#------------------------------------------------------------------------------
#$Date: 2023-06-29 18:44:28 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022785.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022785
loop_
_publ_author_name
'Bütikofer, André'
'Chen, Peter'
_publ_section_title
;
 Cyclopentadienone triisocyanide iron complexes: general synthesis and
 crystal structures of tris(2,6-dimethylphenyl
 isocyanide)(η4-tetraphenylcyclopentadienone)iron and
 tris(naphthalen-2-yl isocyanide)(η4-tetraphenylcyclopentadienone)iron
 acetone hemisolvate
;
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902300498X
_journal_volume                  79
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Fe (C11 H7 N)3 (C29 H20 O)]2, C3 H6 O'
_chemical_formula_moiety         '2(C62 H41 Fe N3 O), C3 H6 O'
_chemical_formula_sum            'C127 H88 Fe2 N6 O3'
_chemical_formula_weight         1857.73
_chemical_name_systematic
;
Tris(naphthalen-2-yl isocyanide)(η⁴-tetraphenylcyclopentadienone)iron
acetone hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.3780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.24710(10)
_cell_length_b                   19.86040(10)
_cell_length_c                   15.57850(10)
_cell_measurement_reflns_used    61660
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.4380
_cell_measurement_theta_min      2.9320
_cell_volume                     4654.33(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Mercury (Macrae et al.,  2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            89473
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.834
_diffrn_reflns_theta_min         2.875
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.983
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       needle
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.367
_refine_ls_abs_structure_details
;
Classical Flack (1983) method preferred over Parsons because s.u. lower
;
_refine_ls_abs_structure_Flack   -0.004(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1390
_refine_ls_number_reflns         18788
_refine_ls_number_restraints     1606
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0363
_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)+(0.0732P)²+0.2290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                17761
_reflns_number_total             18788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mw2197sup1.cif
_cod_data_source_block           twin
_cod_database_code               2022785
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1A 0.57957(3) 0.45750(2) 0.58041(3) 0.01517(10) Uani d 1 . .
O O1A 0.51344(13) 0.30215(10) 0.51440(13) 0.0201(4) Uani d 1 . .
N N1A 0.67302(16) 0.34102(13) 0.67723(16) 0.0224(5) Uani d 1 . .
N N2A 0.54485(17) 0.53463(13) 0.73647(17) 0.0243(5) Uani d 1 . .
N N3A 0.73794(16) 0.53525(14) 0.54475(17) 0.0235(5) Uani d 1 . .
C C1A 0.63882(18) 0.38791(15) 0.64210(18) 0.0182(5) Uani d 1 . .
C C2A 0.56081(18) 0.50575(14) 0.67578(18) 0.0188(5) Uani d 1 . .
C C3A 0.67717(19) 0.50556(14) 0.56222(18) 0.0191(5) Uani d 1 . .
C C4A 0.50553(18) 0.36441(15) 0.50618(18) 0.0194(6) Uani d 1 . .
C C5A 0.55382(17) 0.41021(14) 0.45526(17) 0.0172(5) Uani d 1 . .
C C6A 0.51530(17) 0.47630(14) 0.45515(17) 0.0170(5) Uani d 1 . .
C C7A 0.45269(17) 0.47642(14) 0.51526(17) 0.0172(5) Uani d 1 . .
C C8A 0.45225(17) 0.40968(14) 0.55248(17) 0.0172(5) Uani d 1 . .
C C9A 0.70183(19) 0.27731(15) 0.70810(18) 0.0199(5) Uani d 1 . .
C C10A 0.6534(2) 0.22088(17) 0.6712(2) 0.0241(6) Uani d 1 . .
H H10A 0.604652 0.226301 0.625213 0.029 Uiso calc 1 . .
C C11A 0.6779(2) 0.15860(16) 0.7027(2) 0.0248(6) Uani d 1 . .
H H11A 0.646115 0.120231 0.677981 0.030 Uiso calc 1 . .
C C12A 0.75027(19) 0.14989(15) 0.77214(19) 0.0217(6) Uani d 1 . .
C C13A 0.7735(2) 0.08573(17) 0.8091(2) 0.0304(7) Uani d 1 . .
H H13A 0.740520 0.047119 0.786928 0.036 Uiso calc 1 . .
C C14A 0.8428(2) 0.07900(18) 0.8762(2) 0.0339(7) Uani d 1 . .
H H14A 0.856863 0.035855 0.900958 0.041 Uiso calc 1 . .
C C15A 0.8936(2) 0.13552(18) 0.9090(2) 0.0282(7) Uani d 1 . .
H H15A 0.942079 0.130263 0.955290 0.034 Uiso calc 1 . .
C C16A 0.87303(19) 0.19785(16) 0.8741(2) 0.0234(6) Uani d 1 . .
H H16A 0.908102 0.235582 0.895785 0.028 Uiso calc 1 . .
C C17A 0.79993(18) 0.20695(15) 0.80594(19) 0.0190(5) Uani d 1 . .
C C18A 0.77404(18) 0.27145(15) 0.77292(18) 0.0195(5) Uani d 1 . .
H H18A 0.806232 0.310309 0.795322 0.023 Uiso calc 1 . .
C C19A 0.51160(19) 0.56466(15) 0.80555(19) 0.0209(6) Uani d 1 . .
C C20A 0.56227(19) 0.56089(16) 0.8899(2) 0.0231(6) Uani d 1 . .
H H20A 0.619182 0.540154 0.898781 0.028 Uiso calc 1 . .
C C21A 0.5283(2) 0.58748(16) 0.9583(2) 0.0247(6) Uani d 1 . .
H H21A 0.562294 0.585714 1.015100 0.030 Uiso calc 1 . .
C C22A 0.4429(2) 0.61767(15) 0.9458(2) 0.0236(6) Uani d 1 . .
C C23A 0.4047(2) 0.64311(18) 1.0168(2) 0.0328(7) Uani d 1 . .
H H23A 0.437245 0.640741 1.074214 0.039 Uiso calc 1 . .
C C24A 0.3217(3) 0.6709(2) 1.0030(3) 0.0431(9) Uani d 1 . .
H H24A 0.296726 0.687512 1.050820 0.052 Uiso calc 1 . .
C C25A 0.2729(3) 0.6750(2) 0.9187(3) 0.0473(10) Uani d 1 . .
H H25A 0.215342 0.694618 0.910039 0.057 Uiso calc 1 . .
C C26A 0.3074(2) 0.6511(2) 0.8482(3) 0.0369(8) Uani d 1 . .
H H26A 0.273691 0.654116 0.791436 0.044 Uiso calc 1 . .
C C27A 0.3935(2) 0.62181(16) 0.8609(2) 0.0243(6) Uani d 1 . .
C C28A 0.43005(19) 0.59519(16) 0.7902(2) 0.0237(6) Uani d 1 . .
H H28A 0.398284 0.598495 0.732556 0.028 Uiso calc 1 . .
C C29A 0.80196(19) 0.56989(16) 0.50659(19) 0.0217(6) Uani d 1 . .
C C30A 0.8045(2) 0.64098(17) 0.5122(2) 0.0258(6) Uani d 1 . .
H H30A 0.765661 0.664522 0.543548 0.031 Uiso calc 1 . .
C C31A 0.8643(2) 0.67528(17) 0.4715(2) 0.0291(7) Uani d 1 . .
H H31A 0.866065 0.723057 0.474331 0.035 Uiso calc 1 . .
C C32A 0.9232(2) 0.64074(18) 0.4254(2) 0.0272(7) Uani d 1 . .
C C33A 0.9860(2) 0.6753(2) 0.3829(2) 0.0396(9) Uani d 1 . .
H H33A 0.990077 0.722974 0.386526 0.048 Uiso calc 1 . .
C C34A 1.0404(2) 0.6406(3) 0.3372(3) 0.0486(11) Uani d 1 . .
H H34A 1.081593 0.664290 0.308811 0.058 Uiso calc 1 . .
C C35A 1.0356(2) 0.5696(3) 0.3317(3) 0.0463(10) Uani d 1 . .
H H35A 1.073381 0.545934 0.299303 0.056 Uiso calc 1 . .
C C36A 0.9775(2) 0.5352(2) 0.3725(2) 0.0351(8) Uani d 1 . .
H H36A 0.975569 0.487424 0.368836 0.042 Uiso calc 1 . .
C C37A 0.91958(19) 0.56911(18) 0.42043(19) 0.0246(6) Uani d 1 . .
C C38A 0.85803(19) 0.53476(16) 0.4627(2) 0.0233(6) Uani d 1 . .
H H38A 0.855382 0.486981 0.460808 0.028 Uiso calc 1 . .
C C39A 0.61525(18) 0.38679(15) 0.39642(18) 0.0193(5) Uani d 1 . .
C C40A 0.67738(18) 0.42953(15) 0.36753(19) 0.0207(6) Uani d 1 . .
H H40A 0.683802 0.474357 0.388900 0.025 Uiso calc 1 . .
C C41A 0.7300(2) 0.40735(17) 0.3079(2) 0.0259(6) Uani d 1 . .
H H41A 0.771436 0.437220 0.288756 0.031 Uiso calc 1 . .
C C42A 0.7221(2) 0.34175(18) 0.2764(2) 0.0285(7) Uani d 1 . .
H H42A 0.757937 0.326560 0.235712 0.034 Uiso calc 1 . .
C C43A 0.6613(2) 0.29889(17) 0.3051(2) 0.0284(7) Uani d 1 . .
H H43A 0.655601 0.253943 0.284034 0.034 Uiso calc 1 . .
C C44A 0.6086(2) 0.32084(16) 0.3642(2) 0.0235(6) Uani d 1 . .
H H44A 0.567307 0.290659 0.383178 0.028 Uiso calc 1 . .
C C45A 0.52444(18) 0.53034(15) 0.39123(19) 0.0198(5) Uani d 1 . .
C C46A 0.55581(19) 0.59498(16) 0.4140(2) 0.0230(6) Uani d 1 . .
H H46A 0.574176 0.605952 0.473555 0.028 Uiso calc 1 . .
C C47A 0.5606(2) 0.64365(17) 0.3505(2) 0.0287(7) Uani d 1 . .
H H47A 0.581106 0.687717 0.366764 0.034 Uiso calc 1 . .
C C48A 0.5352(2) 0.62750(18) 0.2634(2) 0.0307(7) Uani d 1 . .
H H48A 0.538339 0.660522 0.219918 0.037 Uiso calc 1 . .
C C49A 0.5052(2) 0.56322(18) 0.2398(2) 0.0279(6) Uani d 1 . .
H H49A 0.488549 0.552140 0.180053 0.033 Uiso calc 1 . .
C C50A 0.49930(19) 0.51486(16) 0.30310(19) 0.0224(6) Uani d 1 . .
H H50A 0.478080 0.471039 0.286393 0.027 Uiso calc 1 . .
C C51A 0.38688(18) 0.53063(15) 0.52111(18) 0.0182(5) Uani d 1 . .
C C52A 0.29681(19) 0.51478(16) 0.49939(19) 0.0217(6) Uani d 1 . .
H H52A 0.279400 0.469455 0.486776 0.026 Uiso calc 1 . .
C C53A 0.2320(2) 0.56482(18) 0.4960(2) 0.0272(6) Uani d 1 . .
H H53A 0.170942 0.553425 0.480824 0.033 Uiso calc 1 . .
C C54A 0.2565(2) 0.63095(18) 0.5147(2) 0.0303(7) Uani d 1 . .
H H54A 0.212541 0.665145 0.511339 0.036 Uiso calc 1 . .
C C55A 0.3452(2) 0.64695(16) 0.5382(2) 0.0280(7) Uani d 1 . .
H H55A 0.362133 0.692280 0.551516 0.034 Uiso calc 1 . .
C C56A 0.4103(2) 0.59708(15) 0.54263(19) 0.0224(6) Uani d 1 . .
H H56A 0.471029 0.608517 0.560455 0.027 Uiso calc 1 . .
C C57A 0.39119(18) 0.38613(15) 0.61099(18) 0.0190(5) Uani d 1 . .
C C58A 0.35409(19) 0.32133(15) 0.5997(2) 0.0221(6) Uani d 1 . .
H H58A 0.370876 0.292262 0.556750 0.026 Uiso calc 1 . .
C C59A 0.2930(2) 0.29936(17) 0.6509(2) 0.0277(7) Uani d 1 . .
H H59A 0.268651 0.255334 0.642781 0.033 Uiso calc 1 . .
C C60A 0.2672(2) 0.34098(18) 0.7136(2) 0.0287(7) Uani d 1 . .
H H60A 0.225122 0.325909 0.748065 0.034 Uiso calc 1 . .
C C61A 0.3038(2) 0.40517(18) 0.7255(2) 0.0265(6) Uani d 1 . .
H H61A 0.286521 0.434007 0.768500 0.032 Uiso calc 1 . .
C C62A 0.36511(19) 0.42737(16) 0.67538(19) 0.0216(6) Uani d 1 . .
H H62A 0.389856 0.471177 0.684733 0.026 Uiso calc 1 . .
Fe Fe1B 0.83999(3) 0.48533(2) 0.86648(3) 0.01583(10) Uani d 1 . .
O O1B 0.92081(13) 0.63902(11) 0.92958(13) 0.0213(4) Uani d 1 . .
N N1B 0.74010(16) 0.60604(13) 0.78767(17) 0.0225(5) Uani d 1 . .
N N2B 0.68892(17) 0.39653(13) 0.89964(18) 0.0250(5) Uani d 1 . .
N N3B 0.85773(17) 0.43202(14) 0.69046(16) 0.0239(5) Uani d 1 . .
C C1B 0.77407(17) 0.55748(15) 0.81883(18) 0.0188(5) Uani d 1 . .
C C2B 0.74839(19) 0.43019(15) 0.88633(18) 0.0196(5) Uani d 1 . .
C C3B 0.84823(17) 0.45049(15) 0.75983(18) 0.0198(5) Uani d 1 . .
C C4B 0.92462(18) 0.57659(15) 0.93463(18) 0.0194(6) Uani d 1 . .
C C5B 0.96763(17) 0.52974(15) 0.88028(18) 0.0184(5) Uani d 1 . .
C C6B 0.97052(17) 0.46366(15) 0.91895(17) 0.0186(5) Uani d 1 . .
C C7B 0.91703(17) 0.46555(15) 0.98714(17) 0.0178(5) Uani d 1 . .
C C8B 0.88065(18) 0.53202(15) 0.99053(18) 0.0188(5) Uani d 1 . .
C C9B 0.72516(19) 0.67210(15) 0.75815(19) 0.0209(6) Uani d 1 . .
C C10B 0.65394(19) 0.68525(16) 0.6900(2) 0.0240(6) Uani d 1 . .
H H10B 0.616139 0.649723 0.665635 0.029 Uiso calc 1 . .
C C11B 0.6399(2) 0.74952(17) 0.6594(2) 0.0243(6) Uani d 1 . .
H H11B 0.592032 0.758444 0.613650 0.029 Uiso calc 1 . .
C C12B 0.6961(2) 0.80323(16) 0.6950(2) 0.0235(6) Uani d 1 . .
C C13B 0.6836(2) 0.87017(17) 0.6651(2) 0.0282(7) Uani d 1 . .
H H13B 0.634660 0.880663 0.621153 0.034 Uiso calc 1 . .
C C14B 0.7408(2) 0.92001(17) 0.6984(2) 0.0314(7) Uani d 1 . .
H H14B 0.731748 0.964686 0.676944 0.038 Uiso calc 1 . .
C C15B 0.8133(2) 0.90552(18) 0.7645(2) 0.0306(7) Uani d 1 . .
H H15B 0.853157 0.940443 0.786874 0.037 Uiso calc 1 . .
C C16B 0.8265(2) 0.84174(17) 0.7966(2) 0.0266(6) Uani d 1 . .
H H16B 0.875198 0.832655 0.841453 0.032 Uiso calc 1 . .
C C17B 0.76811(19) 0.78889(15) 0.76337(19) 0.0213(6) Uani d 1 . .
C C18B 0.78143(19) 0.72194(16) 0.7949(2) 0.0218(6) Uani d 1 . .
H H18B 0.828619 0.711806 0.840886 0.026 Uiso calc 1 . .
C C19B 0.6131(2) 0.35925(18) 0.9116(3) 0.0221(7) Uani d 0.911(3) A 1
C C20B 0.5515(2) 0.33995(18) 0.8379(2) 0.0248(7) Uani d 0.911(3) A 1
H H20B 0.560941 0.352261 0.781151 0.030 Uiso calc 0.911(3) A 1
C C21B 0.4783(2) 0.30340(18) 0.8490(2) 0.0271(7) Uani d 0.911(3) A 1
H H21B 0.437479 0.289478 0.799411 0.032 Uiso calc 0.911(3) A 1
C C22B 0.4622(2) 0.28597(17) 0.9331(2) 0.0254(7) Uani d 0.911(3) A 1
C C23B 0.3855(2) 0.2489(2) 0.9462(3) 0.0303(8) Uani d 0.911(3) A 1
H H23B 0.344887 0.233554 0.897237 0.036 Uiso calc 0.911(3) A 1
C C24B 0.3695(3) 0.2350(2) 1.0284(3) 0.0342(9) Uani d 0.911(3) A 1
H H24B 0.317937 0.210406 1.036257 0.041 Uiso calc 0.911(3) A 1
C C25B 0.4295(3) 0.2573(2) 1.1013(3) 0.0362(9) Uani d 0.911(3) A 1
H H25B 0.417843 0.248078 1.158200 0.043 Uiso calc 0.911(3) A 1
C C26B 0.5045(3) 0.2923(2) 1.0910(2) 0.0332(8) Uani d 0.911(3) A 1
H H26B 0.544671 0.306553 1.140757 0.040 Uiso calc 0.911(3) A 1
C C27B 0.5228(3) 0.3072(2) 1.0069(3) 0.0248(8) Uani d 0.911(3) A 1
C C28B 0.5998(2) 0.34384(18) 0.9947(2) 0.0243(7) Uani d 0.911(3) A 1
H H28B 0.641734 0.357599 1.043476 0.029 Uiso calc 0.911(3) A 1
C C29B 0.8895(2) 0.40251(19) 0.6196(2) 0.0216(8) Uani d 0.911(3) A 1
C C30B 0.8312(2) 0.36323(18) 0.5594(2) 0.0230(7) Uani d 0.911(3) A 1
H H30B 0.770749 0.357988 0.565929 0.028 Uiso calc 0.911(3) A 1
C C31B 0.8630(2) 0.33285(18) 0.4917(2) 0.0239(7) Uani d 0.911(3) A 1
H H31B 0.824236 0.306230 0.451373 0.029 Uiso calc 0.911(3) A 1
C C32B 0.9529(2) 0.34066(18) 0.4811(2) 0.0223(7) Uani d 0.911(3) A 1
C C33B 0.9873(2) 0.30916(19) 0.4119(2) 0.0277(7) Uani d 0.911(3) A 1
H H33B 0.949890 0.281407 0.371841 0.033 Uiso calc 0.911(3) A 1
C C34B 1.0743(3) 0.3186(2) 0.4026(2) 0.0329(8) Uani d 0.911(3) A 1
H H34B 1.096570 0.297663 0.355705 0.039 Uiso calc 0.911(3) A 1
C C35B 1.1307(2) 0.3589(2) 0.4614(2) 0.0338(8) Uani d 0.911(3) A 1
H H35B 1.190824 0.364882 0.454062 0.041 Uiso calc 0.911(3) A 1
C C36B 1.1002(2) 0.3898(2) 0.5292(2) 0.0309(8) Uani d 0.911(3) A 1
H H36B 1.139090 0.416943 0.568682 0.037 Uiso calc 0.911(3) A 1
C C37B 1.0105(2) 0.3813(2) 0.5407(2) 0.0224(7) Uani d 0.911(3) A 1
C C38B 0.9766(2) 0.4121(2) 0.6107(2) 0.0244(7) Uani d 0.911(3) A 1
H H38B 1.014153 0.439353 0.651268 0.029 Uiso calc 0.911(3) A 1
C C39B 1.01292(18) 0.55284(15) 0.80852(19) 0.0207(6) Uani d 1 . .
C C40B 1.0962(2) 0.52835(18) 0.7958(2) 0.0321(7) Uani d 1 . .
H H40B 1.126573 0.496574 0.835617 0.039 Uiso calc 1 . .
C C41B 1.1349(2) 0.5500(2) 0.7259(3) 0.0418(9) Uani d 1 . .
H H41B 1.190619 0.532068 0.717528 0.050 Uiso calc 1 . .
C C42B 1.0928(2) 0.5974(2) 0.6683(3) 0.0396(9) Uani d 1 . .
H H42B 1.119921 0.612392 0.620926 0.048 Uiso calc 1 . .
C C43B 1.0111(2) 0.6230(2) 0.6800(2) 0.0363(8) Uani d 1 . .
H H43B 0.981738 0.655371 0.640591 0.044 Uiso calc 1 . .
C C44B 0.9721(2) 0.60103(18) 0.7498(2) 0.0286(7) Uani d 1 . .
H H44B 0.916392 0.619253 0.757747 0.034 Uiso calc 1 . .
C C45B 1.03063(18) 0.40615(15) 0.90813(18) 0.0188(5) Uani d 1 . .
C C46B 1.01554(19) 0.35929(16) 0.8411(2) 0.0235(6) Uani d 1 . .
H H46B 0.966305 0.364944 0.795786 0.028 Uiso calc 1 . .
C C47B 1.0717(2) 0.30408(17) 0.8396(2) 0.0266(6) Uani d 1 . .
H H47B 1.060388 0.272563 0.793226 0.032 Uiso calc 1 . .
C C48B 1.1436(2) 0.29478(16) 0.9048(2) 0.0259(6) Uani d 1 . .
H H48B 1.181247 0.256750 0.903943 0.031 Uiso calc 1 . .
C C49B 1.1602(2) 0.34130(18) 0.9711(2) 0.0306(7) Uani d 1 . .
H H49B 1.210247 0.335789 1.015613 0.037 Uiso calc 1 . .
C C50B 1.1042(2) 0.39609(17) 0.9733(2) 0.0278(7) Uani d 1 . .
H H50B 1.116039 0.427377 1.019838 0.033 Uiso calc 1 . .
C C51B 0.91505(18) 0.41028(15) 1.05049(18) 0.0191(5) Uani d 1 . .
C C52B 0.9313(2) 0.42455(16) 1.13966(19) 0.0236(6) Uani d 1 . .
H H52B 0.936576 0.469965 1.158958 0.028 Uiso calc 1 . .
C C53B 0.9397(2) 0.37234(17) 1.2002(2) 0.0274(7) Uani d 1 . .
H H53B 0.948924 0.382393 1.260626 0.033 Uiso calc 1 . .
C C54B 0.9346(2) 0.30613(17) 1.1730(2) 0.0272(6) Uani d 1 . .
H H54B 0.942342 0.270743 1.214536 0.033 Uiso calc 1 . .
C C55B 0.9182(2) 0.29127(16) 1.0844(2) 0.0253(6) Uani d 1 . .
H H55B 0.914824 0.245770 1.065358 0.030 Uiso calc 1 . .
C C56B 0.9069(2) 0.34332(16) 1.02437(19) 0.0231(6) Uani d 1 . .
H H56B 0.893207 0.333024 0.964118 0.028 Uiso calc 1 . .
C C57B 0.82839(19) 0.55533(15) 1.05734(18) 0.0203(6) Uani d 1 . .
C C58B 0.8589(2) 0.60964(16) 1.1105(2) 0.0254(6) Uani d 1 . .
H H58B 0.908401 0.635041 1.098741 0.031 Uiso calc 1 . .
C C59B 0.8177(2) 0.62699(17) 1.1804(2) 0.0292(7) Uani d 1 . .
H H59B 0.840065 0.663567 1.216815 0.035 Uiso calc 1 . .
C C60B 0.7441(2) 0.59151(17) 1.1979(2) 0.0276(6) Uani d 1 . .
H H60B 0.716516 0.603317 1.246236 0.033 Uiso calc 1 . .
C C61B 0.7112(2) 0.53847(18) 1.1437(2) 0.0271(6) Uani d 1 . .
H H61B 0.660111 0.514472 1.154100 0.033 Uiso calc 1 . .
C C62B 0.75330(19) 0.52061(16) 1.0743(2) 0.0229(6) Uani d 1 . .
H H62B 0.730631 0.484204 1.037704 0.028 Uiso calc 1 . .
O O1 0.49104(17) 0.46261(14) 0.07107(18) 0.0412(6) Uani d 1 . .
C C1 0.4135(2) 0.45163(19) 0.0431(2) 0.0345(7) Uani d 1 . .
C C2 0.3474(3) 0.4399(3) 0.1032(3) 0.0576(13) Uani d 1 . .
H H2A 0.338023 0.391409 0.109046 0.086 Uiso calc 1 . .
H H2B 0.290947 0.461557 0.079428 0.086 Uiso calc 1 . .
H H2C 0.370223 0.459071 0.160499 0.086 Uiso calc 1 . .
C C3 0.3779(3) 0.4484(2) -0.0521(2) 0.0429(9) Uani d 1 . .
H H3A 0.339416 0.487317 -0.068767 0.064 Uiso calc 1 . .
H H3B 0.343598 0.406839 -0.064905 0.064 Uiso calc 1 . .
H H3C 0.427457 0.448860 -0.085079 0.064 Uiso calc 1 . .
C C29C 0.9079(18) 0.4224(17) 0.6256(19) 0.026(6) Uani d 0.089(3) A 2
C C38C 0.866(2) 0.3738(16) 0.5692(19) 0.0230(7) Uani d 0.089(3) A 2
H H38C 0.806871 0.359483 0.571348 0.028 Uiso calc 0.089(3) A 2
C C37C 0.9160(17) 0.3467(11) 0.5082(14) 0.020(5) Uani d 0.089(3) A 2
C C36C 0.8793(19) 0.2968(13) 0.4492(17) 0.021(5) Uani d 0.089(3) A 2
H H36C 0.820539 0.281090 0.449957 0.025 Uiso calc 0.089(3) A 2
C C35C 0.9295(18) 0.2701(15) 0.3890(18) 0.0277(7) Uani d 0.089(3) A 2
H H35C 0.904696 0.237224 0.347822 0.033 Uiso calc 0.089(3) A 2
C C34C 1.0173(19) 0.2930(17) 0.391(2) 0.0277(7) Uani d 0.089(3) A 2
H H34C 1.051866 0.271978 0.353096 0.033 Uiso calc 0.089(3) A 2
C C33C 1.0567(19) 0.3446(16) 0.4447(17) 0.026(5) Uani d 0.089(3) A 2
H H33C 1.113704 0.362489 0.440700 0.031 Uiso calc 0.089(3) A 2
C C32C 1.0038(18) 0.3678(16) 0.5059(19) 0.021(6) Uani d 0.089(3) A 2
C C31C 1.042(2) 0.4187(15) 0.5635(18) 0.023(5) Uani d 0.089(3) A 2
H H31C 1.099956 0.435503 0.559880 0.028 Uiso calc 0.089(3) A 2
C C30C 0.9947(17) 0.4440(17) 0.6259(18) 0.022(6) Uani d 0.089(3) A 2
H H30C 1.021361 0.475551 0.668029 0.027 Uiso calc 0.089(3) A 2
C C19C 0.6385(18) 0.3566(15) 0.9468(16) 0.022(5) Uani d 0.089(3) A 2
C C27C 0.5010(14) 0.3005(11) 0.9272(17) 0.035(6) Uani d 0.089(3) A 2
C C25C 0.3569(18) 0.2418(15) 0.906(2) 0.037(6) Uani d 0.089(3) A 2
H H25C 0.306747 0.224472 0.867854 0.044 Uiso calc 0.089(3) A 2
C C20C 0.6507(16) 0.3508(15) 1.0366(16) 0.0243(7) Uani d 0.089(3) A 2
H H20C 0.701562 0.368029 1.073340 0.029 Uiso calc 0.089(3) A 2
C C24C 0.366(2) 0.2352(17) 0.995(2) 0.0342(9) Uani d 0.089(3) A 2
H H24C 0.320658 0.212152 1.018728 0.041 Uiso calc 0.089(3) A 2
C C21C 0.5822(15) 0.3176(15) 1.0686(18) 0.027(5) Uani d 0.089(3) A 2
H H21C 0.587951 0.312112 1.129876 0.032 Uiso calc 0.089(3) A 2
C C26C 0.4252(16) 0.2752(14) 0.8738(17) 0.0254(7) Uani d 0.089(3) A 2
H H26C 0.420284 0.281098 0.812709 0.030 Uiso calc 0.089(3) A 2
C C22C 0.5054(17) 0.2917(18) 1.0172(18) 0.028(7) Uani d 0.089(3) A 2
C C28C 0.5660(19) 0.3333(16) 0.8884(18) 0.025(6) Uani d 0.089(3) A 2
H H28C 0.561018 0.339066 0.827228 0.030 Uiso calc 0.089(3) A 2
C C23C 0.4378(17) 0.2604(17) 1.0536(19) 0.034(6) Uani d 0.089(3) A 2
H H23C 0.440667 0.256530 1.114759 0.040 Uiso calc 0.089(3) A 2
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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0232
0 0 1 0.0342
-1 0 -1 0.0277
1 0 1 0.0286
-1 2 0 0.0800
-1 -2 -1 0.0588
1 -2 0 0.0759
-2 0 -1 0.0288
-10 0 0 0.0263
-9 -5 0 0.0392
-5 -11 0 0.0631
-10 0 4 0.0303
-5 0 10 0.0366
-4 9 -5 0.0742
10 0 1 0.0226
-6 10 4 0.0815
-4 -10 5 0.0733
5 11 2 0.0852
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1A Fe1A C4A . . 79.78(11) ?
C1A Fe1A C5A . . 98.52(12) ?
C1A Fe1A C6A . . 138.31(12) ?
C1A Fe1A C7A . . 137.35(12) ?
C1A Fe1A C8A . . 97.18(12) ?
C2A Fe1A C1A . . 95.62(13) ?
C2A Fe1A C4A . . 132.89(11) ?
C2A Fe1A C5A . . 159.93(11) ?
C2A Fe1A C6A . . 123.96(12) ?
C2A Fe1A C7A . . 92.63(12) ?
C2A Fe1A C8A . . 98.10(11) ?
C3A Fe1A C1A . . 97.51(12) ?
C3A Fe1A C2A . . 95.24(12) ?
C3A Fe1A C4A . . 131.86(11) ?
C3A Fe1A C5A . . 96.94(12) ?
C3A Fe1A C6A . . 91.83(12) ?
C3A Fe1A C7A . . 123.31(12) ?
C3A Fe1A C8A . . 159.05(12) ?
C5A Fe1A C4A . . 37.90(10) ?
C6A Fe1A C4A . . 64.25(10) ?
C6A Fe1A C5A . . 39.87(11) ?
C6A Fe1A C8A . . 67.30(10) ?
C7A Fe1A C4A . . 64.44(10) ?
C7A Fe1A C5A . . 67.34(10) ?
C7A Fe1A C6A . . 40.80(10) ?
C7A Fe1A C8A . . 40.18(11) ?
C8A Fe1A C4A . . 37.80(10) ?
C8A Fe1A C5A . . 66.10(10) ?
C1A N1A C9A . . 168.6(3) ?
C2A N2A C19A . . 170.5(3) ?
C3A N3A C29A . . 168.5(3) ?
N1A C1A Fe1A . . 175.5(3) ?
N2A C2A Fe1A . . 176.5(3) ?
N3A C3A Fe1A . . 175.5(3) ?
O1A C4A Fe1A . . 133.9(2) ?
O1A C4A C5A . . 128.0(3) ?
O1A C4A C8A . . 127.3(3) ?
C5A C4A Fe1A . . 62.77(15) ?
C8A C4A Fe1A . . 62.76(14) ?
C8A C4A C5A . . 104.4(2) ?
C4A C5A Fe1A . . 79.34(16) ?
C4A C5A C39A . . 123.8(3) ?
C6A C5A Fe1A . . 67.36(15) ?
C6A C5A C4A . . 108.8(2) ?
C6A C5A C39A . . 125.6(2) ?
C39A C5A Fe1A . . 131.10(19) ?
C5A C6A Fe1A . . 72.76(15) ?
C5A C6A C7A . . 108.3(2) ?
C5A C6A C45A . . 125.3(2) ?
C7A C6A Fe1A . . 69.51(15) ?
C7A C6A C45A . . 125.3(2) ?
C45A C6A Fe1A . . 132.87(19) ?
C6A C7A Fe1A . . 69.69(14) ?
C6A C7A C8A . . 107.8(2) ?
C6A C7A C51A . . 124.5(2) ?
C8A C7A Fe1A . . 72.65(15) ?
C8A C7A C51A . . 126.3(2) ?
C51A C7A Fe1A . . 133.59(19) ?
C4A C8A Fe1A . . 79.43(16) ?
C4A C8A C57A . . 124.0(3) ?
C7A C8A Fe1A . . 67.17(15) ?
C7A C8A C4A . . 108.9(2) ?
C7A C8A C57A . . 125.5(2) ?
C57A C8A Fe1A . . 130.93(19) ?
N1A C9A C10A . . 117.6(3) ?
C18A C9A N1A . . 119.9(3) ?
C18A C9A C10A . . 122.4(3) ?
C9A C10A H10A . . 120.7 ?
C11A C10A C9A . . 118.7(3) ?
C11A C10A H10A . . 120.7 ?
C10A C11A H11A . . 119.4 ?
C10A C11A C12A . . 121.2(3) ?
C12A C11A H11A . . 119.4 ?
C13A C12A C11A . . 121.9(3) ?
C17A C12A C11A . . 119.1(3) ?
C17A C12A C13A . . 119.0(3) ?
C12A C13A H13A . . 119.7 ?
C14A C13A C12A . . 120.6(3) ?
C14A C13A H13A . . 119.7 ?
C13A C14A H14A . . 119.7 ?
C13A C14A C15A . . 120.7(3) ?
C15A C14A H14A . . 119.7 ?
C14A C15A H15A . . 120.1 ?
C16A C15A C14A . . 119.9(3) ?
C16A C15A H15A . . 120.1 ?
C15A C16A H16A . . 119.5 ?
C15A C16A C17A . . 120.9(3) ?
C17A C16A H16A . . 119.5 ?
C12A C17A C16A . . 118.9(3) ?
C18A C17A C12A . . 119.3(3) ?
C18A C17A C16A . . 121.8(3) ?
C9A C18A C17A . . 119.2(3) ?
C9A C18A H18A . . 120.4 ?
C17A C18A H18A . . 120.4 ?
N2A C19A C20A . . 118.8(3) ?
C28A C19A N2A . . 119.2(3) ?
C28A C19A C20A . . 122.0(3) ?
C19A C20A H20A . . 120.5 ?
C21A C20A C19A . . 119.1(3) ?
C21A C20A H20A . . 120.5 ?
C20A C21A H21A . . 119.6 ?
C20A C21A C22A . . 120.8(3) ?
C22A C21A H21A . . 119.6 ?
C21A C22A C23A . . 121.7(3) ?
C27A C22A C21A . . 119.4(3) ?
C27A C22A C23A . . 118.9(3) ?
C22A C23A H23A . . 119.8 ?
C24A C23A C22A . . 120.4(3) ?
C24A C23A H23A . . 119.8 ?
C23A C24A H24A . . 119.7 ?
C23A C24A C25A . . 120.5(3) ?
C25A C24A H24A . . 119.7 ?
C24A C25A H25A . . 119.5 ?
C26A C25A C24A . . 120.9(3) ?
C26A C25A H25A . . 119.5 ?
C25A C26A H26A . . 120.2 ?
C25A C26A C27A . . 119.7(4) ?
C27A C26A H26A . . 120.2 ?
C22A C27A C26A . . 119.6(3) ?
C22A C27A C28A . . 119.3(3) ?
C28A C27A C26A . . 121.1(3) ?
C19A C28A C27A . . 119.4(3) ?
C19A C28A H28A . . 120.3 ?
C27A C28A H28A . . 120.3 ?
N3A C29A C30A . . 118.5(3) ?
C38A C29A N3A . . 119.7(3) ?
C38A C29A C30A . . 121.7(3) ?
C29A C30A H30A . . 120.6 ?
C31A C30A C29A . . 118.7(3) ?
C31A C30A H30A . . 120.6 ?
C30A C31A H31A . . 119.4 ?
C30A C31A C32A . . 121.2(3) ?
C32A C31A H31A . . 119.4 ?
C31A C32A C33A . . 122.2(3) ?
C31A C32A C37A . . 119.3(3) ?
C37A C32A C33A . . 118.6(3) ?
C32A C33A H33A . . 119.7 ?
C34A C33A C32A . . 120.7(4) ?
C34A C33A H33A . . 119.7 ?
C33A C34A H34A . . 119.8 ?
C33A C34A C35A . . 120.4(3) ?
C35A C34A H34A . . 119.8 ?
C34A C35A H35A . . 119.8 ?
C36A C35A C34A . . 120.4(4) ?
C36A C35A H35A . . 119.8 ?
C35A C36A H36A . . 119.4 ?
C35A C36A C37A . . 121.2(4) ?
C37A C36A H36A . . 119.4 ?
C36A C37A C32A . . 118.8(3) ?
C38A C37A C32A . . 118.8(3) ?
C38A C37A C36A . . 122.4(3) ?
C29A C38A C37A . . 120.3(3) ?
C29A C38A H38A . . 119.8 ?
C37A C38A H38A . . 119.8 ?
C40A C39A C5A . . 122.4(3) ?
C40A C39A C44A . . 117.8(3) ?
C44A C39A C5A . . 119.8(3) ?
C39A C40A H40A . . 119.5 ?
C41A C40A C39A . . 121.0(3) ?
C41A C40A H40A . . 119.5 ?
C40A C41A H41A . . 119.8 ?
C42A C41A C40A . . 120.4(3) ?
C42A C41A H41A . . 119.8 ?
C41A C42A H42A . . 120.5 ?
C43A C42A C41A . . 119.0(3) ?
C43A C42A H42A . . 120.5 ?
C42A C43A H43A . . 119.6 ?
C42A C43A C44A . . 120.8(3) ?
C44A C43A H43A . . 119.6 ?
C39A C44A H44A . . 119.5 ?
C43A C44A C39A . . 121.0(3) ?
C43A C44A H44A . . 119.5 ?
C46A C45A C6A . . 124.1(3) ?
C46A C45A C50A . . 118.6(3) ?
C50A C45A C6A . . 117.3(3) ?
C45A C46A H46A . . 119.6 ?
C47A C46A C45A . . 120.9(3) ?
C47A C46A H46A . . 119.6 ?
C46A C47A H47A . . 120.1 ?
C48A C47A C46A . . 119.7(3) ?
C48A C47A H47A . . 120.1 ?
C47A C48A H48A . . 120.0 ?
C49A C48A C47A . . 120.0(3) ?
C49A C48A H48A . . 120.0 ?
C48A C49A H49A . . 119.8 ?
C48A C49A C50A . . 120.3(3) ?
C50A C49A H49A . . 119.8 ?
C45A C50A H50A . . 119.8 ?
C49A C50A C45A . . 120.4(3) ?
C49A C50A H50A . . 119.8 ?
C52A C51A C7A . . 118.0(3) ?
C56A C51A C7A . . 123.5(2) ?
C56A C51A C52A . . 118.4(3) ?
C51A C52A H52A . . 119.6 ?
C51A C52A C53A . . 120.7(3) ?
C53A C52A H52A . . 119.6 ?
C52A C53A H53A . . 119.9 ?
C54A C53A C52A . . 120.2(3) ?
C54A C53A H53A . . 119.9 ?
C53A C54A H54A . . 120.2 ?
C55A C54A C53A . . 119.6(3) ?
C55A C54A H54A . . 120.2 ?
C54A C55A H55A . . 119.7 ?
C54A C55A C56A . . 120.5(3) ?
C56A C55A H55A . . 119.7 ?
C51A C56A C55A . . 120.5(3) ?
C51A C56A H56A . . 119.7 ?
C55A C56A H56A . . 119.7 ?
C58A C57A C8A . . 119.5(3) ?
C62A C57A C8A . . 122.4(3) ?
C62A C57A C58A . . 118.0(3) ?
C57A C58A H58A . . 119.7 ?
C59A C58A C57A . . 120.6(3) ?
C59A C58A H58A . . 119.7 ?
C58A C59A H59A . . 119.7 ?
C60A C59A C58A . . 120.7(3) ?
C60A C59A H59A . . 119.7 ?
C59A C60A H60A . . 120.4 ?
C59A C60A C61A . . 119.2(3) ?
C61A C60A H60A . . 120.4 ?
C60A C61A H61A . . 119.7 ?
C62A C61A C60A . . 120.6(3) ?
C62A C61A H61A . . 119.7 ?
C57A C62A H62A . . 119.5 ?
C61A C62A C57A . . 120.9(3) ?
C61A C62A H62A . . 119.5 ?
C1B Fe1B C2B . . 98.74(12) ?
C1B Fe1B C4B . . 78.86(11) ?
C1B Fe1B C5B . . 98.60(12) ?
C1B Fe1B C6B . . 138.56(12) ?
C1B Fe1B C7B . . 134.61(12) ?
C1B Fe1B C8B . . 94.92(12) ?
C2B Fe1B C4B . . 138.73(11) ?
C2B Fe1B C5B . . 160.37(12) ?
C2B Fe1B C6B . . 121.14(12) ?
C2B Fe1B C7B . . 93.89(12) ?
C2B Fe1B C8B . . 102.83(12) ?
C3B Fe1B C1B . . 92.42(13) ?
C3B Fe1B C2B . . 95.40(13) ?
C3B Fe1B C4B . . 125.77(11) ?
C3B Fe1B C5B . . 92.98(12) ?
C3B Fe1B C6B . . 94.38(12) ?
C3B Fe1B C7B . . 129.62(12) ?
C3B Fe1B C8B . . 159.03(11) ?
C5B Fe1B C4B . . 37.99(10) ?
C5B Fe1B C8B . . 66.52(11) ?
C6B Fe1B C4B . . 64.17(11) ?
C6B Fe1B C5B . . 40.28(11) ?
C6B Fe1B C7B . . 40.59(10) ?
C6B Fe1B C8B . . 67.38(11) ?
C7B Fe1B C4B . . 63.59(10) ?
C7B Fe1B C5B . . 67.24(11) ?
C7B Fe1B C8B . . 39.70(11) ?
C8B Fe1B C4B . . 37.75(10) ?
C1B N1B C9B . . 162.6(3) ?
C2B N2B C19B . . 175.8(3) ?
C2B N2B C19C . . 157.9(12) ?
C3B N3B C29B . . 165.0(3) ?
C3B N3B C29C . . 152.5(14) ?
N1B C1B Fe1B . . 173.4(2) ?
N2B C2B Fe1B . . 178.2(3) ?
N3B C3B Fe1B . . 175.0(3) ?
O1B C4B Fe1B . . 135.8(2) ?
O1B C4B C5B . . 127.7(3) ?
O1B C4B C8B . . 127.9(3) ?
C5B C4B Fe1B . . 61.55(15) ?
C8B C4B Fe1B . . 62.62(15) ?
C8B C4B C5B . . 104.3(2) ?
C4B C5B Fe1B . . 80.46(16) ?
C6B C5B Fe1B . . 68.15(15) ?
C6B C5B C4B . . 108.6(2) ?
C6B C5B C39B . . 127.7(3) ?
C39B C5B Fe1B . . 126.0(2) ?
C39B C5B C4B . . 122.8(3) ?
C5B C6B Fe1B . . 71.57(15) ?
C5B C6B C45B . . 128.9(2) ?
C7B C6B Fe1B . . 70.28(14) ?
C7B C6B C5B . . 107.6(2) ?
C7B C6B C45B . . 122.4(2) ?
C45B C6B Fe1B . . 133.1(2) ?
C6B C7B Fe1B . . 69.13(14) ?
C6B C7B C51B . . 123.2(3) ?
C8B C7B Fe1B . . 72.29(15) ?
C8B C7B C6B . . 108.6(2) ?
C8B C7B C51B . . 127.4(2) ?
C51B C7B Fe1B . . 132.2(2) ?
C4B C8B Fe1B . . 79.63(17) ?
C4B C8B C57B . . 125.0(3) ?
C7B C8B Fe1B . . 68.01(15) ?
C7B C8B C4B . . 108.3(2) ?
C7B C8B C57B . . 124.6(3) ?
C57B C8B Fe1B . . 131.2(2) ?
N1B C9B C10B . . 119.0(3) ?
C18B C9B N1B . . 118.8(3) ?
C18B C9B C10B . . 122.1(3) ?
C9B C10B H10B . . 120.3 ?
C11B C10B C9B . . 119.4(3) ?
C11B C10B H10B . . 120.3 ?
C10B C11B H11B . . 119.5 ?
C10B C11B C12B . . 120.9(3) ?
C12B C11B H11B . . 119.5 ?
C11B C12B C17B . . 118.8(3) ?
C13B C12B C11B . . 122.5(3) ?
C13B C12B C17B . . 118.7(3) ?
C12B C13B H13B . . 119.5 ?
C14B C13B C12B . . 121.0(3) ?
C14B C13B H13B . . 119.5 ?
C13B C14B H14B . . 119.8 ?
C13B C14B C15B . . 120.3(3) ?
C15B C14B H14B . . 119.8 ?
C14B C15B H15B . . 119.8 ?
C16B C15B C14B . . 120.5(3) ?
C16B C15B H15B . . 119.8 ?
C15B C16B H16B . . 119.8 ?
C15B C16B C17B . . 120.4(3) ?
C17B C16B H16B . . 119.8 ?
C16B C17B C12B . . 119.0(3) ?
C16B C17B C18B . . 121.3(3) ?
C18B C17B C12B . . 119.6(3) ?
C9B C18B C17B . . 119.1(3) ?
C9B C18B H18B . . 120.5 ?
C17B C18B H18B . . 120.5 ?
N2B C19B C20B . . 119.0(3) ?
C28B C19B N2B . . 119.4(3) ?
C28B C19B C20B . . 121.6(3) ?
C19B C20B H20B . . 120.3 ?
C21B C20B C19B . . 119.3(3) ?
C21B C20B H20B . . 120.3 ?
C20B C21B H21B . . 119.5 ?
C20B C21B C22B . . 121.0(3) ?
C22B C21B H21B . . 119.5 ?
C21B C22B C23B . . 121.9(3) ?
C21B C22B C27B . . 119.3(3) ?
C27B C22B C23B . . 118.8(3) ?
C22B C23B H23B . . 119.6 ?
C24B C23B C22B . . 120.8(4) ?
C24B C23B H23B . . 119.6 ?
C23B C24B H24B . . 120.0 ?
C23B C24B C25B . . 119.9(4) ?
C25B C24B H24B . . 120.0 ?
C24B C25B H25B . . 119.7 ?
C26B C25B C24B . . 120.7(4) ?
C26B C25B H25B . . 119.7 ?
C25B C26B H26B . . 119.7 ?
C25B C26B C27B . . 120.7(4) ?
C27B C26B H26B . . 119.7 ?
C22B C27B C28B . . 119.3(3) ?
C26B C27B C22B . . 119.1(3) ?
C26B C27B C28B . . 121.6(3) ?
C19B C28B C27B . . 119.4(3) ?
C19B C28B H28B . . 120.3 ?
C27B C28B H28B . . 120.3 ?
N3B C29B C30B . . 119.4(3) ?
C38B C29B N3B . . 119.0(3) ?
C38B C29B C30B . . 121.6(3) ?
C29B C30B H30B . . 120.3 ?
C31B C30B C29B . . 119.3(3) ?
C31B C30B H30B . . 120.3 ?
C30B C31B H31B . . 119.6 ?
C30B C31B C32B . . 120.8(3) ?
C32B C31B H31B . . 119.6 ?
C31B C32B C33B . . 121.6(3) ?
C31B C32B C37B . . 119.5(3) ?
C33B C32B C37B . . 118.8(3) ?
C32B C33B H33B . . 119.9 ?
C34B C33B C32B . . 120.2(4) ?
C34B C33B H33B . . 119.9 ?
C33B C34B H34B . . 119.7 ?
C33B C34B C35B . . 120.7(3) ?
C35B C34B H34B . . 119.7 ?
C34B C35B H35B . . 119.6 ?
C36B C35B C34B . . 120.8(3) ?
C36B C35B H35B . . 119.6 ?
C35B C36B H36B . . 120.0 ?
C35B C36B C37B . . 120.1(4) ?
C37B C36B H36B . . 120.0 ?
C36B C37B C32B . . 119.4(3) ?
C36B C37B C38B . . 121.7(4) ?
C38B C37B C32B . . 118.9(3) ?
C29B C38B C37B . . 119.8(3) ?
C29B C38B H38B . . 120.1 ?
C37B C38B H38B . . 120.1 ?
C40B C39B C5B . . 122.9(3) ?
C44B C39B C5B . . 119.6(3) ?
C44B C39B C40B . . 117.5(3) ?
C39B C40B H40B . . 119.6 ?
C41B C40B C39B . . 120.8(3) ?
C41B C40B H40B . . 119.6 ?
C40B C41B H41B . . 119.7 ?
C42B C41B C40B . . 120.6(3) ?
C42B C41B H41B . . 119.7 ?
C41B C42B H42B . . 120.2 ?
C41B C42B C43B . . 119.7(3) ?
C43B C42B H42B . . 120.2 ?
C42B C43B H43B . . 120.1 ?
C42B C43B C44B . . 119.8(3) ?
C44B C43B H43B . . 120.1 ?
C39B C44B H44B . . 119.2 ?
C43B C44B C39B . . 121.6(3) ?
C43B C44B H44B . . 119.2 ?
C46B C45B C6B . . 124.6(3) ?
C46B C45B C50B . . 117.7(3) ?
C50B C45B C6B . . 117.5(3) ?
C45B C46B H46B . . 119.6 ?
C45B C46B C47B . . 120.9(3) ?
C47B C46B H46B . . 119.6 ?
C46B C47B H47B . . 119.7 ?
C48B C47B C46B . . 120.6(3) ?
C48B C47B H47B . . 119.7 ?
C47B C48B H48B . . 120.4 ?
C49B C48B C47B . . 119.3(3) ?
C49B C48B H48B . . 120.4 ?
C48B C49B H49B . . 119.8 ?
C48B C49B C50B . . 120.4(3) ?
C50B C49B H49B . . 119.8 ?
C45B C50B H50B . . 119.4 ?
C49B C50B C45B . . 121.2(3) ?
C49B C50B H50B . . 119.4 ?
C52B C51B C7B . . 119.5(3) ?
C56B C51B C7B . . 121.7(3) ?
C56B C51B C52B . . 118.5(3) ?
C51B C52B H52B . . 119.9 ?
C53B C52B C51B . . 120.2(3) ?
C53B C52B H52B . . 119.9 ?
C52B C53B H53B . . 119.8 ?
C54B C53B C52B . . 120.4(3) ?
C54B C53B H53B . . 119.8 ?
C53B C54B H54B . . 120.0 ?
C53B C54B C55B . . 119.9(3) ?
C55B C54B H54B . . 120.0 ?
C54B C55B H55B . . 120.2 ?
C56B C55B C54B . . 119.5(3) ?
C56B C55B H55B . . 120.2 ?
C51B C56B H56B . . 119.3 ?
C55B C56B C51B . . 121.4(3) ?
C55B C56B H56B . . 119.3 ?
C58B C57B C8B . . 119.5(3) ?
C58B C57B C62B . . 118.3(3) ?
C62B C57B C8B . . 121.9(3) ?
C57B C58B H58B . . 119.7 ?
C59B C58B C57B . . 120.6(3) ?
C59B C58B H58B . . 119.7 ?
C58B C59B H59B . . 119.6 ?
C58B C59B C60B . . 120.8(3) ?
C60B C59B H59B . . 119.6 ?
C59B C60B H60B . . 120.4 ?
C59B C60B C61B . . 119.2(3) ?
C61B C60B H60B . . 120.4 ?
C60B C61B H61B . . 120.0 ?
C62B C61B C60B . . 119.9(3) ?
C62B C61B H61B . . 120.0 ?
C57B C62B H62B . . 119.4 ?
C61B C62B C57B . . 121.1(3) ?
C61B C62B H62B . . 119.4 ?
O1 C1 C2 . . 121.2(3) ?
O1 C1 C3 . . 122.7(3) ?
C3 C1 C2 . . 116.1(3) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2B . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3B . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
N3B C29C C38C . . 108(2) ?
N3B C29C C30C . . 127(2) ?
C38C C29C C30C . . 124(2) ?
C29C C38C H38C . . 121.8 ?
C29C C38C C37C . . 116(3) ?
C37C C38C H38C . . 121.8 ?
C36C C37C C38C . . 120(2) ?
C36C C37C C32C . . 118(2) ?
C32C C37C C38C . . 121(2) ?
C37C C36C H36C . . 120.0 ?
C37C C36C C35C . . 120(3) ?
C35C C36C H36C . . 120.0 ?
C36C C35C H35C . . 120.6 ?
C36C C35C C34C . . 119(2) ?
C34C C35C H35C . . 120.6 ?
C35C C34C H34C . . 117.8 ?
C33C C34C C35C . . 124(3) ?
C33C C34C H34C . . 117.8 ?
C34C C33C H33C . . 123.1 ?
C34C C33C C32C . . 114(3) ?
C32C C33C H33C . . 123.1 ?
C37C C32C C33C . . 124(2) ?
C37C C32C C31C . . 120(2) ?
C31C C32C C33C . . 116(2) ?
C32C C31C H31C . . 120.4 ?
C30C C31C C32C . . 119(2) ?
C30C C31C H31C . . 120.4 ?
C29C C30C C31C . . 119(2) ?
C29C C30C H30C . . 120.3 ?
C31C C30C H30C . . 120.3 ?
C20C C19C N2B . . 126(2) ?
C20C C19C C28C . . 126(2) ?
C28C C19C N2B . . 107.0(19) ?
C26C C27C C22C . . 117(2) ?
C26C C27C C28C . . 119(2) ?
C28C C27C C22C . . 124(2) ?
C24C C25C H25C . . 121.8 ?
C24C C25C C26C . . 116(3) ?
C26C C25C H25C . . 121.8 ?
C19C C20C H20C . . 122.7 ?
C19C C20C C21C . . 115(2) ?
C21C C20C H20C . . 122.7 ?
C25C C24C H24C . . 118.0 ?
C25C C24C C23C . . 124(3) ?
C23C C24C H24C . . 118.0 ?
C20C C21C H21C . . 117.5 ?
C20C C21C C22C . . 125(2) ?
C22C C21C H21C . . 117.5 ?
C27C C26C H26C . . 118.2 ?
C25C C26C C27C . . 124(3) ?
C25C C26C H26C . . 118.2 ?
C21C C22C C27C . . 115(2) ?
C23C C22C C27C . . 123(3) ?
C23C C22C C21C . . 122(2) ?
C19C C28C C27C . . 114(2) ?
C19C C28C H28C . . 122.8 ?
C27C C28C H28C . . 122.8 ?
C24C C23C C22C . . 117(3) ?
C24C C23C H23C . . 121.7 ?
C22C C23C H23C . . 121.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1A C1A . 1.835(3) ?
Fe1A C2A . 1.829(3) ?
Fe1A C3A . 1.828(3) ?
Fe1A C4A . 2.367(3) ?
Fe1A C5A . 2.142(3) ?
Fe1A C6A . 2.070(3) ?
Fe1A C7A . 2.067(3) ?
Fe1A C8A . 2.141(3) ?
O1A C4A . 1.247(4) ?
N1A C1A . 1.160(4) ?
N1A C9A . 1.399(4) ?
N2A C2A . 1.165(4) ?
N2A C19A . 1.396(4) ?
N3A C3A . 1.167(4) ?
N3A C29A . 1.403(4) ?
C4A C5A . 1.480(4) ?
C4A C8A . 1.476(4) ?
C5A C6A . 1.438(4) ?
C5A C39A . 1.488(4) ?
C6A C7A . 1.442(4) ?
C6A C45A . 1.486(4) ?
C7A C8A . 1.447(4) ?
C7A C51A . 1.484(4) ?
C8A C57A . 1.481(4) ?
C9A C10A . 1.412(4) ?
C9A C18A . 1.372(4) ?
C10A H10A . 0.9500 ?
C10A C11A . 1.361(5) ?
C11A H11A . 0.9500 ?
C11A C12A . 1.425(4) ?
C12A C13A . 1.419(4) ?
C12A C17A . 1.416(4) ?
C13A H13A . 0.9500 ?
C13A C14A . 1.366(5) ?
C14A H14A . 0.9500 ?
C14A C15A . 1.412(5) ?
C15A H15A . 0.9500 ?
C15A C16A . 1.368(5) ?
C16A H16A . 0.9500 ?
C16A C17A . 1.420(4) ?
C17A C18A . 1.413(4) ?
C18A H18A . 0.9500 ?
C19A C20A . 1.413(4) ?
C19A C28A . 1.369(4) ?
C20A H20A . 0.9500 ?
C20A C21A . 1.366(4) ?
C21A H21A . 0.9500 ?
C21A C22A . 1.417(4) ?
C22A C23A . 1.425(4) ?
C22A C27A . 1.414(4) ?
C23A H23A . 0.9500 ?
C23A C24A . 1.366(5) ?
C24A H24A . 0.9500 ?
C24A C25A . 1.402(7) ?
C25A H25A . 0.9500 ?
C25A C26A . 1.375(5) ?
C26A H26A . 0.9500 ?
C26A C27A . 1.420(4) ?
C27A C28A . 1.416(4) ?
C28A H28A . 0.9500 ?
C29A C30A . 1.415(5) ?
C29A C38A . 1.369(4) ?
C30A H30A . 0.9500 ?
C30A C31A . 1.372(5) ?
C31A H31A . 0.9500 ?
C31A C32A . 1.416(5) ?
C32A C33A . 1.425(4) ?
C32A C37A . 1.425(5) ?
C33A H33A . 0.9500 ?
C33A C34A . 1.365(6) ?
C34A H34A . 0.9500 ?
C34A C35A . 1.413(7) ?
C35A H35A . 0.9500 ?
C35A C36A . 1.358(5) ?
C36A H36A . 0.9500 ?
C36A C37A . 1.416(5) ?
C37A C38A . 1.408(4) ?
C38A H38A . 0.9500 ?
C39A C40A . 1.400(4) ?
C39A C44A . 1.400(4) ?
C40A H40A . 0.9500 ?
C40A C41A . 1.393(4) ?
C41A H41A . 0.9500 ?
C41A C42A . 1.391(5) ?
C42A H42A . 0.9500 ?
C42A C43A . 1.386(5) ?
C43A H43A . 0.9500 ?
C43A C44A . 1.388(4) ?
C44A H44A . 0.9500 ?
C45A C46A . 1.395(4) ?
C45A C50A . 1.398(4) ?
C46A H46A . 0.9500 ?
C46A C47A . 1.394(4) ?
C47A H47A . 0.9500 ?
C47A C48A . 1.386(5) ?
C48A H48A . 0.9500 ?
C48A C49A . 1.385(5) ?
C49A H49A . 0.9500 ?
C49A C50A . 1.390(4) ?
C50A H50A . 0.9500 ?
C51A C52A . 1.396(4) ?
C51A C56A . 1.394(4) ?
C52A H52A . 0.9500 ?
C52A C53A . 1.396(4) ?
C53A H53A . 0.9500 ?
C53A C54A . 1.384(5) ?
C54A H54A . 0.9500 ?
C54A C55A . 1.379(5) ?
C55A H55A . 0.9500 ?
C55A C56A . 1.396(4) ?
C56A H56A . 0.9500 ?
C57A C58A . 1.405(4) ?
C57A C62A . 1.402(4) ?
C58A H58A . 0.9500 ?
C58A C59A . 1.392(4) ?
C59A H59A . 0.9500 ?
C59A C60A . 1.384(5) ?
C60A H60A . 0.9500 ?
C60A C61A . 1.392(5) ?
C61A H61A . 0.9500 ?
C61A C62A . 1.385(4) ?
C62A H62A . 0.9500 ?
Fe1B C1B . 1.836(3) ?
Fe1B C2B . 1.840(3) ?
Fe1B C3B . 1.823(3) ?
Fe1B C4B . 2.373(3) ?
Fe1B C5B . 2.116(3) ?
Fe1B C6B . 2.070(3) ?
Fe1B C7B . 2.085(3) ?
Fe1B C8B . 2.142(3) ?
O1B C4B . 1.243(4) ?
N1B C1B . 1.163(4) ?
N1B C9B . 1.397(4) ?
N2B C2B . 1.172(4) ?
N2B C19B . 1.410(4) ?
N2B C19C . 1.39(2) ?
N3B C3B . 1.172(4) ?
N3B C29B . 1.404(4) ?
N3B C29C . 1.38(2) ?
C4B C5B . 1.481(4) ?
C4B C8B . 1.477(4) ?
C5B C6B . 1.442(4) ?
C5B C39B . 1.479(4) ?
C6B C7B . 1.441(4) ?
C6B C45B . 1.491(4) ?
C7B C8B . 1.436(4) ?
C7B C51B . 1.480(4) ?
C8B C57B . 1.484(4) ?
C9B C10B . 1.414(4) ?
C9B C18B . 1.373(4) ?
C10B H10B . 0.9500 ?
C10B C11B . 1.367(5) ?
C11B H11B . 0.9500 ?
C11B C12B . 1.423(5) ?
C12B C13B . 1.411(4) ?
C12B C17B . 1.428(4) ?
C13B H13B . 0.9500 ?
C13B C14B . 1.364(5) ?
C14B H14B . 0.9500 ?
C14B C15B . 1.413(5) ?
C15B H15B . 0.9500 ?
C15B C16B . 1.364(5) ?
C16B H16B . 0.9500 ?
C16B C17B . 1.419(5) ?
C17B C18B . 1.421(4) ?
C18B H18B . 0.9500 ?
C19B C20B . 1.413(5) ?
C19B C28B . 1.377(5) ?
C20B H20B . 0.9500 ?
C20B C21B . 1.367(5) ?
C21B H21B . 0.9500 ?
C21B C22B . 1.416(5) ?
C22B C23B . 1.424(5) ?
C22B C27B . 1.417(5) ?
C23B H23B . 0.9500 ?
C23B C24B . 1.371(6) ?
C24B H24B . 0.9500 ?
C24B C25B . 1.409(6) ?
C25B H25B . 0.9500 ?
C25B C26B . 1.369(5) ?
C26B H26B . 0.9500 ?
C26B C27B . 1.415(5) ?
C27B C28B . 1.419(5) ?
C28B H28B . 0.9500 ?
C29B C30B . 1.416(5) ?
C29B C38B . 1.370(5) ?
C30B H30B . 0.9500 ?
C30B C31B . 1.370(5) ?
C31B H31B . 0.9500 ?
C31B C32B . 1.416(5) ?
C32B C33B . 1.419(5) ?
C32B C37B . 1.420(5) ?
C33B H33B . 0.9500 ?
C33B C34B . 1.370(5) ?
C34B H34B . 0.9500 ?
C34B C35B . 1.401(6) ?
C35B H35B . 0.9500 ?
C35B C36B . 1.367(5) ?
C36B H36B . 0.9500 ?
C36B C37B . 1.418(5) ?
C37B C38B . 1.419(5) ?
C38B H38B . 0.9500 ?
C39B C40B . 1.404(4) ?
C39B C44B . 1.398(4) ?
C40B H40B . 0.9500 ?
C40B C41B . 1.388(5) ?
C41B H41B . 0.9500 ?
C41B C42B . 1.385(6) ?
C42B H42B . 0.9500 ?
C42B C43B . 1.385(5) ?
C43B H43B . 0.9500 ?
C43B C44B . 1.391(4) ?
C44B H44B . 0.9500 ?
C45B C46B . 1.389(4) ?
C45B C50B . 1.399(4) ?
C46B H46B . 0.9500 ?
C46B C47B . 1.394(4) ?
C47B H47B . 0.9500 ?
C47B C48B . 1.380(5) ?
C48B H48B . 0.9500 ?
C48B C49B . 1.379(5) ?
C49B H49B . 0.9500 ?
C49B C50B . 1.387(4) ?
C50B H50B . 0.9500 ?
C51B C52B . 1.400(4) ?
C51B C56B . 1.390(4) ?
C52B H52B . 0.9500 ?
C52B C53B . 1.394(4) ?
C53B H53B . 0.9500 ?
C53B C54B . 1.380(5) ?
C54B H54B . 0.9500 ?
C54B C55B . 1.392(5) ?
C55B H55B . 0.9500 ?
C55B C56B . 1.386(4) ?
C56B H56B . 0.9500 ?
C57B C58B . 1.393(4) ?
C57B C62B . 1.398(4) ?
C58B H58B . 0.9500 ?
C58B C59B . 1.387(4) ?
C59B H59B . 0.9500 ?
C59B C60B . 1.389(5) ?
C60B H60B . 0.9500 ?
C60B C61B . 1.391(5) ?
C61B H61B . 0.9500 ?
C61B C62B . 1.390(4) ?
C62B H62B . 0.9500 ?
O1 C1 . 1.211(4) ?
C1 C2 . 1.502(5) ?
C1 C3 . 1.495(5) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C29C C38C . 1.39(2) ?
C29C C30C . 1.391(19) ?
C38C H38C . 0.9500 ?
C38C C37C . 1.419(19) ?
C37C C36C . 1.403(19) ?
C37C C32C . 1.410(19) ?
C36C H36C . 0.9500 ?
C36C C35C . 1.408(19) ?
C35C H35C . 0.9500 ?
C35C C34C . 1.409(19) ?
C34C H34C . 0.9500 ?
C34C C33C . 1.39(2) ?
C33C H33C . 0.9500 ?
C33C C32C . 1.423(19) ?
C32C C31C . 1.414(19) ?
C31C H31C . 0.9500 ?
C31C C30C . 1.398(19) ?
C30C H30C . 0.9500 ?
C19C C20C . 1.385(19) ?
C19C C28C . 1.392(19) ?
C27C C26C . 1.402(18) ?
C27C C22C . 1.404(19) ?
C27C C28C . 1.403(19) ?
C25C H25C . 0.9500 ?
C25C C24C . 1.39(2) ?
C25C C26C . 1.391(19) ?
C20C H20C . 0.9500 ?
C20C C21C . 1.394(19) ?
C24C H24C . 0.9500 ?
C24C C23C . 1.39(2) ?
C21C H21C . 0.9500 ?
C21C C22C . 1.404(19) ?
C26C H26C . 0.9500 ?
C22C C23C . 1.400(18) ?
C28C H28C . 0.9500 ?
C23C H23C . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Fe1A C4A C5A C6A . . . . -61.44(18) ?
Fe1A C4A C5A C39A . . . . 132.8(3) ?
Fe1A C4A C8A C7A . . . . 61.26(17) ?
Fe1A C4A C8A C57A . . . . -132.7(3) ?
Fe1A C5A C6A C7A . . . . -60.74(17) ?
Fe1A C5A C6A C45A . . . . 130.8(3) ?
Fe1A C5A C39A C40A . . . . -55.7(4) ?
Fe1A C5A C39A C44A . . . . 127.9(3) ?
Fe1A C6A C7A C8A . . . . -63.09(18) ?
Fe1A C6A C7A C51A . . . . 129.6(3) ?
Fe1A C6A C45A C46A . . . . -26.3(4) ?
Fe1A C6A C45A C50A . . . . 154.1(2) ?
Fe1A C7A C8A C4A . . . . -69.26(19) ?
Fe1A C7A C8A C57A . . . . 124.9(3) ?
Fe1A C7A C51A C52A . . . . -151.0(2) ?
Fe1A C7A C51A C56A . . . . 32.5(4) ?
Fe1A C8A C57A C58A . . . . -132.2(3) ?
Fe1A C8A C57A C62A . . . . 50.9(4) ?
O1A C4A C5A Fe1A . . . . -126.0(3) ?
O1A C4A C5A C6A . . . . 172.5(3) ?
O1A C4A C5A C39A . . . . 6.8(5) ?
O1A C4A C8A Fe1A . . . . 126.1(3) ?
O1A C4A C8A C7A . . . . -172.7(3) ?
O1A C4A C8A C57A . . . . -6.6(5) ?
N1A C9A C10A C11A . . . . -177.3(3) ?
N1A C9A C18A C17A . . . . 177.3(2) ?
N2A C19A C20A C21A . . . . -177.0(3) ?
N2A C19A C28A C27A . . . . 175.9(3) ?
N3A C29A C30A C31A . . . . -177.0(3) ?
N3A C29A C38A C37A . . . . 176.8(3) ?
C1A N1A C9A C10A . . . . -3.5(16) ?
C1A N1A C9A C18A . . . . 177.4(13) ?
C3A N3A C29A C30A . . . . 102.3(15) ?
C3A N3A C29A C38A . . . . -75.6(16) ?
C4A C5A C6A Fe1A . . . . 69.26(19) ?
C4A C5A C6A C7A . . . . 8.5(3) ?
C4A C5A C6A C45A . . . . -160.0(2) ?
C4A C5A C39A C40A . . . . -162.5(3) ?
C4A C5A C39A C44A . . . . 21.1(4) ?
C4A C8A C57A C58A . . . . -25.2(4) ?
C4A C8A C57A C62A . . . . 157.9(3) ?
C5A C4A C8A Fe1A . . . . -48.41(18) ?
C5A C4A C8A C7A . . . . 12.9(3) ?
C5A C4A C8A C57A . . . . 178.9(2) ?
C5A C6A C7A Fe1A . . . . 62.81(18) ?
C5A C6A C7A C8A . . . . -0.3(3) ?
C5A C6A C7A C51A . . . . -167.6(2) ?
C5A C6A C45A C46A . . . . -125.5(3) ?
C5A C6A C45A C50A . . . . 54.9(4) ?
C5A C39A C40A C41A . . . . -175.7(3) ?
C5A C39A C44A C43A . . . . 176.0(3) ?
C6A C5A C39A C40A . . . . 34.1(4) ?
C6A C5A C39A C44A . . . . -142.3(3) ?
C6A C7A C8A Fe1A . . . . 61.18(17) ?
C6A C7A C8A C4A . . . . -8.1(3) ?
C6A C7A C8A C57A . . . . -173.9(2) ?
C6A C7A C51A C52A . . . . 114.8(3) ?
C6A C7A C51A C56A . . . . -61.7(4) ?
C6A C45A C46A C47A . . . . -178.4(3) ?
C6A C45A C50A C49A . . . . 179.3(3) ?
C7A C6A C45A C46A . . . . 67.9(4) ?
C7A C6A C45A C50A . . . . -111.7(3) ?
C7A C8A C57A C58A . . . . 138.5(3) ?
C7A C8A C57A C62A . . . . -38.4(4) ?
C7A C51A C52A C53A . . . . -174.2(3) ?
C7A C51A C56A C55A . . . . 173.3(3) ?
C8A C4A C5A Fe1A . . . . 48.41(18) ?
C8A C4A C5A C6A . . . . -13.0(3) ?
C8A C4A C5A C39A . . . . -178.8(2) ?
C8A C7A C51A C52A . . . . -50.1(4) ?
C8A C7A C51A C56A . . . . 133.4(3) ?
C8A C57A C58A C59A . . . . -176.7(3) ?
C8A C57A C62A C61A . . . . 176.1(3) ?
C9A C10A C11A C12A . . . . 0.6(5) ?
C10A C9A C18A C17A . . . . -1.7(4) ?
C10A C11A C12A C13A . . . . 176.4(3) ?
C10A C11A C12A C17A . . . . -2.9(4) ?
C11A C12A C13A C14A . . . . -179.4(3) ?
C11A C12A C17A C16A . . . . -178.9(3) ?
C11A C12A C17A C18A . . . . 3.0(4) ?
C12A C13A C14A C15A . . . . -1.1(5) ?
C12A C17A C18A C9A . . . . -0.7(4) ?
C13A C12A C17A C16A . . . . 1.8(4) ?
C13A C12A C17A C18A . . . . -176.4(3) ?
C13A C14A C15A C16A . . . . 0.7(5) ?
C14A C15A C16A C17A . . . . 1.1(5) ?
C15A C16A C17A C12A . . . . -2.3(4) ?
C15A C16A C17A C18A . . . . 175.8(3) ?
C16A C17A C18A C9A . . . . -178.8(3) ?
C17A C12A C13A C14A . . . . -0.1(5) ?
C18A C9A C10A C11A . . . . 1.8(4) ?
C19A C20A C21A C22A . . . . 0.9(5) ?
C20A C19A C28A C27A . . . . -2.3(5) ?
C20A C21A C22A C23A . . . . 177.3(3) ?
C20A C21A C22A C27A . . . . -1.7(5) ?
C21A C22A C23A C24A . . . . -178.8(3) ?
C21A C22A C27A C26A . . . . 179.0(3) ?
C21A C22A C27A C28A . . . . 0.5(4) ?
C22A C23A C24A C25A . . . . -0.3(6) ?
C22A C27A C28A C19A . . . . 1.5(4) ?
C23A C22A C27A C26A . . . . 0.0(5) ?
C23A C22A C27A C28A . . . . -178.5(3) ?
C23A C24A C25A C26A . . . . 0.2(7) ?
C24A C25A C26A C27A . . . . -0.1(6) ?
C25A C26A C27A C22A . . . . -0.1(5) ?
C25A C26A C27A C28A . . . . 178.4(4) ?
C26A C27A C28A C19A . . . . -177.1(3) ?
C27A C22A C23A C24A . . . . 0.1(5) ?
C28A C19A C20A C21A . . . . 1.1(5) ?
C29A C30A C31A C32A . . . . -0.7(5) ?
C30A C29A C38A C37A . . . . -1.0(5) ?
C30A C31A C32A C33A . . . . -179.8(3) ?
C30A C31A C32A C37A . . . . 0.8(5) ?
C31A C32A C33A C34A . . . . -178.3(3) ?
C31A C32A C37A C36A . . . . 178.6(3) ?
C31A C32A C37A C38A . . . . -0.9(4) ?
C32A C33A C34A C35A . . . . -0.5(6) ?
C32A C37A C38A C29A . . . . 1.0(4) ?
C33A C32A C37A C36A . . . . -0.9(5) ?
C33A C32A C37A C38A . . . . 179.6(3) ?
C33A C34A C35A C36A . . . . -0.5(6) ?
C34A C35A C36A C37A . . . . 0.8(6) ?
C35A C36A C37A C32A . . . . -0.1(5) ?
C35A C36A C37A C38A . . . . 179.4(3) ?
C36A C37A C38A C29A . . . . -178.5(3) ?
C37A C32A C33A C34A . . . . 1.2(5) ?
C38A C29A C30A C31A . . . . 0.8(5) ?
C39A C5A C6A Fe1A . . . . -125.3(3) ?
C39A C5A C6A C7A . . . . 174.0(2) ?
C39A C5A C6A C45A . . . . 5.5(4) ?
C39A C40A C41A C42A . . . . -0.5(5) ?
C40A C39A C44A C43A . . . . -0.6(4) ?
C40A C41A C42A C43A . . . . 0.0(5) ?
C41A C42A C43A C44A . . . . 0.2(5) ?
C42A C43A C44A C39A . . . . 0.1(5) ?
C44A C39A C40A C41A . . . . 0.8(4) ?
C45A C6A C7A Fe1A . . . . -128.7(3) ?
C45A C6A C7A C8A . . . . 168.2(2) ?
C45A C6A C7A C51A . . . . 0.9(4) ?
C45A C46A C47A C48A . . . . -1.0(5) ?
C46A C45A C50A C49A . . . . -0.3(4) ?
C46A C47A C48A C49A . . . . 0.0(5) ?
C47A C48A C49A C50A . . . . 0.8(5) ?
C48A C49A C50A C45A . . . . -0.7(5) ?
C50A C45A C46A C47A . . . . 1.2(4) ?
C51A C7A C8A Fe1A . . . . -131.8(3) ?
C51A C7A C8A C4A . . . . 158.9(3) ?
C51A C7A C8A C57A . . . . -6.9(4) ?
C51A C52A C53A C54A . . . . -0.3(5) ?
C52A C51A C56A C55A . . . . -3.2(4) ?
C52A C53A C54A C55A . . . . -1.2(5) ?
C53A C54A C55A C56A . . . . 0.5(5) ?
C54A C55A C56A C51A . . . . 1.7(5) ?
C56A C51A C52A C53A . . . . 2.5(4) ?
C57A C58A C59A C60A . . . . 0.3(5) ?
C58A C57A C62A C61A . . . . -0.8(4) ?
C58A C59A C60A C61A . . . . -0.5(5) ?
C59A C60A C61A C62A . . . . 0.1(5) ?
C60A C61A C62A C57A . . . . 0.6(5) ?
C62A C57A C58A C59A . . . . 0.4(4) ?
Fe1B C4B C5B C6B . . . . -62.95(18) ?
Fe1B C4B C5B C39B . . . . 126.9(3) ?
Fe1B C4B C8B C7B . . . . 62.52(18) ?
Fe1B C4B C8B C57B . . . . -133.5(3) ?
Fe1B C5B C6B C7B . . . . -61.40(18) ?
Fe1B C5B C6B C45B . . . . 131.1(3) ?
Fe1B C5B C39B C40B . . . . -122.1(3) ?
Fe1B C5B C39B C44B . . . . 57.8(4) ?
Fe1B C6B C7B C8B . . . . -61.83(18) ?
Fe1B C6B C7B C51B . . . . 127.5(3) ?
Fe1B C6B C45B C46B . . . . 16.0(4) ?
Fe1B C6B C45B C50B . . . . -159.4(2) ?
Fe1B C7B C8B C4B . . . . -70.24(19) ?
Fe1B C7B C8B C57B . . . . 125.7(3) ?
Fe1B C7B C51B C52B . . . . -142.0(2) ?
Fe1B C7B C51B C56B . . . . 44.9(4) ?
Fe1B C8B C57B C58B . . . . -149.9(2) ?
Fe1B C8B C57B C62B . . . . 36.1(4) ?
O1B C4B C5B Fe1B . . . . -127.7(3) ?
O1B C4B C5B C6B . . . . 169.3(3) ?
O1B C4B C5B C39B . . . . -0.8(5) ?
O1B C4B C8B Fe1B . . . . 128.3(3) ?
O1B C4B C8B C7B . . . . -169.1(3) ?
O1B C4B C8B C57B . . . . -5.2(5) ?
N1B C9B C10B C11B . . . . -178.6(3) ?
N1B C9B C18B C17B . . . . 178.2(3) ?
N2B C19B C20B C21B . . . . 179.5(3) ?
N2B C19B C28B C27B . . . . 179.0(3) ?
N2B C19C C20C C21C . . . . 169(3) ?
N2B C19C C28C C27C . . . . -170.8(19) ?
N3B C29B C30B C31B . . . . -178.1(3) ?
N3B C29B C38B C37B . . . . 178.4(3) ?
N3B C29C C38C C37C . . . . -167(2) ?
N3B C29C C30C C31C . . . . 167(3) ?
C1B N1B C9B C10B . . . . 156.2(9) ?
C1B N1B C9B C18B . . . . -22.3(11) ?
C2B N2B C19C C20C . . . . 14(6) ?
C2B N2B C19C C28C . . . . -176(2) ?
C3B N3B C29B C30B . . . . 131.6(11) ?
C3B N3B C29B C38B . . . . -48.0(14) ?
C3B N3B C29C C38C . . . . 161(2) ?
C3B N3B C29C C30C . . . . -5(6) ?
C4B C5B C6B Fe1B . . . . 71.13(19) ?
C4B C5B C6B C7B . . . . 9.7(3) ?
C4B C5B C6B C45B . . . . -157.8(3) ?
C4B C5B C39B C40B . . . . 135.0(3) ?
C4B C5B C39B C44B . . . . -45.2(4) ?
C4B C8B C57B C58B . . . . -41.2(4) ?
C4B C8B C57B C62B . . . . 144.8(3) ?
C5B C4B C8B Fe1B . . . . -46.74(18) ?
C5B C4B C8B C7B . . . . 15.8(3) ?
C5B C4B C8B C57B . . . . 179.7(3) ?
C5B C6B C7B Fe1B . . . . 62.24(18) ?
C5B C6B C7B C8B . . . . 0.4(3) ?
C5B C6B C7B C51B . . . . -170.2(2) ?
C5B C6B C45B C46B . . . . -85.4(4) ?
C5B C6B C45B C50B . . . . 99.1(4) ?
C5B C39B C40B C41B . . . . 177.9(3) ?
C5B C39B C44B C43B . . . . -178.3(3) ?
C6B C5B C39B C40B . . . . -33.2(5) ?
C6B C5B C39B C44B . . . . 146.6(3) ?
C6B C7B C8B Fe1B . . . . 59.85(18) ?
C6B C7B C8B C4B . . . . -10.4(3) ?
C6B C7B C8B C57B . . . . -174.4(3) ?
C6B C7B C51B C52B . . . . 126.9(3) ?
C6B C7B C51B C56B . . . . -46.1(4) ?
C6B C45B C46B C47B . . . . -175.1(3) ?
C6B C45B C50B C49B . . . . 175.8(3) ?
C7B C6B C45B C46B . . . . 108.7(3) ?
C7B C6B C45B C50B . . . . -66.8(4) ?
C7B C8B C57B C58B . . . . 120.2(3) ?
C7B C8B C57B C62B . . . . -53.8(4) ?
C7B C51B C52B C53B . . . . -172.7(3) ?
C7B C51B C56B C55B . . . . 170.3(3) ?
C8B C4B C5B Fe1B . . . . 47.35(19) ?
C8B C4B C5B C6B . . . . -15.6(3) ?
C8B C4B C5B C39B . . . . 174.2(2) ?
C8B C7B C51B C52B . . . . -41.9(4) ?
C8B C7B C51B C56B . . . . 145.1(3) ?
C8B C57B C58B C59B . . . . -171.8(3) ?
C8B C57B C62B C61B . . . . 172.4(3) ?
C9B C10B C11B C12B . . . . 0.1(4) ?
C10B C9B C18B C17B . . . . -0.3(4) ?
C10B C11B C12B C13B . . . . -180.0(3) ?
C10B C11B C12B C17B . . . . 0.4(4) ?
C11B C12B C13B C14B . . . . -177.4(3) ?
C11B C12B C17B C16B . . . . 177.3(3) ?
C11B C12B C17B C18B . . . . -0.8(4) ?
C12B C13B C14B C15B . . . . -0.8(5) ?
C12B C17B C18B C9B . . . . 0.8(4) ?
C13B C12B C17B C16B . . . . -2.3(4) ?
C13B C12B C17B C18B . . . . 179.5(3) ?
C13B C14B C15B C16B . . . . -0.7(5) ?
C14B C15B C16B C17B . . . . 0.6(5) ?
C15B C16B C17B C12B . . . . 0.9(5) ?
C15B C16B C17B C18B . . . . 179.1(3) ?
C16B C17B C18B C9B . . . . -177.3(3) ?
C17B C12B C13B C14B . . . . 2.3(5) ?
C18B C9B C10B C11B . . . . -0.2(4) ?
C19B C20B C21B C22B . . . . 1.5(5) ?
C20B C19B C28B C27B . . . . 0.5(5) ?
C20B C21B C22B C23B . . . . 178.9(3) ?
C20B C21B C22B C27B . . . . 0.4(5) ?
C21B C22B C23B C24B . . . . -177.3(4) ?
C21B C22B C27B C26B . . . . 177.3(4) ?
C21B C22B C27B C28B . . . . -1.9(5) ?
C22B C23B C24B C25B . . . . -0.3(6) ?
C22B C27B C28B C19B . . . . 1.4(6) ?
C23B C22B C27B C26B . . . . -1.3(6) ?
C23B C22B C27B C28B . . . . 179.6(3) ?
C23B C24B C25B C26B . . . . -0.7(6) ?
C24B C25B C26B C27B . . . . 0.7(6) ?
C25B C26B C27B C22B . . . . 0.3(6) ?
C25B C26B C27B C28B . . . . 179.5(4) ?
C26B C27B C28B C19B . . . . -177.7(4) ?
C27B C22B C23B C24B . . . . 1.2(5) ?
C28B C19B C20B C21B . . . . -2.0(5) ?
C29B C30B C31B C32B . . . . -0.4(5) ?
C30B C29B C38B C37B . . . . -1.1(5) ?
C30B C31B C32B C33B . . . . 179.5(3) ?
C30B C31B C32B C37B . . . . -1.0(5) ?
C31B C32B C33B C34B . . . . 178.9(3) ?
C31B C32B C37B C36B . . . . -179.1(3) ?
C31B C32B C37B C38B . . . . 1.3(5) ?
C32B C33B C34B C35B . . . . 0.5(6) ?
C32B C37B C38B C29B . . . . -0.3(5) ?
C33B C32B C37B C36B . . . . 0.4(5) ?
C33B C32B C37B C38B . . . . -179.1(3) ?
C33B C34B C35B C36B . . . . -0.2(6) ?
C34B C35B C36B C37B . . . . -0.1(6) ?
C35B C36B C37B C32B . . . . -0.1(5) ?
C35B C36B C37B C38B . . . . 179.5(3) ?
C36B C37B C38B C29B . . . . -179.8(3) ?
C37B C32B C33B C34B . . . . -0.7(5) ?
C38B C29B C30B C31B . . . . 1.5(5) ?
C39B C5B C6B Fe1B . . . . -119.3(3) ?
C39B C5B C6B C7B . . . . 179.3(3) ?
C39B C5B C6B C45B . . . . 11.7(5) ?
C39B C40B C41B C42B . . . . 1.5(6) ?
C40B C39B C44B C43B . . . . 1.5(5) ?
C40B C41B C42B C43B . . . . -0.7(7) ?
C41B C42B C43B C44B . . . . 0.3(6) ?
C42B C43B C44B C39B . . . . -0.8(6) ?
C44B C39B C40B C41B . . . . -1.9(5) ?
C45B C6B C7B Fe1B . . . . -129.3(3) ?
C45B C6B C7B C8B . . . . 168.9(2) ?
C45B C6B C7B C51B . . . . -1.7(4) ?
C45B C46B C47B C48B . . . . 0.1(5) ?
C46B C45B C50B C49B . . . . 0.0(5) ?
C46B C47B C48B C49B . . . . -0.9(5) ?
C47B C48B C49B C50B . . . . 1.3(5) ?
C48B C49B C50B C45B . . . . -0.9(5) ?
C50B C45B C46B C47B . . . . 0.4(4) ?
C51B C7B C8B Fe1B . . . . -130.0(3) ?
C51B C7B C8B C4B . . . . 159.7(3) ?
C51B C7B C8B C57B . . . . -4.3(4) ?
C51B C52B C53B C54B . . . . 1.9(5) ?
C52B C51B C56B C55B . . . . -2.8(4) ?
C52B C53B C54B C55B . . . . -2.1(5) ?
C53B C54B C55B C56B . . . . -0.1(5) ?
C54B C55B C56B C51B . . . . 2.6(5) ?
C56B C51B C52B C53B . . . . 0.6(4) ?
C57B C58B C59B C60B . . . . -1.3(5) ?
C58B C57B C62B C61B . . . . -1.7(4) ?
C58B C59B C60B C61B . . . . -0.7(5) ?
C59B C60B C61B C62B . . . . 1.5(5) ?
C60B C61B C62B C57B . . . . -0.3(5) ?
C62B C57B C58B C59B . . . . 2.5(5) ?
C29C C38C C37C C36C . . . . 179(2) ?
C29C C38C C37C C32C . . . . 1(2) ?
C38C C29C C30C C31C . . . . 4(4) ?
C38C C37C C36C C35C . . . . -180(2) ?
C38C C37C C32C C33C . . . . -178(3) ?
C38C C37C C32C C31C . . . . -2(4) ?
C37C C36C C35C C34C . . . . 2(4) ?
C37C C32C C31C C30C . . . . 4(5) ?
C36C C37C C32C C33C . . . . 3(5) ?
C36C C37C C32C C31C . . . . 179(3) ?
C36C C35C C34C C33C . . . . -5(5) ?
C35C C34C C33C C32C . . . . 7(5) ?
C34C C33C C32C C37C . . . . -6(5) ?
C34C C33C C32C C31C . . . . 178(3) ?
C33C C32C C31C C30C . . . . -180(3) ?
C32C C37C C36C C35C . . . . -1(4) ?
C32C C31C C30C C29C . . . . -5(5) ?
C30C C29C C38C C37C . . . . -1(3) ?
C19C C20C C21C C22C . . . . -1(4) ?
C27C C22C C23C C24C . . . . 3(5) ?
C25C C24C C23C C22C . . . . -3(4) ?
C20C C19C C28C C27C . . . . -1(4) ?
C20C C21C C22C C27C . . . . 1(4) ?
C20C C21C C22C C23C . . . . -178(3) ?
C24C C25C C26C C27C . . . . 1(3) ?
C21C C22C C23C C24C . . . . -178(3) ?
C26C C27C C22C C21C . . . . 180(2) ?
C26C C27C C22C C23C . . . . -1(4) ?
C26C C27C C28C C19C . . . . 180(2) ?
C26C C25C C24C C23C . . . . 1(2) ?
C22C C27C C26C C25C . . . . -1(4) ?
C22C C27C C28C C19C . . . . 1(4) ?
C28C C19C C20C C21C . . . . 0(4) ?
C28C C27C C26C C25C . . . . 180(2) ?
C28C C27C C22C C21C . . . . -1(4) ?
C28C C27C C22C C23C . . . . 178(3) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7445 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.2555 -0.9951 0.0270 0.0244 0.0347 0.9981 -0.0643 -0.0276 -0.0424 -1.0030

_cod_database_fobs_code 2022785
