# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hd2135
_database_code_depnum_ccdc_archive 'CCDC 2084745'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;University of Michigan
United States of America
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H54 Fe2 N8 O5, 2(C F3 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C49 H58 Cl4 F6 Fe2 N8 O11 S2'
_chemical_formula_weight         1366.65

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2466(4)
_cell_length_b                   12.2933(6)
_cell_length_c                   20.4907(10)
_cell_angle_alpha                101.362(4)
_cell_angle_beta                 91.443(3)
_cell_angle_gamma                99.817(3)
_cell_volume                     2974.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    16480
_cell_measurement_theta_min      3.6510
_cell_measurement_theta_max      69.2570

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.929
_shelx_estimated_absorpt_T_min   0.423
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67427
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44463
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         70.138
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             10747
_reflns_number_gt                9361
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 The two amide N-H bonds distances were restrained to be equal via SADI.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1293P)²+3.2936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00064(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10747
_refine_ls_number_parameters     754
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2131
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.15074(5) 0.70494(5) 0.68964(3) 0.03047(19) Uani 1 1 d . . . . .
Fe2 Fe 0.22756(5) 0.58883(5) 0.83114(3) 0.03247(19) Uani 1 1 d . . . . .
O1 O 0.0439(3) 0.7119(3) 0.76798(16) 0.0438(7) Uani 1 1 d . . . . .
O2 O 0.0584(3) 0.5496(3) 0.79966(17) 0.0458(8) Uani 1 1 d . . . . .
O3 O 0.2632(2) 0.6520(2) 0.74594(14) 0.0337(6) Uani 1 1 d . . . . .
O4 O 0.0284(2) 0.5675(2) 0.63663(15) 0.0379(7) Uani 1 1 d . . . . .
O5 O 0.1876(2) 0.7141(2) 0.90664(15) 0.0371(6) Uani 1 1 d . . . . .
O6 O 0.4187(3) 0.1660(3) 0.8391(2) 0.0589(9) Uani 1 1 d . . . . .
O7 O 0.4572(3) 0.0807(3) 0.93228(18) 0.0574(10) Uani 1 1 d . . . . .
O8 O 0.5911(3) 0.0971(3) 0.84794(17) 0.0484(8) Uani 1 1 d . . . . .
O9 O 0.2989(3) 0.1768(3) 0.63519(17) 0.0551(9) Uani 1 1 d . . . . .
O10 O 0.2221(3) 0.2501(3) 0.5473(2) 0.0550(9) Uani 1 1 d . . . . .
O11 O 0.4215(3) 0.2904(3) 0.57372(16) 0.0441(7) Uani 1 1 d . . . . .
N1 N 0.1446(3) 0.4618(3) 0.58106(19) 0.0361(8) Uani 1 1 d D . . . .
H1N H 0.150(4) 0.398(4) 0.567(3) 0.043 Uiso 1 1 d D U . . .
N2 N 0.2346(3) 0.6517(3) 0.59899(17) 0.0309(7) Uani 1 1 d . . . . .
N3 N 0.0640(3) 0.8248(3) 0.65507(17) 0.0337(7) Uani 1 1 d . . . . .
N4 N 0.2822(3) 0.8572(3) 0.68822(18) 0.0330(7) Uani 1 1 d . . . . .
N5 N 0.3275(3) 0.4567(3) 0.79344(17) 0.0344(7) Uani 1 1 d . . . . .
N6 N 0.1953(3) 0.4696(3) 0.8976(2) 0.0403(8) Uani 1 1 d . . . . .
N7 N 0.3943(3) 0.6688(3) 0.87312(17) 0.0316(7) Uani 1 1 d . . . . .
N8 N 0.3444(3) 0.8465(3) 0.91412(18) 0.0343(8) Uani 1 1 d D . . . .
H8N H 0.371(4) 0.910(4) 0.927(3) 0.041 Uiso 1 1 d D U . . .
C1 C 0.0019(4) 0.6274(4) 0.7931(3) 0.0561(15) Uani 1 1 d . . . . .
C2 C -0.1157(4) 0.6083(5) 0.8040(3) 0.0538(12) Uani 1 1 d . . . . .
H2A H -0.132386 0.670848 0.837728 0.081 Uiso 1 1 calc R U . . .
H2B H -0.135848 0.537540 0.819620 0.081 Uiso 1 1 calc R U . . .
H2C H -0.158445 0.603714 0.762184 0.081 Uiso 1 1 calc R U . . .
C3 C 0.0476(3) 0.4740(3) 0.6083(2) 0.0334(9) Uani 1 1 d . . . . .
C4 C 0.2305(3) 0.5449(4) 0.5682(2) 0.0342(9) Uani 1 1 d . . . . .
C5 C 0.3059(4) 0.5096(4) 0.5222(2) 0.0404(10) Uani 1 1 d . . . . .
H5 H 0.300978 0.432235 0.502065 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3883(4) 0.5915(5) 0.5071(2) 0.0459(11) Uani 1 1 d . . . . .
H6 H 0.441290 0.571040 0.476066 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3929(4) 0.7028(4) 0.5373(2) 0.0433(10) Uani 1 1 d . . . . .
H7 H 0.447659 0.759971 0.526409 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3166(4) 0.7305(4) 0.5840(2) 0.0364(9) Uani 1 1 d . . . . .
C9 C 0.3164(4) 0.8489(4) 0.6191(2) 0.0376(9) Uani 1 1 d . . . . .
H9A H 0.391850 0.893727 0.619755 0.045 Uiso 1 1 calc R U . . .
H9B H 0.265246 0.882122 0.593877 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0357(4) 0.7999(4) 0.6228(2) 0.0372(9) Uani 1 1 d . . . . .
H10 H -0.072262 0.723440 0.612777 0.045 Uiso 1 1 calc R U . . .
C11 C -0.0883(4) 0.8795(4) 0.6035(3) 0.0436(10) Uani 1 1 d . . . . .
H11 H -0.159413 0.858630 0.580467 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0350(4) 0.9908(4) 0.6182(3) 0.0486(11) Uani 1 1 d . . . . .
H12 H -0.068757 1.047754 0.605011 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0686(4) 1.0184(4) 0.6527(3) 0.0422(10) Uani 1 1 d . . . . .
H13 H 0.106274 1.094503 0.663750 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1154(4) 0.9339(4) 0.6704(2) 0.0378(9) Uani 1 1 d . . . . .
C15 C 0.2273(4) 0.9560(3) 0.7080(2) 0.0395(10) Uani 1 1 d . . . . .
H15A H 0.273953 1.023873 0.697666 0.047 Uiso 1 1 calc R U . . .
H15B H 0.217793 0.969733 0.756552 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3794(3) 0.8646(3) 0.7353(2) 0.0348(9) Uani 1 1 d . . . . .
H16A H 0.355124 0.873704 0.781490 0.042 Uiso 1 1 calc R U . . .
H16B H 0.435513 0.931607 0.732664 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4304(4) 0.7605(3) 0.7188(2) 0.0360(9) Uani 1 1 d . . . . .
C18 C 0.5366(4) 0.7638(4) 0.6964(2) 0.0372(9) Uani 1 1 d . . . . .
H18 H 0.579560 0.834428 0.693285 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5819(4) 0.6662(4) 0.6784(2) 0.0395(9) Uani 1 1 d . . . . .
C20 C 0.5192(4) 0.5648(4) 0.6855(2) 0.0375(9) Uani 1 1 d . . . . .
H20 H 0.549120 0.497688 0.673537 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4134(4) 0.5582(3) 0.7096(2) 0.0347(9) Uani 1 1 d . . . . .
C22 C 0.3680(4) 0.6569(3) 0.7252(2) 0.0334(9) Uani 1 1 d . . . . .
C23 C 0.3477(4) 0.4500(4) 0.7216(2) 0.0377(9) Uani 1 1 d . . . . .
H23A H 0.275693 0.432955 0.695336 0.045 Uiso 1 1 calc R U . . .
H23B H 0.388605 0.387718 0.706075 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2610(4) 0.3496(3) 0.8044(2) 0.0427(10) Uani 1 1 d . . . . .
H24A H 0.306810 0.289691 0.797783 0.051 Uiso 1 1 calc R U . . .
H24B H 0.196122 0.325513 0.771806 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2223(4) 0.3672(4) 0.8745(2) 0.0404(10) Uani 1 1 d . . . . .
C26 C 0.2163(4) 0.2863(4) 0.9128(3) 0.0509(12) Uani 1 1 d . . . . .
H26 H 0.237916 0.215843 0.896009 0.061 Uiso 1 1 calc R U . . .
C27 C 0.1782(4) 0.3096(4) 0.9765(3) 0.0532(13) Uani 1 1 d . . . . .
H27 H 0.173549 0.255143 1.003869 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1474(5) 0.4111(5) 0.9994(3) 0.0542(13) Uani 1 1 d . . . . .
H28 H 0.119124 0.427423 1.042290 0.065 Uiso 1 1 calc R U . . .
C29 C 0.1580(4) 0.4905(4) 0.9588(2) 0.0441(11) Uani 1 1 d . . . . .
H29 H 0.138045 0.561821 0.975233 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4331(4) 0.4829(4) 0.8339(2) 0.0364(9) Uani 1 1 d . . . . .
H30A H 0.489663 0.447950 0.807854 0.044 Uiso 1 1 calc R U . . .
H30B H 0.422917 0.449645 0.874107 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4740(4) 0.6073(4) 0.8550(2) 0.0350(9) Uani 1 1 d . . . . .
C32 C 0.5850(4) 0.6549(4) 0.8572(2) 0.0401(10) Uani 1 1 d . . . . .
H32 H 0.639419 0.609232 0.845023 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6149(4) 0.7707(4) 0.8777(2) 0.0450(11) Uani 1 1 d . . . . .
H33 H 0.690469 0.805740 0.878517 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5354(4) 0.8347(4) 0.8968(2) 0.0405(10) Uani 1 1 d . . . . .
H34 H 0.554847 0.914190 0.911462 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4262(3) 0.7808(3) 0.8941(2) 0.0331(8) Uani 1 1 d . . . . .
C36 C -0.0390(4) 0.3681(4) 0.6055(2) 0.0383(9) Uani 1 1 d . . . . .
C37 C -0.0464(4) 0.2872(4) 0.5391(3) 0.0509(12) Uani 1 1 d . . . . .
H37A H -0.053496 0.327894 0.503080 0.076 Uiso 1 1 calc R U . . .
H37B H -0.111424 0.227437 0.536624 0.076 Uiso 1 1 calc R U . . .
H37C H 0.020867 0.253823 0.534617 0.076 Uiso 1 1 calc R U . . .
C38 C -0.1520(4) 0.4041(4) 0.6190(3) 0.0542(13) Uani 1 1 d . . . . .
H38A H -0.172960 0.441656 0.583831 0.081 Uiso 1 1 calc R U . . .
H38B H -0.146571 0.456251 0.662281 0.081 Uiso 1 1 calc R U . . .
H38C H -0.208350 0.337380 0.619503 0.081 Uiso 1 1 calc R U . . .
C39 C -0.0057(5) 0.3127(4) 0.6624(3) 0.0493(12) Uani 1 1 d . . . . .
H39A H -0.062690 0.247419 0.664798 0.074 Uiso 1 1 calc R U . . .
H39B H 0.001327 0.367466 0.704809 0.074 Uiso 1 1 calc R U . . .
H39C H 0.065589 0.288074 0.653932 0.074 Uiso 1 1 calc R U . . .
C40 C 0.6964(4) 0.6735(4) 0.6518(3) 0.0488(11) Uani 1 1 d . . . . .
H40A H 0.695455 0.697768 0.609093 0.073 Uiso 1 1 calc R U . . .
H40B H 0.718391 0.599263 0.645446 0.073 Uiso 1 1 calc R U . . .
H40C H 0.749692 0.728136 0.683768 0.073 Uiso 1 1 calc R U . . .
C41 C 0.2354(4) 0.8122(3) 0.9223(2) 0.0346(9) Uani 1 1 d . . . . .
C42 C 0.1696(4) 0.9046(4) 0.9516(3) 0.0421(10) Uani 1 1 d . . . . .
C43 C 0.1499(4) 0.9679(4) 0.8958(3) 0.0459(11) Uani 1 1 d . . . . .
H43A H 0.103934 1.024450 0.911646 0.069 Uiso 1 1 calc R U . . .
H43B H 0.111944 0.914162 0.856809 0.069 Uiso 1 1 calc R U . . .
H43C H 0.221426 1.005235 0.883574 0.069 Uiso 1 1 calc R U . . .
C44 C 0.2301(5) 0.9843(4) 1.0119(3) 0.0505(12) Uani 1 1 d . . . . .
H44A H 0.181269 1.034890 1.032760 0.076 Uiso 1 1 calc R U . . .
H44B H 0.296576 1.028950 0.998368 0.076 Uiso 1 1 calc R U . . .
H44C H 0.251790 0.941128 1.043974 0.076 Uiso 1 1 calc R U . . .
C45 C 0.0555(4) 0.8461(4) 0.9684(3) 0.0530(13) Uani 1 1 d . . . . .
H45A H 0.065538 0.801132 1.001901 0.080 Uiso 1 1 calc R U . . .
H45B H 0.017266 0.796630 0.927923 0.080 Uiso 1 1 calc R U . . .
H45C H 0.010958 0.903126 0.985992 0.080 Uiso 1 1 calc R U . . .
C46 C 0.5665(4) 0.2771(4) 0.9304(2) 0.0444(11) Uani 1 1 d . . . . .
C47 C 0.3297(4) 0.0910(4) 0.5141(2) 0.0377(9) Uani 1 1 d . . . . .
C48 C 0.8371(7) 0.0668(9) 0.7917(4) 0.097(3) Uani 1 1 d . . . . .
H48A H 0.819766 0.071588 0.745017 0.116 Uiso 1 1 calc R U . . .
H48B H 0.770038 0.075517 0.816850 0.116 Uiso 1 1 calc R U . . .
C49 C 0.4355(5) 0.8023(5) 0.2971(3) 0.0592(14) Uani 1 1 d . . . . .
H49A H 0.473895 0.831782 0.260595 0.071 Uiso 1 1 calc R U . . .
H49B H 0.491956 0.782288 0.325862 0.071 Uiso 1 1 calc R U . . .
S1 S 0.50130(10) 0.13995(9) 0.88150(6) 0.0427(3) Uani 1 1 d . . . . .
S2 S 0.31739(9) 0.21654(9) 0.57419(5) 0.0388(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9472(2) 0.1766(2) 0.82700(14) 0.1140(8) Uani 1 1 d . . . . .
Cl2 Cl 0.87233(15) -0.06886(19) 0.79345(9) 0.0862(5) Uani 1 1 d . . . . .
Cl3 Cl 0.37376(14) 0.90887(13) 0.34460(8) 0.0692(4) Uani 1 1 d . . . . .
Cl4 Cl 0.33963(15) 0.68108(12) 0.26306(9) 0.0751(5) Uani 1 1 d . . . . .
F1 F 0.4943(3) 0.3258(2) 0.96904(16) 0.0583(8) Uani 1 1 d . . . . .
F2 F 0.6510(3) 0.2688(3) 0.96965(15) 0.0556(7) Uani 1 1 d . . . . .
F3 F 0.6058(3) 0.3481(2) 0.89163(15) 0.0547(7) Uani 1 1 d . . . . .
F4 F 0.4129(2) 0.0436(2) 0.53217(15) 0.0525(7) Uani 1 1 d . . . . .
F5 F 0.3504(2) 0.1148(2) 0.45371(13) 0.0467(6) Uani 1 1 d . . . . .
F6 F 0.2376(2) 0.0127(2) 0.50642(14) 0.0461(6) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O3 2.042(3) . ?
Fe1 O1 2.094(3) . ?
Fe1 O4 2.148(3) . ?
Fe1 N3 2.170(4) . ?
Fe1 N2 2.186(3) . ?
Fe1 N4 2.257(3) . ?
Fe2 O3 2.073(3) . ?
Fe2 O5 2.088(3) . ?
Fe2 O2 2.100(3) . ?
Fe2 N7 2.184(4) . ?
Fe2 N6 2.185(4) . ?
Fe2 N5 2.228(3) . ?
O1 C1 1.284(5) . ?
O2 C1 1.299(6) . ?
O3 C22 1.357(5) . ?
O4 C3 1.245(5) . ?
O5 C41 1.224(5) . ?
O6 S1 1.434(4) . ?
O7 S1 1.448(3) . ?
O8 S1 1.433(3) . ?
O9 S2 1.439(4) . ?
O10 S2 1.434(4) . ?
O11 S2 1.435(3) . ?
N1 C3 1.344(5) . ?
N1 C4 1.406(5) . ?
N1 H1N 0.79(4) . ?
N2 C4 1.332(5) . ?
N2 C8 1.357(5) . ?
N3 C10 1.332(6) . ?
N3 C14 1.354(6) . ?
N4 C9 1.476(6) . ?
N4 C15 1.480(5) . ?
N4 C16 1.491(6) . ?
N5 C30 1.471(6) . ?
N5 C24 1.485(5) . ?
N5 C23 1.488(6) . ?
N6 C29 1.339(6) . ?
N6 C25 1.354(6) . ?
N7 C35 1.345(5) . ?
N7 C31 1.349(5) . ?
N8 C41 1.355(6) . ?
N8 C35 1.411(5) . ?
N8 H8N 0.79(4) . ?
C1 C2 1.449(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C36 1.523(6) . ?
C4 C5 1.396(6) . ?
C5 C6 1.386(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.492(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.372(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.510(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.502(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.386(6) . ?
C17 C22 1.401(6) . ?
C18 C19 1.396(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(6) . ?
C19 C40 1.512(6) . ?
C20 C21 1.394(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(6) . ?
C21 C23 1.500(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.511(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.377(6) . ?
C26 C27 1.391(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.363(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.499(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.381(6) . ?
C32 C33 1.384(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(6) . ?
C34 H34 0.9500 . ?
C36 C37 1.508(7) . ?
C36 C38 1.539(7) . ?
C36 C39 1.542(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.538(6) . ?
C42 C44 1.506(7) . ?
C42 C45 1.538(6) . ?
C42 C43 1.539(7) . ?
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 F2 1.324(6) . ?
C46 F3 1.331(5) . ?
C46 F1 1.340(6) . ?
C46 S1 1.822(5) . ?
C47 F4 1.335(5) . ?
C47 F6 1.337(5) . ?
C47 F5 1.347(5) . ?
C47 S2 1.805(5) . ?
C48 Cl1 1.763(10) . ?
C48 Cl2 1.799(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 Cl4 1.743(6) . ?
C49 Cl3 1.763(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?

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
O3 Fe1 O1 90.02(13) . . ?
O3 Fe1 O4 112.25(12) . . ?
O1 Fe1 O4 86.24(12) . . ?
O3 Fe1 N3 156.79(13) . . ?
O1 Fe1 N3 86.37(13) . . ?
O4 Fe1 N3 90.41(13) . . ?
O3 Fe1 N2 91.15(12) . . ?
O1 Fe1 N2 164.27(13) . . ?
O4 Fe1 N2 78.80(12) . . ?
N3 Fe1 N2 98.48(13) . . ?
O3 Fe1 N4 87.14(12) . . ?
O1 Fe1 N4 118.53(13) . . ?
O4 Fe1 N4 149.32(12) . . ?
N3 Fe1 N4 74.62(13) . . ?
N2 Fe1 N4 77.20(13) . . ?
O3 Fe2 O5 110.48(11) . . ?
O3 Fe2 O2 89.91(12) . . ?
O5 Fe2 O2 87.49(13) . . ?
O3 Fe2 N7 88.79(12) . . ?
O5 Fe2 N7 80.40(12) . . ?
O2 Fe2 N7 166.51(13) . . ?
O3 Fe2 N6 160.54(13) . . ?
O5 Fe2 N6 88.86(13) . . ?
O2 Fe2 N6 88.69(14) . . ?
N7 Fe2 N6 96.94(14) . . ?
O3 Fe2 N5 87.50(12) . . ?
O5 Fe2 N5 151.27(13) . . ?
O2 Fe2 N5 115.66(14) . . ?
N7 Fe2 N5 77.70(13) . . ?
N6 Fe2 N5 75.67(13) . . ?
C1 O1 Fe1 125.0(4) . . ?
C1 O2 Fe2 121.7(3) . . ?
C22 O3 Fe1 117.4(2) . . ?
C22 O3 Fe2 118.0(2) . . ?
Fe1 O3 Fe2 124.61(14) . . ?
C3 O4 Fe1 125.1(3) . . ?
C41 O5 Fe2 126.8(3) . . ?
C3 N1 C4 129.1(4) . . ?
C3 N1 H1N 113(4) . . ?
C4 N1 H1N 117(4) . . ?
C4 N2 C8 117.6(3) . . ?
C4 N2 Fe1 124.7(3) . . ?
C8 N2 Fe1 115.6(3) . . ?
C10 N3 C14 118.5(4) . . ?
C10 N3 Fe1 125.5(3) . . ?
C14 N3 Fe1 115.9(3) . . ?
C9 N4 C15 110.3(3) . . ?
C9 N4 C16 110.9(3) . . ?
C15 N4 C16 110.4(3) . . ?
C9 N4 Fe1 107.5(2) . . ?
C15 N4 Fe1 105.6(2) . . ?
C16 N4 Fe1 112.0(2) . . ?
C30 N5 C24 109.9(3) . . ?
C30 N5 C23 110.7(3) . . ?
C24 N5 C23 110.9(3) . . ?
C30 N5 Fe2 108.2(2) . . ?
C24 N5 Fe2 105.2(3) . . ?
C23 N5 Fe2 111.7(3) . . ?
C29 N6 C25 118.3(4) . . ?
C29 N6 Fe2 126.5(3) . . ?
C25 N6 Fe2 115.1(3) . . ?
C35 N7 C31 117.6(4) . . ?
C35 N7 Fe2 123.7(3) . . ?
C31 N7 Fe2 114.6(3) . . ?
C41 N8 C35 129.0(4) . . ?
C41 N8 H8N 119(4) . . ?
C35 N8 H8N 112(4) . . ?
O1 C1 O2 121.1(5) . . ?
O1 C1 C2 119.5(5) . . ?
O2 C1 C2 118.6(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O4 C3 N1 122.2(4) . . ?
O4 C3 C36 120.0(4) . . ?
N1 C3 C36 117.8(4) . . ?
N2 C4 C5 123.9(4) . . ?
N2 C4 N1 119.0(4) . . ?
C5 C4 N1 117.0(4) . . ?
C6 C5 C4 117.5(4) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N2 C8 C7 122.0(4) . . ?
N2 C8 C9 115.4(4) . . ?
C7 C8 C9 122.5(4) . . ?
N4 C9 C8 113.0(3) . . ?
N4 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N3 C10 C11 123.2(4) . . ?
N3 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 118.3(5) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N3 C14 C13 121.9(4) . . ?
N3 C14 C15 115.6(4) . . ?
C13 C14 C15 122.5(4) . . ?
N4 C15 C14 109.4(4) . . ?
N4 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N4 C16 C17 110.8(3) . . ?
N4 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C22 119.2(4) . . ?
C18 C17 C16 121.9(4) . . ?
C22 C17 C16 118.9(4) . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 118.2(4) . . ?
C20 C19 C40 122.0(4) . . ?
C18 C19 C40 119.8(4) . . ?
C19 C20 C21 121.9(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 118.9(4) . . ?
C20 C21 C23 122.3(4) . . ?
C22 C21 C23 118.8(4) . . ?
O3 C22 C17 119.9(4) . . ?
O3 C22 C21 120.1(4) . . ?
C17 C22 C21 120.0(4) . . ?
N5 C23 C21 111.5(3) . . ?
N5 C23 H23A 109.3 . . ?
C21 C23 H23A 109.3 . . ?
N5 C23 H23B 109.3 . . ?
C21 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
N5 C24 C25 109.3(4) . . ?
N5 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
N5 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
N6 C25 C26 122.1(5) . . ?
N6 C25 C24 115.0(4) . . ?
C26 C25 C24 122.9(4) . . ?
C25 C26 C27 118.7(5) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 118.9(5) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N6 C29 C28 122.2(4) . . ?
N6 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
N5 C30 C31 112.2(3) . . ?
N5 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N5 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N7 C31 C32 122.7(4) . . ?
N7 C31 C30 114.8(4) . . ?
C32 C31 C30 122.5(4) . . ?
C31 C32 C33 118.3(4) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 118.3(4) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
N7 C35 C34 123.1(4) . . ?
N7 C35 N8 118.5(4) . . ?
C34 C35 N8 118.4(4) . . ?
C37 C36 C3 112.4(4) . . ?
C37 C36 C38 110.0(4) . . ?
C3 C36 C38 108.1(4) . . ?
C37 C36 C39 110.8(4) . . ?
C3 C36 C39 106.7(4) . . ?
C38 C36 C39 108.7(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C19 C40 H40A 109.5 . . ?
C19 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C19 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 N8 123.9(4) . . ?
O5 C41 C42 119.5(4) . . ?
N8 C41 C42 116.6(4) . . ?
C44 C42 C45 111.4(4) . . ?
C44 C42 C41 112.1(4) . . ?
C45 C42 C41 107.8(4) . . ?
C44 C42 C43 110.9(4) . . ?
C45 C42 C43 107.5(4) . . ?
C41 C42 C43 106.9(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F2 C46 F3 107.2(4) . . ?
F2 C46 F1 107.7(4) . . ?
F3 C46 F1 106.9(4) . . ?
F2 C46 S1 111.6(3) . . ?
F3 C46 S1 111.8(3) . . ?
F1 C46 S1 111.5(3) . . ?
F4 C47 F6 107.1(4) . . ?
F4 C47 F5 107.1(3) . . ?
F6 C47 F5 107.2(4) . . ?
F4 C47 S2 111.5(3) . . ?
F6 C47 S2 112.5(3) . . ?
F5 C47 S2 111.2(3) . . ?
Cl1 C48 Cl2 111.0(5) . . ?
Cl1 C48 H48A 109.4 . . ?
Cl2 C48 H48A 109.4 . . ?
Cl1 C48 H48B 109.4 . . ?
Cl2 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
Cl4 C49 Cl3 112.9(3) . . ?
Cl4 C49 H49A 109.0 . . ?
Cl3 C49 H49A 109.0 . . ?
Cl4 C49 H49B 109.0 . . ?
Cl3 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
O8 S1 O6 115.2(2) . . ?
O8 S1 O7 114.7(2) . . ?
O6 S1 O7 114.6(3) . . ?
O8 S1 C46 103.8(2) . . ?
O6 S1 C46 103.8(2) . . ?
O7 S1 C46 102.5(2) . . ?
O10 S2 O11 115.9(2) . . ?
O10 S2 O9 113.7(2) . . ?
O11 S2 O9 114.9(2) . . ?
O10 S2 C47 102.4(2) . . ?
O11 S2 C47 104.0(2) . . ?
O9 S2 C47 103.7(2) . . ?

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 O1 C1 O2 36.9(7) . . . . ?
Fe1 O1 C1 C2 -132.9(5) . . . . ?
Fe2 O2 C1 O1 40.4(7) . . . . ?
Fe2 O2 C1 C2 -149.7(4) . . . . ?
Fe1 O4 C3 N1 -31.2(6) . . . . ?
Fe1 O4 C3 C36 147.1(3) . . . . ?
C4 N1 C3 O4 -12.2(7) . . . . ?
C4 N1 C3 C36 169.6(4) . . . . ?
C8 N2 C4 C5 0.8(6) . . . . ?
Fe1 N2 C4 C5 -161.9(3) . . . . ?
C8 N2 C4 N1 -178.1(4) . . . . ?
Fe1 N2 C4 N1 19.2(6) . . . . ?
C3 N1 C4 N2 17.7(7) . . . . ?
C3 N1 C4 C5 -161.2(4) . . . . ?
N2 C4 C5 C6 -1.4(7) . . . . ?
N1 C4 C5 C6 177.4(4) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C8 1.8(7) . . . . ?
C4 N2 C8 C7 1.2(6) . . . . ?
Fe1 N2 C8 C7 165.5(4) . . . . ?
C4 N2 C8 C9 179.1(4) . . . . ?
Fe1 N2 C8 C9 -16.6(5) . . . . ?
C6 C7 C8 N2 -2.6(7) . . . . ?
C6 C7 C8 C9 179.7(4) . . . . ?
C15 N4 C9 C8 -150.2(4) . . . . ?
C16 N4 C9 C8 87.2(4) . . . . ?
Fe1 N4 C9 C8 -35.5(4) . . . . ?
N2 C8 C9 N4 36.2(5) . . . . ?
C7 C8 C9 N4 -146.0(4) . . . . ?
C14 N3 C10 C11 1.1(6) . . . . ?
Fe1 N3 C10 C11 178.3(3) . . . . ?
N3 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C10 N3 C14 C13 -1.2(6) . . . . ?
Fe1 N3 C14 C13 -178.7(3) . . . . ?
C10 N3 C14 C15 179.0(4) . . . . ?
Fe1 N3 C14 C15 1.5(5) . . . . ?
C12 C13 C14 N3 0.3(7) . . . . ?
C12 C13 C14 C15 -179.9(4) . . . . ?
C9 N4 C15 C14 70.4(4) . . . . ?
C16 N4 C15 C14 -166.7(3) . . . . ?
Fe1 N4 C15 C14 -45.4(4) . . . . ?
N3 C14 C15 N4 31.0(5) . . . . ?
C13 C14 C15 N4 -148.8(4) . . . . ?
C9 N4 C16 C17 -61.8(4) . . . . ?
C15 N4 C16 C17 175.6(3) . . . . ?
Fe1 N4 C16 C17 58.2(4) . . . . ?
N4 C16 C17 C18 114.3(4) . . . . ?
N4 C16 C17 C22 -64.7(5) . . . . ?
C22 C17 C18 C19 1.7(7) . . . . ?
C16 C17 C18 C19 -177.2(4) . . . . ?
C17 C18 C19 C20 -2.1(7) . . . . ?
C17 C18 C19 C40 177.7(4) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C40 C19 C20 C21 -179.6(4) . . . . ?
C19 C20 C21 C22 2.0(7) . . . . ?
C19 C20 C21 C23 -176.0(4) . . . . ?
Fe1 O3 C22 C17 59.4(5) . . . . ?
Fe2 O3 C22 C17 -121.8(4) . . . . ?
Fe1 O3 C22 C21 -120.0(4) . . . . ?
Fe2 O3 C22 C21 58.9(5) . . . . ?
C18 C17 C22 O3 -178.8(4) . . . . ?
C16 C17 C22 O3 0.1(6) . . . . ?
C18 C17 C22 C21 0.5(6) . . . . ?
C16 C17 C22 C21 179.5(4) . . . . ?
C20 C21 C22 O3 177.0(4) . . . . ?
C23 C21 C22 O3 -4.9(6) . . . . ?
C20 C21 C22 C17 -2.3(6) . . . . ?
C23 C21 C22 C17 175.7(4) . . . . ?
C30 N5 C23 C21 -58.5(4) . . . . ?
C24 N5 C23 C21 179.2(4) . . . . ?
Fe2 N5 C23 C21 62.1(4) . . . . ?
C20 C21 C23 N5 116.1(4) . . . . ?
C22 C21 C23 N5 -61.9(5) . . . . ?
C30 N5 C24 C25 68.8(5) . . . . ?
C23 N5 C24 C25 -168.5(4) . . . . ?
Fe2 N5 C24 C25 -47.5(4) . . . . ?
C29 N6 C25 C26 -2.4(7) . . . . ?
Fe2 N6 C25 C26 174.1(4) . . . . ?
C29 N6 C25 C24 178.6(4) . . . . ?
Fe2 N6 C25 C24 -4.9(5) . . . . ?
N5 C24 C25 N6 36.4(6) . . . . ?
N5 C24 C25 C26 -142.6(5) . . . . ?
N6 C25 C26 C27 2.0(8) . . . . ?
C24 C25 C26 C27 -179.1(5) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C26 C27 C28 C29 -1.8(9) . . . . ?
C25 N6 C29 C28 0.7(7) . . . . ?
Fe2 N6 C29 C28 -175.4(4) . . . . ?
C27 C28 C29 N6 1.4(8) . . . . ?
C24 N5 C30 C31 -149.2(3) . . . . ?
C23 N5 C30 C31 87.9(4) . . . . ?
Fe2 N5 C30 C31 -34.8(4) . . . . ?
C35 N7 C31 C32 0.0(6) . . . . ?
Fe2 N7 C31 C32 158.1(4) . . . . ?
C35 N7 C31 C30 178.4(4) . . . . ?
Fe2 N7 C31 C30 -23.5(4) . . . . ?
N5 C30 C31 N7 40.1(5) . . . . ?
N5 C30 C31 C32 -141.4(4) . . . . ?
N7 C31 C32 C33 -1.3(7) . . . . ?
C30 C31 C32 C33 -179.6(4) . . . . ?
C31 C32 C33 C34 1.7(7) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
C31 N7 C35 C34 1.1(6) . . . . ?
Fe2 N7 C35 C34 -154.9(3) . . . . ?
C31 N7 C35 N8 -179.2(4) . . . . ?
Fe2 N7 C35 N8 24.8(5) . . . . ?
C33 C34 C35 N7 -0.6(7) . . . . ?
C33 C34 C35 N8 179.6(4) . . . . ?
C41 N8 C35 N7 7.7(7) . . . . ?
C41 N8 C35 C34 -172.6(4) . . . . ?
O4 C3 C36 C37 140.5(4) . . . . ?
N1 C3 C36 C37 -41.2(6) . . . . ?
O4 C3 C36 C38 18.9(6) . . . . ?
N1 C3 C36 C38 -162.8(4) . . . . ?
O4 C3 C36 C39 -97.9(5) . . . . ?
N1 C3 C36 C39 80.4(5) . . . . ?
Fe2 O5 C41 N8 -28.4(6) . . . . ?
Fe2 O5 C41 C42 150.1(3) . . . . ?
C35 N8 C41 O5 -7.5(7) . . . . ?
C35 N8 C41 C42 174.0(4) . . . . ?
O5 C41 C42 C44 134.5(4) . . . . ?
N8 C41 C42 C44 -46.9(5) . . . . ?
O5 C41 C42 C45 11.5(6) . . . . ?
N8 C41 C42 C45 -169.9(4) . . . . ?
O5 C41 C42 C43 -103.8(5) . . . . ?
N8 C41 C42 C43 74.8(5) . . . . ?
F2 C46 S1 O8 -55.1(4) . . . . ?
F3 C46 S1 O8 64.9(4) . . . . ?
F1 C46 S1 O8 -175.5(3) . . . . ?
F2 C46 S1 O6 -175.8(3) . . . . ?
F3 C46 S1 O6 -55.9(4) . . . . ?
F1 C46 S1 O6 63.7(4) . . . . ?
F2 C46 S1 O7 64.6(4) . . . . ?
F3 C46 S1 O7 -175.4(4) . . . . ?
F1 C46 S1 O7 -55.8(4) . . . . ?
F4 C47 S2 O10 -177.5(3) . . . . ?
F6 C47 S2 O10 -57.2(4) . . . . ?
F5 C47 S2 O10 63.1(3) . . . . ?
F4 C47 S2 O11 61.5(3) . . . . ?
F6 C47 S2 O11 -178.2(3) . . . . ?
F5 C47 S2 O11 -58.0(3) . . . . ?
F4 C47 S2 O9 -59.0(4) . . . . ?
F6 C47 S2 O9 61.3(4) . . . . ?
F5 C47 S2 O9 -178.5(3) . . . . ?

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
N1 H1N O10 0.79(4) 2.13(4) 2.884(5) 159(5) . yes
N8 H8N O7 0.79(4) 2.16(4) 2.921(5) 163(5) 1_565 yes

_refine_diff_density_max         1.365
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.113

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hd2128
_database_code_depnum_ccdc_archive 'CCDC 2084746'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;University of Michigan
United States of America
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 2(C45 H59 Fe2 N8 O5), 6(C F3 O3 S), 2.55(C H4 O)
;
_chemical_formula_sum            'C98.50 H128 F18 Fe4 N16 O30.50 S6'
_chemical_formula_weight         2781.92

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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'

_cell_length_a                   25.1428(5)
_cell_length_b                   11.31840(10)
_cell_length_c                   42.5686(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.770(2)
_cell_angle_gamma                90
_cell_volume                     11938.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    40190
_cell_measurement_theta_min      2.2470
_cell_measurement_theta_max      68.2040

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             5748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.755
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51462
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            181810
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         69.860
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22253
_reflns_number_gt                18485
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Two of the OTf anions are disordered as is the methanol bonded to Fe4.  
 Partial occupancy atom sites constrained to sum to full occupancy were 
 used as well as geometric and displacement restraints (RIGU/DFIX/SADI)
 as needed.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1678P)²+13.1245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         22253
_refine_ls_number_parameters     1678
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.2589
_refine_ls_wR_factor_gt          0.2388
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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_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_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) . . . . ?

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

_refine_diff_density_max         1.348
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.131

