#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709884.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_7709884
loop_
_publ_author_name
'Velazquez-Garcia, Jose de Jesus'
'Basuroy, Krishnayan'
'Storozhuk, Darina'
'Wong, Joanne'
'Demeshko, Serhiy'
'Meyer, Franc'
'Henning, Robert'
'Techert, Simone'
_publ_section_title
;
 Metal-to-metal communication during the spin state transition of a [2
 × 2] Fe(ii) metallogrid at equilibrium and out-of-equilibrium
 conditions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04255F
_journal_year                    2022
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4)'
_chemical_formula_sum            'C92 H62 B4 F16 Fe2.09 N24'
_chemical_formula_weight         1967.34
_chemical_name_common
'[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)'
_chemical_name_systematic
'[Fe3(3,5-Bis{6(2,2'-dipyridyl)}H-pyrazole)2(3,5-Bis{6(2,2'-dipyridyl)}pyrazole)2](BF4)4(C2NH3)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.7330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5550(4)
_cell_length_b                   15.3500(4)
_cell_length_c                   26.2590(4)
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      1.473
_cell_volume                     8879.6(3)
_computing_cell_refinement       Precognition
_computing_data_collection       'Laue collect'
_computing_data_reduction        Epinorm
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelX
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.679
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type
'Standard Huber 515.2 kappa model (APS 14 ID Beamline)'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3100
_diffrn_reflns_av_unetI/netI     0.3618
_diffrn_reflns_Laue_measured_fraction_full 0.679
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121767
_diffrn_reflns_point_group_measured_fraction_full 0.679
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        22.948
_diffrn_reflns_theta_max         22.947
_diffrn_reflns_theta_min         1.766
_diffrn_source                   'undulator radiation'
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4001
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2426
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5090
_reflns_number_total             8336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           tr_2013_fe3_200k_-50ps
_cod_database_code               7709884
_shelx_shelxl_version_number     2018/3
_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   0.887
_shelx_estimated_absorpt_t_min   0.811
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11A),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C31(H31), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
  C53(H53), C61(H61), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
 C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82),
  C83(H83), C91(H91), C95(H95), C96(H96), C97(H97), C11A(H11B), C12A(H12A),
 C10B(H10B), C105(H105), C106(H106), C107(H107), C110(H110), C111(H111),
 C112(H112), C113(H113), C0AA(H0AA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50262(5) 0.17490(7) 0.26763(4) 0.0639(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48450(5) 0.59027(7) 0.23143(4) 0.0604(4) Uani 1 1 d . . . . .
N1 N 0.4955(3) 0.2475(4) 0.2055(2) 0.0626(16) Uani 1 1 d . . . . .
N2 N 0.4512(3) 0.2881(4) 0.1659(3) 0.0588(15) Uani 1 1 d . . . . .
H2 H 0.413683 0.293586 0.165011 0.071 Uiso 1 1 calc R . . . .
N3 N 0.5825(3) 0.1744(4) 0.2698(3) 0.0697(17) Uani 1 1 d . . . . .
N4 N 0.5382(3) 0.1011(4) 0.3306(3) 0.0723(17) Uani 1 1 d . . . . .
N5 N 0.3878(3) 0.4160(4) 0.0888(2) 0.0617(16) Uani 1 1 d . . . . .
N6 N 0.2939(3) 0.4956(4) 0.1036(3) 0.0757(18) Uani 1 1 d . . . . .
N11 N 0.3922(3) 0.4412(4) 0.1987(2) 0.0613(16) Uani 1 1 d . . . . .
H11 H 0.395313 0.425713 0.167554 0.074 Uiso 1 1 calc R . . . .
N12 N 0.4262(3) 0.5012(4) 0.2316(2) 0.0527(14) Uani 1 1 d . . . . .
N13 N 0.3253(3) 0.2859(4) 0.1566(3) 0.0685(18) Uani 1 1 d . . . . .
N14 N 0.3576(4) 0.1896(5) 0.0886(3) 0.092(2) Uani 1 1 d . . . . .
N15 N 0.4792(3) 0.6096(4) 0.3004(2) 0.0609(16) Uani 1 1 d . . . . .
N16 N 0.5403(3) 0.6874(4) 0.2550(3) 0.0667(16) Uani 1 1 d . . . . .
N21 N 0.5534(3) 0.5118(4) 0.2483(3) 0.0626(16) Uani 1 1 d . . . . .
N22 N 0.5919(3) 0.4715(4) 0.2918(2) 0.0622(15) Uani 1 1 d . . . . .
N23 N 0.4885(3) 0.5773(4) 0.1616(2) 0.0582(15) Uani 1 1 d . . . . .
N24 N 0.4178(3) 0.6632(4) 0.1903(2) 0.0631(16) Uani 1 1 d . . . . .
N25 N 0.6675(3) 0.3410(4) 0.3568(3) 0.0776(19) Uani 1 1 d . . . . .
N26 N 0.6328(5) 0.2583(6) 0.4289(4) 0.117(3) Uani 1 1 d . . . . .
N31 N 0.5409(3) 0.3303(4) 0.3438(3) 0.0618(16) Uani 1 1 d . . . . .
N32 N 0.5018(3) 0.2717(4) 0.3149(2) 0.0594(15) Uani 1 1 d . . . . .
N33 N 0.5898(3) 0.4858(5) 0.4011(2) 0.0731(17) Uani 1 1 d . . . . .
N35 N 0.4233(3) 0.1667(4) 0.2671(3) 0.0618(16) Uani 1 1 d . . . . .
N36 N 0.4749(3) 0.0775(4) 0.2186(3) 0.0704(17) Uani 1 1 d . . . . .
C1 C 0.5320(4) 0.3010(5) 0.1437(3) 0.071(2) Uani 1 1 d . . . . .
H1 H 0.558455 0.316138 0.124883 0.085 Uiso 1 1 calc R . . . .
C2 C 0.5468(4) 0.2557(5) 0.1930(3) 0.065(2) Uani 1 1 d . . . . .
C3 C 0.4712(4) 0.3188(5) 0.1284(3) 0.065(2) Uani 1 1 d . . . . .
C4 C 0.5983(4) 0.2146(5) 0.2312(4) 0.068(2) Uani 1 1 d . . . . .
C5 C 0.6552(5) 0.2132(5) 0.2294(3) 0.078(2) Uani 1 1 d . . . . .
H5 H 0.665187 0.244084 0.202387 0.094 Uiso 1 1 calc R . . . .
C6 C 0.6984(4) 0.1640(7) 0.2693(5) 0.101(3) Uani 1 1 d . . . . .
H6 H 0.738751 0.160728 0.269575 0.122 Uiso 1 1 calc R . . . .
C7 C 0.6830(4) 0.1203(6) 0.3083(4) 0.087(2) Uani 1 1 d . . . . .
H7 H 0.712283 0.085923 0.335002 0.105 Uiso 1 1 calc R . . . .
C8 C 0.6257(5) 0.1269(5) 0.3082(3) 0.076(2) Uani 1 1 d . . . . .
C9 C 0.5979(5) 0.0834(5) 0.3437(4) 0.083(3) Uani 1 1 d . . . . .
C10 C 0.6294(4) 0.0305(6) 0.3862(4) 0.093(3) Uani 1 1 d . . . . .
H10 H 0.671049 0.017951 0.393699 0.112 Uiso 1 1 calc R . . . .
C11 C 0.5996(6) -0.0040(6) 0.4178(4) 0.111(3) Uani 1 1 d . . . . .
H11A H 0.620888 -0.039697 0.448152 0.133 Uiso 1 1 calc R . . . .
C12 C 0.5397(6) 0.0127(6) 0.4060(4) 0.108(3) Uani 1 1 d . . . . .
H12 H 0.518563 -0.011790 0.427356 0.130 Uiso 1 1 calc R . . . .
C13 C 0.5099(4) 0.0663(5) 0.3618(3) 0.086(3) Uani 1 1 d . . . . .
H13 H 0.468073 0.078601 0.353619 0.103 Uiso 1 1 calc R . . . .
C14 C 0.4289(4) 0.3646(5) 0.0806(3) 0.066(2) Uani 1 1 d . . . . .
C15 C 0.4318(4) 0.3489(5) 0.0294(3) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.461782 0.311361 0.024960 0.085 Uiso 1 1 calc R . . . .
C16 C 0.3906(4) 0.3886(5) -0.0137(3) 0.072(2) Uani 1 1 d . . . . .
H16 H 0.391264 0.379397 -0.049279 0.087 Uiso 1 1 calc R . . . .
C17 C 0.3488(4) 0.4413(5) -0.0063(3) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.319980 0.469901 -0.036529 0.086 Uiso 1 1 calc R . . . .
C18 C 0.3476(4) 0.4540(5) 0.0455(3) 0.064(2) Uani 1 1 d . . . . .
C19 C 0.3013(4) 0.5087(5) 0.0558(3) 0.070(2) Uani 1 1 d . . . . .
C20 C 0.2654(4) 0.5658(5) 0.0186(3) 0.077(2) Uani 1 1 d . . . . .
H20 H 0.271487 0.575103 -0.014840 0.093 Uiso 1 1 calc R . . . .
C21 C 0.2205(4) 0.6099(5) 0.0297(4) 0.086(2) Uani 1 1 d . . . . .
H21 H 0.195278 0.650026 0.003988 0.104 Uiso 1 1 calc R . . . .
C22 C 0.2124(4) 0.5957(6) 0.0777(4) 0.090(3) Uani 1 1 d . . . . .
H22 H 0.181545 0.625557 0.086217 0.107 Uiso 1 1 calc R . . . .
C23 C 0.2491(4) 0.5380(6) 0.1130(4) 0.090(3) Uani 1 1 d . . . . .
H23 H 0.242817 0.527125 0.146213 0.108 Uiso 1 1 calc R . . . .
C31 C 0.3611(4) 0.4438(5) 0.2674(3) 0.065(2) Uani 1 1 d . . . . .
H31 H 0.340053 0.432156 0.291535 0.078 Uiso 1 1 calc R . . . .
C32 C 0.3523(3) 0.4069(5) 0.2188(3) 0.063(2) Uani 1 1 d . . . . .
C33 C 0.4072(3) 0.5019(5) 0.2740(3) 0.061(2) Uani 1 1 d . . . . .
C34 C 0.3095(4) 0.3394(6) 0.1890(3) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.2532(4) 0.3364(5) 0.1954(3) 0.079(2) Uani 1 1 d . . . . .
H35 H 0.243668 0.375761 0.219080 0.095 Uiso 1 1 calc R . . . .
C36 C 0.2125(4) 0.2757(6) 0.1667(4) 0.081(2) Uani 1 1 d . . . . .
H36 H 0.173698 0.271870 0.170003 0.097 Uiso 1 1 calc R . . . .
C37 C 0.2278(4) 0.2205(5) 0.1334(3) 0.080(2) Uani 1 1 d . . . . .
H37 H 0.199354 0.177988 0.113358 0.096 Uiso 1 1 calc R . . . .
C38 C 0.2846(4) 0.2249(5) 0.1278(3) 0.068(2) Uani 1 1 d . . . . .
C39 C 0.3046(5) 0.1712(5) 0.0920(3) 0.073(2) Uani 1 1 d . . . . .
C40 C 0.2668(5) 0.1096(6) 0.0594(4) 0.094(3) Uani 1 1 d . . . . .
H40 H 0.227571 0.099159 0.060714 0.113 Uiso 1 1 calc R . . . .
C41 C 0.2873(5) 0.0641(6) 0.0251(4) 0.102(3) Uani 1 1 d . . . . .
H41 H 0.262104 0.020559 0.002532 0.122 Uiso 1 1 calc R . . . .
C42 C 0.3430(6) 0.0789(6) 0.0222(4) 0.102(3) Uani 1 1 d . . . . .
H42 H 0.358176 0.045746 -0.000718 0.122 Uiso 1 1 calc R . . . .
C43 C 0.3753(5) 0.1439(7) 0.0541(4) 0.106(3) Uani 1 1 d . . . . .
H43 H 0.413506 0.157833 0.051601 0.128 Uiso 1 1 calc R . . . .
C44 C 0.4389(4) 0.5649(5) 0.3158(3) 0.063(2) Uani 1 1 d . . . . .
C45 C 0.4306(4) 0.5819(5) 0.3634(3) 0.070(2) Uani 1 1 d . . . . .
H45 H 0.402288 0.549581 0.374135 0.084 Uiso 1 1 calc R . . . .
C46 C 0.4647(4) 0.6476(6) 0.3958(3) 0.083(2) Uani 1 1 d . . . . .
H46 H 0.459821 0.661020 0.429308 0.099 Uiso 1 1 calc R . . . .
C47 C 0.5053(4) 0.6934(6) 0.3803(3) 0.079(2) Uani 1 1 d . . . . .
H47 H 0.529472 0.737679 0.402987 0.095 Uiso 1 1 calc R . . . .
C48 C 0.5105(4) 0.6743(5) 0.3313(3) 0.069(2) Uani 1 1 d . . . . .
C49 C 0.5483(4) 0.7174(5) 0.3053(4) 0.074(2) Uani 1 1 d . . . . .
C50 C 0.5885(5) 0.7845(6) 0.3284(4) 0.094(3) Uani 1 1 d . . . . .
H50 H 0.594073 0.804068 0.364148 0.112 Uiso 1 1 calc R . . . .
C51 C 0.6200(5) 0.8220(6) 0.2998(5) 0.112(3) Uani 1 1 d . . . . .
H51 H 0.647564 0.868173 0.315192 0.134 Uiso 1 1 calc R . . . .
C52 C 0.6113(5) 0.7924(6) 0.2486(4) 0.102(3) Uani 1 1 d . . . . .
H52 H 0.632820 0.818503 0.228071 0.122 Uiso 1 1 calc R . . . .
C53 C 0.5716(4) 0.7250(6) 0.2265(4) 0.082(2) Uani 1 1 d . . . . .
H53 H 0.566163 0.704723 0.190928 0.099 Uiso 1 1 calc R . . . .
C61 C 0.6244(4) 0.4464(5) 0.2247(3) 0.072(2) Uani 1 1 d . . . . .
H61 H 0.647951 0.426646 0.204087 0.087 Uiso 1 1 calc R . . . .
C62 C 0.5727(4) 0.4936(5) 0.2066(3) 0.063(2) Uani 1 1 d . . . . .
C63 C 0.6356(4) 0.4333(5) 0.2784(3) 0.072(2) Uani 1 1 d . . . . .
C64 C 0.5343(4) 0.5306(5) 0.1554(3) 0.063(2) Uani 1 1 d . . . . .
C65 C 0.5387(4) 0.5214(5) 0.1044(3) 0.069(2) Uani 1 1 d . . . . .
H65 H 0.569925 0.487554 0.099137 0.083 Uiso 1 1 calc R . . . .
C66 C 0.4964(4) 0.5626(5) 0.0623(4) 0.075(2) Uani 1 1 d . . . . .
H66 H 0.498542 0.557519 0.027022 0.091 Uiso 1 1 calc R . . . .
C67 C 0.4517(4) 0.6104(5) 0.0685(3) 0.069(2) Uani 1 1 d . . . . .
H67 H 0.422419 0.638320 0.038237 0.083 Uiso 1 1 calc R . . . .
C68 C 0.4494(4) 0.6180(5) 0.1203(3) 0.063(2) Uani 1 1 d . . . . .
C69 C 0.4060(4) 0.6688(5) 0.1361(4) 0.068(2) Uani 1 1 d . . . . .
C70 C 0.3594(5) 0.7157(6) 0.1022(4) 0.082(2) Uani 1 1 d . . . . .
H70 H 0.353385 0.718507 0.064524 0.099 Uiso 1 1 calc R . . . .
C71 C 0.3206(4) 0.7592(6) 0.1218(4) 0.094(3) Uani 1 1 d . . . . .
H71 H 0.287069 0.791095 0.098102 0.112 Uiso 1 1 calc R . . . .
C72 C 0.3320(5) 0.7551(5) 0.1774(4) 0.088(3) Uani 1 1 d . . . . .
H72 H 0.306478 0.784998 0.192561 0.105 Uiso 1 1 calc R . . . .
C73 C 0.3798(4) 0.7082(5) 0.2097(4) 0.075(2) Uani 1 1 d . . . . .
H73 H 0.387283 0.706625 0.247646 0.090 Uiso 1 1 calc R . . . .
C74 C 0.6826(4) 0.3840(6) 0.3193(4) 0.078(2) Uani 1 1 d . . . . .
C75 C 0.7409(5) 0.3827(6) 0.3178(4) 0.095(3) Uani 1 1 d . . . . .
H75 H 0.749743 0.410487 0.289146 0.114 Uiso 1 1 calc R . . . .
C76 C 0.7862(5) 0.3398(7) 0.3593(5) 0.111(3) Uani 1 1 d . . . . .
H76 H 0.827185 0.340647 0.361154 0.133 Uiso 1 1 calc R . . . .
C77 C 0.7699(5) 0.2968(6) 0.3969(4) 0.098(3) Uani 1 1 d . . . . .
H77 H 0.799895 0.264586 0.424354 0.117 Uiso 1 1 calc R . . . .
C78 C 0.7124(5) 0.2979(6) 0.3968(4) 0.084(3) Uani 1 1 d . . . . .
C79 C 0.6920(5) 0.2519(6) 0.4360(4) 0.087(3) Uani 1 1 d . . . . .
C80 C 0.7302(5) 0.2082(6) 0.4784(5) 0.095(3) Uani 1 1 d . . . . .
H80 H 0.772182 0.205386 0.483600 0.114 Uiso 1 1 calc R . . . .
C81 C 0.7087(6) 0.1679(6) 0.5140(4) 0.106(3) Uani 1 1 d . . . . .
H81 H 0.735761 0.135879 0.543702 0.127 Uiso 1 1 calc R . . . .
C82 C 0.6500(6) 0.1728(6) 0.5078(4) 0.103(3) Uani 1 1 d . . . . .
H82 H 0.634805 0.146307 0.533062 0.124 Uiso 1 1 calc R . . . .
C83 C 0.6133(6) 0.2165(8) 0.4643(5) 0.131(4) Uani 1 1 d . . . . .
H83 H 0.571075 0.217788 0.458299 0.157 Uiso 1 1 calc R . . . .
C91 C 0.4608(4) 0.3387(5) 0.3688(3) 0.064(2) Uani 1 1 d . . . . .
H91 H 0.433918 0.354758 0.386891 0.077 Uiso 1 1 calc R . . . .
C92 C 0.5168(4) 0.3705(5) 0.3760(3) 0.066(2) Uani 1 1 d . . . . .
C93 C 0.4527(4) 0.2781(5) 0.3291(3) 0.061(2) Uani 1 1 d . . . . .
C94 C 0.5525(4) 0.4371(5) 0.4165(3) 0.071(2) Uani 1 1 d . . . . .
C95 C 0.5463(4) 0.4414(6) 0.4660(4) 0.097(3) Uani 1 1 d . . . . .
H95 H 0.519705 0.403354 0.475416 0.116 Uiso 1 1 calc R . . . .
C96 C 0.5806(5) 0.5040(7) 0.5023(4) 0.103(3) Uani 1 1 d . . . . .
H96 H 0.576342 0.511571 0.536627 0.123 Uiso 1 1 calc R . . . .
C97 C 0.6200(4) 0.5538(6) 0.4883(3) 0.091(3) Uani 1 1 d . . . . .
H97 H 0.644918 0.595067 0.513283 0.110 Uiso 1 1 calc R . . . .
C98 C 0.6236(4) 0.5442(6) 0.4376(3) 0.078(2) Uani 1 1 d . . . . .
C99A C 0.6671(4) 0.5935(6) 0.4202(4) 0.086(2) Uani 1 1 d . . . . .
C11A C 0.7341(6) 0.7112(8) 0.4317(5) 0.144(5) Uani 1 1 d . . . . .
H11B H 0.752554 0.762335 0.450803 0.172 Uiso 1 1 calc R . . . .
C12A C 0.7486(5) 0.6847(8) 0.3900(5) 0.125(4) Uani 1 1 d . . . . .
H12A H 0.776740 0.715633 0.378311 0.150 Uiso 1 1 calc R . . . .
N34A N 0.6828(4) 0.5660(6) 0.3802(4) 0.124(3) Uani 1 1 d . . . . .
C10B C 0.6940(6) 0.6676(7) 0.4476(4) 0.114(3) Uani 1 1 d . . . . .
H10B H 0.684190 0.687813 0.477720 0.137 Uiso 1 1 calc R . . . .
C104 C 0.4054(4) 0.2176(5) 0.2999(3) 0.0617(19) Uani 1 1 d . . . . .
C105 C 0.3490(4) 0.2090(5) 0.3048(3) 0.077(2) Uani 1 1 d . . . . .
H105 H 0.337375 0.245812 0.328486 0.092 Uiso 1 1 calc R . . . .
C106 C 0.3110(4) 0.1465(6) 0.2750(4) 0.085(2) Uani 1 1 d . . . . .
H106 H 0.271761 0.140078 0.277148 0.102 Uiso 1 1 calc R . . . .
C107 C 0.3287(4) 0.0919(6) 0.2414(4) 0.084(3) Uani 1 1 d . . . . .
H107 H 0.302308 0.047719 0.220756 0.101 Uiso 1 1 calc R . . . .
C108 C 0.3852(4) 0.1030(5) 0.2385(3) 0.073(2) Uani 1 1 d . . . . .
C109 C 0.4171(5) 0.0542(5) 0.2083(3) 0.073(2) Uani 1 1 d . . . . .
C110 C 0.3895(5) -0.0104(6) 0.1731(4) 0.092(3) Uani 1 1 d . . . . .
H110 H 0.348379 -0.025526 0.166467 0.111 Uiso 1 1 calc R . . . .
C111 C 0.4227(6) -0.0532(6) 0.1475(4) 0.109(3) Uani 1 1 d . . . . .
H111 H 0.404536 -0.098900 0.122659 0.131 Uiso 1 1 calc R . . . .
C112 C 0.4818(5) -0.0307(7) 0.1572(4) 0.102(3) Uani 1 1 d . . . . .
H112 H 0.504981 -0.059950 0.139328 0.123 Uiso 1 1 calc R . . . .
C113 C 0.5065(4) 0.0351(6) 0.1935(3) 0.084(2) Uani 1 1 d . . . . .
H113 H 0.547640 0.050930 0.200992 0.101 Uiso 1 1 calc R . . . .
B1 B 0.5413(6) 0.8013(7) 0.0822(5) 0.088(3) Uani 1 1 d . . . . .
F11 F 0.4914(3) 0.7989(3) 0.0952(3) 0.135(2) Uani 1 1 d . . . . .
F12 F 0.5271(5) 0.7990(6) 0.0293(3) 0.245(6) Uani 1 1 d . . . . .
F13 F 0.5786(3) 0.7324(3) 0.1060(2) 0.1120(17) Uani 1 1 d . . . . .
F14 F 0.5702(3) 0.8759(4) 0.1041(3) 0.156(3) Uani 1 1 d . . . . .
B2 B 0.7905(6) 0.9134(9) 0.3688(5) 0.091(3) Uani 1 1 d . . . . .
F21 F 0.7484(2) 0.9128(3) 0.3917(2) 0.1085(17) Uani 1 1 d . . . . .
F22 F 0.8407(3) 0.8732(5) 0.3962(4) 0.204(4) Uani 1 1 d . . . . .
F23 F 0.7679(4) 0.8777(5) 0.3193(3) 0.202(4) Uani 1 1 d . . . . .
F24 F 0.8068(3) 0.9974(4) 0.3639(2) 0.1171(17) Uani 1 1 d . . . . .
B3 B 0.2149(5) 0.9290(7) 0.1322(4) 0.071(3) Uani 1 1 d . . . . .
F31 F 0.1675(3) 0.8773(4) 0.1177(2) 0.139(2) Uani 1 1 d . . . . .
F32 F 0.2513(2) 0.9133(3) 0.18408(19) 0.0939(14) Uani 1 1 d . . . . .
F33 F 0.2460(2) 0.9244(3) 0.09760(19) 0.0923(14) Uani 1 1 d . . . . .
F34 F 0.1941(3) 1.0136(4) 0.1313(2) 0.1174(18) Uani 1 1 d . . . . .
B0AA B 0.5538(6) 0.8035(9) 0.5147(5) 0.095(3) Uani 1 1 d . . . . .
F5 F 0.4990(5) 0.8481(7) 0.4801(4) 0.233(4) Uani 1 1 d . . . . .
F6 F 0.5270(4) 0.7299(4) 0.5110(2) 0.162(3) Uani 1 1 d . . . . .
F1 F 0.5706(3) 0.8402(4) 0.5613(2) 0.146(2) Uani 1 1 d . . . . .
F2 F 0.5860(3) 0.8142(4) 0.4830(2) 0.146(2) Uani 1 1 d . . . . .
C0AA C 0.7216(6) 0.6122(9) 0.3653(5) 0.151(5) Uani 1 1 d . . . . .
H0AA H 0.730811 0.592394 0.334845 0.181 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6095(6) 0.4108(9) 0.3606(5) 0.073(7) Uani 0.085(4) 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N4 160.3(3) . . ?
N1 Fe1 N32 94.6(2) . . ?
N3 Fe1 N1 79.2(3) . . ?
N3 Fe1 N4 81.1(3) . . ?
N3 Fe1 N32 102.9(3) . . ?
N3 Fe1 N35 175.7(3) . . ?
N3 Fe1 N36 96.7(3) . . ?
N4 Fe1 N32 90.0(2) . . ?
N35 Fe1 N1 104.1(3) . . ?
N35 Fe1 N4 95.5(3) . . ?
N35 Fe1 N32 79.7(3) . . ?
N35 Fe1 N36 80.9(3) . . ?
N36 Fe1 N1 88.6(3) . . ?
N36 Fe1 N4 93.4(3) . . ?
N36 Fe1 N32 160.5(3) . . ?
N12 Fe2 N21 95.6(2) . . ?
N15 Fe2 N12 79.7(3) . . ?
N15 Fe2 N16 80.8(3) . . ?
N15 Fe2 N21 102.3(3) . . ?
N15 Fe2 N24 97.4(3) . . ?
N16 Fe2 N12 160.5(3) . . ?
N16 Fe2 N21 89.2(3) . . ?
N23 Fe2 N12 102.0(2) . . ?
N23 Fe2 N15 176.9(3) . . ?
N23 Fe2 N16 97.5(3) . . ?
N23 Fe2 N21 80.2(3) . . ?
N23 Fe2 N24 80.0(3) . . ?
N24 Fe2 N12 88.5(2) . . ?
N24 Fe2 N16 93.4(2) . . ?
N24 Fe2 N21 160.2(3) . . ?
N2 N1 Fe1 137.4(5) . . ?
N2 N1 C2 106.4(6) . . ?
C2 N1 Fe1 115.8(6) . . ?
N1 N2 H2 124.4 . . ?
C3 N2 N1 111.2(6) . . ?
C3 N2 H2 124.4 . . ?
C4 N3 Fe1 121.4(6) . . ?
C4 N3 C8 118.0(7) . . ?
C8 N3 Fe1 120.4(6) . . ?
C9 N4 Fe1 115.6(6) . . ?
C13 N4 Fe1 126.8(6) . . ?
C13 N4 C9 117.7(7) . . ?
C14 N5 C18 117.6(6) . . ?
C23 N6 C19 118.1(7) . . ?
N12 N11 H11 124.3 . . ?
N12 N11 C32 111.5(6) . . ?
C32 N11 H11 124.3 . . ?
N11 N12 Fe2 139.2(5) . . ?
N11 N12 C33 104.1(5) . . ?
C33 N12 Fe2 116.2(5) . . ?
C34 N13 C38 118.7(7) . . ?
C39 N14 C43 118.0(8) . . ?
C44 N15 Fe2 120.2(5) . . ?
C48 N15 Fe2 119.6(5) . . ?
C48 N15 C44 119.8(6) . . ?
C49 N16 Fe2 114.8(5) . . ?
C49 N16 C53 118.8(7) . . ?
C53 N16 Fe2 126.4(6) . . ?
N22 N21 Fe2 138.0(5) . . ?
N22 N21 C62 106.1(5) . . ?
C62 N21 Fe2 115.8(6) . . ?
N21 N22 C63 109.3(6) . . ?
N21 N22 Fe3 151.2(6) . . ?
C63 N22 Fe3 96.0(7) . . ?
C64 N23 Fe2 119.5(5) . . ?
C68 N23 Fe2 119.7(5) . . ?
C68 N23 C64 120.7(6) . . ?
C69 N24 Fe2 116.8(6) . . ?
C69 N24 C73 116.3(7) . . ?
C73 N24 Fe2 126.9(6) . . ?
C74 N25 C78 118.1(8) . . ?
C74 N25 Fe3 99.0(7) . . ?
C78 N25 Fe3 130.7(7) . . ?
C83 N26 C79 117.6(9) . . ?
N32 N31 C92 108.3(6) . . ?
N32 N31 Fe3 156.0(6) . . ?
C92 N31 Fe3 93.9(6) . . ?
N31 N32 Fe1 136.7(6) . . ?
N31 N32 C93 106.6(6) . . ?
C93 N32 Fe1 116.1(6) . . ?
C94 N33 C98 116.6(7) . . ?
C94 N33 Fe3 99.4(7) . . ?
C98 N33 Fe3 131.2(8) . . ?
C104 N35 Fe1 119.9(6) . . ?
C104 N35 C108 118.6(7) . . ?
C108 N35 Fe1 121.1(6) . . ?
C109 N36 Fe1 114.9(6) . . ?
C113 N36 Fe1 126.5(6) . . ?
C113 N36 C109 118.6(7) . . ?
C2 C1 H1 127.4 . . ?
C3 C1 H1 127.4 . . ?
C3 C1 C2 105.1(7) . . ?
N1 C2 C1 108.5(7) . . ?
N1 C2 C4 113.4(7) . . ?
C1 C2 C4 138.0(8) . . ?
N2 C3 C1 108.7(7) . . ?
N2 C3 C14 119.6(8) . . ?
C1 C3 C14 131.7(8) . . ?
N3 C4 C2 109.9(7) . . ?
N3 C4 C5 123.9(8) . . ?
C5 C4 C2 126.2(9) . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.7(8) . . ?
C6 C5 H5 121.7 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(8) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(9) . . ?
C8 C7 H7 120.4 . . ?
N3 C8 C9 109.1(8) . . ?
C7 C8 N3 121.7(8) . . ?
C7 C8 C9 129.1(9) . . ?
N4 C9 C8 113.8(8) . . ?
N4 C9 C10 122.8(9) . . ?
C10 C9 C8 123.4(10) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(10) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 C10 120.1(10) . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(10) . . ?
C13 C12 H12 120.7 . . ?
N4 C13 C12 122.2(9) . . ?
N4 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N5 C14 C3 117.3(6) . . ?
N5 C14 C15 123.2(7) . . ?
C15 C14 C3 119.4(8) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.8(7) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(8) . . ?
C18 C17 H17 120.0 . . ?
N5 C18 C17 121.5(7) . . ?
N5 C18 C19 116.2(7) . . ?
C17 C18 C19 122.2(8) . . ?
N6 C19 C18 115.7(7) . . ?
N6 C19 C20 121.0(8) . . ?
C20 C19 C18 123.1(8) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(8) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(8) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(8) . . ?
C23 C22 H22 120.8 . . ?
N6 C23 C22 123.3(8) . . ?
N6 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C32 C31 H31 127.9 . . ?
C32 C31 C33 104.2(6) . . ?
C33 C31 H31 127.9 . . ?
N11 C32 C31 108.4(7) . . ?
N11 C32 C34 121.1(7) . . ?
C31 C32 C34 130.6(8) . . ?
N12 C33 C31 111.8(6) . . ?
N12 C33 C44 113.5(7) . . ?
C31 C33 C44 134.6(7) . . ?
N13 C34 C32 118.9(7) . . ?
N13 C34 C35 123.5(8) . . ?
C35 C34 C32 117.6(8) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 C34 118.1(8) . . ?
C36 C35 H35 121.0 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.3(8) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(8) . . ?
C38 C37 H37 119.3 . . ?
N13 C38 C37 119.1(8) . . ?
N13 C38 C39 115.3(8) . . ?
C37 C38 C39 125.7(8) . . ?
N14 C39 C38 117.1(8) . . ?
N14 C39 C40 121.9(8) . . ?
C40 C39 C38 120.6(9) . . ?
C39 C40 H40 121.2 . . ?
C41 C40 C39 117.6(9) . . ?
C41 C40 H40 121.2 . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(9) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 122.2 . . ?
C43 C42 C41 115.6(9) . . ?
C43 C42 H42 122.2 . . ?
N14 C43 C42 124.8(9) . . ?
N14 C43 H43 117.6 . . ?
C42 C43 H43 117.6 . . ?
N15 C44 C33 110.0(6) . . ?
N15 C44 C45 121.7(7) . . ?
C45 C44 C33 128.3(7) . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.8(7) . . ?
C46 C45 H45 121.1 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(7) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.7 . . ?
C46 C47 C48 118.5(7) . . ?
C48 C47 H47 120.7 . . ?
N15 C48 C47 121.3(7) . . ?
N15 C48 C49 110.6(7) . . ?
C47 C48 C49 128.1(8) . . ?
N16 C49 C48 114.0(7) . . ?
N16 C49 C50 121.3(8) . . ?
C50 C49 C48 124.7(9) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(8) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 118.9(9) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.5(8) . . ?
C53 C52 H52 119.8 . . ?
N16 C53 C52 120.7(8) . . ?
N16 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C62 C61 H61 127.3 . . ?
C62 C61 C63 105.3(7) . . ?
C63 C61 H61 127.3 . . ?
N21 C62 C64 113.1(7) . . ?
C61 C62 N21 110.2(7) . . ?
C61 C62 C64 136.7(7) . . ?
N22 C63 C61 109.0(7) . . ?
N22 C63 C74 119.4(8) . . ?
N22 C63 Fe3 51.4(5) . . ?
C61 C63 C74 131.5(9) . . ?
C61 C63 Fe3 156.0(7) . . ?
C74 C63 Fe3 69.0(6) . . ?
N23 C64 C62 111.0(6) . . ?
N23 C64 C65 120.4(7) . . ?
C65 C64 C62 128.5(8) . . ?
C64 C65 H65 121.5 . . ?
C66 C65 C64 117.1(7) . . ?
C66 C65 H65 121.5 . . ?
C65 C66 H66 118.6 . . ?
C67 C66 C65 122.7(8) . . ?
C67 C66 H66 118.6 . . ?
C66 C67 H67 121.0 . . ?
C66 C67 C68 118.1(7) . . ?
C68 C67 H67 121.0 . . ?
N23 C68 C67 120.9(7) . . ?
N23 C68 C69 112.2(7) . . ?
C67 C68 C69 126.8(8) . . ?
N24 C69 C68 111.3(7) . . ?
C70 C69 N24 122.8(8) . . ?
C70 C69 C68 125.9(8) . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.6(8) . . ?
C71 C70 H70 119.7 . . ?
C70 C71 H71 121.1 . . ?
C70 C71 C72 117.7(8) . . ?
C72 C71 H71 121.1 . . ?
C71 C72 H72 120.3 . . ?
C73 C72 C71 119.5(8) . . ?
C73 C72 H72 120.3 . . ?
N24 C73 H73 118.4 . . ?
C72 C73 N24 123.1(8) . . ?
C72 C73 H73 118.4 . . ?
N25 C74 C63 118.1(8) . . ?
N25 C74 C75 122.6(9) . . ?
N25 C74 Fe3 47.3(5) . . ?
C63 C74 Fe3 76.1(6) . . ?
C75 C74 C63 119.3(9) . . ?
C75 C74 Fe3 154.3(7) . . ?
C74 C75 H75 120.8 . . ?
C74 C75 C76 118.4(9) . . ?
C76 C75 H75 120.8 . . ?
C75 C76 H76 121.1 . . ?
C77 C76 C75 117.8(10) . . ?
C77 C76 H76 121.1 . . ?
C76 C77 H77 118.8 . . ?
C76 C77 C78 122.4(10) . . ?
C78 C77 H77 118.8 . . ?
N25 C78 C79 114.7(9) . . ?
C77 C78 N25 120.5(10) . . ?
C77 C78 C79 124.8(10) . . ?
N26 C79 C78 116.8(9) . . ?
C80 C79 N26 120.7(10) . . ?
C80 C79 C78 122.4(11) . . ?
C79 C80 H80 120.1 . . ?
C79 C80 C81 119.8(10) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.7(10) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 121.3 . . ?
C81 C82 C83 117.4(10) . . ?
C83 C82 H82 121.3 . . ?
N26 C83 C82 123.7(11) . . ?
N26 C83 H83 118.2 . . ?
C82 C83 H83 118.2 . . ?
C92 C91 H91 128.7 . . ?
C92 C91 C93 102.7(7) . . ?
C93 C91 H91 128.7 . . ?
N31 C92 C91 111.0(7) . . ?
N31 C92 C94 120.7(8) . . ?
N31 C92 Fe3 53.2(5) . . ?
C91 C92 C94 128.2(8) . . ?
C91 C92 Fe3 162.3(7) . . ?
C94 C92 Fe3 68.6(5) . . ?
N32 C93 C91 111.4(7) . . ?
N32 C93 C104 112.5(7) . . ?
C91 C93 C104 136.1(8) . . ?
N33 C94 C92 115.7(7) . . ?
N33 C94 C95 125.0(8) . . ?
N33 C94 Fe3 46.9(5) . . ?
C92 C94 Fe3 74.9(6) . . ?
C95 C94 C92 119.2(8) . . ?
C95 C94 Fe3 152.2(7) . . ?
C94 C95 H95 121.5 . . ?
C94 C95 C96 117.0(8) . . ?
C96 C95 H95 121.5 . . ?
C95 C96 H96 120.2 . . ?
C97 C96 C95 119.6(8) . . ?
C97 C96 H96 120.2 . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119.2(9) . . ?
C98 C97 H97 120.4 . . ?
N33 C98 C97 122.5(8) . . ?
N33 C98 C99A 115.0(8) . . ?
C97 C98 C99A 122.4(9) . . ?
N34A C99A C98 120.9(9) . . ?
N34A C99A C10B 118.8(9) . . ?
C10B C99A C98 120.3(9) . . ?
C12A C11A H11B 119.2 . . ?
C12A C11A C10B 121.5(10) . . ?
C10B C11A H11B 119.2 . . ?
C11A C12A H12A 121.9 . . ?
C11A C12A C0AA 116.2(10) . . ?
C0AA C12A H12A 121.9 . . ?
C99A N34A C0AA 119.3(8) . . ?
C99A C10B H10B 120.2 . . ?
C11A C10B C99A 119.6(9) . . ?
C11A C10B H10B 120.2 . . ?
N35 C104 C93 111.1(7) . . ?
N35 C104 C105 122.4(7) . . ?
C105 C104 C93 126.5(8) . . ?
C104 C105 H105 120.9 . . ?
C106 C105 C104 118.2(8) . . ?
C106 C105 H105 120.9 . . ?
C105 C106 H106 119.7 . . ?
C105 C106 C107 120.6(8) . . ?
C107 C106 H106 119.7 . . ?
C106 C107 H107 120.7 . . ?
C108 C107 C106 118.6(8) . . ?
C108 C107 H107 120.7 . . ?
N35 C108 C107 121.6(7) . . ?
N35 C108 C109 107.4(8) . . ?
C107 C108 C109 131.0(9) . . ?
N36 C109 C108 115.5(8) . . ?
N36 C109 C110 122.8(8) . . ?
C110 C109 C108 121.7(10) . . ?
C109 C110 H110 121.1 . . ?
C109 C110 C111 117.9(9) . . ?
C111 C110 H110 121.1 . . ?
C110 C111 H111 119.7 . . ?
C112 C111 C110 120.6(9) . . ?
C112 C111 H111 119.7 . . ?
C111 C112 H112 121.0 . . ?
C111 C112 C113 118.0(9) . . ?
C113 C112 H112 121.0 . . ?
N36 C113 C112 122.2(9) . . ?
N36 C113 H113 118.9 . . ?
C112 C113 H113 118.9 . . ?
F11 B1 F13 110.0(9) . . ?
F11 B1 F14 105.8(8) . . ?
F12 B1 F11 110.7(11) . . ?
F12 B1 F13 110.0(9) . . ?
F12 B1 F14 112.0(10) . . ?
F14 B1 F13 108.2(10) . . ?
F21 B2 F23 109.4(9) . . ?
F21 B2 F24 109.2(10) . . ?
F22 B2 F21 115.1(10) . . ?
F22 B2 F23 108.3(11) . . ?
F22 B2 F24 105.7(9) . . ?
F23 B2 F24 108.9(10) . . ?
F31 B3 F32 110.9(7) . . ?
F31 B3 F33 112.4(8) . . ?
F31 B3 F34 107.7(9) . . ?
F32 B3 F33 111.4(8) . . ?
F32 B3 F34 106.3(8) . . ?
F33 B3 F34 108.0(7) . . ?
F6 B0AA F5 93.6(10) . . ?
F6 B0AA F2 116.0(10) . . ?
F1 B0AA F5 107.2(11) . . ?
F1 B0AA F6 116.1(10) . . ?
F1 B0AA F2 119.9(10) . . ?
F2 B0AA F5 97.3(10) . . ?
C12A C0AA H0AA 117.7 . . ?
N34A C0AA C12A 124.5(10) . . ?
N34A C0AA H0AA 117.7 . . ?
N22 Fe3 N31 101.9(6) . . ?
N25 Fe3 N22 98.8(6) . . ?
N25 Fe3 N31 101.4(7) . . ?
N33 Fe3 N22 103.7(7) . . ?
N33 Fe3 N25 144.5(9) . . ?
N33 Fe3 N31 100.3(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.933(6) . ?
Fe1 N3 1.862(6) . ?
Fe1 N4 1.935(7) . ?
Fe1 N32 1.940(6) . ?
Fe1 N35 1.867(6) . ?
Fe1 N36 1.930(7) . ?
Fe2 N12 1.938(6) . ?
Fe2 N15 1.884(5) . ?
Fe2 N16 1.938(6) . ?
Fe2 N21 1.942(6) . ?
Fe2 N23 1.879(6) . ?
Fe2 N24 1.919(6) . ?
N1 N2 1.337(8) . ?
N1 C2 1.365(9) . ?
N2 H2 0.8800 . ?
N2 C3 1.321(8) . ?
N3 C4 1.346(9) . ?
N3 C8 1.363(10) . ?
N4 C9 1.351(10) . ?
N4 C13 1.336(10) . ?
N5 C14 1.324(9) . ?
N5 C18 1.329(9) . ?
N6 C19 1.342(9) . ?
N6 C23 1.336(10) . ?
N11 H11 0.8800 . ?
N11 N12 1.322(7) . ?
N11 C32 1.336(8) . ?
N12 C33 1.341(8) . ?
N13 C34 1.327(9) . ?
N13 C38 1.361(9) . ?
N14 C39 1.315(10) . ?
N14 C43 1.323(11) . ?
N15 C44 1.344(8) . ?
N15 C48 1.328(9) . ?
N16 C49 1.349(9) . ?
N16 C53 1.351(10) . ?
N21 N22 1.333(8) . ?
N21 C62 1.355(8) . ?
N22 C63 1.336(9) . ?
N22 Fe3 1.941(13) . ?
N23 C64 1.352(9) . ?
N23 C68 1.308(9) . ?
N24 C69 1.353(9) . ?
N24 C73 1.364(9) . ?
N25 C74 1.333(10) . ?
N25 C78 1.369(10) . ?
N25 Fe3 1.768(15) . ?
N26 C79 1.345(11) . ?
N26 C83 1.336(12) . ?
N31 N32 1.319(8) . ?
N31 C92 1.327(9) . ?
N31 Fe3 1.955(15) . ?
N32 C93 1.339(9) . ?
N33 C94 1.323(9) . ?
N33 C98 1.347(10) . ?
N33 Fe3 1.738(14) . ?
N35 C104 1.336(9) . ?
N35 C108 1.359(9) . ?
N36 C109 1.339(10) . ?
N36 C113 1.325(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(11) . ?
C1 C3 1.372(10) . ?
C2 C4 1.419(11) . ?
C3 C14 1.474(11) . ?
C4 C5 1.359(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.353(11) . ?
C8 C9 1.475(12) . ?
C9 C10 1.368(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(13) . ?
C11 H11A 0.9500 . ?
C11 C12 1.356(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.348(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.342(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(10) . ?
C18 C19 1.477(10) . ?
C19 C20 1.360(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.358(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.351(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.343(10) . ?
C31 C33 1.369(9) . ?
C32 C34 1.464(10) . ?
C33 C44 1.453(10) . ?
C34 C35 1.393(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.359(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.355(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(11) . ?
C38 C39 1.448(11) . ?
C39 C40 1.372(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.356(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.359(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.350(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.359(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.360(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.365(10) . ?
C48 C49 1.459(11) . ?
C49 C50 1.385(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.355(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.364(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.351(10) . ?
C61 C63 1.356(10) . ?
C62 C64 1.445(10) . ?
C63 C74 1.453(12) . ?
C63 Fe3 2.468(15) . ?
C64 C65 1.387(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.354(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.339(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(10) . ?
C68 C69 1.457(11) . ?
C69 C70 1.352(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.369(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.352(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.388(11) . ?
C74 Fe3 2.374(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.391(13) . ?
C76 H76 0.9500 . ?
C76 C77 1.350(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.354(12) . ?
C78 C79 1.462(13) . ?
C79 C80 1.337(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.361(13) . ?
C81 H81 0.9500 . ?
C81 C82 1.336(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.343(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.355(10) . ?
C91 C93 1.357(10) . ?
C92 C94 1.500(11) . ?
C92 Fe3 2.436(16) . ?
C93 C104 1.446(10) . ?
C94 C95 1.360(11) . ?
C94 Fe3 2.350(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.393(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.350(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.373(11) . ?
C98 C99A 1.470(12) . ?
C99A N34A 1.301(10) . ?
C99A C10B 1.376(12) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.321(13) . ?
C11A C10B 1.340(13) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.331(13) . ?
N34A C0AA 1.320(12) . ?
C10B H10B 0.9500 . ?
C104 C105 1.386(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.357(11) . ?
C106 H106 0.9500 . ?
C106 C107 1.384(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.369(11) . ?
C108 C109 1.475(11) . ?
C109 C110 1.355(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.367(12) . ?
C111 H111 0.9500 . ?
C111 C112 1.367(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.370(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.334(12) . ?
B1 F12 1.309(12) . ?
B1 F13 1.376(12) . ?
B1 F14 1.353(12) . ?
B2 F21 1.331(12) . ?
B2 F22 1.300(14) . ?
B2 F23 1.337(12) . ?
B2 F24 1.364(12) . ?
B3 F31 1.311(10) . ?
B3 F32 1.351(10) . ?
B3 F33 1.356(10) . ?
B3 F34 1.385(10) . ?
B0AA F5 1.459(14) . ?
B0AA F6 1.281(12) . ?
B0AA F1 1.275(12) . ?
B0AA F2 1.320(12) . ?
C0AA H0AA 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -170.2(5) . . . . ?
Fe1 N1 C2 C1 172.9(5) . . . . ?
Fe1 N1 C2 C4 -5.0(8) . . . . ?
Fe1 N3 C4 C2 1.6(8) . . . . ?
Fe1 N3 C4 C5 -177.1(6) . . . . ?
Fe1 N3 C8 C7 175.2(6) . . . . ?
Fe1 N3 C8 C9 -1.1(8) . . . . ?
Fe1 N4 C9 C8 2.2(8) . . . . ?
Fe1 N4 C9 C10 -178.3(6) . . . . ?
Fe1 N4 C13 C12 179.0(6) . . . . ?
Fe1 N32 C93 C91 170.1(5) . . . . ?
Fe1 N32 C93 C104 -8.2(7) . . . . ?
Fe1 N35 C104 C93 4.2(8) . . . . ?
Fe1 N35 C104 C105 -174.0(5) . . . . ?
Fe1 N35 C108 C107 174.5(6) . . . . ?
Fe1 N35 C108 C109 -4.5(8) . . . . ?
Fe1 N36 C109 C108 -3.4(8) . . . . ?
Fe1 N36 C109 C110 177.2(6) . . . . ?
Fe1 N36 C113 C112 -176.7(7) . . . . ?
Fe2 N12 C33 C31 172.7(5) . . . . ?
Fe2 N12 C33 C44 -6.0(8) . . . . ?
Fe2 N15 C44 C33 3.4(8) . . . . ?
Fe2 N15 C44 C45 -174.9(6) . . . . ?
Fe2 N15 C48 C47 176.4(6) . . . . ?
Fe2 N15 C48 C49 -3.6(8) . . . . ?
Fe2 N16 C49 C48 -3.5(9) . . . . ?
Fe2 N16 C49 C50 177.6(6) . . . . ?
Fe2 N16 C53 C52 -178.2(7) . . . . ?
Fe2 N21 N22 C63 -172.2(5) . . . . ?
Fe2 N21 N22 Fe3 37.6(16) . . . . ?
Fe2 N21 C62 C61 173.4(5) . . . . ?
Fe2 N21 C62 C64 -5.3(8) . . . . ?
Fe2 N23 C64 C62 2.7(8) . . . . ?
Fe2 N23 C64 C65 -179.0(5) . . . . ?
Fe2 N23 C68 C67 179.2(5) . . . . ?
Fe2 N23 C68 C69 -0.8(8) . . . . ?
Fe2 N24 C69 C68 -1.6(7) . . . . ?
Fe2 N24 C69 C70 178.0(6) . . . . ?
Fe2 N24 C73 C72 -176.9(6) . . . . ?
N1 Fe1 N3 C4 -3.4(5) . . . . ?
N1 Fe1 N3 C8 -177.9(6) . . . . ?
N1 Fe1 N35 C104 -99.0(5) . . . . ?
N1 Fe1 N35 C108 88.6(5) . . . . ?
N1 N2 C3 C1 -1.9(8) . . . . ?
N1 N2 C3 C14 178.9(6) . . . . ?
N1 C2 C4 N3 2.3(9) . . . . ?
N1 C2 C4 C5 -179.1(7) . . . . ?
N2 N1 C2 C1 -1.3(7) . . . . ?
N2 N1 C2 C4 -179.2(6) . . . . ?
N2 C3 C14 N5 38.1(10) . . . . ?
N2 C3 C14 C15 -138.7(7) . . . . ?
N3 C4 C5 C6 2.4(12) . . . . ?
N3 C8 C9 N4 -0.8(9) . . . . ?
N3 C8 C9 C10 179.7(7) . . . . ?
N4 Fe1 N3 C4 176.3(6) . . . . ?
N4 Fe1 N3 C8 1.8(5) . . . . ?
N4 Fe1 N35 C104 82.2(5) . . . . ?
N4 Fe1 N35 C108 -90.2(5) . . . . ?
N4 C9 C10 C11 -1.9(13) . . . . ?
N5 C14 C15 C16 0.3(11) . . . . ?
N5 C18 C19 N6 -17.8(9) . . . . ?
N5 C18 C19 C20 165.7(7) . . . . ?
N6 C19 C20 C21 -0.9(11) . . . . ?
N11 N12 C33 C31 -0.9(8) . . . . ?
N11 N12 C33 C44 -179.6(5) . . . . ?
N11 C32 C34 N13 29.4(10) . . . . ?
N11 C32 C34 C35 -149.1(7) . . . . ?
N12 Fe2 N15 C44 -5.3(5) . . . . ?
N12 Fe2 N15 C48 -177.8(6) . . . . ?
N12 Fe2 N23 C64 -98.1(5) . . . . ?
N12 Fe2 N23 C68 86.2(5) . . . . ?
N12 N11 C32 C31 -1.6(8) . . . . ?
N12 N11 C32 C34 179.6(6) . . . . ?
N12 C33 C44 N15 1.8(8) . . . . ?
N12 C33 C44 C45 180.0(7) . . . . ?
N13 C34 C35 C36 -0.2(11) . . . . ?
N13 C38 C39 N14 -3.8(10) . . . . ?
N13 C38 C39 C40 -177.7(7) . . . . ?
N14 C39 C40 C41 3.7(13) . . . . ?
N15 C44 C45 C46 0.6(11) . . . . ?
N15 C48 C49 N16 4.5(10) . . . . ?
N15 C48 C49 C50 -176.6(8) . . . . ?
N16 Fe2 N15 C44 174.0(6) . . . . ?
N16 Fe2 N15 C48 1.5(5) . . . . ?
N16 Fe2 N23 C64 83.5(5) . . . . ?
N16 Fe2 N23 C68 -92.2(5) . . . . ?
N16 C49 C50 C51 1.1(14) . . . . ?
N21 Fe2 N15 C44 -98.8(5) . . . . ?
N21 Fe2 N15 C48 88.7(5) . . . . ?
N21 Fe2 N23 C64 -4.4(5) . . . . ?
N21 Fe2 N23 C68 179.9(5) . . . . ?
N21 N22 C63 C61 -2.1(8) . . . . ?
N21 N22 C63 C74 -179.1(6) . . . . ?
N21 N22 C63 Fe3 -166.0(7) . . . . ?
N21 C62 C64 N23 1.8(8) . . . . ?
N21 C62 C64 C65 -176.4(7) . . . . ?
N22 N21 C62 C61 -3.2(8) . . . . ?
N22 N21 C62 C64 178.1(6) . . . . ?
N22 C63 C74 N25 33.6(10) . . . . ?
N22 C63 C74 C75 -146.9(7) . . . . ?
N22 C63 C74 Fe3 10.9(7) . . . . ?
N23 C64 C65 C66 1.6(10) . . . . ?
N23 C68 C69 N24 1.5(8) . . . . ?
N23 C68 C69 C70 -178.1(7) . . . . ?
N24 Fe2 N15 C44 81.8(5) . . . . ?
N24 Fe2 N15 C48 -90.7(5) . . . . ?
N24 Fe2 N23 C64 175.6(5) . . . . ?
N24 Fe2 N23 C68 -0.1(5) . . . . ?
N24 C69 C70 C71 -1.2(12) . . . . ?
N25 C74 C75 C76 -4.5(12) . . . . ?
N25 C78 C79 N26 -1.1(11) . . . . ?
N25 C78 C79 C80 -178.4(8) . . . . ?
N26 C79 C80 C81 1.7(14) . . . . ?
N31 N32 C93 C91 -2.3(7) . . . . ?
N31 N32 C93 C104 179.3(5) . . . . ?
N31 C92 C94 N33 34.8(10) . . . . ?
N31 C92 C94 C95 -142.8(8) . . . . ?
N31 C92 C94 Fe3 11.2(7) . . . . ?
N32 Fe1 N3 C4 -95.7(6) . . . . ?
N32 Fe1 N3 C8 89.8(6) . . . . ?
N32 Fe1 N35 C104 -6.8(5) . . . . ?
N32 Fe1 N35 C108 -179.2(5) . . . . ?
N32 N31 C92 C91 -0.1(8) . . . . ?
N32 N31 C92 C94 176.0(6) . . . . ?
N32 N31 C92 Fe3 -171.0(7) . . . . ?
N32 C93 C104 N35 2.7(8) . . . . ?
N32 C93 C104 C105 -179.1(6) . . . . ?
N33 C94 C95 C96 2.3(13) . . . . ?
N33 C98 C99A N34A -17.7(12) . . . . ?
N33 C98 C99A C10B 165.2(8) . . . . ?
N35 C104 C105 C106 -0.2(11) . . . . ?
N35 C108 C109 N36 4.9(9) . . . . ?
N35 C108 C109 C110 -175.7(7) . . . . ?
N36 Fe1 N3 C4 83.9(6) . . . . ?
N36 Fe1 N3 C8 -90.6(6) . . . . ?
N36 Fe1 N35 C104 174.8(5) . . . . ?
N36 Fe1 N35 C108 2.4(5) . . . . ?
N36 C109 C110 C111 0.3(13) . . . . ?
C1 C2 C4 N3 -174.7(8) . . . . ?
C1 C2 C4 C5 4.0(15) . . . . ?
C1 C3 C14 N5 -140.8(8) . . . . ?
C1 C3 C14 C15 42.4(11) . . . . ?
C2 N1 N2 C3 2.0(7) . . . . ?
C2 C1 C3 N2 1.0(8) . . . . ?
C2 C1 C3 C14 180.0(7) . . . . ?
C2 C4 C5 C6 -176.0(8) . . . . ?
C3 C1 C2 N1 0.2(8) . . . . ?
C3 C1 C2 C4 177.2(9) . . . . ?
C3 C14 C15 C16 176.9(7) . . . . ?
C4 N3 C8 C7 0.5(11) . . . . ?
C4 N3 C8 C9 -175.8(6) . . . . ?
C4 C5 C6 C7 -0.5(12) . . . . ?
C5 C6 C7 C8 -1.3(13) . . . . ?
C6 C7 C8 N3 1.3(12) . . . . ?
C6 C7 C8 C9 176.8(8) . . . . ?
C7 C8 C9 N4 -176.7(8) . . . . ?
C7 C8 C9 C10 3.9(13) . . . . ?
C8 N3 C4 C2 176.2(6) . . . . ?
C8 N3 C4 C5 -2.4(11) . . . . ?
C8 C9 C10 C11 177.6(8) . . . . ?
C9 N4 C13 C12 -0.8(12) . . . . ?
C9 C10 C11 C12 1.6(15) . . . . ?
C10 C11 C12 C13 -1.0(15) . . . . ?
C11 C12 C13 N4 0.6(14) . . . . ?
C13 N4 C9 C8 -178.0(7) . . . . ?
C13 N4 C9 C10 1.5(11) . . . . ?
C14 N5 C18 C17 -0.7(10) . . . . ?
C14 N5 C18 C19 178.1(6) . . . . ?
C14 C15 C16 C17 0.0(11) . . . . ?
C15 C16 C17 C18 -0.6(11) . . . . ?
C16 C17 C18 N5 1.0(11) . . . . ?
C16 C17 C18 C19 -177.8(7) . . . . ?
C17 C18 C19 N6 161.1(7) . . . . ?
C17 C18 C19 C20 -15.4(11) . . . . ?
C18 N5 C14 C3 -176.7(6) . . . . ?
C18 N5 C14 C15 0.1(10) . . . . ?
C18 C19 C20 C21 175.4(7) . . . . ?
C19 N6 C23 C22 -2.4(13) . . . . ?
C19 C20 C21 C22 -0.1(12) . . . . ?
C20 C21 C22 C23 -0.1(13) . . . . ?
C21 C22 C23 N6 1.4(14) . . . . ?
C23 N6 C19 C18 -174.5(7) . . . . ?
C23 N6 C19 C20 2.1(11) . . . . ?
C31 C32 C34 N13 -149.3(8) . . . . ?
C31 C32 C34 C35 32.3(12) . . . . ?
C31 C33 C44 N15 -176.5(8) . . . . ?
C31 C33 C44 C45 1.7(14) . . . . ?
C32 N11 N12 Fe2 -169.7(5) . . . . ?
C32 N11 N12 C33 1.5(7) . . . . ?
C32 C31 C33 N12 0.0(8) . . . . ?
C32 C31 C33 C44 178.3(8) . . . . ?
C32 C34 C35 C36 178.1(7) . . . . ?
C33 C31 C32 N11 0.9(8) . . . . ?
C33 C31 C32 C34 179.6(7) . . . . ?
C33 C44 C45 C46 -177.4(7) . . . . ?
C34 N13 C38 C37 -0.3(10) . . . . ?
C34 N13 C38 C39 177.9(6) . . . . ?
C34 C35 C36 C37 0.1(12) . . . . ?
C35 C36 C37 C38 -0.1(12) . . . . ?
C36 C37 C38 N13 0.2(11) . . . . ?
C36 C37 C38 C39 -177.8(8) . . . . ?
C37 C38 C39 N14 174.3(8) . . . . ?
C37 C38 C39 C40 0.4(12) . . . . ?
C38 N13 C34 C32 -178.0(6) . . . . ?
C38 N13 C34 C35 0.3(10) . . . . ?
C38 C39 C40 C41 177.2(8) . . . . ?
C39 N14 C43 C42 -0.6(15) . . . . ?
C39 C40 C41 C42 -0.8(14) . . . . ?
C40 C41 C42 C43 -2.3(15) . . . . ?
C41 C42 C43 N14 3.2(15) . . . . ?
C43 N14 C39 C38 -176.8(8) . . . . ?
C43 N14 C39 C40 -3.0(13) . . . . ?
C44 N15 C48 C47 3.9(11) . . . . ?
C44 N15 C48 C49 -176.2(6) . . . . ?
C44 C45 C46 C47 -0.2(12) . . . . ?
C45 C46 C47 C48 1.5(13) . . . . ?
C46 C47 C48 N15 -3.4(12) . . . . ?
C46 C47 C48 C49 176.6(8) . . . . ?
C47 C48 C49 N16 -175.5(7) . . . . ?
C47 C48 C49 C50 3.3(14) . . . . ?
C48 N15 C44 C33 175.9(6) . . . . ?
C48 N15 C44 C45 -2.4(10) . . . . ?
C48 C49 C50 C51 -177.7(9) . . . . ?
C49 N16 C53 C52 0.4(12) . . . . ?
C49 C50 C51 C52 -0.2(15) . . . . ?
C50 C51 C52 C53 -0.5(16) . . . . ?
C51 C52 C53 N16 0.4(15) . . . . ?
C53 N16 C49 C48 177.7(7) . . . . ?
C53 N16 C49 C50 -1.2(12) . . . . ?
C61 C62 C64 N23 -176.4(8) . . . . ?
C61 C62 C64 C65 5.4(14) . . . . ?
C61 C63 C74 N25 -142.7(9) . . . . ?
C61 C63 C74 C75 36.9(13) . . . . ?
C61 C63 C74 Fe3 -165.4(10) . . . . ?
C62 N21 N22 C63 3.2(8) . . . . ?
C62 N21 N22 Fe3 -147.0(12) . . . . ?
C62 C61 C63 N22 0.1(9) . . . . ?
C62 C61 C63 C74 176.6(8) . . . . ?
C62 C61 C63 Fe3 32.1(19) . . . . ?
C62 C64 C65 C66 179.6(7) . . . . ?
C63 C61 C62 N21 1.9(9) . . . . ?
C63 C61 C62 C64 -179.8(8) . . . . ?
C63 C74 C75 C76 175.9(8) . . . . ?
C64 N23 C68 C67 3.6(10) . . . . ?
C64 N23 C68 C69 -176.4(6) . . . . ?
C64 C65 C66 C67 -0.3(11) . . . . ?
C65 C66 C67 C68 0.5(11) . . . . ?
C66 C67 C68 N23 -2.2(10) . . . . ?
C66 C67 C68 C69 177.8(7) . . . . ?
C67 C68 C69 N24 -178.5(7) . . . . ?
C67 C68 C69 C70 1.9(12) . . . . ?
C68 N23 C64 C62 178.3(6) . . . . ?
C68 N23 C64 C65 -3.3(10) . . . . ?
C68 C69 C70 C71 178.3(7) . . . . ?
C69 N24 C73 C72 1.2(11) . . . . ?
C69 C70 C71 C72 1.7(13) . . . . ?
C70 C71 C72 C73 -0.8(13) . . . . ?
C71 C72 C73 N24 -0.7(12) . . . . ?
C73 N24 C69 C68 -179.8(6) . . . . ?
C73 N24 C69 C70 -0.3(10) . . . . ?
C74 N25 C78 C77 -2.3(11) . . . . ?
C74 N25 C78 C79 -179.5(7) . . . . ?
C74 N25 Fe3 N22 19.0(7) . . . . ?
C74 N25 Fe3 N31 123.2(6) . . . . ?
C74 N25 Fe3 N33 -110.0(15) . . . . ?
C74 C75 C76 C77 4.3(14) . . . . ?
C75 C76 C77 C78 -3.3(15) . . . . ?
C76 C77 C78 N25 2.3(14) . . . . ?
C76 C77 C78 C79 179.3(9) . . . . ?
C77 C78 C79 N26 -178.2(9) . . . . ?
C77 C78 C79 C80 4.5(14) . . . . ?
C78 N25 C74 C63 -177.0(7) . . . . ?
C78 N25 C74 C75 3.5(11) . . . . ?
C78 N25 C74 Fe3 -146.4(9) . . . . ?
C78 N25 Fe3 N22 158.9(8) . . . . ?
C78 N25 Fe3 N31 -96.9(10) . . . . ?
C78 N25 Fe3 N33 30(2) . . . . ?
C78 C79 C80 C81 178.9(8) . . . . ?
C79 N26 C83 C82 3.7(17) . . . . ?
C79 C80 C81 C82 -1.3(15) . . . . ?
C80 C81 C82 C83 2.0(15) . . . . ?
C81 C82 C83 N26 -3.3(17) . . . . ?
C83 N26 C79 C78 179.8(9) . . . . ?
C83 N26 C79 C80 -2.8(15) . . . . ?
C91 C92 C94 N33 -149.8(8) . . . . ?
C91 C92 C94 C95 32.5(12) . . . . ?
C91 C92 C94 Fe3 -173.5(8) . . . . ?
C91 C93 C104 N35 -175.0(8) . . . . ?
C91 C93 C104 C105 3.2(13) . . . . ?
C92 N31 N32 Fe1 -168.7(5) . . . . ?
C92 N31 N32 C93 1.4(7) . . . . ?
C92 C91 C93 N32 2.2(8) . . . . ?
C92 C91 C93 C104 180.0(8) . . . . ?
C92 C94 C95 C96 179.6(8) . . . . ?
C93 C91 C92 N31 -1.3(8) . . . . ?
C93 C91 C92 C94 -177.0(7) . . . . ?
C93 C91 C92 Fe3 23(2) . . . . ?
C93 C104 C105 C106 -178.1(7) . . . . ?
C94 N33 C98 C97 -0.1(12) . . . . ?
C94 N33 C98 C99A 176.6(7) . . . . ?
C94 N33 Fe3 N22 126.6(7) . . . . ?
C94 N33 Fe3 N25 -105.6(15) . . . . ?
C94 N33 Fe3 N31 21.5(7) . . . . ?
C94 C95 C96 C97 -3.2(14) . . . . ?
C95 C96 C97 C98 2.7(14) . . . . ?
C96 C97 C98 N33 -1.0(14) . . . . ?
C96 C97 C98 C99A -177.4(9) . . . . ?
C97 C98 C99A N34A 158.9(9) . . . . ?
C97 C98 C99A C10B -18.1(13) . . . . ?
C98 N33 C94 C92 -178.1(6) . . . . ?
C98 N33 C94 C95 -0.6(12) . . . . ?
C98 N33 C94 Fe3 -146.0(9) . . . . ?
C98 N33 Fe3 N22 -95.0(10) . . . . ?
C98 N33 Fe3 N25 32.8(19) . . . . ?
C98 N33 Fe3 N31 159.9(7) . . . . ?
C98 C99A N34A C0AA 179.4(10) . . . . ?
C98 C99A C10B C11A 179.2(10) . . . . ?
C99A N34A C0AA C12A 3(2) . . . . ?
C11A C12A C0AA N34A -1(2) . . . . ?
C12A C11A C10B C99A 0(2) . . . . ?
N34A C99A C10B C11A 2.0(17) . . . . ?
C10B C99A N34A C0AA -3.5(17) . . . . ?
C10B C11A C12A C0AA -1(2) . . . . ?
C104 N35 C108 C107 2.0(10) . . . . ?
C104 N35 C108 C109 -177.0(6) . . . . ?
C104 C105 C106 C107 1.3(12) . . . . ?
C105 C106 C107 C108 -0.7(12) . . . . ?
C106 C107 C108 N35 -1.0(11) . . . . ?
C106 C107 C108 C109 177.8(8) . . . . ?
C107 C108 C109 N36 -174.0(8) . . . . ?
C107 C108 C109 C110 5.4(13) . . . . ?
C108 N35 C104 C93 176.8(6) . . . . ?
C108 N35 C104 C105 -1.4(10) . . . . ?
C108 C109 C110 C111 -179.1(8) . . . . ?
C109 N36 C113 C112 0.8(12) . . . . ?
C109 C110 C111 C112 -0.2(14) . . . . ?
C110 C111 C112 C113 0.4(15) . . . . ?
C111 C112 C113 N36 -0.7(14) . . . . ?
C113 N36 C109 C108 178.8(7) . . . . ?
C113 N36 C109 C110 -0.5(11) . . . . ?
Fe3 N22 C63 C61 164.0(7) . . . . ?
Fe3 N22 C63 C74 -13.0(8) . . . . ?
Fe3 N25 C74 C63 -30.6(9) . . . . ?
Fe3 N25 C74 C75 149.9(8) . . . . ?
Fe3 N25 C78 C77 -136.1(10) . . . . ?
Fe3 N25 C78 C79 46.6(12) . . . . ?
Fe3 N31 N32 Fe1 34.0(18) . . . . ?
Fe3 N31 N32 C93 -155.9(14) . . . . ?
Fe3 N31 C92 C91 170.9(6) . . . . ?
Fe3 N31 C92 C94 -13.0(8) . . . . ?
Fe3 N33 C94 C92 -32.0(8) . . . . ?
Fe3 N33 C94 C95 145.4(9) . . . . ?
Fe3 N33 C98 C97 -133.0(10) . . . . ?
Fe3 N33 C98 C99A 43.7(12) . . . . ?
Fe3 C63 C74 N25 22.7(6) . . . . ?
Fe3 C63 C74 C75 -157.8(8) . . . . ?
Fe3 C74 C75 C76 54(2) . . . . ?
Fe3 C92 C94 N33 23.6(6) . . . . ?
Fe3 C92 C94 C95 -154.0(9) . . . . ?
Fe3 C94 C95 C96 64.8(19) . . . . ?
