#------------------------------------------------------------------------------
#$Date: 2023-11-01 02:03:11 +0200 (Wed, 01 Nov 2023) $
#$Revision: 287185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714363.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_7714363
loop_
_publ_author_name
'Bracken, Abigail J.'
'Dong, Hai Thanh'
'Lengel, Michael O.'
'Lehnert, Nicolai'
_publ_section_title
;
 Exploring Second Coordination Sphere Effects in Flavodiiron Nitric Oxide
 Reductase Model Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02828C
_journal_year                    2023
_chemical_formula_moiety
;
 2(C45 H59 Fe2 N8 O5), 6(C F3 O3 S), 2.55(C H4 O)
;
_chemical_formula_sum            'C98.5 H128 F18 Fe4 N16 O30.5 S6'
_chemical_formula_weight         2781.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-19 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.770(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1428(5)
_cell_length_b                   11.31840(10)
_cell_length_c                   42.5686(5)
_cell_measurement_reflns_used    40190
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.2040
_cell_measurement_theta_min      2.2470
_cell_volume                     11938.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            181810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.860
_diffrn_reflns_theta_min         2.219
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    5.755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       needle
_exptl_crystal_F_000             5748
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00032(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   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1678
_refine_ls_number_reflns         22253
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1678P)²+13.1245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.2589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18485
_reflns_number_total             22253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02828c2.cif
_cod_data_source_block           hd2128
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C98.50 H128 F18 Fe4 N16 O30.50 S6'
_cod_database_code               7714363
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.66465(3) 0.64597(6) 0.36226(2) 0.04150(19) Uani 1 1 d . . . . .
Fe2 Fe 0.72942(3) 0.83029(6) 0.43323(2) 0.04156(19) Uani 1 1 d . . . . .
Fe3 Fe 0.35002(3) 0.36162(6) 0.12175(2) 0.04012(19) Uani 1 1 d . . . . .
Fe4 Fe 0.38018(3) 0.18406(8) 0.19742(2) 0.0525(2) Uani 1 1 d D . . . .
O1 O 0.63663(13) 0.7743(3) 0.32879(7) 0.0482(7) Uani 1 1 d . . . . .
O2 O 0.73410(14) 0.6383(3) 0.33693(8) 0.0508(8) Uani 1 1 d . . . . .
H2O H 0.754651 0.567472 0.339519 0.061 Uiso 1 1 calc R U . . .
O3 O 0.66468(14) 0.8542(3) 0.45627(7) 0.0482(7) Uani 1 1 d . . . . .
O4 O 0.68774(13) 0.9351(3) 0.39295(7) 0.0462(7) Uani 1 1 d . . . . .
H4O H 0.690657 0.911203 0.371919 0.055 Uiso 1 1 calc R U . . .
O5 O 0.72001(11) 0.6932(3) 0.40183(7) 0.0399(6) Uani 1 1 d . . . . .
O6 O 0.26776(14) 0.3781(3) 0.12143(8) 0.0493(7) Uani 1 1 d . . . . .
O7 O 0.37033(16) 0.4703(3) 0.16443(8) 0.0591(9) Uani 1 1 d . . . . .
H7 H 0.398018 0.442426 0.180732 0.071 Uiso 1 1 calc R U . . .
O8 O 0.3938(2) 0.3205(4) 0.23104(9) 0.0742(12) Uani 1 1 d . . . . .
O9 O 0.2909(3) 0.2013(10) 0.18336(17) 0.0557(18) Uani 0.5 1 d D . P A 1
H9O1 H 0.272337 0.169203 0.163947 0.067 Uiso 0.5 1 calc R U P A 1
C90 C 0.2639(12) 0.261(4) 0.2043(7) 0.182(18) Uani 0.5 1 d D . P A 1
H90A H 0.225223 0.263164 0.195709 0.274 Uiso 0.5 1 calc R U P A 1
H90B H 0.269685 0.220551 0.224968 0.274 Uiso 0.5 1 calc R U P A 1
H90C H 0.277734 0.342126 0.207161 0.274 Uiso 0.5 1 calc R U P A 1
O9A O 0.3025(3) 0.2693(11) 0.1940(3) 0.079(3) Uani 0.5 1 d D . P A 2
H9O2 H 0.301540 0.348778 0.186698 0.095 Uiso 0.5 1 calc R U P A 2
C90A C 0.2545(6) 0.227(2) 0.2006(4) 0.091(7) Uani 0.5 1 d D . P A 2
H90D H 0.226996 0.289388 0.196390 0.136 Uiso 0.5 1 calc R U P A 2
H90E H 0.243059 0.158867 0.186975 0.136 Uiso 0.5 1 calc R U P A 2
H90F H 0.258997 0.203719 0.222997 0.136 Uiso 0.5 1 calc R U P A 2
O10 O 0.38510(12) 0.2245(3) 0.14977(7) 0.0443(7) Uani 1 1 d . . . . .
N1 N 0.59791(19) 0.6735(4) 0.28520(10) 0.0570(11) Uani 1 1 d . . . . .
H1A H 0.576722 0.682996 0.266683 0.068 Uiso 1 1 calc R U . . .
N2 N 0.59227(16) 0.6719(4) 0.38216(10) 0.0492(9) Uani 1 1 d . . . . .
N3 N 0.63160(16) 0.5243(4) 0.32298(9) 0.0489(9) Uani 1 1 d . . . . .
N4 N 0.65557(16) 0.4704(3) 0.38569(9) 0.0444(8) Uani 1 1 d . . . . .
N5 N 0.6840(2) 1.0254(5) 0.48429(11) 0.0678(13) Uani 1 1 d . . . . .
H5A H 0.671015 1.073461 0.497379 0.081 Uiso 1 1 calc R U . . .
N6 N 0.75680(18) 0.9989(4) 0.45638(9) 0.0533(10) Uani 1 1 d . . . . .
N7 N 0.76634(15) 0.7152(4) 0.47198(8) 0.0438(8) Uani 1 1 d . . . . .
N8 N 0.81645(17) 0.8409(4) 0.42880(9) 0.0490(9) Uani 1 1 d . . . . .
N9 N 0.24139(16) 0.5306(4) 0.08750(9) 0.0490(9) Uani 1 1 d . . . . .
H9A H 0.212574 0.563160 0.076195 0.059 Uiso 1 1 calc R U . . .
N10 N 0.33698(15) 0.5288(3) 0.09464(8) 0.0415(8) Uani 1 1 d . . . . .
N11 N 0.33666(15) 0.2487(3) 0.07971(8) 0.0417(8) Uani 1 1 d . . . . .
N12 N 0.42555(14) 0.3894(3) 0.10255(8) 0.0398(8) Uani 1 1 d . . . . .
N13 N 0.3973(2) 0.2302(5) 0.27887(11) 0.0683(12) Uani 1 1 d . . . . .
H13A H 0.411083 0.238225 0.299189 0.082 Uiso 1 1 calc R U . . .
N14 N 0.36307(18) 0.0859(5) 0.24065(10) 0.0612(11) Uani 1 1 d . . . . .
N15 N 0.46488(17) 0.1400(3) 0.20459(9) 0.0475(9) Uani 1 1 d . . . . .
N16 N 0.37527(16) -0.0057(4) 0.18392(9) 0.0522(10) Uani 1 1 d . . . . .
C1 C 0.5652(2) 0.7748(5) 0.38206(13) 0.0544(11) Uani 1 1 d . . . . .
H1 H 0.578876 0.842115 0.372717 0.065 Uiso 1 1 calc R U . . .
C2 C 0.5189(2) 0.7870(5) 0.39481(14) 0.0603(13) Uani 1 1 d . . . . .
H2 H 0.499862 0.859763 0.393170 0.072 Uiso 1 1 calc R U . . .
C3 C 0.5008(2) 0.6925(5) 0.40990(15) 0.0633(13) Uani 1 1 d . . . . .
H3 H 0.469597 0.699330 0.419637 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5286(2) 0.5861(5) 0.41078(14) 0.0587(12) Uani 1 1 d . . . . .
H4 H 0.517154 0.519790 0.421577 0.070 Uiso 1 1 calc R U . . .
C5 C 0.57309(19) 0.5776(4) 0.39585(12) 0.0490(10) Uani 1 1 d . . . . .
C6 C 0.5994(2) 0.4605(4) 0.39156(13) 0.0520(11) Uani 1 1 d . . . . .
H6A H 0.599215 0.412111 0.410918 0.062 Uiso 1 1 calc R U . . .
H6B H 0.577618 0.418403 0.373411 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6669(2) 0.3780(4) 0.36335(11) 0.0498(11) Uani 1 1 d . . . . .
H7A H 0.650902 0.302424 0.368849 0.060 Uiso 1 1 calc R U . . .
H7B H 0.706359 0.366917 0.365494 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6442(2) 0.4097(5) 0.32959(11) 0.0501(11) Uani 1 1 d . . . . .
C9 C 0.6400(2) 0.3239(5) 0.30622(14) 0.0607(13) Uani 1 1 d . . . . .
H9 H 0.647973 0.243562 0.311551 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6237(3) 0.3586(6) 0.27430(14) 0.0692(16) Uani 1 1 d . . . . .
H10 H 0.621698 0.302439 0.257566 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6106(3) 0.4740(6) 0.26770(13) 0.0684(15) Uani 1 1 d . . . . .
H11 H 0.599335 0.498788 0.246284 0.082 Uiso 1 1 calc R U . . .
C12 C 0.6140(2) 0.5552(5) 0.29249(11) 0.0559(12) Uani 1 1 d . . . . .
C13 C 0.6097(2) 0.7736(5) 0.30198(11) 0.0515(11) Uani 1 1 d . . . . .
C14 C 0.5897(2) 0.8901(5) 0.28564(12) 0.0576(13) Uani 1 1 d . . . . .
C15 C 0.6048(3) 0.9925(5) 0.30794(13) 0.0655(14) Uani 1 1 d . . . . .
H15A H 0.592698 1.066398 0.297021 0.098 Uiso 1 1 calc R U . . .
H15B H 0.644053 0.994446 0.314569 0.098 Uiso 1 1 calc R U . . .
H15C H 0.587439 0.983222 0.326741 0.098 Uiso 1 1 calc R U . . .
C16 C 0.5275(2) 0.8869(6) 0.27577(14) 0.0638(14) Uani 1 1 d . . . . .
H16A H 0.510634 0.885188 0.294918 0.096 Uiso 1 1 calc R U . . .
H16B H 0.516998 0.815987 0.262982 0.096 Uiso 1 1 calc R U . . .
H16C H 0.515386 0.957328 0.263180 0.096 Uiso 1 1 calc R U . . .
C17 C 0.6167(3) 0.9016(6) 0.25635(14) 0.0720(16) Uani 1 1 d . . . . .
H17A H 0.610993 0.981536 0.247570 0.108 Uiso 1 1 calc R U . . .
H17B H 0.601080 0.843864 0.240243 0.108 Uiso 1 1 calc R U . . .
H17C H 0.655528 0.886826 0.262387 0.108 Uiso 1 1 calc R U . . .
C18 C 0.69373(19) 0.4608(4) 0.41624(10) 0.0457(10) Uani 1 1 d . . . . .
H18A H 0.693980 0.378513 0.424131 0.055 Uiso 1 1 calc R U . . .
H18B H 0.681517 0.512794 0.432315 0.055 Uiso 1 1 calc R U . . .
C19 C 0.75018(19) 0.4956(4) 0.41215(10) 0.0441(10) Uani 1 1 d . . . . .
C20 C 0.7920(2) 0.4109(5) 0.41441(11) 0.0542(12) Uani 1 1 d . . . . .
H20 H 0.784326 0.330694 0.418487 0.065 Uiso 1 1 calc R U . . .
C21 C 0.8438(2) 0.4417(6) 0.41084(12) 0.0629(14) Uani 1 1 d . . . . .
C22 C 0.8543(2) 0.5614(5) 0.40630(11) 0.0559(13) Uani 1 1 d . . . . .
H22 H 0.890143 0.584863 0.404969 0.067 Uiso 1 1 calc R U . . .
C23 C 0.81394(19) 0.6475(5) 0.40364(10) 0.0476(11) Uani 1 1 d . . . . .
C24 C 0.76114(18) 0.6115(4) 0.40571(9) 0.0416(9) Uani 1 1 d . . . . .
C25 C 0.8876(3) 0.3511(7) 0.41177(19) 0.088(2) Uani 1 1 d . . . . .
H25A H 0.910584 0.351915 0.432817 0.131 Uiso 1 1 calc R U . . .
H25B H 0.909495 0.369590 0.395413 0.131 Uiso 1 1 calc R U . . .
H25C H 0.871446 0.272649 0.407677 0.131 Uiso 1 1 calc R U . . .
C26 C 0.82550(19) 0.7746(5) 0.40005(10) 0.0505(11) Uani 1 1 d . . . . .
H26A H 0.801720 0.806326 0.380994 0.061 Uiso 1 1 calc R U . . .
H26B H 0.863399 0.784623 0.396988 0.061 Uiso 1 1 calc R U . . .
C27 C 0.8496(2) 0.7905(5) 0.45812(10) 0.0520(11) Uani 1 1 d . . . . .
H27A H 0.882860 0.755493 0.452489 0.062 Uiso 1 1 calc R U . . .
H27B H 0.860579 0.855120 0.473538 0.062 Uiso 1 1 calc R U . . .
C28 C 0.82053(19) 0.6983(4) 0.47365(10) 0.0463(10) Uani 1 1 d . . . . .
C29 C 0.8470(2) 0.6052(5) 0.49048(10) 0.0498(11) Uani 1 1 d . . . . .
H29 H 0.884629 0.594248 0.491193 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8180(2) 0.5281(4) 0.50628(11) 0.0534(12) Uani 1 1 d . . . . .
H30 H 0.835727 0.463909 0.518059 0.064 Uiso 1 1 calc R U . . .
C31 C 0.7628(2) 0.5449(5) 0.50487(10) 0.0529(11) Uani 1 1 d . . . . .
H31 H 0.742284 0.493343 0.515754 0.064 Uiso 1 1 calc R U . . .
C32 C 0.7388(2) 0.6385(4) 0.48724(10) 0.0474(10) Uani 1 1 d . . . . .
H32 H 0.701004 0.649479 0.485798 0.057 Uiso 1 1 calc R U . . .
C33 C 0.8284(2) 0.9674(5) 0.42593(12) 0.0635(14) Uani 1 1 d . . . . .
H33A H 0.813780 0.994860 0.404099 0.076 Uiso 1 1 calc R U . . .
H33B H 0.868021 0.979341 0.429622 0.076 Uiso 1 1 calc R U . . .
C34 C 0.8043(2) 1.0382(5) 0.44951(11) 0.0591(12) Uani 1 1 d . . . . .
C35 C 0.8292(3) 1.1392(5) 0.46246(14) 0.0733(16) Uani 1 1 d . . . . .
H35 H 0.863169 1.162293 0.457575 0.088 Uiso 1 1 calc R U . . .
C36 C 0.8044(3) 1.2059(6) 0.48248(16) 0.0805(17) Uani 1 1 d . . . . .
H36 H 0.820946 1.276109 0.491672 0.097 Uiso 1 1 calc R U . . .
C37 C 0.7566(3) 1.1716(5) 0.48902(14) 0.0750(16) Uani 1 1 d . . . . .
H37 H 0.738444 1.218933 0.502299 0.090 Uiso 1 1 calc R U . . .
C38 C 0.7328(2) 1.0636(5) 0.47603(12) 0.0588(13) Uani 1 1 d . . . . .
C39 C 0.6524(2) 0.9272(5) 0.47587(11) 0.0563(13) Uani 1 1 d . . . . .
C40 C 0.6029(2) 0.9119(6) 0.49029(12) 0.0669(15) Uani 1 1 d . . . . .
C41 C 0.6104(3) 0.9582(8) 0.52482(14) 0.091(2) Uani 1 1 d . . . . .
H41A H 0.645609 0.932766 0.536385 0.137 Uiso 1 1 calc R U . . .
H41B H 0.581758 0.926482 0.535392 0.137 Uiso 1 1 calc R U . . .
H41C H 0.608633 1.044665 0.524624 0.137 Uiso 1 1 calc R U . . .
C42 C 0.5573(3) 0.9830(7) 0.46935(14) 0.079(2) Uani 1 1 d . . . . .
H42A H 0.565344 1.067594 0.471477 0.119 Uiso 1 1 calc R U . . .
H42B H 0.522878 0.966756 0.476358 0.119 Uiso 1 1 calc R U . . .
H42C H 0.554973 0.959370 0.447010 0.119 Uiso 1 1 calc R U . . .
C43 C 0.5877(3) 0.7827(7) 0.48967(15) 0.0736(17) Uani 1 1 d . . . . .
H43A H 0.580167 0.754991 0.467551 0.110 Uiso 1 1 calc R U . . .
H43B H 0.555509 0.772323 0.499519 0.110 Uiso 1 1 calc R U . . .
H43C H 0.617618 0.736891 0.501553 0.110 Uiso 1 1 calc R U . . .
C44 C 0.7520(3) 0.7258(7) 0.31724(16) 0.0765(17) Uani 1 1 d . . . . .
H44A H 0.736363 0.710367 0.294927 0.115 Uiso 1 1 calc R U . . .
H44B H 0.791431 0.723566 0.319774 0.115 Uiso 1 1 calc R U . . .
H44C H 0.740459 0.803897 0.323430 0.115 Uiso 1 1 calc R U . . .
C45 C 0.6563(2) 1.0381(5) 0.39707(12) 0.0563(12) Uani 1 1 d . . . . .
H45A H 0.629636 1.018502 0.410577 0.084 Uiso 1 1 calc R U . . .
H45B H 0.637689 1.065365 0.376226 0.084 Uiso 1 1 calc R U . . .
H45C H 0.680130 1.100766 0.407209 0.084 Uiso 1 1 calc R U . . .
C46 C 0.29012(19) 0.5852(4) 0.08474(10) 0.0453(10) Uani 1 1 d . . . . .
C47 C 0.2881(2) 0.6979(4) 0.07137(12) 0.0529(11) Uani 1 1 d . . . . .
H47 H 0.254746 0.738012 0.065412 0.063 Uiso 1 1 calc R U . . .
C48 C 0.3361(2) 0.7496(4) 0.06702(12) 0.0571(12) Uani 1 1 d . . . . .
H48 H 0.335804 0.826223 0.057864 0.069 Uiso 1 1 calc R U . . .
C49 C 0.3846(2) 0.6911(4) 0.07586(11) 0.0527(11) Uani 1 1 d . . . . .
H49 H 0.417562 0.725224 0.072189 0.063 Uiso 1 1 calc R U . . .
C50 C 0.38392(19) 0.5826(4) 0.09007(10) 0.0454(10) Uani 1 1 d . . . . .
C51 C 0.43505(19) 0.5172(4) 0.10284(10) 0.0446(10) Uani 1 1 d . . . . .
H51A H 0.462850 0.535692 0.089670 0.054 Uiso 1 1 calc R U . . .
H51B H 0.448703 0.543379 0.124929 0.054 Uiso 1 1 calc R U . . .
C52 C 0.41862(19) 0.3432(4) 0.06936(10) 0.0435(10) Uani 1 1 d . . . . .
H52A H 0.453899 0.315024 0.064948 0.052 Uiso 1 1 calc R U . . .
H52B H 0.406293 0.408015 0.054271 0.052 Uiso 1 1 calc R U . . .
C53 C 0.37847(17) 0.2434(4) 0.06393(9) 0.0410(9) Uani 1 1 d . . . . .
C54 C 0.3835(2) 0.1533(4) 0.04241(10) 0.0470(10) Uani 1 1 d . . . . .
H54 H 0.414038 0.149649 0.032014 0.056 Uiso 1 1 calc R U . . .
C55 C 0.3431(2) 0.0688(4) 0.03642(10) 0.0496(11) Uani 1 1 d . . . . .
H55 H 0.345305 0.007321 0.021507 0.059 Uiso 1 1 calc R U . . .
C56 C 0.2999(2) 0.0749(4) 0.05227(11) 0.0480(10) Uani 1 1 d . . . . .
H56 H 0.271630 0.018302 0.048300 0.058 Uiso 1 1 calc R U . . .
C57 C 0.29810(18) 0.1653(4) 0.07422(11) 0.0436(10) Uani 1 1 d . . . . .
H57 H 0.268800 0.168272 0.085656 0.052 Uiso 1 1 calc R U . . .
C58 C 0.23145(19) 0.4353(5) 0.10484(11) 0.0492(11) Uani 1 1 d . . . . .
C59 C 0.1723(2) 0.3995(5) 0.10206(12) 0.0562(12) Uani 1 1 d . . . . .
C60 C 0.1673(2) 0.3057(6) 0.12727(15) 0.0685(15) Uani 1 1 d . . . . .
H60A H 0.189992 0.237723 0.124254 0.103 Uiso 1 1 calc R U . . .
H60B H 0.129568 0.280295 0.125141 0.103 Uiso 1 1 calc R U . . .
H60C H 0.178996 0.339116 0.148561 0.103 Uiso 1 1 calc R U . . .
C61 C 0.1545(2) 0.3482(6) 0.06875(14) 0.0625(14) Uani 1 1 d . . . . .
H61A H 0.159543 0.407449 0.052731 0.094 Uiso 1 1 calc R U . . .
H61B H 0.116327 0.326024 0.066058 0.094 Uiso 1 1 calc R U . . .
H61C H 0.176227 0.278135 0.066101 0.094 Uiso 1 1 calc R U . . .
C62 C 0.1369(2) 0.5059(6) 0.10709(15) 0.0695(15) Uani 1 1 d . . . . .
H62A H 0.149255 0.539670 0.128269 0.104 Uiso 1 1 calc R U . . .
H62B H 0.099294 0.480247 0.105429 0.104 Uiso 1 1 calc R U . . .
H62C H 0.139496 0.565755 0.090781 0.104 Uiso 1 1 calc R U . . .
C63 C 0.47078(18) 0.3270(4) 0.12335(10) 0.0437(10) Uani 1 1 d . . . . .
H63A H 0.505131 0.343032 0.115712 0.052 Uiso 1 1 calc R U . . .
H63B H 0.474138 0.356643 0.145478 0.052 Uiso 1 1 calc R U . . .
C64 C 0.46029(18) 0.1969(4) 0.12276(10) 0.0421(9) Uani 1 1 d . . . . .
C65 C 0.49354(19) 0.1193(5) 0.10919(11) 0.0472(10) Uani 1 1 d . . . . .
H65 H 0.523454 0.150225 0.100899 0.057 Uiso 1 1 calc R U . . .
C66 C 0.4838(2) -0.0020(5) 0.10754(12) 0.0530(12) Uani 1 1 d . . . . .
C67 C 0.43983(19) -0.0434(4) 0.11900(11) 0.0489(11) Uani 1 1 d . . . . .
H67 H 0.431928 -0.125419 0.117263 0.059 Uiso 1 1 calc R U . . .
C68 C 0.40609(18) 0.0296(4) 0.13310(10) 0.0455(10) Uani 1 1 d . . . . .
C69 C 0.41680(17) 0.1504(4) 0.13517(10) 0.0414(9) Uani 1 1 d . . . . .
C70 C 0.5227(2) -0.0822(6) 0.09410(15) 0.0688(15) Uani 1 1 d . . . . .
H70A H 0.510715 -0.164369 0.094847 0.103 Uiso 1 1 calc R U . . .
H70B H 0.558894 -0.074086 0.106791 0.103 Uiso 1 1 calc R U . . .
H70C H 0.523743 -0.059993 0.071953 0.103 Uiso 1 1 calc R U . . .
C71 C 0.3618(2) -0.0210(5) 0.14861(11) 0.0513(11) Uani 1 1 d . . . . .
H71A H 0.327355 0.019779 0.140409 0.062 Uiso 1 1 calc R U . . .
H71B H 0.357195 -0.105958 0.143358 0.062 Uiso 1 1 calc R U . . .
C72 C 0.4293(2) -0.0594(5) 0.19664(12) 0.0571(12) Uani 1 1 d . . . . .
H72A H 0.435300 -0.128841 0.183538 0.068 Uiso 1 1 calc R U . . .
H72B H 0.429768 -0.086712 0.218770 0.068 Uiso 1 1 calc R U . . .
C73 C 0.4743(2) 0.0293(4) 0.19613(11) 0.0497(11) Uani 1 1 d . . . . .
C74 C 0.5227(2) -0.0041(5) 0.18790(12) 0.0544(12) Uani 1 1 d . . . . .
H74 H 0.528911 -0.084004 0.182695 0.065 Uiso 1 1 calc R U . . .
C75 C 0.5625(2) 0.0810(5) 0.18730(12) 0.0579(12) Uani 1 1 d . . . . .
H75 H 0.595644 0.061009 0.180712 0.069 Uiso 1 1 calc R U . . .
C76 C 0.5529(2) 0.1952(5) 0.19649(12) 0.0569(12) Uani 1 1 d . . . . .
H76 H 0.579647 0.254725 0.196990 0.068 Uiso 1 1 calc R U . . .
C77 C 0.5031(2) 0.2209(5) 0.20498(11) 0.0510(11) Uani 1 1 d . . . . .
H77 H 0.496183 0.299240 0.211265 0.061 Uiso 1 1 calc R U . . .
C78 C 0.3336(2) -0.0597(6) 0.19969(13) 0.0659(15) Uani 1 1 d . . . . .
H78A H 0.336395 -0.146878 0.198678 0.079 Uiso 1 1 calc R U . . .
H78B H 0.297465 -0.036350 0.188407 0.079 Uiso 1 1 calc R U . . .
C79 C 0.3403(2) -0.0211(6) 0.23400(13) 0.0689(16) Uani 1 1 d . . . . .
C80 C 0.3245(3) -0.0910(7) 0.25708(15) 0.0810(19) Uani 1 1 d . . . . .
H80 H 0.307703 -0.165073 0.251576 0.097 Uiso 1 1 calc R U . . .
C81 C 0.3332(3) -0.0532(8) 0.28821(16) 0.092(2) Uani 1 1 d . . . . .
H81 H 0.322575 -0.101026 0.304420 0.111 Uiso 1 1 calc R U . . .
C82 C 0.3574(3) 0.0555(7) 0.29575(15) 0.0781(18) Uani 1 1 d . . . . .
H82 H 0.364230 0.083623 0.317083 0.094 Uiso 1 1 calc R U . . .
C83 C 0.3716(2) 0.1221(6) 0.27074(13) 0.0654(14) Uani 1 1 d . . . . .
C84 C 0.4044(3) 0.3241(5) 0.26040(14) 0.0646(14) Uani 1 1 d . . . . .
C85 C 0.4270(3) 0.4354(6) 0.27772(15) 0.0747(17) Uani 1 1 d . . . . .
C86 C 0.4872(4) 0.4225(9) 0.2843(2) 0.107(3) Uani 1 1 d . . . . .
H86A H 0.503217 0.490259 0.296789 0.160 Uiso 1 1 calc R U . . .
H86B H 0.500882 0.419310 0.264065 0.160 Uiso 1 1 calc R U . . .
H86C H 0.496916 0.349542 0.296285 0.160 Uiso 1 1 calc R U . . .
C87 C 0.4045(4) 0.4544(8) 0.30852(19) 0.101(3) Uani 1 1 d . . . . .
H87A H 0.426599 0.411104 0.325946 0.152 Uiso 1 1 calc R U . . .
H87B H 0.367220 0.425496 0.305709 0.152 Uiso 1 1 calc R U . . .
H87C H 0.405139 0.538890 0.313652 0.152 Uiso 1 1 calc R U . . .
C88 C 0.4113(6) 0.5396(7) 0.25552(19) 0.123(4) Uani 1 1 d . . . . .
H88A H 0.429116 0.611231 0.265010 0.184 Uiso 1 1 calc R U . . .
H88B H 0.372074 0.550394 0.252275 0.184 Uiso 1 1 calc R U . . .
H88C H 0.422589 0.524198 0.234972 0.184 Uiso 1 1 calc R U . . .
C89 C 0.3461(4) 0.5769(7) 0.1697(2) 0.107(3) Uani 1 1 d . . . . .
H89A H 0.361634 0.640158 0.158379 0.160 Uiso 1 1 calc R U . . .
H89B H 0.352229 0.594129 0.192558 0.160 Uiso 1 1 calc R U . . .
H89C H 0.307190 0.571751 0.161764 0.160 Uiso 1 1 calc R U . . .
S3 S 0.51128(6) 0.62104(13) 0.18998(3) 0.0605(3) Uani 1 1 d . . . . .
S4 S 0.50286(6) 0.15949(12) 0.35852(3) 0.0579(3) Uani 1 1 d . . . . .
S5 S 0.78064(6) 0.10003(13) 0.34037(3) 0.0581(3) Uani 1 1 d . . . . .
O17 O 0.4860(2) 0.5072(4) 0.18985(11) 0.0807(13) Uani 1 1 d . . . . .
O18 O 0.4793(2) 0.7012(4) 0.16745(11) 0.0811(13) Uani 1 1 d . . . . .
O19 O 0.5317(2) 0.6733(4) 0.21990(10) 0.0829(13) Uani 1 1 d . . . . .
O20 O 0.54503(17) 0.2300(4) 0.34921(11) 0.0706(11) Uani 1 1 d . . . . .
O21 O 0.5134(2) 0.0365(4) 0.36072(13) 0.0828(13) Uani 1 1 d . . . . .
O22 O 0.44896(16) 0.1897(4) 0.34340(9) 0.0671(10) Uani 1 1 d . . . . .
O23 O 0.83570(18) 0.0795(6) 0.35327(11) 0.0985(18) Uani 1 1 d . . . . .
O24 O 0.7453(2) 0.0096(5) 0.34803(10) 0.0898(15) Uani 1 1 d . . . . .
O25 O 0.7638(3) 0.2160(5) 0.34346(14) 0.1079(19) Uani 1 1 d . . . . .
O29 O 0.7825(3) 0.4418(6) 0.32206(15) 0.1038(17) Uani 1 1 d D . . . .
H29O H 0.780(5) 0.377(4) 0.3347(8) 0.156 Uiso 1 1 d D U . . .
C93 C 0.5687(3) 0.5964(9) 0.17086(17) 0.089(2) Uani 1 1 d . . . . .
C94 C 0.5036(2) 0.2046(5) 0.39978(14) 0.0586(12) Uani 1 1 d . . . . .
C95 C 0.7766(3) 0.0829(7) 0.29715(14) 0.0714(16) Uani 1 1 d . . . . .
C97 C 0.7782(5) 0.4329(11) 0.2888(3) 0.120(3) Uani 1 1 d D . . . .
H97A H 0.765903 0.508544 0.278928 0.180 Uiso 1 1 calc R U . . .
H97B H 0.752143 0.370935 0.280785 0.180 Uiso 1 1 calc R U . . .
H97C H 0.813509 0.413000 0.283422 0.180 Uiso 1 1 calc R U . . .
O30 O 0.250000 0.5142(10) 0.250000 0.161(5) Uani 1 2 d S T P . .
H30A H 0.251548 0.580629 0.241403 0.242 Uiso 0.5 1 calc R U P B .
C98 C 0.2956(6) 0.4450(17) 0.2454(7) 0.131(9) Uani 0.5 1 d . . P B -1
H98A H 0.283204 0.373415 0.233406 0.197 Uiso 0.5 1 calc R U P B -1
H98B H 0.316377 0.422982 0.266172 0.197 Uiso 0.5 1 calc R U P B -1
H98C H 0.318442 0.491188 0.233470 0.197 Uiso 0.5 1 calc R U P B -1
O31 O 0.2472(3) 0.7197(9) 0.3010(2) 0.159(4) Uani 1 1 d . . . . .
H31A H 0.234734 0.709833 0.317930 0.239 Uiso 1 1 calc R U . . .
C99 C 0.2865(12) 0.6348(15) 0.2990(5) 0.318(18) Uani 1 1 d . . . . .
H99A H 0.311826 0.631685 0.319251 0.477 Uiso 1 1 calc R U . . .
H99B H 0.306110 0.655472 0.281769 0.477 Uiso 1 1 calc R U . . .
H99C H 0.269328 0.557468 0.294694 0.477 Uiso 1 1 calc R U . . .
F1 F 0.5571(2) 0.2569(5) 0.52371(14) 0.0684(14) Uani 0.645(4) 1 d D . P C 1
F2 F 0.5302(3) 0.3623(14) 0.4818(2) 0.072(2) Uani 0.645(4) 1 d D . P C 1
F3 F 0.5545(2) 0.4466(5) 0.52692(14) 0.0739(15) Uani 0.645(4) 1 d D . P C 1
C91 C 0.5652(3) 0.3586(7) 0.50866(18) 0.0560(17) Uani 0.645(4) 1 d D . P C 1
S1 S 0.63445(7) 0.36399(16) 0.50184(4) 0.0485(6) Uani 0.645(4) 1 d D . P C 1
O11 O 0.6661(6) 0.3644(17) 0.5329(4) 0.064(4) Uani 0.645(4) 1 d D . P C 1
O12 O 0.6385(2) 0.2592(6) 0.48372(18) 0.0682(17) Uani 0.645(4) 1 d D . P C 1
O13 O 0.6352(3) 0.4744(5) 0.48498(17) 0.0653(17) Uani 0.645(4) 1 d D . P C 1
F1A F 0.5753(11) 0.5145(14) 0.4999(6) 0.219(11) Uani 0.355(4) 1 d D . P C 2
F2A F 0.5417(7) 0.368(3) 0.4733(4) 0.087(6) Uani 0.355(4) 1 d D . P C 2
F3A F 0.6228(7) 0.413(3) 0.4705(4) 0.219(11) Uani 0.355(4) 1 d D . P C 2
C91A C 0.5871(6) 0.4100(14) 0.4896(4) 0.103(5) Uani 0.355(4) 1 d D . P C 2
S1A S 0.61515(14) 0.3151(3) 0.52269(8) 0.0551(11) Uani 0.355(4) 1 d D . P C 2
O11A O 0.6654(9) 0.365(3) 0.5369(8) 0.063(7) Uani 0.355(4) 1 d D . P C 2
O12A O 0.6188(9) 0.2044(14) 0.5085(5) 0.143(9) Uani 0.355(4) 1 d D . P C 2
O13A O 0.5743(7) 0.330(3) 0.5416(4) 0.154(10) Uani 0.355(4) 1 d D . P C 2
F4 F 0.3772(2) 0.8521(7) 0.36102(12) 0.144(3) Uani 1 1 d D . . . .
F5 F 0.3749(2) 0.8171(6) 0.40943(12) 0.1194(18) Uani 1 1 d D . . . .
F6 F 0.3852(2) 0.9913(6) 0.39500(16) 0.129(2) Uani 1 1 d D . . . .
C92 C 0.3600(3) 0.8925(7) 0.38623(15) 0.0800(18) Uani 1 1 d D . . . .
S2 S 0.28718(7) 0.91403(19) 0.37844(4) 0.0830(5) Uani 1 1 d D . . . .
O14 O 0.2672(3) 0.8004(6) 0.36768(19) 0.126(2) Uani 1 1 d D . . . .
O15 O 0.2795(2) 1.0074(6) 0.35428(12) 0.1020(18) Uani 1 1 d D . . . .
O16 O 0.2765(3) 0.9441(6) 0.40833(13) 0.1034(17) Uani 1 1 d D . . . .
F7 F 0.55590(15) 0.5525(4) 0.14197(8) 0.0820(10) Uani 1 1 d . . . . .
F8 F 0.6020(2) 0.5182(8) 0.18872(14) 0.156(3) Uani 1 1 d . . . . .
F9 F 0.5976(2) 0.6913(6) 0.16989(14) 0.126(2) Uani 1 1 d . . . . .
F10 F 0.47082(16) 0.1385(4) 0.41379(9) 0.0807(10) Uani 1 1 d . . . . .
F11 F 0.55345(14) 0.1960(4) 0.41655(9) 0.0800(10) Uani 1 1 d . . . . .
F12 F 0.48783(15) 0.3157(3) 0.40140(8) 0.0707(9) Uani 1 1 d . . . . .
F13 F 0.81012(15) 0.1507(4) 0.28565(8) 0.0803(10) Uani 1 1 d . . . . .
F14 F 0.7895(3) -0.0262(5) 0.29042(12) 0.130(2) Uani 1 1 d . . . . .
F15 F 0.72706(16) 0.1084(6) 0.28256(9) 0.1082(17) Uani 1 1 d . . . . .
F16 F 0.0581(2) 0.8825(5) 0.47990(12) 0.1007(15) Uani 0.545(10) 1 d . . P D 1
F17 F 0.0370(2) 0.8519(6) 0.52877(13) 0.1144(18) Uani 0.545(10) 1 d . . P D 1
F18 F -0.02792(19) 0.8784(5) 0.48749(11) 0.0982(14) Uani 0.545(10) 1 d . . P D 1
C96 C 0.02492(16) 0.8407(5) 0.49867(9) 0.1135(18) Uani 0.545(10) 1 d . . P D 1
S6 S 0.01717(12) 0.6693(3) 0.48765(7) 0.0912(13) Uani 0.545(10) 1 d . . P D 1
O26 O -0.0146(3) 0.6325(6) 0.50873(15) 0.121(2) Uani 0.545(10) 1 d . . P D 1
O27 O 0.0715(2) 0.6348(6) 0.49681(16) 0.119(2) Uani 0.545(10) 1 d . . P D 1
O28 O -0.0027(3) 0.6606(6) 0.45681(17) 0.130(2) Uani 0.545(10) 1 d . . P D 1
F16A F -0.0146(3) 0.6325(6) 0.50873(15) 0.121(2) Uani 0.455(10) 1 d . . P D 2
F17A F 0.0715(2) 0.6348(6) 0.49681(16) 0.119(2) Uani 0.455(10) 1 d . . P D 2
F18A F -0.0027(3) 0.6606(6) 0.45681(17) 0.130(2) Uani 0.455(10) 1 d . . P D 2
C96A C 0.01717(12) 0.6693(3) 0.48765(7) 0.0912(13) Uani 0.455(10) 1 d . . P D 2
S6A S 0.02492(16) 0.8407(5) 0.49867(9) 0.1135(18) Uani 0.455(10) 1 d . . P D 2
O26A O 0.0581(2) 0.8825(5) 0.47990(12) 0.1007(15) Uani 0.455(10) 1 d . . P D 2
O27A O 0.0370(2) 0.8519(6) 0.52877(13) 0.1144(18) Uani 0.455(10) 1 d . . P D 2
O28A O -0.02792(19) 0.8784(5) 0.48749(11) 0.0982(14) Uani 0.455(10) 1 d . . P D
2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Fe1 O1 118.89(13) . . ?
O5 Fe1 N2 98.13(14) . . ?
O1 Fe1 N2 87.91(15) . . ?
O5 Fe1 O2 85.93(12) . . ?
O1 Fe1 O2 84.05(13) . . ?
N2 Fe1 O2 171.96(14) . . ?
O5 Fe1 N3 152.97(14) . . ?
O1 Fe1 N3 82.90(14) . . ?
N2 Fe1 N3 98.50(15) . . ?
O2 Fe1 N3 80.40(14) . . ?
O5 Fe1 N4 88.40(13) . . ?
O1 Fe1 N4 150.98(14) . . ?
N2 Fe1 N4 77.89(15) . . ?
O2 Fe1 N4 109.28(14) . . ?
N3 Fe1 N4 74.49(14) . . ?
O5 Fe2 O3 113.60(13) . . ?
O5 Fe2 N7 91.62(13) . . ?
O3 Fe2 N7 89.29(13) . . ?
O5 Fe2 O4 84.97(12) . . ?
O3 Fe2 O4 89.43(12) . . ?
N7 Fe2 O4 175.53(14) . . ?
O5 Fe2 N6 161.16(16) . . ?
O3 Fe2 N6 83.42(16) . . ?
N7 Fe2 N6 96.81(14) . . ?
O4 Fe2 N6 87.29(13) . . ?
O5 Fe2 N8 89.52(14) . . ?
O3 Fe2 N8 154.24(14) . . ?
N7 Fe2 N8 78.37(14) . . ?
O4 Fe2 N8 104.45(13) . . ?
N6 Fe2 N8 75.82(17) . . ?
O10 Fe3 O6 113.54(13) . . ?
O10 Fe3 N11 91.41(13) . . ?
O6 Fe3 N11 91.88(14) . . ?
O10 Fe3 O7 85.77(13) . . ?
O6 Fe3 O7 92.68(14) . . ?
N11 Fe3 O7 175.31(15) . . ?
O10 Fe3 N10 163.10(14) . . ?
O6 Fe3 N10 81.97(14) . . ?
N11 Fe3 N10 94.86(13) . . ?
O7 Fe3 N10 86.85(13) . . ?
O10 Fe3 N12 90.62(13) . . ?
O6 Fe3 N12 154.39(13) . . ?
N11 Fe3 N12 78.59(13) . . ?
O7 Fe3 N12 97.66(14) . . ?
N10 Fe3 N12 75.32(14) . . ?
O8 Fe4 O10 117.99(14) . . ?
O8 Fe4 N15 91.74(17) . . ?
O10 Fe4 N15 88.20(13) . . ?
O8 Fe4 O9A 76.0(4) . . ?
O10 Fe4 O9A 92.2(3) . . ?
N15 Fe4 O9A 166.3(4) . . ?
O8 Fe4 N16 152.29(15) . . ?
O10 Fe4 N16 88.32(14) . . ?
N15 Fe4 N16 79.82(15) . . ?
O9A Fe4 N16 113.9(4) . . ?
O8 Fe4 O9 99.2(3) . . ?
O10 Fe4 O9 86.8(2) . . ?
N15 Fe4 O9 169.1(3) . . ?
N16 Fe4 O9 90.3(3) . . ?
O8 Fe4 N14 80.62(17) . . ?
O10 Fe4 N14 161.03(17) . . ?
N15 Fe4 N14 95.23(16) . . ?
O9A Fe4 N14 88.9(3) . . ?
N16 Fe4 N14 74.01(17) . . ?
O9 Fe4 N14 86.5(2) . . ?
C13 O1 Fe1 135.0(3) . . ?
C44 O2 Fe1 128.2(4) . . ?
C44 O2 H2O 115.9 . . ?
Fe1 O2 H2O 115.9 . . ?
C39 O3 Fe2 135.2(4) . . ?
C45 O4 Fe2 122.8(3) . . ?
C45 O4 H4O 118.6 . . ?
Fe2 O4 H4O 118.6 . . ?
C24 O5 Fe2 115.6(2) . . ?
C24 O5 Fe1 108.2(2) . . ?
Fe2 O5 Fe1 136.05(15) . . ?
C58 O6 Fe3 133.5(3) . . ?
C89 O7 Fe3 125.3(4) . . ?
C89 O7 H7 117.4 . . ?
Fe3 O7 H7 117.4 . . ?
C84 O8 Fe4 134.3(4) . . ?
C90 O9 Fe4 116.8(15) . . ?
C90 O9 H9O1 121.6 . . ?
Fe4 O9 H9O1 121.6 . . ?
O9 C90 H90A 109.5 . . ?
O9 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
O9 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C90A O9A Fe4 130.5(12) . . ?
C90A O9A H9O2 114.8 . . ?
Fe4 O9A H9O2 114.8 . . ?
O9A C90A H90D 109.5 . . ?
O9A C90A H90E 109.5 . . ?
H90D C90A H90E 109.5 . . ?
O9A C90A H90F 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C69 O10 Fe3 114.9(2) . . ?
C69 O10 Fe4 115.9(2) . . ?
Fe3 O10 Fe4 129.21(16) . . ?
C13 N1 C12 130.5(4) . . ?
C13 N1 H1A 114.7 . . ?
C12 N1 H1A 114.7 . . ?
C5 N2 C1 118.0(4) . . ?
C5 N2 Fe1 116.8(3) . . ?
C1 N2 Fe1 125.2(3) . . ?
C12 N3 C8 118.5(4) . . ?
C12 N3 Fe1 125.9(3) . . ?
C8 N3 Fe1 113.2(3) . . ?
C7 N4 C6 110.4(4) . . ?
C7 N4 C18 110.3(4) . . ?
C6 N4 C18 109.9(4) . . ?
C7 N4 Fe1 107.2(3) . . ?
C6 N4 Fe1 108.2(3) . . ?
C18 N4 Fe1 110.7(3) . . ?
C39 N5 C38 132.4(5) . . ?
C39 N5 H5A 113.8 . . ?
C38 N5 H5A 113.8 . . ?
C38 N6 C34 117.9(5) . . ?
C38 N6 Fe2 128.1(4) . . ?
C34 N6 Fe2 114.1(4) . . ?
C32 N7 C28 118.4(4) . . ?
C32 N7 Fe2 124.2(3) . . ?
C28 N7 Fe2 114.5(3) . . ?
C33 N8 C26 111.2(4) . . ?
C33 N8 C27 110.3(4) . . ?
C26 N8 C27 110.7(4) . . ?
C33 N8 Fe2 106.1(3) . . ?
C26 N8 Fe2 109.4(3) . . ?
C27 N8 Fe2 109.0(3) . . ?
C58 N9 C46 130.2(4) . . ?
C58 N9 H9A 114.9 . . ?
C46 N9 H9A 114.9 . . ?
C46 N10 C50 118.3(4) . . ?
C46 N10 Fe3 128.0(3) . . ?
C50 N10 Fe3 113.5(3) . . ?
C53 N11 C57 119.0(4) . . ?
C53 N11 Fe3 114.4(3) . . ?
C57 N11 Fe3 124.1(3) . . ?
C51 N12 C52 110.3(3) . . ?
C51 N12 C63 110.8(3) . . ?
C52 N12 C63 110.6(3) . . ?
C51 N12 Fe3 106.6(3) . . ?
C52 N12 Fe3 109.3(3) . . ?
C63 N12 Fe3 109.2(3) . . ?
C84 N13 C83 130.1(5) . . ?
C84 N13 H13A 115.0 . . ?
C83 N13 H13A 115.0 . . ?
C83 N14 C79 118.2(5) . . ?
C83 N14 Fe4 127.9(4) . . ?
C79 N14 Fe4 113.8(4) . . ?
C77 N15 C73 119.4(5) . . ?
C77 N15 Fe4 122.5(3) . . ?
C73 N15 Fe4 113.3(3) . . ?
C78 N16 C71 110.7(4) . . ?
C78 N16 C72 109.8(4) . . ?
C71 N16 C72 110.7(4) . . ?
C78 N16 Fe4 107.3(4) . . ?
C71 N16 Fe4 111.4(3) . . ?
C72 N16 Fe4 106.9(3) . . ?
N2 C1 C2 123.1(5) . . ?
N2 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N2 C5 C4 121.5(5) . . ?
N2 C5 C6 116.7(4) . . ?
C4 C5 C6 121.6(4) . . ?
N4 C6 C5 113.9(4) . . ?
N4 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N4 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N4 C7 C8 111.5(4) . . ?
N4 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N4 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 122.5(5) . . ?
N3 C8 C7 117.8(4) . . ?
C9 C8 C7 119.5(5) . . ?
C8 C9 C10 118.2(6) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N3 C12 C11 121.9(5) . . ?
N3 C12 N1 119.5(4) . . ?
C11 C12 N1 118.6(5) . . ?
O1 C13 N1 122.5(5) . . ?
O1 C13 C14 120.3(5) . . ?
N1 C13 C14 117.2(4) . . ?
C15 C14 C17 110.5(5) . . ?
C15 C14 C13 110.3(4) . . ?
C17 C14 C13 106.6(5) . . ?
C15 C14 C16 108.9(5) . . ?
C17 C14 C16 110.5(4) . . ?
C13 C14 C16 109.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 111.1(4) . . ?
N4 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N4 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C24 C19 C20 119.2(5) . . ?
C24 C19 C18 119.6(4) . . ?
C20 C19 C18 121.2(4) . . ?
C21 C20 C19 121.7(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 117.7(5) . . ?
C20 C21 C25 121.7(6) . . ?
C22 C21 C25 120.6(6) . . ?
C23 C22 C21 122.3(5) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 118.2(5) . . ?
C22 C23 C26 122.2(5) . . ?
C24 C23 C26 119.5(4) . . ?
O5 C24 C19 119.5(4) . . ?
O5 C24 C23 119.7(4) . . ?
C19 C24 C23 120.8(4) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 N8 110.2(4) . . ?
C23 C26 H26A 109.6 . . ?
N8 C26 H26A 109.6 . . ?
C23 C26 H26B 109.6 . . ?
N8 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 N8 113.0(4) . . ?
C28 C27 H27A 109.0 . . ?
N8 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
N8 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
N7 C28 C29 121.5(5) . . ?
N7 C28 C27 116.1(4) . . ?
C29 C28 C27 122.3(5) . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 118.0(5) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
N7 C32 C31 123.1(5) . . ?
N7 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
N8 C33 C34 110.7(4) . . ?
N8 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
N6 C34 C35 123.1(6) . . ?
N6 C34 C33 116.4(5) . . ?
C35 C34 C33 120.4(6) . . ?
C36 C35 C34 119.0(7) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 C35 119.4(6) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.0(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
N6 C38 N5 119.9(5) . . ?
N6 C38 C37 120.5(6) . . ?
N5 C38 C37 119.6(6) . . ?
O3 C39 N5 120.8(5) . . ?
O3 C39 C40 121.1(5) . . ?
N5 C39 C40 118.2(5) . . ?
C39 C40 C43 109.4(5) . . ?
C39 C40 C41 112.2(6) . . ?
C43 C40 C41 109.6(6) . . ?
C39 C40 C42 106.9(5) . . ?
C43 C40 C42 109.4(6) . . ?
C41 C40 C42 109.3(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O4 C45 H45A 109.5 . . ?
O4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N10 C46 C47 122.1(5) . . ?
N10 C46 N9 119.9(4) . . ?
C47 C46 N9 118.0(4) . . ?
C48 C47 C46 118.1(5) . . ?
C48 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
C47 C48 C49 120.7(5) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 118.2(5) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
N10 C50 C49 122.5(4) . . ?
N10 C50 C51 115.7(4) . . ?
C49 C50 C51 121.8(4) . . ?
N12 C51 C50 110.8(4) . . ?
N12 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
N12 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
N12 C52 C53 112.1(4) . . ?
N12 C52 H52A 109.2 . . ?
C53 C52 H52A 109.2 . . ?
N12 C52 H52B 109.2 . . ?
C53 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
N11 C53 C54 122.0(4) . . ?
N11 C53 C52 116.8(4) . . ?
C54 C53 C52 121.1(4) . . ?
C55 C54 C53 118.8(5) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 119.0(4) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
N11 C57 C56 121.9(5) . . ?
N11 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
O6 C58 N9 122.7(5) . . ?
O6 C58 C59 121.3(5) . . ?
N9 C58 C59 115.9(4) . . ?
C58 C59 C61 107.5(4) . . ?
C58 C59 C60 109.0(4) . . ?
C61 C59 C60 109.9(5) . . ?
C58 C59 C62 111.2(5) . . ?
C61 C59 C62 110.0(5) . . ?
C60 C59 C62 109.1(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N12 109.9(3) . . ?
C64 C63 H63A 109.7 . . ?
N12 C63 H63A 109.7 . . ?
C64 C63 H63B 109.7 . . ?
N12 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C69 C64 C65 118.7(4) . . ?
C69 C64 C63 120.8(4) . . ?
C65 C64 C63 120.5(4) . . ?
C66 C65 C64 121.7(5) . . ?
C66 C65 H65 119.1 . . ?
C64 C65 H65 119.1 . . ?
C67 C66 C65 117.7(5) . . ?
C67 C66 C70 122.9(5) . . ?
C65 C66 C70 119.3(5) . . ?
C66 C67 C68 122.8(5) . . ?
C66 C67 H67 118.6 . . ?
C68 C67 H67 118.6 . . ?
C67 C68 C69 119.0(5) . . ?
C67 C68 C71 121.1(5) . . ?
C69 C68 C71 119.7(4) . . ?
O10 C69 C68 120.4(4) . . ?
O10 C69 C64 119.5(4) . . ?
C68 C69 C64 120.1(4) . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N16 C71 C68 109.8(4) . . ?
N16 C71 H71A 109.7 . . ?
C68 C71 H71A 109.7 . . ?
N16 C71 H71B 109.7 . . ?
C68 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
N16 C72 C73 111.1(4) . . ?
N16 C72 H72A 109.4 . . ?
C73 C72 H72A 109.4 . . ?
N16 C72 H72B 109.4 . . ?
C73 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
N15 C73 C74 122.1(5) . . ?
N15 C73 C72 116.7(5) . . ?
C74 C73 C72 121.1(5) . . ?
C73 C74 C75 119.0(5) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C76 C75 C74 118.7(5) . . ?
C76 C75 H75 120.7 . . ?
C74 C75 H75 120.7 . . ?
C75 C76 C77 118.5(5) . . ?
C75 C76 H76 120.7 . . ?
C77 C76 H76 120.7 . . ?
N15 C77 C76 122.3(5) . . ?
N15 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
N16 C78 C79 110.6(5) . . ?
N16 C78 H78A 109.5 . . ?
C79 C78 H78A 109.5 . . ?
N16 C78 H78B 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
N14 C79 C80 122.1(6) . . ?
N14 C79 C78 116.0(5) . . ?
C80 C79 C78 121.9(6) . . ?
C79 C80 C81 119.5(7) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 H80 120.2 . . ?
C80 C81 C82 119.4(6) . . ?
C80 C81 H81 120.3 . . ?
C82 C81 H81 120.3 . . ?
C81 C82 C83 117.4(6) . . ?
C81 C82 H82 121.3 . . ?
C83 C82 H82 121.3 . . ?
N14 C83 C82 123.2(6) . . ?
N14 C83 N13 120.0(5) . . ?
C82 C83 N13 116.7(5) . . ?
O8 C84 N13 122.5(6) . . ?
O8 C84 C85 121.1(5) . . ?
N13 C84 C85 116.4(5) . . ?
C86 C85 C88 109.8(8) . . ?
C86 C85 C84 107.0(6) . . ?
C88 C85 C84 107.8(6) . . ?
C86 C85 C87 111.3(7) . . ?
C88 C85 C87 109.2(6) . . ?
C84 C85 C87 111.7(6) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O7 C89 H89A 109.5 . . ?
O7 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O7 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O19 S3 O17 118.0(3) . . ?
O19 S3 O18 114.0(3) . . ?
O17 S3 O18 111.2(3) . . ?
O19 S3 C93 105.9(3) . . ?
O17 S3 C93 104.4(4) . . ?
O18 S3 C93 101.2(4) . . ?
O21 S4 O20 115.2(3) . . ?
O21 S4 O22 114.5(3) . . ?
O20 S4 O22 115.3(3) . . ?
O21 S4 C94 103.9(3) . . ?
O20 S4 C94 102.9(2) . . ?
O22 S4 C94 102.6(3) . . ?
O25 S5 O23 114.2(4) . . ?
O25 S5 O24 116.3(4) . . ?
O23 S5 O24 113.5(3) . . ?
O25 S5 C95 103.2(3) . . ?
O23 S5 C95 104.7(3) . . ?
O24 S5 C95 102.8(3) . . ?
C97 O29 H29O 122(3) . . ?
F9 C93 F7 109.4(7) . . ?
F9 C93 F8 105.1(7) . . ?
F7 C93 F8 107.8(7) . . ?
F9 C93 S3 112.5(7) . . ?
F7 C93 S3 113.2(5) . . ?
F8 C93 S3 108.3(6) . . ?
F12 C94 F10 107.3(5) . . ?
F12 C94 F11 107.7(5) . . ?
F10 C94 F11 108.4(4) . . ?
F12 C94 S4 111.2(4) . . ?
F10 C94 S4 111.6(4) . . ?
F11 C94 S4 110.4(4) . . ?
F13 C95 F14 105.9(6) . . ?
F13 C95 F15 108.3(5) . . ?
F14 C95 F15 110.3(6) . . ?
F13 C95 S5 112.8(4) . . ?
F14 C95 S5 110.0(5) . . ?
F15 C95 S5 109.5(5) . . ?
O29 C97 H97A 109.5 . . ?
O29 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O29 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 O30 H30A 109.5 . . ?
C98 O30 H30A 130.4(7) . 2 ?
H30A O30 H30A 53.0 . 2 ?
O30 C98 H98A 109.5 . . ?
O30 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O30 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C99 O31 H31A 109.5 . . ?
O31 C99 H99A 109.5 . . ?
O31 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O31 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
F2 C91 F3 108.4(9) . . ?
F2 C91 F1 107.9(9) . . ?
F3 C91 F1 107.6(7) . . ?
F2 C91 S1 112.1(7) . . ?
F3 C91 S1 111.4(6) . . ?
F1 C91 S1 109.3(5) . . ?
O11 S1 O12 115.2(8) . . ?
O11 S1 O13 114.0(8) . . ?
O12 S1 O13 116.3(4) . . ?
O11 S1 C91 104.6(9) . . ?
O12 S1 C91 102.5(4) . . ?
O13 S1 C91 101.7(4) . . ?
F3A C91A F1A 113.6(19) . . ?
F3A C91A F2A 107.7(16) . . ?
F1A C91A F2A 106.1(18) . . ?
F3A C91A S1A 106.3(12) . . ?
F1A C91A S1A 110.7(12) . . ?
F2A C91A S1A 112.5(14) . . ?
O12A S1A O13A 117.0(15) . . ?
O12A S1A O11A 114.7(14) . . ?
O13A S1A O11A 113.0(17) . . ?
O12A S1A C91A 103.9(10) . . ?
O13A S1A C91A 98.6(11) . . ?
O11A S1A C91A 107.3(14) . . ?
F4 C92 F6 108.8(7) . . ?
F4 C92 F5 107.4(7) . . ?
F6 C92 F5 106.2(6) . . ?
F4 C92 S2 111.0(5) . . ?
F6 C92 S2 111.1(5) . . ?
F5 C92 S2 112.0(5) . . ?
O16 S2 O14 113.8(4) . . ?
O16 S2 O15 116.4(4) . . ?
O14 S2 O15 115.3(4) . . ?
O16 S2 C92 102.1(4) . . ?
O14 S2 C92 103.1(4) . . ?
O15 S2 C92 103.5(3) . . ?
F17 C96 F16 120.1(5) . . ?
F17 C96 F18 111.3(5) . . ?
F16 C96 F18 110.0(4) . . ?
F17 C96 S6 109.3(4) . . ?
F16 C96 S6 104.5(4) . . ?
F18 C96 S6 99.6(4) . . ?
O28 S6 O26 117.7(5) . . ?
O28 S6 O27 115.9(5) . . ?
O26 S6 O27 112.4(4) . . ?
O28 S6 C96 108.0(4) . . ?
O26 S6 C96 100.8(4) . . ?
O27 S6 C96 98.8(4) . . ?
F18A C96A F16A 117.7(5) . . ?
F18A C96A F17A 115.9(5) . . ?
F16A C96A F17A 112.4(4) . . ?
F18A C96A S6A 108.0(4) . . ?
F16A C96A S6A 100.8(4) . . ?
F17A C96A S6A 98.8(4) . . ?
O27A S6A O26A 120.1(5) . . ?
O27A S6A O28A 111.3(5) . . ?
O26A S6A O28A 110.0(4) . . ?
O27A S6A C96A 109.3(4) . . ?
O26A S6A C96A 104.5(4) . . ?
O28A S6A C96A 99.6(4) . . ?
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 O5 2.065(3) . ?
Fe1 O1 2.072(3) . ?
Fe1 N2 2.154(4) . ?
Fe1 O2 2.204(3) . ?
Fe1 N3 2.216(4) . ?
Fe1 N4 2.252(4) . ?
Fe2 O5 2.036(3) . ?
Fe2 O3 2.056(3) . ?
Fe2 N7 2.182(4) . ?
Fe2 O4 2.199(3) . ?
Fe2 N6 2.204(4) . ?
Fe2 N8 2.231(4) . ?
Fe3 O10 2.063(3) . ?
Fe3 O6 2.074(3) . ?
Fe3 N11 2.178(4) . ?
Fe3 O7 2.182(3) . ?
Fe3 N10 2.211(4) . ?
Fe3 N12 2.214(4) . ?
Fe4 O8 2.094(4) . ?
Fe4 O10 2.103(3) . ?
Fe4 N15 2.158(4) . ?
Fe4 O9A 2.160(9) . ?
Fe4 N16 2.222(5) . ?
Fe4 O9 2.231(7) . ?
Fe4 N14 2.253(4) . ?
O1 C13 1.224(5) . ?
O2 C44 1.419(8) . ?
O2 H2O 0.9500 . ?
O3 C39 1.250(6) . ?
O4 C45 1.436(6) . ?
O4 H4O 0.9500 . ?
O5 C24 1.376(5) . ?
O6 C58 1.238(6) . ?
O7 C89 1.387(8) . ?
O7 H7 0.9500 . ?
O8 C84 1.234(7) . ?
O9 C90 1.387(17) . ?
O9 H9O1 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O9A C90A 1.371(15) . ?
O9A H9O2 0.9500 . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
O10 C69 1.375(6) . ?
N1 C13 1.345(7) . ?
N1 C12 1.418(7) . ?
N1 H1A 0.8800 . ?
N2 C5 1.344(6) . ?
N2 C1 1.348(6) . ?
N3 C12 1.344(6) . ?
N3 C8 1.353(7) . ?
N4 C7 1.473(6) . ?
N4 C6 1.480(6) . ?
N4 C18 1.483(6) . ?
N5 C39 1.377(8) . ?
N5 C38 1.400(8) . ?
N5 H5A 0.8800 . ?
N6 C38 1.331(7) . ?
N6 C34 1.351(8) . ?
N7 C32 1.344(6) . ?
N7 C28 1.366(6) . ?
N8 C33 1.473(7) . ?
N8 C26 1.486(6) . ?
N8 C27 1.492(6) . ?
N9 C58 1.354(7) . ?
N9 C46 1.395(6) . ?
N9 H9A 0.8800 . ?
N10 C46 1.344(6) . ?
N10 C50 1.371(6) . ?
N11 C53 1.341(6) . ?
N11 C57 1.345(6) . ?
N12 C51 1.466(6) . ?
N12 C52 1.488(5) . ?
N12 C63 1.495(5) . ?
N13 C84 1.352(8) . ?
N13 C83 1.400(9) . ?
N13 H13A 0.8800 . ?
N14 C83 1.327(7) . ?
N14 C79 1.349(8) . ?
N15 C77 1.325(7) . ?
N15 C73 1.336(7) . ?
N16 C78 1.469(7) . ?
N16 C71 1.494(6) . ?
N16 C72 1.503(7) . ?
C1 C2 1.372(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.365(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.506(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.497(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.382(7) . ?
C9 C10 1.407(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.364(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(8) . ?
C11 H11 0.9500 . ?
C13 C14 1.535(7) . ?
C14 C15 1.505(8) . ?
C14 C17 1.524(9) . ?
C14 C16 1.550(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.511(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.377(7) . ?
C19 C20 1.415(7) . ?
C20 C21 1.380(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(9) . ?
C21 C25 1.501(8) . ?
C22 C23 1.398(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(7) . ?
C23 C26 1.480(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.491(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.380(7) . ?
C29 C30 1.382(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.492(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.374(8) . ?
C35 C36 1.366(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.336(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.431(8) . ?
C37 H37 0.9500 . ?
C39 C40 1.489(9) . ?
C40 C43 1.511(10) . ?
C40 C41 1.541(8) . ?
C40 C42 1.552(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.394(7) . ?
C47 C48 1.381(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.371(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.503(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.506(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.391(6) . ?
C54 C55 1.386(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.376(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.391(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.525(7) . ?
C59 C61 1.527(8) . ?
C59 C60 1.530(8) . ?
C59 C62 1.534(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.495(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C69 1.396(7) . ?
C64 C65 1.403(7) . ?
C65 C66 1.395(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.365(8) . ?
C66 C70 1.516(8) . ?
C67 C68 1.391(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.394(7) . ?
C68 C71 1.501(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.515(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.375(8) . ?
C74 C75 1.392(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.384(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.392(8) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.507(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.372(9) . ?
C80 C81 1.375(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.386(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.399(8) . ?
C82 H82 0.9500 . ?
C84 C85 1.521(10) . ?
C85 C86 1.500(12) . ?
C85 C88 1.520(10) . ?
C85 C87 1.529(9) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
S3 O19 1.419(4) . ?
S3 O17 1.436(5) . ?
S3 O18 1.459(5) . ?
S3 C93 1.796(8) . ?
S4 O21 1.418(4) . ?
S4 O20 1.435(4) . ?
S4 O22 1.439(4) . ?
S4 C94 1.826(6) . ?
S5 O25 1.393(6) . ?
S5 O23 1.419(5) . ?
S5 O24 1.430(5) . ?
S5 C95 1.836(6) . ?
O29 C97 1.406(12) . ?
O29 H29O 0.92(2) . ?
C93 F9 1.302(10) . ?
C93 F7 1.315(8) . ?
C93 F8 1.359(10) . ?
C94 F12 1.324(7) . ?
C94 F10 1.328(6) . ?
C94 F11 1.337(6) . ?
C95 F13 1.295(7) . ?
C95 F14 1.320(9) . ?
C95 F15 1.327(8) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
O30 C98 1.429(17) . ?
O30 H30A 0.8400 . ?
O30 H30A 0.8401 2 ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
O31 C99 1.39(2) . ?
O31 H31A 0.8400 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
F1 C91 1.350(9) . ?
F2 C91 1.318(10) . ?
F3 C91 1.319(9) . ?
C91 S1 1.815(8) . ?
S1 O11 1.422(12) . ?
S1 O12 1.427(6) . ?
S1 O13 1.443(6) . ?
F1A C91A 1.314(16) . ?
F2A C91A 1.322(14) . ?
F3A C91A 1.309(16) . ?
C91A S1A 1.814(12) . ?
S1A O12A 1.401(12) . ?
S1A O13A 1.420(12) . ?
S1A O11A 1.420(15) . ?
F4 C92 1.305(8) . ?
F5 C92 1.311(8) . ?
F6 C92 1.308(9) . ?
C92 S2 1.821(7) . ?
S2 O16 1.386(6) . ?
S2 O14 1.427(6) . ?
S2 O15 1.464(6) . ?
F16 C96 1.335(6) . ?
F17 C96 1.272(7) . ?
F18 C96 1.399(6) . ?
C96 S6 1.998(7) . ?
S6 O28 1.327(8) . ?
S6 O26 1.363(6) . ?
S6 O27 1.411(6) . ?
F16A C96A 1.363(6) . ?
F17A C96A 1.411(6) . ?
F18A C96A 1.327(8) . ?
C96A S6A 1.998(7) . ?
S6A O27A 1.272(7) . ?
S6A O26A 1.335(6) . ?
S6A O28A 1.399(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2O O29 0.95 1.80 2.663(7) 149.4 . yes
O4 H4O O1 0.95 2.60 3.352(4) 136.1 . yes
O31 H31A O14 0.84 2.37 2.942(13) 125.9 . yes
O30 H30A O31 0.84 2.40 3.191(14) 157.3 2 yes
O4 H4O O24 0.95 2.15 2.720(5) 117.1 1_565 yes
O7 H7 O8 0.95 2.56 3.271(5) 131.3 . yes
O7 H7 O17 0.95 2.30 2.956(7) 125.6 . yes
O9A^b H9O2^b O7 0.95 2.52 3.223(11) 131.1 . yes
N1 H1A O19 0.88 2.12 2.988(6) 168.8 . yes
N5 H5A O12^a 0.88 2.30 2.882(8) 124.1 1_565 yes
N5 H5A O12A^b 0.88 2.09 2.903(17) 153.8 1_565 yes
N9 H9A O11A^b 0.88 2.05 2.881(17) 157.3 4_565 yes
N13 H13A O22 0.88 2.04 2.869(6) 157.7 . yes
O29 H29O O25 0.92(2) 1.92(4) 2.779(9) 156(5) . yes
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
C5 N2 C1 C2 -0.9(8) . . . . ?
Fe1 N2 C1 C2 179.4(4) . . . . ?
N2 C1 C2 C3 3.7(9) . . . . ?
C1 C2 C3 C4 -2.4(9) . . . . ?
C2 C3 C4 C5 -1.4(9) . . . . ?
C1 N2 C5 C4 -3.1(7) . . . . ?
Fe1 N2 C5 C4 176.6(4) . . . . ?
C1 N2 C5 C6 171.7(5) . . . . ?
Fe1 N2 C5 C6 -8.7(5) . . . . ?
C3 C4 C5 N2 4.3(8) . . . . ?
C3 C4 C5 C6 -170.2(5) . . . . ?
C7 N4 C6 C5 -144.6(4) . . . . ?
C18 N4 C6 C5 93.5(5) . . . . ?
Fe1 N4 C6 C5 -27.5(5) . . . . ?
N2 C5 C6 N4 25.3(6) . . . . ?
C4 C5 C6 N4 -159.9(5) . . . . ?
C6 N4 C7 C8 79.0(5) . . . . ?
C18 N4 C7 C8 -159.3(4) . . . . ?
Fe1 N4 C7 C8 -38.7(5) . . . . ?
C12 N3 C8 C9 0.4(8) . . . . ?
Fe1 N3 C8 C9 -163.1(4) . . . . ?
C12 N3 C8 C7 176.4(5) . . . . ?
Fe1 N3 C8 C7 13.0(6) . . . . ?
N4 C7 C8 N3 18.3(6) . . . . ?
N4 C7 C8 C9 -165.5(5) . . . . ?
N3 C8 C9 C10 2.1(8) . . . . ?
C7 C8 C9 C10 -173.8(5) . . . . ?
C8 C9 C10 C11 -2.5(9) . . . . ?
C9 C10 C11 C12 0.3(10) . . . . ?
C8 N3 C12 C11 -2.6(8) . . . . ?
Fe1 N3 C12 C11 158.5(4) . . . . ?
C8 N3 C12 N1 176.8(5) . . . . ?
Fe1 N3 C12 N1 -22.1(7) . . . . ?
C10 C11 C12 N3 2.3(9) . . . . ?
C10 C11 C12 N1 -177.1(6) . . . . ?
C13 N1 C12 N3 20.5(9) . . . . ?
C13 N1 C12 C11 -160.1(6) . . . . ?
Fe1 O1 C13 N1 -10.9(8) . . . . ?
Fe1 O1 C13 C14 171.3(4) . . . . ?
C12 N1 C13 O1 -3.5(9) . . . . ?
C12 N1 C13 C14 174.4(5) . . . . ?
O1 C13 C14 C15 -3.8(7) . . . . ?
N1 C13 C14 C15 178.3(5) . . . . ?
O1 C13 C14 C17 116.2(5) . . . . ?
N1 C13 C14 C17 -61.7(6) . . . . ?
O1 C13 C14 C16 -124.0(5) . . . . ?
N1 C13 C14 C16 58.1(6) . . . . ?
C7 N4 C18 C19 69.8(5) . . . . ?
C6 N4 C18 C19 -168.2(4) . . . . ?
Fe1 N4 C18 C19 -48.7(4) . . . . ?
N4 C18 C19 C24 68.2(5) . . . . ?
N4 C18 C19 C20 -111.0(5) . . . . ?
C24 C19 C20 C21 1.1(7) . . . . ?
C18 C19 C20 C21 -179.7(4) . . . . ?
C19 C20 C21 C22 2.8(7) . . . . ?
C19 C20 C21 C25 -177.2(5) . . . . ?
C20 C21 C22 C23 -3.4(7) . . . . ?
C25 C21 C22 C23 176.6(5) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C21 C22 C23 C26 177.7(4) . . . . ?
Fe2 O5 C24 C19 119.6(4) . . . . ?
Fe1 O5 C24 C19 -63.6(4) . . . . ?
Fe2 O5 C24 C23 -59.3(4) . . . . ?
Fe1 O5 C24 C23 117.6(3) . . . . ?
C20 C19 C24 O5 176.6(4) . . . . ?
C18 C19 C24 O5 -2.6(6) . . . . ?
C20 C19 C24 C23 -4.5(6) . . . . ?
C18 C19 C24 C23 176.3(4) . . . . ?
C22 C23 C24 O5 -177.2(4) . . . . ?
C26 C23 C24 O5 5.2(6) . . . . ?
C22 C23 C24 C19 4.0(6) . . . . ?
C26 C23 C24 C19 -173.7(4) . . . . ?
C22 C23 C26 N8 -113.2(5) . . . . ?
C24 C23 C26 N8 64.4(5) . . . . ?
C33 N8 C26 C23 179.2(4) . . . . ?
C27 N8 C26 C23 56.2(5) . . . . ?
Fe2 N8 C26 C23 -64.0(4) . . . . ?
C33 N8 C27 C28 144.6(5) . . . . ?
C26 N8 C27 C28 -91.9(5) . . . . ?
Fe2 N8 C27 C28 28.5(5) . . . . ?
C32 N7 C28 C29 0.1(6) . . . . ?
Fe2 N7 C28 C29 -161.9(3) . . . . ?
C32 N7 C28 C27 -176.0(4) . . . . ?
Fe2 N7 C28 C27 22.0(5) . . . . ?
N8 C27 C28 N7 -34.6(6) . . . . ?
N8 C27 C28 C29 149.3(4) . . . . ?
N7 C28 C29 C30 -0.7(7) . . . . ?
C27 C28 C29 C30 175.1(4) . . . . ?
C28 C29 C30 C31 0.4(7) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C28 N7 C32 C31 1.0(7) . . . . ?
Fe2 N7 C32 C31 161.1(4) . . . . ?
C30 C31 C32 N7 -1.4(7) . . . . ?
C26 N8 C33 C34 163.1(4) . . . . ?
C27 N8 C33 C34 -73.7(5) . . . . ?
Fe2 N8 C33 C34 44.3(4) . . . . ?
C38 N6 C34 C35 1.8(7) . . . . ?
Fe2 N6 C34 C35 -177.5(4) . . . . ?
C38 N6 C34 C33 -176.5(4) . . . . ?
Fe2 N6 C34 C33 4.2(5) . . . . ?
N8 C33 C34 N6 -33.8(6) . . . . ?
N8 C33 C34 C35 147.9(5) . . . . ?
N6 C34 C35 C36 -2.2(8) . . . . ?
C33 C34 C35 C36 176.0(5) . . . . ?
C34 C35 C36 C37 0.0(9) . . . . ?
C35 C36 C37 C38 2.3(9) . . . . ?
C34 N6 C38 N5 -178.9(4) . . . . ?
Fe2 N6 C38 N5 0.3(6) . . . . ?
C34 N6 C38 C37 0.6(7) . . . . ?
Fe2 N6 C38 C37 179.8(4) . . . . ?
C39 N5 C38 N6 -0.1(8) . . . . ?
C39 N5 C38 C37 -179.6(5) . . . . ?
C36 C37 C38 N6 -2.7(8) . . . . ?
C36 C37 C38 N5 176.8(5) . . . . ?
Fe2 O3 C39 N5 6.8(7) . . . . ?
Fe2 O3 C39 C40 -174.4(3) . . . . ?
C38 N5 C39 O3 -3.3(8) . . . . ?
C38 N5 C39 C40 177.8(5) . . . . ?
O3 C39 C40 C43 24.7(6) . . . . ?
N5 C39 C40 C43 -156.4(5) . . . . ?
O3 C39 C40 C41 146.6(5) . . . . ?
N5 C39 C40 C41 -34.5(7) . . . . ?
O3 C39 C40 C42 -93.6(6) . . . . ?
N5 C39 C40 C42 85.3(6) . . . . ?
C50 N10 C46 C47 -2.8(6) . . . . ?
Fe3 N10 C46 C47 171.6(3) . . . . ?
C50 N10 C46 N9 176.7(4) . . . . ?
Fe3 N10 C46 N9 -8.9(6) . . . . ?
C58 N9 C46 N10 15.5(7) . . . . ?
C58 N9 C46 C47 -165.0(5) . . . . ?
N10 C46 C47 C48 2.9(7) . . . . ?
N9 C46 C47 C48 -176.6(4) . . . . ?
C46 C47 C48 C49 -0.3(7) . . . . ?
C47 C48 C49 C50 -2.3(7) . . . . ?
C46 N10 C50 C49 0.0(6) . . . . ?
Fe3 N10 C50 C49 -175.2(3) . . . . ?
C46 N10 C50 C51 177.6(4) . . . . ?
Fe3 N10 C50 C51 2.4(5) . . . . ?
C48 C49 C50 N10 2.5(7) . . . . ?
C48 C49 C50 C51 -174.9(4) . . . . ?
C52 N12 C51 C50 73.5(5) . . . . ?
C63 N12 C51 C50 -163.7(4) . . . . ?
Fe3 N12 C51 C50 -45.1(4) . . . . ?
N10 C50 C51 N12 29.4(5) . . . . ?
C49 C50 C51 N12 -153.0(4) . . . . ?
C51 N12 C52 C53 -145.3(4) . . . . ?
C63 N12 C52 C53 91.8(4) . . . . ?
Fe3 N12 C52 C53 -28.4(4) . . . . ?
C57 N11 C53 C54 -0.9(6) . . . . ?
Fe3 N11 C53 C54 161.8(3) . . . . ?
C57 N11 C53 C52 176.1(4) . . . . ?
Fe3 N11 C53 C52 -21.1(4) . . . . ?
N12 C52 C53 N11 34.0(5) . . . . ?
N12 C52 C53 C54 -148.9(4) . . . . ?
N11 C53 C54 C55 2.1(6) . . . . ?
C52 C53 C54 C55 -174.9(4) . . . . ?
C53 C54 C55 C56 -1.2(6) . . . . ?
C54 C55 C56 C57 -0.7(6) . . . . ?
C53 N11 C57 C56 -1.1(6) . . . . ?
Fe3 N11 C57 C56 -162.1(3) . . . . ?
C55 C56 C57 N11 1.9(7) . . . . ?
Fe3 O6 C58 N9 -19.9(7) . . . . ?
Fe3 O6 C58 C59 158.4(4) . . . . ?
C46 N9 C58 O6 -1.6(8) . . . . ?
C46 N9 C58 C59 -180.0(5) . . . . ?
O6 C58 C59 C61 -107.6(5) . . . . ?
N9 C58 C59 C61 70.8(6) . . . . ?
O6 C58 C59 C60 11.6(7) . . . . ?
N9 C58 C59 C60 -170.1(5) . . . . ?
O6 C58 C59 C62 131.9(5) . . . . ?
N9 C58 C59 C62 -49.7(6) . . . . ?
C51 N12 C63 C64 179.9(4) . . . . ?
C52 N12 C63 C64 -57.4(5) . . . . ?
Fe3 N12 C63 C64 62.9(4) . . . . ?
N12 C63 C64 C69 -65.2(5) . . . . ?
N12 C63 C64 C65 113.7(4) . . . . ?
C69 C64 C65 C66 0.7(6) . . . . ?
C63 C64 C65 C66 -178.3(4) . . . . ?
C64 C65 C66 C67 1.5(7) . . . . ?
C64 C65 C66 C70 -177.0(4) . . . . ?
C65 C66 C67 C68 -2.5(7) . . . . ?
C70 C66 C67 C68 175.9(4) . . . . ?
C66 C67 C68 C69 1.3(6) . . . . ?
C66 C67 C68 C71 -173.2(4) . . . . ?
Fe3 O10 C69 C68 -123.4(3) . . . . ?
Fe4 O10 C69 C68 57.6(4) . . . . ?
Fe3 O10 C69 C64 57.5(4) . . . . ?
Fe4 O10 C69 C64 -121.6(3) . . . . ?
C67 C68 C69 O10 -178.2(4) . . . . ?
C71 C68 C69 O10 -3.6(6) . . . . ?
C67 C68 C69 C64 1.0(6) . . . . ?
C71 C68 C69 C64 175.5(4) . . . . ?
C65 C64 C69 O10 177.3(4) . . . . ?
C63 C64 C69 O10 -3.8(6) . . . . ?
C65 C64 C69 C68 -1.9(6) . . . . ?
C63 C64 C69 C68 177.0(4) . . . . ?
C78 N16 C71 C68 -177.2(5) . . . . ?
C72 N16 C71 C68 -55.3(5) . . . . ?
Fe4 N16 C71 C68 63.5(4) . . . . ?
C67 C68 C71 N16 110.1(5) . . . . ?
C69 C68 C71 N16 -64.4(5) . . . . ?
C78 N16 C72 C73 -148.9(5) . . . . ?
C71 N16 C72 C73 88.5(5) . . . . ?
Fe4 N16 C72 C73 -32.9(5) . . . . ?
C77 N15 C73 C74 0.3(6) . . . . ?
Fe4 N15 C73 C74 156.2(4) . . . . ?
C77 N15 C73 C72 179.2(4) . . . . ?
Fe4 N15 C73 C72 -24.9(5) . . . . ?
N16 C72 C73 N15 40.4(6) . . . . ?
N16 C72 C73 C74 -140.7(5) . . . . ?
N15 C73 C74 C75 -2.2(7) . . . . ?
C72 C73 C74 C75 179.0(4) . . . . ?
C73 C74 C75 C76 3.0(7) . . . . ?
C74 C75 C76 C77 -2.0(7) . . . . ?
C73 N15 C77 C76 0.7(7) . . . . ?
Fe4 N15 C77 C76 -152.9(4) . . . . ?
C75 C76 C77 N15 0.1(7) . . . . ?
C71 N16 C78 C79 -167.1(5) . . . . ?
C72 N16 C78 C79 70.4(6) . . . . ?
Fe4 N16 C78 C79 -45.4(5) . . . . ?
C83 N14 C79 C80 1.9(9) . . . . ?
Fe4 N14 C79 C80 -176.6(6) . . . . ?
C83 N14 C79 C78 -177.7(5) . . . . ?
Fe4 N14 C79 C78 3.8(7) . . . . ?
N16 C78 C79 N14 28.3(8) . . . . ?
N16 C78 C79 C80 -151.3(6) . . . . ?
N14 C79 C80 C81 -1.7(11) . . . . ?
C78 C79 C80 C81 177.9(7) . . . . ?
C79 C80 C81 C82 0.4(13) . . . . ?
C80 C81 C82 C83 0.6(12) . . . . ?
C79 N14 C83 C82 -0.9(9) . . . . ?
Fe4 N14 C83 C82 177.4(5) . . . . ?
C79 N14 C83 N13 177.0(6) . . . . ?
Fe4 N14 C83 N13 -4.7(8) . . . . ?
C81 C82 C83 N14 -0.4(11) . . . . ?
C81 C82 C83 N13 -178.4(7) . . . . ?
C84 N13 C83 N14 19.2(10) . . . . ?
C84 N13 C83 C82 -162.8(7) . . . . ?
Fe4 O8 C84 N13 -16.0(10) . . . . ?
Fe4 O8 C84 C85 163.1(5) . . . . ?
C83 N13 C84 O8 -9.8(11) . . . . ?
C83 N13 C84 C85 171.0(6) . . . . ?
O8 C84 C85 C86 -95.0(8) . . . . ?
N13 C84 C85 C86 84.2(7) . . . . ?
O8 C84 C85 C88 23.0(9) . . . . ?
N13 C84 C85 C88 -157.8(7) . . . . ?
O8 C84 C85 C87 143.0(7) . . . . ?
N13 C84 C85 C87 -37.8(9) . . . . ?
O19 S3 C93 F9 -52.6(6) . . . . ?
O17 S3 C93 F9 -177.9(5) . . . . ?
O18 S3 C93 F9 66.6(6) . . . . ?
O19 S3 C93 F7 -177.3(6) . . . . ?
O17 S3 C93 F7 57.4(7) . . . . ?
O18 S3 C93 F7 -58.1(7) . . . . ?
O19 S3 C93 F8 63.2(7) . . . . ?
O17 S3 C93 F8 -62.1(6) . . . . ?
O18 S3 C93 F8 -177.6(6) . . . . ?
O21 S4 C94 F12 -172.4(4) . . . . ?
O20 S4 C94 F12 67.2(4) . . . . ?
O22 S4 C94 F12 -52.9(4) . . . . ?
O21 S4 C94 F10 -52.5(5) . . . . ?
O20 S4 C94 F10 -173.0(4) . . . . ?
O22 S4 C94 F10 67.0(4) . . . . ?
O21 S4 C94 F11 68.2(4) . . . . ?
O20 S4 C94 F11 -52.2(4) . . . . ?
O22 S4 C94 F11 -172.3(4) . . . . ?
O25 S5 C95 F13 64.6(6) . . . . ?
O23 S5 C95 F13 -55.2(6) . . . . ?
O24 S5 C95 F13 -174.0(5) . . . . ?
O25 S5 C95 F14 -177.4(6) . . . . ?
O23 S5 C95 F14 62.8(6) . . . . ?
O24 S5 C95 F14 -56.0(6) . . . . ?
O25 S5 C95 F15 -56.0(6) . . . . ?
O23 S5 C95 F15 -175.8(5) . . . . ?
O24 S5 C95 F15 65.4(6) . . . . ?
F2 C91 S1 O11 177.6(12) . . . . ?
F3 C91 S1 O11 55.9(10) . . . . ?
F1 C91 S1 O11 -62.9(10) . . . . ?
F2 C91 S1 O12 -61.9(10) . . . . ?
F3 C91 S1 O12 176.4(6) . . . . ?
F1 C91 S1 O12 57.6(7) . . . . ?
F2 C91 S1 O13 58.7(9) . . . . ?
F3 C91 S1 O13 -63.0(6) . . . . ?
F1 C91 S1 O13 178.2(6) . . . . ?
F3A C91A S1A O12A -63.7(19) . . . . ?
F1A C91A S1A O12A 172.4(19) . . . . ?
F2A C91A S1A O12A 54(2) . . . . ?
F3A C91A S1A O13A 175.6(18) . . . . ?
F1A C91A S1A O13A 51.7(19) . . . . ?
F2A C91A S1A O13A -67(2) . . . . ?
F3A C91A S1A O11A 58(2) . . . . ?
F1A C91A S1A O11A -66(2) . . . . ?
F2A C91A S1A O11A 176(2) . . . . ?
F4 C92 S2 O16 173.9(6) . . . . ?
F6 C92 S2 O16 -64.8(6) . . . . ?
F5 C92 S2 O16 53.8(6) . . . . ?
F4 C92 S2 O14 55.6(7) . . . . ?
F6 C92 S2 O14 176.9(6) . . . . ?
F5 C92 S2 O14 -64.4(7) . . . . ?
F4 C92 S2 O15 -64.8(7) . . . . ?
F6 C92 S2 O15 56.5(6) . . . . ?
F5 C92 S2 O15 175.1(6) . . . . ?
