#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:16:32 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709882.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_7709882
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 0.674
_diffrn_measured_fraction_theta_max 0.843
_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  0.3116
_diffrn_reflns_av_unetI/netI     0.3707
_diffrn_reflns_Laue_measured_fraction_full 0.674
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121706
_diffrn_reflns_point_group_measured_fraction_full 0.674
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        23.013
_diffrn_reflns_theta_max         23.013
_diffrn_reflns_theta_min         1.775
_diffrn_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         0.712
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         8341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.2511
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1359P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.2003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4993
_reflns_number_total             8341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04255f3.cif
_cod_data_source_block           tr_2013_fe3_200k_50ps
_cod_database_code               7709882
_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 0.50273(5) 0.17477(6) 0.26768(4) 0.0662(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48449(4) 0.59025(7) 0.23139(4) 0.0610(4) Uani 1 1 d . . . . .
N1 N 0.4957(3) 0.2470(3) 0.2059(2) 0.0637(16) Uani 1 1 d . . . . .
N2 N 0.4513(3) 0.2877(4) 0.1666(2) 0.0629(16) Uani 1 1 d . . . . .
H2 H 0.413956 0.293544 0.166246 0.075 Uiso 1 1 calc R . . . .
N3 N 0.5822(3) 0.1738(4) 0.2698(3) 0.0703(16) Uani 1 1 d . . . . .
N4 N 0.5374(3) 0.1012(4) 0.3305(3) 0.0764(17) Uani 1 1 d . . . . .
N5 N 0.3879(3) 0.4159(4) 0.0888(2) 0.0619(15) Uani 1 1 d . . . . .
N6 N 0.2935(3) 0.4952(4) 0.1034(3) 0.0804(18) Uani 1 1 d . . . . .
N11 N 0.3912(3) 0.4406(4) 0.1985(2) 0.0604(15) Uani 1 1 d . . . . .
H11 H 0.394199 0.424654 0.167337 0.072 Uiso 1 1 calc R . . . .
N12 N 0.4256(2) 0.5017(3) 0.2309(2) 0.0543(14) Uani 1 1 d . . . . .
N13 N 0.3253(3) 0.2866(4) 0.1573(3) 0.0681(16) Uani 1 1 d . . . . .
N14 N 0.3579(4) 0.1897(5) 0.0885(3) 0.097(2) Uani 1 1 d . . . . .
N15 N 0.4793(3) 0.6095(4) 0.3005(2) 0.0622(15) Uani 1 1 d . . . . .
N16 N 0.5405(3) 0.6880(4) 0.2548(3) 0.0676(16) Uani 1 1 d . . . . .
N21 N 0.5533(3) 0.5114(4) 0.2482(3) 0.0620(15) Uani 1 1 d . . . . .
N22 N 0.5921(3) 0.4715(4) 0.2920(2) 0.0630(15) Uani 1 1 d . . . . .
N23 N 0.4888(3) 0.5769(4) 0.1620(2) 0.0572(15) Uani 1 1 d . . . . .
N24 N 0.4177(3) 0.6638(3) 0.1901(3) 0.0632(15) Uani 1 1 d . . . . .
N25 N 0.6676(3) 0.3405(4) 0.3570(3) 0.0788(18) Uani 1 1 d . . . . .
N26 N 0.6342(5) 0.2579(6) 0.4287(3) 0.115(3) Uani 1 1 d . . . . .
N31 N 0.5408(3) 0.3306(4) 0.3439(3) 0.0662(16) Uani 1 1 d . . . . .
N32 N 0.5015(3) 0.2716(4) 0.3148(2) 0.0599(15) Uani 1 1 d . . . . .
N33 N 0.5904(3) 0.4863(4) 0.4013(2) 0.0734(17) Uani 1 1 d . . . . .
N35 N 0.4232(3) 0.1670(4) 0.2674(3) 0.0633(15) Uani 1 1 d . . . . .
N36 N 0.4751(3) 0.0780(4) 0.2192(2) 0.0693(16) Uani 1 1 d . . . . .
C1 C 0.5312(4) 0.3014(5) 0.1430(3) 0.072(2) Uani 1 1 d . . . . .
H1 H 0.557262 0.316767 0.123901 0.087 Uiso 1 1 calc R . . . .
C2 C 0.5465(4) 0.2569(5) 0.1925(4) 0.068(2) Uani 1 1 d . . . . .
C3 C 0.4704(4) 0.3181(5) 0.1282(3) 0.0640(19) Uani 1 1 d . . . . .
C4 C 0.5975(4) 0.2144(5) 0.2311(4) 0.074(2) Uani 1 1 d . . . . .
C5 C 0.6546(5) 0.2126(5) 0.2293(3) 0.086(2) Uani 1 1 d . . . . .
H5 H 0.663988 0.242827 0.201703 0.103 Uiso 1 1 calc R . . . .
C6 C 0.6986(4) 0.1654(6) 0.2690(5) 0.104(3) Uani 1 1 d . . . . .
H6 H 0.739138 0.163657 0.269494 0.125 Uiso 1 1 calc R . . . .
C7 C 0.6830(4) 0.1213(6) 0.3076(4) 0.088(2) Uani 1 1 d . . . . .
H7 H 0.712640 0.087508 0.334401 0.105 Uiso 1 1 calc R . . . .
C8 C 0.6254(4) 0.1257(5) 0.3077(4) 0.076(2) Uani 1 1 d . . . . .
C9 C 0.5971(5) 0.0842(5) 0.3439(3) 0.085(3) Uani 1 1 d . . . . .
C10 C 0.6296(4) 0.0307(6) 0.3863(4) 0.095(3) Uani 1 1 d . . . . .
H10 H 0.671203 0.018651 0.393302 0.113 Uiso 1 1 calc R . . . .
C11 C 0.6002(5) -0.0044(6) 0.4178(4) 0.106(3) Uani 1 1 d . . . . .
H11A H 0.621526 -0.040771 0.447750 0.127 Uiso 1 1 calc R . . . .
C12 C 0.5406(6) 0.0128(6) 0.4061(4) 0.107(3) Uani 1 1 d . . . . .
H12 H 0.519694 -0.011343 0.427793 0.129 Uiso 1 1 calc R . . . .
C13 C 0.5100(4) 0.0663(5) 0.3620(3) 0.088(2) Uani 1 1 d . . . . .
H13 H 0.468211 0.078193 0.354182 0.106 Uiso 1 1 calc R . . . .
C14 C 0.4295(4) 0.3644(5) 0.0806(3) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.4321(4) 0.3482(5) 0.0295(3) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.461728 0.310063 0.024863 0.083 Uiso 1 1 calc R . . . .
C16 C 0.3906(4) 0.3891(5) -0.0138(3) 0.074(2) Uani 1 1 d . . . . .
H16 H 0.391717 0.381022 -0.049337 0.088 Uiso 1 1 calc R . . . .
C17 C 0.3480(4) 0.4409(5) -0.0065(3) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.318353 0.468007 -0.036896 0.087 Uiso 1 1 calc R . . . .
C18 C 0.3476(4) 0.4544(5) 0.0458(3) 0.0641(19) Uani 1 1 d . . . . .
C19 C 0.3004(4) 0.5094(5) 0.0557(3) 0.070(2) Uani 1 1 d . . . . .
C20 C 0.2655(4) 0.5661(6) 0.0183(3) 0.081(2) Uani 1 1 d . . . . .
H20 H 0.271841 0.575333 -0.015010 0.097 Uiso 1 1 calc R . . . .
C21 C 0.2213(4) 0.6094(6) 0.0294(4) 0.091(2) Uani 1 1 d . . . . .
H21 H 0.196204 0.649334 0.003505 0.109 Uiso 1 1 calc R . . . .
C22 C 0.2122(4) 0.5966(6) 0.0774(4) 0.094(3) Uani 1 1 d . . . . .
H22 H 0.181190 0.626760 0.085495 0.112 Uiso 1 1 calc R . . . .
C23 C 0.2491(4) 0.5390(6) 0.1131(4) 0.095(3) Uani 1 1 d . . . . .
H23 H 0.243254 0.529217 0.146668 0.114 Uiso 1 1 calc R . . . .
C31 C 0.3613(3) 0.4442(5) 0.2678(3) 0.0625(19) Uani 1 1 d . . . . .
H31 H 0.340783 0.432898 0.292387 0.075 Uiso 1 1 calc R . . . .
C32 C 0.3514(3) 0.4063(5) 0.2189(3) 0.0636(19) Uani 1 1 d . . . . .
C33 C 0.4072(3) 0.5025(5) 0.2741(3) 0.0587(18) Uani 1 1 d . . . . .
C34 C 0.3088(4) 0.3393(5) 0.1892(3) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.2523(4) 0.3350(5) 0.1946(3) 0.078(2) Uani 1 1 d . . . . .
H35 H 0.241945 0.374080 0.217965 0.094 Uiso 1 1 calc R . . . .
C36 C 0.2123(4) 0.2741(6) 0.1658(4) 0.084(2) Uani 1 1 d . . . . .
H36 H 0.173368 0.269650 0.168853 0.101 Uiso 1 1 calc R . . . .
C37 C 0.2284(4) 0.2196(5) 0.1327(3) 0.082(2) Uani 1 1 d . . . . .
H37 H 0.200443 0.176747 0.112417 0.098 Uiso 1 1 calc R . . . .
C38 C 0.2855(4) 0.2255(5) 0.1279(3) 0.073(2) Uani 1 1 d . . . . .
C39 C 0.3044(5) 0.1708(5) 0.0913(3) 0.077(2) Uani 1 1 d . . . . .
C40 C 0.2667(5) 0.1103(6) 0.0595(4) 0.094(3) Uani 1 1 d . . . . .
H40 H 0.227458 0.100470 0.060837 0.113 Uiso 1 1 calc R . . . .
C41 C 0.2875(5) 0.0638(6) 0.0252(4) 0.105(3) Uani 1 1 d . . . . .
H41 H 0.262499 0.019586 0.002994 0.126 Uiso 1 1 calc R . . . .
C42 C 0.3434(5) 0.0794(6) 0.0221(4) 0.103(3) Uani 1 1 d . . . . .
H42 H 0.358326 0.046908 -0.001335 0.124 Uiso 1 1 calc R . . . .
C43 C 0.3762(5) 0.1442(7) 0.0546(5) 0.111(3) Uani 1 1 d . . . . .
H43 H 0.414838 0.157516 0.052740 0.133 Uiso 1 1 calc R . . . .
C44 C 0.4392(4) 0.5647(5) 0.3157(3) 0.0641(19) Uani 1 1 d . . . . .
C45 C 0.4303(3) 0.5820(5) 0.3630(3) 0.075(2) Uani 1 1 d . . . . .
H45 H 0.401420 0.550231 0.373158 0.090 Uiso 1 1 calc R . . . .
C46 C 0.4647(4) 0.6475(6) 0.3960(3) 0.082(2) Uani 1 1 d . . . . .
H46 H 0.459867 0.660210 0.429625 0.098 Uiso 1 1 calc R . . . .
C47 C 0.5052(4) 0.6935(5) 0.3808(3) 0.079(2) Uani 1 1 d . . . . .
H47 H 0.529056 0.737938 0.403607 0.095 Uiso 1 1 calc R . . . .
C48 C 0.5110(4) 0.6748(5) 0.3314(3) 0.072(2) Uani 1 1 d . . . . .
C49 C 0.5494(4) 0.7174(5) 0.3058(3) 0.072(2) Uani 1 1 d . . . . .
C50 C 0.5884(4) 0.7847(6) 0.3288(4) 0.093(3) Uani 1 1 d . . . . .
H50 H 0.593027 0.805084 0.364256 0.112 Uiso 1 1 calc R . . . .
C51 C 0.6204(5) 0.8221(6) 0.3000(4) 0.114(3) Uani 1 1 d . . . . .
H51 H 0.648296 0.867931 0.315523 0.137 Uiso 1 1 calc R . . . .
C52 C 0.6116(4) 0.7927(6) 0.2488(4) 0.107(3) Uani 1 1 d . . . . .
H52 H 0.632970 0.818750 0.228091 0.129 Uiso 1 1 calc R . . . .
C53 C 0.5721(4) 0.7258(5) 0.2271(3) 0.084(2) Uani 1 1 d . . . . .
H53 H 0.566927 0.705474 0.191561 0.100 Uiso 1 1 calc R . . . .
C61 C 0.6243(4) 0.4466(5) 0.2244(3) 0.071(2) Uani 1 1 d . . . . .
H61 H 0.647651 0.427455 0.203549 0.086 Uiso 1 1 calc R . . . .
C62 C 0.5724(4) 0.4939(5) 0.2072(3) 0.0638(19) Uani 1 1 d . . . . .
C63 C 0.6356(4) 0.4325(5) 0.2782(3) 0.075(2) Uani 1 1 d . . . . .
C64 C 0.5339(4) 0.5306(4) 0.1553(3) 0.063(2) Uani 1 1 d . . . . .
C65 C 0.5389(4) 0.5218(5) 0.1045(3) 0.069(2) Uani 1 1 d . . . . .
H65 H 0.570539 0.488711 0.099381 0.083 Uiso 1 1 calc R . . . .
C66 C 0.4963(4) 0.5629(5) 0.0625(4) 0.077(2) Uani 1 1 d . . . . .
H66 H 0.498432 0.557839 0.027160 0.092 Uiso 1 1 calc R . . . .
C67 C 0.4512(4) 0.6106(5) 0.0686(3) 0.068(2) Uani 1 1 d . . . . .
H67 H 0.421609 0.638323 0.038476 0.082 Uiso 1 1 calc R . . . .
C68 C 0.4499(4) 0.6173(5) 0.1205(3) 0.0600(18) Uani 1 1 d . . . . .
C69 C 0.4066(4) 0.6677(5) 0.1365(3) 0.069(2) Uani 1 1 d . . . . .
C70 C 0.3599(5) 0.7154(5) 0.1023(3) 0.083(2) Uani 1 1 d . . . . .
H70 H 0.354224 0.718610 0.064650 0.100 Uiso 1 1 calc R . . . .
C71 C 0.3211(4) 0.7590(6) 0.1220(4) 0.098(3) Uani 1 1 d . . . . .
H71 H 0.287456 0.790930 0.098444 0.117 Uiso 1 1 calc R . . . .
C72 C 0.3329(5) 0.7546(5) 0.1781(4) 0.089(2) Uani 1 1 d . . . . .
H72 H 0.307359 0.784433 0.193365 0.107 Uiso 1 1 calc R . . . .
C73 C 0.3801(4) 0.7085(5) 0.2101(3) 0.077(2) Uani 1 1 d . . . . .
H73 H 0.387812 0.706716 0.248168 0.092 Uiso 1 1 calc R . . . .
C74 C 0.6829(4) 0.3835(6) 0.3194(4) 0.081(2) Uani 1 1 d . . . . .
C75 C 0.7409(5) 0.3819(6) 0.3183(4) 0.101(3) Uani 1 1 d . . . . .
H75 H 0.749930 0.410132 0.289842 0.121 Uiso 1 1 calc R . . . .
C76 C 0.7859(4) 0.3384(7) 0.3595(5) 0.108(3) Uani 1 1 d . . . . .
H76 H 0.826684 0.338140 0.360681 0.129 Uiso 1 1 calc R . . . .
C77 C 0.7703(5) 0.2964(6) 0.3978(4) 0.101(3) Uani 1 1 d . . . . .
H77 H 0.800325 0.265283 0.425847 0.121 Uiso 1 1 calc R . . . .
C78 C 0.7119(5) 0.2981(6) 0.3969(4) 0.085(3) Uani 1 1 d . . . . .
C79 C 0.6927(5) 0.2519(6) 0.4364(4) 0.087(3) Uani 1 1 d . . . . .
C80 C 0.7304(4) 0.2066(6) 0.4796(4) 0.096(3) Uani 1 1 d . . . . .
H80 H 0.772476 0.202811 0.485137 0.116 Uiso 1 1 calc R . . . .
C81 C 0.7084(6) 0.1672(6) 0.5145(4) 0.103(3) Uani 1 1 d . . . . .
H81 H 0.734908 0.135032 0.544383 0.124 Uiso 1 1 calc R . . . .
C82 C 0.6489(6) 0.1729(6) 0.5074(4) 0.106(3) Uani 1 1 d . . . . .
H82 H 0.632529 0.146577 0.531866 0.128 Uiso 1 1 calc R . . . .
C83 C 0.6136(5) 0.2189(8) 0.4629(5) 0.127(4) Uani 1 1 d . . . . .
H83 H 0.571391 0.222767 0.456378 0.152 Uiso 1 1 calc R . . . .
C91 C 0.4608(4) 0.3391(5) 0.3688(3) 0.068(2) Uani 1 1 d . . . . .
H91 H 0.433921 0.355122 0.387000 0.082 Uiso 1 1 calc R . . . .
C92 C 0.5169(4) 0.3713(5) 0.3762(3) 0.070(2) Uani 1 1 d . . . . .
C93 C 0.4523(4) 0.2781(5) 0.3289(3) 0.064(2) Uani 1 1 d . . . . .
C94 C 0.5527(4) 0.4371(5) 0.4170(3) 0.073(2) Uani 1 1 d . . . . .
C95 C 0.5469(4) 0.4412(6) 0.4659(4) 0.096(3) Uani 1 1 d . . . . .
H95 H 0.520746 0.402831 0.475554 0.115 Uiso 1 1 calc R . . . .
C96 C 0.5810(5) 0.5042(7) 0.5018(3) 0.104(3) Uani 1 1 d . . . . .
H96 H 0.576887 0.512005 0.536174 0.125 Uiso 1 1 calc R . . . .
C97 C 0.6198(4) 0.5541(6) 0.4874(4) 0.091(3) Uani 1 1 d . . . . .
H97 H 0.644219 0.595981 0.512154 0.110 Uiso 1 1 calc R . . . .
C98 C 0.6241(4) 0.5444(6) 0.4368(3) 0.076(2) Uani 1 1 d . . . . .
C99A C 0.6678(4) 0.5941(6) 0.4213(4) 0.085(2) Uani 1 1 d . . . . .
C11A C 0.7342(6) 0.7105(8) 0.4307(5) 0.146(5) Uani 1 1 d . . . . .
H11B H 0.752869 0.761849 0.449403 0.175 Uiso 1 1 calc R . . . .
C12A C 0.7484(5) 0.6833(8) 0.3890(5) 0.129(4) Uani 1 1 d . . . . .
H12A H 0.776930 0.713286 0.377320 0.154 Uiso 1 1 calc R . . . .
N34A N 0.6817(4) 0.5663(5) 0.3795(3) 0.126(3) Uani 1 1 d . . . . .
C10B C 0.6944(6) 0.6683(6) 0.4476(4) 0.116(3) Uani 1 1 d . . . . .
H10B H 0.684847 0.689716 0.477552 0.140 Uiso 1 1 calc R . . . .
C104 C 0.4050(4) 0.2176(5) 0.3003(3) 0.0614(19) Uani 1 1 d . . . . .
C105 C 0.3486(4) 0.2084(5) 0.3044(3) 0.074(2) Uani 1 1 d . . . . .
H105 H 0.336252 0.245451 0.327522 0.089 Uiso 1 1 calc R . . . .
C106 C 0.3113(4) 0.1460(6) 0.2750(4) 0.084(2) Uani 1 1 d . . . . .
H106 H 0.272327 0.138552 0.277422 0.100 Uiso 1 1 calc R . . . .
C107 C 0.3295(4) 0.0924(5) 0.2412(3) 0.085(2) Uani 1 1 d . . . . .
H107 H 0.302859 0.048898 0.219992 0.102 Uiso 1 1 calc R . . . .
C108 C 0.3860(4) 0.1026(5) 0.2385(3) 0.068(2) Uani 1 1 d . . . . .
C109 C 0.4165(5) 0.0530(5) 0.2083(3) 0.076(2) Uani 1 1 d . . . . .
C110 C 0.3893(4) -0.0117(6) 0.1722(4) 0.096(3) Uani 1 1 d . . . . .
H110 H 0.348112 -0.027425 0.164765 0.115 Uiso 1 1 calc R . . . .
C111 C 0.4240(6) -0.0528(6) 0.1473(4) 0.108(3) Uani 1 1 d . . . . .
H111 H 0.406794 -0.098631 0.122286 0.130 Uiso 1 1 calc R . . . .
C112 C 0.4830(5) -0.0289(7) 0.1578(4) 0.108(3) Uani 1 1 d . . . . .
H112 H 0.506842 -0.057347 0.140287 0.129 Uiso 1 1 calc R . . . .
C113 C 0.5065(4) 0.0363(5) 0.1939(3) 0.084(2) Uani 1 1 d . . . . .
H113 H 0.547594 0.052706 0.201460 0.101 Uiso 1 1 calc R . . . .
B1 B 0.5415(6) 0.8014(8) 0.0823(5) 0.098(3) Uani 1 1 d . . . . .
F11 F 0.4914(3) 0.7985(3) 0.0954(3) 0.139(2) Uani 1 1 d . . . . .
F12 F 0.5274(5) 0.7992(6) 0.0299(3) 0.253(6) Uani 1 1 d . . . . .
F13 F 0.5787(2) 0.7322(3) 0.1057(2) 0.1138(16) Uani 1 1 d . . . . .
F14 F 0.5701(3) 0.8762(4) 0.1043(3) 0.160(3) Uani 1 1 d . . . . .
B2 B 0.7908(6) 0.9140(10) 0.3682(5) 0.105(4) Uani 1 1 d . . . . .
F21 F 0.7487(2) 0.9123(3) 0.39199(19) 0.1093(16) Uani 1 1 d . . . . .
F22 F 0.8408(3) 0.8744(5) 0.3978(4) 0.211(4) Uani 1 1 d . . . . .
F23 F 0.7680(4) 0.8774(5) 0.3195(3) 0.209(4) Uani 1 1 d . . . . .
F24 F 0.8069(2) 0.9977(4) 0.3640(2) 0.1168(16) Uani 1 1 d . . . . .
B3 B 0.2147(5) 0.9296(7) 0.1317(4) 0.078(3) Uani 1 1 d . . . . .
F31 F 0.1674(3) 0.8780(4) 0.1173(2) 0.142(2) Uani 1 1 d . . . . .
F32 F 0.2511(2) 0.9131(3) 0.18390(19) 0.0948(13) Uani 1 1 d . . . . .
F33 F 0.2461(2) 0.9249(3) 0.09744(18) 0.0924(14) Uani 1 1 d . . . . .
F34 F 0.1938(2) 1.0137(3) 0.1313(2) 0.1182(18) Uani 1 1 d . . . . .
B0AA B 0.5538(6) 0.8032(9) 0.5133(5) 0.101(3) Uani 1 1 d . . . . .
F5 F 0.4987(5) 0.8491(7) 0.4803(4) 0.230(4) Uani 1 1 d . . . . .
F6 F 0.5273(4) 0.7303(4) 0.5110(2) 0.163(3) Uani 1 1 d . . . . .
F1 F 0.5703(3) 0.8407(4) 0.5607(2) 0.152(2) Uani 1 1 d . . . . .
F2 F 0.5866(3) 0.8141(4) 0.4829(2) 0.150(3) Uani 1 1 d . . . . .
C0AA C 0.7207(6) 0.6122(9) 0.3647(5) 0.151(5) Uani 1 1 d . . . . .
H0AA H 0.729391 0.592223 0.333974 0.181 Uiso 1 1 calc R . . . .
Fe3 Fe 0.6102(6) 0.4098(9) 0.3610(5) 0.082(7) Uani 0.085(4) 1 d . . . . .
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 160.7(3) . . ?
N1 Fe1 N32 94.6(2) . . ?
N3 Fe1 N1 79.3(3) . . ?
N3 Fe1 N4 81.5(3) . . ?
N3 Fe1 N32 103.3(3) . . ?
N3 Fe1 N35 175.7(3) . . ?
N3 Fe1 N36 96.6(3) . . ?
N4 Fe1 N32 90.0(2) . . ?
N35 Fe1 N1 104.2(3) . . ?
N35 Fe1 N4 95.0(3) . . ?
N35 Fe1 N32 79.1(3) . . ?
N35 Fe1 N36 81.0(3) . . ?
N36 Fe1 N1 88.8(2) . . ?
N36 Fe1 N4 93.2(3) . . ?
N36 Fe1 N32 160.1(3) . . ?
N12 Fe2 N16 160.9(3) . . ?
N12 Fe2 N21 95.9(2) . . ?
N15 Fe2 N12 79.9(3) . . ?
N15 Fe2 N16 81.0(3) . . ?
N15 Fe2 N21 102.2(3) . . ?
N15 Fe2 N24 97.5(3) . . ?
N21 Fe2 N16 89.5(2) . . ?
N23 Fe2 N12 101.7(2) . . ?
N23 Fe2 N15 177.2(3) . . ?
N23 Fe2 N16 97.3(2) . . ?
N23 Fe2 N21 79.9(3) . . ?
N23 Fe2 N24 80.4(3) . . ?
N24 Fe2 N12 88.1(2) . . ?
N24 Fe2 N16 93.0(2) . . ?
N24 Fe2 N21 160.3(3) . . ?
N2 N1 Fe1 136.9(5) . . ?
N2 N1 C2 105.5(6) . . ?
C2 N1 Fe1 117.3(5) . . ?
N1 N2 H2 124.2 . . ?
C3 N2 N1 111.5(6) . . ?
C3 N2 H2 124.2 . . ?
C4 N3 Fe1 120.7(6) . . ?
C4 N3 C8 118.3(7) . . ?
C8 N3 Fe1 120.7(6) . . ?
C9 N4 Fe1 115.1(6) . . ?
C13 N4 Fe1 128.1(6) . . ?
C13 N4 C9 116.7(7) . . ?
C18 N5 C14 118.1(6) . . ?
C19 N6 C23 117.2(7) . . ?
N12 N11 H11 124.1 . . ?
N12 N11 C32 111.9(5) . . ?
C32 N11 H11 124.1 . . ?
N11 N12 Fe2 140.3(5) . . ?
N11 N12 C33 104.0(5) . . ?
C33 N12 Fe2 115.4(5) . . ?
C34 N13 C38 119.1(7) . . ?
C43 N14 C39 117.9(8) . . ?
C44 N15 Fe2 120.0(5) . . ?
C44 N15 C48 120.3(6) . . ?
C48 N15 Fe2 119.3(5) . . ?
C49 N16 Fe2 114.8(5) . . ?
C53 N16 Fe2 127.2(5) . . ?
C53 N16 C49 117.9(6) . . ?
N22 N21 Fe2 137.9(5) . . ?
C62 N21 Fe2 115.7(6) . . ?
C62 N21 N22 106.2(5) . . ?
N21 N22 C63 109.2(6) . . ?
N21 N22 Fe3 151.4(6) . . ?
C63 N22 Fe3 95.5(7) . . ?
C64 N23 Fe2 120.3(5) . . ?
C68 N23 Fe2 119.7(5) . . ?
C68 N23 C64 119.9(6) . . ?
C69 N24 Fe2 115.7(5) . . ?
C69 N24 C73 118.1(7) . . ?
C73 N24 Fe2 126.2(5) . . ?
C74 N25 C78 118.2(8) . . ?
C74 N25 Fe3 99.2(7) . . ?
C78 N25 Fe3 130.0(7) . . ?
C83 N26 C79 118.8(9) . . ?
N32 N31 C92 108.7(6) . . ?
N32 N31 Fe3 155.9(7) . . ?
C92 N31 Fe3 94.0(7) . . ?
N31 N32 Fe1 136.5(6) . . ?
N31 N32 C93 106.6(6) . . ?
C93 N32 Fe1 116.3(6) . . ?
C94 N33 Fe3 99.0(7) . . ?
C98 N33 C94 117.4(7) . . ?
C98 N33 Fe3 130.7(8) . . ?
C104 N35 Fe1 120.5(6) . . ?
C104 N35 C108 119.3(6) . . ?
C108 N35 Fe1 119.7(5) . . ?
C109 N36 Fe1 116.0(5) . . ?
C113 N36 Fe1 126.2(6) . . ?
C113 N36 C109 117.6(7) . . ?
C2 C1 H1 127.6 . . ?
C3 C1 H1 127.6 . . ?
C3 C1 C2 104.9(7) . . ?
N1 C2 C1 109.3(7) . . ?
N1 C2 C4 111.1(7) . . ?
C1 C2 C4 139.4(8) . . ?
N2 C3 C1 108.7(7) . . ?
N2 C3 C14 121.5(7) . . ?
C1 C3 C14 129.8(8) . . ?
N3 C4 C2 111.5(7) . . ?
N3 C4 C5 123.2(8) . . ?
C5 C4 C2 125.3(9) . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(8) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(8) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(8) . . ?
C8 C7 H7 119.8 . . ?
N3 C8 C9 108.2(8) . . ?
C7 C8 N3 120.9(8) . . ?
C7 C8 C9 130.9(10) . . ?
N4 C9 C8 114.4(8) . . ?
N4 C9 C10 123.9(9) . . ?
C10 C9 C8 121.7(10) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.1(9) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 C10 119.5(9) . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(9) . . ?
C13 C12 H12 120.3 . . ?
N4 C13 C12 122.2(9) . . ?
N4 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
N5 C14 C3 116.6(6) . . ?
N5 C14 C15 123.3(7) . . ?
C15 C14 C3 119.9(8) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.4(7) . . ?
C16 C15 H15 121.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(7) . . ?
C18 C17 H17 120.2 . . ?
N5 C18 C17 121.3(7) . . ?
N5 C18 C19 117.2(7) . . ?
C17 C18 C19 121.4(8) . . ?
N6 C19 C18 114.6(7) . . ?
N6 C19 C20 122.7(7) . . ?
C20 C19 C18 122.6(8) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(8) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(8) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117.5(8) . . ?
C23 C22 H22 121.3 . . ?
N6 C23 C22 123.2(8) . . ?
N6 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C32 C31 H31 127.5 . . ?
C32 C31 C33 105.1(6) . . ?
C33 C31 H31 127.5 . . ?
N11 C32 C31 107.5(6) . . ?
N11 C32 C34 120.6(7) . . ?
C31 C32 C34 132.0(7) . . ?
N12 C33 C31 111.5(6) . . ?
N12 C33 C44 113.9(6) . . ?
C31 C33 C44 134.6(7) . . ?
N13 C34 C32 118.3(7) . . ?
N13 C34 C35 122.9(7) . . ?
C35 C34 C32 118.8(8) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.7(7) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.1(8) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(8) . . ?
C38 C37 H37 119.5 . . ?
N13 C38 C37 119.1(7) . . ?
N13 C38 C39 117.4(8) . . ?
C37 C38 C39 123.4(9) . . ?
N14 C39 C38 115.5(8) . . ?
N14 C39 C40 123.2(8) . . ?
C40 C39 C38 121.0(10) . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.1(9) . . ?
C41 C40 H40 121.4 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.6(8) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 122.1 . . ?
C43 C42 C41 115.8(9) . . ?
C43 C42 H42 122.1 . . ?
N14 C43 C42 124.2(9) . . ?
N14 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
N15 C44 C33 110.4(6) . . ?
N15 C44 C45 121.7(7) . . ?
C45 C44 C33 127.9(7) . . ?
C44 C45 H45 121.0 . . ?
C44 C45 C46 118.0(7) . . ?
C46 C45 H45 121.0 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(7) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(7) . . ?
C48 C47 H47 120.6 . . ?
N15 C48 C47 120.4(7) . . ?
N15 C48 C49 111.1(7) . . ?
C47 C48 C49 128.5(8) . . ?
N16 C49 C48 113.6(7) . . ?
N16 C49 C50 122.2(7) . . ?
C50 C49 C48 124.1(8) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.0(8) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 119.0(8) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(8) . . ?
C53 C52 H52 119.9 . . ?
N16 C53 C52 121.7(8) . . ?
N16 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C62 C61 H61 127.7 . . ?
C62 C61 C63 104.7(7) . . ?
C63 C61 H61 127.7 . . ?
N21 C62 C61 111.1(6) . . ?
N21 C62 C64 113.7(7) . . ?
C61 C62 C64 135.1(7) . . ?
N22 C63 C61 108.8(7) . . ?
N22 C63 C74 119.2(8) . . ?
N22 C63 Fe3 51.8(5) . . ?
C61 C63 C74 132.0(9) . . ?
C61 C63 Fe3 156.4(7) . . ?
C74 C63 Fe3 68.6(6) . . ?
N23 C64 C62 110.0(6) . . ?
N23 C64 C65 121.2(7) . . ?
C65 C64 C62 128.8(8) . . ?
C64 C65 H65 121.7 . . ?
C66 C65 C64 116.6(7) . . ?
C66 C65 H65 121.7 . . ?
C65 C66 H66 118.5 . . ?
C67 C66 C65 123.0(7) . . ?
C67 C66 H66 118.5 . . ?
C66 C67 H67 121.5 . . ?
C66 C67 C68 116.9(7) . . ?
C68 C67 H67 121.5 . . ?
N23 C68 C67 122.3(7) . . ?
N23 C68 C69 111.7(7) . . ?
C67 C68 C69 126.0(8) . . ?
N24 C69 C68 112.5(7) . . ?
N24 C69 C70 122.1(8) . . ?
C70 C69 C68 125.4(8) . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.1(8) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 121.2 . . ?
C70 C71 C72 117.5(8) . . ?
C72 C71 H71 121.2 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 119.9(8) . . ?
C73 C72 H72 120.0 . . ?
N24 C73 H73 118.9 . . ?
C72 C73 N24 122.2(7) . . ?
C72 C73 H73 118.9 . . ?
N25 C74 C63 117.8(8) . . ?
N25 C74 C75 122.4(9) . . ?
N25 C74 Fe3 46.9(5) . . ?
C63 C74 Fe3 76.4(6) . . ?
C75 C74 C63 119.8(10) . . ?
C75 C74 Fe3 153.9(7) . . ?
C74 C75 H75 120.6 . . ?
C74 C75 C76 118.7(9) . . ?
C76 C75 H75 120.6 . . ?
C75 C76 H76 120.8 . . ?
C77 C76 C75 118.4(9) . . ?
C77 C76 H76 120.8 . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 121.0(10) . . ?
C78 C77 H77 119.5 . . ?
N25 C78 C77 121.1(10) . . ?
N25 C78 C79 115.9(9) . . ?
C77 C78 C79 122.9(10) . . ?
N26 C79 C78 115.3(9) . . ?
N26 C79 C80 120.1(9) . . ?
C80 C79 C78 124.6(10) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.1(10) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 119.7 . . ?
C80 C81 C82 120.5(9) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 121.9 . . ?
C81 C82 C83 116.1(10) . . ?
C83 C82 H82 121.9 . . ?
N26 C83 C82 124.3(11) . . ?
N26 C83 H83 117.9 . . ?
C82 C83 H83 117.9 . . ?
C92 C91 H91 128.4 . . ?
C92 C91 C93 103.2(7) . . ?
C93 C91 H91 128.4 . . ?
N31 C92 C91 110.5(7) . . ?
N31 C92 C94 121.0(8) . . ?
N31 C92 Fe3 53.1(5) . . ?
C91 C92 C94 128.4(8) . . ?
C91 C92 Fe3 162.0(7) . . ?
C94 C92 Fe3 68.9(6) . . ?
N32 C93 C91 111.0(7) . . ?
N32 C93 C104 113.1(7) . . ?
C91 C93 C104 135.8(8) . . ?
N33 C94 C92 115.4(7) . . ?
N33 C94 C95 125.0(8) . . ?
N33 C94 Fe3 47.1(5) . . ?
C92 C94 Fe3 74.7(6) . . ?
C95 C94 C92 119.6(8) . . ?
C95 C94 Fe3 151.7(7) . . ?
C94 C95 H95 121.6 . . ?
C94 C95 C96 116.8(8) . . ?
C96 C95 H95 121.6 . . ?
C95 C96 H96 120.2 . . ?
C97 C96 C95 119.5(8) . . ?
C97 C96 H96 120.2 . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.0(8) . . ?
C98 C97 H97 120.0 . . ?
N33 C98 C97 121.2(8) . . ?
N33 C98 C99A 117.7(7) . . ?
C97 C98 C99A 121.1(8) . . ?
N34A C99A C98 118.2(8) . . ?
N34A C99A C10B 119.0(9) . . ?
C10B C99A C98 122.9(9) . . ?
C12A C11A H11B 118.8 . . ?
C12A C11A C10B 122.3(10) . . ?
C10B C11A H11B 118.8 . . ?
C11A C12A H12A 122.1 . . ?
C0AA C12A C11A 115.9(10) . . ?
C0AA C12A H12A 122.1 . . ?
C0AA N34A C99A 118.4(8) . . ?
C99A C10B H10B 120.4 . . ?
C11A C10B C99A 119.2(9) . . ?
C11A C10B H10B 120.4 . . ?
N35 C104 C93 110.1(7) . . ?
N35 C104 C105 121.9(7) . . ?
C105 C104 C93 128.0(8) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 C104 118.7(7) . . ?
C106 C105 H105 120.6 . . ?
C105 C106 H106 119.8 . . ?
C105 C106 C107 120.3(8) . . ?
C107 C106 H106 119.8 . . ?
C106 C107 H107 120.2 . . ?
C108 C107 C106 119.5(8) . . ?
C108 C107 H107 120.2 . . ?
N35 C108 C107 120.1(7) . . ?
N35 C108 C109 109.7(7) . . ?
C107 C108 C109 130.2(9) . . ?
N36 C109 C108 113.4(7) . . ?
N36 C109 C110 122.9(8) . . ?
C110 C109 C108 123.7(10) . . ?
C109 C110 H110 121.5 . . ?
C109 C110 C111 117.0(9) . . ?
C111 C110 H110 121.5 . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 121.1(9) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 H112 120.8 . . ?
C113 C112 C111 118.3(9) . . ?
C113 C112 H112 120.8 . . ?
N36 C113 C112 123.1(8) . . ?
N36 C113 H113 118.5 . . ?
C112 C113 H113 118.5 . . ?
F11 B1 F13 109.8(9) . . ?
F11 B1 F14 105.6(8) . . ?
F12 B1 F11 110.6(12) . . ?
F12 B1 F13 109.8(9) . . ?
F12 B1 F14 112.1(11) . . ?
F14 B1 F13 108.9(10) . . ?
F21 B2 F24 109.2(11) . . ?
F22 B2 F21 111.7(10) . . ?
F22 B2 F23 110.4(12) . . ?
F22 B2 F24 105.7(10) . . ?
F23 B2 F21 108.9(10) . . ?
F23 B2 F24 110.8(10) . . ?
F31 B3 F32 110.3(7) . . ?
F31 B3 F33 112.7(8) . . ?
F31 B3 F34 107.4(9) . . ?
F32 B3 F34 106.1(8) . . ?
F33 B3 F32 111.3(8) . . ?
F33 B3 F34 108.8(7) . . ?
F6 B0AA F5 94.5(9) . . ?
F6 B0AA F1 114.3(10) . . ?
F6 B0AA F2 118.1(11) . . ?
F1 B0AA F5 104.9(10) . . ?
F1 B0AA F2 119.2(10) . . ?
F2 B0AA F5 99.7(10) . . ?
C12A C0AA N34A 125.2(10) . . ?
C12A C0AA H0AA 117.4 . . ?
N34A C0AA H0AA 117.4 . . ?
N22 Fe3 N31 101.4(6) . . ?
N25 Fe3 N22 99.1(7) . . ?
N25 Fe3 N31 102.0(7) . . ?
N33 Fe3 N22 102.6(7) . . ?
N33 Fe3 N25 145.0(9) . . ?
N33 Fe3 N31 100.2(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.923(6) . ?
Fe1 N3 1.854(6) . ?
Fe1 N4 1.926(7) . ?
Fe1 N32 1.940(6) . ?
Fe1 N35 1.874(6) . ?
Fe1 N36 1.914(6) . ?
Fe2 N12 1.940(5) . ?
Fe2 N15 1.884(5) . ?
Fe2 N16 1.948(6) . ?
Fe2 N21 1.944(6) . ?
Fe2 N23 1.873(5) . ?
Fe2 N24 1.928(6) . ?
N1 N2 1.337(7) . ?
N1 C2 1.370(8) . ?
N2 H2 0.8800 . ?
N2 C3 1.328(8) . ?
N3 C4 1.346(10) . ?
N3 C8 1.362(10) . ?
N4 C9 1.347(10) . ?
N4 C13 1.329(9) . ?
N5 C14 1.335(9) . ?
N5 C18 1.328(8) . ?
N6 C19 1.337(9) . ?
N6 C23 1.342(9) . ?
N11 H11 0.8800 . ?
N11 N12 1.331(7) . ?
N11 C32 1.342(8) . ?
N12 C33 1.348(8) . ?
N13 C34 1.318(9) . ?
N13 C38 1.356(9) . ?
N14 C39 1.320(10) . ?
N14 C43 1.318(10) . ?
N15 C44 1.338(8) . ?
N15 C48 1.340(9) . ?
N16 C49 1.357(9) . ?
N16 C53 1.343(9) . ?
N21 N22 1.335(7) . ?
N21 C62 1.334(8) . ?
N22 C63 1.342(9) . ?
N22 Fe3 1.955(13) . ?
N23 C64 1.340(8) . ?
N23 C68 1.305(8) . ?
N24 C69 1.339(9) . ?
N24 C73 1.363(9) . ?
N25 C74 1.337(10) . ?
N25 C78 1.354(10) . ?
N25 Fe3 1.755(15) . ?
N26 C79 1.323(11) . ?
N26 C83 1.306(12) . ?
N31 N32 1.326(7) . ?
N31 C92 1.330(9) . ?
N31 Fe3 1.956(15) . ?
N32 C93 1.340(8) . ?
N33 C94 1.336(9) . ?
N33 C98 1.330(9) . ?
N33 Fe3 1.750(14) . ?
N35 C104 1.342(8) . ?
N35 C108 1.360(9) . ?
N36 C109 1.362(10) . ?
N36 C113 1.322(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.398(10) . ?
C1 C3 1.369(10) . ?
C2 C4 1.425(11) . ?
C3 C14 1.463(10) . ?
C4 C5 1.363(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(11) . ?
C8 C9 1.484(11) . ?
C9 C10 1.376(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(12) . ?
C11 H11A 0.9500 . ?
C11 C12 1.354(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.346(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(10) . ?
C18 C19 1.491(10) . ?
C19 C20 1.351(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.351(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.356(11) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.352(9) . ?
C31 C33 1.368(9) . ?
C32 C34 1.455(10) . ?
C33 C44 1.445(10) . ?
C34 C35 1.390(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.351(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.355(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(10) . ?
C38 C39 1.461(11) . ?
C39 C40 1.351(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.368(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.369(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.360(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.357(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.356(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(10) . ?
C48 C49 1.461(10) . ?
C49 C50 1.371(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.369(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.365(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.367(11) . ?
C53 H53 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.355(10) . ?
C61 C63 1.359(10) . ?
C62 C64 1.457(10) . ?
C63 C74 1.459(12) . ?
C63 Fe3 2.475(15) . ?
C64 C65 1.386(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.355(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.345(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(9) . ?
C68 C69 1.457(10) . ?
C69 C70 1.361(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.374(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.401(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.336(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.376(11) . ?
C74 Fe3 2.371(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.389(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.352(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.367(12) . ?
C78 C79 1.455(12) . ?
C79 C80 1.358(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.348(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.348(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.366(13) . ?
C83 H83 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.359(10) . ?
C91 C93 1.366(10) . ?
C92 C94 1.498(11) . ?
C92 Fe3 2.441(16) . ?
C93 C104 1.442(10) . ?
C94 C95 1.340(10) . ?
C94 Fe3 2.361(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.390(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.345(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.377(10) . ?
C98 C99A 1.448(11) . ?
C99A N34A 1.322(10) . ?
C99A C10B 1.365(11) . ?
C11A H11B 0.9500 . ?
C11A C12A 1.322(13) . ?
C11A C10B 1.337(12) . ?
C12A H12A 0.9500 . ?
C12A C0AA 1.316(13) . ?
N34A C0AA 1.321(11) . ?
C10B H10B 0.9500 . ?
C104 C105 1.377(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.343(10) . ?
C106 H106 0.9500 . ?
C106 C107 1.384(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.366(10) . ?
C108 C109 1.460(10) . ?
C109 C110 1.365(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.368(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.367(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.355(12) . ?
C113 H113 0.9500 . ?
B1 F11 1.342(12) . ?
B1 F12 1.297(12) . ?
B1 F13 1.375(12) . ?
B1 F14 1.353(12) . ?
B2 F21 1.348(12) . ?
B2 F22 1.309(14) . ?
B2 F23 1.325(13) . ?
B2 F24 1.354(13) . ?
B3 F31 1.310(10) . ?
B3 F32 1.359(10) . ?
B3 F33 1.353(10) . ?
B3 F34 1.380(11) . ?
B0AA F5 1.462(14) . ?
B0AA F6 1.272(12) . ?
B0AA F1 1.299(12) . ?
B0AA F2 1.305(12) . ?
C0AA H0AA 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C3 -169.8(5) . . . . ?
Fe1 N1 C2 C1 172.3(4) . . . . ?
Fe1 N1 C2 C4 -4.1(7) . . . . ?
Fe1 N3 C4 C2 1.6(8) . . . . ?
Fe1 N3 C4 C5 -177.1(6) . . . . ?
Fe1 N3 C8 C7 176.6(5) . . . . ?
Fe1 N3 C8 C9 -2.9(8) . . . . ?
Fe1 N4 C9 C8 0.1(8) . . . . ?
Fe1 N4 C9 C10 -177.7(6) . . . . ?
Fe1 N4 C13 C12 179.1(6) . . . . ?
Fe1 N32 C93 C91 170.0(4) . . . . ?
Fe1 N32 C93 C104 -7.7(7) . . . . ?
Fe1 N35 C104 C93 4.9(7) . . . . ?
Fe1 N35 C104 C105 -174.4(5) . . . . ?
Fe1 N35 C108 C107 175.2(5) . . . . ?
Fe1 N35 C108 C109 -4.4(7) . . . . ?
Fe1 N36 C109 C108 -3.1(8) . . . . ?
Fe1 N36 C109 C110 176.3(6) . . . . ?
Fe1 N36 C113 C112 -176.4(7) . . . . ?
Fe2 N12 C33 C31 173.6(4) . . . . ?
Fe2 N12 C33 C44 -5.3(7) . . . . ?
Fe2 N15 C44 C33 3.0(8) . . . . ?
Fe2 N15 C44 C45 -174.1(5) . . . . ?
Fe2 N15 C48 C47 176.1(5) . . . . ?
Fe2 N15 C48 C49 -4.3(8) . . . . ?
Fe2 N16 C49 C48 -5.1(8) . . . . ?
Fe2 N16 C49 C50 178.7(6) . . . . ?
Fe2 N16 C53 C52 -178.0(7) . . . . ?
Fe2 N21 N22 C63 -172.3(5) . . . . ?
Fe2 N21 N22 Fe3 39.5(16) . . . . ?
Fe2 N21 C62 C61 173.1(5) . . . . ?
Fe2 N21 C62 C64 -5.9(7) . . . . ?
Fe2 N23 C64 C62 2.5(7) . . . . ?
Fe2 N23 C64 C65 -178.3(5) . . . . ?
Fe2 N23 C68 C67 179.4(5) . . . . ?
Fe2 N23 C68 C69 -1.1(7) . . . . ?
Fe2 N24 C69 C68 -2.5(7) . . . . ?
Fe2 N24 C69 C70 178.4(5) . . . . ?
Fe2 N24 C73 C72 -176.5(6) . . . . ?
N1 Fe1 N3 C4 -3.0(5) . . . . ?
N1 Fe1 N3 C8 -177.3(6) . . . . ?
N1 Fe1 N35 C104 -99.3(5) . . . . ?
N1 Fe1 N35 C108 88.7(5) . . . . ?
N1 N2 C3 C1 -3.1(8) . . . . ?
N1 N2 C3 C14 179.4(6) . . . . ?
N1 C2 C4 N3 1.6(8) . . . . ?
N1 C2 C4 C5 -179.7(7) . . . . ?
N2 N1 C2 C1 -2.4(7) . . . . ?
N2 N1 C2 C4 -178.8(5) . . . . ?
N2 C3 C14 N5 36.2(9) . . . . ?
N2 C3 C14 C15 -138.7(7) . . . . ?
N3 C4 C5 C6 0.9(12) . . . . ?
N3 C8 C9 N4 1.6(9) . . . . ?
N3 C8 C9 C10 179.5(7) . . . . ?
N4 Fe1 N3 C4 176.7(6) . . . . ?
N4 Fe1 N3 C8 2.4(5) . . . . ?
N4 Fe1 N35 C104 81.9(5) . . . . ?
N4 Fe1 N35 C108 -90.2(5) . . . . ?
N4 C9 C10 C11 -2.7(13) . . . . ?
N5 C14 C15 C16 1.6(10) . . . . ?
N5 C18 C19 N6 -17.4(9) . . . . ?
N5 C18 C19 C20 165.5(7) . . . . ?
N6 C19 C20 C21 -0.8(11) . . . . ?
N11 N12 C33 C31 -1.4(7) . . . . ?
N11 N12 C33 C44 179.6(5) . . . . ?
N11 C32 C34 N13 29.7(9) . . . . ?
N11 C32 C34 C35 -148.7(7) . . . . ?
N12 Fe2 N15 C44 -4.7(5) . . . . ?
N12 Fe2 N15 C48 -177.3(5) . . . . ?
N12 Fe2 N23 C64 -98.4(5) . . . . ?
N12 Fe2 N23 C68 85.8(5) . . . . ?
N12 N11 C32 C31 -2.1(7) . . . . ?
N12 N11 C32 C34 179.0(6) . . . . ?
N12 C33 C44 N15 1.6(8) . . . . ?
N12 C33 C44 C45 178.6(7) . . . . ?
N13 C34 C35 C36 0.0(11) . . . . ?
N13 C38 C39 N14 -3.3(10) . . . . ?
N13 C38 C39 C40 -177.9(7) . . . . ?
N14 C39 C40 C41 3.8(13) . . . . ?
N15 C44 C45 C46 -0.7(11) . . . . ?
N15 C48 C49 N16 6.0(9) . . . . ?
N15 C48 C49 C50 -178.0(7) . . . . ?
N16 Fe2 N15 C44 174.0(5) . . . . ?
N16 Fe2 N15 C48 1.4(5) . . . . ?
N16 Fe2 N23 C64 83.7(5) . . . . ?
N16 Fe2 N23 C68 -92.1(5) . . . . ?
N16 C49 C50 C51 -1.6(13) . . . . ?
N21 Fe2 N15 C44 -98.6(5) . . . . ?
N21 Fe2 N15 C48 88.8(5) . . . . ?
N21 Fe2 N23 C64 -4.4(5) . . . . ?
N21 Fe2 N23 C68 179.8(5) . . . . ?
N21 N22 C63 C61 -0.7(8) . . . . ?
N21 N22 C63 C74 -179.2(6) . . . . ?
N21 N22 C63 Fe3 -165.3(7) . . . . ?
N21 C62 C64 N23 2.3(8) . . . . ?
N21 C62 C64 C65 -176.9(7) . . . . ?
N22 N21 C62 C61 -2.7(8) . . . . ?
N22 N21 C62 C64 178.3(5) . . . . ?
N22 C63 C74 N25 34.6(10) . . . . ?
N22 C63 C74 C75 -146.1(7) . . . . ?
N22 C63 C74 Fe3 11.7(7) . . . . ?
N23 C64 C65 C66 0.5(10) . . . . ?
N23 C68 C69 N24 2.3(8) . . . . ?
N23 C68 C69 C70 -178.7(7) . . . . ?
N24 Fe2 N15 C44 82.0(5) . . . . ?
N24 Fe2 N15 C48 -90.5(5) . . . . ?
N24 Fe2 N23 C64 175.6(5) . . . . ?
N24 Fe2 N23 C68 -0.2(5) . . . . ?
N24 C69 C70 C71 -2.4(11) . . . . ?
N25 C74 C75 C76 -3.9(12) . . . . ?
N25 C78 C79 N26 -0.8(11) . . . . ?
N25 C78 C79 C80 -179.2(7) . . . . ?
N26 C79 C80 C81 0.5(13) . . . . ?
N31 N32 C93 C91 -2.5(7) . . . . ?
N31 N32 C93 C104 179.8(5) . . . . ?
N31 C92 C94 N33 35.6(10) . . . . ?
N31 C92 C94 C95 -142.3(8) . . . . ?
N31 C92 C94 Fe3 11.2(7) . . . . ?
N32 Fe1 N3 C4 -95.3(5) . . . . ?
N32 Fe1 N3 C8 90.5(6) . . . . ?
N32 Fe1 N35 C104 -7.2(5) . . . . ?
N32 Fe1 N35 C108 -179.2(5) . . . . ?
N32 N31 C92 C91 0.1(8) . . . . ?
N32 N31 C92 C94 175.3(6) . . . . ?
N32 N31 C92 Fe3 -171.6(7) . . . . ?
N32 C93 C104 N35 2.0(8) . . . . ?
N32 C93 C104 C105 -178.6(6) . . . . ?
N33 C94 C95 C96 3.0(13) . . . . ?
N33 C98 C99A N34A -15.0(12) . . . . ?
N33 C98 C99A C10B 164.2(8) . . . . ?
N35 C104 C105 C106 1.0(11) . . . . ?
N35 C108 C109 N36 4.6(8) . . . . ?
N35 C108 C109 C110 -174.8(7) . . . . ?
N36 Fe1 N3 C4 84.4(6) . . . . ?
N36 Fe1 N3 C8 -89.8(6) . . . . ?
N36 Fe1 N35 C104 174.4(5) . . . . ?
N36 Fe1 N35 C108 2.3(5) . . . . ?
N36 C109 C110 C111 1.2(12) . . . . ?
C1 C2 C4 N3 -173.1(8) . . . . ?
C1 C2 C4 C5 5.5(14) . . . . ?
C1 C3 C14 N5 -140.8(7) . . . . ?
C1 C3 C14 C15 44.4(11) . . . . ?
C2 N1 N2 C3 3.4(7) . . . . ?
C2 C1 C3 N2 1.4(8) . . . . ?
C2 C1 C3 C14 178.7(7) . . . . ?
C2 C4 C5 C6 -177.6(7) . . . . ?
C3 C1 C2 N1 0.7(8) . . . . ?
C3 C1 C2 C4 175.5(9) . . . . ?
C3 C14 C15 C16 176.1(7) . . . . ?
C4 N3 C8 C7 2.2(10) . . . . ?
C4 N3 C8 C9 -177.3(6) . . . . ?
C4 C5 C6 C7 1.3(12) . . . . ?
C5 C6 C7 C8 -1.7(13) . . . . ?
C6 C7 C8 N3 -0.1(12) . . . . ?
C6 C7 C8 C9 179.3(8) . . . . ?
C7 C8 C9 N4 -177.8(8) . . . . ?
C7 C8 C9 C10 0.1(13) . . . . ?
C8 N3 C4 C2 176.0(6) . . . . ?
C8 N3 C4 C5 -2.7(10) . . . . ?
C8 C9 C10 C11 179.6(8) . . . . ?
C9 N4 C13 C12 -1.6(12) . . . . ?
C9 C10 C11 C12 1.2(14) . . . . ?
C10 C11 C12 C13 0.0(15) . . . . ?
C11 C12 C13 N4 0.2(14) . . . . ?
C13 N4 C9 C8 -179.3(7) . . . . ?
C13 N4 C9 C10 2.9(11) . . . . ?
C14 N5 C18 C17 0.9(9) . . . . ?
C14 N5 C18 C19 178.2(6) . . . . ?
C14 C15 C16 C17 -1.9(10) . . . . ?
C15 C16 C17 C18 1.8(11) . . . . ?
C16 C17 C18 N5 -1.3(10) . . . . ?
C16 C17 C18 C19 -178.5(6) . . . . ?
C17 C18 C19 N6 159.9(6) . . . . ?
C17 C18 C19 C20 -17.2(10) . . . . ?
C18 N5 C14 C3 -175.7(6) . . . . ?
C18 N5 C14 C15 -1.1(10) . . . . ?
C18 C19 C20 C21 176.0(7) . . . . ?
C19 N6 C23 C22 -0.7(12) . . . . ?
C19 C20 C21 C22 0.3(12) . . . . ?
C20 C21 C22 C23 0.0(13) . . . . ?
C21 C22 C23 N6 0.2(13) . . . . ?
C23 N6 C19 C18 -176.0(7) . . . . ?
C23 N6 C19 C20 1.0(11) . . . . ?
C31 C32 C34 N13 -148.8(7) . . . . ?
C31 C32 C34 C35 32.8(11) . . . . ?
C31 C33 C44 N15 -177.0(7) . . . . ?
C31 C33 C44 C45 -0.1(13) . . . . ?
C32 N11 N12 Fe2 -170.8(5) . . . . ?
C32 N11 N12 C33 2.2(7) . . . . ?
C32 C31 C33 N12 0.2(8) . . . . ?
C32 C31 C33 C44 178.8(7) . . . . ?
C32 C34 C35 C36 178.3(7) . . . . ?
C33 C31 C32 N11 1.1(7) . . . . ?
C33 C31 C32 C34 179.8(7) . . . . ?
C33 C44 C45 C46 -177.3(7) . . . . ?
C34 N13 C38 C37 -0.6(10) . . . . ?
C34 N13 C38 C39 177.4(6) . . . . ?
C34 C35 C36 C37 -0.2(11) . . . . ?
C35 C36 C37 C38 0.1(12) . . . . ?
C36 C37 C38 N13 0.3(11) . . . . ?
C36 C37 C38 C39 -177.5(7) . . . . ?
C37 C38 C39 N14 174.6(8) . . . . ?
C37 C38 C39 C40 -0.1(12) . . . . ?
C38 N13 C34 C32 -178.0(6) . . . . ?
C38 N13 C34 C35 0.4(10) . . . . ?
C38 C39 C40 C41 178.1(7) . . . . ?
C39 N14 C43 C42 0.4(15) . . . . ?
C39 C40 C41 C42 -1.8(14) . . . . ?
C40 C41 C42 C43 -0.7(14) . . . . ?
C41 C42 C43 N14 1.4(15) . . . . ?
C43 N14 C39 C38 -177.7(8) . . . . ?
C43 N14 C39 C40 -3.2(13) . . . . ?
C44 N15 C48 C47 3.5(10) . . . . ?
C44 N15 C48 C49 -176.9(6) . . . . ?
C44 C45 C46 C47 1.1(12) . . . . ?
C45 C46 C47 C48 0.7(12) . . . . ?
C46 C47 C48 N15 -3.1(11) . . . . ?
C46 C47 C48 C49 177.4(8) . . . . ?
C47 C48 C49 N16 -174.5(7) . . . . ?
C47 C48 C49 C50 1.6(13) . . . . ?
C48 N15 C44 C33 175.5(6) . . . . ?
C48 N15 C44 C45 -1.6(10) . . . . ?
C48 C49 C50 C51 -177.3(8) . . . . ?
C49 N16 C53 C52 -0.9(12) . . . . ?
C49 C50 C51 C52 1.5(15) . . . . ?
C50 C51 C52 C53 -1.1(16) . . . . ?
C51 C52 C53 N16 0.9(15) . . . . ?
C53 N16 C49 C48 177.4(7) . . . . ?
C53 N16 C49 C50 1.3(11) . . . . ?
C61 C62 C64 N23 -176.4(7) . . . . ?
C61 C62 C64 C65 4.4(13) . . . . ?
C61 C63 C74 N25 -143.5(8) . . . . ?
C61 C63 C74 C75 35.8(13) . . . . ?
C61 C63 C74 Fe3 -166.4(10) . . . . ?
C62 N21 N22 C63 2.0(7) . . . . ?
C62 N21 N22 Fe3 -146.1(12) . . . . ?
C62 C61 C63 N22 -0.9(8) . . . . ?
C62 C61 C63 C74 177.3(8) . . . . ?
C62 C61 C63 Fe3 30.6(19) . . . . ?
C62 C64 C65 C66 179.6(7) . . . . ?
C63 C61 C62 N21 2.2(8) . . . . ?
C63 C61 C62 C64 -179.0(8) . . . . ?
C63 C74 C75 C76 176.9(8) . . . . ?
C64 N23 C68 C67 3.6(10) . . . . ?
C64 N23 C68 C69 -176.9(5) . . . . ?
C64 C65 C66 C67 0.3(11) . . . . ?
C65 C66 C67 C68 0.7(11) . . . . ?
C66 C67 C68 N23 -2.7(10) . . . . ?
C66 C67 C68 C69 177.9(6) . . . . ?
C67 C68 C69 N24 -178.2(6) . . . . ?
C67 C68 C69 C70 0.8(11) . . . . ?
C68 N23 C64 C62 178.2(6) . . . . ?
C68 N23 C64 C65 -2.5(10) . . . . ?
C68 C69 C70 C71 178.7(7) . . . . ?
C69 N24 C73 C72 0.7(10) . . . . ?
C69 C70 C71 C72 2.2(12) . . . . ?
C70 C71 C72 C73 -0.7(12) . . . . ?
C71 C72 C73 N24 -0.7(12) . . . . ?
C73 N24 C69 C68 180.0(6) . . . . ?
C73 N24 C69 C70 0.9(10) . . . . ?
C74 N25 C78 C77 -2.4(11) . . . . ?
C74 N25 C78 C79 -179.5(7) . . . . ?
C74 N25 Fe3 N22 19.1(7) . . . . ?
C74 N25 Fe3 N31 122.9(6) . . . . ?
C74 N25 Fe3 N33 -108.8(15) . . . . ?
C74 C75 C76 C77 2.6(13) . . . . ?
C75 C76 C77 C78 -1.3(14) . . . . ?
C76 C77 C78 N25 1.3(13) . . . . ?
C76 C77 C78 C79 178.2(8) . . . . ?
C77 C78 C79 N26 -177.9(8) . . . . ?
C77 C78 C79 C80 3.8(13) . . . . ?
C78 N25 C74 C63 -177.0(7) . . . . ?
C78 N25 C74 C75 3.7(11) . . . . ?
C78 N25 C74 Fe3 -145.8(9) . . . . ?
C78 N25 Fe3 N22 158.8(8) . . . . ?
C78 N25 Fe3 N31 -97.4(10) . . . . ?
C78 N25 Fe3 N33 31(2) . . . . ?
C78 C79 C80 C81 178.8(8) . . . . ?
C79 N26 C83 C82 1.4(17) . . . . ?
C79 C80 C81 C82 -0.8(14) . . . . ?
C80 C81 C82 C83 1.2(14) . . . . ?
C81 C82 C83 N26 -1.6(16) . . . . ?
C83 N26 C79 C78 -179.2(9) . . . . ?
C83 N26 C79 C80 -0.8(14) . . . . ?
C91 C92 C94 N33 -150.2(7) . . . . ?
C91 C92 C94 C95 32.0(12) . . . . ?
C91 C92 C94 Fe3 -174.6(8) . . . . ?
C91 C93 C104 N35 -174.9(7) . . . . ?
C91 C93 C104 C105 4.4(13) . . . . ?
C92 N31 N32 Fe1 -168.7(5) . . . . ?
C92 N31 N32 C93 1.4(7) . . . . ?
C92 C91 C93 N32 2.5(8) . . . . ?
C92 C91 C93 C104 179.5(8) . . . . ?
C92 C94 C95 C96 -179.4(7) . . . . ?
C93 C91 C92 N31 -1.6(8) . . . . ?
C93 C91 C92 C94 -176.3(7) . . . . ?
C93 C91 C92 Fe3 20(2) . . . . ?
C93 C104 C105 C106 -178.3(7) . . . . ?
C94 N33 C98 C97 -0.7(11) . . . . ?
C94 N33 C98 C99A 176.2(7) . . . . ?
C94 N33 Fe3 N22 126.6(6) . . . . ?
C94 N33 Fe3 N25 -106.4(15) . . . . ?
C94 N33 Fe3 N31 22.4(7) . . . . ?
C94 C95 C96 C97 -3.4(13) . . . . ?
C95 C96 C97 C98 2.1(14) . . . . ?
C96 C97 C98 N33 0.0(13) . . . . ?
C96 C97 C98 C99A -176.7(8) . . . . ?
C97 C98 C99A N34A 161.9(8) . . . . ?
C97 C98 C99A C10B -18.9(13) . . . . ?
C98 N33 C94 C92 -178.7(6) . . . . ?
C98 N33 C94 C95 -0.9(11) . . . . ?
C98 N33 C94 Fe3 -145.7(9) . . . . ?
C98 N33 Fe3 N22 -94.7(9) . . . . ?
C98 N33 Fe3 N25 32(2) . . . . ?
C98 N33 Fe3 N31 161.0(7) . . . . ?
C98 C99A N34A C0AA 178.8(10) . . . . ?
C98 C99A C10B C11A -179.8(10) . . . . ?
C99A N34A C0AA C12A 2(2) . . . . ?
C11A C12A C0AA N34A -2(2) . . . . ?
C12A C11A C10B C99A 1(2) . . . . ?
N34A C99A C10B C11A -0.6(16) . . . . ?
C10B C99A N34A C0AA -0.4(15) . . . . ?
C10B C11A C12A C0AA 0(2) . . . . ?
C104 N35 C108 C107 3.0(10) . . . . ?
C104 N35 C108 C109 -176.5(6) . . . . ?
C104 C105 C106 C107 -0.3(11) . . . . ?
C105 C106 C107 C108 1.0(12) . . . . ?
C106 C107 C108 N35 -2.4(11) . . . . ?
C106 C107 C108 C109 177.1(7) . . . . ?
C107 C108 C109 N36 -174.9(7) . . . . ?
C107 C108 C109 C110 5.7(13) . . . . ?
C108 N35 C104 C93 177.0(6) . . . . ?
C108 N35 C104 C105 -2.4(9) . . . . ?
C108 C109 C110 C111 -179.6(7) . . . . ?
C109 N36 C113 C112 0.7(12) . . . . ?
C109 C110 C111 C112 -0.8(14) . . . . ?
C110 C111 C112 C113 0.4(15) . . . . ?
C111 C112 C113 N36 -0.3(14) . . . . ?
C113 N36 C109 C108 179.6(6) . . . . ?
C113 N36 C109 C110 -1.1(11) . . . . ?
Fe3 N22 C63 C61 164.6(7) . . . . ?
Fe3 N22 C63 C74 -13.9(8) . . . . ?
Fe3 N25 C74 C63 -31.2(9) . . . . ?
Fe3 N25 C74 C75 149.5(8) . . . . ?
Fe3 N25 C78 C77 -135.9(10) . . . . ?
Fe3 N25 C78 C79 47.0(12) . . . . ?
Fe3 N31 N32 Fe1 32.1(17) . . . . ?
Fe3 N31 N32 C93 -157.7(13) . . . . ?
Fe3 N31 C92 C91 171.7(6) . . . . ?
Fe3 N31 C92 C94 -13.1(8) . . . . ?
Fe3 N33 C94 C92 -33.0(8) . . . . ?
Fe3 N33 C94 C95 144.7(9) . . . . ?
Fe3 N33 C98 C97 -133.3(9) . . . . ?
Fe3 N33 C98 C99A 43.5(12) . . . . ?
Fe3 C63 C74 N25 22.9(6) . . . . ?
Fe3 C63 C74 C75 -157.8(8) . . . . ?
Fe3 C74 C75 C76 53(2) . . . . ?
Fe3 C92 C94 N33 24.4(6) . . . . ?
Fe3 C92 C94 C95 -153.5(8) . . . . ?
Fe3 C94 C95 C96 66.0(18) . . . . ?
