#------------------------------------------------------------------------------
#$Date: 2026-06-12 23:54:45 +0100 (Fri, 12 Jun 2026) $
#$Revision: 306562 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721128.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7721128
loop_
_publ_author_name
'\<Cierny, Oliver'
'Sagatova, Alexandra'
'Orvo\<s, Jakub'
'Pavlik, Jan'
'Moncol, Jan'
'Nemec, Ivan'
'Halahovets, Yuriy'
'Hofbauerov\'a, Monika'
'Siffalovic, Peter'
'Micusik, Matej'
'Meunier, Jean-Fran\,cois'
'Brachnakova, Barbora'
'Fischer, R\'obert'
'Michalik, Martin'
'Salitros, Ivan'
_publ_section_title
;
 Light-Responsive Spin-Crossover Iron(II) Complexes with
 Azo-Pyridyl-Benzimidazole Ligands for Molecular Thin Films
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00668J
_journal_year                    2026
_chemical_formula_moiety         'C54 H39 Fe N15, C6 H14 O, 2(B F4)'
_chemical_formula_sum            'C60 H53 B2 F8 Fe N15 O'
_chemical_formula_weight         1229.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2026-02-19 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                73.089(4)
_cell_angle_beta                 76.859(4)
_cell_angle_gamma                74.175(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5947(5)
_cell_length_b                   14.3220(7)
_cell_length_c                   17.2535(8)
_cell_measurement_reflns_used    24158
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      2.71
_cell_volume                     2827.5(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27870
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.328
_diffrn_reflns_theta_min         2.712
_exptl_absorpt_coefficient_mu    2.857
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         10210
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0712
_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/[\s^2^(Fo^2^)+(0.1374P)^2^+0.7992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7498
_reflns_number_total             10210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00668j2.cif
_cod_data_source_block           in_2022_61_auto
_cod_database_code               7721128
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_max   0.572
_shelx_estimated_absorpt_t_min   0.502
_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. Restrained distances
 F3-B1 \\sim F3A-B1A
 with sigma of 0.02
 F1-F4 \\sim F1A-F4A
 with sigma of 0.04
 F2-B1 \\sim F2-B1A
 with sigma of 0.02
 F1-B1 \\sim F1A-B1A
 with sigma of 0.02
 F2-F1 \\sim F2-F1A
 with sigma of 0.04
 F4-B1 \\sim F4A-B1A
 with sigma of 0.02
 F2-F4 \\sim F2-F4A
 with sigma of 0.04
 F3-F2 \\sim F3A-F2
 with sigma of 0.04
 F3-F1 \\sim F3A-F1A
 with sigma of 0.04
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 F5-B2 \\sim F5A-B2
 with sigma of 0.02
 F6-B2 \\sim F6A-B2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(B1A) = Uanis(B1)
Uanis(F1A) = Uanis(F1) = Uanis(F4A) = Uanis(F3A) = Uanis(F3)
Uanis(F6A) = Uanis(F5A) = Uanis(F5) = Uanis(F6)
4. Rigid body (RIGU) restrains
 F1A, F1, F4A, F3A, F3, B1, B1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(F3A)=Sof(B1A)=Sof(F1A)=Sof(F4A)=1-FVAR(1)
 Sof(F3)=Sof(F1)=Sof(F4)=Sof(B1)=FVAR(1)
 Sof(F6A)=Sof(F5A)=1-FVAR(2)
 Sof(F5)=Sof(F6)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C56(H56), C58(H58)
6.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N9(H9), C52(H52), C21(H21), C9(H9A), C29(H29), C30(H30),
 C27(H27), C20(H20), C17(H17), C14(H14), C33(H33), C18(H18), C40(H40), C12(H12),
  C15(H15), C5(H5), C47(H47), C42(H42), C22(H22), C16(H16), C54(H54), C2(H2),
 C34(H34), C48(H48), C4(H4), C51(H51), C41(H41), C19(H19), C35(H35), C53(H53),
 C39(H39), C50(H50), C11(H11), C36(H36), C3(H3A), C45(H45), C32(H32)
6.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C57(H57A,H57B,H57C), C55(H55A,H55B,
 H55C)
;
_shelx_res_file
;
TITL in_2022_61_auto_a.res in P-1
    in_2022_61_auto.res
    created by SHELXL-2019/2 at 21:49:38 on 15-Mar-2023
REM Old TITL in_2022_61_auto in P-1 #2
REM SHELXT solution in P-1
REM R1 0.172, Rweak 0.026, Alpha 0.105, Orientation as input
REM Formula found by SHELXT: C64 B F Fe N9 O8
CELL 1.54184 12.594662 14.32201 17.253486 73.0894 76.8587 74.1752
ZERR 2 0.000481 0.000674 0.000825 0.0043 0.0037 0.0037
LATT 1
SFAC C H B F Fe N O
UNIT 120 106 4 16 2 30 2
SADI F3 B1 F3A B1A
SADI 0.04 F1 F4 F1A F4A
SADI F2 B1 F2 B1A
SADI F1 B1 F1A B1A
SADI 0.04 F2 F1 F2 F1A
SADI F4 B1 F4A B1A
EADP B1A B1
SADI 0.04 F2 F4 F2 F4A
SADI 0.04 F3 F2 F3A F2
SADI 0.04 F3 F1 F3A F1A
SADI 0.04 F3 F4 F3A F4A
EADP F1A F1 F4A F3A F3
RIGU 0.01 0.02 F1A F1 F4A F3A F3 B1 B1A
SADI F5 B2 F5A B2
SADI F6 B2 F6A B2
EADP F6A F5A F5 F6

L.S. 18
PLAN  5
SIZE 0.22 0.24 0.28
TEMP -173.1(2)
CONF
BOND $H
list 4
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\in_2022_61_auto.hkl">
REM </olex2.extras>

WGHT    0.137400    0.799200
FVAR       1.54967   0.70872   0.79478
FE1   5    0.579377    0.320273    0.812432    11.00000    0.03116    0.04465 =
         0.04072   -0.01964   -0.00279   -0.01229
N3    6    0.386591    0.122525    0.929978    11.00000    0.03502    0.04785 =
         0.04426   -0.01773   -0.00464   -0.01467
AFIX  43
H3    2    0.319505    0.116713    0.956948    11.00000   -1.20000
AFIX   0
N1    6    0.434226    0.373698    0.876752    11.00000    0.03548    0.04510 =
         0.03972   -0.01701   -0.00689   -0.01237
N14   6    0.313846    0.435041    0.525575    11.00000    0.04661    0.06545 =
         0.04337   -0.02490   -0.00505   -0.01882
N7    6    0.503217    0.341644    0.717261    11.00000    0.03272    0.04722 =
         0.04199   -0.02094    0.00079   -0.01105
N10   6    0.133484    0.445274    1.035476    11.00000    0.03604    0.05761 =
         0.04498   -0.02368   -0.00428   -0.01199
N6    6    0.820421    0.201595    0.953731    11.00000    0.03614    0.05493 =
         0.04516   -0.02111   -0.00804   -0.00592
AFIX  43
H6    2    0.889255    0.165820    0.954991    11.00000   -1.20000
AFIX   0
N8    6    0.598929    0.458191    0.754380    11.00000    0.03505    0.05092 =
         0.03917   -0.01883   -0.00256   -0.01487
N13   6    1.130980    0.124293    0.704891    11.00000    0.03944    0.06395 =
         0.05205   -0.02564   -0.00692   -0.01024
N9    6    0.548796    0.593132    0.655803    11.00000    0.04364    0.05172 =
         0.03854   -0.01437   -0.00583   -0.01628
AFIX  43
H9    2    0.516839    0.632144    0.613772    11.00000   -1.20000
AFIX   0
N5    6    0.665031    0.292360    0.903918    11.00000    0.03678    0.04517 =
         0.04115   -0.01725   -0.00207   -0.01532
N11   6    0.103777    0.533745    1.043019    11.00000    0.03798    0.06350 =
         0.05426   -0.03065   -0.00272   -0.01276
N4    6    0.728514    0.260716    0.757621    11.00000    0.03579    0.04876 =
         0.04293   -0.02071   -0.00300   -0.01503
N12   6    1.062340    0.155225    0.655222    11.00000    0.04008    0.06623 =
         0.05202   -0.02923   -0.00635   -0.00710
N15   6    0.238723    0.387169    0.536667    11.00000    0.04324    0.06620 =
         0.04368   -0.02290   -0.00776   -0.01350
N2    6    0.529853    0.192636    0.865341    11.00000    0.03354    0.04206 =
         0.04314   -0.01854   -0.00246   -0.01392
C37   1    0.647262    0.286362    0.987753    11.00000    0.04152    0.04728 =
         0.04058   -0.01700   -0.00576   -0.01678
C13   1    0.005737    0.551964    1.102237    11.00000    0.03720    0.07190 =
         0.05075   -0.02998   -0.00617   -0.01217
C38   1    0.745598    0.229051    1.018979    11.00000    0.05091    0.04491 =
         0.04405   -0.01629   -0.00810   -0.01605
C24   1    0.644784    0.533833    0.760090    11.00000    0.03887    0.04765 =
         0.04349   -0.02179    0.00271   -0.01561
C52   1    1.470518    0.046055    0.610231    11.00000    0.04180    0.08952 =
         0.07298   -0.04409   -0.00763   -0.00090
AFIX  43
H52   2    1.548293    0.030260    0.589945    11.00000   -1.20000
AFIX   0
C21   1    0.718655    0.706641    0.736254    11.00000    0.06001    0.05663 =
         0.04741   -0.02040    0.00050   -0.02841
AFIX  43
H21   2    0.746009    0.764730    0.728982    11.00000   -1.20000
AFIX   0
C9    1    0.273075    0.329144    0.970762    11.00000    0.03308    0.05166 =
         0.04074   -0.01617   -0.00392   -0.01461
AFIX  43
H9A   2    0.231555    0.279674    0.999738    11.00000   -1.20000
AFIX   0
C29   1    0.400087    0.301008    0.635324    11.00000    0.03764    0.05867 =
         0.04815   -0.02662    0.00093   -0.01703
AFIX  43
H29   2    0.371947    0.252005    0.624046    11.00000   -1.20000
AFIX   0
C30   1    0.461750    0.274849    0.697958    11.00000    0.03505    0.05315 =
         0.04720   -0.02336   -0.00619   -0.01242
AFIX  43
H30   2    0.475758    0.207230    0.728863    11.00000   -1.20000
AFIX   0
C43   1    0.768762    0.239645    0.887501    11.00000    0.03648    0.04767 =
         0.04382   -0.01734   -0.00476   -0.01489
C46   1    0.950482    0.185592    0.694279    11.00000    0.03796    0.05491 =
         0.04952   -0.02446   -0.00366   -0.00990
C27   1    0.427484    0.467298    0.603999    11.00000    0.03967    0.05830 =
         0.04035   -0.02123   -0.00254   -0.01354
AFIX  43
H27   2    0.419185    0.533928    0.570982    11.00000   -1.20000
AFIX   0
C20   1    0.748491    0.622369    0.800024    11.00000    0.05182    0.05976 =
         0.04635   -0.02166   -0.00448   -0.02176
AFIX  43
H20   2    0.794948    0.625516    0.835123    11.00000   -1.20000
AFIX   0
C17   1   -0.120973    0.673144    1.169515    11.00000    0.04738    0.10105 =
         0.06957   -0.05216   -0.01028    0.00120
AFIX  43
H17   2   -0.145588    0.739589    1.176271    11.00000   -1.20000
AFIX   0
C14   1   -0.050828    0.478094    1.149740    11.00000    0.04118    0.07899 =
         0.05141   -0.02812   -0.00619   -0.01337
AFIX  43
H14   2   -0.026017    0.411615    1.143071    11.00000   -1.20000
AFIX   0
C33   1    0.017276    0.396306    0.427048    11.00000    0.05595    0.08447 =
         0.06710   -0.02998   -0.01703   -0.01749
AFIX  43
H33   2   -0.037203    0.359062    0.432870    11.00000   -1.20000
AFIX   0
C18   1   -0.029086    0.648878    1.112292    11.00000    0.03935    0.07630 =
         0.06932   -0.03924   -0.00826   -0.00948
AFIX  43
H18   2    0.010441    0.698515    1.079711    11.00000   -1.20000
AFIX   0
C40   1    0.660710    0.241044    1.153142    11.00000    0.06314    0.05711 =
         0.04492   -0.02046   -0.00654   -0.01927
AFIX  43
H40   2    0.662507    0.226245    1.210256    11.00000   -1.20000
AFIX   0
C44   1    0.810929    0.227680    0.804721    11.00000    0.03704    0.04733 =
         0.04491   -0.02001   -0.00408   -0.01493
C12   1    0.393989    0.469116    0.884621    11.00000    0.03558    0.04402 =
         0.04538   -0.01725   -0.00225   -0.01293
AFIX  43
H12   2    0.435598    0.518026    0.854135    11.00000   -1.20000
AFIX   0
C15   1   -0.143267    0.502735    1.206543    11.00000    0.04236    0.10541 =
         0.04792   -0.02240   -0.00466   -0.01453
AFIX  43
H15   2   -0.183841    0.453594    1.238466    11.00000   -1.20000
AFIX   0
C5    1    0.474659   -0.052749    0.911549    11.00000    0.04685    0.04988 =
         0.04598   -0.01254   -0.01128   -0.01992
AFIX  43
H5    2    0.412623   -0.082143    0.938191    11.00000   -1.20000
AFIX   0
C47   1    0.866782    0.217647    0.645099    11.00000    0.04315    0.06074 =
         0.04684   -0.02761   -0.00200   -0.01292
AFIX  43
H47   2    0.884707    0.214659    0.589207    11.00000   -1.20000
AFIX   0
C28   1    0.379291    0.398543    0.589008    11.00000    0.03775    0.05846 =
         0.03593   -0.01933   -0.00320   -0.01193
C25   1    0.543256    0.498376    0.691656    11.00000    0.03344    0.04835 =
         0.04246   -0.02009   -0.00065   -0.01179
C26   1    0.487443    0.435671    0.668097    11.00000    0.03417    0.05410 =
         0.04710   -0.02680    0.00193   -0.01483
C49   1    1.244526    0.096351    0.668414    11.00000    0.03842    0.06578 =
         0.05492   -0.03107   -0.00618   -0.00770
C42   1    0.555720    0.323243    1.040342    11.00000    0.04398    0.04637 =
         0.04681   -0.01810   -0.00605   -0.01712
AFIX  43
H42   2    0.489426    0.364044    1.020565    11.00000   -1.20000
AFIX   0
C6    1    0.469798    0.047557    0.904039    11.00000    0.03517    0.04906 =
         0.04519   -0.01805   -0.00970   -0.01271
C8    1    0.372345    0.305288    0.919565    11.00000    0.03628    0.04382 =
         0.03939   -0.01785   -0.00577   -0.01191
C22   1    0.650643    0.706589    0.684213    11.00000    0.06179    0.05330 =
         0.04312   -0.01610   -0.00209   -0.02105
AFIX  43
H22   2    0.629298    0.763571    0.641471    11.00000   -1.20000
AFIX   0
C16   1   -0.177041    0.600056    1.217001    11.00000    0.04214    0.11737 =
         0.05216   -0.04013   -0.00919    0.00639
AFIX  43
H16   2   -0.239474    0.616300    1.257344    11.00000   -1.20000
AFIX   0
C54   1    1.320218    0.054938    0.723563    11.00000    0.04727    0.06390 =
         0.05545   -0.02543   -0.01029   -0.01234
AFIX  43
H54   2    1.294390    0.045154    0.780917    11.00000   -1.20000
AFIX   0
C2    1    0.660956    0.034954    0.830619    11.00000    0.03685    0.05258 =
         0.04802   -0.02035   -0.00649   -0.01051
AFIX  43
H2    2    0.723446    0.063493    0.803444    11.00000   -1.20000
AFIX   0
C34   1    0.025237    0.477644    0.362429    11.00000    0.05482    0.08512 =
         0.05450   -0.03300   -0.01824    0.00106
AFIX  43
H34   2   -0.023418    0.496531    0.323042    11.00000   -1.20000
AFIX   0
C48   1    0.758279    0.253535    0.678411    11.00000    0.03810    0.05634 =
         0.04355   -0.02230   -0.00522   -0.01385
AFIX  43
H48   2    0.701947    0.274107    0.644695    11.00000   -1.20000
AFIX   0
C4    1    0.572928   -0.107165    0.878790    11.00000    0.05026    0.04342 =
         0.05344   -0.01677   -0.01423   -0.01195
AFIX  43
H4    2    0.579019   -0.176013    0.883080    11.00000   -1.20000
AFIX   0
C51   1    1.394581    0.086932    0.555780    11.00000    0.05069    0.09319 =
         0.05924   -0.04220   -0.00363   -0.00807
AFIX  43
H51   2    1.420738    0.097837    0.498411    11.00000   -1.20000
AFIX   0
C41   1    0.563665    0.298726    1.123303    11.00000    0.05034    0.05216 =
         0.04891   -0.02292   -0.00244   -0.01895
AFIX  43
H41   2    0.500859    0.322128    1.160648    11.00000   -1.20000
AFIX   0
C19   1    0.712775    0.535368    0.813452    11.00000    0.04236    0.05510 =
         0.04266   -0.02055   -0.00268   -0.01623
AFIX  43
H19   2    0.733321    0.479024    0.856901    11.00000   -1.20000
AFIX   0
C35   1    0.103591    0.532474    0.354105    11.00000    0.05217    0.07489 =
         0.04645   -0.01936   -0.01078   -0.00678
AFIX  43
H35   2    0.108278    0.589116    0.309147    11.00000   -1.20000
AFIX   0
C1    1    0.561989    0.092218    0.863345    11.00000    0.03861    0.04475 =
         0.04256   -0.01583   -0.00853   -0.01412
C7    1    0.426919    0.206336    0.906424    11.00000    0.03612    0.04483 =
         0.03756   -0.01627   -0.00749   -0.01252
C53   1    1.433327    0.028110    0.694317    11.00000    0.04815    0.07456 =
         0.06299   -0.03047   -0.01720   -0.00371
AFIX  43
H53   2    1.485190   -0.002400    0.731567    11.00000   -1.20000
AFIX   0
C39   1    0.754374    0.204744    1.102136    11.00000    0.05502    0.06179 =
         0.04592   -0.02229   -0.00943   -0.01109
AFIX  43
H39   2    0.820997    0.165510    1.122283    11.00000   -1.20000
AFIX   0
C50   1    1.282129    0.111778    0.583870    11.00000    0.04672    0.07555 =
         0.05693   -0.03314   -0.01092   -0.00558
AFIX  43
H50   2    1.230379    0.139146    0.546346    11.00000   -1.20000
AFIX   0
C11   1    0.296326    0.498206    0.934386    11.00000    0.03879    0.04901 =
         0.04904   -0.02127   -0.00590   -0.01249
AFIX  43
H11   2    0.270991    0.565787    0.938251    11.00000   -1.20000
AFIX   0
C36   1    0.175037    0.505694    0.410483    11.00000    0.04822    0.06588 =
         0.04881   -0.02282   -0.00523   -0.01245
AFIX  43
H36   2    0.227959    0.544301    0.405215    11.00000   -1.20000
AFIX   0
C3    1    0.665121   -0.064534    0.839013    11.00000    0.04132    0.04840 =
         0.05667   -0.02340   -0.01047   -0.00876
AFIX  43
H3A   2    0.731875   -0.105255    0.817405    11.00000   -1.20000
AFIX   0
C45   1    0.921173    0.189256    0.776524    11.00000    0.03635    0.05342 =
         0.04670   -0.02047   -0.00562   -0.01035
AFIX  43
H45   2    0.975564    0.165972    0.812003    11.00000   -1.20000
AFIX   0
C32   1    0.088928    0.368365    0.484025    11.00000    0.04970    0.07358 =
         0.05183   -0.02207   -0.00921   -0.01521
AFIX  43
H32   2    0.082996    0.312337    0.529372    11.00000   -1.20000
AFIX   0
C10   1    0.234744    0.427121    0.979240    11.00000    0.03071    0.05384 =
         0.04271   -0.02280   -0.00386   -0.01004
C23   1    0.614570    0.618478    0.697421    11.00000    0.04399    0.05180 =
         0.04030   -0.02226    0.00133   -0.01795
C31   1    0.168959    0.421802    0.475026    11.00000    0.04036    0.06287 =
         0.04433   -0.02506   -0.00308   -0.01361

O1    7    0.897838   -0.113416    0.699883    11.00000    0.06694    0.07949 =
         0.08383   -0.01763   -0.01232   -0.01223
C56   1    1.004795   -0.164995    0.722975    11.00000    0.06043    0.08922 =
         0.11615   -0.04754   -0.02093   -0.01337
AFIX  13
H56   2    1.039045   -0.219758    0.693847    11.00000   -1.20000
AFIX   0
C59   1    0.947707   -0.127569    0.558523    11.00000    0.08895    0.15722 =
         0.09883   -0.06982   -0.00400   -0.02920
AFIX 137
H59A  2    0.917049   -0.187802    0.577359    11.00000   -1.50000
H59B  2    1.028566   -0.146550    0.558594    11.00000   -1.50000
H59C  2    0.932966   -0.092795    0.502753    11.00000   -1.50000
AFIX   0
C60   1    0.772986   -0.015108    0.608796    11.00000    0.09838    0.08759 =
         0.08066   -0.01280   -0.02267   -0.00829
AFIX 137
H60A  2    0.766200    0.027448    0.553463    11.00000   -1.50000
H60B  2    0.740454    0.025229    0.649107    11.00000   -1.50000
H60C  2    0.733166   -0.068777    0.619808    11.00000   -1.50000
AFIX   0
C58   1    0.893474   -0.059600    0.614905    11.00000    0.08331    0.08384 =
         0.06978   -0.02243   -0.00440   -0.03238
AFIX  13
H58   2    0.934015   -0.004307    0.601084    11.00000   -1.20000
AFIX   0
C57   1    1.084487   -0.097531    0.707509    11.00000    0.10706    0.14661 =
         0.09179   -0.02179   -0.02220   -0.06873
AFIX 137
H57A  2    1.055111   -0.049871    0.742204    11.00000   -1.50000
H57B  2    1.092662   -0.060896    0.649652    11.00000   -1.50000
H57C  2    1.157530   -0.137937    0.720610    11.00000   -1.50000
AFIX   0
C55   1    0.980300   -0.209768    0.815634    11.00000    0.10016    0.09993 =
         0.11813    0.00712   -0.04095   -0.03266
AFIX 137
H55A  2    1.047907   -0.256120    0.834204    11.00000   -1.50000
H55B  2    0.920362   -0.245890    0.827533    11.00000   -1.50000
H55C  2    0.956971   -0.155919    0.844409    11.00000   -1.50000
AFIX   0

F8    4    1.167980    0.139619    1.015399    11.00000    0.06075    0.07352 =
         0.07506   -0.02133   -0.00280   -0.03416
F7    4    1.085307    0.008546    1.078818    11.00000    0.13617    0.11441 =
         0.09051   -0.02354    0.01537   -0.08532
PART 1
F5    4    1.211135    0.005564    0.964431    31.00000    0.04832    0.07073 =
         0.12253   -0.03035   -0.01786   -0.00734
F6    4    1.044467    0.111325    0.951852    31.00000    0.04832    0.07073 =
         0.12253   -0.03035   -0.01786   -0.00734
PART 0
B2    3    1.123619    0.066563    1.004828    11.00000    0.04554    0.05845 =
         0.07839   -0.01939   -0.00589   -0.01515

PART 1
F3    4    0.295001    0.688635    0.640580    21.00000    0.09460    0.15364 =
         0.09566   -0.04646   -0.03444    0.00440
PART 0
F2    4    0.432429    0.715166    0.534630    11.00000    0.09806    0.08807 =
         0.05783   -0.00953   -0.01690   -0.00235
PART 1
F1    4    0.256900    0.736778    0.510061    21.00000    0.09460    0.15364 =
         0.09566   -0.04646   -0.03444    0.00440
F4    4    0.305849    0.844079    0.564972    21.00000    0.20074    0.08297 =
         0.11938   -0.04904   -0.04131    0.02162
B1    3    0.319693    0.747693    0.563120    21.00000    0.10683    0.08926 =
         0.08308   -0.04029   -0.05303    0.02621
PART 2
F3A   4    0.281108    0.684344    0.628560   -21.00000    0.09460    0.15364 =
         0.09566   -0.04646   -0.03444    0.00440
B1A   3    0.317250    0.733157    0.550027   -21.00000    0.10683    0.08926 =
         0.08308   -0.04029   -0.05303    0.02621
F1A   4    0.310755    0.684039    0.492061   -21.00000    0.09460    0.15364 =
         0.09566   -0.04646   -0.03444    0.00440
F4A   4    0.255815    0.826890    0.539385   -21.00000    0.09460    0.15364 =
         0.09566   -0.04646   -0.03444    0.00440

F6A   4    1.011071    0.107861    1.003599   -31.00000    0.04832    0.07073 =
         0.12253   -0.03035   -0.01786   -0.00734
F5A   4    1.182160    0.018263    0.944530   -31.00000    0.04832    0.07073 =
         0.12253   -0.03035   -0.01786   -0.00734
HKLF 4




REM  in_2022_61_auto_a.res in P-1
REM wR2 = 0.2122, GooF = S = 1.043, Restrained GooF = 1.045 for all data
REM R1 = 0.0712 for 7498 Fo > 4sig(Fo) and 0.0962 for all 10210 data
REM 796 parameters refined using 39 restraints

END

WGHT      0.1374      0.7958

REM Highest difference peak  0.987,  deepest hole -0.438,  1-sigma level  0.075
Q1    1   0.5676  0.2537  0.8408  11.00000  0.05    0.99
Q2    1   0.5854  0.3920  0.7806  11.00000  0.05    0.90
Q3    1   1.2148 -0.0015  1.0155  11.00000  0.05    0.53
Q4    1   0.5063  0.3395  0.8493  11.00000  0.05    0.51
Q5    1   0.6559  0.2843  0.7991  11.00000  0.05    0.48
;
_shelx_res_checksum              45831
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.57938(5) 0.32027(5) 0.81243(4) 0.03652(19) Uani 1 1 d . . . . .
N3 N 0.3866(3) 0.1225(2) 0.92998(19) 0.0401(7) Uani 1 1 d . . . . .
H3 H 0.319505 0.116713 0.956948 0.048 Uiso 1 1 calc R U . . .
N1 N 0.4342(2) 0.3737(2) 0.87675(19) 0.0378(7) Uani 1 1 d . . . . .
N14 N 0.3138(3) 0.4350(3) 0.5256(2) 0.0483(8) Uani 1 1 d . . . . .
N7 N 0.5032(2) 0.3416(2) 0.71726(19) 0.0391(7) Uani 1 1 d . . . . .
N10 N 0.1335(3) 0.4453(3) 1.0355(2) 0.0438(8) Uani 1 1 d . . . . .
N6 N 0.8204(3) 0.2016(3) 0.9537(2) 0.0441(8) Uani 1 1 d . . . . .
H6 H 0.889255 0.165820 0.954991 0.053 Uiso 1 1 calc R U . . .
N8 N 0.5989(2) 0.4582(2) 0.75438(19) 0.0395(7) Uani 1 1 d . . . . .
N13 N 1.1310(3) 0.1243(3) 0.7049(2) 0.0496(8) Uani 1 1 d . . . . .
N9 N 0.5488(3) 0.5931(3) 0.65580(19) 0.0429(8) Uani 1 1 d . . . . .
H9 H 0.516839 0.632144 0.613772 0.051 Uiso 1 1 calc R U . . .
N5 N 0.6650(3) 0.2924(2) 0.90392(19) 0.0390(7) Uani 1 1 d . . . . .
N11 N 0.1038(3) 0.5337(3) 1.0430(2) 0.0488(8) Uani 1 1 d . . . . .
N4 N 0.7285(3) 0.2607(2) 0.75762(19) 0.0398(7) Uani 1 1 d . . . . .
N12 N 1.0623(3) 0.1552(3) 0.6552(2) 0.0507(9) Uani 1 1 d . . . . .
N15 N 0.2387(3) 0.3872(3) 0.5367(2) 0.0485(8) Uani 1 1 d . . . . .
N2 N 0.5299(2) 0.1926(2) 0.86534(19) 0.0373(7) Uani 1 1 d . . . . .
C37 C 0.6473(3) 0.2864(3) 0.9878(2) 0.0405(9) Uani 1 1 d . . . . .
C13 C 0.0057(3) 0.5520(4) 1.1022(3) 0.0501(10) Uani 1 1 d . . . . .
C38 C 0.7456(3) 0.2291(3) 1.0190(2) 0.0442(9) Uani 1 1 d . . . . .
C24 C 0.6448(3) 0.5338(3) 0.7601(2) 0.0413(9) Uani 1 1 d . . . . .
C52 C 1.4705(4) 0.0461(4) 0.6102(3) 0.0658(13) Uani 1 1 d . . . . .
H52 H 1.548293 0.030260 0.589945 0.079 Uiso 1 1 calc R U . . .
C21 C 0.7187(4) 0.7066(3) 0.7363(3) 0.0514(10) Uani 1 1 d . . . . .
H21 H 0.746009 0.764730 0.728982 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2731(3) 0.3291(3) 0.9708(2) 0.0400(8) Uani 1 1 d . . . . .
H9A H 0.231555 0.279674 0.999738 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4001(3) 0.3010(3) 0.6353(2) 0.0452(9) Uani 1 1 d . . . . .
H29 H 0.371947 0.252005 0.624046 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4618(3) 0.2748(3) 0.6980(2) 0.0422(9) Uani 1 1 d . . . . .
H30 H 0.475758 0.207230 0.728863 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7688(3) 0.2396(3) 0.8875(2) 0.0404(8) Uani 1 1 d . . . . .
C46 C 0.9505(3) 0.1856(3) 0.6943(3) 0.0455(9) Uani 1 1 d . . . . .
C27 C 0.4275(3) 0.4673(3) 0.6040(2) 0.0442(9) Uani 1 1 d . . . . .
H27 H 0.419185 0.533928 0.570982 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7485(4) 0.6224(3) 0.8000(3) 0.0494(10) Uani 1 1 d . . . . .
H20 H 0.794948 0.625516 0.835123 0.059 Uiso 1 1 calc R U . . .
C17 C -0.1210(4) 0.6731(5) 1.1695(3) 0.0693(15) Uani 1 1 d . . . . .
H17 H -0.145588 0.739589 1.176271 0.083 Uiso 1 1 calc R U . . .
C14 C -0.0508(3) 0.4781(4) 1.1497(3) 0.0547(11) Uani 1 1 d . . . . .
H14 H -0.026017 0.411615 1.143071 0.066 Uiso 1 1 calc R U . . .
C33 C 0.0173(4) 0.3963(4) 0.4270(3) 0.0650(13) Uani 1 1 d . . . . .
H33 H -0.037203 0.359062 0.432870 0.078 Uiso 1 1 calc R U . . .
C18 C -0.0291(4) 0.6489(4) 1.1123(3) 0.0577(12) Uani 1 1 d . . . . .
H18 H 0.010441 0.698515 1.079711 0.069 Uiso 1 1 calc R U . . .
C40 C 0.6607(4) 0.2410(3) 1.1531(3) 0.0524(10) Uani 1 1 d . . . . .
H40 H 0.662507 0.226245 1.210256 0.063 Uiso 1 1 calc R U . . .
C44 C 0.8109(3) 0.2277(3) 0.8047(2) 0.0404(8) Uani 1 1 d . . . . .
C12 C 0.3940(3) 0.4691(3) 0.8846(2) 0.0401(8) Uani 1 1 d . . . . .
H12 H 0.435598 0.518026 0.854135 0.048 Uiso 1 1 calc R U . . .
C15 C -0.1433(4) 0.5027(5) 1.2065(3) 0.0652(14) Uani 1 1 d . . . . .
H15 H -0.183841 0.453594 1.238466 0.078 Uiso 1 1 calc R U . . .
C5 C 0.4747(3) -0.0527(3) 0.9115(2) 0.0449(9) Uani 1 1 d . . . . .
H5 H 0.412623 -0.082143 0.938191 0.054 Uiso 1 1 calc R U . . .
C47 C 0.8668(3) 0.2176(3) 0.6451(3) 0.0477(10) Uani 1 1 d . . . . .
H47 H 0.884707 0.214659 0.589207 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3793(3) 0.3985(3) 0.5890(2) 0.0425(9) Uani 1 1 d . . . . .
C25 C 0.5433(3) 0.4984(3) 0.6917(2) 0.0398(8) Uani 1 1 d . . . . .
C26 C 0.4874(3) 0.4357(3) 0.6681(2) 0.0423(9) Uani 1 1 d . . . . .
C49 C 1.2445(3) 0.0964(4) 0.6684(3) 0.0505(10) Uani 1 1 d . . . . .
C42 C 0.5557(3) 0.3232(3) 1.0403(2) 0.0430(9) Uani 1 1 d . . . . .
H42 H 0.489426 0.364044 1.020565 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4698(3) 0.0476(3) 0.9040(2) 0.0405(9) Uani 1 1 d . . . . .
C8 C 0.3723(3) 0.3053(3) 0.9196(2) 0.0376(8) Uani 1 1 d . . . . .
C22 C 0.6506(4) 0.7066(3) 0.6842(3) 0.0512(10) Uani 1 1 d . . . . .
H22 H 0.629298 0.763571 0.641471 0.061 Uiso 1 1 calc R U . . .
C16 C -0.1770(4) 0.6001(5) 1.2170(3) 0.0709(16) Uani 1 1 d . . . . .
H16 H -0.239474 0.616300 1.257344 0.085 Uiso 1 1 calc R U . . .
C54 C 1.3202(4) 0.0549(4) 0.7236(3) 0.0528(10) Uani 1 1 d . . . . .
H54 H 1.294390 0.045154 0.780917 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6610(3) 0.0350(3) 0.8306(2) 0.0440(9) Uani 1 1 d . . . . .
H2 H 0.723446 0.063493 0.803444 0.053 Uiso 1 1 calc R U . . .
C34 C 0.0252(4) 0.4776(4) 0.3624(3) 0.0631(13) Uani 1 1 d . . . . .
H34 H -0.023418 0.496531 0.323042 0.076 Uiso 1 1 calc R U . . .
C48 C 0.7583(3) 0.2535(3) 0.6784(2) 0.0433(9) Uani 1 1 d . . . . .
H48 H 0.701947 0.274107 0.644695 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5729(3) -0.1072(3) 0.8788(3) 0.0466(9) Uani 1 1 d . . . . .
H4 H 0.579019 -0.176013 0.883080 0.056 Uiso 1 1 calc R U . . .
C51 C 1.3946(4) 0.0869(4) 0.5558(3) 0.0650(13) Uani 1 1 d . . . . .
H51 H 1.420738 0.097837 0.498411 0.078 Uiso 1 1 calc R U . . .
C41 C 0.5637(4) 0.2987(3) 1.1233(3) 0.0475(10) Uani 1 1 d . . . . .
H41 H 0.500859 0.322128 1.160648 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7128(3) 0.5354(3) 0.8135(2) 0.0444(9) Uani 1 1 d . . . . .
H19 H 0.733321 0.479024 0.856901 0.053 Uiso 1 1 calc R U . . .
C35 C 0.1036(4) 0.5325(4) 0.3541(3) 0.0579(12) Uani 1 1 d . . . . .
H35 H 0.108278 0.589116 0.309147 0.069 Uiso 1 1 calc R U . . .
C1 C 0.5620(3) 0.0922(3) 0.8633(2) 0.0395(8) Uani 1 1 d . . . . .
C7 C 0.4269(3) 0.2063(3) 0.9064(2) 0.0371(8) Uani 1 1 d . . . . .
C53 C 1.4333(4) 0.0281(4) 0.6943(3) 0.0595(12) Uani 1 1 d . . . . .
H53 H 1.485190 -0.002400 0.731567 0.071 Uiso 1 1 calc R U . . .
C39 C 0.7544(4) 0.2047(4) 1.1021(3) 0.0524(10) Uani 1 1 d . . . . .
H39 H 0.820997 0.165510 1.122283 0.063 Uiso 1 1 calc R U . . .
C50 C 1.2821(4) 0.1118(4) 0.5839(3) 0.0572(11) Uani 1 1 d . . . . .
H50 H 1.230379 0.139146 0.546346 0.069 Uiso 1 1 calc R U . . .
C11 C 0.2963(3) 0.4982(3) 0.9344(2) 0.0432(9) Uani 1 1 d . . . . .
H11 H 0.270991 0.565787 0.938251 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1750(4) 0.5057(4) 0.4105(3) 0.0528(10) Uani 1 1 d . . . . .
H36 H 0.227959 0.544301 0.405215 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6651(3) -0.0645(3) 0.8390(3) 0.0463(9) Uani 1 1 d . . . . .
H3A H 0.731875 -0.105255 0.817405 0.056 Uiso 1 1 calc R U . . .
C45 C 0.9212(3) 0.1893(3) 0.7765(2) 0.0438(9) Uani 1 1 d . . . . .
H45 H 0.975564 0.165972 0.812003 0.053 Uiso 1 1 calc R U . . .
C32 C 0.0889(4) 0.3684(4) 0.4840(3) 0.0564(11) Uani 1 1 d . . . . .
H32 H 0.082996 0.312337 0.529372 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2347(3) 0.4271(3) 0.9792(2) 0.0402(9) Uani 1 1 d . . . . .
C23 C 0.6146(3) 0.6185(3) 0.6974(2) 0.0428(9) Uani 1 1 d . . . . .
C31 C 0.1690(3) 0.4218(3) 0.4750(2) 0.0467(10) Uani 1 1 d . . . . .
O1 O 0.8978(3) -0.1134(3) 0.6999(2) 0.0781(10) Uani 1 1 d . . . . .
C56 C 1.0048(5) -0.1650(5) 0.7230(4) 0.0832(17) Uani 1 1 d . . . . .
H56 H 1.039045 -0.219758 0.693847 0.100 Uiso 1 1 calc R U . . .
C59 C 0.9477(6) -0.1276(7) 0.5585(5) 0.108(2) Uani 1 1 d . . . . .
H59A H 0.917049 -0.187802 0.577359 0.162 Uiso 1 1 calc R U . . .
H59B H 1.028566 -0.146550 0.558594 0.162 Uiso 1 1 calc R U . . .
H59C H 0.932966 -0.092795 0.502753 0.162 Uiso 1 1 calc R U . . .
C60 C 0.7730(6) -0.0151(5) 0.6088(4) 0.0917(19) Uani 1 1 d . . . . .
H60A H 0.766200 0.027448 0.553463 0.138 Uiso 1 1 calc R U . . .
H60B H 0.740454 0.025229 0.649107 0.138 Uiso 1 1 calc R U . . .
H60C H 0.733166 -0.068777 0.619808 0.138 Uiso 1 1 calc R U . . .
C58 C 0.8935(5) -0.0596(5) 0.6149(3) 0.0767(15) Uani 1 1 d . . . . .
H58 H 0.934015 -0.004307 0.601084 0.092 Uiso 1 1 calc R U . . .
C57 C 1.0845(6) -0.0975(6) 0.7075(4) 0.107(2) Uani 1 1 d . . . . .
H57A H 1.055111 -0.049871 0.742204 0.161 Uiso 1 1 calc R U . . .
H57B H 1.092662 -0.060896 0.649652 0.161 Uiso 1 1 calc R U . . .
H57C H 1.157530 -0.137937 0.720610 0.161 Uiso 1 1 calc R U . . .
C55 C 0.9803(6) -0.2098(6) 0.8156(5) 0.107(2) Uani 1 1 d . . . . .
H55A H 1.047907 -0.256120 0.834204 0.161 Uiso 1 1 calc R U . . .
H55B H 0.920362 -0.245890 0.827533 0.161 Uiso 1 1 calc R U . . .
H55C H 0.956971 -0.155919 0.844409 0.161 Uiso 1 1 calc R U . . .
F8 F 1.1680(2) 0.1396(2) 1.01540(17) 0.0665(7) Uani 1 1 d . . . . .
F7 F 1.0853(4) 0.0085(3) 1.0788(2) 0.1079(13) Uani 1 1 d . . . . .
F5 F 1.2111(4) 0.0056(4) 0.9644(4) 0.0796(10) Uani 0.795(8) 1 d D . P A 1
F6 F 1.0445(3) 0.1113(3) 0.9519(4) 0.0796(10) Uani 0.795(8) 1 d D . P A 1
B2 B 1.1236(4) 0.0666(4) 1.0048(4) 0.0602(14) Uani 1 1 d D . . . .
F3 F 0.2950(8) 0.6886(9) 0.6406(4) 0.1144(13) Uani 0.709(7) 1 d D . P B 1
F2 F 0.4324(3) 0.7152(3) 0.53463(18) 0.0862(9) Uani 1 1 d D . . . .
F1 F 0.2569(5) 0.7368(6) 0.5101(4) 0.1144(13) Uani 0.709(7) 1 d D . P B 1
F4 F 0.3058(8) 0.8441(4) 0.5650(4) 0.137(3) Uani 0.709(7) 1 d D . P B 1
B1 B 0.3197(9) 0.7477(8) 0.5631(7) 0.092(3) Uani 0.709(7) 1 d D . P B 1
F3A F 0.281(2) 0.684(2) 0.6286(11) 0.1144(13) Uani 0.291(7) 1 d D . P B 2
B1A B 0.3173(14) 0.7332(17) 0.5500(14) 0.092(3) Uani 0.291(7) 1 d D . P B 2
F1A F 0.3108(13) 0.6840(14) 0.4921(9) 0.1144(13) Uani 0.291(7) 1 d D . P B 2
F4A F 0.2558(12) 0.8269(14) 0.5394(10) 0.1144(13) Uani 0.291(7) 1 d D . P B 2
F6A F 1.0111(11) 0.1079(12) 1.0036(15) 0.0796(10) Uani 0.205(8) 1 d D . P A 2
F5A F 1.1822(14) 0.0183(16) 0.9445(12) 0.0796(10) Uani 0.205(8) 1 d D . P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0312(3) 0.0446(4) 0.0407(3) -0.0196(3) -0.0028(2) -0.0123(2)
N3 0.0350(16) 0.0478(19) 0.0443(18) -0.0177(15) -0.0046(13) -0.0147(14)
N1 0.0355(16) 0.0451(18) 0.0397(16) -0.0170(14) -0.0069(13) -0.0124(14)
N14 0.0466(19) 0.065(2) 0.0434(18) -0.0249(17) -0.0051(15) -0.0188(17)
N7 0.0327(16) 0.0472(19) 0.0420(17) -0.0209(15) 0.0008(13) -0.0110(14)
N10 0.0360(17) 0.058(2) 0.0450(18) -0.0237(16) -0.0043(14) -0.0120(15)
N6 0.0361(17) 0.055(2) 0.0452(18) -0.0211(16) -0.0080(14) -0.0059(15)
N8 0.0351(16) 0.0509(19) 0.0392(17) -0.0188(14) -0.0026(13) -0.0149(14)
N13 0.0394(18) 0.064(2) 0.052(2) -0.0256(17) -0.0069(15) -0.0102(16)
N9 0.0436(18) 0.052(2) 0.0385(17) -0.0144(15) -0.0058(14) -0.0163(15)
N5 0.0368(17) 0.0452(18) 0.0411(17) -0.0173(14) -0.0021(13) -0.0153(14)
N11 0.0380(18) 0.063(2) 0.054(2) -0.0306(18) -0.0027(15) -0.0128(16)
N4 0.0358(16) 0.0488(19) 0.0429(17) -0.0207(15) -0.0030(13) -0.0150(14)
N12 0.0401(18) 0.066(2) 0.052(2) -0.0292(18) -0.0063(16) -0.0071(17)
N15 0.0432(19) 0.066(2) 0.0437(18) -0.0229(17) -0.0078(15) -0.0135(17)
N2 0.0335(16) 0.0421(18) 0.0431(17) -0.0185(14) -0.0025(13) -0.0139(13)
C37 0.042(2) 0.047(2) 0.041(2) -0.0170(17) -0.0058(16) -0.0168(17)
C13 0.037(2) 0.072(3) 0.051(2) -0.030(2) -0.0062(18) -0.012(2)
C38 0.051(2) 0.045(2) 0.044(2) -0.0163(18) -0.0081(18) -0.0160(18)
C24 0.039(2) 0.048(2) 0.043(2) -0.0218(18) 0.0027(16) -0.0156(17)
C52 0.042(2) 0.090(4) 0.073(3) -0.044(3) -0.008(2) -0.001(2)
C21 0.060(3) 0.057(3) 0.047(2) -0.020(2) 0.001(2) -0.028(2)
C9 0.0331(19) 0.052(2) 0.041(2) -0.0162(17) -0.0039(15) -0.0146(17)
C29 0.038(2) 0.059(3) 0.048(2) -0.027(2) 0.0009(17) -0.0170(18)
C30 0.0350(19) 0.053(2) 0.047(2) -0.0234(18) -0.0062(16) -0.0124(17)
C43 0.036(2) 0.048(2) 0.044(2) -0.0173(17) -0.0048(16) -0.0149(17)
C46 0.038(2) 0.055(2) 0.050(2) -0.0245(19) -0.0037(17) -0.0099(18)
C27 0.040(2) 0.058(3) 0.040(2) -0.0212(18) -0.0025(16) -0.0135(18)
C20 0.052(2) 0.060(3) 0.046(2) -0.022(2) -0.0045(18) -0.022(2)
C17 0.047(3) 0.101(4) 0.070(3) -0.052(3) -0.010(2) 0.001(3)
C14 0.041(2) 0.079(3) 0.051(2) -0.028(2) -0.0062(19) -0.013(2)
C33 0.056(3) 0.084(4) 0.067(3) -0.030(3) -0.017(2) -0.017(3)
C18 0.039(2) 0.076(3) 0.069(3) -0.039(3) -0.008(2) -0.009(2)
C40 0.063(3) 0.057(3) 0.045(2) -0.020(2) -0.007(2) -0.019(2)
C44 0.037(2) 0.047(2) 0.045(2) -0.0200(17) -0.0041(16) -0.0149(17)
C12 0.0356(19) 0.044(2) 0.045(2) -0.0173(17) -0.0023(16) -0.0129(16)
C15 0.042(2) 0.105(4) 0.048(3) -0.022(3) -0.005(2) -0.015(3)
C5 0.047(2) 0.050(2) 0.046(2) -0.0125(18) -0.0113(18) -0.0199(19)
C47 0.043(2) 0.061(3) 0.047(2) -0.028(2) -0.0020(17) -0.0129(19)
C28 0.038(2) 0.058(3) 0.0359(19) -0.0193(18) -0.0032(15) -0.0119(18)
C25 0.0334(19) 0.048(2) 0.042(2) -0.0201(17) -0.0006(16) -0.0118(16)
C26 0.0342(19) 0.054(2) 0.047(2) -0.0268(19) 0.0019(16) -0.0148(17)
C49 0.038(2) 0.066(3) 0.055(2) -0.031(2) -0.0062(18) -0.0077(19)
C42 0.044(2) 0.046(2) 0.047(2) -0.0181(18) -0.0060(17) -0.0171(18)
C6 0.0352(19) 0.049(2) 0.045(2) -0.0180(18) -0.0097(16) -0.0127(17)
C8 0.0363(19) 0.044(2) 0.0394(19) -0.0179(16) -0.0058(15) -0.0119(16)
C22 0.062(3) 0.053(3) 0.043(2) -0.0161(19) -0.0021(19) -0.021(2)
C16 0.042(3) 0.117(5) 0.052(3) -0.040(3) -0.009(2) 0.006(3)
C54 0.047(2) 0.064(3) 0.055(3) -0.025(2) -0.010(2) -0.012(2)
C2 0.037(2) 0.053(2) 0.048(2) -0.0204(18) -0.0065(16) -0.0105(17)
C34 0.055(3) 0.085(4) 0.055(3) -0.033(3) -0.018(2) 0.001(3)
C48 0.038(2) 0.056(2) 0.044(2) -0.0223(18) -0.0052(16) -0.0139(18)
C4 0.050(2) 0.043(2) 0.053(2) -0.0168(19) -0.0142(19) -0.0119(18)
C51 0.051(3) 0.093(4) 0.059(3) -0.042(3) -0.004(2) -0.008(3)
C41 0.050(2) 0.052(2) 0.049(2) -0.0229(19) -0.0024(19) -0.019(2)
C19 0.042(2) 0.055(2) 0.043(2) -0.0206(18) -0.0027(17) -0.0162(18)
C35 0.052(3) 0.075(3) 0.046(2) -0.019(2) -0.011(2) -0.007(2)
C1 0.039(2) 0.045(2) 0.043(2) -0.0158(17) -0.0085(16) -0.0141(17)
C7 0.0361(19) 0.045(2) 0.0376(19) -0.0163(16) -0.0075(15) -0.0125(16)
C53 0.048(3) 0.075(3) 0.063(3) -0.030(2) -0.017(2) -0.004(2)
C39 0.055(3) 0.062(3) 0.046(2) -0.022(2) -0.0094(19) -0.011(2)
C50 0.047(2) 0.076(3) 0.057(3) -0.033(2) -0.011(2) -0.006(2)
C11 0.039(2) 0.049(2) 0.049(2) -0.0213(18) -0.0059(17) -0.0125(17)
C36 0.048(2) 0.066(3) 0.049(2) -0.023(2) -0.0052(19) -0.012(2)
C3 0.041(2) 0.048(2) 0.057(2) -0.0234(19) -0.0105(18) -0.0088(18)
C45 0.036(2) 0.053(2) 0.047(2) -0.0205(18) -0.0056(17) -0.0103(17)
C32 0.050(2) 0.074(3) 0.052(2) -0.022(2) -0.009(2) -0.015(2)
C10 0.0307(18) 0.054(2) 0.043(2) -0.0228(18) -0.0039(15) -0.0100(17)
C23 0.044(2) 0.052(2) 0.040(2) -0.0223(18) 0.0013(17) -0.0180(18)
C31 0.040(2) 0.063(3) 0.044(2) -0.025(2) -0.0031(17) -0.0136(19)
O1 0.067(2) 0.079(3) 0.084(3) -0.018(2) -0.0123(19) -0.0122(19)
C56 0.060(3) 0.089(4) 0.116(5) -0.048(4) -0.021(3) -0.013(3)
C59 0.089(5) 0.157(7) 0.099(5) -0.070(5) -0.004(4) -0.029(5)
C60 0.098(5) 0.088(5) 0.081(4) -0.013(3) -0.023(4) -0.008(4)
C58 0.083(4) 0.084(4) 0.070(4) -0.022(3) -0.004(3) -0.032(3)
C57 0.107(5) 0.147(7) 0.092(5) -0.022(4) -0.022(4) -0.069(5)
C55 0.100(5) 0.100(5) 0.118(6) 0.007(4) -0.041(5) -0.033(4)
F8 0.0608(16) 0.0735(18) 0.0751(18) -0.0213(14) -0.0028(13) -0.0342(14)
F7 0.136(3) 0.114(3) 0.091(2) -0.024(2) 0.015(2) -0.085(3)
F5 0.0483(17) 0.0707(16) 0.123(3) -0.0303(18) -0.0179(15) -0.0073(13)
F6 0.0483(17) 0.0707(16) 0.123(3) -0.0303(18) -0.0179(15) -0.0073(13)
B2 0.046(3) 0.058(3) 0.078(4) -0.019(3) -0.006(3) -0.015(2)
F3 0.095(3) 0.154(3) 0.096(3) -0.046(2) -0.034(2) 0.004(2)
F2 0.098(2) 0.088(2) 0.0578(18) -0.0095(16) -0.0169(16) -0.0023(19)
F1 0.095(3) 0.154(3) 0.096(3) -0.046(2) -0.034(2) 0.004(2)
F4 0.201(8) 0.083(4) 0.119(5) -0.049(3) -0.041(5) 0.022(4)
B1 0.107(6) 0.089(6) 0.083(6) -0.040(4) -0.053(5) 0.026(5)
F3A 0.095(3) 0.154(3) 0.096(3) -0.046(2) -0.034(2) 0.004(2)
B1A 0.107(6) 0.089(6) 0.083(6) -0.040(4) -0.053(5) 0.026(5)
F1A 0.095(3) 0.154(3) 0.096(3) -0.046(2) -0.034(2) 0.004(2)
F4A 0.095(3) 0.154(3) 0.096(3) -0.046(2) -0.034(2) 0.004(2)
F6A 0.0483(17) 0.0707(16) 0.123(3) -0.0303(18) -0.0179(15) -0.0073(13)
F5A 0.0483(17) 0.0707(16) 0.123(3) -0.0303(18) -0.0179(15) -0.0073(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N7 90.19(12) . . ?
N1 Fe1 N8 91.31(13) . . ?
N1 Fe1 N5 93.80(12) . . ?
N7 Fe1 N5 175.84(13) . . ?
N8 Fe1 N7 81.15(13) . . ?
N8 Fe1 N5 99.91(12) . . ?
N4 Fe1 N1 175.00(13) . . ?
N4 Fe1 N7 94.38(12) . . ?
N4 Fe1 N8 91.39(13) . . ?
N4 Fe1 N5 81.59(13) . . ?
N4 Fe1 N2 96.79(13) . . ?
N2 Fe1 N1 81.11(13) . . ?
N2 Fe1 N7 90.66(13) . . ?
N2 Fe1 N8 168.86(13) . . ?
N2 Fe1 N5 88.79(13) . . ?
C6 N3 H3 126.3 . . ?
C7 N3 H3 126.3 . . ?
C7 N3 C6 107.5(3) . . ?
C12 N1 Fe1 126.9(2) . . ?
C12 N1 C8 117.5(3) . . ?
C8 N1 Fe1 115.5(3) . . ?
N15 N14 C28 112.3(3) . . ?
C30 N7 Fe1 127.8(3) . . ?
C30 N7 C26 116.5(3) . . ?
C26 N7 Fe1 115.6(2) . . ?
N11 N10 C10 113.4(3) . . ?
C38 N6 H6 126.4 . . ?
C43 N6 H6 126.4 . . ?
C43 N6 C38 107.1(3) . . ?
C24 N8 Fe1 141.8(3) . . ?
C25 N8 Fe1 112.7(2) . . ?
C25 N8 C24 105.3(3) . . ?
N12 N13 C49 114.5(3) . . ?
C25 N9 H9 126.6 . . ?
C25 N9 C23 106.8(3) . . ?
C23 N9 H9 126.6 . . ?
C37 N5 Fe1 140.4(3) . . ?
C43 N5 Fe1 111.7(2) . . ?
C43 N5 C37 105.3(3) . . ?
N10 N11 C13 114.2(4) . . ?
C44 N4 Fe1 115.3(2) . . ?
C48 N4 Fe1 127.7(3) . . ?
C48 N4 C44 117.0(3) . . ?
N13 N12 C46 112.3(3) . . ?
N14 N15 C31 114.8(3) . . ?
C1 N2 Fe1 139.7(2) . . ?
C7 N2 Fe1 112.7(3) . . ?
C7 N2 C1 106.6(3) . . ?
N5 C37 C38 108.2(3) . . ?
C42 C37 N5 132.3(4) . . ?
C42 C37 C38 119.4(4) . . ?
C14 C13 N11 123.5(4) . . ?
C18 C13 N11 115.6(4) . . ?
C18 C13 C14 120.8(4) . . ?
N6 C38 C37 106.4(3) . . ?
N6 C38 C39 130.5(4) . . ?
C39 C38 C37 123.0(4) . . ?
N8 C24 C19 131.6(4) . . ?
N8 C24 C23 108.2(3) . . ?
C23 C24 C19 120.2(4) . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.3(4) . . ?
C53 C52 H52 119.9 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C20 121.3(4) . . ?
C8 C9 H9A 120.6 . . ?
C8 C9 C10 118.8(3) . . ?
C10 C9 H9A 120.6 . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.9(4) . . ?
C28 C29 H29 120.1 . . ?
N7 C30 C29 122.7(4) . . ?
N7 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N6 C43 C44 128.3(4) . . ?
N5 C43 N6 113.0(3) . . ?
N5 C43 C44 118.7(3) . . ?
C47 C46 N12 117.0(4) . . ?
C45 C46 N12 124.0(4) . . ?
C45 C46 C47 118.9(4) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.1(4) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 C21 122.4(4) . . ?
C19 C20 H20 118.8 . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.4 . . ?
C34 C33 H33 120.1 . . ?
C34 C33 C32 119.8(5) . . ?
C32 C33 H33 120.1 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.7(4) . . ?
N4 C44 C43 111.7(3) . . ?
N4 C44 C45 124.0(3) . . ?
C45 C44 C43 124.3(4) . . ?
N1 C12 H12 118.4 . . ?
N1 C12 C11 123.1(4) . . ?
C11 C12 H12 118.4 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C6 C5 H5 121.6 . . ?
C4 C5 H5 121.6 . . ?
C4 C5 C6 116.9(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(4) . . ?
C48 C47 H47 120.3 . . ?
C29 C28 N14 125.0(4) . . ?
C29 C28 C27 118.6(4) . . ?
C27 C28 N14 116.4(4) . . ?
N8 C25 N9 113.5(3) . . ?
N8 C25 C26 118.6(4) . . ?
N9 C25 C26 127.9(4) . . ?
N7 C26 C27 124.1(4) . . ?
N7 C26 C25 111.2(3) . . ?
C27 C26 C25 124.8(4) . . ?
C54 C49 N13 115.0(4) . . ?
C54 C49 C50 120.4(4) . . ?
C50 C49 N13 124.5(4) . . ?
C37 C42 H42 121.1 . . ?
C37 C42 C41 117.8(4) . . ?
C41 C42 H42 121.1 . . ?
N3 C6 C5 132.3(4) . . ?
N3 C6 C1 105.9(3) . . ?
C5 C6 C1 121.8(4) . . ?
N1 C8 C9 122.6(3) . . ?
N1 C8 C7 111.3(3) . . ?
C9 C8 C7 126.1(3) . . ?
C21 C22 H22 121.7 . . ?
C21 C22 C23 116.6(4) . . ?
C23 C22 H22 121.7 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C49 C54 H54 120.2 . . ?
C53 C54 C49 119.7(4) . . ?
C53 C54 H54 120.2 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C3 C2 C1 117.7(4) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(4) . . ?
C35 C34 H34 119.8 . . ?
N4 C48 C47 122.6(4) . . ?
N4 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
C5 C4 H4 118.9 . . ?
C5 C4 C3 122.1(4) . . ?
C3 C4 H4 118.9 . . ?
C52 C51 H51 119.6 . . ?
C50 C51 C52 120.7(5) . . ?
C50 C51 H51 119.6 . . ?
C40 C41 C42 121.9(4) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C24 C19 H19 121.5 . . ?
C20 C19 C24 116.9(4) . . ?
C20 C19 H19 121.5 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.8 . . ?
N2 C1 C6 107.5(3) . . ?
C2 C1 N2 132.4(3) . . ?
C2 C1 C6 120.0(4) . . ?
N3 C7 C8 128.9(3) . . ?
N2 C7 N3 112.5(3) . . ?
N2 C7 C8 118.6(3) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.7(4) . . ?
C54 C53 H53 120.2 . . ?
C38 C39 H39 122.0 . . ?
C40 C39 C38 116.0(4) . . ?
C40 C39 H39 122.0 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C10 118.9(4) . . ?
C10 C11 H11 120.6 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C31 119.3(4) . . ?
C31 C36 H36 120.3 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C46 C45 H45 121.0 . . ?
C44 C45 C46 118.0(4) . . ?
C44 C45 H45 121.0 . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.1(5) . . ?
C31 C32 H32 119.9 . . ?
C9 C10 N10 115.6(3) . . ?
C11 C10 N10 125.4(4) . . ?
C11 C10 C9 119.1(3) . . ?
N9 C23 C24 106.2(3) . . ?
N9 C23 C22 131.1(4) . . ?
C22 C23 C24 122.6(4) . . ?
C36 C31 N15 124.1(4) . . ?
C32 C31 N15 115.9(4) . . ?
C32 C31 C36 120.0(4) . . ?
C56 O1 C58 118.3(5) . . ?
O1 C56 H56 109.9 . . ?
O1 C56 C57 113.6(6) . . ?
O1 C56 C55 104.9(5) . . ?
C57 C56 H56 109.9 . . ?
C57 C56 C55 108.4(5) . . ?
C55 C56 H56 109.9 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
O1 C58 C59 111.0(6) . . ?
O1 C58 C60 106.4(5) . . ?
O1 C58 H58 108.9 . . ?
C59 C58 H58 108.9 . . ?
C60 C58 C59 112.7(5) . . ?
C60 C58 H58 108.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
F8 B2 F5 106.4(4) . . ?
F8 B2 F6 109.3(5) . . ?
F7 B2 F8 111.1(5) . . ?
F7 B2 F5 108.0(5) . . ?
F7 B2 F6 114.9(5) . . ?
F7 B2 F6A 83.2(10) . . ?
F7 B2 F5A 117.2(11) . . ?
F5 B2 F6 106.7(5) . . ?
F6A B2 F8 106.0(8) . . ?
F5A B2 F8 116.5(10) . . ?
F5A B2 F6A 117.9(11) . . ?
F3 B1 F2 107.9(8) . . ?
F3 B1 F1 110.0(9) . . ?
F2 B1 F1 108.6(7) . . ?
F4 B1 F3 111.2(8) . . ?
F4 B1 F2 106.1(9) . . ?
F4 B1 F1 112.8(8) . . ?
F2 B1A F1A 94.1(13) . . ?
F3A B1A F2 110.4(17) . . ?
F3A B1A F1A 111.9(18) . . ?
F4A B1A F2 120.6(18) . . ?
F4A B1A F3A 106.1(18) . . ?
F4A B1A F1A 113.6(17) . . ?
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 1.992(3) . ?
Fe1 N7 1.993(3) . ?
Fe1 N8 1.992(3) . ?
Fe1 N5 1.997(3) . ?
Fe1 N4 1.984(3) . ?
Fe1 N2 1.989(3) . ?
N3 H3 0.8800 . ?
N3 C6 1.380(5) . ?
N3 C7 1.349(5) . ?
N1 C12 1.357(5) . ?
N1 C8 1.359(5) . ?
N14 N15 1.264(5) . ?
N14 C28 1.412(5) . ?
N7 C30 1.355(5) . ?
N7 C26 1.356(5) . ?
N10 N11 1.256(5) . ?
N10 C10 1.428(5) . ?
N6 H6 0.8800 . ?
N6 C38 1.372(5) . ?
N6 C43 1.345(5) . ?
N8 C24 1.395(5) . ?
N8 C25 1.325(5) . ?
N13 N12 1.259(5) . ?
N13 C49 1.424(5) . ?
N9 H9 0.8800 . ?
N9 C25 1.331(5) . ?
N9 C23 1.386(5) . ?
N5 C37 1.393(5) . ?
N5 C43 1.332(5) . ?
N11 C13 1.429(5) . ?
N4 C44 1.361(5) . ?
N4 C48 1.359(5) . ?
N12 C46 1.426(5) . ?
N15 C31 1.425(5) . ?
N2 C1 1.392(5) . ?
N2 C7 1.321(5) . ?
C37 C38 1.411(6) . ?
C37 C42 1.379(6) . ?
C13 C14 1.393(7) . ?
C13 C18 1.387(6) . ?
C38 C39 1.397(6) . ?
C24 C19 1.401(5) . ?
C24 C23 1.399(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.387(7) . ?
C52 C53 1.389(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.406(6) . ?
C21 C22 1.375(6) . ?
C9 H9A 0.9500 . ?
C9 C8 1.379(5) . ?
C9 C10 1.393(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(6) . ?
C29 C28 1.380(6) . ?
C30 H30 0.9500 . ?
C43 C44 1.449(5) . ?
C46 C47 1.399(6) . ?
C46 C45 1.395(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(5) . ?
C27 C26 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(7) . ?
C17 C16 1.381(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(7) . ?
C33 C32 1.385(6) . ?
C18 H18 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.389(6) . ?
C40 C39 1.377(6) . ?
C44 C45 1.378(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.368(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C5 C4 1.368(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(6) . ?
C25 C26 1.467(5) . ?
C49 C54 1.393(6) . ?
C49 C50 1.399(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(6) . ?
C6 C1 1.422(5) . ?
C8 C7 1.455(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(6) . ?
C16 H16 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.385(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.392(6) . ?
C2 C3 1.377(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(7) . ?
C48 H48 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.404(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.371(6) . ?
C41 H41 0.9500 . ?
C19 H19 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.377(6) . ?
C53 H53 0.9500 . ?
C39 H39 0.9500 . ?
C50 H50 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.392(6) . ?
C36 H36 0.9500 . ?
C36 C31 1.387(6) . ?
C3 H3A 0.9500 . ?
C45 H45 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.381(6) . ?
O1 C56 1.431(7) . ?
O1 C58 1.450(7) . ?
C56 H56 1.0000 . ?
C56 C57 1.506(8) . ?
C56 C55 1.533(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C58 1.499(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C58 1.492(8) . ?
C58 H58 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
F8 B2 1.384(6) . ?
F7 B2 1.369(7) . ?
F5 B2 1.394(7) . ?
F6 B2 1.402(7) . ?
B2 F6A 1.382(14) . ?
B2 F5A 1.377(16) . ?
F3 B1 1.377(12) . ?
F2 B1 1.389(11) . ?
F2 B1A 1.379(17) . ?
F1 B1 1.403(11) . ?
F4 B1 1.352(11) . ?
F3A B1A 1.369(17) . ?
B1A F1A 1.407(18) . ?
B1A F4A 1.338(18) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C12 C11 -175.7(3) . . . . ?
Fe1 N1 C8 C9 176.2(3) . . . . ?
Fe1 N1 C8 C7 -1.5(4) . . . . ?
Fe1 N7 C30 C29 172.9(3) . . . . ?
Fe1 N7 C26 C27 -173.8(3) . . . . ?
Fe1 N7 C26 C25 6.8(4) . . . . ?
Fe1 N8 C24 C19 8.0(7) . . . . ?
Fe1 N8 C24 C23 -173.8(3) . . . . ?
Fe1 N8 C25 N9 175.4(2) . . . . ?
Fe1 N8 C25 C26 -6.5(4) . . . . ?
Fe1 N5 C37 C38 159.3(3) . . . . ?
Fe1 N5 C37 C42 -19.5(7) . . . . ?
Fe1 N5 C43 N6 -166.7(3) . . . . ?
Fe1 N5 C43 C44 11.8(4) . . . . ?
Fe1 N4 C44 C43 2.7(4) . . . . ?
Fe1 N4 C44 C45 -176.2(3) . . . . ?
Fe1 N4 C48 C47 174.7(3) . . . . ?
Fe1 N2 C1 C6 -165.5(3) . . . . ?
Fe1 N2 C1 C2 14.5(7) . . . . ?
Fe1 N2 C7 N3 169.1(2) . . . . ?
Fe1 N2 C7 C8 -10.2(4) . . . . ?
N3 C6 C1 N2 -0.9(4) . . . . ?
N3 C6 C1 C2 179.2(3) . . . . ?
N1 C12 C11 C10 0.0(6) . . . . ?
N1 C8 C7 N3 -171.4(3) . . . . ?
N1 C8 C7 N2 7.8(5) . . . . ?
N14 N15 C31 C36 -4.7(6) . . . . ?
N14 N15 C31 C32 177.6(4) . . . . ?
N10 N11 C13 C14 1.9(6) . . . . ?
N10 N11 C13 C18 179.8(4) . . . . ?
N6 C38 C39 C40 -176.8(4) . . . . ?
N6 C43 C44 N4 168.4(4) . . . . ?
N6 C43 C44 C45 -12.7(6) . . . . ?
N8 C24 C19 C20 177.0(4) . . . . ?
N8 C24 C23 N9 1.2(4) . . . . ?
N8 C24 C23 C22 -177.6(4) . . . . ?
N8 C25 C26 N7 -0.1(5) . . . . ?
N8 C25 C26 C27 -179.5(4) . . . . ?
N13 N12 C46 C47 -177.6(4) . . . . ?
N13 N12 C46 C45 5.4(6) . . . . ?
N13 C49 C54 C53 -177.9(4) . . . . ?
N13 C49 C50 C51 176.2(4) . . . . ?
N9 C25 C26 N7 177.7(3) . . . . ?
N9 C25 C26 C27 -1.8(6) . . . . ?
N5 C37 C38 N6 -0.1(4) . . . . ?
N5 C37 C38 C39 -177.1(4) . . . . ?
N5 C37 C42 C41 176.5(4) . . . . ?
N5 C43 C44 N4 -9.8(5) . . . . ?
N5 C43 C44 C45 169.1(4) . . . . ?
N11 N10 C10 C9 178.0(3) . . . . ?
N11 N10 C10 C11 -1.3(5) . . . . ?
N11 C13 C14 C15 178.6(4) . . . . ?
N11 C13 C18 C17 -178.3(4) . . . . ?
N4 C44 C45 C46 1.2(6) . . . . ?
N12 N13 C49 C54 -175.4(4) . . . . ?
N12 N13 C49 C50 7.4(6) . . . . ?
N12 C46 C47 C48 -176.1(4) . . . . ?
N12 C46 C45 C44 174.9(4) . . . . ?
N15 N14 C28 C29 28.8(5) . . . . ?
N15 N14 C28 C27 -152.3(4) . . . . ?
C37 N5 C43 N6 -1.2(4) . . . . ?
C37 N5 C43 C44 177.2(3) . . . . ?
C37 C38 C39 C40 -0.6(6) . . . . ?
C37 C42 C41 C40 1.5(6) . . . . ?
C13 C14 C15 C16 -1.5(7) . . . . ?
C38 N6 C43 N5 1.2(4) . . . . ?
C38 N6 C43 C44 -177.1(4) . . . . ?
C38 C37 C42 C41 -2.3(5) . . . . ?
C24 N8 C25 N9 0.2(4) . . . . ?
C24 N8 C25 C26 178.2(3) . . . . ?
C52 C51 C50 C49 0.6(8) . . . . ?
C21 C20 C19 C24 0.2(6) . . . . ?
C21 C22 C23 N9 -178.4(4) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C9 C8 C7 N3 11.1(6) . . . . ?
C9 C8 C7 N2 -169.7(4) . . . . ?
C30 N7 C26 C27 3.7(5) . . . . ?
C30 N7 C26 C25 -175.7(3) . . . . ?
C30 C29 C28 N14 -177.4(4) . . . . ?
C30 C29 C28 C27 3.8(6) . . . . ?
C43 N6 C38 C37 -0.7(4) . . . . ?
C43 N6 C38 C39 176.0(4) . . . . ?
C43 N5 C37 C38 0.8(4) . . . . ?
C43 N5 C37 C42 -178.1(4) . . . . ?
C43 C44 C45 C46 -177.6(4) . . . . ?
C46 C47 C48 N4 1.0(6) . . . . ?
C20 C21 C22 C23 -0.9(6) . . . . ?
C14 C13 C18 C17 -0.3(7) . . . . ?
C14 C15 C16 C17 1.9(7) . . . . ?
C33 C34 C35 C36 0.3(7) . . . . ?
C33 C32 C31 N15 -179.9(4) . . . . ?
C33 C32 C31 C36 2.3(7) . . . . ?
C18 C13 C14 C15 0.8(6) . . . . ?
C18 C17 C16 C15 -1.4(7) . . . . ?
C44 N4 C48 C47 -1.9(6) . . . . ?
C12 N1 C8 C9 -1.2(5) . . . . ?
C12 N1 C8 C7 -178.8(3) . . . . ?
C12 C11 C10 N10 177.9(4) . . . . ?
C12 C11 C10 C9 -1.4(6) . . . . ?
C5 C6 C1 N2 179.1(3) . . . . ?
C5 C6 C1 C2 -0.8(6) . . . . ?
C5 C4 C3 C2 -0.3(6) . . . . ?
C47 C46 C45 C44 -2.1(6) . . . . ?
C28 N14 N15 C31 179.1(3) . . . . ?
C28 C29 C30 N7 0.5(6) . . . . ?
C28 C27 C26 N7 0.5(6) . . . . ?
C28 C27 C26 C25 179.8(3) . . . . ?
C25 N8 C24 C19 -179.0(4) . . . . ?
C25 N8 C24 C23 -0.9(4) . . . . ?
C25 N9 C23 C24 -1.1(4) . . . . ?
C25 N9 C23 C22 177.6(4) . . . . ?
C26 N7 C30 C29 -4.2(5) . . . . ?
C26 C27 C28 N14 176.9(3) . . . . ?
C26 C27 C28 C29 -4.2(5) . . . . ?
C49 N13 N12 C46 -177.9(4) . . . . ?
C49 C54 C53 C52 2.3(7) . . . . ?
C42 C37 C38 N6 178.9(3) . . . . ?
C42 C37 C38 C39 2.0(6) . . . . ?
C6 N3 C7 N2 1.3(4) . . . . ?
C6 N3 C7 C8 -179.5(4) . . . . ?
C6 C5 C4 C3 -0.2(6) . . . . ?
C8 N1 C12 C11 1.3(5) . . . . ?
C8 C9 C10 N10 -177.9(3) . . . . ?
C8 C9 C10 C11 1.5(5) . . . . ?
C22 C21 C20 C19 0.7(7) . . . . ?
C16 C17 C18 C13 0.6(7) . . . . ?
C54 C49 C50 C51 -0.9(7) . . . . ?
C34 C33 C32 C31 -0.8(7) . . . . ?
C34 C35 C36 C31 1.2(7) . . . . ?
C48 N4 C44 C43 179.8(3) . . . . ?
C48 N4 C44 C45 0.9(6) . . . . ?
C4 C5 C6 N3 -179.2(4) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C51 C52 C53 C54 -2.6(8) . . . . ?
C41 C40 C39 C38 -0.3(6) . . . . ?
C19 C24 C23 N9 179.6(3) . . . . ?
C19 C24 C23 C22 0.8(6) . . . . ?
C35 C36 C31 N15 179.9(4) . . . . ?
C35 C36 C31 C32 -2.5(6) . . . . ?
C1 N2 C7 N3 -1.9(4) . . . . ?
C1 N2 C7 C8 178.8(3) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C7 N3 C6 C5 179.8(4) . . . . ?
C7 N3 C6 C1 -0.2(4) . . . . ?
C7 N2 C1 C6 1.7(4) . . . . ?
C7 N2 C1 C2 -178.4(4) . . . . ?
C53 C52 C51 C50 1.1(8) . . . . ?
C39 C40 C41 C42 -0.2(6) . . . . ?
C50 C49 C54 C53 -0.6(7) . . . . ?
C3 C2 C1 N2 -179.6(4) . . . . ?
C3 C2 C1 C6 0.3(6) . . . . ?
C45 C46 C47 C48 1.1(6) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
C10 N10 N11 C13 -176.9(3) . . . . ?
C10 C9 C8 N1 -0.2(6) . . . . ?
C10 C9 C8 C7 177.1(3) . . . . ?
C23 N9 C25 N8 0.6(4) . . . . ?
C23 N9 C25 C26 -177.2(4) . . . . ?
C23 C24 C19 C20 -1.0(6) . . . . ?
C56 O1 C58 C59 56.2(7) . . . . ?
C56 O1 C58 C60 179.2(5) . . . . ?
C58 O1 C56 C57 59.8(7) . . . . ?
C58 O1 C56 C55 178.0(5) . . . . ?