#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709883.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_7709883
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         1967.48
_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 0.693
_diffrn_measured_fraction_theta_max 0.846
_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  0.2915
_diffrn_reflns_av_unetI/netI     0.2368
_diffrn_reflns_Laue_measured_fraction_full 0.693
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121941
_diffrn_reflns_point_group_measured_fraction_full 0.693
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        22.815
_diffrn_reflns_theta_max         22.815
_diffrn_reflns_theta_min         1.775
_diffrn_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         0.687
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1984
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5133
_reflns_number_total             8361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           tr_2013_fe3_200k_-40ps
_cod_database_code               7709883
_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 0.50268(4) 0.17487(6) 0.26760(4) 0.0679(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48453(4) 0.59033(6) 0.23144(4) 0.0640(4) Uani 1 1 d . . . . .
N1 N 0.4958(3) 0.2476(3) 0.2057(2) 0.0671(16) Uani 1 1 d . . . . .
N2 N 0.4514(3) 0.2877(4) 0.1665(2) 0.0642(15) Uani 1 1 d . . . . .
H2 H 0.413985 0.293143 0.166030 0.077 Uiso 1 1 calc R . . . .
N3 N 0.5823(3) 0.1735(4) 0.2703(3) 0.0736(16) Uani 1 1 d . . . . .
N4 N 0.5382(3) 0.1012(4) 0.3307(2) 0.0768(16) Uani 1 1 d . . . . .
N5 N 0.3883(3) 0.4155(4) 0.0891(2) 0.0642(15) Uani 1 1 d . . . . .
N6 N 0.2935(3) 0.4959(4) 0.1036(3) 0.0827(17) Uani 1 1 d . . . . .
N11 N 0.3915(3) 0.4410(4) 0.1981(2) 0.0625(15) Uani 1 1 d . . . . .
H11 H 0.394661 0.426128 0.166845 0.075 Uiso 1 1 calc R . . . .
N12 N 0.4258(2) 0.5014(3) 0.2316(2) 0.0574(14) Uani 1 1 d . . . . .
N13 N 0.3248(3) 0.2863(4) 0.1569(2) 0.0697(16) Uani 1 1 d . . . . .
N14 N 0.3582(4) 0.1900(4) 0.0882(3) 0.095(2) Uani 1 1 d . . . . .
N15 N 0.4796(3) 0.6094(4) 0.3002(2) 0.0663(15) Uani 1 1 d . . . . .
N16 N 0.5398(3) 0.6873(3) 0.2550(2) 0.0707(15) Uani 1 1 d . . . . .
N21 N 0.5531(2) 0.5118(3) 0.2480(2) 0.0639(15) Uani 1 1 d . . . . .
N22 N 0.5916(3) 0.4715(4) 0.2916(2) 0.0674(15) Uani 1 1 d . . . . .
N23 N 0.4883(3) 0.5771(4) 0.1617(2) 0.0624(15) Uani 1 1 d . . . . .
N24 N 0.4177(3) 0.6641(3) 0.1902(2) 0.0674(15) Uani 1 1 d . . . . .
N25 N 0.6678(3) 0.3414(4) 0.3562(3) 0.0805(17) Uani 1 1 d . . . . .
N26 N 0.6330(4) 0.2580(5) 0.4290(3) 0.119(3) Uani 1 1 d . . . . .
N31 N 0.5409(3) 0.3305(4) 0.3439(2) 0.0684(15) Uani 1 1 d . . . . .
N32 N 0.5016(3) 0.2717(4) 0.3147(2) 0.0645(15) Uani 1 1 d . . . . .
N33 N 0.5904(3) 0.4858(4) 0.4012(2) 0.0777(17) Uani 1 1 d . . . . .
N35 N 0.4231(3) 0.1667(4) 0.2670(2) 0.0645(15) Uani 1 1 d . . . . .
N36 N 0.4753(3) 0.0774(4) 0.2190(2) 0.0707(15) Uani 1 1 d . . . . .
C1 C 0.5311(4) 0.3017(5) 0.1432(3) 0.074(2) Uani 1 1 d . . . . .
H1 H 0.557282 0.317249 0.124254 0.089 Uiso 1 1 calc R . . . .
C2 C 0.5462(4) 0.2568(5) 0.1923(3) 0.072(2) Uani 1 1 d . . . . .
C3 C 0.4708(4) 0.3183(4) 0.1283(3) 0.0668(19) Uani 1 1 d . . . . .
C4 C 0.5974(4) 0.2143(5) 0.2313(3) 0.073(2) Uani 1 1 d . . . . .
C5 C 0.6549(4) 0.2132(5) 0.2297(3) 0.087(2) Uani 1 1 d . . . . .
H5 H 0.664661 0.244551 0.202689 0.104 Uiso 1 1 calc R . . . .
C6 C 0.6981(4) 0.1649(6) 0.2689(5) 0.102(3) Uani 1 1 d . . . . .
H6 H 0.738332 0.161734 0.268760 0.122 Uiso 1 1 calc R . . . .
C7 C 0.6831(4) 0.1210(6) 0.3082(4) 0.095(2) Uani 1 1 d . . . . .
H7 H 0.712984 0.087944 0.335260 0.113 Uiso 1 1 calc R . . . .
C8 C 0.6255(4) 0.1255(5) 0.3081(3) 0.079(2) Uani 1 1 d . . . . .
C9 C 0.5982(5) 0.0840(5) 0.3438(3) 0.087(2) Uani 1 1 d . . . . .
C10 C 0.6297(4) 0.0317(6) 0.3861(4) 0.097(2) Uani 1 1 d . . . . .
H10 H 0.671431 0.019873 0.393353 0.116 Uiso 1 1 calc R . . . .
C11 C 0.6010(5) -0.0035(6) 0.4179(4) 0.112(3) Uani 1 1 d . . . . .
H11A H 0.622682 -0.039140 0.448092 0.135 Uiso 1 1 calc R . . . .
C12 C 0.5407(5) 0.0128(6) 0.4062(4) 0.111(3) Uani 1 1 d . . . . .
H12 H 0.519944 -0.011788 0.427860 0.134 Uiso 1 1 calc R . . . .
C13 C 0.5098(4) 0.0663(5) 0.3618(3) 0.088(2) Uani 1 1 d . . . . .
H13 H 0.467894 0.077897 0.353572 0.106 Uiso 1 1 calc R . . . .
C14 C 0.4301(4) 0.3636(5) 0.0808(3) 0.073(2) Uani 1 1 d . . . . .
C15 C 0.4320(4) 0.3495(5) 0.0293(3) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.462287 0.312911 0.024550 0.093 Uiso 1 1 calc R . . . .
C16 C 0.3900(4) 0.3886(5) -0.0144(3) 0.080(2) Uani 1 1 d . . . . .
H16 H 0.390126 0.378981 -0.050116 0.096 Uiso 1 1 calc R . . . .
C17 C 0.3486(4) 0.4409(5) -0.0062(3) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.319541 0.469693 -0.036141 0.088 Uiso 1 1 calc R . . . .
C18 C 0.3481(4) 0.4533(5) 0.0461(3) 0.0695(19) Uani 1 1 d . . . . .
C19 C 0.3007(3) 0.5081(5) 0.0561(3) 0.074(2) Uani 1 1 d . . . . .
C20 C 0.2654(4) 0.5656(5) 0.0185(3) 0.083(2) Uani 1 1 d . . . . .
H20 H 0.271930 0.574635 -0.014842 0.100 Uiso 1 1 calc R . . . .
C21 C 0.2212(4) 0.6096(5) 0.0292(4) 0.086(2) Uani 1 1 d . . . . .
H21 H 0.196356 0.649797 0.003349 0.103 Uiso 1 1 calc R . . . .
C22 C 0.2120(4) 0.5964(5) 0.0775(4) 0.089(2) Uani 1 1 d . . . . .
H22 H 0.180814 0.626086 0.085658 0.107 Uiso 1 1 calc R . . . .
C23 C 0.2494(4) 0.5392(6) 0.1130(3) 0.094(2) Uani 1 1 d . . . . .
H23 H 0.243685 0.529477 0.146565 0.113 Uiso 1 1 calc R . . . .
C31 C 0.3606(3) 0.4436(5) 0.2671(3) 0.0640(18) Uani 1 1 d . . . . .
H31 H 0.339305 0.432599 0.291168 0.077 Uiso 1 1 calc R . . . .
C32 C 0.3515(3) 0.4059(5) 0.2182(3) 0.0658(18) Uani 1 1 d . . . . .
C33 C 0.4074(3) 0.5010(4) 0.2742(3) 0.0609(18) Uani 1 1 d . . . . .
C34 C 0.3092(3) 0.3399(5) 0.1890(3) 0.0656(19) Uani 1 1 d . . . . .
C35 C 0.2525(4) 0.3355(5) 0.1950(3) 0.078(2) Uani 1 1 d . . . . .
H35 H 0.242478 0.374488 0.218699 0.093 Uiso 1 1 calc R . . . .
C36 C 0.2120(4) 0.2743(6) 0.1663(3) 0.085(2) Uani 1 1 d . . . . .
H36 H 0.173229 0.269273 0.169570 0.102 Uiso 1 1 calc R . . . .
C37 C 0.2285(4) 0.2209(5) 0.1330(3) 0.084(2) Uani 1 1 d . . . . .
H37 H 0.200346 0.178508 0.112260 0.101 Uiso 1 1 calc R . . . .
C38 C 0.2853(4) 0.2260(5) 0.1282(3) 0.0704(19) Uani 1 1 d . . . . .
C39 C 0.3051(4) 0.1732(5) 0.0918(3) 0.078(2) Uani 1 1 d . . . . .
C40 C 0.2680(5) 0.1108(6) 0.0612(4) 0.098(3) Uani 1 1 d . . . . .
H40 H 0.229658 0.099670 0.064115 0.117 Uiso 1 1 calc R . . . .
C41 C 0.2871(5) 0.0642(6) 0.0257(4) 0.110(3) Uani 1 1 d . . . . .
H41 H 0.261277 0.020696 0.003568 0.132 Uiso 1 1 calc R . . . .
C42 C 0.3419(6) 0.0788(6) 0.0216(3) 0.107(3) Uani 1 1 d . . . . .
H42 H 0.356045 0.046013 -0.002175 0.128 Uiso 1 1 calc R . . . .
C43 C 0.3754(5) 0.1430(7) 0.0536(5) 0.118(3) Uani 1 1 d . . . . .
H43 H 0.413881 0.155423 0.051139 0.141 Uiso 1 1 calc R . . . .
C44 C 0.4384(3) 0.5644(5) 0.3152(3) 0.0660(19) Uani 1 1 d . . . . .
C45 C 0.4308(3) 0.5813(5) 0.3630(3) 0.073(2) Uani 1 1 d . . . . .
H45 H 0.402802 0.548400 0.373818 0.088 Uiso 1 1 calc R . . . .
C46 C 0.4645(4) 0.6473(5) 0.3958(3) 0.086(2) Uani 1 1 d . . . . .
H46 H 0.459410 0.660681 0.429202 0.104 Uiso 1 1 calc R . . . .
C47 C 0.5049(4) 0.6929(5) 0.3799(3) 0.084(2) Uani 1 1 d . . . . .
H47 H 0.528826 0.737521 0.402598 0.100 Uiso 1 1 calc R . . . .
C48 C 0.5110(3) 0.6742(5) 0.3311(3) 0.071(2) Uani 1 1 d . . . . .
C49 C 0.5489(3) 0.7181(5) 0.3054(3) 0.076(2) Uani 1 1 d . . . . .
C50 C 0.5887(4) 0.7848(5) 0.3281(3) 0.096(3) Uani 1 1 d . . . . .
H50 H 0.594138 0.804668 0.363826 0.115 Uiso 1 1 calc R . . . .
C51 C 0.6200(5) 0.8220(6) 0.2995(4) 0.116(3) Uani 1 1 d . . . . .
H51 H 0.647852 0.867985 0.314811 0.139 Uiso 1 1 calc R . . . .
C52 C 0.6109(4) 0.7924(6) 0.2484(4) 0.108(3) Uani 1 1 d . . . . .
H52 H 0.631718 0.818884 0.227386 0.130 Uiso 1 1 calc R . . . .
C53 C 0.5718(4) 0.7245(5) 0.2268(3) 0.086(2) Uani 1 1 d . . . . .
H53 H 0.567116 0.703308 0.191544 0.104 Uiso 1 1 calc R . . . .
C61 C 0.6247(3) 0.4462(5) 0.2248(3) 0.075(2) Uani 1 1 d . . . . .
H61 H 0.648473 0.426394 0.204487 0.090 Uiso 1 1 calc R . . . .
C62 C 0.5727(3) 0.4937(5) 0.2065(3) 0.0673(19) Uani 1 1 d . . . . .
C63 C 0.6354(3) 0.4331(5) 0.2787(3) 0.0691(19) Uani 1 1 d . . . . .
C64 C 0.5340(4) 0.5307(5) 0.1553(3) 0.0662(19) Uani 1 1 d . . . . .
C65 C 0.5384(4) 0.5218(5) 0.1050(3) 0.075(2) Uani 1 1 d . . . . .
H65 H 0.570103 0.488391 0.100163 0.090 Uiso 1 1 calc R . . . .
C66 C 0.4962(4) 0.5623(5) 0.0619(3) 0.079(2) Uani 1 1 d . . . . .
H66 H 0.498200 0.556089 0.026620 0.094 Uiso 1 1 calc R . . . .
C67 C 0.4516(3) 0.6109(5) 0.0685(3) 0.072(2) Uani 1 1 d . . . . .
H67 H 0.422644 0.639380 0.038306 0.086 Uiso 1 1 calc R . . . .
C68 C 0.4490(3) 0.6184(5) 0.1195(3) 0.0664(19) Uani 1 1 d . . . . .
C69 C 0.4055(4) 0.6686(5) 0.1365(3) 0.0709(19) Uani 1 1 d . . . . .
C70 C 0.3598(4) 0.7158(5) 0.1028(3) 0.080(2) Uani 1 1 d . . . . .
H70 H 0.354158 0.718998 0.065199 0.096 Uiso 1 1 calc R . . . .
C71 C 0.3212(4) 0.7591(5) 0.1222(4) 0.096(2) Uani 1 1 d . . . . .
H71 H 0.287683 0.790753 0.098284 0.116 Uiso 1 1 calc R . . . .
C72 C 0.3320(4) 0.7559(5) 0.1779(4) 0.089(2) Uani 1 1 d . . . . .
H72 H 0.306544 0.786237 0.192986 0.107 Uiso 1 1 calc R . . . .
C73 C 0.3797(4) 0.7085(5) 0.2100(3) 0.080(2) Uani 1 1 d . . . . .
H73 H 0.387102 0.705960 0.247970 0.096 Uiso 1 1 calc R . . . .
C74 C 0.6831(4) 0.3842(5) 0.3187(4) 0.082(2) Uani 1 1 d . . . . .
C75 C 0.7422(4) 0.3819(6) 0.3188(4) 0.099(3) Uani 1 1 d . . . . .
H75 H 0.752086 0.410230 0.290842 0.119 Uiso 1 1 calc R . . . .
C76 C 0.7864(4) 0.3376(6) 0.3602(5) 0.112(3) Uani 1 1 d . . . . .
H76 H 0.827358 0.336492 0.361984 0.135 Uiso 1 1 calc R . . . .
C77 C 0.7695(5) 0.2960(6) 0.3980(4) 0.109(3) Uani 1 1 d . . . . .
H77 H 0.799113 0.264627 0.426243 0.131 Uiso 1 1 calc R . . . .
C78 C 0.7106(4) 0.2979(5) 0.3966(4) 0.085(2) Uani 1 1 d . . . . .
C79 C 0.6917(5) 0.2529(6) 0.4357(3) 0.092(2) Uani 1 1 d . . . . .
C80 C 0.7314(4) 0.2072(6) 0.4797(4) 0.098(3) Uani 1 1 d . . . . .
H80 H 0.773476 0.203689 0.485220 0.118 Uiso 1 1 calc R . . . .
C81 C 0.7086(6) 0.1680(6) 0.5143(4) 0.104(3) Uani 1 1 d . . . . .
H81 H 0.735359 0.136585 0.544463 0.124 Uiso 1 1 calc R . . . .
C82 C 0.6486(6) 0.1719(6) 0.5075(4) 0.107(3) Uani 1 1 d . . . . .
H82 H 0.632741 0.144511 0.532053 0.128 Uiso 1 1 calc R . . . .
C83 C 0.6130(5) 0.2173(7) 0.4636(5) 0.127(3) Uani 1 1 d . . . . .
H83 H 0.570808 0.220015 0.457306 0.152 Uiso 1 1 calc R . . . .
C91 C 0.4608(4) 0.3385(5) 0.3685(3) 0.0694(19) Uani 1 1 d . . . . .
H91 H 0.434077 0.354166 0.386896 0.083 Uiso 1 1 calc R . . . .
C92 C 0.5165(4) 0.3712(5) 0.3756(3) 0.073(2) Uani 1 1 d . . . . .
C93 C 0.4523(4) 0.2778(5) 0.3286(3) 0.0635(18) Uani 1 1 d . . . . .
C94 C 0.5528(4) 0.4376(5) 0.4166(3) 0.077(2) Uani 1 1 d . . . . .
C95 C 0.5469(4) 0.4409(6) 0.4654(4) 0.101(3) Uani 1 1 d . . . . .
H95 H 0.520538 0.402343 0.474792 0.122 Uiso 1 1 calc R . . . .
C96 C 0.5810(5) 0.5032(6) 0.5018(3) 0.108(3) Uani 1 1 d . . . . .
H96 H 0.576951 0.510336 0.536273 0.130 Uiso 1 1 calc R . . . .
C97 C 0.6204(4) 0.5539(5) 0.4874(4) 0.095(2) Uani 1 1 d . . . . .
H97 H 0.644894 0.595518 0.512291 0.114 Uiso 1 1 calc R . . . .
C98 C 0.6244(4) 0.5446(5) 0.4368(3) 0.082(2) Uani 1 1 d . . . . .
C99A C 0.6683(4) 0.5953(6) 0.4207(4) 0.088(2) Uani 1 1 d . . . . .
C11A C 0.7344(6) 0.7108(7) 0.4317(5) 0.145(4) Uani 1 1 d . . . . .
H11B H 0.753603 0.761526 0.450741 0.173 Uiso 1 1 calc R . . . .
C12A C 0.7480(5) 0.6839(7) 0.3897(5) 0.127(4) Uani 1 1 d . . . . .
H12A H 0.775526 0.715074 0.377393 0.153 Uiso 1 1 calc R . . . .
N34A N 0.6820(4) 0.5669(5) 0.3796(3) 0.127(3) Uani 1 1 d . . . . .
C10B C 0.6947(6) 0.6692(6) 0.4480(4) 0.125(4) Uani 1 1 d . . . . .
H10B H 0.684859 0.689976 0.477919 0.150 Uiso 1 1 calc R . . . .
C104 C 0.4048(4) 0.2176(5) 0.2997(3) 0.0674(19) Uani 1 1 d . . . . .
C105 C 0.3491(4) 0.2085(5) 0.3048(3) 0.075(2) Uani 1 1 d . . . . .
H105 H 0.337767 0.244826 0.328922 0.090 Uiso 1 1 calc R . . . .
C106 C 0.3103(4) 0.1464(5) 0.2745(3) 0.082(2) Uani 1 1 d . . . . .
H106 H 0.270884 0.140447 0.276275 0.099 Uiso 1 1 calc R . . . .
C107 C 0.3291(4) 0.0914(5) 0.2409(3) 0.082(2) Uani 1 1 d . . . . .
H107 H 0.302853 0.046983 0.220209 0.098 Uiso 1 1 calc R . . . .
C108 C 0.3854(4) 0.1023(5) 0.2381(3) 0.073(2) Uani 1 1 d . . . . .
C109 C 0.4172(5) 0.0530(5) 0.2083(3) 0.079(2) Uani 1 1 d . . . . .
C110 C 0.3896(4) -0.0111(6) 0.1728(4) 0.097(3) Uani 1 1 d . . . . .
H110 H 0.348572 -0.026410 0.166169 0.117 Uiso 1 1 calc R . . . .
C111 C 0.4226(6) -0.0529(5) 0.1468(4) 0.112(3) Uani 1 1 d . . . . .
H111 H 0.404599 -0.097478 0.121070 0.134 Uiso 1 1 calc R . . . .
C112 C 0.4821(5) -0.0301(6) 0.1582(4) 0.105(3) Uani 1 1 d . . . . .
H112 H 0.506176 -0.060273 0.141568 0.126 Uiso 1 1 calc R . . . .
C113 C 0.5064(4) 0.0363(5) 0.1937(3) 0.086(2) Uani 1 1 d . . . . .
H113 H 0.547171 0.053494 0.200225 0.104 Uiso 1 1 calc R . . . .
B1 B 0.5417(6) 0.8010(7) 0.0826(5) 0.098(3) Uani 1 1 d . . . . .
F11 F 0.4913(3) 0.7988(3) 0.0951(3) 0.139(2) Uani 1 1 d . . . . .
F12 F 0.5271(5) 0.7991(5) 0.0294(3) 0.253(5) Uani 1 1 d . . . . .
F13 F 0.5793(2) 0.7321(3) 0.1062(2) 0.1164(16) Uani 1 1 d . . . . .
F14 F 0.5701(3) 0.8758(4) 0.1041(3) 0.163(3) Uani 1 1 d . . . . .
B2 B 0.7900(6) 0.9143(9) 0.3687(5) 0.107(3) Uani 1 1 d . . . . .
F21 F 0.7483(2) 0.9124(3) 0.39186(19) 0.1097(15) Uani 1 1 d . . . . .
F22 F 0.8408(3) 0.8739(5) 0.3971(4) 0.209(4) Uani 1 1 d . . . . .
F23 F 0.7680(4) 0.8771(5) 0.3197(3) 0.212(4) Uani 1 1 d . . . . .
F24 F 0.8070(2) 0.9973(4) 0.3637(2) 0.1164(15) Uani 1 1 d . . . . .
B3 B 0.2147(5) 0.9291(6) 0.1319(4) 0.076(2) Uani 1 1 d . . . . .
F31 F 0.1671(3) 0.8781(4) 0.11749(19) 0.142(2) Uani 1 1 d . . . . .
F32 F 0.25142(18) 0.9130(3) 0.18396(18) 0.0945(13) Uani 1 1 d . . . . .
F33 F 0.2459(2) 0.9246(3) 0.09765(18) 0.0944(13) Uani 1 1 d . . . . .
F34 F 0.1941(2) 1.0137(3) 0.1317(2) 0.1198(17) Uani 1 1 d . . . . .
B0AA B 0.5528(6) 0.8023(9) 0.5138(5) 0.108(4) Uani 1 1 d . . . . .
F5 F 0.4982(5) 0.8481(6) 0.4797(4) 0.233(4) Uani 1 1 d . . . . .
F6 F 0.5268(4) 0.7292(4) 0.5108(2) 0.163(3) Uani 1 1 d . . . . .
F1 F 0.5708(3) 0.8399(4) 0.5612(2) 0.155(2) Uani 1 1 d . . . . .
F2 F 0.5865(3) 0.8140(4) 0.4833(2) 0.152(2) Uani 1 1 d . . . . .
C0AA C 0.7214(6) 0.6112(8) 0.3655(5) 0.151(5) Uani 1 1 d . . . . .
H0AA H 0.731734 0.589920 0.335906 0.181 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6095(6) 0.4112(9) 0.3608(5) 0.086(7) Uani 0.087(4) 1 d . . . . .
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 160.2(3) . . ?
N1 Fe1 N32 94.5(2) . . ?
N3 Fe1 N1 79.7(3) . . ?
N3 Fe1 N4 80.5(3) . . ?
N3 Fe1 N32 103.1(3) . . ?
N3 Fe1 N35 175.2(3) . . ?
N3 Fe1 N36 96.5(3) . . ?
N4 Fe1 N32 90.1(2) . . ?
N35 Fe1 N1 104.2(3) . . ?
N35 Fe1 N4 95.5(3) . . ?
N35 Fe1 N32 79.5(3) . . ?
N35 Fe1 N36 80.9(3) . . ?
N36 Fe1 N1 89.0(2) . . ?
N36 Fe1 N4 93.2(2) . . ?
N36 Fe1 N32 160.4(3) . . ?
N15 Fe2 N12 79.6(3) . . ?
N15 Fe2 N16 80.5(3) . . ?
N15 Fe2 N21 102.3(2) . . ?
N15 Fe2 N23 177.1(3) . . ?
N15 Fe2 N24 97.6(3) . . ?
N16 Fe2 N12 160.1(3) . . ?
N16 Fe2 N21 89.6(2) . . ?
N16 Fe2 N24 92.9(2) . . ?
N21 Fe2 N12 95.8(2) . . ?
N23 Fe2 N12 101.9(2) . . ?
N23 Fe2 N16 97.8(2) . . ?
N23 Fe2 N21 80.1(3) . . ?
N23 Fe2 N24 80.0(3) . . ?
N24 Fe2 N12 88.5(2) . . ?
N24 Fe2 N21 160.1(3) . . ?
N2 N1 Fe1 136.6(5) . . ?
N2 N1 C2 105.8(6) . . ?
C2 N1 Fe1 117.2(5) . . ?
N1 N2 H2 124.4 . . ?
C3 N2 N1 111.1(6) . . ?
C3 N2 H2 124.4 . . ?
C4 N3 Fe1 120.1(5) . . ?
C4 N3 C8 118.3(7) . . ?
C8 N3 Fe1 121.4(6) . . ?
C9 N4 Fe1 115.3(6) . . ?
C13 N4 Fe1 126.8(6) . . ?
C13 N4 C9 117.9(7) . . ?
C18 N5 C14 117.7(6) . . ?
C23 N6 C19 118.1(7) . . ?
N12 N11 H11 124.4 . . ?
N12 N11 C32 111.3(5) . . ?
C32 N11 H11 124.4 . . ?
N11 N12 Fe2 138.6(4) . . ?
C33 N12 Fe2 116.7(5) . . ?
C33 N12 N11 104.4(5) . . ?
C34 N13 C38 119.6(6) . . ?
C39 N14 C43 118.2(7) . . ?
C44 N15 Fe2 119.5(5) . . ?
C48 N15 Fe2 119.7(5) . . ?
C48 N15 C44 120.3(6) . . ?
C49 N16 Fe2 116.0(5) . . ?
C49 N16 C53 117.5(6) . . ?
C53 N16 Fe2 126.4(5) . . ?
N22 N21 Fe2 137.7(5) . . ?
N22 N21 C62 105.9(5) . . ?
C62 N21 Fe2 116.2(5) . . ?
N21 N22 Fe3 151.3(6) . . ?
C63 N22 N21 109.8(5) . . ?
C63 N22 Fe3 95.5(6) . . ?
C64 N23 Fe2 119.6(5) . . ?
C68 N23 Fe2 120.2(5) . . ?
C68 N23 C64 120.0(6) . . ?
C69 N24 Fe2 116.8(5) . . ?
C69 N24 C73 116.8(6) . . ?
C73 N24 Fe2 126.4(5) . . ?
C74 N25 C78 120.0(7) . . ?
C74 N25 Fe3 99.8(7) . . ?
C78 N25 Fe3 128.5(7) . . ?
C83 N26 C79 119.1(8) . . ?
N32 N31 Fe3 156.0(6) . . ?
C92 N31 N32 108.4(6) . . ?
C92 N31 Fe3 93.8(6) . . ?
N31 N32 Fe1 136.6(6) . . ?
N31 N32 C93 106.8(5) . . ?
C93 N32 Fe1 115.9(6) . . ?
C94 N33 C98 117.4(6) . . ?
C94 N33 Fe3 99.5(7) . . ?
C98 N33 Fe3 130.9(7) . . ?
C104 N35 Fe1 120.1(6) . . ?
C104 N35 C108 119.0(6) . . ?
C108 N35 Fe1 120.4(5) . . ?
C109 N36 Fe1 115.6(5) . . ?
C113 N36 Fe1 126.4(6) . . ?
C113 N36 C109 117.9(7) . . ?
C2 C1 H1 127.5 . . ?
C3 C1 H1 127.5 . . ?
C3 C1 C2 105.0(6) . . ?
N1 C2 C1 109.2(7) . . ?
N1 C2 C4 111.1(7) . . ?
C1 C2 C4 139.6(8) . . ?
N2 C3 C1 108.8(6) . . ?
N2 C3 C14 121.3(7) . . ?
C1 C3 C14 129.9(8) . . ?
N3 C4 C2 111.8(7) . . ?
N3 C4 C5 123.2(8) . . ?
C5 C4 C2 125.0(8) . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.3(8) . . ?
C6 C5 H5 121.3 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(8) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(8) . . ?
C8 C7 H7 120.2 . . ?
N3 C8 C9 108.6(8) . . ?
C7 C8 N3 121.2(8) . . ?
C7 C8 C9 130.2(9) . . ?
N4 C9 C8 114.2(7) . . ?
N4 C9 C10 122.7(8) . . ?
C10 C9 C8 123.1(10) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(9) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11A 120.2 . . ?
C10 C11 C12 119.5(9) . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(9) . . ?
C13 C12 H12 120.4 . . ?
N4 C13 C12 121.3(8) . . ?
N4 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
N5 C14 C3 116.3(6) . . ?
N5 C14 C15 122.0(7) . . ?
C15 C14 C3 121.6(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(7) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(7) . . ?
C18 C17 H17 119.9 . . ?
N5 C18 C17 122.0(7) . . ?
N5 C18 C19 116.7(6) . . ?
C17 C18 C19 121.3(8) . . ?
N6 C19 C18 116.0(7) . . ?
N6 C19 C20 121.6(7) . . ?
C20 C19 C18 122.5(8) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(8) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(7) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 121.5 . . ?
C23 C22 C21 116.9(8) . . ?
C23 C22 H22 121.5 . . ?
N6 C23 C22 124.0(8) . . ?
N6 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
C32 C31 H31 127.7 . . ?
C32 C31 C33 104.6(6) . . ?
C33 C31 H31 127.7 . . ?
N11 C32 C31 107.7(6) . . ?
N11 C32 C34 121.5(6) . . ?
C31 C32 C34 130.8(7) . . ?
N12 C33 C31 112.0(6) . . ?
N12 C33 C44 113.1(6) . . ?
C31 C33 C44 134.9(7) . . ?
N13 C34 C32 118.9(7) . . ?
N13 C34 C35 122.3(7) . . ?
C35 C34 C32 118.8(7) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.6(7) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 120.9 . . ?
C37 C36 C35 118.2(7) . . ?
C37 C36 H36 120.9 . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.0(7) . . ?
C38 C37 H37 119.0 . . ?
N13 C38 C37 119.3(7) . . ?
N13 C38 C39 115.8(7) . . ?
C37 C38 C39 124.8(8) . . ?
N14 C39 C38 118.3(7) . . ?
N14 C39 C40 121.7(8) . . ?
C40 C39 C38 119.9(9) . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.5(9) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(9) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 122.1 . . ?
C43 C42 C41 115.9(9) . . ?
C43 C42 H42 122.1 . . ?
N14 C43 C42 124.5(9) . . ?
N14 C43 H43 117.8 . . ?
C42 C43 H43 117.8 . . ?
N15 C44 C33 110.7(6) . . ?
C45 C44 N15 120.9(7) . . ?
C45 C44 C33 128.4(7) . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.8(7) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(7) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
N15 C48 C47 120.6(7) . . ?
N15 C48 C49 111.2(7) . . ?
C47 C48 C49 128.2(8) . . ?
N16 C49 C48 112.4(7) . . ?
N16 C49 C50 122.3(7) . . ?
C50 C49 C48 125.3(8) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(8) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.7 . . ?
C50 C51 C52 118.7(8) . . ?
C52 C51 H51 120.7 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(8) . . ?
C53 C52 H52 119.7 . . ?
N16 C53 C52 121.0(7) . . ?
N16 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C62 C61 H61 127.5 . . ?
C62 C61 C63 105.0(7) . . ?
C63 C61 H61 127.5 . . ?
N21 C62 C61 110.2(6) . . ?
N21 C62 C64 112.7(6) . . ?
C61 C62 C64 137.1(7) . . ?
N22 C63 C61 108.9(6) . . ?
N22 C63 C74 121.1(7) . . ?
N22 C63 Fe3 51.9(5) . . ?
C61 C63 C74 129.9(8) . . ?
C61 C63 Fe3 156.6(7) . . ?
C74 C63 Fe3 70.3(5) . . ?
N23 C64 C62 111.1(6) . . ?
N23 C64 C65 120.6(7) . . ?
C65 C64 C62 128.3(8) . . ?
C64 C65 H65 120.9 . . ?
C66 C65 C64 118.2(7) . . ?
C66 C65 H65 120.9 . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.3(7) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 120.7 . . ?
C66 C67 C68 118.7(7) . . ?
C68 C67 H67 120.7 . . ?
N23 C68 C67 121.1(7) . . ?
N23 C68 C69 110.6(6) . . ?
C67 C68 C69 128.3(8) . . ?
N24 C69 C68 112.3(7) . . ?
N24 C69 C70 123.1(7) . . ?
C70 C69 C68 124.5(8) . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.3(7) . . ?
C71 C70 H70 119.8 . . ?
C70 C71 H71 120.8 . . ?
C70 C71 C72 118.5(8) . . ?
C72 C71 H71 120.8 . . ?
C71 C72 H72 120.8 . . ?
C73 C72 C71 118.4(8) . . ?
C73 C72 H72 120.8 . . ?
N24 C73 H73 118.6 . . ?
C72 C73 N24 122.8(7) . . ?
C72 C73 H73 118.6 . . ?
N25 C74 C63 116.6(8) . . ?
N25 C74 C75 121.2(8) . . ?
N25 C74 Fe3 47.0(5) . . ?
C63 C74 Fe3 75.1(6) . . ?
C75 C74 C63 122.1(8) . . ?
C75 C74 Fe3 152.8(7) . . ?
C74 C75 H75 120.5 . . ?
C76 C75 C74 119.0(9) . . ?
C76 C75 H75 120.5 . . ?
C75 C76 H76 120.9 . . ?
C77 C76 C75 118.2(9) . . ?
C77 C76 H76 120.9 . . ?
C76 C77 H77 119.1 . . ?
C76 C77 C78 121.7(9) . . ?
C78 C77 H77 119.1 . . ?
N25 C78 C77 119.7(9) . . ?
N25 C78 C79 117.8(8) . . ?
C77 C78 C79 122.4(9) . . ?
N26 C79 C78 116.5(8) . . ?
N26 C79 C80 120.1(9) . . ?
C80 C79 C78 123.3(10) . . ?
C79 C80 H80 120.9 . . ?
C81 C80 C79 118.2(9) . . ?
C81 C80 H80 120.9 . . ?
C80 C81 H81 118.9 . . ?
C80 C81 C82 122.3(9) . . ?
C82 C81 H81 118.9 . . ?
C81 C82 H82 122.1 . . ?
C83 C82 C81 115.8(10) . . ?
C83 C82 H82 122.1 . . ?
N26 C83 C82 124.5(10) . . ?
N26 C83 H83 117.7 . . ?
C82 C83 H83 117.7 . . ?
C92 C91 H91 128.3 . . ?
C92 C91 C93 103.3(6) . . ?
C93 C91 H91 128.3 . . ?
N31 C92 C91 110.8(6) . . ?
N31 C92 C94 120.4(8) . . ?
N31 C92 Fe3 53.4(5) . . ?
C91 C92 C94 128.6(8) . . ?
C91 C92 Fe3 162.6(7) . . ?
C94 C92 Fe3 68.3(5) . . ?
N32 C93 C91 110.6(7) . . ?
N32 C93 C104 113.5(7) . . ?
C91 C93 C104 135.9(8) . . ?
N33 C94 C92 115.4(7) . . ?
N33 C94 C95 125.5(8) . . ?
N33 C94 Fe3 46.6(5) . . ?
C92 C94 Fe3 74.9(6) . . ?
C95 C94 C92 119.0(8) . . ?
C95 C94 Fe3 151.9(7) . . ?
C94 C95 H95 121.5 . . ?
C94 C95 C96 116.9(8) . . ?
C96 C95 H95 121.5 . . ?
C95 C96 H96 120.4 . . ?
C97 C96 C95 119.2(8) . . ?
C97 C96 H96 120.4 . . ?
C96 C97 H97 120.1 . . ?
C96 C97 C98 119.8(8) . . ?
C98 C97 H97 120.1 . . ?
N33 C98 C97 121.1(8) . . ?
N33 C98 C99A 117.4(7) . . ?
C97 C98 C99A 121.4(8) . . ?
N34A C99A C98 117.8(8) . . ?
N34A C99A C10B 120.7(8) . . ?
C10B C99A C98 121.5(9) . . ?
C12A C11A H11B 119.0 . . ?
C12A C11A C10B 121.9(9) . . ?
C10B C11A H11B 119.0 . . ?
C11A C12A H12A 121.6 . . ?
C11A C12A C0AA 116.8(9) . . ?
C0AA C12A H12A 121.6 . . ?
C99A N34A C0AA 118.0(8) . . ?
C99A C10B H10B 120.9 . . ?
C11A C10B C99A 118.2(9) . . ?
C11A C10B H10B 120.9 . . ?
N35 C104 C93 110.2(7) . . ?
N35 C104 C105 122.5(7) . . ?
C105 C104 C93 127.2(8) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 C104 118.7(7) . . ?
C106 C105 H105 120.6 . . ?
C105 C106 H106 120.3 . . ?
C105 C106 C107 119.5(7) . . ?
C107 C106 H106 120.3 . . ?
C106 C107 H107 120.4 . . ?
C108 C107 C106 119.3(7) . . ?
C108 C107 H107 120.4 . . ?
N35 C108 C109 108.3(7) . . ?
C107 C108 N35 120.8(7) . . ?
C107 C108 C109 130.8(8) . . ?
N36 C109 C108 114.6(7) . . ?
N36 C109 C110 123.4(7) . . ?
C110 C109 C108 122.0(9) . . ?
C109 C110 H110 121.1 . . ?
C109 C110 C111 117.9(8) . . ?
C111 C110 H110 121.1 . . ?
C110 C111 H111 120.3 . . ?
C110 C111 C112 119.4(9) . . ?
C112 C111 H111 120.3 . . ?
C111 C112 H112 120.3 . . ?
C113 C112 C111 119.4(8) . . ?
C113 C112 H112 120.3 . . ?
N36 C113 C112 122.0(8) . . ?
N36 C113 H113 119.0 . . ?
C112 C113 H113 119.0 . . ?
F11 B1 F13 110.8(9) . . ?
F11 B1 F14 105.7(8) . . ?
F12 B1 F11 109.8(11) . . ?
F12 B1 F13 110.3(8) . . ?
F12 B1 F14 111.5(10) . . ?
F14 B1 F13 108.8(10) . . ?
F21 B2 F23 109.6(9) . . ?
F21 B2 F24 110.9(10) . . ?
F22 B2 F21 113.6(10) . . ?
F22 B2 F23 108.0(11) . . ?
F22 B2 F24 104.9(9) . . ?
F23 B2 F24 109.6(10) . . ?
F31 B3 F32 110.9(7) . . ?
F31 B3 F33 112.9(8) . . ?
F31 B3 F34 107.3(8) . . ?
F32 B3 F34 105.8(7) . . ?
F33 B3 F32 111.0(7) . . ?
F33 B3 F34 108.6(7) . . ?
F6 B0AA F5 95.0(10) . . ?
F6 B0AA F1 116.2(9) . . ?
F6 B0AA F2 117.5(10) . . ?
F1 B0AA F5 106.9(11) . . ?
F1 B0AA F2 117.1(10) . . ?
F2 B0AA F5 98.6(9) . . ?
C12A C0AA H0AA 117.8 . . ?
N34A C0AA C12A 124.3(9) . . ?
N34A C0AA H0AA 117.8 . . ?
N22 Fe3 N31 101.6(6) . . ?
N25 Fe3 N22 98.0(6) . . ?
N25 Fe3 N31 101.5(7) . . ?
N33 Fe3 N22 103.9(7) . . ?
N33 Fe3 N25 144.8(9) . . ?
N33 Fe3 N31 100.7(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.931(6) . ?
Fe1 N3 1.851(6) . ?
Fe1 N4 1.934(6) . ?
Fe1 N32 1.938(6) . ?
Fe1 N35 1.874(6) . ?
Fe1 N36 1.923(6) . ?
Fe2 N12 1.945(5) . ?
Fe2 N15 1.874(5) . ?
Fe2 N16 1.930(6) . ?
Fe2 N21 1.938(6) . ?
Fe2 N23 1.876(5) . ?
Fe2 N24 1.930(6) . ?
N1 N2 1.330(7) . ?
N1 C2 1.360(8) . ?
N2 H2 0.8800 . ?
N2 C3 1.328(8) . ?
N3 C4 1.351(9) . ?
N3 C8 1.362(9) . ?
N4 C9 1.357(10) . ?
N4 C13 1.337(9) . ?
N5 C14 1.344(8) . ?
N5 C18 1.324(8) . ?
N6 C19 1.329(8) . ?
N6 C23 1.328(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.336(7) . ?
N11 C32 1.345(8) . ?
N12 C33 1.334(7) . ?
N13 C34 1.321(8) . ?
N13 C38 1.338(9) . ?
N14 C39 1.313(9) . ?
N14 C43 1.331(10) . ?
N15 C44 1.357(8) . ?
N15 C48 1.330(8) . ?
N16 C49 1.351(9) . ?
N16 C53 1.355(9) . ?
N21 N22 1.335(7) . ?
N21 C62 1.354(8) . ?
N22 C63 1.331(8) . ?
N22 Fe3 1.948(13) . ?
N23 C64 1.350(8) . ?
N23 C68 1.327(8) . ?
N24 C69 1.338(9) . ?
N24 C73 1.366(9) . ?
N25 C74 1.333(9) . ?
N25 C78 1.353(10) . ?
N25 Fe3 1.780(14) . ?
N26 C79 1.333(11) . ?
N26 C83 1.319(11) . ?
N31 N32 1.327(7) . ?
N31 C92 1.323(8) . ?
N31 Fe3 1.957(15) . ?
N32 C93 1.338(8) . ?
N33 C94 1.324(9) . ?
N33 C98 1.342(9) . ?
N33 Fe3 1.725(14) . ?
N35 C104 1.341(8) . ?
N35 C108 1.365(8) . ?
N36 C109 1.349(9) . ?
N36 C113 1.313(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(10) . ?
C1 C3 1.357(9) . ?
C2 C4 1.432(11) . ?
C3 C14 1.453(10) . ?
C4 C5 1.371(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.357(10) . ?
C8 C9 1.456(11) . ?
C9 C10 1.358(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(12) . ?
C11 H11A 0.9500 . ?
C11 C12 1.365(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.361(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.339(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(9) . ?
C18 C19 1.494(10) . ?
C19 C20 1.366(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.354(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.353(10) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.354(9) . ?
C31 C33 1.372(9) . ?
C32 C34 1.437(9) . ?
C33 C44 1.443(9) . ?
C34 C35 1.403(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.361(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.352(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(10) . ?
C38 C39 1.450(10) . ?
C39 C40 1.352(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.352(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.352(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.356(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.361(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.368(9) . ?
C48 C49 1.461(10) . ?
C49 C50 1.372(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.353(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.361(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.372(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.360(9) . ?
C61 C63 1.360(10) . ?
C62 C64 1.447(10) . ?
C63 C74 1.448(11) . ?
C63 Fe3 2.463(15) . ?
C64 C65 1.369(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.362(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.348(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.367(9) . ?
C68 C69 1.471(10) . ?
C69 C70 1.339(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.361(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.395(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.353(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.392(10) . ?
C74 Fe3 2.399(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.390(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.352(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.375(11) . ?
C78 C79 1.434(11) . ?
C79 C80 1.391(11) . ?
C80 H80 0.9500 . ?
C80 C81 1.350(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.362(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.354(12) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.354(9) . ?
C91 C93 1.363(9) . ?
C92 C94 1.511(10) . ?
C92 Fe3 2.434(16) . ?
C93 C104 1.441(10) . ?
C94 C95 1.338(10) . ?
C94 Fe3 2.342(14) . ?
C95 H95 0.9500 . ?
C95 C96 1.389(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.362(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.372(10) . ?
C98 C99A 1.471(11) . ?
C99A N34A 1.304(10) . ?
C99A C10B 1.368(11) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.319(12) . ?
C11A C10B 1.322(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.327(12) . ?
N34A C0AA 1.307(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.372(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.365(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.403(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.364(10) . ?
C108 C109 1.471(10) . ?
C109 C110 1.353(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.363(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.371(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.362(11) . ?
C113 H113 0.9500 . ?
B1 F11 1.340(11) . ?
B1 F12 1.316(12) . ?
B1 F13 1.377(12) . ?
B1 F14 1.348(11) . ?
B2 F21 1.325(12) . ?
B2 F22 1.319(14) . ?
B2 F23 1.335(12) . ?
B2 F24 1.355(12) . ?
B3 F31 1.309(10) . ?
B3 F32 1.357(10) . ?
B3 F33 1.349(9) . ?
B3 F34 1.384(10) . ?
B0AA F5 1.461(14) . ?
B0AA F6 1.266(12) . ?
B0AA F1 1.299(12) . ?
B0AA F2 1.325(11) . ?
C0AA H0AA 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -169.7(5) . . . . ?
Fe1 N1 C2 C1 172.5(4) . . . . ?
Fe1 N1 C2 C4 -4.8(7) . . . . ?
Fe1 N3 C4 C2 1.7(8) . . . . ?
Fe1 N3 C4 C5 -177.6(5) . . . . ?
Fe1 N3 C8 C7 176.5(6) . . . . ?
Fe1 N3 C8 C9 -2.9(8) . . . . ?
Fe1 N4 C9 C8 0.8(8) . . . . ?
Fe1 N4 C9 C10 -178.3(6) . . . . ?
Fe1 N4 C13 C12 179.1(6) . . . . ?
Fe1 N32 C93 C91 169.8(4) . . . . ?
Fe1 N32 C93 C104 -8.1(7) . . . . ?
Fe1 N35 C104 C93 4.4(7) . . . . ?
Fe1 N35 C104 C105 -173.5(5) . . . . ?
Fe1 N35 C108 C107 174.6(5) . . . . ?
Fe1 N35 C108 C109 -4.1(7) . . . . ?
Fe1 N36 C109 C108 -3.3(8) . . . . ?
Fe1 N36 C109 C110 176.3(6) . . . . ?
Fe1 N36 C113 C112 -177.3(6) . . . . ?
Fe2 N12 C33 C31 172.2(4) . . . . ?
Fe2 N12 C33 C44 -4.2(7) . . . . ?
Fe2 N15 C44 C33 4.8(7) . . . . ?
Fe2 N15 C44 C45 -175.2(5) . . . . ?
Fe2 N15 C48 C47 175.6(5) . . . . ?
Fe2 N15 C48 C49 -3.7(8) . . . . ?
Fe2 N16 C49 C48 -3.9(8) . . . . ?
Fe2 N16 C49 C50 177.6(6) . . . . ?
Fe2 N16 C53 C52 -178.6(6) . . . . ?
Fe2 N21 N22 C63 -172.1(5) . . . . ?
Fe2 N21 N22 Fe3 37.1(15) . . . . ?
Fe2 N21 C62 C61 173.2(4) . . . . ?
Fe2 N21 C62 C64 -5.7(7) . . . . ?
Fe2 N23 C64 C62 2.9(7) . . . . ?
Fe2 N23 C64 C65 -178.5(5) . . . . ?
Fe2 N23 C68 C67 178.8(5) . . . . ?
Fe2 N23 C68 C69 -1.7(7) . . . . ?
Fe2 N24 C69 C68 -3.1(7) . . . . ?
Fe2 N24 C69 C70 178.6(6) . . . . ?
Fe2 N24 C73 C72 -176.9(5) . . . . ?
N1 Fe1 N3 C4 -3.4(5) . . . . ?
N1 Fe1 N3 C8 -177.2(6) . . . . ?
N1 Fe1 N35 C104 -98.9(5) . . . . ?
N1 Fe1 N35 C108 88.7(5) . . . . ?
N1 N2 C3 C1 -2.6(7) . . . . ?
N1 N2 C3 C14 179.0(6) . . . . ?
N1 C2 C4 N3 2.0(8) . . . . ?
N1 C2 C4 C5 -178.7(6) . . . . ?
N2 N1 C2 C1 -1.5(7) . . . . ?
N2 N1 C2 C4 -178.8(5) . . . . ?
N2 C3 C14 N5 37.0(9) . . . . ?
N2 C3 C14 C15 -138.9(7) . . . . ?
N3 C4 C5 C6 2.8(11) . . . . ?
N3 C8 C9 N4 1.1(9) . . . . ?
N3 C8 C9 C10 -179.7(7) . . . . ?
N4 Fe1 N3 C4 176.6(6) . . . . ?
N4 Fe1 N3 C8 2.7(5) . . . . ?
N4 Fe1 N35 C104 82.1(5) . . . . ?
N4 Fe1 N35 C108 -90.2(5) . . . . ?
N4 C9 C10 C11 -1.8(12) . . . . ?
N5 C14 C15 C16 -0.5(11) . . . . ?
N5 C18 C19 N6 -16.8(9) . . . . ?
N5 C18 C19 C20 164.9(6) . . . . ?
N6 C19 C20 C21 -1.7(11) . . . . ?
N11 N12 C33 C31 -2.2(7) . . . . ?
N11 N12 C33 C44 -178.6(5) . . . . ?
N11 C32 C34 N13 30.2(9) . . . . ?
N11 C32 C34 C35 -149.0(6) . . . . ?
N12 Fe2 N15 C44 -5.6(5) . . . . ?
N12 Fe2 N15 C48 -177.3(5) . . . . ?
N12 Fe2 N23 C64 -98.6(5) . . . . ?
N12 Fe2 N23 C68 86.4(5) . . . . ?
N12 N11 C32 C31 -1.1(7) . . . . ?
N12 N11 C32 C34 179.4(6) . . . . ?
N12 C33 C44 N15 -0.2(8) . . . . ?
N12 C33 C44 C45 179.8(7) . . . . ?
N13 C34 C35 C36 -0.7(10) . . . . ?
N13 C38 C39 N14 -2.4(10) . . . . ?
N13 C38 C39 C40 -179.8(6) . . . . ?
N14 C39 C40 C41 0.3(12) . . . . ?
N15 C44 C45 C46 1.9(10) . . . . ?
N15 C48 C49 N16 4.7(9) . . . . ?
N15 C48 C49 C50 -176.8(7) . . . . ?
N16 Fe2 N15 C44 173.1(5) . . . . ?
N16 Fe2 N15 C48 1.4(5) . . . . ?
N16 Fe2 N23 C64 83.5(5) . . . . ?
N16 Fe2 N23 C68 -91.5(5) . . . . ?
N16 C49 C50 C51 0.3(13) . . . . ?
N21 Fe2 N15 C44 -99.3(5) . . . . ?
N21 Fe2 N15 C48 88.9(5) . . . . ?
N21 Fe2 N23 C64 -4.7(5) . . . . ?
N21 Fe2 N23 C68 -179.8(5) . . . . ?
N21 N22 C63 C61 -1.8(8) . . . . ?
N21 N22 C63 C74 -179.6(6) . . . . ?
N21 N22 C63 Fe3 -166.4(7) . . . . ?
N21 C62 C64 N23 1.9(8) . . . . ?
N21 C62 C64 C65 -176.5(6) . . . . ?
N22 N21 C62 C61 -3.1(7) . . . . ?
N22 N21 C62 C64 177.9(5) . . . . ?
N22 C63 C74 N25 33.7(10) . . . . ?
N22 C63 C74 C75 -145.9(7) . . . . ?
N22 C63 C74 Fe3 11.1(7) . . . . ?
N23 C64 C65 C66 1.1(10) . . . . ?
N23 C68 C69 N24 3.0(8) . . . . ?
N23 C68 C69 C70 -178.7(6) . . . . ?
N24 Fe2 N15 C44 81.4(5) . . . . ?
N24 Fe2 N15 C48 -90.3(5) . . . . ?
N24 Fe2 N23 C64 175.1(5) . . . . ?
N24 Fe2 N23 C68 0.1(5) . . . . ?
N24 C69 C70 C71 -2.9(11) . . . . ?
N25 C74 C75 C76 -3.1(12) . . . . ?
N25 C78 C79 N26 -0.1(11) . . . . ?
N25 C78 C79 C80 -178.7(7) . . . . ?
N26 C79 C80 C81 0.8(13) . . . . ?
N31 N32 C93 C91 -2.3(7) . . . . ?
N31 N32 C93 C104 179.7(5) . . . . ?
N31 C92 C94 N33 35.6(9) . . . . ?
N31 C92 C94 C95 -141.5(8) . . . . ?
N31 C92 C94 Fe3 12.0(6) . . . . ?
N32 Fe1 N3 C4 -95.6(5) . . . . ?
N32 Fe1 N3 C8 90.6(6) . . . . ?
N32 Fe1 N35 C104 -6.9(5) . . . . ?
N32 Fe1 N35 C108 -179.3(5) . . . . ?
N32 N31 C92 C91 1.2(8) . . . . ?
N32 N31 C92 C94 175.5(5) . . . . ?
N32 N31 C92 Fe3 -170.5(6) . . . . ?
N32 C93 C104 N35 2.6(8) . . . . ?
N32 C93 C104 C105 -179.6(6) . . . . ?
N33 C94 C95 C96 3.4(13) . . . . ?
N33 C98 C99A N34A -16.0(11) . . . . ?
N33 C98 C99A C10B 164.9(8) . . . . ?
N35 C104 C105 C106 -1.3(10) . . . . ?
N35 C108 C109 N36 4.6(8) . . . . ?
N35 C108 C109 C110 -175.0(7) . . . . ?
N36 Fe1 N3 C4 84.4(5) . . . . ?
N36 Fe1 N3 C8 -89.4(6) . . . . ?
N36 Fe1 N35 C104 174.5(5) . . . . ?
N36 Fe1 N35 C108 2.1(5) . . . . ?
N36 C109 C110 C111 0.1(12) . . . . ?
C1 C2 C4 N3 -174.1(8) . . . . ?
C1 C2 C4 C5 5.2(14) . . . . ?
C1 C3 C14 N5 -141.0(7) . . . . ?
C1 C3 C14 C15 43.1(11) . . . . ?
C2 N1 N2 C3 2.5(7) . . . . ?
C2 C1 C3 N2 1.5(8) . . . . ?
C2 C1 C3 C14 179.7(7) . . . . ?
C2 C4 C5 C6 -176.4(7) . . . . ?
C3 C1 C2 N1 0.0(8) . . . . ?
C3 C1 C2 C4 176.1(8) . . . . ?
C3 C14 C15 C16 175.2(7) . . . . ?
C4 N3 C8 C7 2.6(10) . . . . ?
C4 N3 C8 C9 -176.8(6) . . . . ?
C4 C5 C6 C7 -1.0(12) . . . . ?
C5 C6 C7 C8 0.2(12) . . . . ?
C6 C7 C8 N3 -1.0(12) . . . . ?
C6 C7 C8 C9 178.2(8) . . . . ?
C7 C8 C9 N4 -178.2(8) . . . . ?
C7 C8 C9 C10 1.0(13) . . . . ?
C8 N3 C4 C2 175.7(6) . . . . ?
C8 N3 C4 C5 -3.5(10) . . . . ?
C8 C9 C10 C11 179.1(8) . . . . ?
C9 N4 C13 C12 -0.6(11) . . . . ?
C9 C10 C11 C12 1.4(14) . . . . ?
C10 C11 C12 C13 -0.6(14) . . . . ?
C11 C12 C13 N4 0.2(13) . . . . ?
C13 N4 C9 C8 -179.4(6) . . . . ?
C13 N4 C9 C10 1.4(11) . . . . ?
C14 N5 C18 C17 -0.3(9) . . . . ?
C14 N5 C18 C19 177.9(6) . . . . ?
C14 C15 C16 C17 1.1(11) . . . . ?
C15 C16 C17 C18 -1.3(11) . . . . ?
C16 C17 C18 N5 1.0(10) . . . . ?
C16 C17 C18 C19 -177.2(6) . . . . ?
C17 C18 C19 N6 161.4(6) . . . . ?
C17 C18 C19 C20 -16.8(10) . . . . ?
C18 N5 C14 C3 -175.8(6) . . . . ?
C18 N5 C14 C15 0.1(10) . . . . ?
C18 C19 C20 C21 176.4(6) . . . . ?
C19 N6 C23 C22 -1.4(12) . . . . ?
C19 C20 C21 C22 0.0(11) . . . . ?
C20 C21 C22 C23 0.8(12) . . . . ?
C21 C22 C23 N6 -0.2(13) . . . . ?
C23 N6 C19 C18 -175.9(7) . . . . ?
C23 N6 C19 C20 2.4(11) . . . . ?
C31 C32 C34 N13 -149.2(7) . . . . ?
C31 C32 C34 C35 31.7(11) . . . . ?
C31 C33 C44 N15 -175.5(7) . . . . ?
C31 C33 C44 C45 4.5(13) . . . . ?
C32 N11 N12 Fe2 -170.4(5) . . . . ?
C32 N11 N12 C33 2.0(7) . . . . ?
C32 C31 C33 N12 1.5(8) . . . . ?
C32 C31 C33 C44 176.9(7) . . . . ?
C32 C34 C35 C36 178.4(6) . . . . ?
C33 C31 C32 N11 -0.3(7) . . . . ?
C33 C31 C32 C34 179.2(7) . . . . ?
C33 C44 C45 C46 -178.1(7) . . . . ?
C34 N13 C38 C37 -0.2(9) . . . . ?
C34 N13 C38 C39 176.7(6) . . . . ?
C34 C35 C36 C37 -0.4(11) . . . . ?
C35 C36 C37 C38 1.1(12) . . . . ?
C36 C37 C38 N13 -0.8(11) . . . . ?
C36 C37 C38 C39 -177.5(7) . . . . ?
C37 C38 C39 N14 174.4(7) . . . . ?
C37 C38 C39 C40 -3.0(11) . . . . ?
C38 N13 C34 C32 -178.2(6) . . . . ?
C38 N13 C34 C35 0.9(9) . . . . ?
C38 C39 C40 C41 177.7(7) . . . . ?
C39 N14 C43 C42 0.0(14) . . . . ?
C39 C40 C41 C42 0.8(13) . . . . ?
C40 C41 C42 C43 -1.4(14) . . . . ?
C41 C42 C43 N14 1.0(15) . . . . ?
C43 N14 C39 C38 -178.1(8) . . . . ?
C43 N14 C39 C40 -0.7(12) . . . . ?
C44 N15 C48 C47 4.0(10) . . . . ?
C44 N15 C48 C49 -175.4(6) . . . . ?
C44 C45 C46 C47 -0.9(11) . . . . ?
C45 C46 C47 C48 1.3(12) . . . . ?
C46 C47 C48 N15 -2.9(11) . . . . ?
C46 C47 C48 C49 176.3(7) . . . . ?
C47 C48 C49 N16 -174.6(7) . . . . ?
C47 C48 C49 C50 3.9(13) . . . . ?
C48 N15 C44 C33 176.5(6) . . . . ?
C48 N15 C44 C45 -3.5(10) . . . . ?
C48 C49 C50 C51 -178.0(8) . . . . ?
C49 N16 C53 C52 -1.5(11) . . . . ?
C49 C50 C51 C52 0.4(15) . . . . ?
C50 C51 C52 C53 -1.7(15) . . . . ?
C51 C52 C53 N16 2.3(14) . . . . ?
C53 N16 C49 C48 178.8(6) . . . . ?
C53 N16 C49 C50 0.3(11) . . . . ?
C61 C62 C64 N23 -176.6(8) . . . . ?
C61 C62 C64 C65 4.9(14) . . . . ?
C61 C63 C74 N25 -143.7(8) . . . . ?
C61 C63 C74 C75 36.7(12) . . . . ?
C61 C63 C74 Fe3 -166.3(9) . . . . ?
C62 N21 N22 C63 2.9(7) . . . . ?
C62 N21 N22 Fe3 -147.8(12) . . . . ?
C62 C61 C63 N22 -0.2(8) . . . . ?
C62 C61 C63 C74 177.5(7) . . . . ?
C62 C61 C63 Fe3 31.6(18) . . . . ?
C62 C64 C65 C66 179.4(7) . . . . ?
C63 C61 C62 N21 2.0(8) . . . . ?
C63 C61 C62 C64 -179.3(8) . . . . ?
C63 C74 C75 C76 176.4(7) . . . . ?
C64 N23 C68 C67 3.8(9) . . . . ?
C64 N23 C68 C69 -176.7(5) . . . . ?
C64 C65 C66 C67 1.0(11) . . . . ?
C65 C66 C67 C68 -0.7(11) . . . . ?
C66 C67 C68 N23 -1.7(10) . . . . ?
C66 C67 C68 C69 178.8(6) . . . . ?
C67 C68 C69 N24 -177.5(6) . . . . ?
C67 C68 C69 C70 0.8(11) . . . . ?
C68 N23 C64 C62 177.9(5) . . . . ?
C68 N23 C64 C65 -3.5(9) . . . . ?
C68 C69 C70 C71 178.9(7) . . . . ?
C69 N24 C73 C72 -0.5(10) . . . . ?
C69 C70 C71 C72 2.5(12) . . . . ?
C70 C71 C72 C73 -1.2(12) . . . . ?
C71 C72 C73 N24 0.3(11) . . . . ?
C73 N24 C69 C68 -179.8(6) . . . . ?
C73 N24 C69 C70 1.9(10) . . . . ?
C74 N25 C78 C77 -1.7(11) . . . . ?
C74 N25 C78 C79 -179.9(7) . . . . ?
C74 N25 Fe3 N22 19.4(7) . . . . ?
C74 N25 Fe3 N31 123.0(6) . . . . ?
C74 N25 Fe3 N33 -108.9(15) . . . . ?
C74 C75 C76 C77 2.1(13) . . . . ?
C75 C76 C77 C78 -1.0(14) . . . . ?
C76 C77 C78 N25 0.8(13) . . . . ?
C76 C77 C78 C79 178.9(8) . . . . ?
C77 C78 C79 N26 -178.2(8) . . . . ?
C77 C78 C79 C80 3.1(13) . . . . ?
C78 N25 C74 C63 -176.7(6) . . . . ?
C78 N25 C74 C75 2.9(10) . . . . ?
C78 N25 C74 Fe3 -146.1(9) . . . . ?
C78 N25 Fe3 N22 161.4(7) . . . . ?
C78 N25 Fe3 N31 -95.0(9) . . . . ?
C78 N25 Fe3 N33 33(2) . . . . ?
C78 C79 C80 C81 179.4(8) . . . . ?
C79 N26 C83 C82 2.2(16) . . . . ?
C79 C80 C81 C82 0.0(13) . . . . ?
C80 C81 C82 C83 0.3(14) . . . . ?
C81 C82 C83 N26 -1.5(16) . . . . ?
C83 N26 C79 C78 179.5(9) . . . . ?
C83 N26 C79 C80 -1.8(14) . . . . ?
C91 C92 C94 N33 -151.1(7) . . . . ?
C91 C92 C94 C95 31.8(11) . . . . ?
C91 C92 C94 Fe3 -174.7(8) . . . . ?
C91 C93 C104 N35 -174.7(7) . . . . ?
C91 C93 C104 C105 3.1(13) . . . . ?
C92 N31 N32 Fe1 -169.0(5) . . . . ?
C92 N31 N32 C93 0.7(7) . . . . ?
C92 C91 C93 N32 2.9(7) . . . . ?
C92 C91 C93 C104 -179.7(7) . . . . ?
C92 C94 C95 C96 -179.8(7) . . . . ?
C93 C91 C92 N31 -2.5(8) . . . . ?
C93 C91 C92 C94 -176.3(7) . . . . ?
C93 C91 C92 Fe3 20(2) . . . . ?
C93 C104 C105 C106 -178.8(6) . . . . ?
C94 N33 C98 C97 0.2(11) . . . . ?
C94 N33 C98 C99A 177.2(7) . . . . ?
C94 N33 Fe3 N22 126.2(6) . . . . ?
C94 N33 Fe3 N25 -107.0(15) . . . . ?
C94 N33 Fe3 N31 21.3(7) . . . . ?
C94 C95 C96 C97 -3.3(13) . . . . ?
C95 C96 C97 C98 1.9(13) . . . . ?
C96 C97 C98 N33 -0.4(12) . . . . ?
C96 C97 C98 C99A -177.2(8) . . . . ?
C97 C98 C99A N34A 160.9(8) . . . . ?
C97 C98 C99A C10B -18.2(12) . . . . ?
C98 N33 C94 C92 -178.7(6) . . . . ?
C98 N33 C94 C95 -1.9(12) . . . . ?
C98 N33 C94 Fe3 -146.6(9) . . . . ?
C98 N33 Fe3 N22 -94.1(9) . . . . ?
C98 N33 Fe3 N25 32.7(19) . . . . ?
C98 N33 Fe3 N31 161.0(7) . . . . ?
C98 C99A N34A C0AA -179.3(10) . . . . ?
C98 C99A C10B C11A 179.1(10) . . . . ?
C99A N34A C0AA C12A -0.8(19) . . . . ?
C11A C12A C0AA N34A 2(2) . . . . ?
C12A C11A C10B C99A 1.2(19) . . . . ?
N34A C99A C10B C11A 0.0(16) . . . . ?
C10B C99A N34A C0AA -0.2(15) . . . . ?
C10B C11A C12A C0AA -2(2) . . . . ?
C104 N35 C108 C107 2.2(9) . . . . ?
C104 N35 C108 C109 -176.6(6) . . . . ?
C104 C105 C106 C107 2.5(11) . . . . ?
C105 C106 C107 C108 -1.4(11) . . . . ?
C106 C107 C108 N35 -0.9(11) . . . . ?
C106 C107 C108 C109 177.5(7) . . . . ?
C107 C108 C109 N36 -174.0(7) . . . . ?
C107 C108 C109 C110 6.4(12) . . . . ?
C108 N35 C104 C93 176.8(5) . . . . ?
C108 N35 C104 C105 -1.1(9) . . . . ?
C108 C109 C110 C111 179.7(7) . . . . ?
C109 N36 C113 C112 -1.3(11) . . . . ?
C109 C110 C111 C112 1.3(13) . . . . ?
C110 C111 C112 C113 -2.6(14) . . . . ?
C111 C112 C113 N36 2.6(13) . . . . ?
C113 N36 C109 C108 -179.7(6) . . . . ?
C113 N36 C109 C110 -0.1(11) . . . . ?
Fe3 N22 C63 C61 164.6(6) . . . . ?
Fe3 N22 C63 C74 -13.3(8) . . . . ?
Fe3 N25 C74 C63 -30.5(8) . . . . ?
Fe3 N25 C74 C75 149.0(8) . . . . ?
Fe3 N25 C78 C77 -137.1(9) . . . . ?
Fe3 N25 C78 C79 44.7(12) . . . . ?
Fe3 N31 N32 Fe1 34.7(17) . . . . ?
Fe3 N31 N32 C93 -155.6(13) . . . . ?
Fe3 N31 C92 C91 171.7(6) . . . . ?
Fe3 N31 C92 C94 -13.9(7) . . . . ?
Fe3 N33 C94 C92 -32.2(8) . . . . ?
Fe3 N33 C94 C95 144.7(9) . . . . ?
Fe3 N33 C98 C97 -133.8(9) . . . . ?
Fe3 N33 C98 C99A 43.1(11) . . . . ?
Fe3 C63 C74 N25 22.6(6) . . . . ?
Fe3 C63 C74 C75 -157.0(8) . . . . ?
Fe3 C74 C75 C76 52(2) . . . . ?
Fe3 C92 C94 N33 23.6(6) . . . . ?
Fe3 C92 C94 C95 -153.5(8) . . . . ?
Fe3 C94 C95 C96 66.3(18) . . . . ?
