C03U 1.368(9) . ?
F017 B041 1.378(11) . ?
C018 C028 1.475(9) . ?
C018 C02S 1.384(9) . ?
C019 C01V 1.402(9) . ?
C01A C01B 1.458(10) . ?
C01A C01P 1.399(10) . ?
C01B C01N 1.374(9) . ?
C01C C01J 1.466(9) . ?
C01C C01R 1.370(9) . ?
C01D C01E 1.442(9) . ?
C01D C02B 1.360(9) . ?
C01E C01Z 1.396(9) . ?
C01F C024 1.360(10) . ?
C01F C02F 1.442(10) . ?
C01G C01U 1.380(10) . ?
C01G C01Y 1.468(10) . ?
C01H C01T 1.523(10) . ?
C01H C025 1.380(10) . ?
N01I C029 1.301(10) . ?
N01I C03Q 1.352(9) . ?
C01J C01O 1.395(9) . ?
C01K C01M 1.474(11) . ?
C01K C02I 1.367(9) . ?
C01L C03H 1.449(11) . ?
C01M C01P 1.354(10) . ?
C01N C02A 1.389(10) . ?
C01O C02P 1.397(9) . ?
C01Q C01W 1.468(11) . ?
C01Q C02U 1.373(10) . ?
C01R C022 1.381(9) . ?
C01S C02K 1.462(10) . ?
C01S C02T 1.409(10) . ?
C01T C020 1.396(11) . ?
C01U C02A 1.413(10) . ?
C01V C02P 1.373(10) . ?
C01W C024 1.376(10) . ?
C01X C021 1.483(10) . ?
C01X C031 1.409(10) . ?
C01Y C02J 1.429(10) . ?
C01Z C022 1.390(9) . ?
C020 C027 1.396(10) . ?
C021 C03B 1.353(10) . ?
C023 C02V 1.528(10) . ?
C023 C02Z 1.381(10) . ?
C025 C037 1.416(10) . ?
C026 C029 1.485(9) . ?
C026 C03F 1.404(10) . ?
C027 C03I 1.392(10) . ?
C028 C031 1.367(9) . ?
C029 C03S 1.404(11) . ?
C02B C02M 1.347(10) . ?
C02C C02H 1.366(11) . ?
C02C C02T 1.398(11) . ?
C02D C02G 1.428(10) . ?
C02D C02O 1.343(10) . ?
C02E C02M 1.513(10) . ?
C02E C030 1.385(10) . ?
C02F C02H 1.408(10) . ?
C02I C037 1.392(11) . ?
C02J C02O 1.386(10) . ?
C02K C02Y 1.373(10) . ?
C02L C02R 1.472(10) . ?
C02L C03J 1.391(10) . ?
C02N C02V 1.371(9) . ?
C02N C03D 1.406(10) . ?
C02Q C02W 1.387(11) . ?
C02Q C032 1.458(11) . ?
C02R C03T 1.395(10) . ?
C02S C035 1.382(10) . ?
C02U C039 1.375(11) . ?
C02W C03C 1.391(11) . ?
C02X C03R 1.365(10) . ?
C02Y C03L 1.411(11) . ?
C02Z C033 1.375(11) . ?
C030 C033 1.391(11) . ?
C032 C036 1.371(10) . ?
C034 C03A 1.395(11) . ?
C035 C03F 1.412(9) . ?
C036 C039 1.423(11) . ?
N038 C03N 1.118(11) . ?
C03A C03L 1.360(11) . ?
C03B C03K 1.393(11) . ?
C03C C03E 1.405(11) . ?
C03D C03W 1.379(10) . ?
C03E C03G 1.405(11) . ?
C03I C03U 1.399(11) . ?
C03J C03P 1.368(11) . ?
C03K C03T 1.386(11) . ?
C03M C03Q 1.368(11) . ?
C03M C03X 1.356(11) . ?
C03N C040 1.463(13) . ?
C03O C03W 1.427(10) . ?
C03P C03R 1.416(12) . ?
C03S C03X 1.370(11) . ?
N042 C043 1.13(2) . ?
C043 C044 1.49(2) . ?
N045 C047 1.130(17) . ?
C046 C047 1.389(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe01 N00K 79.9(2) . . ?
N00C Fe01 N00P 102.0(3) . . ?
N00C Fe01 N00S 79.7(2) . . ?
N00C Fe01 N00X 98.9(2) . . ?
N00K Fe01 N00S 159.6(2) . . ?
N00N Fe01 N00C 174.5(2) . . ?
N00N Fe01 N00K 94.7(2) . . ?
N00N Fe01 N00P 78.7(3) . . ?
N00N Fe01 N00S 105.7(2) . . ?
N00N Fe01 N00X 80.4(3) . . ?
N00P Fe01 N00K 88.3(2) . . ?
N00P Fe01 N00S 96.1(2) . . ?
N00P Fe01 N00X 159.0(2) . . ?
N00X Fe01 N00K 95.2(2) . . ?
N00X Fe01 N00S 87.8(2) . . ?
N00M Fe02 N00L 87.1(2) . . ?
N00M Fe02 N00Y 94.6(2) . . ?
N00U Fe02 N00L 104.6(3) . . ?
N00U Fe02 N00M 79.0(3) . . ?
N00U Fe02 N00Y 95.2(3) . . ?
N00U Fe02 N00Z 80.6(3) . . ?
N00U Fe02 N012 174.5(2) . . ?
N00Y Fe02 N00L 160.1(3) . . ?
N00Z Fe02 N00L 96.6(2) . . ?
N00Z Fe02 N00M 159.6(3) . . ?
N00Z Fe02 N00Y 88.7(2) . . ?
N012 Fe02 N00L 80.6(2) . . ?
N012 Fe02 N00M 99.7(2) . . ?
N012 Fe02 N00Y 79.6(2) . . ?
N012 Fe02 N00Z 100.7(2) . . ?
N00O Fe03 N00Q 150.7(3) . . ?
N00O Fe03 N00W 123.7(2) . . ?
N00O Fe03 N011 77.8(2) . . ?
N00O Fe03 N013 72.1(2) . . ?
N00O Fe03 N014 85.6(2) . . ?
N00Q Fe03 N00W 77.7(3) . . ?
N00Q Fe03 N011 120.3(2) . . ?
N00Q Fe03 N013 88.9(2) . . ?
N00Q Fe03 N014 72.0(3) . . ?
N00W Fe03 N013 91.7(2) . . ?
N00W Fe03 N014 149.6(2) . . ?
N011 Fe03 N00W 101.9(2) . . ?
N011 Fe03 N013 149.6(2) . . ?
N011 Fe03 N014 91.2(2) . . ?
N013 Fe03 N014 90.3(2) . . ?
C01C N00C Fe01 120.3(4) . . ?
C01E N00C Fe01 119.7(4) . . ?
C01E N00C C01C 120.0(6) . . ?
C019 N00K Fe01 126.3(5) . . ?
C019 N00K C01J 118.7(6) . . ?
C01J N00K Fe01 114.9(4) . . ?
N00W N00L Fe02 137.1(5) . . ?
N00W N00L C01F 107.8(6) . . ?
C01F N00L Fe02 113.4(5) . . ?
C02L N00M Fe02 116.6(5) . . ?
C02X N00M Fe02 127.4(5) . . ?
C02X N00M C02L 115.7(6) . . ?
C01B N00N Fe01 119.5(5) . . ?
C01G N00N Fe01 118.5(5) . . ?
C01G N00N C01B 121.0(6) . . ?
C023 N00O Fe03 122.5(5) . . ?
C023 N00O C02E 118.2(6) . . ?
C02E N00O Fe03 116.9(5) . . ?
N00V N00P Fe01 137.8(5) . . ?
C01A N00P Fe01 118.0(5) . . ?
C01A N00P N00V 103.3(6) . . ?
C01Q N00Q Fe03 116.5(5) . . ?
C01Q N00Q C032 119.4(7) . . ?
C032 N00Q Fe03 121.2(5) . . ?
C01K N00R C01H 116.4(6) . . ?
N011 N00S Fe01 139.5(4) . . ?
C01D N00S Fe01 113.3(4) . . ?
C01D N00S N011 105.1(5) . . ?
N00Z N00T C028 111.1(6) . . ?
C021 N00U Fe02 118.5(5) . . ?
C02R N00U Fe02 121.3(5) . . ?
C02R N00U C021 119.3(6) . . ?
C01M N00V N00P 111.0(6) . . ?
N00L N00W Fe03 141.4(5) . . ?
N00L N00W C01W 106.3(6) . . ?
C01W N00W Fe03 112.1(5) . . ?
C01Y N00X Fe01 116.0(5) . . ?
C01Y N00X C02G 117.9(7) . . ?
C02G N00X Fe01 126.1(5) . . ?
C02K N00Y Fe02 114.6(5) . . ?
C034 N00Y Fe02 127.8(5) . . ?
C034 N00Y C02K 117.5(7) . . ?
N00T N00Z Fe02 137.6(5) . . ?
N00T N00Z C01X 105.2(6) . . ?
C01X N00Z Fe02 116.9(5) . . ?
C018 N010 C026 118.8(6) . . ?
N00S N011 Fe03 138.2(4) . . ?
N00S N011 C02M 106.5(6) . . ?
C02M N011 Fe03 113.8(4) . . ?
C01S N012 Fe02 120.6(5) . . ?
C01S N012 C02F 121.4(6) . . ?
C02F N012 Fe02 117.9(5) . . ?
C02V N013 Fe03 118.4(5) . . ?
C03O N013 Fe03 126.9(5) . . ?
C03O N013 C02V 114.6(6) . . ?
C02Q N014 Fe03 115.6(5) . . ?
C02Q N014 C03G 115.9(7) . . ?
C03G N014 Fe03 127.3(5) . . ?
C01T N016 C03U 116.9(7) . . ?
N010 C018 C028 117.2(6) . . ?
N010 C018 C02S 123.3(6) . . ?
C02S C018 C028 119.5(6) . . ?
N00K C019 C01V 121.5(7) . . ?
N00P C01A C01B 112.1(6) . . ?
N00P C01A C01P 113.4(6) . . ?
C01P C01A C01B 134.4(6) . . ?
N00N C01B C01A 110.3(6) . . ?
C01N C01B N00N 119.7(7) . . ?
C01N C01B C01A 129.9(7) . . ?
N00C C01C C01J 110.5(6) . . ?
C01R C01C N00C 121.0(6) . . ?
C01R C01C C01J 128.5(6) . . ?
N00S C01D C01E 114.6(6) . . ?
N00S C01D C02B 113.7(6) . . ?
C02B C01D C01E 131.7(6) . . ?
N00C C01E C01D 111.1(6) . . ?
N00C C01E C01Z 119.2(6) . . ?
C01Z C01E C01D 129.7(6) . . ?
N00L C01F C02F 113.1(6) . . ?
C024 C01F N00L 110.3(7) . . ?
C024 C01F C02F 136.6(7) . . ?
N00N C01G C01U 120.9(7) . . ?
N00N C01G C01Y 111.4(6) . . ?
C01U C01G C01Y 127.5(7) . . ?
N00R C01H C01T 116.1(6) . . ?
N00R C01H C025 123.4(7) . . ?
C025 C01H C01T 120.6(7) . . ?
C029 N01I C03Q 119.0(7) . . ?
N00K C01J C01C 113.8(5) . . ?
N00K C01J C01O 122.4(6) . . ?
C01O C01J C01C 123.8(7) . . ?
N00R C01K C01M 115.8(6) . . ?
N00R C01K C02I 123.7(7) . . ?
C02I C01K C01M 120.5(7) . . ?
N015 C01L C03H 175.9(8) . . ?
N00V C01M C01K 120.3(7) . . ?
C01P C01M N00V 107.7(7) . . ?
C01P C01M C01K 131.9(7) . . ?
C01B C01N C02A 120.1(7) . . ?
C01J C01O C02P 117.4(7) . . ?
C01M C01P C01A 104.5(6) . . ?
N00Q C01Q C01W 112.2(7) . . ?
N00Q C01Q C02U 121.2(8) . . ?
C02U C01Q C01W 126.6(8) . . ?
C01C C01R C022 120.0(6) . . ?
N012 C01S C02K 112.9(7) . . ?
N012 C01S C02T 122.1(7) . . ?
C02T C01S C02K 125.0(7) . . ?
N016 C01T C01H 114.8(7) . . ?
N016 C01T C020 124.2(7) . . ?
C020 C01T C01H 121.0(7) . . ?
C01G C01U C02A 118.6(7) . . ?
C02P C01V C019 118.9(7) . . ?
N00W C01W C01Q 119.3(7) . . ?
N00W C01W C024 111.1(7) . . ?
C024 C01W C01Q 129.6(7) . . ?
N00Z C01X C021 112.8(7) . . ?
N00Z C01X C031 111.0(6) . . ?
C031 C01X C021 136.1(7) . . ?
N00X C01Y C01G 113.2(7) . . ?
N00X C01Y C02J 123.4(7) . . ?
C02J C01Y C01G 123.4(7) . . ?
C022 C01Z C01E 120.5(6) . . ?
C027 C020 C01T 118.5(8) . . ?
N00U C021 C01X 110.0(6) . . ?
C03B C021 N00U 121.6(7) . . ?
C03B C021 C01X 128.0(8) . . ?
C01R C022 C01Z 119.2(6) . . ?
N00O C023 C02V 113.2(6) . . ?
N00O C023 C02Z 122.8(7) . . ?
C02Z C023 C02V 124.0(6) . . ?
C01F C024 C01W 104.4(6) . . ?
C01H C025 C037 118.8(8) . . ?
N010 C026 C029 116.4(7) . . ?
N010 C026 C03F 121.7(6) . . ?
C03F C026 C029 121.9(7) . . ?
C03I C027 C020 118.4(8) . . ?
N00T C028 C018 120.1(6) . . ?
N00T C028 C031 108.0(6) . . ?
C031 C028 C018 131.9(6) . . ?
N01I C029 C026 118.5(7) . . ?
N01I C029 C03S 119.7(7) . . ?
C03S C029 C026 121.9(7) . . ?
C01N C02A C01U 119.8(7) . . ?
C02M C02B C01D 102.7(6) . . ?
C02H C02C C02T 120.3(8) . . ?
C02O C02D C02G 120.2(7) . . ?
N00O C02E C02M 113.4(6) . . ?
N00O C02E C030 122.7(7) . . ?
C030 C02E C02M 124.0(7) . . ?
N012 C02F C01F 113.2(6) . . ?
N012 C02F C02H 118.2(7) . . ?
C02H C02F C01F 128.5(7) . . ?
N00X C02G C02D 120.8(7) . . ?
C02C C02H C02F 120.6(7) . . ?
C01K C02I C037 120.1(7) . . ?
C02O C02J C01Y 117.6(7) . . ?
N00Y C02K C01S 112.0(6) . . ?
C02Y C02K N00Y 122.1(7) . . ?
C02Y C02K C01S 125.9(7) . . ?
N00M C02L C02R 110.7(6) . . ?
N00M C02L C03J 123.3(7) . . ?
C03J C02L C02R 126.1(7) . . ?
N011 C02M C02E 115.3(7) . . ?
C02B C02M N011 112.0(6) . . ?
C02B C02M C02E 132.7(7) . . ?
C02V C02N C03D 118.2(7) . . ?
C02D C02O C02J 119.9(7) . . ?
C01V C02P C01O 121.0(7) . . ?
N014 C02Q C02W 123.0(8) . . ?
N014 C02Q C032 114.7(7) . . ?
C02W C02Q C032 122.4(7) . . ?
N00U C02R C02L 111.6(6) . . ?
N00U C02R C03T 121.7(7) . . ?
C03T C02R C02L 126.6(6) . . ?
C035 C02S C018 118.0(7) . . ?
C02C C02T C01S 117.1(8) . . ?
C01Q C02U C039 119.9(8) . . ?
N013 C02V C023 111.7(6) . . ?
N013 C02V C02N 125.9(7) . . ?
C02N C02V C023 122.4(6) . . ?
C02Q C02W C03C 119.8(8) . . ?
N00M C02X C03R 124.8(8) . . ?
C02K C02Y C03L 118.9(8) . . ?
C033 C02Z C023 118.7(7) . . ?
C02E C030 C033 117.9(7) . . ?
C028 C031 C01X 104.7(6) . . ?
N00Q C032 C02Q 113.4(7) . . ?
C036 C032 N00Q 120.6(7) . . ?
C036 C032 C02Q 125.9(8) . . ?
C02Z C033 C030 119.8(7) . . ?
N00Y C034 C03A 122.5(8) . . ?
C02S C035 C03F 120.3(7) . . ?
C032 C036 C039 119.0(8) . . ?
C02I C037 C025 117.6(7) . . ?
C02U C039 C036 119.4(7) . . ?
C03L C03A C034 119.5(8) . . ?
C021 C03B C03K 118.5(8) . . ?
C02W C03C C03E 120.1(8) . . ?
C03W C03D C02N 118.8(6) . . ?
C03G C03E C03C 115.4(8) . . ?
C026 C03F C035 117.7(7) . . ?
N014 C03G C03E 125.8(8) . . ?
C027 C03I C03U 119.7(8) . . ?
C03P C03J C02L 118.4(8) . . ?
C03T C03K C03B 120.2(8) . . ?
C03A C03L C02Y 119.5(8) . . ?
C03X C03M C03Q 116.6(8) . . ?
N038 C03N C040 179.0(10) . . ?
N013 C03O C03W 124.0(7) . . ?
C03J C03P C03R 120.1(8) . . ?
N01I C03Q C03M 124.4(8) . . ?
C02X C03R C03P 117.6(8) . . ?
C03X C03S C029 120.4(8) . . ?
C03K C03T C02R 118.5(7) . . ?
N016 C03U C03I 122.3(8) . . ?
F006 B03V F007 111.5(7) . . ?
F006 B03V F00I 106.1(6) . . ?
F007 B03V F00I 108.9(7) . . ?
F00B B03V F006 112.2(8) . . ?
F00B B03V F007 109.5(6) . . ?
F00B B03V F00I 108.6(7) . . ?
C03D C03W C03O 118.2(7) . . ?
C03M C03X C03S 119.8(8) . . ?
F005 B03Y F004 107.7(7) . . ?
F005 B03Y F008 108.7(7) . . ?
F008 B03Y F004 108.4(6) . . ?
F00A B03Y F004 109.7(7) . . ?
F00A B03Y F005 111.5(7) . . ?
F00A B03Y F008 110.7(8) . . ?
F009 B03Z F00E 108.6(7) . . ?
F009 B03Z F00G 110.9(9) . . ?
F009 B03Z F00H 110.6(7) . . ?
F00E B03Z F00H 108.3(8) . . ?
F00G B03Z F00E 111.2(7) . . ?
F00G B03Z F00H 107.3(7) . . ?
F00F B041 F00D 110.7(8) . . ?
F00F B041 F017 109.6(8) . . ?
F00J B041 F00D 110.6(7) . . ?
F00J B041 F00F 111.3(7) . . ?
F00J B041 F017 108.0(8) . . ?
F017 B041 F00D 106.6(7) . . ?
N042 C043 C044 178.3(18) . . ?
N045 C047 C046 168(3) . . ?

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

data_TR_2017_Fe3_390nm_1_5mj_600ps_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1942297'
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.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_600ps 
;
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_1_5mj_600ps 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.374 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.93 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Hirshfeld Test Diff for    C02B     --C02M     .        8.3 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT026_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        43% Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT084_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.30 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_600ps_2 
;
PROBLEM: Hirshfeld Test Diff for    C01W     --C024     .        6.3 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT234_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Large Hirshfeld Difference C027     --C03I     .       0.16 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C03S Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C043 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.158 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01104 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT413_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Short Inter XH3 .. XHn     H025     ..H04G     .       2.07 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Large K Value in the Analysis of Variance ......    651.419 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT918_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          5 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT939_TR_2017_Fe3_390nm_1_5mj_600ps 
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .      33.59 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 04:37 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  0.3737
_diffrn_reflns_av_unetI/netI     0.9987
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.850
_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       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            144182
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         1.810
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.850
_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                7582
_reflns_number_total             17713
_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         -0.758
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0119(10)
_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   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         17713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3613
_refine_ls_R_factor_gt           0.0937
_refine_ls_restrained_S_all      0.949
_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)+(0.1752P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2953
_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 0.66576(7) 0.58180(7) 0.85159(4) 0.0527(3) Uani 1 1 d . . . . .
Fe02 Fe 0.75266(7) 0.42052(7) 0.62465(4) 0.0558(3) Uani 1 1 d . . . . .
Fe03 Fe 0.90281(7) 0.69635(7) 0.73376(4) 0.0496(3) Uani 0.9 1 d . . P . .
F004 F 0.8659(3) 0.9511(3) 0.56826(16) 0.0705(11) Uani 1 1 d . . . . .
F005 F 0.8316(3) 0.9746(3) 0.47729(16) 0.0727(11) Uani 1 1 d . . . . .
F006 F 0.3846(4) 0.7312(3) 0.6394(2) 0.0862(13) Uani 1 1 d . . . . .
F007 F 0.2792(4) 0.7005(4) 0.55779(17) 0.0855(14) Uani 1 1 d . . . . .
F008 F 0.7082(3) 0.8892(3) 0.52380(19) 0.0829(13) Uani 1 1 d . . . . .
F009 F 0.8321(4) 0.1065(4) 0.8473(2) 0.0938(15) Uani 1 1 d . . . . .
F00A F 0.8292(4) 0.8250(3) 0.5043(2) 0.0885(14) Uani 1 1 d . . . . .
F00B F 0.4103(3) 0.6408(4) 0.5672(2) 0.0924(15) Uani 1 1 d . . . . .
N00C N 0.6636(4) 0.4680(4) 0.8886(2) 0.0524(13) Uani 1 1 d . . . . .
F00D F 1.4256(4) 0.8240(4) 0.8709(2) 0.0979(16) Uani 1 1 d . . . . .
F00E F 0.9441(4) 0.1089(4) 0.9206(2) 0.1038(18) Uani 1 1 d . . . . .
F00F F 1.2707(3) 0.7660(4) 0.9000(3) 0.0992(16) Uani 1 1 d . . . . .
F00G F 0.8040(4) 0.1531(4) 0.9324(2) 0.1021(17) Uani 1 1 d . . . . .
F00H F 0.9294(4) 0.2503(4) 0.8903(2) 0.0960(15) Uani 1 1 d . . . . .
F00I F 0.2828(4) 0.5821(4) 0.6172(2) 0.0914(14) Uani 1 1 d . . . . .
F00J F 1.3457(4) 0.9273(3) 0.9006(2) 0.0929(15) Uani 1 1 d . . . . .
N00K N 0.5409(4) 0.5633(4) 0.8897(2) 0.0567(14) Uani 1 1 d . . . . .
N00L N 0.7243(4) 0.5435(4) 0.6457(2) 0.0589(15) Uani 1 1 d . . . . .
N00M N 0.8299(4) 0.4926(4) 0.5679(2) 0.0560(14) Uani 1 1 d . . . . .
N00N N 0.6591(4) 0.6972(4) 0.8186(2) 0.0503(13) Uani 1 1 d . . . . .
N00O N 1.0315(4) 0.6503(4) 0.7463(2) 0.0623(15) Uani 1 1 d . . . . .
N00P N 0.5780(4) 0.5277(4) 0.7833(2) 0.0583(15) Uani 1 1 d . . . . .
N00Q N 0.8350(5) 0.8066(4) 0.7226(3) 0.0663(16) Uani 1 1 d . . . . .
N00R N 0.4370(4) 0.2847(4) 0.6757(2) 0.0541(14) Uani 1 1 d . . . . .
N00S N 0.7898(4) 0.5573(4) 0.8276(2) 0.0533(13) Uani 1 1 d . . . . .
N00T N 0.6422(4) 0.3139(4) 0.7197(2) 0.0592(15) Uani 1 1 d . . . . .
H00T H 0.580292 0.312639 0.708034 0.071 Uiso 1 1 calc R . . . .
N00U N 0.8857(4) 0.4384(4) 0.6574(3) 0.0615(15) Uani 1 1 d . . . . .
N00V N 0.5260(4) 0.4389(4) 0.7581(2) 0.0533(14) Uani 1 1 d . . . . .
H00V H 0.532752 0.383872 0.769476 0.064 Uiso 1 1 calc R . . . .
N00W N 0.7767(4) 0.6312(4) 0.6724(2) 0.0607(15) Uani 1 1 d . . . . .
N00X N 0.7545(4) 0.6788(4) 0.9075(2) 0.0545(14) Uani 1 1 d . . . . .
N00Y N 0.7342(4) 0.2900(4) 0.5890(2) 0.0575(14) Uani 1 1 d . . . . .
N00Z N 0.7245(4) 0.3586(4) 0.6941(2) 0.0577(14) Uani 1 1 d . . . . .
N010 N 0.5131(4) 0.2556(4) 0.8031(2) 0.0575(14) Uani 1 1 d . . . . .
N011 N 0.8708(4) 0.6036(4) 0.8006(2) 0.0570(14) Uani 1 1 d . . . . .
N012 N 0.6203(4) 0.3922(4) 0.5879(2) 0.0519(13) Uani 1 1 d . . . . .
N013 N 1.0012(4) 0.7578(5) 0.6677(3) 0.0649(16) Uani 1 1 d . . . . .
N014 N 0.9928(5) 0.8243(4) 0.7954(3) 0.0642(16) Uani 1 1 d . . . . .
N015 N 1.1167(5) 0.4914(5) 0.9606(3) 0.0687(17) Uani 1 1 d . . . . .
N016 N 0.5072(5) 0.1311(5) 0.6763(3) 0.0707(17) Uani 1 1 d . . . . .
F017 F 1.4079(4) 0.8409(5) 0.9605(2) 0.1076(17) Uani 1 1 d . . . . .
C018 C 0.5918(5) 0.2206(5) 0.8000(2) 0.0494(15) Uani 1 1 d . . . . .
C019 C 0.4834(5) 0.6224(5) 0.8884(3) 0.0583(17) Uani 1 1 d . . . . .
H019 H 0.505376 0.682856 0.872053 0.070 Uiso 1 1 calc R . . . .
C01A C 0.5440(5) 0.5894(5) 0.7524(2) 0.0513(16) Uani 1 1 d . . . . .
C01B C 0.5891(5) 0.6894(5) 0.7725(3) 0.0501(16) Uani 1 1 d . . . . .
C01C C 0.5848(5) 0.4239(5) 0.9179(3) 0.0554(17) Uani 1 1 d . . . . .
C01D C 0.8162(5) 0.4880(6) 0.8561(3) 0.0587(18) Uani 1 1 d . . . . .
C01E C 0.7409(5) 0.4297(5) 0.8886(3) 0.0517(16) Uani 1 1 d . . . . .
C01F C 0.6385(5) 0.5527(5) 0.6162(3) 0.0566(17) Uani 1 1 d . . . . .
C01G C 0.7078(5) 0.7833(5) 0.8461(3) 0.0530(16) Uani 1 1 d . . . . .
C01H C 0.3767(5) 0.2022(5) 0.6468(3) 0.0551(17) Uani 1 1 d . . . . .
N01I N 0.3590(5) 0.3284(5) 0.8098(2) 0.0701(17) Uani 1 1 d . . . . .
C01J C 0.5138(5) 0.4805(5) 0.9160(3) 0.0565(17) Uani 1 1 d . . . . .
C01K C 0.3983(5) 0.3599(5) 0.6790(3) 0.0525(16) Uani 1 1 d . . . . .
C01L C 1.1010(5) 0.5629(6) 0.9630(3) 0.0603(18) Uani 1 1 d . . . . .
C01M C 0.4618(5) 0.4463(5) 0.7129(3) 0.0577(18) Uani 1 1 d . . . . .
C01N C 0.5701(5) 0.7725(6) 0.7533(3) 0.0608(18) Uani 1 1 d . . . . .
H01N H 0.522729 0.768567 0.721663 0.073 Uiso 1 1 calc R . . . .
C01O C 0.4219(5) 0.4495(5) 0.9396(3) 0.0600(18) Uani 1 1 d . . . . .
H01O H 0.402325 0.389748 0.956915 0.072 Uiso 1 1 calc R . . . .
C01P C 0.4717(5) 0.5424(5) 0.7083(3) 0.0536(16) Uani 1 1 d . . . . .
H01P H 0.437304 0.570933 0.681329 0.064 Uiso 1 1 calc R . . . .
C01Q C 0.7614(6) 0.7935(6) 0.6797(3) 0.064(2) Uani 1 1 d . . . . .
C01R C 0.5815(5) 0.3411(5) 0.9455(3) 0.0545(16) Uani 1 1 d . . . . .
H01R H 0.526357 0.310919 0.965066 0.065 Uiso 1 1 calc R . . . .
C01S C 0.5757(5) 0.3089(5) 0.5595(3) 0.0573(17) Uani 1 1 d . . . . .
C01T C 0.4211(5) 0.1194(5) 0.6440(3) 0.0556(17) Uani 1 1 d . . . . .
C01U C 0.6905(5) 0.8664(5) 0.8279(3) 0.0570(17) Uani 1 1 d . . . . .
H01U H 0.725543 0.926890 0.847151 0.068 Uiso 1 1 calc R . . . .
C01V C 0.3928(5) 0.5973(5) 0.9105(3) 0.0601(18) Uani 1 1 d . . . . .
H01V H 0.352264 0.639235 0.908104 0.072 Uiso 1 1 calc R . . . .
C01W C 0.7231(6) 0.6932(5) 0.6569(3) 0.0571(19) Uani 1 1 d . . . . .
C01X C 0.8019(6) 0.3432(6) 0.7266(3) 0.066(2) Uani 1 1 d . . . . .
C01Y C 0.7703(5) 0.7731(5) 0.8956(3) 0.0530(16) Uani 1 1 d . . . . .
C01Z C 0.7412(5) 0.3469(5) 0.9154(3) 0.0561(17) Uani 1 1 d . . . . .
H01Z H 0.795326 0.320815 0.914219 0.067 Uiso 1 1 calc R . . . .
C020 C 0.3724(6) 0.0362(5) 0.6084(3) 0.0610(18) Uani 1 1 d . . . . .
H020 H 0.312226 0.031722 0.585114 0.073 Uiso 1 1 calc R . . . .
C021 C 0.8999(5) 0.3899(5) 0.7057(3) 0.0607(18) Uani 1 1 d . . . . .
C022 C 0.6608(5) 0.3028(5) 0.9439(3) 0.0557(16) Uani 1 1 d . . . . .
H022 H 0.659944 0.245829 0.962639 0.067 Uiso 1 1 calc R . . . .
C023 C 1.1138(5) 0.6906(5) 0.7212(3) 0.0574(17) Uani 1 1 d . . . . .
C024 C 0.6358(5) 0.6464(5) 0.6225(3) 0.0540(16) Uani 1 1 d . . . . .
H024 H 0.585636 0.672826 0.606894 0.065 Uiso 1 1 calc R . . . .
C025 C 0.2809(5) 0.1919(6) 0.6216(3) 0.0656(19) Uani 1 1 d . . . . .
H025 H 0.240342 0.132713 0.602809 0.079 Uiso 1 1 calc R . . . .
C026 C 0.4365(5) 0.2068(5) 0.8315(3) 0.0581(17) Uani 1 1 d . . . . .
C027 C 0.4149(5) -0.0395(6) 0.6082(3) 0.0642(19) Uani 1 1 d . . . . .
H027 H 0.383195 -0.097625 0.585938 0.077 Uiso 1 1 calc R . . . .
C028 C 0.6686(5) 0.2719(5) 0.7654(3) 0.0569(17) Uani 1 1 d . . . . .
C029 C 0.3507(5) 0.2449(5) 0.8333(3) 0.0596(17) Uani 1 1 d . . . . .
C02A C 0.6220(5) 0.8626(5) 0.7814(3) 0.0586(18) Uani 1 1 d . . . . .
H02A H 0.610418 0.920193 0.768835 0.070 Uiso 1 1 calc R . . . .
C02B C 0.9118(5) 0.4861(5) 0.8502(2) 0.0513(16) Uani 1 1 d . . . . .
H02B H 0.946759 0.444658 0.866225 0.062 Uiso 1 1 calc R . . . .
C02C C 0.4299(6) 0.3572(6) 0.5333(3) 0.070(2) Uani 1 1 d . . . . .
H02C H 0.363748 0.344276 0.514739 0.084 Uiso 1 1 calc R . . . .
C02D C 0.8759(5) 0.7370(6) 0.9899(3) 0.0602(18) Uani 1 1 d . . . . .
H02D H 0.911451 0.722856 1.022450 0.072 Uiso 1 1 calc R . . . .
C02E C 1.0396(5) 0.5975(6) 0.7903(3) 0.0613(18) Uani 1 1 d . . . . .
C02F C 0.5758(5) 0.4648(5) 0.5875(3) 0.0557(17) Uani 1 1 d . . . . .
C02G C 0.8058(6) 0.6608(6) 0.9555(3) 0.065(2) Uani 1 1 d . . . . .
H02G H 0.793916 0.595933 0.965831 0.078 Uiso 1 1 calc R . . . .
C02H C 0.4782(6) 0.4469(5) 0.5602(3) 0.0630(19) Uani 1 1 d . . . . .
H02H H 0.445857 0.495687 0.560231 0.076 Uiso 1 1 calc R . . . .
C02I C 0.3046(5) 0.3568(5) 0.6536(3) 0.0572(17) Uani 1 1 d . . . . .
H02I H 0.281604 0.411787 0.656062 0.069 Uiso 1 1 calc R . . . .
C02J C 0.8405(5) 0.8490(5) 0.9290(3) 0.0596(17) Uani 1 1 d . . . . .
H02J H 0.852368 0.913887 0.918749 0.071 Uiso 1 1 calc R . . . .
C02K C 0.6388(5) 0.2452(5) 0.5610(3) 0.0600(18) Uani 1 1 d . . . . .
C02L C 0.9333(5) 0.5220(5) 0.5806(3) 0.0626(19) Uani 1 1 d . . . . .
C02M C 0.9438(5) 0.5587(6) 0.8156(3) 0.0614(19) Uani 1 1 d . . . . .
C02N C 1.1664(6) 0.7852(5) 0.6362(3) 0.0606(18) Uani 1 1 d . . . . .
H02N H 1.231842 0.778597 0.642505 0.073 Uiso 1 1 calc R . . . .
C02O C 0.8919(5) 0.8301(6) 0.9763(3) 0.0636(19) Uani 1 1 d . . . . .
H02O H 0.938186 0.881616 0.999208 0.076 Uiso 1 1 calc R . . . .
C02P C 0.3613(5) 0.5104(6) 0.9364(3) 0.0628(18) Uani 1 1 d . . . . .
H02P H 0.299279 0.492668 0.951616 0.075 Uiso 1 1 calc R . . . .
C02Q C 0.9604(6) 0.9042(6) 0.7931(3) 0.067(2) Uani 1 1 d . . . . .
C02R C 0.9651(5) 0.4811(6) 0.6317(3) 0.0645(19) Uani 1 1 d . . . . .
C02S C 0.6019(5) 0.1409(5) 0.8284(3) 0.0607(18) Uani 1 1 d . . . . .
H02S H 0.659755 0.120317 0.827180 0.073 Uiso 1 1 calc R . . . .
C02T C 0.4773(6) 0.2855(6) 0.5330(3) 0.068(2) Uani 1 1 d . . . . .
H02T H 0.443998 0.223115 0.515590 0.082 Uiso 1 1 calc R . . . .
C02U C 0.7306(6) 0.8695(5) 0.6595(3) 0.0611(18) Uani 1 1 d . . . . .
H02U H 0.677301 0.858068 0.630236 0.073 Uiso 1 1 calc R . . . .
C02V C 1.0948(5) 0.7484(5) 0.6727(3) 0.0621(19) Uani 1 1 d . . . . .
C02W C 0.9974(6) 0.9819(6) 0.8325(3) 0.068(2) Uani 1 1 d . . . . .
H02W H 0.972701 1.035931 0.829559 0.081 Uiso 1 1 calc R . . . .
C02X C 0.7933(6) 0.5245(5) 0.5211(3) 0.0635(19) Uani 1 1 d . . . . .
H02X H 0.722621 0.502782 0.510754 0.076 Uiso 1 1 calc R . . . .
C02Y C 0.6110(6) 0.1504(5) 0.5385(3) 0.067(2) Uani 1 1 d . . . . .
H02Y H 0.544419 0.120313 0.521216 0.081 Uiso 1 1 calc R . . . .
C02Z C 1.2059(5) 0.6782(5) 0.7387(3) 0.0613(18) Uani 1 1 d . . . . .
H02Z H 1.262398 0.705800 0.719567 0.074 Uiso 1 1 calc R . . . .
C030 C 1.1312(5) 0.5840(6) 0.8105(3) 0.0652(19) Uani 1 1 d . . . . .
H030 H 1.135795 0.547029 0.841891 0.078 Uiso 1 1 calc R . . . .
C031 C 0.7704(5) 0.2880(5) 0.7711(3) 0.0575(17) Uani 1 1 d . . . . .
H031 H 0.810237 0.266619 0.798921 0.069 Uiso 1 1 calc R . . . .
C032 C 0.8815(5) 0.8999(5) 0.7458(3) 0.0595(18) Uani 1 1 d . . . . .
C033 C 1.2145(5) 0.6250(6) 0.7843(3) 0.067(2) Uani 1 1 d . . . . .
H033 H 1.277402 0.616802 0.797389 0.080 Uiso 1 1 calc R . . . .
C034 C 0.8020(6) 0.2395(5) 0.5909(3) 0.0620(18) Uani 1 1 d . . . . .
H034 H 0.868070 0.268713 0.609058 0.074 Uiso 1 1 calc R . . . .
C035 C 0.5252(5) 0.0929(5) 0.8583(3) 0.0621(18) Uani 1 1 d . . . . .
H035 H 0.529175 0.037758 0.877587 0.075 Uiso 1 1 calc R . . . .
C036 C 0.8512(6) 0.9768(6) 0.7300(4) 0.075(2) Uani 1 1 d . . . . .
H036 H 0.877670 1.037862 0.749946 0.089 Uiso 1 1 calc R . . . .
C037 C 0.2454(5) 0.2735(6) 0.6249(3) 0.0638(19) Uani 1 1 d . . . . .
H037 H 0.180792 0.270264 0.607141 0.077 Uiso 1 1 calc R . . . .
N038 N 0.6355(5) 0.7817(6) 1.0029(3) 0.088(2) Uani 1 1 d . . . . .
C039 C 0.7785(6) 0.9630(6) 0.6826(3) 0.071(2) Uani 1 1 d . . . . .
H039 H 0.762917 1.016819 0.666845 0.085 Uiso 1 1 calc R . . . .
C03A C 0.7762(7) 0.1458(6) 0.5668(3) 0.072(2) Uani 1 1 d . . . . .
H03A H 0.825360 0.112950 0.567847 0.087 Uiso 1 1 calc R . . . .
C03B C 0.9920(6) 0.3834(6) 0.7245(3) 0.073(2) Uani 1 1 d . . . . .
H03B H 1.000107 0.347705 0.755958 0.087 Uiso 1 1 calc R . . . .
C03C C 1.0693(6) 0.9813(6) 0.8758(3) 0.070(2) Uani 1 1 d . . . . .
H03C H 1.094257 1.034217 0.902564 0.084 Uiso 1 1 calc R . . . .
C03D C 1.1387(5) 0.8313(6) 0.5908(3) 0.066(2) Uani 1 1 d . . . . .
H03D H 1.184392 0.856710 0.564851 0.079 Uiso 1 1 calc R . . . .
C03E C 1.1052(6) 0.8999(6) 0.8794(3) 0.072(2) Uani 1 1 d . . . . .
H03E H 1.154433 0.895795 0.908380 0.086 Uiso 1 1 calc R . . . .
C03F C 0.4423(6) 0.1259(5) 0.8599(3) 0.067(2) Uani 1 1 d . . . . .
H03F H 0.389493 0.093202 0.880419 0.080 Uiso 1 1 calc R . . . .
C03G C 1.0638(6) 0.8260(6) 0.8377(3) 0.070(2) Uani 1 1 d . . . . .
H03G H 1.088277 0.771763 0.839410 0.084 Uiso 1 1 calc R . . . .
C03H C 1.0822(6) 0.6547(6) 0.9645(3) 0.072(2) Uani 1 1 d . . . . .
H03H H 1.024511 0.652183 0.937388 0.108 Uiso 1 1 calc GR . . . .
H03N H 1.141635 0.705332 0.955609 0.108 Uiso 1 1 calc GR . . . .
H03V H 1.067568 0.669326 1.001666 0.108 Uiso 1 1 calc GR . . . .
C03I C 0.5062(6) -0.0265(6) 0.6421(3) 0.073(2) Uani 1 1 d . . . . .
H03I H 0.537870 -0.075858 0.643048 0.087 Uiso 1 1 calc R . . . .
C03J C 0.9971(6) 0.5865(6) 0.5486(3) 0.073(2) Uani 1 1 d . . . . .
H03J H 1.067691 0.608143 0.559136 0.088 Uiso 1 1 calc R . . . .
C03K C 1.0740(6) 0.4287(6) 0.6977(3) 0.074(2) Uani 1 1 d . . . . .
H03K H 1.138854 0.425887 0.711491 0.088 Uiso 1 1 calc R . . . .
C03L C 0.6803(7) 0.1003(6) 0.5416(3) 0.072(2) Uani 1 1 d . . . . .
H03L H 0.662281 0.035535 0.526501 0.086 Uiso 1 1 calc R . . . .
C03M C 0.1979(6) 0.3262(6) 0.8347(3) 0.071(2) Uani 1 1 d . . . . .
H03M H 0.146276 0.355970 0.834521 0.085 Uiso 1 1 calc R . . . .
C03N C 0.6370(6) 0.8557(8) 0.9917(4) 0.079(2) Uani 1 1 d . . . . .
C03O C 0.9771(6) 0.8014(6) 0.6235(3) 0.074(2) Uani 1 1 d . . . . .
H03O H 0.911244 0.807255 0.618059 0.089 Uiso 1 1 calc R . . . .
C03P C 0.9560(7) 0.6173(6) 0.5023(4) 0.079(2) Uani 1 1 d . . . . .
H03P H 0.998159 0.660225 0.479790 0.095 Uiso 1 1 calc R . . . .
C03Q C 0.2835(6) 0.3673(7) 0.8108(3) 0.080(2) Uani 1 1 d . . . . .
H03Q H 0.290098 0.426893 0.793887 0.096 Uiso 1 1 calc R . . . .
C03R C 0.8513(6) 0.5860(6) 0.4877(3) 0.072(2) Uani 1 1 d . . . . .
H03R H 0.821701 0.607117 0.455361 0.086 Uiso 1 1 calc R . . . .
C03S C 0.2659(6) 0.1993(6) 0.8582(4) 0.092(3) Uani 1 1 d . . . . .
H03S H 0.260365 0.139605 0.874819 0.110 Uiso 1 1 calc R . . . .
C03T C 1.0616(5) 0.4796(6) 0.6496(3) 0.069(2) Uani 1 1 d . . . . .
H03T H 1.117040 0.511191 0.630574 0.083 Uiso 1 1 calc R . . . .
C03U C 0.5490(6) 0.0587(6) 0.6740(3) 0.073(2) Uani 1 1 d . . . . .
H03U H 0.611816 0.067189 0.695635 0.088 Uiso 1 1 calc R . . . .
B03V B 0.3397(7) 0.6645(6) 0.5938(4) 0.062(2) Uani 1 1 d . . . . .
C03W C 1.0423(5) 0.8394(6) 0.5844(4) 0.077(2) Uani 1 1 d . . . . .
H03W H 1.020725 0.870410 0.553649 0.093 Uiso 1 1 calc R . . . .
C03X C 0.1899(6) 0.2404(7) 0.8587(4) 0.087(3) Uani 1 1 d . . . . .
H03X H 0.131809 0.209238 0.875808 0.104 Uiso 1 1 calc R . . . .
B03Y B 0.8074(7) 0.9068(7) 0.5184(4) 0.064(2) Uani 1 1 d . . . . .
B03Z B 0.8781(8) 0.1550(7) 0.8978(4) 0.071(2) Uani 1 1 d . . . . .
C040 C 0.6381(7) 0.9514(6) 0.9756(4) 0.091(3) Uani 1 1 d . . . . .
H04A H 0.598922 0.946337 0.939231 0.136 Uiso 1 1 calc GR . . . .
H04B H 0.707557 0.991377 0.973799 0.136 Uiso 1 1 calc GR . . . .
H04C H 0.608449 0.981282 1.003014 0.136 Uiso 1 1 calc GR . . . .
B041 B 1.3603(7) 0.8402(7) 0.9081(4) 0.070(2) Uani 1 1 d . . . . .
N042 N 1.2052(10) 1.0005(14) 0.7504(6) 0.210(8) Uani 1 1 d . . . . .
C043 C 1.2693(11) 0.9667(11) 0.7530(5) 0.123(5) Uani 1 1 d . . . . .
C044 C 1.3551(10) 0.9286(10) 0.7568(5) 0.140(5) Uani 1 1 d . . . . .
H04D H 1.349837 0.886711 0.723721 0.209 Uiso 1 1 calc GR . . . .
H04E H 1.354936 0.891075 0.789798 0.209 Uiso 1 1 calc GR . . . .
H04F H 1.417705 0.982457 0.759435 0.209 Uiso 1 1 calc GR . . . .
N045 N 0.9926(9) 1.1964(10) 0.6483(11) 0.293(13) Uani 1 1 d . . . . .
C046 C 1.0570(9) 1.0531(9) 0.6511(7) 0.181(7) Uani 1 1 d . . . . .
H04G H 1.097060 1.058052 0.620101 0.272 Uiso 1 1 calc GR . . . .
H04H H 1.000728 0.992926 0.646008 0.272 Uiso 1 1 calc GR . . . .
H04I H 1.099344 1.052883 0.685849 0.272 Uiso 1 1 calc GR . . . .
C047 C 1.0205(8) 1.1309(10) 0.6531(7) 0.143(5) 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(5) . ?
Fe01 N00K 2.021(5) . ?
Fe01 N00N 1.898(5) . ?
Fe01 N00P 1.952(6) . ?
Fe01 N00S 2.022(5) . ?
Fe01 N00X 1.967(6) . ?
Fe02 N00L 2.010(6) . ?
Fe02 N00M 1.969(5) . ?
Fe02 N00U 1.890(6) . ?
Fe02 N00Y 1.996(6) . ?
Fe02 N00Z 1.955(6) . ?
Fe02 N012 1.895(5) . ?
Fe03 N00O 2.105(6) . ?
Fe03 N00Q 2.105(6) . ?
Fe03 N00W 2.148(6) . ?
Fe03 N011 2.134(6) . ?
Fe03 N013 2.256(6) . ?
Fe03 N014 2.311(7) . ?
F004 B03Y 1.411(9) . ?
F005 B03Y 1.415(10) . ?
F006 B03V 1.413(10) . ?
F007 B03V 1.375(9) . ?
F008 B03Y 1.362(9) . ?
F009 B03Z 1.392(10) . ?
F00A B03Y 1.358(10) . ?
F00B B03V 1.362(9) . ?
N00C C01C 1.381(8) . ?
N00C C01E 1.362(8) . ?
F00D B041 1.418(10) . ?
F00E B03Z 1.378(10) . ?
F00F B041 1.379(10) . ?
F00G B03Z 1.403(10) . ?
F00H B03Z 1.379(11) . ?
F00I B03V 1.394(10) . ?
F00J B041 1.354(10) . ?
N00K C019 1.344(8) . ?
N00K C01J 1.346(9) . ?
N00L N00W 1.370(8) . ?
N00L C01F 1.380(9) . ?
N00M C02L 1.383(9) . ?
N00M C02X 1.349(9) . ?
N00N C01B 1.388(8) . ?
N00N C01G 1.350(9) . ?
N00O C023 1.346(8) . ?
N00O C02E 1.347(9) . ?
N00P N00V 1.367(8) . ?
N00P C01A 1.344(8) . ?
N00Q C01Q 1.355(9) . ?
N00Q C032 1.389(10) . ?
N00R C01H 1.365(9) . ?
N00R C01K 1.363(8) . ?
N00S N011 1.377(7) . ?
N00S C01D 1.353(8) . ?
N00T N00Z 1.367(8) . ?
N00T C028 1.349(8) . ?
N00U C021 1.411(9) . ?
N00U C02R 1.330(9) . ?
N00V C01M 1.374(8) . ?
N00W C01W 1.373(8) . ?
N00X C01Y 1.362(8) . ?
N00X C02G 1.379(9) . ?
N00Y C02K 1.393(9) . ?
N00Y C034 1.365(8) . ?
N00Z C01X 1.351(9) . ?
N010 C018 1.357(8) . ?
N010 C026 1.362(8) . ?
N011 C02M 1.395(8) . ?
N012 C01S 1.320(9) . ?
N012 C02F 1.378(8) . ?
N013 C02V 1.356(8) . ?
N013 C03O 1.325(9) . ?
N014 C02Q 1.369(9) . ?
N014 C03G 1.348(9) . ?
N015 C01L 1.127(9) . ?
N016 C01T 1.332(9) . ?
N016 C03U 1.353(9) . ?
F017 B041 1.375(11) . ?
C018 C028 1.472(9) . ?
C018 C02S 1.397(9) . ?
C019 C01V 1.385(9) . ?
C01A C01B 1.445(9) . ?
C01A C01P 1.400(9) . ?
C01B C01N 1.393(9) . ?
C01C C01J 1.470(9) . ?
C01C C01R 1.381(9) . ?
C01D C01E 1.460(9) . ?
C01D C02B 1.375(9) . ?
C01E C01Z 1.380(9) . ?
C01F C024 1.378(10) . ?
C01F C02F 1.428(10) . ?
C01G C01U 1.375(9) . ?
C01G C01Y 1.450(10) . ?
C01H C01T 1.515(9) . ?
C01H C025 1.382(10) . ?
N01I C029 1.329(9) . ?
N01I C03Q 1.346(9) . ?
C01J C01O 1.422(9) . ?
C01K C01M 1.472(10) . ?
C01K C02I 1.382(9) . ?
C01L C03H 1.435(10) . ?
C01M C01P 1.367(9) . ?
C01N C02A 1.409(10) . ?
C01O C02P 1.398(9) . ?
C01Q C01W 1.464(10) . ?
C01Q C02U 1.383(9) . ?
C01R C022 1.392(8) . ?
C01S C02K 1.461(10) . ?
C01S C02T 1.399(10) . ?
C01T C020 1.416(10) . ?
C01U C02A 1.392(9) . ?
C01V C02P 1.393(10) . ?
C01W C024 1.383(10) . ?
C01X C021 1.489(10) . ?
C01X C031 1.392(10) . ?
C01Y C02J 1.406(10) . ?
C01Z C022 1.386(9) . ?
C020 C027 1.400(10) . ?
C021 C03B 1.357(9) . ?
C023 C02V 1.509(10) . ?
C023 C02Z 1.384(9) . ?
C025 C037 1.421(10) . ?
C026 C029 1.475(9) . ?
C026 C03F 1.396(9) . ?
C027 C03I 1.409(10) . ?
C028 C031 1.369(9) . ?
C029 C03S 1.387(10) . ?
C02B C02M 1.363(10) . ?
C02C C02H 1.385(11) . ?
C02C C02T 1.395(11) . ?
C02D C02G 1.420(11) . ?
C02D C02O 1.357(10) . ?
C02E C02M 1.497(10) . ?
C02E C030 1.401(10) . ?
C02F C02H 1.404(10) . ?
C02I C037 1.368(10) . ?
C02J C02O 1.368(10) . ?
C02K C02Y 1.392(10) . ?
C02L C02R 1.474(10) . ?
C02L C03J 1.400(11) . ?
C02N C02V 1.405(9) . ?
C02N C03D 1.386(10) . ?
C02Q C02W 1.396(11) . ?
C02Q C032 1.496(11) . ?
C02R C03T 1.387(10) . ?
C02S C035 1.384(9) . ?
C02U C039 1.393(11) . ?
C02W C03C 1.381(10) . ?
C02X C03R 1.363(10) . ?
C02Y C03L 1.378(10) . ?
C02Z C033 1.382(10) . ?
C030 C033 1.374(10) . ?
C032 C036 1.360(10) . ?
C034 C03A 1.394(11) . ?
C035 C03F 1.391(9) . ?
C036 C039 1.423(11) . ?
N038 C03N 1.108(11) . ?
C03A C03L 1.376(11) . ?
C03B C03K 1.381(11) . ?
C03C C03E 1.418(11) . ?
C03D C03W 1.388(9) . ?
C03E C03G 1.401(11) . ?
C03I C03U 1.378(11) . ?
C03J C03P 1.357(11) . ?
C03K C03T 1.421(11) . ?
C03M C03Q 1.369(11) . ?
C03M C03X 1.367(11) . ?
C03N C040 1.448(12) . ?
C03O C03W 1.399(10) . ?
C03P C03R 1.406(11) . ?
C03S C03X 1.373(10) . ?
N042 C043 1.147(19) . ?
C043 C044 1.465(18) . ?
N045 C047 1.136(16) . ?
C046 C047 1.377(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe01 N00K 80.0(2) . . ?
N00C Fe01 N00N 174.8(2) . . ?
N00C Fe01 N00P 101.2(2) . . ?
N00C Fe01 N00S 79.6(2) . . ?
N00C Fe01 N00X 99.2(2) . . ?
N00K Fe01 N00S 159.6(2) . . ?
N00N Fe01 N00K 94.9(2) . . ?
N00N Fe01 N00P 79.7(2) . . ?
N00N Fe01 N00S 105.5(2) . . ?
N00N Fe01 N00X 79.9(2) . . ?
N00P Fe01 N00K 88.0(2) . . ?
N00P Fe01 N00S 96.0(2) . . ?
N00P Fe01 N00X 159.6(2) . . ?
N00X Fe01 N00K 95.0(2) . . ?
N00X Fe01 N00S 88.2(2) . . ?
N00M Fe02 N00L 87.2(2) . . ?
N00M Fe02 N00Y 95.0(2) . . ?
N00U Fe02 N00L 104.6(3) . . ?
N00U Fe02 N00M 79.2(3) . . ?
N00U Fe02 N00Y 95.2(3) . . ?
N00U Fe02 N00Z 80.5(2) . . ?
N00U Fe02 N012 174.5(2) . . ?
N00Y Fe02 N00L 160.2(3) . . ?
N00Z Fe02 N00L 96.4(2) . . ?
N00Z Fe02 N00M 159.6(2) . . ?
N00Z Fe02 N00Y 88.4(2) . . ?
N012 Fe02 N00L 80.8(2) . . ?
N012 Fe02 N00M 100.1(2) . . ?
N012 Fe02 N00Y 79.4(2) . . ?
N012 Fe02 N00Z 100.3(2) . . ?
N00O Fe03 N00Q 151.0(3) . . ?
N00O Fe03 N00W 124.1(2) . . ?
N00O Fe03 N011 77.7(2) . . ?
N00O Fe03 N013 72.3(2) . . ?
N00O Fe03 N014 85.0(2) . . ?
N00Q Fe03 N00W 77.1(2) . . ?
N00Q Fe03 N011 120.1(2) . . ?
N00Q Fe03 N013 89.1(2) . . ?
N00Q Fe03 N014 72.9(2) . . ?
N00W Fe03 N013 91.3(2) . . ?
N00W Fe03 N014 149.9(2) . . ?
N011 Fe03 N00W 102.3(2) . . ?
N011 Fe03 N013 149.7(2) . . ?
N011 Fe03 N014 90.4(2) . . ?
N013 Fe03 N014 91.0(2) . . ?
C01C N00C Fe01 120.5(4) . . ?
C01E N00C Fe01 121.0(4) . . ?
C01E N00C C01C 118.5(6) . . ?
C019 N00K Fe01 126.3(5) . . ?
C019 N00K C01J 119.7(6) . . ?
C01J N00K Fe01 114.0(4) . . ?
N00W N00L Fe02 137.0(4) . . ?
N00W N00L C01F 108.2(6) . . ?
C01F N00L Fe02 112.9(5) . . ?
C02L N00M Fe02 115.8(5) . . ?
C02X N00M Fe02 127.3(5) . . ?
C02X N00M C02L 116.5(6) . . ?
C01B N00N Fe01 118.1(4) . . ?
C01G N00N Fe01 119.0(5) . . ?
C01G N00N C01B 121.7(6) . . ?
C023 N00O Fe03 121.9(5) . . ?
C023 N00O C02E 118.8(6) . . ?
C02E N00O Fe03 117.2(4) . . ?
N00V N00P Fe01 138.7(4) . . ?
C01A N00P Fe01 117.0(5) . . ?
C01A N00P N00V 103.6(6) . . ?
C01Q N00Q Fe03 117.4(5) . . ?
C01Q N00Q C032 118.3(7) . . ?
C032 N00Q Fe03 121.5(5) . . ?
C01K N00R C01H 116.6(6) . . ?
N011 N00S Fe01 138.8(4) . . ?
C01D N00S Fe01 112.7(4) . . ?
C01D N00S N011 106.3(5) . . ?
C028 N00T N00Z 110.8(6) . . ?
C021 N00U Fe02 118.2(5) . . ?
C02R N00U Fe02 122.0(5) . . ?
C02R N00U C021 118.8(6) . . ?
N00P N00V C01M 111.6(5) . . ?
N00L N00W Fe03 141.0(5) . . ?
N00L N00W C01W 105.9(6) . . ?
C01W N00W Fe03 112.8(5) . . ?
C01Y N00X Fe01 116.0(5) . . ?
C01Y N00X C02G 117.2(6) . . ?
C02G N00X Fe01 126.7(5) . . ?
C02K N00Y Fe02 114.8(4) . . ?
C034 N00Y Fe02 127.7(5) . . ?
C034 N00Y C02K 117.4(6) . . ?
N00T N00Z Fe02 137.7(5) . . ?
C01X N00Z Fe02 117.8(5) . . ?
C01X N00Z N00T 104.0(6) . . ?
C018 N010 C026 119.0(6) . . ?
N00S N011 Fe03 138.7(4) . . ?
N00S N011 C02M 105.7(5) . . ?
C02M N011 Fe03 114.0(4) . . ?
C01S N012 Fe02 121.1(5) . . ?
C01S N012 C02F 121.0(6) . . ?
C02F N012 Fe02 117.7(5) . . ?
C02V N013 Fe03 117.4(5) . . ?
C03O N013 Fe03 126.9(5) . . ?
C03O N013 C02V 115.7(6) . . ?
C02Q N014 Fe03 115.2(5) . . ?
C03G N014 Fe03 128.4(5) . . ?
C03G N014 C02Q 115.7(7) . . ?
C01T N016 C03U 117.1(7) . . ?
N010 C018 C028 116.7(6) . . ?
N010 C018 C02S 122.7(6) . . ?
C02S C018 C028 120.5(6) . . ?
N00K C019 C01V 121.5(7) . . ?
N00P C01A C01B 113.0(6) . . ?
N00P C01A C01P 112.8(6) . . ?
C01P C01A C01B 134.2(6) . . ?
N00N C01B C01A 110.9(5) . . ?
N00N C01B C01N 119.3(6) . . ?
C01N C01B C01A 129.7(7) . . ?
N00C C01C C01J 109.7(6) . . ?
C01R C01C N00C 121.7(6) . . ?
C01R C01C C01J 128.6(6) . . ?
N00S C01D C01E 115.7(5) . . ?
N00S C01D C02B 113.5(6) . . ?
C02B C01D C01E 130.8(6) . . ?
N00C C01E C01D 109.5(6) . . ?
N00C C01E C01Z 122.1(6) . . ?
C01Z C01E C01D 128.4(6) . . ?
N00L C01F C02F 113.5(6) . . ?
C024 C01F N00L 110.1(7) . . ?
C024 C01F C02F 136.4(7) . . ?
N00N C01G C01U 120.1(7) . . ?
N00N C01G C01Y 112.2(6) . . ?
C01U C01G C01Y 127.6(7) . . ?
N00R C01H C01T 115.7(6) . . ?
N00R C01H C025 123.7(6) . . ?
C025 C01H C01T 120.6(7) . . ?
C029 N01I C03Q 118.6(7) . . ?
N00K C01J C01C 115.5(6) . . ?
N00K C01J C01O 122.0(6) . . ?
C01O C01J C01C 122.5(6) . . ?
N00R C01K C01M 116.1(6) . . ?
N00R C01K C02I 123.4(6) . . ?
C02I C01K C01M 120.5(6) . . ?
N015 C01L C03H 178.2(8) . . ?
N00V C01M C01K 121.2(6) . . ?
C01P C01M N00V 107.4(7) . . ?
C01P C01M C01K 131.4(7) . . ?
C01B C01N C02A 119.1(7) . . ?
C02P C01O C01J 117.4(7) . . ?
C01M C01P C01A 104.6(6) . . ?
N00Q C01Q C01W 112.7(6) . . ?
N00Q C01Q C02U 121.9(8) . . ?
C02U C01Q C01W 125.3(7) . . ?
C01C C01R C022 118.5(6) . . ?
N012 C01S C02K 112.6(6) . . ?
N012 C01S C02T 122.1(7) . . ?
C02T C01S C02K 125.2(7) . . ?
N016 C01T C01H 115.9(7) . . ?
N016 C01T C020 123.5(6) . . ?
C020 C01T C01H 120.6(7) . . ?
C01G C01U C02A 120.5(7) . . ?
C019 C01V C02P 119.8(6) . . ?
N00W C01W C01Q 118.2(7) . . ?
N00W C01W C024 111.7(6) . . ?
C024 C01W C01Q 130.1(6) . . ?
N00Z C01X C021 111.7(7) . . ?
N00Z C01X C031 112.4(6) . . ?
C031 C01X C021 135.9(7) . . ?
N00X C01Y C01G 112.3(6) . . ?
N00X C01Y C02J 121.6(6) . . ?
C02J C01Y C01G 126.1(7) . . ?
C01E C01Z C022 118.6(6) . . ?
C027 C020 C01T 118.6(7) . . ?
N00U C021 C01X 110.5(6) . . ?
C03B C021 N00U 120.8(7) . . ?
C03B C021 C01X 128.5(7) . . ?
C01Z C022 C01R 120.6(6) . . ?
N00O C023 C02V 113.6(6) . . ?
N00O C023 C02Z 122.2(7) . . ?
C02Z C023 C02V 124.3(6) . . ?
C01F C024 C01W 104.1(6) . . ?
C01H C025 C037 117.3(7) . . ?
N010 C026 C029 118.1(6) . . ?
N010 C026 C03F 120.3(6) . . ?
C03F C026 C029 121.6(6) . . ?
C020 C027 C03I 117.7(7) . . ?
N00T C028 C018 120.2(6) . . ?
N00T C028 C031 109.0(6) . . ?
C031 C028 C018 130.9(6) . . ?
N01I C029 C026 115.9(6) . . ?
N01I C029 C03S 120.5(7) . . ?
C03S C029 C026 123.6(7) . . ?
C01U C02A C01N 119.4(7) . . ?
C02M C02B C01D 102.4(6) . . ?
C02H C02C C02T 120.6(8) . . ?
C02O C02D C02G 119.8(7) . . ?
N00O C02E C02M 113.9(6) . . ?
N00O C02E C030 121.6(7) . . ?
C030 C02E C02M 124.4(7) . . ?
N012 C02F C01F 113.3(6) . . ?
N012 C02F C02H 119.4(7) . . ?
C02H C02F C01F 127.3(7) . . ?
N00X C02G C02D 121.5(7) . . ?
C02C C02H C02F 119.0(7) . . ?
C037 C02I C01K 119.0(7) . . ?
C02O C02J C01Y 120.5(7) . . ?
N00Y C02K C01S 111.7(6) . . ?
C02Y C02K N00Y 121.8(7) . . ?
C02Y C02K C01S 126.4(7) . . ?
N00M C02L C02R 112.0(6) . . ?
N00M C02L C03J 122.2(7) . . ?
C03J C02L C02R 125.8(7) . . ?
N011 C02M C02E 115.0(7) . . ?
C02B C02M N011 112.1(6) . . ?
C02B C02M C02E 132.9(6) . . ?
C03D C02N C02V 118.1(6) . . ?
C02D C02O C02J 119.2(7) . . ?
C01V C02P C01O 119.4(6) . . ?
N014 C02Q C02W 122.1(8) . . ?
N014 C02Q C032 114.4(7) . . ?
C02W C02Q C032 123.5(7) . . ?
N00U C02R C02L 110.1(6) . . ?
N00U C02R C03T 123.3(7) . . ?
C03T C02R C02L 126.4(7) . . ?
C035 C02S C018 118.0(6) . . ?
C02C C02T C01S 117.5(7) . . ?
C01Q C02U C039 119.5(7) . . ?
N013 C02V C023 112.7(6) . . ?
N013 C02V C02N 124.5(7) . . ?
C02N C02V C023 122.8(6) . . ?
C03C C02W C02Q 120.9(7) . . ?
N00M C02X C03R 124.2(8) . . ?
C03L C02Y C02K 119.7(8) . . ?
C033 C02Z C023 119.0(7) . . ?
C033 C030 C02E 118.9(7) . . ?
C028 C031 C01X 103.8(6) . . ?
N00Q C032 C02Q 112.9(6) . . ?
C036 C032 N00Q 122.6(8) . . ?
C036 C032 C02Q 124.2(8) . . ?
C030 C033 C02Z 119.5(7) . . ?
N00Y C034 C03A 121.3(7) . . ?
C02S C035 C03F 119.6(7) . . ?
C032 C036 C039 118.0(8) . . ?
C02I C037 C025 119.8(7) . . ?
C02U C039 C036 119.0(7) . . ?
C03L C03A C034 120.9(7) . . ?
C021 C03B C03K 119.9(8) . . ?
C02W C03C C03E 118.6(8) . . ?
C02N C03D C03W 118.1(7) . . ?
C03G C03E C03C 116.2(8) . . ?
C035 C03F C026 120.2(7) . . ?
N014 C03G C03E 126.5(7) . . ?
C03U C03I C027 119.1(8) . . ?
C03P C03J C02L 118.6(8) . . ?
C03B C03K C03T 120.2(7) . . ?
C03A C03L C02Y 118.8(8) . . ?
C03X C03M C03Q 117.1(7) . . ?
N038 C03N C040 178.5(11) . . ?
N013 C03O C03W 124.2(7) . . ?
C03J C03P C03R 120.2(8) . . ?
N01I C03Q C03M 124.0(8) . . ?
C02X C03R C03P 118.2(8) . . ?
C03X C03S C029 119.9(8) . . ?
C02R C03T C03K 117.0(7) . . ?
N016 C03U C03I 124.0(8) . . ?
F007 B03V F006 110.7(6) . . ?
F007 B03V F00I 110.7(7) . . ?
F00B B03V F006 111.3(7) . . ?
F00B B03V F007 110.8(7) . . ?
F00B B03V F00I 108.5(6) . . ?
F00I B03V F006 104.5(6) . . ?
C03D C03W C03O 119.4(8) . . ?
C03M C03X C03S 120.0(8) . . ?
F004 B03Y F005 106.9(7) . . ?
F008 B03Y F004 109.6(6) . . ?
F008 B03Y F005 107.4(6) . . ?
F00A B03Y F004 110.3(6) . . ?
F00A B03Y F005 110.2(6) . . ?
F00A B03Y F008 112.3(7) . . ?
F009 B03Z F00G 109.0(8) . . ?
F00E B03Z F009 108.0(7) . . ?
F00E B03Z F00G 110.9(7) . . ?
F00E B03Z F00H 109.8(8) . . ?
F00H B03Z F009 110.6(7) . . ?
F00H B03Z F00G 108.5(7) . . ?
F00F B041 F00D 109.2(8) . . ?
F00J B041 F00D 110.2(7) . . ?
F00J B041 F00F 111.4(7) . . ?
F00J B041 F017 109.1(8) . . ?
F017 B041 F00D 106.5(7) . . ?
F017 B041 F00F 110.4(7) . . ?
N042 C043 C044 177.0(17) . . ?
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_1_5mj_off2
_database_code_depnum_ccdc_archive 'CCDC 1942298'
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.	2022-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TR_2017_Fe3_390nm_1_5mj_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_1_5mj_off2 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.337 Report
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT930_TR_2017_Fe3_390nm_1_5mj_off2 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)[ 1 3 0] Est.d BASF       0.81 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT026_TR_2017_Fe3_390nm_1_5mj_off2 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        47% Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT230_TR_2017_Fe3_390nm_1_5mj_off2 
;
PROBLEM: Hirshfeld Test Diff for    N016     --C01T     .        5.7 s.u.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT241_TR_2017_Fe3_390nm_1_5mj_off2 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C03S Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT244_TR_2017_Fe3_390nm_1_5mj_off2 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       C043 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT260_TR_2017_Fe3_390nm_1_5mj_off2 
;
PROBLEM: Large Average Ueq of Residue Including      N042      0.162 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT341_TR_2017_Fe3_390nm_1_5mj_off2 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00883 Ang.
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT906_TR_2017_Fe3_390nm_1_5mj_off2 
;
PROBLEM: Large K Value in the Analysis of Variance ......    237.973 Check
RESPONSE: Photoexcited state. Data for this study were collected using time-resolved Laue crystallography
;
_vrf_PLAT934_TR_2017_Fe3_390nm_1_5mj_off2 
;
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 04:37 PM
# end Validation Reply Form

_audit_creation_date             2019-05-15
_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            'C103 H75 B4 F16 Fe3 N25'
_chemical_formula_weight         2177.67
_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   0.798
_shelx_estimated_absorpt_T_min   0.678
_exptl_absorpt_coefficient_mu    0.844
_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    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2220
_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  0.3368
_diffrn_reflns_av_unetI/netI     0.4883
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.867
_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       -31
_diffrn_reflns_number            171250
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         30.496
_diffrn_reflns_theta_min         1.861
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.867
_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                8480
_reflns_number_total             18063
_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         1.229
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0084(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   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         18063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2682
_refine_ls_R_factor_gt           0.0874
_refine_ls_restrained_S_all      0.950
_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)+(0.1406P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2439
_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 0.66566(6) 0.58173(6) 0.85160(3) 0.0538(2) Uani 1 1 d . . . . .
Fe02 Fe 0.75297(6) 0.42067(6) 0.62466(3) 0.0560(2) Uani 1 1 d . . . . .
Fe03 Fe 0.90285(6) 0.69647(6) 0.73372(3) 0.0495(2) Uani 0.9 1 d . . P . .
F004 F 0.8665(3) 0.9513(3) 0.56826(14) 0.0723(9) Uani 1 1 d . . . . .
F005 F 0.8322(3) 0.9748(3) 0.47720(14) 0.0739(9) Uani 1 1 d . . . . .
F006 F 0.3847(3) 0.7314(3) 0.63925(16) 0.0843(11) Uani 1 1 d . . . . .
F007 F 0.2789(3) 0.6996(3) 0.55816(14) 0.0862(12) Uani 1 1 d . . . . .
F008 F 0.7074(3) 0.8892(3) 0.52383(15) 0.0809(10) Uani 1 1 d . . . . .
F009 F 0.8324(3) 0.1066(3) 0.84720(17) 0.0942(12) Uani 1 1 d . . . . .
F00A F 0.8296(3) 0.8251(3) 0.50401(16) 0.0939(12) Uani 1 1 d . . . . .
F00B F 0.4105(3) 0.6407(3) 0.56709(16) 0.0959(13) Uani 1 1 d . . . . .
N00C N 0.6631(3) 0.4680(3) 0.88882(18) 0.0547(11) Uani 1 1 d . . . . .
F00D F 1.4261(3) 0.8246(3) 0.87081(17) 0.0978(13) Uani 1 1 d . . . . .
F00E F 0.9451(4) 0.1094(3) 0.92061(16) 0.1041(15) Uani 1 1 d . . . . .
F00F F 1.2709(3) 0.7654(3) 0.9001(2) 0.0965(13) Uani 1 1 d . . . . .
F00G F 0.8051(3) 0.1537(3) 0.93200(19) 0.1027(13) Uani 1 1 d . . . . .
F00H F 0.9294(3) 0.2504(3) 0.89141(18) 0.0947(12) Uani 1 1 d . . . . .
F00I F 0.2825(3) 0.5821(3) 0.61708(17) 0.0949(12) Uani 1 1 d . . . . .
F00J F 1.3454(3) 0.9268(3) 0.90071(18) 0.0917(12) Uani 1 1 d . . . . .
N00K N 0.5415(3) 0.5638(3) 0.88964(17) 0.0558(11) Uani 1 1 d . . . . .
N00L N 0.7247(4) 0.5433(4) 0.64595(18) 0.0605(12) Uani 1 1 d . . . . .
N00M N 0.8300(4) 0.4931(3) 0.56745(19) 0.0603(12) Uani 1 1 d . . . . .
N00N N 0.6593(3) 0.6975(3) 0.81865(18) 0.0566(11) Uani 1 1 d . . . . .
N00O N 1.0320(3) 0.6497(3) 0.74618(18) 0.0557(11) Uani 1 1 d . . . . .
N00P N 0.5773(3) 0.5272(3) 0.78337(19) 0.0585(12) Uani 1 1 d . . . . .
N00Q N 0.8356(4) 0.8084(4) 0.7225(2) 0.0670(13) Uani 1 1 d . . . . .
N00R N 0.4364(3) 0.2839(3) 0.67593(18) 0.0556(11) Uani 1 1 d . . . . .
N00S N 0.7904(3) 0.5575(3) 0.82802(17) 0.0539(11) Uani 1 1 d . . . . .
N00T N 0.6422(3) 0.3139(3) 0.71956(18) 0.0571(11) Uani 1 1 d . . . . .
H00T H 0.580467 0.312772 0.707636 0.068 Uiso 1 1 calc R . . . .
N00U N 0.8855(3) 0.4374(3) 0.6578(2) 0.0602(12) Uani 1 1 d . . . . .
N00V N 0.5260(3) 0.4389(3) 0.75791(18) 0.0551(11) Uani 1 1 d . . . . .
H00V H 0.532888 0.383828 0.769203 0.066 Uiso 1 1 calc R . . . .
N00W N 0.7775(3) 0.6314(3) 0.67270(19) 0.0594(12) Uani 1 1 d . . . . .
N00X N 0.7543(3) 0.6777(3) 0.90819(18) 0.0565(11) Uani 1 1 d . . . . .
N00Y N 0.7338(4) 0.2898(3) 0.58852(19) 0.0589(12) Uani 1 1 d . . . . .
N00Z N 0.7237(3) 0.3583(3) 0.69412(19) 0.0579(11) Uani 1 1 d . . . . .
N010 N 0.5133(3) 0.2554(3) 0.80283(18) 0.0587(12) Uani 1 1 d . . . . .
N011 N 0.8710(3) 0.6032(3) 0.80096(18) 0.0541(11) Uani 1 1 d . . . . .
N012 N 0.6209(3) 0.3938(3) 0.58728(18) 0.0562(11) Uani 1 1 d . . . . .
N013 N 1.0012(3) 0.7582(4) 0.6673(2) 0.0649(13) Uani 1 1 d . . . . .
N014 N 0.9930(4) 0.8255(4) 0.7958(2) 0.0646(13) Uani 1 1 d . . . . .
N015 N 1.1155(4) 0.4897(4) 0.9607(2) 0.0721(14) Uani 1 1 d . . . . .
N016 N 0.5073(4) 0.1309(4) 0.6763(2) 0.0680(13) Uani 1 1 d . . . . .
F017 F 1.4056(3) 0.8400(4) 0.96021(18) 0.1097(15) Uani 1 1 d . . . . .
C018 C 0.5923(4) 0.2213(4) 0.8002(2) 0.0494(12) Uani 1 1 d . . . . .
C019 C 0.4824(4) 0.6221(4) 0.8888(2) 0.0560(13) Uani 1 1 d . . . . .
H019 H 0.503375 0.682599 0.872372 0.067 Uiso 1 1 calc R . . . .
C01A C 0.5443(4) 0.5899(4) 0.7521(2) 0.0558(13) Uani 1 1 d . . . . .
C01B C 0.5905(4) 0.6902(4) 0.7723(2) 0.0537(13) Uani 1 1 d . . . . .
C01C C 0.5849(4) 0.4246(4) 0.9173(2) 0.0540(13) Uani 1 1 d . . . . .
C01D C 0.8167(4) 0.4883(4) 0.8565(2) 0.0569(13) Uani 1 1 d . . . . .
C01E C 0.7413(4) 0.4300(4) 0.8883(2) 0.0517(13) Uani 1 1 d . . . . .
C01F C 0.6394(4) 0.5531(4) 0.6170(2) 0.0566(14) Uani 1 1 d . . . . .
C01G C 0.7080(4) 0.7838(4) 0.8455(2) 0.0538(13) Uani 1 1 d . . . . .
C01H C 0.3754(4) 0.2019(4) 0.6465(2) 0.0557(13) Uani 1 1 d . . . . .
N01I N 0.3598(4) 0.3291(4) 0.8094(2) 0.0723(14) Uani 1 1 d . . . . .
C01J C 0.5121(4) 0.4799(4) 0.9155(2) 0.0546(13) Uani 1 1 d . . . . .
C01K C 0.3983(4) 0.3591(4) 0.6799(2) 0.0536(13) Uani 1 1 d . . . . .
C01L C 1.1012(4) 0.5629(5) 0.9628(2) 0.0642(15) Uani 1 1 d . . . . .
C01M C 0.4620(4) 0.4461(4) 0.7124(2) 0.0579(14) Uani 1 1 d . . . . .
C01N C 0.5705(4) 0.7734(4) 0.7527(2) 0.0587(14) Uani 1 1 d . . . . .
H01N H 0.523931 0.769722 0.720762 0.070 Uiso 1 1 calc R . . . .
C01O C 0.4232(4) 0.4514(4) 0.9392(2) 0.0565(13) Uani 1 1 d . . . . .
H01O H 0.404825 0.392259 0.957130 0.068 Uiso 1 1 calc R . . . .
C01P C 0.4716(4) 0.5426(4) 0.7085(2) 0.0518(12) Uani 1 1 d . . . . .
H01P H 0.436420 0.571128 0.681910 0.062 Uiso 1 1 calc R . . . .
C01Q C 0.7617(4) 0.7933(4) 0.6797(2) 0.0598(14) Uani 1 1 d . . . . .
C01R C 0.5816(4) 0.3424(4) 0.9455(2) 0.0568(13) Uani 1 1 d . . . . .
H01R H 0.527207 0.313744 0.965889 0.068 Uiso 1 1 calc R . . . .
C01S C 0.5741(4) 0.3079(4) 0.5595(2) 0.0590(14) Uani 1 1 d . . . . .
C01T C 0.4211(4) 0.1195(4) 0.6436(2) 0.0553(13) Uani 1 1 d . . . . .
C01U C 0.6914(4) 0.8676(4) 0.8280(2) 0.0612(15) Uani 1 1 d . . . . .
H01U H 0.726636 0.928202 0.847057 0.073 Uiso 1 1 calc R . . . .
C01V C 0.3924(4) 0.5963(4) 0.9111(2) 0.0631(15) Uani 1 1 d . . . . .
H01V H 0.351945 0.638301 0.908858 0.076 Uiso 1 1 calc R . . . .
C01W C 0.7229(4) 0.6935(4) 0.6574(2) 0.0563(14) Uani 1 1 d . . . . .
C01X C 0.8023(4) 0.3438(4) 0.7258(2) 0.0619(15) Uani 1 1 d . . . . .
C01Y C 0.7699(4) 0.7729(4) 0.8956(2) 0.0558(13) Uani 1 1 d . . . . .
C01Z C 0.7410(4) 0.3473(4) 0.9158(2) 0.0563(13) Uani 1 1 d . . . . .
H01Z H 0.795831 0.321865 0.915712 0.068 Uiso 1 1 calc R . . . .
C020 C 0.3731(5) 0.0360(4) 0.6087(2) 0.0639(15) Uani 1 1 d . . . . .
H020 H 0.312141 0.030499 0.585844 0.077 Uiso 1 1 calc R . . . .
C021 C 0.8982(4) 0.3889(4) 0.7054(2) 0.0622(15) Uani 1 1 d . . . . .
C022 C 0.6600(4) 0.3023(4) 0.9433(2) 0.0565(13) Uani 1 1 d . . . . .
H022 H 0.657485 0.243950 0.960858 0.068 Uiso 1 1 calc R . . . .
C023 C 1.1138(4) 0.6906(4) 0.7212(2) 0.0593(14) Uani 1 1 d . . . . .
C024 C 0.6358(4) 0.6466(4) 0.6230(2) 0.0570(14) Uani 1 1 d . . . . .
H024 H 0.585334 0.672615 0.607307 0.068 Uiso 1 1 calc R . . . .
C025 C 0.2815(4) 0.1937(4) 0.6211(2) 0.0600(14) Uani 1 1 d . . . . .
H025 H 0.242073 0.135172 0.601216 0.072 Uiso 1 1 calc R . . . .
C026 C 0.4367(4) 0.2055(4) 0.8318(2) 0.0567(13) Uani 1 1 d . . . . .
C027 C 0.4165(4) -0.0382(4) 0.6083(2) 0.0620(15) Uani 1 1 d . . . . .
H027 H 0.385634 -0.095771 0.585480 0.074 Uiso 1 1 calc R . . . .
C028 C 0.6674(5) 0.2710(4) 0.7660(2) 0.0602(14) Uani 1 1 d . . . . .
C029 C 0.3503(4) 0.2450(4) 0.8327(2) 0.0621(14) Uani 1 1 d . . . . .
C02A C 0.6212(4) 0.8614(4) 0.7815(2) 0.0593(14) Uani 1 1 d . . . . .
H02A H 0.608049 0.918600 0.769446 0.071 Uiso 1 1 calc R . . . .
C02B C 0.9131(4) 0.4871(4) 0.8496(2) 0.0503(12) Uani 1 1 d . . . . .
H02B H 0.948847 0.446243 0.865494 0.060 Uiso 1 1 calc R . . . .
C02C C 0.4294(5) 0.3554(5) 0.5331(2) 0.0702(17) Uani 1 1 d . . . . .
H02C H 0.362702 0.341282 0.515192 0.084 Uiso 1 1 calc R . . . .
C02D C 0.8754(4) 0.7360(4) 0.9902(2) 0.0633(15) Uani 1 1 d . . . . .
H02D H 0.909356 0.721635 1.023204 0.076 Uiso 1 1 calc R . . . .
C02E C 1.0391(4) 0.5963(4) 0.7906(2) 0.0571(14) Uani 1 1 d . . . . .
C02F C 0.5752(4) 0.4649(4) 0.5873(2) 0.0581(14) Uani 1 1 d . . . . .
C02G C 0.8059(5) 0.6608(5) 0.9549(2) 0.0649(15) Uani 1 1 d . . . . .
H02G H 0.795223 0.595764 0.964559 0.078 Uiso 1 1 calc R . . . .
C02H C 0.4781(5) 0.4475(4) 0.5597(2) 0.0635(15) Uani 1 1 d . . . . .
H02H H 0.446025 0.496487 0.558928 0.076 Uiso 1 1 calc R . . . .
C02I C 0.3059(4) 0.3572(4) 0.6545(2) 0.0619(15) Uani 1 1 d . . . . .
H02I H 0.283729 0.412652 0.656848 0.074 Uiso 1 1 calc R . . . .
C02J C 0.8395(4) 0.8493(4) 0.9289(2) 0.0573(13) Uani 1 1 d . . . . .
H02J H 0.849905 0.914283 0.919127 0.069 Uiso 1 1 calc R . . . .
C02K C 0.6386(4) 0.2451(4) 0.5612(2) 0.0606(14) Uani 1 1 d . . . . .
C02L C 0.9332(5) 0.5222(5) 0.5812(2) 0.0659(16) Uani 1 1 d . . . . .
C02M C 0.9437(4) 0.5587(4) 0.8145(2) 0.0552(13) Uani 1 1 d . . . . .
C02N C 1.1649(5) 0.7841(4) 0.6369(2) 0.0653(16) Uani 1 1 d . . . . .
H02N H 1.230213 0.777143 0.643315 0.078 Uiso 1 1 calc R . . . .
C02O C 0.8924(4) 0.8299(4) 0.9755(3) 0.0651(15) Uani 1 1 d . . . . .
H02O H 0.940631 0.881258 0.997614 0.078 Uiso 1 1 calc R . . . .
C02P C 0.3607(4) 0.5104(4) 0.9365(2) 0.0593(14) Uani 1 1 d . . . . .
H02P H 0.298558 0.491865 0.951683 0.071 Uiso 1 1 calc R . . . .
C02Q C 0.9597(4) 0.9043(4) 0.7929(3) 0.0628(15) Uani 1 1 d . . . . .
C02R C 0.9642(4) 0.4807(5) 0.6316(2) 0.0656(15) Uani 1 1 d . . . . .
C02S C 0.6013(5) 0.1403(4) 0.8278(2) 0.0639(15) Uani 1 1 d . . . . .
H02S H 0.658463 0.118850 0.825935 0.077 Uiso 1 1 calc R . . . .
C02T C 0.4778(5) 0.2856(5) 0.5327(2) 0.0668(16) Uani 1 1 d . . . . .
H02T H 0.445472 0.223777 0.514404 0.080 Uiso 1 1 calc R . . . .
C02U C 0.7315(5) 0.8701(4) 0.6596(3) 0.0667(16) Uani 1 1 d . . . . .
H02U H 0.680297 0.859831 0.629194 0.080 Uiso 1 1 calc R . . . .
C02V C 1.0949(4) 0.7485(4) 0.6728(2) 0.0621(15) Uani 1 1 d . . . . .
C02W C 0.9971(5) 0.9803(4) 0.8327(3) 0.0695(17) Uani 1 1 d . . . . .
H02W H 0.972857 1.034638 0.829944 0.083 Uiso 1 1 calc R . . . .
C02X C 0.7925(5) 0.5241(4) 0.5205(2) 0.0660(15) Uani 1 1 d . . . . .
H02X H 0.721834 0.502180 0.510027 0.079 Uiso 1 1 calc R . . . .
C02Y C 0.6105(5) 0.1506(4) 0.5385(2) 0.0702(17) Uani 1 1 d . . . . .
H02Y H 0.543772 0.120283 0.521593 0.084 Uiso 1 1 calc R . . . .
C02Z C 1.2068(4) 0.6784(5) 0.7385(3) 0.0651(15) Uani 1 1 d . . . . .
H02Z H 1.263428 0.705520 0.719362 0.078 Uiso 1 1 calc R . . . .
C030 C 1.1305(4) 0.5832(4) 0.8109(2) 0.0607(14) Uani 1 1 d . . . . .
H030 H 1.135012 0.546161 0.842265 0.073 Uiso 1 1 calc R . . . .
C031 C 0.7722(4) 0.2896(4) 0.7709(2) 0.0568(14) Uani 1 1 d . . . . .
H031 H 0.813370 0.269729 0.798713 0.068 Uiso 1 1 calc R . . . .
C032 C 0.8802(4) 0.8983(4) 0.7467(2) 0.0599(14) Uani 1 1 d . . . . .
C033 C 1.2140(4) 0.6249(5) 0.7848(2) 0.0664(15) Uani 1 1 d . . . . .
H033 H 1.276946 0.617190 0.798374 0.080 Uiso 1 1 calc R . . . .
C034 C 0.7997(5) 0.2378(4) 0.5904(2) 0.0641(15) Uani 1 1 d . . . . .
H034 H 0.865541 0.266760 0.608920 0.077 Uiso 1 1 calc R . . . .
C035 C 0.5242(5) 0.0918(5) 0.8582(3) 0.0699(16) Uani 1 1 d . . . . .
H035 H 0.527583 0.036479 0.877491 0.084 Uiso 1 1 calc R . . . .
C036 C 0.8511(5) 0.9768(4) 0.7290(3) 0.0653(15) Uani 1 1 d . . . . .
H036 H 0.881078 1.039340 0.746966 0.078 Uiso 1 1 calc R . . . .
C037 C 0.2441(5) 0.2718(5) 0.6247(2) 0.0682(16) Uani 1 1 d . . . . .
H037 H 0.178779 0.267686 0.607604 0.082 Uiso 1 1 calc R . . . .
N038 N 0.6355(4) 0.7813(5) 1.0035(3) 0.0892(18) Uani 1 1 d . . . . .
C039 C 0.7771(5) 0.9616(4) 0.6843(3) 0.0677(16) Uani 1 1 d . . . . .
H039 H 0.757560 1.014734 0.670582 0.081 Uiso 1 1 calc R . . . .
C03A C 0.7763(6) 0.1462(5) 0.5669(3) 0.0756(18) Uani 1 1 d . . . . .
H03A H 0.826058 0.113924 0.568680 0.091 Uiso 1 1 calc R . . . .
C03B C 0.9930(5) 0.3838(5) 0.7244(3) 0.0738(17) Uani 1 1 d . . . . .
H03B H 1.001817 0.348433 0.755958 0.089 Uiso 1 1 calc R . . . .
C03C C 1.0686(5) 0.9795(5) 0.8763(3) 0.0696(16) Uani 1 1 d . . . . .
H03C H 1.091787 1.031030 0.904018 0.084 Uiso 1 1 calc R . . . .
C03D C 1.1380(4) 0.8309(4) 0.5909(2) 0.0635(15) Uani 1 1 d . . . . .
H03D H 1.184442 0.855397 0.565156 0.076 Uiso 1 1 calc R . . . .
C03E C 1.1053(5) 0.9007(5) 0.8781(3) 0.0707(16) Uani 1 1 d . . . . .
H03E H 1.156717 0.897582 0.906121 0.085 Uiso 1 1 calc R . . . .
C03F C 0.4436(5) 0.1261(5) 0.8596(3) 0.0695(16) Uani 1 1 d . . . . .
H03F H 0.391014 0.094011 0.880416 0.083 Uiso 1 1 calc R . . . .
C03G C 1.0639(5) 0.8270(5) 0.8375(3) 0.0686(16) Uani 1 1 d . . . . .
H03G H 1.087918 0.772509 0.839357 0.082 Uiso 1 1 calc R . . . .
C03H C 1.0832(5) 0.6560(5) 0.9652(3) 0.0745(18) Uani 1 1 d . . . . .
H03H H 1.025719 0.654583 0.938225 0.112 Uiso 1 1 calc GR . . . .
H03N H 1.143005 0.706538 0.956657 0.112 Uiso 1 1 calc GR . . . .
H03V H 1.068699 0.669854 1.002526 0.112 Uiso 1 1 calc GR . . . .
C03I C 0.5056(5) -0.0263(5) 0.6418(3) 0.0692(16) Uani 1 1 d . . . . .
H03I H 0.536716 -0.076055 0.642383 0.083 Uiso 1 1 calc R . . . .
C03J C 0.9963(5) 0.5839(5) 0.5492(3) 0.0735(17) Uani 1 1 d . . . . .
H03J H 1.067012 0.603427 0.559193 0.088 Uiso 1 1 calc R . . . .
C03K C 1.0737(5) 0.4294(5) 0.6979(3) 0.0730(17) Uani 1 1 d . . . . .
H03K H 1.138868 0.427865 0.711980 0.088 Uiso 1 1 calc R . . . .
C03L C 0.6821(5) 0.1004(5) 0.5409(3) 0.0718(17) Uani 1 1 d . . . . .
H03L H 0.665369 0.036411 0.524931 0.086 Uiso 1 1 calc R . . . .
C03M C 0.1977(5) 0.3260(5) 0.8356(3) 0.0700(16) Uani 1 1 d . . . . .
H03M H 0.146430 0.356027 0.836314 0.084 Uiso 1 1 calc R . . . .
C03N C 0.6361(5) 0.8564(6) 0.9908(3) 0.0774(18) Uani 1 1 d . . . . .
C03O C 0.9763(5) 0.8023(5) 0.6225(3) 0.0758(18) Uani 1 1 d . . . . .
H03O H 0.910390 0.807989 0.616918 0.091 Uiso 1 1 calc R . . . .
C03P C 0.9550(6) 0.6176(5) 0.5017(3) 0.084(2) Uani 1 1 d . . . . .
H03P H 0.997294 0.661684 0.479717 0.101 Uiso 1 1 calc R . . . .
C03Q C 0.2818(5) 0.3669(5) 0.8110(3) 0.0751(18) Uani 1 1 d . . . . .
H03Q H 0.286837 0.425995 0.793811 0.090 Uiso 1 1 calc R . . . .
C03R C 0.8517(5) 0.5858(5) 0.4872(3) 0.0747(18) Uani 1 1 d . . . . .
H03R H 0.822382 0.606375 0.454575 0.090 Uiso 1 1 calc R . . . .
C03S C 0.2667(5) 0.1997(5) 0.8585(3) 0.090(2) Uani 1 1 d . . . . .
H03S H 0.262248 0.140789 0.875861 0.108 Uiso 1 1 calc R . . . .
C03T C 1.0611(4) 0.4788(5) 0.6499(3) 0.0710(17) Uani 1 1 d . . . . .
H03T H 1.116513 0.509774 0.630710 0.085 Uiso 1 1 calc R . . . .
C03U C 0.5494(5) 0.0582(5) 0.6745(3) 0.0752(18) Uani 1 1 d . . . . .
H03U H 0.611504 0.065804 0.696705 0.090 Uiso 1 1 calc R . . . .
B03V B 0.3394(5) 0.6655(5) 0.5945(3) 0.0582(16) Uani 1 1 d . . . . .
C03W C 1.0430(5) 0.8409(5) 0.5833(3) 0.0713(17) Uani 1 1 d . . . . .
H03W H 1.022937 0.872877 0.552643 0.086 Uiso 1 1 calc R . . . .
C03X C 0.1901(5) 0.2406(5) 0.8589(3) 0.086(2) Uani 1 1 d . . . . .
H03X H 0.131727 0.208728 0.875532 0.103 Uiso 1 1 calc R . . . .
B03Y B 0.8094(5) 0.9086(5) 0.5182(3) 0.0629(17) Uani 1 1 d . . . . .
B03Z B 0.8785(6) 0.1552(6) 0.8976(3) 0.0709(19) Uani 1 1 d . . . . .
C040 C 0.6395(6) 0.9534(5) 0.9745(3) 0.091(2) Uani 1 1 d . . . . .
H04A H 0.591963 0.948547 0.941208 0.137 Uiso 1 1 calc GR . . . .
H04B H 0.707627 0.988549 0.966730 0.137 Uiso 1 1 calc GR . . . .
H04C H 0.621258 0.988277 1.004622 0.137 Uiso 1 1 calc GR . . . .
B041 B 1.3596(6) 0.8397(6) 0.9064(3) 0.075(2) Uani 1 1 d . . . . .
N042 N 1.2017(8) 1.0018(12) 0.7485(6) 0.215(7) Uani 1 1 d . . . . .
C043 C 1.2668(10) 0.9699(9) 0.7535(4) 0.127(4) Uani 1 1 d . . . . .
C044 C 1.3538(9) 0.9280(8) 0.7557(4) 0.143(4) Uani 1 1 d . . . . .
H04D H 1.347014 0.887408 0.721841 0.215 Uiso 1 1 calc GR . . . .
H04E H 1.353271 0.888760 0.787940 0.215 Uiso 1 1 calc GR . . . .
H04F H 1.417349 0.980857 0.758620 0.215 Uiso 1 1 calc GR . . . .
N045 N 0.9929(7) 1.1960(8) 0.6527(8) 0.252(8) Uani 1 1 d . . . . .
C046 C 1.0582(8) 1.0536(8) 0.6521(6) 0.183(6) Uani 1 1 d . . . . .
H04G H 1.091605 1.053895 0.618707 0.274 Uiso 1 1 calc GR . . . .
H04H H 1.002038 0.993678 0.651352 0.274 Uiso 1 1 calc GR . . . .
H04I H 1.106324 1.057467 0.684956 0.274 Uiso 1 1 calc GR . . . .
C047 C 1.0223(8) 1.1321(8) 0.6537(8) 0.188(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 1.894(4) . ?
Fe01 N00K 2.014(4) . ?
Fe01 N00N 1.901(5) . ?
Fe01 N00P 1.956(5) . ?
Fe01 N00S 2.027(4) . ?
Fe01 N00X 1.971(5) . ?
Fe02 N00L 2.006(5) . ?
Fe02 N00M 1.979(5) . ?
Fe02 N00U 1.889(5) . ?
Fe02 N00Y 2.004(5) . ?
Fe02 N00Z 1.959(5) . ?
Fe02 N012 1.900(5) . ?
Fe03 N00O 2.118(4) . ?
Fe03 N00Q 2.122(5) . ?
Fe03 N00W 2.137(5) . ?
Fe03 N011 2.145(5) . ?
Fe03 N013 2.263(5) . ?
Fe03 N014 2.327(5) . ?
F004 B03Y 1.403(7) . ?
F005 B03Y 1.396(8) . ?
F006 B03V 1.393(8) . ?
F007 B03V 1.365(7) . ?
F008 B03Y 1.397(8) . ?
F009 B03Z 1.390(8) . ?
F00A B03Y 1.370(8) . ?
F00B B03V 1.386(7) . ?
N00C C01C 1.360(7) . ?
N00C C01E 1.372(6) . ?
F00D B041 1.401(8) . ?
F00E B03Z 1.383(8) . ?
F00F B041 1.370(9) . ?
F00G B03Z 1.393(8) . ?
F00H B03Z 1.370(9) . ?
F00I B03V 1.396(8) . ?
F00J B041 1.346(8) . ?
N00K C019 1.352(6) . ?
N00K C01J 1.355(7) . ?
N00L N00W 1.376(7) . ?
N00L C01F 1.371(7) . ?
N00M C02L 1.383(7) . ?
N00M C02X 1.350(7) . ?
N00N C01B 1.384(7) . ?
N00N C01G 1.346(7) . ?
N00O C023 1.341(7) . ?
N00O C02E 1.357(7) . ?
N00P N00V 1.363(6) . ?
N00P C01A 1.354(7) . ?
N00Q C01Q 1.353(7) . ?
N00Q C032 1.354(8) . ?
N00R C01H 1.369(7) . ?
N00R C01K 1.359(7) . ?
N00S N011 1.372(6) . ?
N00S C01D 1.353(7) . ?
N00T N00Z 1.354(6) . ?
N00T C028 1.367(7) . ?
N00U C021 1.392(7) . ?
N00U C02R 1.333(7) . ?
N00V C01M 1.376(7) . ?
N00W C01W 1.382(7) . ?
N00X C01Y 1.379(7) . ?
N00X C02G 1.348(7) . ?
N00Y C02K 1.384(7) . ?
N00Y C034 1.359(7) . ?
N00Z C01X 1.351(7) . ?
N010 C018 1.352(6) . ?
N010 C026 1.377(7) . ?
N011 C02M 1.380(6) . ?
N012 C01S 1.347(7) . ?
N012 C02F 1.370(7) . ?
N013 C02V 1.360(7) . ?
N013 C03O 1.344(7) . ?
N014 C02Q 1.361(7) . ?
N014 C03G 1.338(7) . ?
N015 C01L 1.141(7) . ?
N016 C01T 1.338(7) . ?
N016 C03U 1.359(7) . ?
F017 B041 1.396(9) . ?
C018 C028 1.443(7) . ?
C018 C02S 1.399(7) . ?
C019 C01V 1.379(7) . ?
C01A C01B 1.453(8) . ?
C01A C01P 1.395(7) . ?
C01B C01N 1.403(7) . ?
C01C C01J 1.477(7) . ?
C01C C01R 1.380(7) . ?
C01D C01E 1.448(7) . ?
C01D C02B 1.389(7) . ?
C01E C01Z 1.387(7) . ?
C01F C024 1.377(8) . ?
C01F C02F 1.448(8) . ?
C01G C01U 1.373(7) . ?
C01G C01Y 1.460(8) . ?
C01H C01T 1.523(7) . ?
C01H C025 1.365(8) . ?
N01I C029 1.334(7) . ?
N01I C03Q 1.370(7) . ?
C01J C01O 1.385(7) . ?
C01K C01M 1.462(8) . ?
C01K C02I 1.370(7) . ?
C01L C03H 1.449(9) . ?
C01M C01P 1.373(8) . ?
C01N C02A 1.391(8) . ?
C01O C02P 1.398(7) . ?
C01Q C01W 1.454(8) . ?
C01Q C02U 1.389(8) . ?
C01R C022 1.398(7) . ?
C01S C02K 1.465(8) . ?
C01S C02T 1.378(8) . ?
C01T C020 1.408(8) . ?
C01U C02A 1.401(8) . ?
C01V C02P 1.377(8) . ?
C01W C024 1.383(8) . ?
C01X C021 1.456(8) . ?
C01X C031 1.391(8) . ?
C01Y C02J 1.406(8) . ?
C01Z C022 1.380(8) . ?
C020 C027 1.390(8) . ?
C021 C03B 1.388(8) . ?
C023 C02V 1.507(8) . ?
C023 C02Z 1.394(8) . ?
C025 C037 1.391(8) . ?
C026 C029 1.494(7) . ?
C026 C03F 1.372(8) . ?
C027 C03I 1.381(8) . ?
C028 C031 1.406(8) . ?
C029 C03S 1.384(8) . ?
C02B C02M 1.359(7) . ?
C02C C02H 1.409(9) . ?
C02C C02T 1.381(8) . ?
C02D C02G 1.419(8) . ?
C02D C02O 1.374(8) . ?
C02E C02M 1.475(8) . ?
C02E C030 1.394(7) . ?
C02F C02H 1.401(8) . ?
C02I C037 1.410(8) . ?
C02J C02O 1.369(8) . ?
C02K C02Y 1.390(8) . ?
C02L C02R 1.460(9) . ?
C02L C03J 1.377(9) . ?
C02N C02V 1.377(8) . ?
C02N C03D 1.400(8) . ?
C02Q C02W 1.387(8) . ?
C02Q C032 1.478(8) . ?
C02R C03T 1.395(8) . ?
C02S C035 1.397(8) . ?
C02U C039 1.379(8) . ?
C02W C03C 1.383(8) . ?
C02X C03R 1.370(8) . ?
C02Y C03L 1.407(8) . ?
C02Z C033 1.394(8) . ?
C030 C033 1.378(8) . ?
C032 C036 1.385(8) . ?
C034 C03A 1.365(8) . ?
C035 C03F 1.372(8) . ?
C036 C039 1.385(8) . ?
N038 C03N 1.137(9) . ?
C03A C03L 1.364(9) . ?
C03B C03K 1.365(9) . ?
C03C C03E 1.390(8) . ?
C03D C03W 1.379(8) . ?
C03E C03G 1.382(9) . ?
C03I C03U 1.383(9) . ?
C03J C03P 1.402(9) . ?
C03K C03T 1.407(9) . ?
C03M C03Q 1.360(9) . ?
C03M C03X 1.355(9) . ?
C03N C040 1.460(10) . ?
C03O C03W 1.415(8) . ?
C03P C03R 1.387(9) . ?
C03S C03X 1.379(8) . ?
N042 C043 1.141(16) . ?
C043 C044 1.518(15) . ?
N045 C047 1.123(13) . ?
C046 C047 1.379(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 79.88(18) . . ?
N00C Fe01 N00N 174.56(18) . . ?
N00C Fe01 N00P 101.1(2) . . ?
N00C Fe01 N00S 79.78(17) . . ?
N00C Fe01 N00X 98.54(19) . . ?
N00K Fe01 N00S 159.65(18) . . ?
N00N Fe01 N00K 94.86(18) . . ?
N00N Fe01 N00P 80.0(2) . . ?
N00N Fe01 N00S 105.46(18) . . ?
N00N Fe01 N00X 80.41(19) . . ?
N00P Fe01 N00K 87.94(18) . . ?
N00P Fe01 N00S 96.49(17) . . ?
N00P Fe01 N00X 160.36(18) . . ?
N00X Fe01 N00K 94.59(18) . . ?
N00X Fe01 N00S 87.89(18) . . ?
N00M Fe02 N00L 87.25(19) . . ?
N00M Fe02 N00Y 94.87(18) . . ?
N00U Fe02 N00L 104.8(2) . . ?
N00U Fe02 N00M 80.0(2) . . ?
N00U Fe02 N00Y 95.2(2) . . ?
N00U Fe02 N00Z 80.4(2) . . ?
N00U Fe02 N012 174.6(2) . . ?
N00Y Fe02 N00L 159.9(2) . . ?
N00Z Fe02 N00L 96.19(18) . . ?
N00Z Fe02 N00M 160.3(2) . . ?
N00Z Fe02 N00Y 88.53(18) . . ?
N012 Fe02 N00L 80.5(2) . . ?
N012 Fe02 N00M 99.15(19) . . ?
N012 Fe02 N00Y 79.5(2) . . ?
N012 Fe02 N00Z 100.57(19) . . ?
N00O Fe03 N00Q 150.7(2) . . ?
N00O Fe03 N00W 123.83(17) . . ?
N00O Fe03 N011 77.50(16) . . ?
N00O Fe03 N013 72.48(16) . . ?
N00O Fe03 N014 85.41(17) . . ?
N00Q Fe03 N00W 77.5(2) . . ?
N00Q Fe03 N011 120.42(17) . . ?
N00Q Fe03 N013 88.72(17) . . ?
N00Q Fe03 N014 72.42(19) . . ?
N00W Fe03 N011 102.37(18) . . ?
N00W Fe03 N013 91.19(18) . . ?
N00W Fe03 N014 149.81(17) . . ?
N011 Fe03 N013 149.71(17) . . ?
N011 Fe03 N014 90.37(17) . . ?
N013 Fe03 N014 91.14(18) . . ?
C01C N00C Fe01 120.3(3) . . ?
C01C N00C C01E 119.5(5) . . ?
C01E N00C Fe01 120.1(4) . . ?
C019 N00K Fe01 127.4(4) . . ?
C019 N00K C01J 118.0(5) . . ?
C01J N00K Fe01 114.5(3) . . ?
N00W N00L Fe02 136.9(4) . . ?
C01F N00L Fe02 113.4(4) . . ?
C01F N00L N00W 107.8(5) . . ?
C02L N00M Fe02 114.4(4) . . ?
C02X N00M Fe02 127.1(4) . . ?
C02X N00M C02L 118.2(5) . . ?
C01B N00N Fe01 118.3(4) . . ?
C01G N00N Fe01 119.8(4) . . ?
C01G N00N C01B 120.9(5) . . ?
C023 N00O Fe03 121.3(4) . . ?
C023 N00O C02E 119.8(5) . . ?
C02E N00O Fe03 116.7(3) . . ?
N00V N00P Fe01 139.1(4) . . ?
C01A N00P Fe01 116.6(4) . . ?
C01A N00P N00V 103.8(5) . . ?
C01Q N00Q Fe03 116.0(4) . . ?
C01Q N00Q C032 120.5(5) . . ?
C032 N00Q Fe03 121.4(4) . . ?
C01K N00R C01H 116.5(5) . . ?
N011 N00S Fe01 138.9(3) . . ?
C01D N00S Fe01 112.7(3) . . ?
C01D N00S N011 106.3(4) . . ?
N00Z N00T C028 111.9(5) . . ?
C021 N00U Fe02 118.1(4) . . ?
C02R N00U Fe02 120.8(4) . . ?
C02R N00U C021 120.2(5) . . ?
N00P N00V C01M 111.9(5) . . ?
N00L N00W Fe03 141.1(4) . . ?
N00L N00W C01W 105.7(5) . . ?
C01W N00W Fe03 112.8(4) . . ?
C01Y N00X Fe01 114.7(4) . . ?
C02G N00X Fe01 127.7(4) . . ?
C02G N00X C01Y 117.4(5) . . ?
C02K N00Y Fe02 114.9(4) . . ?
C034 N00Y Fe02 128.4(4) . . ?
C034 N00Y C02K 116.6(5) . . ?
N00T N00Z Fe02 138.3(4) . . ?
C01X N00Z Fe02 116.3(4) . . ?
C01X N00Z N00T 105.0(5) . . ?
C018 N010 C026 118.4(5) . . ?
N00S N011 Fe03 138.5(3) . . ?
N00S N011 C02M 106.8(4) . . ?
C02M N011 Fe03 113.0(3) . . ?
C01S N012 Fe02 120.8(4) . . ?
C01S N012 C02F 120.4(5) . . ?
C02F N012 Fe02 118.8(4) . . ?
C02V N013 Fe03 116.7(4) . . ?
C03O N013 Fe03 126.9(4) . . ?
C03O N013 C02V 116.5(5) . . ?
C02Q N014 Fe03 114.6(4) . . ?
C03G N014 Fe03 128.1(4) . . ?
C03G N014 C02Q 116.8(5) . . ?
C01T N016 C03U 117.5(6) . . ?
N010 C018 C028 116.9(5) . . ?
N010 C018 C02S 122.6(5) . . ?
C02S C018 C028 120.5(5) . . ?
N00K C019 C01V 121.9(5) . . ?
N00P C01A C01B 113.0(5) . . ?
N00P C01A C01P 112.2(5) . . ?
C01P C01A C01B 134.8(5) . . ?
N00N C01B C01A 111.0(5) . . ?
N00N C01B C01N 120.1(5) . . ?
C01N C01B C01A 128.8(5) . . ?
N00C C01C C01J 110.9(5) . . ?
N00C C01C C01R 121.7(5) . . ?
C01R C01C C01J 127.4(5) . . ?
N00S C01D C01E 115.6(5) . . ?
N00S C01D C02B 112.4(5) . . ?
C02B C01D C01E 132.0(5) . . ?
N00C C01E C01D 110.2(5) . . ?
N00C C01E C01Z 120.8(5) . . ?
C01Z C01E C01D 128.9(5) . . ?
N00L C01F C024 111.1(5) . . ?
N00L C01F C02F 113.8(5) . . ?
C024 C01F C02F 135.0(6) . . ?
N00N C01G C01U 121.5(5) . . ?
N00N C01G C01Y 111.2(5) . . ?
C01U C01G C01Y 127.1(5) . . ?
N00R C01H C01T 114.5(5) . . ?
C025 C01H N00R 123.5(5) . . ?
C025 C01H C01T 122.0(5) . . ?
C029 N01I C03Q 116.7(6) . . ?
N00K C01J C01C 113.8(5) . . ?
N00K C01J C01O 122.2(5) . . ?
C01O C01J C01C 123.9(5) . . ?
N00R C01K C01M 116.9(5) . . ?
N00R C01K C02I 123.3(5) . . ?
C02I C01K C01M 119.8(5) . . ?
N015 C01L C03H 179.7(7) . . ?
N00V C01M C01K 120.4(5) . . ?
C01P C01M N00V 106.9(5) . . ?
C01P C01M C01K 132.7(6) . . ?
C02A C01N C01B 117.7(6) . . ?
C01J C01O C02P 119.5(5) . . ?
C01M C01P C01A 105.2(5) . . ?
N00Q C01Q C01W 113.9(5) . . ?
N00Q C01Q C02U 120.4(6) . . ?
C02U C01Q C01W 125.6(6) . . ?
C01C C01R C022 118.6(5) . . ?
N012 C01S C02K 111.7(5) . . ?
N012 C01S C02T 122.2(6) . . ?
C02T C01S C02K 126.0(6) . . ?
N016 C01T C01H 116.4(5) . . ?
N016 C01T C020 122.9(5) . . ?
C020 C01T C01H 120.7(5) . . ?
C01G C01U C02A 118.4(6) . . ?
C02P C01V C019 120.7(5) . . ?
N00W C01W C01Q 117.9(5) . . ?
N00W C01W C024 111.7(5) . . ?
C024 C01W C01Q 130.4(5) . . ?
N00Z C01X C021 113.0(5) . . ?
N00Z C01X C031 112.0(5) . . ?
C031 C01X C021 135.0(6) . . ?
N00X C01Y C01G 113.3(5) . . ?
N00X C01Y C02J 121.4(5) . . ?
C02J C01Y C01G 125.3(5) . . ?
C022 C01Z C01E 119.2(5) . . ?
C027 C020 C01T 118.6(6) . . ?
N00U C021 C01X 111.0(5) . . ?
C03B C021 N00U 119.5(6) . . ?
C03B C021 C01X 129.3(6) . . ?
C01Z C022 C01R 120.2(5) . . ?
N00O C023 C02V 114.0(5) . . ?
N00O C023 C02Z 122.1(5) . . ?
C02Z C023 C02V 123.9(5) . . ?
C01F C024 C01W 103.7(5) . . ?
C01H C025 C037 119.4(6) . . ?
N010 C026 C029 116.4(5) . . ?
C03F C026 N010 120.3(5) . . ?
C03F C026 C029 123.2(5) . . ?
C03I C027 C020 118.5(6) . . ?
N00T C028 C018 121.1(5) . . ?
N00T C028 C031 106.5(5) . . ?
C031 C028 C018 132.3(5) . . ?
N01I C029 C026 116.3(5) . . ?
N01I C029 C03S 121.5(5) . . ?
C03S C029 C026 122.2(6) . . ?
C01N C02A C01U 121.4(5) . . ?
C02M C02B C01D 102.9(5) . . ?
C02T C02C C02H 120.6(6) . . ?
C02O C02D C02G 118.5(6) . . ?
N00O C02E C02M 113.3(5) . . ?
N00O C02E C030 121.1(5) . . ?
C030 C02E C02M 125.6(5) . . ?
N012 C02F C01F 112.0(5) . . ?
N012 C02F C02H 120.1(5) . . ?
C02H C02F C01F 127.9(5) . . ?
N00X C02G C02D 122.9(6) . . ?
C02F C02H C02C 118.2(6) . . ?
C01K C02I C037 119.1(6) . . ?
C02O C02J C01Y 119.9(6) . . ?
N00Y C02K C01S 112.6(5) . . ?
N00Y C02K C02Y 121.9(6) . . ?
C02Y C02K C01S 125.5(6) . . ?
N00M C02L C02R 112.8(5) . . ?
C03J C02L N00M 121.2(6) . . ?
C03J C02L C02R 125.9(6) . . ?
N011 C02M C02E 117.0(5) . . ?
C02B C02M N011 111.7(5) . . ?
C02B C02M C02E 131.3(5) . . ?
C02V C02N C03D 118.7(5) . . ?
C02J C02O C02D 119.8(6) . . ?
C01V C02P C01O 117.5(5) . . ?
N014 C02Q C02W 120.3(6) . . ?
N014 C02Q C032 114.7(5) . . ?
C02W C02Q C032 124.9(5) . . ?
N00U C02R C02L 111.1(5) . . ?
N00U C02R C03T 122.2(6) . . ?
C03T C02R C02L 126.6(6) . . ?
C035 C02S C018 118.3(5) . . ?
C01S C02T C02C 118.4(6) . . ?
C039 C02U C01Q 119.0(6) . . ?
N013 C02V C023 113.2(5) . . ?
N013 C02V C02N 124.0(6) . . ?
C02N C02V C023 122.7(5) . . ?
C03C C02W C02Q 122.0(6) . . ?
N00M C02X C03R 123.0(6) . . ?
C02K C02Y C03L 119.2(6) . . ?
C033 C02Z C023 117.8(5) . . ?
C033 C030 C02E 118.8(5) . . ?
C01X C031 C028 104.6(5) . . ?
N00Q C032 C02Q 114.7(5) . . ?
N00Q C032 C036 121.3(6) . . ?
C036 C032 C02Q 124.0(6) . . ?
C030 C033 C02Z 120.4(6) . . ?
N00Y C034 C03A 123.4(6) . . ?
C03F C035 C02S 118.4(6) . . ?
C032 C036 C039 118.1(6) . . ?
C025 C037 C02I 118.0(6) . . ?
C02U C039 C036 120.7(6) . . ?
C03L C03A C034 120.7(6) . . ?
C03K C03B C021 120.0(6) . . ?
C02W C03C C03E 117.7(6) . . ?
C03W C03D C02N 119.1(5) . . ?
C03G C03E C03C 117.1(6) . . ?
C035 C03F C026 121.9(6) . . ?
N014 C03G C03E 126.0(6) . . ?
C027 C03I C03U 119.8(6) . . ?
C02L C03J C03P 119.3(6) . . ?
C03B C03K C03T 120.6(6) . . ?
C03A C03L C02Y 118.2(6) . . ?
C03X C03M C03Q 117.2(6) . . ?
N038 C03N C040 178.6(8) . . ?
N013 C03O C03W 123.5(6) . . ?
C03R C03P C03J 119.2(7) . . ?
C03M C03Q N01I 124.7(6) . . ?
C02X C03R C03P 119.0(7) . . ?
C03X C03S C029 119.5(6) . . ?
C02R C03T C03K 117.5(6) . . ?
N016 C03U C03I 122.7(6) . . ?
F006 B03V F00I 105.8(5) . . ?
F007 B03V F006 112.0(5) . . ?
F007 B03V F00B 110.0(5) . . ?
F007 B03V F00I 110.1(5) . . ?
F00B B03V F006 111.3(6) . . ?
F00B B03V F00I 107.4(5) . . ?
C03D C03W C03O 118.2(6) . . ?
C03M C03X C03S 120.3(7) . . ?
F005 B03Y F004 108.5(5) . . ?
F005 B03Y F008 107.6(5) . . ?
F008 B03Y F004 109.1(5) . . ?
F00A B03Y F004 110.4(5) . . ?
F00A B03Y F005 110.6(5) . . ?
F00A B03Y F008 110.5(6) . . ?
F009 B03Z F00G 109.0(6) . . ?
F00E B03Z F009 108.3(5) . . ?
F00E B03Z F00G 111.0(6) . . ?
F00H B03Z F009 111.9(6) . . ?
F00H B03Z F00E 109.4(6) . . ?
F00H B03Z F00G 107.3(5) . . ?
F00F B041 F00D 111.3(7) . . ?
F00F B041 F017 107.7(6) . . ?
F00J B041 F00D 111.6(6) . . ?
F00J B041 F00F 112.4(6) . . ?
F00J B041 F017 107.1(7) . . ?
F017 B041 F00D 106.4(6) . . ?
N042 C043 C044 175.8(12) . . ?
N045 C047 C046 177(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
