# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_eric368_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 1993711'
loop_
_audit_author_name
_audit_author_address
'Meaghan Deegan'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_eric368_tw_sq       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOP/MOF structures, the compound consistently deposits as weakly diffracting crystals. The data herein represent the best of several trials.
;
_vrf_PLAT084_eric368_tw_sq       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: Although the data-set was treated as twinned, the presence of additional crystal donmains cannot be discounted.
;
_vrf_PLAT088_eric368_tw_sq       
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.02 Note
RESPONSE: As in similar MOP/MOF structures, the compound consistently deposits as weakly diffracting crystals. The data herein represent the best of several trials.
;
_vrf_PLAT341_eric368_tw_sq       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05458 Ang.
RESPONSE: Low resolution data yield low precision structures.
;
# Added during the CSD deposition process: Monday 30 March 2020 04:01 PM
# end Validation Reply Form

_audit_creation_date             2020-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:34:44 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C432 H360 Cl6 Fe24 N24 O120 S24)'
_chemical_formula_sum            'C431.99 H359.99 Cl6 Fe24 N24 O120 S24'
_chemical_formula_weight         10129.76
_chemical_melting_point          ?
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'
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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.082(7)
_cell_length_b                   30.082(7)
_cell_length_c                   76.984(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     60331(30)
_cell_formula_units_Z            3.00006
_cell_measurement_reflns_used    8943
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    4.517
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1544 before and 0.0982 after correction.
The Ratio of minimum to maximum transmission is 0.4926.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15570
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            4213
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        31.142
_diffrn_reflns_theta_max         31.142
_diffrn_reflns_theta_min         1.721
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3010
_reflns_number_total             4213
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     1847
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.1498
_refine_ls_restrained_S_all      1.702
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4236
_refine_ls_wR_factor_ref         0.4577
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.567(10)
 0.433(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C42-C41
 1.504 with sigma of 0.02
 C49-C50
 1.504 with sigma of 0.02
 C71-C68_$1
 1.504 with sigma of 0.02
 C7-C8 \\sim C7-C9 \\sim C7-C10 \\sim C17-C18 \\sim C17-C19 \\sim C17-C20 \\sim
C27-C28 \\sim C27-C29 ~
 C27-C30 \\sim C37-C38 \\sim C37-C39 \\sim C37-C40
 with sigma of 0.02
 C8-C9 \\sim C9-C10 \\sim C10-C8 \\sim C18-C19 \\sim C19-C20 \\sim C20-C18
\\sim C28-C29 \\sim C29-C30 ~
 C30-C28 \\sim C38-C39 \\sim C39-C40 \\sim C40-C38
 with sigma of 0.02
 C49-O14 \\sim C49-O15 \\sim C41-O16 \\sim C41-O17 \\sim C72-O18 \\sim C72-O19
\\sim C71-O12 \\sim C71-O13
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.012 and sigma
for terminal atoms of 0.012
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.012 and sigma for 1-3 distances of 0.012
6.a Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C13(H13), C23(H23), C25(H25), C35(H35), C33(H33),
 C44(H44), C43(H43), C47(H47), C46(H46), C55(H55), C51(H51), C52(H52), C54(H54),
  C64(H64), C63(H63), C61(H61), C60(H60), C69(H69), C70(H70), C66(H66), C67(H67)
6.c Fitted hexagon refined as free rotating group:
 C56(N2,C57,N3,C58,N4), C6(C1,C2,C3,C4,C5), C16(C15,C14,C13,C12,C11), C22(C23,
 C24,C25,C26,C21), C36(C35,C34,C33,C32,C31), C45(C44,C43,C42,C47,C46), C55(C50,
 C51,C52,C53,C54), C59(C64,C63,C62,C61,C60), C68(C69,C70,C65,C66,C67)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.3167(3) 0.3910(3) 0.75401(9) 0.068(3) Uani 1 1 d . U . . .
Fe2 Fe 0.3798(3) 0.3923(2) 0.71931(8) 0.061(3) Uani 1 1 d . U . . .
Fe3 Fe 0.3170(3) 0.2708(3) 0.71895(10) 0.082(3) Uani 1 1 d . U . . .
Fe4 Fe 0.2569(2) 0.2691(3) 0.75351(8) 0.058(3) Uani 1 1 d . U . . .
Cl1 Cl 0.3535(4) 0.3314(4) 0.74558(14) 0.081(4) Uani 1 1 d . U . . .
S1 S 0.2517(6) 0.4380(6) 0.7507(2) 0.101(5) Uani 1 1 d . U . . .
S2 S 0.3547(6) 0.4428(6) 0.6898(2) 0.102(5) Uani 1 1 d . U . . .
S3 S 0.2465(6) 0.2268(6) 0.6874(2) 0.112(5) Uani 1 1 d . U . . .
S4 S 0.1420(6) 0.2209(6) 0.7476(2) 0.108(5) Uani 1 1 d . U . . .
O0AA O 0.2871(11) 0.4348(11) 0.7598(4) 0.084(7) Uani 1 1 d . U . . .
O2 O 0.2309(11) 0.4702(12) 0.7562(4) 0.101(8) Uani 1 1 d . U . . .
O3 O 0.3187(11) 0.4088(10) 0.7280(4) 0.101(8) Uani 1 1 d . U . . .
O4 O 0.3656(11) 0.4769(12) 0.6753(4) 0.125(9) Uani 1 1 d . U . . .
O5 O 0.3920(12) 0.4423(12) 0.6988(4) 0.100(8) Uani 1 1 d . U . . .
O6 O 0.3206(9) 0.3322(10) 0.7039(3) 0.087(7) Uani 1 1 d . U . . .
O7 O 0.2893(12) 0.2242(12) 0.6963(4) 0.113(8) Uani 1 1 d . U . . .
O8 O 0.2277(12) 0.1919(12) 0.6714(4) 0.122(8) Uani 1 1 d . U . . .
O9 O 0.2421(10) 0.2533(10) 0.7275(3) 0.091(8) Uani 1 1 d . U . . .
O10 O 0.1810(12) 0.2192(12) 0.7583(4) 0.111(8) Uani 1 1 d . U . . .
O11 O 0.0883(12) 0.1824(12) 0.7522(4) 0.124(9) Uani 1 1 d . U . . .
O12 O 0.2719(9) 0.2841(10) 0.7786(3) 0.066(6) Uani 1 1 d D U . . .
O13 O 0.3199(10) 0.3724(11) 0.7800(3) 0.075(8) Uani 1 1 d D U . . .
O14 O 0.3928(10) 0.4538(9) 0.7575(3) 0.070(8) Uani 1 1 d D U . . .
O15 O 0.4377(9) 0.4520(9) 0.7337(3) 0.074(8) Uani 1 1 d D U . . .
O16 O 0.4357(10) 0.3813(11) 0.7108(3) 0.072(6) Uani 1 1 d D U . . .
O17 O 0.3952(10) 0.2920(11) 0.7116(3) 0.071(7) Uani 1 1 d D U . . .
O18 O 0.3131(9) 0.2107(10) 0.7355(4) 0.073(7) Uani 1 1 d D U . . .
O19 O 0.2740(10) 0.2153(11) 0.7554(3) 0.072(7) Uani 1 1 d D U . . .
O20 O 0.2392(10) 0.3268(11) 0.7506(3) 0.085(8) Uani 1 1 d . U . . .
N1 N 0.669(3) 0.3818(18) 0.7030(4) 0.075(10) Uani 1 1 d . U . . .
C56 C 0.6200(9) 0.5857(8) 0.7852(4) 0.066(7) Uani 1 1 d . U . . .
N2 N 0.6667(13) 0.6024(10) 0.7769(2) 0.075(7) Uani 1 1 d G U . . .
C57 C 0.7124(9) 0.6344(10) 0.7856(4) 0.074(7) Uani 1 1 d G U . . .
N3 N 0.7113(9) 0.6497(8) 0.8025(4) 0.073(7) Uani 1 1 d G U . . .
C58 C 0.6646(13) 0.6330(10) 0.8108(2) 0.070(7) Uani 1 1 d G U . . .
N4 N 0.6190(9) 0.6011(10) 0.8022(4) 0.063(7) Uani 1 1 d G U . . .
C6 C 0.3180(10) 0.4575(14) 0.7031(6) 0.099(7) Uani 1 1 d . U . . .
C1 C 0.3030(14) 0.4403(10) 0.7200(6) 0.097(8) Uani 1 1 d G U . . .
C2 C 0.2711(14) 0.4536(13) 0.7290(3) 0.102(7) Uani 1 1 d G U . . .
C3 C 0.2543(11) 0.4840(14) 0.7210(6) 0.116(8) Uani 1 1 d G U . . .
H3 H 0.232467 0.493019 0.727074 0.139 Uiso 1 1 calc R . . . .
C4 C 0.2694(13) 0.5012(10) 0.7041(6) 0.124(8) Uani 1 1 d G U . . .
C5 C 0.3013(13) 0.4879(13) 0.6952(3) 0.111(9) Uani 1 1 d G U . . .
H5 H 0.311573 0.499685 0.683600 0.133 Uiso 1 1 calc R . . . .
C7 C 0.2530(13) 0.5428(14) 0.7005(5) 0.149(9) Uani 1 1 d D U . . .
C8 C 0.2812(15) 0.5860(16) 0.7124(5) 0.164(12) Uani 1 1 d D U . . .
H8A H 0.268605 0.575155 0.724236 0.247 Uiso 1 1 calc R . . . .
H8B H 0.317892 0.597110 0.711873 0.247 Uiso 1 1 calc R . . . .
H8C H 0.276073 0.614462 0.708987 0.247 Uiso 1 1 calc R . . . .
C9 C 0.1978(12) 0.5208(16) 0.7024(5) 0.162(12) Uani 1 1 d D U . . .
H9A H 0.188365 0.512272 0.714654 0.243 Uiso 1 1 calc R . . . .
H9B H 0.187928 0.545752 0.698569 0.243 Uiso 1 1 calc R . . . .
H9C H 0.179875 0.489628 0.695362 0.243 Uiso 1 1 calc R . . . .
C10 C 0.2701(15) 0.5565(16) 0.6827(5) 0.143(12) Uani 1 1 d D U . . .
H10A H 0.307337 0.571091 0.682100 0.215 Uiso 1 1 calc R . . . .
H10B H 0.253160 0.525846 0.675341 0.215 Uiso 1 1 calc R . . . .
H10C H 0.261213 0.581970 0.678549 0.215 Uiso 1 1 calc R . . . .
C16 C 0.2632(15) 0.2856(13) 0.6801(5) 0.107(7) Uani 1 1 d . U . . .
C15 C 0.2397(10) 0.2869(13) 0.6647(5) 0.115(9) Uani 1 1 d G U . . .
H15 H 0.215945 0.255746 0.659173 0.138 Uiso 1 1 calc R . . . .
C14 C 0.2509(13) 0.334(2) 0.6575(3) 0.123(8) Uani 1 1 d G U . . .
C13 C 0.2857(15) 0.3793(13) 0.6657(5) 0.109(9) Uani 1 1 d G U . . .
H13 H 0.293332 0.411252 0.660729 0.131 Uiso 1 1 calc R . . . .
C12 C 0.3092(10) 0.3780(14) 0.6811(5) 0.100(7) Uani 1 1 d G U . . .
C11 C 0.2980(14) 0.331(2) 0.6883(3) 0.093(7) Uani 1 1 d G U . . .
C17 C 0.2286(12) 0.3462(12) 0.6403(5) 0.134(10) Uani 1 1 d D U . . .
C18 C 0.2298(14) 0.3952(12) 0.6387(6) 0.141(12) Uani 1 1 d D U . . .
H18A H 0.265531 0.423313 0.638835 0.212 Uiso 1 1 calc R . . . .
H18B H 0.213523 0.395969 0.627784 0.212 Uiso 1 1 calc R . . . .
H18C H 0.211239 0.399202 0.648488 0.212 Uiso 1 1 calc R . . . .
C19 C 0.2599(14) 0.3415(15) 0.6266(5) 0.145(12) Uani 1 1 d D U . . .
H19A H 0.294589 0.371364 0.626888 0.217 Uiso 1 1 calc R . . . .
H19B H 0.261600 0.310159 0.628395 0.217 Uiso 1 1 calc R . . . .
H19C H 0.244307 0.339822 0.615211 0.217 Uiso 1 1 calc R . . . .
C20 C 0.1770(13) 0.3027(13) 0.6402(6) 0.144(12) Uani 1 1 d D U . . .
H20A H 0.178264 0.270889 0.641242 0.217 Uiso 1 1 calc R . . . .
H20B H 0.157673 0.305462 0.649971 0.217 Uiso 1 1 calc R . . . .
H20C H 0.159957 0.302230 0.629268 0.217 Uiso 1 1 calc R . . . .
C22 C 0.1937(12) 0.2105(13) 0.7006(6) 0.112(8) Uani 1 1 d . U . . .
C23 C 0.1466(18) 0.1798(14) 0.6926(3) 0.121(9) Uani 1 1 d G U . . .
H23 H 0.145301 0.169656 0.680800 0.145 Uiso 1 1 calc R . . . .
C24 C 0.1013(12) 0.1641(11) 0.7017(6) 0.130(9) Uani 1 1 d G U . . .
C25 C 0.1032(13) 0.1790(13) 0.7189(6) 0.116(9) Uani 1 1 d G U . . .
H25 H 0.072268 0.168267 0.725212 0.139 Uiso 1 1 calc R . . . .
C26 C 0.1503(19) 0.2096(13) 0.7270(3) 0.103(7) Uani 1 1 d G U . . .
C21 C 0.1955(12) 0.2254(11) 0.7178(6) 0.099(8) Uani 1 1 d G U . . .
C27 C 0.0516(15) 0.1272(14) 0.6885(5) 0.159(10) Uani 1 1 d D U . . .
C28 C 0.0103(17) 0.1106(16) 0.7012(5) 0.175(13) Uani 1 1 d D U . . .
H28A H 0.010981 0.085376 0.709104 0.262 Uiso 1 1 calc R . . . .
H28B H 0.014959 0.140371 0.707951 0.262 Uiso 1 1 calc R . . . .
H28C H -0.022811 0.095100 0.695205 0.262 Uiso 1 1 calc R . . . .
C29 C 0.0520(17) 0.1650(14) 0.6765(5) 0.166(13) Uani 1 1 d D U . . .
H29A H 0.080085 0.175277 0.668159 0.249 Uiso 1 1 calc R . . . .
H29B H 0.019247 0.149839 0.670278 0.249 Uiso 1 1 calc R . . . .
H29C H 0.057017 0.195110 0.683024 0.249 Uiso 1 1 calc R . . . .
C30 C 0.0485(17) 0.0835(15) 0.6791(6) 0.166(13) Uani 1 1 d D U . . .
H30A H 0.076623 0.095811 0.670686 0.249 Uiso 1 1 calc R . . . .
H30B H 0.051077 0.060029 0.687316 0.249 Uiso 1 1 calc R . . . .
H30C H 0.015559 0.065348 0.672951 0.249 Uiso 1 1 calc R . . . .
C36 C 0.1936(13) 0.3764(13) 0.7496(3) 0.100(7) Uani 1 1 d . U . . .
C35 C 0.147(2) 0.3745(13) 0.7479(4) 0.104(8) Uani 1 1 d G U . . .
H35 H 0.145163 0.405338 0.748267 0.125 Uiso 1 1 calc R . . . .
C34 C 0.1019(12) 0.328(2) 0.7458(3) 0.120(8) Uani 1 1 d G U . . .
C33 C 0.1041(13) 0.2826(13) 0.7453(4) 0.117(9) Uani 1 1 d G U . . .
H33 H 0.073556 0.250473 0.743788 0.140 Uiso 1 1 calc R . . . .
C32 C 0.151(2) 0.2844(14) 0.7469(4) 0.104(7) Uani 1 1 d G U . . .
C31 C 0.1958(12) 0.331(2) 0.7491(3) 0.089(7) Uani 1 1 d G U . . .
C37 C 0.0427(15) 0.3176(13) 0.7445(4) 0.146(9) Uani 1 1 d D U . . .
C38 C 0.0170(18) 0.2816(14) 0.7585(4) 0.162(12) Uani 1 1 d D U . . .
H38A H 0.033311 0.297493 0.769525 0.243 Uiso 1 1 calc R . . . .
H38B H -0.019197 0.272300 0.758744 0.243 Uiso 1 1 calc R . . . .
H38C H 0.019546 0.250767 0.756561 0.243 Uiso 1 1 calc R . . . .
C39 C 0.0506(16) 0.3684(12) 0.7477(5) 0.151(12) Uani 1 1 d D U . . .
H39A H 0.068120 0.390649 0.737775 0.227 Uiso 1 1 calc R . . . .
H39B H 0.017364 0.366390 0.749476 0.227 Uiso 1 1 calc R . . . .
H39C H 0.071731 0.382724 0.758175 0.227 Uiso 1 1 calc R . . . .
C40 C 0.0209(17) 0.2971(15) 0.7276(4) 0.154(12) Uani 1 1 d D U . . .
H40A H 0.039767 0.323074 0.718674 0.231 Uiso 1 1 calc R . . . .
H40B H 0.023505 0.266494 0.725265 0.231 Uiso 1 1 calc R . . . .
H40C H -0.015238 0.288026 0.727447 0.231 Uiso 1 1 calc R . . . .
C41 C 0.4316(11) 0.3370(12) 0.7088(5) 0.077(7) Uani 1 1 d D U . . .
C45 C 0.5726(11) 0.3337(16) 0.7036(3) 0.072(8) Uani 1 1 d . U . . .
C44 C 0.5262(16) 0.2876(11) 0.7035(3) 0.075(8) Uani 1 1 d G U . . .
H44 H 0.526010 0.256035 0.702475 0.091 Uiso 1 1 calc R . . . .
C43 C 0.4803(10) 0.2878(11) 0.7050(3) 0.076(8) Uani 1 1 d G U . . .
H43 H 0.448583 0.256261 0.704894 0.091 Uiso 1 1 calc R . . . .
C42 C 0.4806(10) 0.3340(16) 0.7065(3) 0.073(7) Uani 1 1 d DG U . . .
C47 C 0.5269(15) 0.3800(11) 0.7066(3) 0.071(8) Uani 1 1 d G U . . .
H47 H 0.527167 0.411616 0.707671 0.085 Uiso 1 1 calc R . . . .
C46 C 0.5729(10) 0.3799(11) 0.7052(3) 0.070(9) Uani 1 1 d G U . . .
H46 H 0.604595 0.411391 0.705252 0.084 Uiso 1 1 calc R . . . .
C48 C 0.623(2) 0.336(3) 0.7024(5) 0.070(9) Uani 1 1 d . U . . .
C49 C 0.4331(10) 0.4596(14) 0.7498(4) 0.070(8) Uani 1 1 d D U . . .
C55 C 0.4809(9) 0.5141(10) 0.7762(4) 0.070(9) Uani 1 1 d . U . . .
H55 H 0.449262 0.505827 0.781587 0.084 Uiso 1 1 calc R . . . .
C50 C 0.4812(9) 0.4975(9) 0.7594(4) 0.069(8) Uani 1 1 d DG U . . .
C51 C 0.5275(12) 0.5097(10) 0.7515(3) 0.061(9) Uani 1 1 d G U . . .
H51 H 0.527752 0.498340 0.739961 0.073 Uiso 1 1 calc R . . . .
C52 C 0.5734(9) 0.5384(10) 0.7604(4) 0.058(8) Uani 1 1 d G U . . .
H52 H 0.605026 0.546667 0.754986 0.070 Uiso 1 1 calc R . . . .
C53 C 0.5730(9) 0.5550(9) 0.7772(4) 0.064(8) Uani 1 1 d G U . . .
C54 C 0.5268(13) 0.5428(10) 0.7851(3) 0.072(9) Uani 1 1 d G U . . .
H54 H 0.526537 0.554155 0.796613 0.086 Uiso 1 1 calc R . . . .
C59 C 0.7582(9) 0.6489(11) 0.7760(4) 0.065(8) Uani 1 1 d . U . . .
C64 C 0.8056(13) 0.6817(10) 0.7835(3) 0.063(9) Uani 1 1 d G U . . .
H64 H 0.807383 0.694313 0.794927 0.075 Uiso 1 1 calc R . . . .
C63 C 0.8505(9) 0.6959(9) 0.7742(4) 0.067(9) Uani 1 1 d G U . . .
H63 H 0.882872 0.718291 0.779359 0.081 Uiso 1 1 calc R . . . .
C62 C 0.8479(9) 0.6774(11) 0.7575(4) 0.072(9) Uani 1 1 d G U . . .
C61 C 0.8005(13) 0.6446(10) 0.7500(3) 0.068(9) Uani 1 1 d G U . . .
H61 H 0.798706 0.631940 0.738600 0.082 Uiso 1 1 calc R . . . .
C60 C 0.7556(9) 0.6304(9) 0.7593(4) 0.060(8) Uani 1 1 d G U . . .
H60 H 0.723216 0.607961 0.754168 0.071 Uiso 1 1 calc R . . . .
C68 C 0.6636(14) 0.6822(10) 0.8614(2) 0.072(9) Uani 1 1 d D U . . .
C69 C 0.6178(10) 0.6539(10) 0.8524(4) 0.066(9) Uani 1 1 d G U . . .
H69 H 0.586010 0.643922 0.857946 0.079 Uiso 1 1 calc R . . . .
C70 C 0.6185(10) 0.6402(9) 0.8352(4) 0.071(9) Uani 1 1 d G U . . .
H70 H 0.587261 0.620880 0.828994 0.085 Uiso 1 1 calc R . . . .
C65 C 0.6651(14) 0.6548(11) 0.8270(2) 0.078(8) Uani 1 1 d G U . . .
C66 C 0.7109(10) 0.6831(11) 0.8360(4) 0.082(9) Uani 1 1 d G U . . .
H66 H 0.742649 0.693109 0.830445 0.098 Uiso 1 1 calc R . . . .
C67 C 0.7101(10) 0.6968(9) 0.8532(4) 0.082(9) Uani 1 1 d G U . . .
H67 H 0.741399 0.716152 0.859397 0.098 Uiso 1 1 calc R . . . .
C71 C 0.3006(14) 0.3269(11) 0.7862(3) 0.075(8) Uani 1 1 d D U . . .
C72 C 0.3002(16) 0.1947(16) 0.7509(5) 0.072(8) Uani 1 1 d D U . . .


_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 Cl1 2.616(13) . ?
Fe1 O0AA 1.98(3) . ?
Fe1 O3 2.07(3) . ?
Fe1 O13 2.09(3) . ?
Fe1 O14 2.14(3) . ?
Fe1 O20 2.18(3) . ?
Fe2 Cl1 2.574(13) . ?
Fe2 O3 2.23(3) . ?
Fe2 O5 2.08(3) . ?
Fe2 O6 2.15(3) . ?
Fe2 O15 2.09(3) . ?
Fe2 O16 1.98(3) . ?
Fe3 Cl1 2.594(13) . ?
Fe3 O6 2.14(3) . ?
Fe3 O7 2.13(3) . ?
Fe3 O9 2.15(3) . ?
Fe3 O17 2.18(3) . ?
Fe3 O18 2.17(3) . ?
Fe4 Cl1 2.624(11) . ?
Fe4 O9 2.05(3) . ?
Fe4 O10 2.04(3) . ?
Fe4 O12 1.99(3) . ?
Fe4 O19 1.93(3) . ?
Fe4 O20 2.07(3) . ?
S1 O0AA 1.32(3) . ?
S1 O2 1.45(3) . ?
S1 C2 1.75(3) . ?
S1 C36 1.80(3) . ?
S2 O4 1.44(3) . ?
S2 O5 1.32(3) . ?
S2 C6 1.72(3) . ?
S2 C12 1.86(3) . ?
S3 O7 1.49(3) . ?
S3 O8 1.54(3) . ?
S3 C16 1.68(3) . ?
S3 C22 1.74(3) . ?
S4 O10 1.45(3) . ?
S4 O11 1.48(3) . ?
S4 C26 1.67(3) . ?
S4 C32 1.79(3) . ?
O3 C1 1.40(3) . ?
O6 C11 1.37(3) . ?
O9 C21 1.43(3) . ?
O12 C71 1.277(17) . ?
O13 C71 1.285(17) . ?
O14 C49 1.280(17) . ?
O15 C49 1.278(17) . ?
O16 C41 1.284(17) . ?
O17 C41 1.264(17) . ?
O18 C72 1.269(18) . ?
O19 C72 1.268(18) . ?
O20 C31 1.38(3) . ?
N1 C48 1.40(5) 3_665 ?
N1 C48 1.39(4) . ?
C56 N2 1.3900 . ?
C56 N4 1.3900 . ?
C56 C53 1.39(2) . ?
N2 C57 1.3900 . ?
C57 N3 1.3900 . ?
C57 C59 1.42(2) . ?
N3 C58 1.3900 . ?
C58 N4 1.3900 . ?
C58 C65 1.40(2) . ?
C6 C1 1.3900 . ?
C6 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.58(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.46(2) . ?
C7 C9 1.457(19) . ?
C7 C10 1.447(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 C15 1.3900 . ?
C16 C11 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900(10) . ?
C14 C17 1.61(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 C11 1.3900 . ?
C17 C18 1.462(19) . ?
C17 C19 1.466(19) . ?
C17 C20 1.447(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.3900 . ?
C22 C21 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C27 1.69(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 C21 1.3900 . ?
C27 C28 1.459(19) . ?
C27 C29 1.46(2) . ?
C27 C30 1.463(19) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 C35 1.3900 . ?
C36 C31 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
C34 C37 1.66(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 C31 1.3900(14) . ?
C37 C38 1.444(19) . ?
C37 C39 1.447(19) . ?
C37 C40 1.447(19) . ?
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 1.53(2) . ?
C45 C44 1.3900 . ?
C45 C46 1.3900 . ?
C45 C48 1.48(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C42 1.3900 . ?
C42 C47 1.3900(11) . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 H46 0.9500 . ?
C49 C50 1.51(2) . ?
C55 H55 0.9500 . ?
C55 C50 1.3900 . ?
C55 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C59 C64 1.3900 . ?
C59 C60 1.3900 . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 C61 1.3900 . ?
C62 C72 1.32(4) 3_665 ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C68 C69 1.3900 . ?
C68 C67 1.3900 . ?
C68 C71 1.52(2) 17_556 ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?

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
O0AA Fe1 Cl1 178.1(10) . . ?
O0AA Fe1 O3 90.6(12) . . ?
O0AA Fe1 O13 93.3(11) . . ?
O0AA Fe1 O14 91.2(12) . . ?
O0AA Fe1 O20 88.8(12) . . ?
O3 Fe1 Cl1 88.3(8) . . ?
O3 Fe1 O13 175.4(11) . . ?
O3 Fe1 O14 90.7(11) . . ?
O3 Fe1 O20 89.5(10) . . ?
O13 Fe1 Cl1 87.9(8) . . ?
O13 Fe1 O14 86.8(10) . . ?
O13 Fe1 O20 93.0(10) . . ?
O14 Fe1 Cl1 90.3(8) . . ?
O14 Fe1 O20 179.8(11) . . ?
O20 Fe1 Cl1 89.7(8) . . ?
O3 Fe2 Cl1 85.9(8) . . ?
O5 Fe2 Cl1 172.0(9) . . ?
O5 Fe2 O3 86.2(11) . . ?
O5 Fe2 O6 87.8(12) . . ?
O5 Fe2 O15 90.7(12) . . ?
O6 Fe2 Cl1 90.3(7) . . ?
O6 Fe2 O3 85.7(10) . . ?
O15 Fe2 Cl1 91.2(8) . . ?
O15 Fe2 O3 94.3(10) . . ?
O15 Fe2 O6 178.5(11) . . ?
O16 Fe2 Cl1 97.2(8) . . ?
O16 Fe2 O3 176.7(12) . . ?
O16 Fe2 O5 90.7(12) . . ?
O16 Fe2 O6 95.3(10) . . ?
O16 Fe2 O15 84.6(11) . . ?
O6 Fe3 Cl1 90.0(8) . . ?
O6 Fe3 O9 88.4(10) . . ?
O6 Fe3 O17 91.4(10) . . ?
O6 Fe3 O18 176.9(11) . . ?
O7 Fe3 Cl1 177.1(10) . . ?
O7 Fe3 O6 87.6(12) . . ?
O7 Fe3 O9 94.2(12) . . ?
O7 Fe3 O17 89.4(11) . . ?
O7 Fe3 O18 95.3(12) . . ?
O9 Fe3 Cl1 87.3(8) . . ?
O9 Fe3 O17 176.4(11) . . ?
O9 Fe3 O18 90.2(10) . . ?
O17 Fe3 Cl1 89.0(8) . . ?
O18 Fe3 Cl1 87.1(8) . . ?
O18 Fe3 O17 89.8(10) . . ?
O9 Fe4 Cl1 88.5(8) . . ?
O9 Fe4 O20 88.3(10) . . ?
O10 Fe4 Cl1 176.8(10) . . ?
O10 Fe4 O9 88.4(12) . . ?
O10 Fe4 O20 88.6(12) . . ?
O12 Fe4 Cl1 91.1(8) . . ?
O12 Fe4 O9 179.2(11) . . ?
O12 Fe4 O10 92.1(11) . . ?
O12 Fe4 O20 92.4(10) . . ?
O19 Fe4 Cl1 87.2(9) . . ?
O19 Fe4 O9 89.8(11) . . ?
O19 Fe4 O10 92.2(13) . . ?
O19 Fe4 O12 89.6(11) . . ?
O19 Fe4 O20 177.9(11) . . ?
O20 Fe4 Cl1 91.9(8) . . ?
Fe1 Cl1 Fe4 74.6(3) . . ?
Fe2 Cl1 Fe1 78.0(4) . . ?
Fe2 Cl1 Fe3 75.6(4) . . ?
Fe2 Cl1 Fe4 121.8(5) . . ?
Fe3 Cl1 Fe1 120.1(5) . . ?
Fe3 Cl1 Fe4 75.7(3) . . ?
O0AA S1 O2 122(2) . . ?
O0AA S1 C2 111(2) . . ?
O0AA S1 C36 111(2) . . ?
O2 S1 C2 107(2) . . ?
O2 S1 C36 100(2) . . ?
C2 S1 C36 104.5(15) . . ?
O4 S2 C6 103(3) . . ?
O4 S2 C12 105(2) . . ?
O5 S2 O4 121(2) . . ?
O5 S2 C6 110(2) . . ?
O5 S2 C12 111(2) . . ?
C6 S2 C12 104.8(15) . . ?
O7 S3 O8 111(2) . . ?
O7 S3 C16 113(2) . . ?
O7 S3 C22 114(2) . . ?
O8 S3 C16 105(2) . . ?
O8 S3 C22 108(2) . . ?
C16 S3 C22 104.1(16) . . ?
O10 S4 O11 115(2) . . ?
O10 S4 C26 109(2) . . ?
O10 S4 C32 111(2) . . ?
O11 S4 C26 106(2) . . ?
O11 S4 C32 112(2) . . ?
C26 S4 C32 103.3(15) . . ?
S1 O0AA Fe1 125(2) . . ?
Fe1 O3 Fe2 98.8(12) . . ?
C1 O3 Fe1 129(3) . . ?
C1 O3 Fe2 128(3) . . ?
S2 O5 Fe2 124(2) . . ?
Fe3 O6 Fe2 95.2(10) . . ?
C11 O6 Fe2 134(3) . . ?
C11 O6 Fe3 130(3) . . ?
S3 O7 Fe3 114(2) . . ?
Fe4 O9 Fe3 99.4(12) . . ?
C21 O9 Fe3 126(3) . . ?
C21 O9 Fe4 133(3) . . ?
S4 O10 Fe4 120(2) . . ?
C71 O12 Fe4 129(2) . . ?
C71 O13 Fe1 126(2) . . ?
C49 O14 Fe1 126(2) . . ?
C49 O15 Fe2 123(2) . . ?
C41 O16 Fe2 124(2) . . ?
C41 O17 Fe3 126(2) . . ?
C72 O18 Fe3 138(3) . . ?
C72 O19 Fe4 152(3) . . ?
Fe4 O20 Fe1 96.9(11) . . ?
C31 O20 Fe1 125(3) . . ?
C31 O20 Fe4 138(3) . . ?
C48 N1 C48 116(6) . 3_665 ?
N2 C56 N4 120.0 . . ?
C53 C56 N2 123(3) . . ?
C53 C56 N4 117(3) . . ?
C56 N2 C57 120.0 . . ?
N2 C57 C59 116(3) . . ?
N3 C57 N2 120.0 . . ?
N3 C57 C59 124(3) . . ?
C58 N3 C57 120.0 . . ?
N3 C58 C65 118(3) . . ?
N4 C58 N3 120.0 . . ?
N4 C58 C65 122(3) . . ?
C58 N4 C56 120.0 . . ?
C1 C6 S2 127(4) . . ?
C1 C6 C5 120.0 . . ?
C5 C6 S2 113(4) . . ?
C6 C1 O3 120(4) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 O3 120(4) . . ?
C1 C2 S1 125(3) . . ?
C3 C2 S1 114(3) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 107(4) . . ?
C5 C4 C7 132(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C8 C7 C4 109(3) . . ?
C9 C7 C4 111(3) . . ?
C9 C7 C8 111.2(19) . . ?
C10 C7 C4 101(3) . . ?
C10 C7 C8 112.0(19) . . ?
C10 C7 C9 113(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C16 S3 115(4) . . ?
C15 C16 C11 120.0 . . ?
C11 C16 S3 125(4) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.00(8) . . ?
C14 C15 H15 120.0 . . ?
C15 C14 C17 130(4) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C17 110(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 S2 113(3) . . ?
C11 C12 S2 127(3) . . ?
C11 C12 C13 120.0 . . ?
O6 C11 C16 123(4) . . ?
O6 C11 C12 117(4) . . ?
C12 C11 C16 120.0 . . ?
C18 C17 C14 120(3) . . ?
C18 C17 C19 110.2(19) . . ?
C19 C17 C14 102(3) . . ?
C20 C17 C14 100(3) . . ?
C20 C17 C18 112.7(19) . . ?
C20 C17 C19 111.1(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C22 S3 114(3) . . ?
C23 C22 C21 120.0 . . ?
C21 C22 S3 126(3) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C27 108(4) . . ?
C25 C24 C23 120.00(7) . . ?
C25 C24 C27 132(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 S4 111(3) . . ?
C21 C26 S4 129(3) . . ?
C21 C26 C25 120.0 . . ?
C22 C21 O9 124(4) . . ?
C26 C21 O9 116(4) . . ?
C26 C21 C22 120.0 . . ?
C28 C27 C24 98(3) . . ?
C28 C27 C29 111.4(19) . . ?
C28 C27 C30 111.5(19) . . ?
C29 C27 C24 102(3) . . ?
C29 C27 C30 110.8(19) . . ?
C30 C27 C24 122(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C36 S1 119(4) . . ?
C35 C36 C31 120.00(11) . . ?
C31 C36 S1 121(4) . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 C37 127(4) . . ?
C33 C34 C37 113(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.00(10) . . ?
C32 C33 H33 120.0 . . ?
C33 C32 S4 110(4) . . ?
C33 C32 C31 120.0 . . ?
C31 C32 S4 129(4) . . ?
O20 C31 C36 127(4) . . ?
O20 C31 C32 113(4) . . ?
C32 C31 C36 120.0 . . ?
C38 C37 C34 102(3) . . ?
C38 C37 C39 114(2) . . ?
C38 C37 C40 113(2) . . ?
C39 C37 C34 102(3) . . ?
C40 C37 C34 110(3) . . ?
C40 C37 C39 114(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O16 C41 C42 119(3) . . ?
O17 C41 O16 132(3) . . ?
O17 C41 C42 107(3) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C48 122(5) . . ?
C46 C45 C48 118(5) . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 120.00(6) . . ?
C42 C43 H43 120.0 . . ?
C43 C42 C41 123(3) . . ?
C47 C42 C41 117(3) . . ?
C47 C42 C43 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.00(6) . . ?
C47 C46 H46 120.0 . . ?
N1 C48 N1 124(6) . 2_655 ?
N1 C48 C45 122(8) . . ?
N1 C48 C45 113(7) 2_655 . ?
O14 C49 C50 111(3) . . ?
O15 C49 O14 127(3) . . ?
O15 C49 C50 117(3) . . ?
C50 C55 H55 120.0 . . ?
C50 C55 C54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C50 C49 123(3) . . ?
C55 C50 C51 120.00(5) . . ?
C51 C50 C49 116(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C56 C53 C52 118(3) . . ?
C56 C53 C54 122(3) . . ?
C52 C53 C54 120.00(6) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C64 C59 C57 120(3) . . ?
C64 C59 C60 120.0 . . ?
C60 C59 C57 120(3) . . ?
C59 C64 H64 120.0 . . ?
C59 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.00(7) . . ?
C62 C63 H63 120.0 . . ?
C61 C62 C63 120.0 . . ?
C72 C62 C63 109(3) 3_665 . ?
C72 C62 C61 131(3) 3_665 . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 C71 118(3) . 17_556 ?
C67 C68 C71 122(3) . 17_556 ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C65 120.00(7) . . ?
C65 C70 H70 120.0 . . ?
C70 C65 C58 119(3) . . ?
C66 C65 C58 120(3) . . ?
C66 C65 C70 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.00(7) . . ?
C66 C67 H67 120.0 . . ?
O12 C71 O13 128(3) . . ?
O12 C71 C68 122(3) . 18_546 ?
O13 C71 C68 109(3) . 18_546 ?
O18 C72 C62 115(10) . 2_655 ?
O19 C72 O18 102(3) . . ?
O19 C72 C62 141(10) . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.567(10)
2 0.433(10)

####################################################################### 
# 
# 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_eric360_sq
_database_code_depnum_ccdc_archive 'CCDC 1993713'
loop_
_audit_author_name
_audit_author_address
'Meaghan Deegan'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_eric360_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOFs/MOPS this compound consistently 
deposits as weakly diffracting crystals. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C312 H288 Cl6 Fe24 O120 S24'
_chemical_formula_sum            'C312 H288 Cl6 Fe24 O120 S24'
_chemical_formula_weight         8279.95

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'
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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

_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'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   26.3817(4)
_cell_length_b                   26.3817(4)
_cell_length_c                   44.1371(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30719.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      56.88

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.895
_exptl_crystal_F_000             8460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    5.817
_shelx_estimated_absorpt_T_min   0.246
_shelx_estimated_absorpt_T_max   0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            36226
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.951
_diffrn_reflns_theta_max         56.955
_diffrn_reflns_theta_full        56.955
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10497
_reflns_number_gt                8222
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1526P)²+270.3458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10497
_refine_ls_number_parameters     558
_refine_ls_number_restraints     376
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.2701
_refine_ls_wR_factor_gt          0.2533
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.100
_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 0.25452(4) 0.65861(4) 0.55093(3) 0.0384(3) Uani 1 1 d . . . . .
Fe2 Fe 0.20936(5) 0.58720(5) 0.500000 0.0397(4) Uani 1 2 d S T P . .
Fe3 Fe 0.45370(5) 0.42882(5) 0.67527(2) 0.0566(4) Uani 1 1 d . . . . .
Fe4 Fe 0.26990(5) 0.30056(5) 0.500000 0.0383(4) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.500000 0.64898(8) 0.0553(9) Uani 1 4 d S T P . .
Cl2 Cl 0.36511(9) 0.29181(9) 0.500000 0.0451(6) Uani 1 2 d S T P . .
S1 S 0.09242(9) 0.58264(9) 0.500000 0.0480(6) Uani 1 2 d S TU P . .
S2 S 0.17279(7) 0.71035(7) 0.59031(5) 0.0509(4) Uani 1 1 d . U . . .
S3 S 0.25369(9) 0.83766(9) 0.500000 0.0469(6) Uani 1 2 d S TU P . .
S4 S 0.41603(14) 0.37421(14) 0.73287(6) 0.1095(9) Uani 1 1 d . U . . .
O1 O 0.1381(2) 0.5525(2) 0.500000 0.0488(10) Uani 1 2 d S TU P . .
O2 O 0.0466(2) 0.5547(2) 0.500000 0.0528(14) Uani 1 2 d S TU P . .
O3 O 0.18135(17) 0.63867(17) 0.53365(12) 0.0486(9) Uani 1 1 d . U . . .
O4 O 0.21961(17) 0.68113(17) 0.59146(12) 0.0504(9) Uani 1 1 d . U . . .
O5 O 0.15153(19) 0.72441(18) 0.61903(13) 0.0566(12) Uani 1 1 d . U . . .
O6 O 0.24192(16) 0.73357(16) 0.53372(12) 0.0469(9) Uani 1 1 d . U . . .
O7 O 0.3006(2) 0.8094(2) 0.500000 0.0449(10) Uani 1 2 d S TU P . .
O8 O 0.2589(2) 0.8912(2) 0.500000 0.0488(14) Uani 1 2 d S TU P . .
O9 O 0.4158(3) 0.3732(3) 0.70001(15) 0.1065(13) Uani 1 1 d . U . . .
O10 O 0.3894(3) 0.3346(3) 0.74765(16) 0.1168(18) Uani 1 1 d . U . . .
O11 O 0.4225(3) 0.4843(3) 0.70575(14) 0.1070(15) Uani 1 1 d . U . . .
O12 O 0.23442(17) 0.53716(16) 0.53194(11) 0.0447(9) Uani 1 1 d . U . . .
O13 O 0.26627(18) 0.58764(17) 0.56802(11) 0.0454(9) Uani 1 1 d . U . . .
O14 O 0.37555(19) 0.51636(19) 0.64649(11) 0.0502(10) Uani 1 1 d . U . . .
O15 O 0.39372(19) 0.43430(18) 0.64648(10) 0.0492(10) Uani 1 1 d . U . . .
O16 O 0.32294(17) 0.32352(16) 0.56844(11) 0.0440(9) Uani 1 1 d . U . . .
O17 O 0.27300(17) 0.35634(16) 0.53198(11) 0.0434(9) Uani 1 1 d . U . . .
C1 C 0.1357(3) 0.6451(3) 0.54507(19) 0.0502(8) Uani 1 1 d . U . . .
C2 C 0.0919(3) 0.6222(3) 0.53174(19) 0.0522(8) Uani 1 1 d . U . . .
C3 C 0.0438(3) 0.6297(3) 0.5445(2) 0.0609(10) Uani 1 1 d . U . . .
H3 H 0.015702 0.612938 0.535599 0.073 Uiso 1 1 calc R U . . .
C4 C 0.0353(3) 0.6604(3) 0.5695(2) 0.0689(10) Uani 1 1 d . U . . .
C5 C 0.0773(3) 0.6831(3) 0.5823(2) 0.0614(10) Uani 1 1 d . U . . .
H5 H 0.073037 0.704145 0.599600 0.074 Uiso 1 1 calc R U . . .
C6 C 0.1258(3) 0.6761(3) 0.57050(19) 0.0533(8) Uani 1 1 d . U . . .
C7 C -0.0177(4) 0.6687(4) 0.5817(3) 0.0855(12) Uani 1 1 d . U . . .
C8 C -0.0359(4) 0.6230(5) 0.5938(3) 0.102(2) Uani 1 1 d . U . . .
H8A H -0.069028 0.628885 0.603275 0.122 Uiso 1 1 calc R U . . .
H8B H -0.012053 0.610436 0.609043 0.122 Uiso 1 1 calc R U . . .
H8C H -0.039473 0.597944 0.577574 0.122 Uiso 1 1 calc R U . . .
C9 C -0.0542(4) 0.6832(5) 0.5591(3) 0.100(2) Uani 1 1 d . U . . .
H9A H -0.085149 0.695229 0.569051 0.149 Uiso 1 1 calc R U . . .
H9B H -0.062281 0.653831 0.546345 0.149 Uiso 1 1 calc R U . . .
H9C H -0.040108 0.710293 0.546495 0.149 Uiso 1 1 calc R U . . .
C10 C -0.0184(4) 0.7089(5) 0.6079(3) 0.099(2) Uani 1 1 d . U . . .
H10A H -0.053164 0.720688 0.611195 0.149 Uiso 1 1 calc R U . . .
H10B H 0.003183 0.737667 0.602402 0.149 Uiso 1 1 calc R U . . .
H10C H -0.005543 0.693313 0.626580 0.149 Uiso 1 1 calc R U . . .
C11 C 0.2153(3) 0.7707(3) 0.5445(2) 0.0530(8) Uani 1 1 d . U . . .
C12 C 0.1823(3) 0.7665(3) 0.5693(2) 0.0584(8) Uani 1 1 d . U . . .
C13 C 0.1527(3) 0.8072(3) 0.5790(2) 0.0700(10) Uani 1 1 d . U . . .
H13 H 0.130977 0.801950 0.595916 0.084 Uiso 1 1 calc R U . . .
C14 C 0.1528(4) 0.8546(3) 0.5658(2) 0.0778(10) Uani 1 1 d . U . . .
C15 C 0.1873(3) 0.8608(3) 0.5424(2) 0.0687(10) Uani 1 1 d . U . . .
H15 H 0.190992 0.893440 0.533523 0.082 Uiso 1 1 calc R U . . .
C16 C 0.2170(3) 0.8208(3) 0.5313(2) 0.0559(8) Uani 1 1 d . U . . .
C17 C 0.1177(4) 0.8983(4) 0.5749(3) 0.0908(13) Uani 1 1 d . U . . .
C18 C 0.0857(4) 0.8865(4) 0.5991(3) 0.102(2) Uani 1 1 d . U . . .
H18A H 0.064038 0.915635 0.603623 0.153 Uiso 1 1 calc R U . . .
H18B H 0.106205 0.878170 0.616962 0.153 Uiso 1 1 calc R U . . .
H18C H 0.064591 0.857282 0.593722 0.153 Uiso 1 1 calc R U . . .
C19 C 0.1477(4) 0.9451(4) 0.5761(3) 0.101(2) Uani 1 1 d . U . . .
H19A H 0.126919 0.972517 0.584460 0.151 Uiso 1 1 calc R U . . .
H19B H 0.158725 0.954192 0.555594 0.151 Uiso 1 1 calc R U . . .
H19C H 0.177442 0.939813 0.588995 0.151 Uiso 1 1 calc R U . . .
C20 C 0.0804(5) 0.9132(5) 0.5472(3) 0.108(2) Uani 1 1 d . U . . .
H20A H 0.058340 0.941180 0.553441 0.161 Uiso 1 1 calc R U . . .
H20B H 0.059611 0.883758 0.541777 0.161 Uiso 1 1 calc R U . . .
H20C H 0.100655 0.923581 0.529686 0.161 Uiso 1 1 calc R U . . .
C21 C 0.3941(3) 0.4787(3) 0.73211(14) 0.1125(13) Uani 1 1 d G U . . .
C22 C 0.3873(3) 0.4310(3) 0.74479(16) 0.1144(11) Uani 1 1 d G U . . .
C23 C 0.3578(4) 0.4253(3) 0.77066(17) 0.1218(14) Uani 1 1 d G U . . .
H23 H 0.353209 0.392708 0.779330 0.146 Uiso 1 1 calc R U . . .
C24 C 0.3351(3) 0.4674(3) 0.78385(15) 0.1286(14) Uani 1 1 d G U . . .
C25 C 0.3419(4) 0.5152(3) 0.77117(17) 0.1237(15) Uani 1 1 d G U . . .
H25 H 0.326362 0.543966 0.780189 0.148 Uiso 1 1 calc R U . . .
C26 C 0.3714(4) 0.5208(3) 0.74530(17) 0.1175(14) Uani 1 1 d G U . . .
C27 C 0.3042(4) 0.4662(4) 0.8139(3) 0.1393(16) Uani 1 1 d D U . . .
C28 C 0.3002(5) 0.4156(5) 0.8250(3) 0.149(3) Uani 1 1 d D U . . .
H28A H 0.282899 0.415840 0.844659 0.223 Uiso 1 1 calc R U . . .
H28B H 0.334226 0.401197 0.827431 0.223 Uiso 1 1 calc R U . . .
H28C H 0.280831 0.395030 0.810624 0.223 Uiso 1 1 calc R U . . .
C29 C 0.3291(5) 0.4977(5) 0.8356(3) 0.151(3) Uani 1 1 d D U . . .
H29A H 0.331550 0.532335 0.827633 0.226 Uiso 1 1 calc R U . . .
H29B H 0.309600 0.497958 0.854471 0.226 Uiso 1 1 calc R U . . .
H29C H 0.363177 0.484519 0.839484 0.226 Uiso 1 1 calc R U . . .
C30 C 0.2552(5) 0.4860(5) 0.8069(3) 0.150(3) Uani 1 1 d D U . . .
H30A H 0.237937 0.495574 0.825729 0.226 Uiso 1 1 calc R U . . .
H30B H 0.235281 0.460066 0.796374 0.226 Uiso 1 1 calc R U . . .
H30C H 0.258752 0.515850 0.793901 0.226 Uiso 1 1 calc R U . . .
C31 C 0.2832(3) 0.5003(3) 0.57039(16) 0.0440(8) Uani 1 1 d . U . . .
C32 C 0.3131(3) 0.5067(3) 0.59652(16) 0.0449(9) Uani 1 1 d . U . . .
H32 H 0.317180 0.539357 0.605202 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3369(3) 0.4646(3) 0.60965(16) 0.0456(8) Uani 1 1 d . U . . .
C34 C 0.3319(3) 0.4172(3) 0.59620(16) 0.0440(9) Uani 1 1 d . U . . .
H34 H 0.348818 0.388870 0.604783 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3027(3) 0.4110(3) 0.57038(16) 0.0436(8) Uani 1 1 d . U . . .
C36 C 0.2790(3) 0.4522(2) 0.55746(17) 0.0436(9) Uani 1 1 d . U . . .
H36 H 0.259625 0.447867 0.539522 0.052 Uiso 1 1 calc R U . . .
C37 C 0.2595(3) 0.5449(3) 0.55578(17) 0.0445(8) Uani 1 1 d . U . . .
C38 C 0.3714(3) 0.4728(3) 0.63677(17) 0.0481(8) Uani 1 1 d . U . . .
C39 C 0.2986(3) 0.3601(3) 0.55578(17) 0.0433(8) Uani 1 1 d . U . . .


_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 O16 2.037(5) 4_565 ?
Fe1 O13 2.042(5) . ?
Fe1 O4 2.098(5) . ?
Fe1 O3 2.141(5) . ?
Fe1 O6 2.144(5) . ?
Fe1 Cl2 2.5322(15) 11_566 ?
Fe2 O12 2.041(5) 10_556 ?
Fe2 O12 2.041(5) . ?
Fe2 O1 2.090(6) . ?
Fe2 O3 2.144(5) . ?
Fe2 O3 2.144(5) 10_556 ?
Fe2 Cl2 2.513(3) 11_566 ?
Fe3 O15 2.034(5) . ?
Fe3 O14 2.053(5) 3_655 ?
Fe3 O9 2.085(7) . ?
Fe3 O11 2.125(7) 3_655 ?
Fe3 O11 2.151(8) . ?
Fe3 Cl1 2.523(2) . ?
Fe4 O17 2.041(5) . ?
Fe4 O17 2.041(5) 10_556 ?
Fe4 O7 2.093(6) 3_655 ?
Fe4 O6 2.149(5) 12_656 ?
Fe4 O6 2.149(5) 3_655 ?
Fe4 Cl2 2.522(3) . ?
S1 O2 1.416(7) . ?
S1 O1 1.445(7) . ?
S1 C2 1.747(8) 10_556 ?
S1 C2 1.747(8) . ?
S2 O5 1.435(5) . ?
S2 O4 1.457(5) . ?
S2 C6 1.766(8) . ?
S2 C12 1.767(8) . ?
S3 O8 1.420(7) . ?
S3 O7 1.444(7) . ?
S3 C16 1.744(8) 10_556 ?
S3 C16 1.744(8) . ?
S4 O10 1.417(8) . ?
S4 O9 1.450(7) . ?
S4 C26 1.755(18) 3_655 ?
S4 C22 1.759(7) . ?
O3 C1 1.318(8) . ?
O6 C11 1.298(8) . ?
O11 C21 1.391(8) . ?
O12 C37 1.259(8) . ?
O13 C37 1.263(8) . ?
O14 C38 1.231(8) . ?
O15 C38 1.250(9) . ?
O16 C39 1.285(8) . ?
O17 C39 1.253(8) . ?
C1 C6 1.411(11) . ?
C1 C2 1.430(10) . ?
C2 C3 1.401(10) . ?
C3 C4 1.385(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(12) . ?
C4 C7 1.515(12) . ?
C5 C6 1.394(10) . ?
C5 H5 0.9500 . ?
C7 C8 1.402(15) . ?
C7 C9 1.437(15) . ?
C7 C10 1.571(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.400(11) . ?
C11 C16 1.446(10) . ?
C12 C13 1.397(11) . ?
C13 C14 1.380(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(13) . ?
C14 C17 1.531(13) . ?
C15 C16 1.403(11) . ?
C15 H15 0.9500 . ?
C17 C18 1.396(15) . ?
C17 C19 1.468(15) . ?
C17 C20 1.616(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 C27 1.556(14) . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C27 C28 1.427(9) . ?
C27 C30 1.427(9) . ?
C27 C29 1.428(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.396(10) . ?
C31 C32 1.407(10) . ?
C31 C37 1.481(10) . ?
C32 C33 1.399(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(10) . ?
C33 C38 1.521(11) . ?
C34 C35 1.387(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(10) . ?
C35 C39 1.493(10) . ?
C36 H36 0.9500 . ?

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
O16 Fe1 O13 86.75(19) 4_565 . ?
O16 Fe1 O4 90.07(19) 4_565 . ?
O13 Fe1 O4 90.65(19) . . ?
O16 Fe1 O3 178.5(2) 4_565 . ?
O13 Fe1 O3 92.47(19) . . ?
O4 Fe1 O3 88.71(19) . . ?
O16 Fe1 O6 93.01(18) 4_565 . ?
O13 Fe1 O6 179.1(2) . . ?
O4 Fe1 O6 88.44(19) . . ?
O3 Fe1 O6 87.75(18) . . ?
O16 Fe1 Cl2 92.79(14) 4_565 11_566 ?
O13 Fe1 Cl2 92.43(14) . 11_566 ?
O4 Fe1 Cl2 175.91(16) . 11_566 ?
O3 Fe1 Cl2 88.48(15) . 11_566 ?
O6 Fe1 Cl2 88.49(14) . 11_566 ?
O12 Fe2 O12 87.3(3) 10_556 . ?
O12 Fe2 O1 90.43(18) 10_556 . ?
O12 Fe2 O1 90.43(18) . . ?
O12 Fe2 O3 178.57(19) 10_556 . ?
O12 Fe2 O3 92.45(19) . . ?
O1 Fe2 O3 88.16(18) . . ?
O12 Fe2 O3 92.45(19) 10_556 10_556 ?
O12 Fe2 O3 178.57(19) . 10_556 ?
O1 Fe2 O3 88.16(18) . 10_556 ?
O3 Fe2 O3 87.7(3) . 10_556 ?
O12 Fe2 Cl2 92.50(14) 10_556 11_566 ?
O12 Fe2 Cl2 92.50(14) . 11_566 ?
O1 Fe2 Cl2 175.95(19) . 11_566 ?
O3 Fe2 Cl2 88.92(13) . 11_566 ?
O3 Fe2 Cl2 88.92(13) 10_556 11_566 ?
O15 Fe3 O14 87.8(2) . 3_655 ?
O15 Fe3 O9 90.2(3) . . ?
O14 Fe3 O9 91.5(3) 3_655 . ?
O15 Fe3 O11 179.2(3) . 3_655 ?
O14 Fe3 O11 92.4(3) 3_655 3_655 ?
O9 Fe3 O11 89.0(3) . 3_655 ?
O15 Fe3 O11 92.6(3) . . ?
O14 Fe3 O11 179.5(3) 3_655 . ?
O9 Fe3 O11 88.2(3) . . ?
O11 Fe3 O11 87.3(4) 3_655 . ?
O15 Fe3 Cl1 92.08(15) . . ?
O14 Fe3 Cl1 92.21(15) 3_655 . ?
O9 Fe3 Cl1 175.7(2) . . ?
O11 Fe3 Cl1 88.7(2) 3_655 . ?
O11 Fe3 Cl1 88.1(2) . . ?
O17 Fe4 O17 87.5(3) . 10_556 ?
O17 Fe4 O7 92.29(18) . 3_655 ?
O17 Fe4 O7 92.29(18) 10_556 3_655 ?
O17 Fe4 O6 179.8(2) . 12_656 ?
O17 Fe4 O6 92.39(18) 10_556 12_656 ?
O7 Fe4 O6 87.56(17) 3_655 12_656 ?
O17 Fe4 O6 92.39(18) . 3_655 ?
O17 Fe4 O6 179.8(2) 10_556 3_655 ?
O7 Fe4 O6 87.56(17) 3_655 3_655 ?
O6 Fe4 O6 87.7(3) 12_656 3_655 ?
O17 Fe4 Cl2 91.50(14) . . ?
O17 Fe4 Cl2 91.50(14) 10_556 . ?
O7 Fe4 Cl2 174.75(18) 3_655 . ?
O6 Fe4 Cl2 88.66(13) 12_656 . ?
O6 Fe4 Cl2 88.66(13) 3_655 . ?
Fe3 Cl1 Fe3 125.23(15) . 2_665 ?
Fe3 Cl1 Fe3 77.79(6) . 3_655 ?
Fe3 Cl1 Fe3 77.79(6) 2_665 3_655 ?
Fe3 Cl1 Fe3 77.78(6) . 4_565 ?
Fe3 Cl1 Fe3 77.79(6) 2_665 4_565 ?
Fe3 Cl1 Fe3 125.23(15) 3_655 4_565 ?
Fe2 Cl2 Fe4 125.30(10) 3_655 . ?
Fe2 Cl2 Fe1 77.72(6) 3_655 12_656 ?
Fe4 Cl2 Fe1 77.85(6) . 12_656 ?
Fe2 Cl2 Fe1 77.72(6) 3_655 3_655 ?
Fe4 Cl2 Fe1 77.85(6) . 3_655 ?
Fe1 Cl2 Fe1 125.17(10) 12_656 3_655 ?
O2 S1 O1 115.2(4) . . ?
O2 S1 C2 107.7(3) . 10_556 ?
O1 S1 C2 109.6(3) . 10_556 ?
O2 S1 C2 107.7(3) . . ?
O1 S1 C2 109.6(3) . . ?
C2 S1 C2 106.6(5) 10_556 . ?
O5 S2 O4 115.9(3) . . ?
O5 S2 C6 107.2(3) . . ?
O4 S2 C6 109.9(3) . . ?
O5 S2 C12 107.6(3) . . ?
O4 S2 C12 110.0(3) . . ?
C6 S2 C12 105.6(4) . . ?
O8 S3 O7 115.5(4) . . ?
O8 S3 C16 107.9(3) . 10_556 ?
O7 S3 C16 110.2(3) . 10_556 ?
O8 S3 C16 107.9(3) . . ?
O7 S3 C16 110.2(3) . . ?
C16 S3 C16 104.6(6) 10_556 . ?
O10 S4 O9 116.4(6) . . ?
O10 S4 C26 107.2(6) . 3_655 ?
O9 S4 C26 108.4(8) . 3_655 ?
O10 S4 C22 106.0(5) . . ?
O9 S4 C22 108.3(5) . . ?
C26 S4 C22 110.5(10) 3_655 . ?
S1 O1 Fe2 120.6(4) . . ?
C1 O3 Fe1 131.1(5) . . ?
C1 O3 Fe2 131.5(4) . . ?
Fe1 O3 Fe2 95.26(18) . . ?
S2 O4 Fe1 119.5(3) . . ?
C11 O6 Fe1 130.6(5) . . ?
C11 O6 Fe4 132.6(5) . 11_566 ?
Fe1 O6 Fe4 95.42(17) . 11_566 ?
S3 O7 Fe4 121.0(4) . 11_566 ?
S4 O9 Fe3 120.5(5) . . ?
C21 O11 Fe3 130.7(6) . 4_565 ?
C21 O11 Fe3 131.1(6) . . ?
Fe3 O11 Fe3 95.6(2) 4_565 . ?
C37 O12 Fe2 130.0(4) . . ?
C37 O13 Fe1 129.7(5) . . ?
C38 O14 Fe3 129.4(5) . 4_565 ?
C38 O15 Fe3 129.6(5) . . ?
C39 O16 Fe1 128.6(5) . 3_655 ?
C39 O17 Fe4 131.1(4) . . ?
O3 C1 C6 123.2(7) . . ?
O3 C1 C2 121.8(7) . . ?
C6 C1 C2 115.0(6) . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 S1 114.5(6) . . ?
C1 C2 S1 125.2(6) . . ?
C4 C3 C2 123.4(8) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 116.7(8) . . ?
C5 C4 C7 122.2(8) . . ?
C3 C4 C7 121.2(8) . . ?
C4 C5 C6 121.6(8) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 122.9(7) . . ?
C5 C6 S2 113.0(6) . . ?
C1 C6 S2 124.1(5) . . ?
C8 C7 C9 105.3(10) . . ?
C8 C7 C4 109.2(9) . . ?
C9 C7 C4 114.2(10) . . ?
C8 C7 C10 107.1(10) . . ?
C9 C7 C10 108.9(9) . . ?
C4 C7 C10 111.7(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 C12 124.3(7) . . ?
O6 C11 C16 121.6(7) . . ?
C12 C11 C16 114.1(6) . . ?
C13 C12 C11 121.8(8) . . ?
C13 C12 S2 113.8(6) . . ?
C11 C12 S2 124.4(6) . . ?
C14 C13 C12 124.4(9) . . ?
C14 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C13 C14 C15 115.1(8) . . ?
C13 C14 C17 124.7(9) . . ?
C15 C14 C17 120.2(9) . . ?
C14 C15 C16 122.5(8) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 121.9(7) . . ?
C15 C16 S3 113.2(6) . . ?
C11 C16 S3 124.9(6) . . ?
C18 C17 C19 119.0(11) . . ?
C18 C17 C14 113.4(9) . . ?
C19 C17 C14 108.4(9) . . ?
C18 C17 C20 105.4(10) . . ?
C19 C17 C20 98.7(9) . . ?
C14 C17 C20 110.6(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 O11 120.1(6) . . ?
C26 C21 O11 119.9(6) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 S4 113.3(4) . . ?
C21 C22 S4 126.6(4) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C27 115.4(6) . . ?
C23 C24 C27 124.5(6) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 S4 112.5(4) . 4_565 ?
C21 C26 S4 127.5(4) . 4_565 ?
C28 C27 C30 110.4(6) . . ?
C28 C27 C29 110.3(6) . . ?
C30 C27 C29 110.4(6) . . ?
C28 C27 C24 110.6(10) . . ?
C30 C27 C24 106.5(10) . . ?
C29 C27 C24 108.5(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 119.2(7) . . ?
C36 C31 C37 120.7(7) . . ?
C32 C31 C37 120.0(6) . . ?
C33 C32 C31 119.7(7) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 119.6(7) . . ?
C34 C33 C38 121.3(7) . . ?
C32 C33 C38 118.8(6) . . ?
C35 C34 C33 120.7(7) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 C39 120.0(7) . . ?
C34 C35 C39 120.1(6) . . ?
C35 C36 C31 120.9(7) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
O12 C37 O13 125.2(6) . . ?
O12 C37 C31 117.2(6) . . ?
O13 C37 C31 117.6(6) . . ?
O14 C38 O15 126.7(7) . . ?
O14 C38 C33 117.4(7) . . ?
O15 C38 C33 115.9(6) . . ?
O17 C39 O16 125.1(6) . . ?
O17 C39 C35 118.1(6) . . ?
O16 C39 C35 116.8(6) . . ?

_refine_diff_density_max         1.223
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_eric370
_database_code_depnum_ccdc_archive 'CCDC 1993714'
loop_
_audit_author_name
_audit_author_address
'Meaghan Deegan'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:34:44 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C312 H288 Cl6 Fe24 O72 S24, 4(C3 H7 N1 O1)'
_chemical_formula_sum            'C324 H316 Cl6 Fe24 N4 O76 S24'
_chemical_formula_weight         7804.33
_chemical_melting_point          ?
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'
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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   25.8237(8)
_cell_length_b                   25.8237(8)
_cell_length_c                   43.8967(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29273(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      74.41
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.477
_shelx_estimated_absorpt_T_min   0.367
_exptl_absorpt_coefficient_mu    6.025
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.5809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.7705.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8012
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            91765
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.052
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_temperature      160.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10735
_reflns_number_total             14074
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         14074
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1330P)²+12.8910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.1995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C23 \\sim C26 \\sim C29 \\sim C27 \\sim C28: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
O10 \\sim C42 \\sim N1 \\sim C40 \\sim C41: within 1.7A with sigma of 0.002 and
sigma for terminal atoms of 0.004
C13 \\sim C16 \\sim C18 \\sim C19 \\sim C17: within 1.7A with sigma of 0.002
and sigma for terminal atoms of 0.004
C33 \\sim C36 \\sim C39 \\sim C38 \\sim C37: within 1.7A with sigma of 0.002
and sigma for terminal atoms of 0.004
3. Rigid body (RIGU) restrains
 C23, C26, C29, C27, C28
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 O10, C42, N1, C40, C41
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 C13, C16, C18, C17, C19
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 C33, C36, C38, C39, C37
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H40A(0.5) H40B(0.5) H40C(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C12(H12), C14(H14), C22(H22), C24(H24), C32(H32),
 C34(H34), C42(H42)
5.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20435(3) 0.40565(3) 0.500000 0.02175(19) Uani 1 2 d S T P . .
Fe2 Fe 0.25433(3) 0.69858(3) 0.500000 0.02364(19) Uani 1 2 d S T P . .
Fe3 Fe 0.33091(2) 0.74799(2) 0.55301(2) 0.02264(15) Uani 1 1 d . . . . .
Fe4 Fe 0.42456(2) 0.45105(2) 0.67684(2) 0.02518(16) Uani 1 1 d . . . . .
Cl1 Cl 0.29372(4) 0.35751(5) 0.500000 0.0247(3) Uani 1 2 d S T P . .
Cl2 Cl 0.500000 0.500000 0.64777(4) 0.0267(4) Uani 1 4 d S T P . .
S1 S 0.58112(4) 0.37278(4) 0.72410(2) 0.0339(2) Uani 1 1 d . . . . .
S2 S 0.16020(5) 0.73652(5) 0.500000 0.0296(3) Uani 1 2 d S T P . .
S3 S 0.28823(4) 0.81693(3) 0.58861(2) 0.0280(2) Uani 1 1 d . . . . .
S4 S 0.41681(4) 0.89471(5) 0.500000 0.0226(3) Uani 1 2 d S T P . .
O1 O 0.22906(10) 0.45586(10) 0.53283(6) 0.0304(6) Uani 1 1 d . . . . .
O2 O 0.26200(10) 0.40540(10) 0.56984(6) 0.0299(6) Uani 1 1 d . . . . .
O3 O 0.25971(10) 0.64199(10) 0.53322(6) 0.0285(6) Uani 1 1 d . . . . .
O4 O 0.31133(10) 0.67656(10) 0.56940(6) 0.0308(6) Uani 1 1 d . . . . .
O5 O 0.38765(11) 0.56763(10) 0.64815(6) 0.0311(6) Uani 1 1 d . . . . .
O6 O 0.37053(11) 0.48213(10) 0.64841(6) 0.0316(6) Uani 1 1 d . . . . .
O7 O 0.25871(9) 0.75370(10) 0.53368(6) 0.0286(6) Uani 1 1 d . . . . .
O8 O 0.35223(10) 0.81576(9) 0.53252(6) 0.0262(5) Uani 1 1 d . . . . .
O9 O 0.48297(10) 0.42359(11) 0.70310(6) 0.0317(6) Uani 1 1 d . . . . .
C1 C 0.25358(14) 0.44813(14) 0.55710(9) 0.0263(8) Uani 1 1 d . . . . .
C2 C 0.27611(14) 0.49586(14) 0.57234(9) 0.0270(8) Uani 1 1 d . . . . .
C3 C 0.26888(15) 0.54396(14) 0.55938(9) 0.0285(8) Uani 1 1 d . . . . .
H3 H 0.247977 0.547377 0.541685 0.034 Uiso 1 1 calc R . . . .
C4 C 0.29230(15) 0.58796(14) 0.57224(9) 0.0279(8) Uani 1 1 d . . . . .
C5 C 0.28700(14) 0.63962(14) 0.55712(8) 0.0248(8) Uani 1 1 d . . . . .
C6 C 0.32250(15) 0.58205(14) 0.59815(8) 0.0270(8) Uani 1 1 d . . . . .
H6 H 0.338423 0.611577 0.607028 0.032 Uiso 1 1 calc R . . . .
C7 C 0.32988(14) 0.53371(15) 0.61133(9) 0.0279(8) Uani 1 1 d . . . . .
C8 C 0.30644(15) 0.49040(15) 0.59850(9) 0.0282(8) Uani 1 1 d . . . . .
H8 H 0.311038 0.457248 0.607487 0.034 Uiso 1 1 calc R . . . .
C9 C 0.36541(15) 0.52740(15) 0.63824(9) 0.0293(8) Uani 1 1 d . . . . .
C10 C 0.22098(14) 0.78143(14) 0.54483(9) 0.0264(8) Uani 1 1 d . . . . .
C11 C 0.17042(14) 0.77859(14) 0.53185(10) 0.0298(8) Uani 1 1 d . . . . .
C12 C 0.13016(15) 0.80834(16) 0.54323(11) 0.0371(10) Uani 1 1 d . . . . .
H12 H 0.096985 0.806007 0.533975 0.045 Uiso 1 1 calc R . . . .
C13 C 0.13707(18) 0.8415(2) 0.56782(13) 0.0525(10) Uani 1 1 d . U . . .
C14 C 0.18556(16) 0.84384(16) 0.58133(10) 0.0370(10) Uani 1 1 d . . . . .
H14 H 0.190931 0.865537 0.598519 0.044 Uiso 1 1 calc R . . . .
C15 C 0.22704(14) 0.81412(14) 0.56968(9) 0.0287(8) Uani 1 1 d . . . . .
C16 C 0.0907(2) 0.8731(2) 0.57994(14) 0.0603(9) Uani 1 1 d . U . . .
C17 C 0.0764(2) 0.9138(2) 0.55691(15) 0.0704(13) Uani 1 1 d . U . . .
H17A H 0.106658 0.935602 0.552686 0.106 Uiso 1 1 calc GR . . . .
H17B H 0.048331 0.935291 0.565003 0.106 Uiso 1 1 calc GR . . . .
H17C H 0.065000 0.897072 0.538032 0.106 Uiso 1 1 calc GR . . . .
C18 C 0.1046(2) 0.9034(3) 0.60880(15) 0.0767(14) Uani 1 1 d . U . . .
H18A H 0.108194 0.879302 0.625942 0.115 Uiso 1 1 calc GR . . . .
H18B H 0.077182 0.928443 0.613272 0.115 Uiso 1 1 calc GR . . . .
H18C H 0.137412 0.921707 0.605661 0.115 Uiso 1 1 calc GR . . . .
C19 C 0.0443(2) 0.8388(3) 0.58446(16) 0.0715(14) Uani 1 1 d . U . . .
H19A H 0.036334 0.820893 0.565354 0.107 Uiso 1 1 calc GR . . . .
H19B H 0.014600 0.859941 0.590612 0.107 Uiso 1 1 calc GR . . . .
H19C H 0.051836 0.813261 0.600365 0.107 Uiso 1 1 calc GR . . . .
C20 C 0.34938(14) 0.86167(13) 0.54475(9) 0.0251(8) Uani 1 1 d . . . . .
C21 C 0.32025(15) 0.87091(14) 0.57136(9) 0.0302(8) Uani 1 1 d . . . . .
C22 C 0.31811(19) 0.92016(16) 0.58439(11) 0.0457(12) Uani 1 1 d . . . . .
H22 H 0.297593 0.925125 0.602117 0.055 Uiso 1 1 calc R . . . .
C23 C 0.3447(3) 0.96207(19) 0.57248(16) 0.0916(16) Uani 1 1 d . U . . .
C24 C 0.37414(18) 0.95310(16) 0.54620(11) 0.0432(11) Uani 1 1 d . . . . .
H24 H 0.393359 0.980781 0.537523 0.052 Uiso 1 1 calc R . . . .
C25 C 0.37582(14) 0.90443(14) 0.53249(9) 0.0275(8) Uani 1 1 d . . . . .
C26 C 0.3447(3) 1.0146(2) 0.58755(18) 0.0983(15) Uani 1 1 d . U . . .
C27 C 0.3283(3) 1.0565(2) 0.56511(19) 0.1115(19) Uani 1 1 d . U . . .
H27A H 0.350806 1.055223 0.547129 0.167 Uiso 1 1 calc GR . . . .
H27B H 0.331303 1.090499 0.574820 0.167 Uiso 1 1 calc GR . . . .
H27C H 0.292351 1.050586 0.558923 0.167 Uiso 1 1 calc GR . . . .
C28 C 0.4040(3) 1.0250(2) 0.59865(19) 0.1113(19) Uani 1 1 d . U . . .
H28A H 0.412504 1.001554 0.615465 0.167 Uiso 1 1 calc GR . . . .
H28B H 0.407444 1.060970 0.605541 0.167 Uiso 1 1 calc GR . . . .
H28C H 0.427783 1.018843 0.581629 0.167 Uiso 1 1 calc GR . . . .
C29 C 0.3103(3) 1.0169(2) 0.61569(18) 0.108(2) Uani 1 1 d . U . . .
H29A H 0.274506 1.008867 0.609928 0.162 Uiso 1 1 calc GR . . . .
H29B H 0.311771 1.051717 0.624524 0.162 Uiso 1 1 calc GR . . . .
H29C H 0.322399 0.991576 0.630708 0.162 Uiso 1 1 calc GR . . . .
C30 C 0.47660(16) 0.39485(16) 0.72796(8) 0.0312(9) Uani 1 1 d . . . . .
C31 C 0.42764(17) 0.38857(16) 0.74148(9) 0.0350(9) Uani 1 1 d . . . . .
C32 C 0.42148(19) 0.35753(18) 0.76709(10) 0.0425(11) Uani 1 1 d . . . . .
H32 H 0.387867 0.353519 0.775566 0.051 Uiso 1 1 calc R . . . .
C33 C 0.4623(3) 0.3326(2) 0.78049(12) 0.0680(12) Uani 1 1 d . U . . .
C34 C 0.5115(2) 0.33877(18) 0.76707(10) 0.0439(11) Uani 1 1 d . . . . .
H34 H 0.540377 0.321607 0.775847 0.053 Uiso 1 1 calc R . . . .
C35 C 0.51871(17) 0.36877(16) 0.74179(9) 0.0343(9) Uani 1 1 d . . . . .
C36 C 0.4557(3) 0.2972(3) 0.80883(14) 0.0772(11) Uani 1 1 d . U . . .
C37 C 0.4883(3) 0.3167(3) 0.83454(15) 0.0906(16) Uani 1 1 d . U . . .
H37A H 0.475747 0.350741 0.840997 0.136 Uiso 1 1 calc GR . . . .
H37B H 0.524384 0.319579 0.827793 0.136 Uiso 1 1 calc GR . . . .
H37C H 0.486238 0.292423 0.851673 0.136 Uiso 1 1 calc GR . . . .
C38 C 0.4725(3) 0.2405(3) 0.79958(17) 0.0961(17) Uani 1 1 d . U . . .
H38A H 0.448594 0.226999 0.784150 0.144 Uiso 1 1 calc GR . . . .
H38B H 0.471614 0.218060 0.817587 0.144 Uiso 1 1 calc GR . . . .
H38C H 0.507703 0.241171 0.791252 0.144 Uiso 1 1 calc GR . . . .
C39 C 0.4002(3) 0.2959(3) 0.82064(15) 0.0876(16) Uani 1 1 d . U . . .
H39A H 0.391090 0.329938 0.828916 0.131 Uiso 1 1 calc GR . . . .
H39B H 0.397293 0.269719 0.836713 0.131 Uiso 1 1 calc GR . . . .
H39C H 0.376683 0.287209 0.803907 0.131 Uiso 1 1 calc GR . . . .
O10 O 0.1691(3) 1.0254(2) 0.500000 0.0865(16) Uani 1 2 d S TU P . .
N1 N 0.2176(3) 0.9517(3) 0.500000 0.0753(14) Uani 1 2 d S TU P . .
C40 C 0.2261(4) 0.8967(3) 0.500000 0.0778(18) Uani 1 2 d S TU P B .
H40A H 0.195666 0.879214 0.508523 0.117 Uiso 0.5 1 calc GR . . A -1
H40B H 0.256569 0.888585 0.512406 0.117 Uiso 0.5 1 calc GR . . A -1
H40C H 0.231767 0.884769 0.479071 0.117 Uiso 0.5 1 calc GR . . A -1
C41 C 0.2598(5) 0.9802(5) 0.5133(3) 0.082(2) Uani 0.5 1 d . U . B -1
H41A H 0.292611 0.963586 0.507823 0.123 Uiso 0.5 1 calc GR . . B -1
H41B H 0.255989 0.980599 0.535477 0.123 Uiso 0.5 1 calc GR . . B -1
H41C H 0.259452 1.015795 0.505540 0.123 Uiso 0.5 1 calc GR . . B -1
C42 C 0.1737(4) 0.9800(3) 0.500000 0.0788(14) Uani 1 2 d S TU P B .
H42 H 0.142350 0.960738 0.500000 0.095 Uiso 1 2 calc RS T P . .


_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 Cl1 2.6214(14) . ?
Fe1 S4 2.5741(14) 3_655 ?
Fe1 O1 2.041(3) . ?
Fe1 O1 2.041(3) 10_556 ?
Fe1 O8 2.052(3) 12_656 ?
Fe1 O8 2.052(3) 3_655 ?
Fe2 Cl1 2.6719(14) 11_566 ?
Fe2 S2 2.6209(15) . ?
Fe2 O3 2.069(3) . ?
Fe2 O3 2.069(3) 10_556 ?
Fe2 O7 2.055(3) . ?
Fe2 O7 2.055(3) 10_556 ?
Fe3 Cl1 2.6546(8) 11_566 ?
Fe3 S3 2.6128(11) . ?
Fe3 O2 2.077(3) 4_565 ?
Fe3 O4 2.044(3) . ?
Fe3 O7 2.054(3) . ?
Fe3 O8 2.043(3) . ?
Fe4 Cl2 2.6498(10) . ?
Fe4 S1 2.6040(11) 4_565 ?
Fe4 O5 2.076(3) 3_655 ?
Fe4 O6 2.037(3) . ?
Fe4 O9 2.057(3) 4_565 ?
Fe4 O9 2.026(3) . ?
S1 C31 1.789(4) 3_655 ?
S1 C35 1.792(5) . ?
S2 C11 1.790(4) 10_556 ?
S2 C11 1.790(4) . ?
S3 C15 1.787(4) . ?
S3 C21 1.789(4) . ?
S4 C25 1.794(4) 10_556 ?
S4 C25 1.794(4) . ?
O1 C1 1.256(5) . ?
O2 C1 1.256(4) . ?
O3 C5 1.265(4) . ?
O4 C5 1.263(4) . ?
O5 C9 1.264(5) . ?
O6 C9 1.258(4) . ?
O7 C10 1.304(4) . ?
O8 C20 1.304(4) . ?
O9 C30 1.330(4) . ?
C1 C2 1.518(5) . ?
C2 C3 1.379(5) . ?
C2 C8 1.397(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(5) . ?
C4 C5 1.497(5) . ?
C4 C6 1.387(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(5) . ?
C7 C8 1.391(5) . ?
C7 C9 1.505(5) . ?
C8 H8 0.9500 . ?
C10 C11 1.427(5) . ?
C10 C15 1.388(5) . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(7) . ?
C13 C14 1.387(6) . ?
C13 C16 1.543(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.413(5) . ?
C16 C17 1.505(8) . ?
C16 C18 1.532(8) . ?
C16 C19 1.502(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.410(5) . ?
C20 C25 1.405(5) . ?
C21 C22 1.396(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(6) . ?
C23 C24 1.400(6) . ?
C23 C26 1.510(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(5) . ?
C26 C27 1.522(12) . ?
C26 C28 1.629(12) . ?
C26 C29 1.524(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.406(6) . ?
C30 C35 1.416(6) . ?
C31 C32 1.390(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(7) . ?
C33 C34 1.409(7) . ?
C33 C36 1.553(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(6) . ?
C36 C37 1.496(10) . ?
C36 C38 1.581(10) . ?
C36 C39 1.523(9) . ?
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 . ?
O10 C42 1.178(9) . ?
N1 C40 1.438(10) . ?
N1 C41 1.437(13) 10_556 ?
N1 C41 1.437(13) . ?
N1 C42 1.348(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?

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
S4 Fe1 Cl1 158.12(5) 3_655 . ?
O1 Fe1 Cl1 91.49(8) 10_556 . ?
O1 Fe1 Cl1 91.49(8) . . ?
O1 Fe1 S4 103.86(8) 10_556 3_655 ?
O1 Fe1 S4 103.86(8) . 3_655 ?
O1 Fe1 O1 89.83(15) . 10_556 ?
O1 Fe1 O8 90.86(10) . 3_655 ?
O1 Fe1 O8 90.86(10) 10_556 12_656 ?
O1 Fe1 O8 175.94(11) 10_556 3_655 ?
O1 Fe1 O8 175.94(11) . 12_656 ?
O8 Fe1 Cl1 84.50(7) 12_656 . ?
O8 Fe1 Cl1 84.50(7) 3_655 . ?
O8 Fe1 S4 79.85(7) 3_655 3_655 ?
O8 Fe1 S4 79.85(7) 12_656 3_655 ?
O8 Fe1 O8 88.18(14) 12_656 3_655 ?
S2 Fe2 Cl1 153.78(5) . 11_566 ?
O3 Fe2 Cl1 89.18(8) 10_556 11_566 ?
O3 Fe2 Cl1 89.18(8) . 11_566 ?
O3 Fe2 S2 109.04(8) . . ?
O3 Fe2 S2 109.04(8) 10_556 . ?
O3 Fe2 O3 89.63(14) . 10_556 ?
O7 Fe2 Cl1 83.89(7) . 11_566 ?
O7 Fe2 Cl1 83.89(7) 10_556 11_566 ?
O7 Fe2 S2 78.00(7) . . ?
O7 Fe2 S2 78.00(7) 10_556 . ?
O7 Fe2 O3 172.91(11) . 10_556 ?
O7 Fe2 O3 88.77(10) 10_556 10_556 ?
O7 Fe2 O3 88.77(10) . . ?
O7 Fe2 O3 172.91(11) 10_556 . ?
O7 Fe2 O7 91.98(15) 10_556 . ?
S3 Fe3 Cl1 155.50(4) . 11_566 ?
O2 Fe3 Cl1 91.24(8) 4_565 11_566 ?
O2 Fe3 S3 105.23(8) 4_565 . ?
O4 Fe3 Cl1 90.37(8) . 11_566 ?
O4 Fe3 S3 107.46(8) . . ?
O4 Fe3 O2 89.53(10) . 4_565 ?
O4 Fe3 O7 89.18(11) . . ?
O4 Fe3 O8 174.16(11) . . ?
O7 Fe3 Cl1 84.37(8) . 11_566 ?
O7 Fe3 S3 79.36(8) . . ?
O7 Fe3 O2 175.41(11) . 4_565 ?
O8 Fe3 Cl1 83.80(7) . 11_566 ?
O8 Fe3 S3 78.08(7) . . ?
O8 Fe3 O2 90.76(10) . 4_565 ?
O8 Fe3 O7 90.07(10) . . ?
S1 Fe4 Cl2 155.97(5) 4_565 . ?
O5 Fe4 Cl2 90.72(8) 3_655 . ?
O5 Fe4 S1 106.36(8) 3_655 4_565 ?
O6 Fe4 Cl2 91.18(8) . . ?
O6 Fe4 S1 105.19(8) . 4_565 ?
O6 Fe4 O5 90.32(11) . 3_655 ?
O6 Fe4 O9 90.49(11) . 4_565 ?
O9 Fe4 Cl2 83.32(8) 4_565 . ?
O9 Fe4 Cl2 83.89(8) . . ?
O9 Fe4 S1 79.15(8) 4_565 4_565 ?
O9 Fe4 S1 79.49(8) . 4_565 ?
O9 Fe4 O5 174.00(11) 4_565 3_655 ?
O9 Fe4 O5 89.82(11) . 3_655 ?
O9 Fe4 O6 175.07(11) . . ?
O9 Fe4 O9 88.87(15) . 4_565 ?
Fe1 Cl1 Fe2 122.58(5) . 3_655 ?
Fe1 Cl1 Fe3 76.43(3) . 3_655 ?
Fe1 Cl1 Fe3 76.43(3) . 12_656 ?
Fe3 Cl1 Fe2 76.83(3) 12_656 3_655 ?
Fe3 Cl1 Fe2 76.83(3) 3_655 3_655 ?
Fe3 Cl1 Fe3 122.46(5) 12_656 3_655 ?
Fe4 Cl2 Fe4 76.59(3) . 3_655 ?
Fe4 Cl2 Fe4 76.59(3) . 4_565 ?
Fe4 Cl2 Fe4 76.59(3) 2_665 3_655 ?
Fe4 Cl2 Fe4 76.59(3) 2_665 4_565 ?
Fe4 Cl2 Fe4 122.42(7) . 2_665 ?
Fe4 Cl2 Fe4 122.42(7) 4_565 3_655 ?
C31 S1 Fe4 94.17(14) 3_655 3_655 ?
C31 S1 C35 104.7(2) 3_655 . ?
C35 S1 Fe4 95.05(13) . 3_655 ?
C11 S2 Fe2 95.17(13) 10_556 . ?
C11 S2 Fe2 95.17(13) . . ?
C11 S2 C11 102.7(3) 10_556 . ?
C15 S3 Fe3 93.85(13) . . ?
C15 S3 C21 104.10(19) . . ?
C21 S3 Fe3 94.75(13) . . ?
C25 S4 Fe1 94.19(12) . 11_566 ?
C25 S4 Fe1 94.19(12) 10_556 11_566 ?
C25 S4 C25 105.3(3) . 10_556 ?
C1 O1 Fe1 131.0(2) . . ?
C1 O2 Fe3 129.3(2) . 3_655 ?
C5 O3 Fe2 131.0(2) . . ?
C5 O4 Fe3 130.9(2) . . ?
C9 O5 Fe4 130.3(3) . 4_565 ?
C9 O6 Fe4 130.9(3) . . ?
Fe3 O7 Fe2 107.30(11) . . ?
C10 O7 Fe2 127.5(2) . . ?
C10 O7 Fe3 124.2(2) . . ?
Fe3 O8 Fe1 105.70(11) . 11_566 ?
C20 O8 Fe1 123.7(2) . 11_566 ?
C20 O8 Fe3 125.6(2) . . ?
Fe4 O9 Fe4 107.08(11) . 3_655 ?
C30 O9 Fe4 124.7(3) . . ?
C30 O9 Fe4 124.7(3) . 3_655 ?
O1 C1 O2 127.2(3) . . ?
O1 C1 C2 116.0(3) . . ?
O2 C1 C2 116.8(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C8 120.4(3) . . ?
C8 C2 C1 119.7(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C6 C4 C3 118.8(3) . . ?
C6 C4 C5 120.9(3) . . ?
O3 C5 C4 117.5(3) . . ?
O4 C5 O3 126.5(3) . . ?
O4 C5 C4 116.0(3) . . ?
C4 C6 H6 119.4 . . ?
C4 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 C9 120.5(3) . . ?
C8 C7 C9 119.7(3) . . ?
C2 C8 H8 120.1 . . ?
C7 C8 C2 119.7(3) . . ?
C7 C8 H8 120.1 . . ?
O5 C9 C7 117.3(3) . . ?
O6 C9 O5 126.4(4) . . ?
O6 C9 C7 116.3(3) . . ?
O7 C10 C11 120.4(3) . . ?
O7 C10 C15 123.0(3) . . ?
C15 C10 C11 116.6(3) . . ?
C10 C11 S2 118.6(3) . . ?
C12 C11 S2 120.5(3) . . ?
C12 C11 C10 120.9(4) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.7(4) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C16 119.6(4) . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 C16 122.0(5) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 S3 119.3(3) . . ?
C10 C15 C14 121.9(4) . . ?
C14 C15 S3 118.7(3) . . ?
C17 C16 C13 109.1(5) . . ?
C17 C16 C18 104.8(5) . . ?
C18 C16 C13 111.9(5) . . ?
C19 C16 C13 110.7(5) . . ?
C19 C16 C17 107.8(5) . . ?
C19 C16 C18 112.3(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C20 C21 121.7(3) . . ?
O8 C20 C25 122.0(3) . . ?
C25 C20 C21 116.3(3) . . ?
C20 C21 S3 117.7(3) . . ?
C22 C21 S3 121.2(3) . . ?
C22 C21 C20 121.0(3) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.5(4) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 116.8(4) . . ?
C22 C23 C26 122.5(4) . . ?
C24 C23 C26 120.6(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(4) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 S4 118.8(3) . . ?
C24 C25 S4 119.2(3) . . ?
C24 C25 C20 121.9(3) . . ?
C23 C26 C27 110.8(7) . . ?
C23 C26 C28 106.2(6) . . ?
C23 C26 C29 112.9(4) . . ?
C27 C26 C28 109.8(5) . . ?
C27 C26 C29 109.6(6) . . ?
C29 C26 C28 107.5(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O9 C30 C31 121.5(4) . . ?
O9 C30 C35 121.5(4) . . ?
C31 C30 C35 117.0(4) . . ?
C30 C31 S1 118.8(3) . 4_565 ?
C32 C31 S1 120.4(3) . 4_565 ?
C32 C31 C30 120.7(4) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.1(5) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 117.5(4) . . ?
C32 C33 C36 122.5(5) . . ?
C34 C33 C36 120.1(5) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(5) . . ?
C35 C34 H34 119.1 . . ?
C30 C35 S1 118.5(3) . . ?
C34 C35 S1 120.5(4) . . ?
C34 C35 C30 120.9(4) . . ?
C33 C36 C38 108.0(5) . . ?
C37 C36 C33 110.2(6) . . ?
C37 C36 C38 110.5(6) . . ?
C37 C36 C39 106.3(6) . . ?
C39 C36 C33 112.9(5) . . ?
C39 C36 C38 109.0(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 N1 C41 113.0(8) . 10_556 ?
C40 N1 C41 113.0(8) . . ?
C41 N1 C41 47.8(11) . 10_556 ?
C42 N1 C40 131.5(9) . . ?
C42 N1 C41 111.1(8) . 10_556 ?
C42 N1 C41 111.1(8) . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
N1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O10 C42 N1 128.5(10) . . ?
O10 C42 H42 115.8 . . ?
N1 C42 H42 115.8 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 688.3 114.9 ?
2 -0.765 -0.427 -0.542 14270.5 3376.8 ?
3 0.500 0.500 0.500 688.3 114.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_eric361
_database_code_depnum_ccdc_archive 'CCDC 1993712'
loop_
_audit_author_name
_audit_author_address
'Meaghan Deegan'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_eric361             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar clusters, this compound deposits as 
weakly diffracting crystals.
;
# end Validation Reply Form
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:34:44 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H59 Fe4 O21 S4, 2(C H4 O), C4 H12 N'
_chemical_formula_sum            'C55 H79 Fe4 N O23 S4'
_chemical_formula_weight         1473.83
_chemical_melting_point          ?
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'
Fe Fe -1.1336 3.1974 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   38.135(7)
_cell_length_b                   15.141(4)
_cell_length_c                   14.006(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.009(7)
_cell_angle_gamma                90
_cell_volume                     7938(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5997
_cell_measurement_temperature    100
_cell_measurement_theta_max      56.92
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.188
_exptl_absorpt_coefficient_mu    7.258
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1135 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.6371.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36316
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        56.013
_diffrn_reflns_theta_max         56.013
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4117
_reflns_number_total             5392
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+22.2733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1501
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C8A-C5 \\sim C8B-C5
 with sigma of 0.002
 C8A-C10A \\sim C9A-C8A \\sim C9B-C8B \\sim C8B-C10B \\sim C11B-C8B \\sim
C11A-C8A
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C8A \\sim C9A \\sim C10A \\sim C11A: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C8B) = Uanis(C8A)
Uanis(C10A) = Uanis(C10B)
Uanis(C9B) = Uanis(C8B)
Uanis(C11A) = Uanis(C11B)
4. Rigid body (RIGU) restrains
 C8A, C9A, C10A, C11A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C8B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H28B(0.5) H28C(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5)
6.a Me refined with riding coordinates:
 C28(H28A,H28B,H28C)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C16(H16)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C9A(H9AA,H9AB,H9AC),
 C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C9B(H9BA,H9BB,H9BC), C10B(H10D,
 H10E,H10F), C11B(H11D,H11E,H11F), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C29(H29A,H29B,H29C)
6.d Idealised tetrahedral OH refined as rotating group:
 O14(H14A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.72401(3) 0.500000 0.08277(7) 0.0253(3) Uani 1 2 d S T P . .
Fe2 Fe 0.72596(2) 0.35904(4) 0.23630(5) 0.0239(2) Uani 1 1 d . . . . .
Fe3 Fe 0.72725(3) 0.500000 0.38936(7) 0.0252(3) Uani 1 2 d S T P . .
S1 S 0.65505(5) 0.500000 -0.08056(12) 0.0295(4) Uani 1 2 d S T P . .
S2 S 0.65759(3) 0.23857(7) 0.20476(8) 0.0264(3) Uani 1 1 d . . . . .
S3 S 0.66052(5) 0.500000 0.49024(12) 0.0294(4) Uani 1 2 d S T P . .
O1 O 0.74518(11) 0.500000 0.2453(3) 0.0244(10) Uani 1 2 d S T P . .
O2 O 0.69336(12) 0.500000 -0.0627(3) 0.0301(11) Uani 1 2 d S T P . .
O3 O 0.63799(12) 0.500000 -0.1809(3) 0.0349(11) Uani 1 2 d S T P . .
O4 O 0.68743(8) 0.40351(19) 0.1146(2) 0.0272(7) Uani 1 1 d . . . . .
O5 O 0.69600(8) 0.23883(19) 0.2236(2) 0.0268(7) Uani 1 1 d . . . . .
O6 O 0.64135(9) 0.1530(2) 0.1986(2) 0.0345(8) Uani 1 1 d . . . . .
O7 O 0.69004(8) 0.40300(19) 0.3252(2) 0.0274(7) Uani 1 1 d . . . . .
O8 O 0.69901(12) 0.500000 0.5076(3) 0.0296(11) Uani 1 2 d S T P . .
O9 O 0.64503(13) 0.500000 0.5751(3) 0.0363(12) Uani 1 2 d S T P . .
O10 O 0.75770(8) 0.4081(2) 0.0404(2) 0.0325(8) Uani 1 1 d . . . . .
O11 O 0.76119(9) 0.3074(2) 0.1572(2) 0.0343(8) Uani 1 1 d . . . . .
O12 O 0.76215(9) 0.3057(2) 0.3492(2) 0.0352(8) Uani 1 1 d . . . . .
O13 O 0.76135(9) 0.4078(2) 0.4626(2) 0.0339(8) Uani 1 1 d . . . . .
C1 C 0.78378(17) 0.500000 0.2621(5) 0.0303(16) Uani 1 2 d S T P . .
H1A H 0.793181 0.469582 0.323362 0.046 Uiso 0.5 1 calc GR . . A -1
H1B H 0.792498 0.561025 0.265730 0.046 Uiso 0.5 1 calc GR . . A -1
H1C H 0.791820 0.469393 0.208453 0.046 Uiso 0.5 1 calc GR . . A -1
C2 C 0.65805(11) 0.3700(3) 0.0646(3) 0.0225(10) Uani 1 1 d . . . . .
C3 C 0.64001(12) 0.4056(3) -0.0265(3) 0.0330(12) Uani 1 1 d . . . . .
C4 C 0.60950(15) 0.3661(4) -0.0794(4) 0.0519(16) Uani 1 1 d . . . . .
H4 H 0.598264 0.392572 -0.138873 0.062 Uiso 1 1 calc R . . . .
C5 C 0.59465(16) 0.2895(5) -0.0493(4) 0.067(2) Uani 1 1 d D . . . .
C6 C 0.61118(14) 0.2560(4) 0.0399(4) 0.0453(15) Uani 1 1 d . . . . .
H6 H 0.601425 0.204923 0.064235 0.054 Uiso 1 1 calc R . . . .
C7 C 0.64137(12) 0.2941(3) 0.0949(3) 0.0289(11) Uani 1 1 d . . . . .
C12 C 0.66021(11) 0.3711(3) 0.3454(3) 0.0203(10) Uani 1 1 d . . . . .
C13 C 0.64208(12) 0.2971(3) 0.2970(3) 0.0272(11) Uani 1 1 d . . . . .
C14 C 0.61018(12) 0.2649(3) 0.3194(3) 0.0314(12) Uani 1 1 d . . . . .
H14 H 0.598985 0.215571 0.284321 0.038 Uiso 1 1 calc R . . . .
C15 C 0.59446(13) 0.3022(3) 0.3905(4) 0.0393(13) Uani 1 1 d . . . . .
C16 C 0.61228(13) 0.3739(3) 0.4400(3) 0.0346(12) Uani 1 1 d . . . . .
H16 H 0.602219 0.401022 0.489703 0.041 Uiso 1 1 calc R . . . .
C17 C 0.64385(12) 0.4075(3) 0.4204(3) 0.0263(11) Uani 1 1 d . . . . .
C18 C 0.55919(15) 0.2695(4) 0.4147(5) 0.0558(17) Uani 1 1 d . . . . .
C19 C 0.54278(18) 0.1970(5) 0.3489(5) 0.079(2) Uani 1 1 d . . . . .
H19A H 0.539790 0.216645 0.281121 0.118 Uiso 1 1 calc GR . . . .
H19B H 0.519412 0.181804 0.363641 0.118 Uiso 1 1 calc GR . . . .
H19C H 0.558357 0.145020 0.358584 0.118 Uiso 1 1 calc GR . . . .
C20 C 0.53120(18) 0.3478(5) 0.3953(6) 0.081(2) Uani 1 1 d . . . . .
H20A H 0.539153 0.396182 0.440873 0.121 Uiso 1 1 calc GR . . . .
H20B H 0.507801 0.326723 0.404667 0.121 Uiso 1 1 calc GR . . . .
H20C H 0.529348 0.369126 0.328476 0.121 Uiso 1 1 calc GR . . . .
C21 C 0.56389(18) 0.2458(5) 0.5196(5) 0.073(2) Uani 1 1 d . . . . .
H21A H 0.581535 0.198291 0.534342 0.110 Uiso 1 1 calc GR . . . .
H21B H 0.541007 0.225924 0.534012 0.110 Uiso 1 1 calc GR . . . .
H21C H 0.572212 0.297677 0.559359 0.110 Uiso 1 1 calc GR . . . .
C22 C 0.77012(13) 0.3377(3) 0.0815(4) 0.0297(12) Uani 1 1 d . . . . .
C23 C 0.79728(13) 0.2875(3) 0.0388(4) 0.0363(12) Uani 1 1 d . . . . .
H23A H 0.821243 0.309423 0.066497 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.792600 0.295630 -0.031899 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.795760 0.224556 0.053893 0.054 Uiso 1 1 calc GR . . . .
C24 C 0.77176(13) 0.3353(3) 0.4339(4) 0.0313(12) Uani 1 1 d . . . . .
C25 C 0.79759(13) 0.2813(3) 0.5051(4) 0.0397(13) Uani 1 1 d . . . . .
H25A H 0.792908 0.218356 0.492125 0.060 Uiso 1 1 calc GR . . . .
H25B H 0.794645 0.295131 0.571423 0.060 Uiso 1 1 calc GR . . . .
H25C H 0.822069 0.295173 0.498027 0.060 Uiso 1 1 calc GR . . . .
C8A C 0.5573(2) 0.2610(8) -0.1076(8) 0.087(3) Uani 0.519(7) 1 d D U . B 1
C9A C 0.5654(4) 0.2365(12) -0.2077(9) 0.086(3) Uani 0.519(7) 1 d D U . B 1
H9AA H 0.571901 0.289881 -0.239954 0.129 Uiso 0.519(7) 1 calc GR . . B 1
H9AB H 0.544230 0.209546 -0.247652 0.129 Uiso 0.519(7) 1 calc GR . . B 1
H9AC H 0.585324 0.194484 -0.199307 0.129 Uiso 0.519(7) 1 calc GR . . B 1
C10A C 0.5279(3) 0.3307(10) -0.1082(11) 0.093(3) Uani 0.519(7) 1 d D U . B 1
H10A H 0.524964 0.342117 -0.041309 0.140 Uiso 0.519(7) 1 calc GR . . B 1
H10B H 0.505374 0.308748 -0.146432 0.140 Uiso 0.519(7) 1 calc GR . . B 1
H10C H 0.534692 0.385479 -0.137158 0.140 Uiso 0.519(7) 1 calc GR . . B 1
C11A C 0.5437(4) 0.1831(11) -0.0545(12) 0.089(3) Uani 0.519(7) 1 d D U . B 1
H11A H 0.560353 0.133479 -0.051455 0.134 Uiso 0.519(7) 1 calc GR . . B 1
H11B H 0.520074 0.165007 -0.089859 0.134 Uiso 0.519(7) 1 calc GR . . B 1
H11C H 0.541927 0.201181 0.011586 0.134 Uiso 0.519(7) 1 calc GR . . B 1
C8B C 0.5676(3) 0.2283(8) -0.1164(7) 0.087(3) Uani 0.481(7) 1 d D . . B 2
C9B C 0.5535(5) 0.2726(13) -0.2150(10) 0.087(3) Uani 0.481(7) 1 d D . . B 2
H9BA H 0.542124 0.328854 -0.204443 0.130 Uiso 0.481(7) 1 calc GR . . B 2
H9BB H 0.535932 0.233780 -0.254765 0.130 Uiso 0.481(7) 1 calc GR . . B 2
H9BC H 0.573371 0.283295 -0.248660 0.130 Uiso 0.481(7) 1 calc GR . . B 2
C10B C 0.5804(4) 0.1338(10) -0.1311(11) 0.093(3) Uani 0.481(7) 1 d D . . B 2
H10D H 0.603144 0.135967 -0.153617 0.140 Uiso 0.481(7) 1 calc GR . . B 2
H10E H 0.562505 0.103482 -0.179769 0.140 Uiso 0.481(7) 1 calc GR . . B 2
H10F H 0.583520 0.101577 -0.069362 0.140 Uiso 0.481(7) 1 calc GR . . B 2
C11B C 0.5347(4) 0.2279(14) -0.0679(12) 0.089(3) Uani 0.481(7) 1 d D . . B 2
H11D H 0.542207 0.216151 0.001779 0.134 Uiso 0.481(7) 1 calc GR . . B 2
H11E H 0.518066 0.181870 -0.097486 0.134 Uiso 0.481(7) 1 calc GR . . B 2
H11F H 0.522871 0.285599 -0.077186 0.134 Uiso 0.481(7) 1 calc GR . . B 2
O14 O 0.66550(11) 0.2095(3) -0.2891(3) 0.0573(11) Uani 1 1 d . . . . .
H14A H 0.687836 0.205620 -0.281716 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.65572(16) 0.2967(4) -0.2932(5) 0.0653(19) Uani 1 1 d . . . . .
H26A H 0.665102 0.324900 -0.230578 0.098 Uiso 1 1 calc GR . . . .
H26B H 0.629607 0.301141 -0.307309 0.098 Uiso 1 1 calc GR . . . .
H26C H 0.665463 0.326286 -0.344637 0.098 Uiso 1 1 calc GR . . . .
N1 N 0.73649(16) 0.000000 0.2361(4) 0.0332(14) Uani 1 2 d S T P . .
C27 C 0.75963(15) 0.0803(3) 0.2402(5) 0.0542(16) Uani 1 1 d . . . . .
H27A H 0.771438 0.080758 0.183913 0.081 Uiso 1 1 calc GR . . . .
H27B H 0.777729 0.079173 0.300187 0.081 Uiso 1 1 calc GR . . . .
H27C H 0.744893 0.133380 0.239294 0.081 Uiso 1 1 calc GR . . . .
C28 C 0.7095(2) 0.000000 0.1440(5) 0.0409(19) Uani 1 2 d S T P . .
H28A H 0.721703 0.000000 0.088413 0.061 Uiso 1 1 calc GR . . C -1
H28B H 0.694508 -0.052849 0.141421 0.061 Uiso 0.5 1 calc GR . . C -1
H28C H 0.694508 0.052849 0.141421 0.061 Uiso 0.5 1 calc GR . . C -1
C29 C 0.7177(2) 0.000000 0.3188(5) 0.049(2) Uani 1 2 d S T P . .
H29A H 0.735041 0.007747 0.379581 0.073 Uiso 0.5 1 calc GR . . D -1
H29B H 0.705152 -0.056295 0.320669 0.073 Uiso 0.5 1 calc GR . . D -1
H29C H 0.700382 0.048548 0.311269 0.073 Uiso 0.5 1 calc GR . . D -1


_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 O1 2.265(4) . ?
Fe1 O2 2.146(4) . ?
Fe1 O4 2.125(3) 6_565 ?
Fe1 O4 2.125(3) . ?
Fe1 O10 2.057(3) . ?
Fe1 O10 2.057(3) 6_565 ?
Fe2 O1 2.2523(16) . ?
Fe2 O4 2.135(3) . ?
Fe2 O5 2.138(3) . ?
Fe2 O7 2.126(3) . ?
Fe2 O11 2.052(3) . ?
Fe2 O12 2.056(3) . ?
Fe3 O1 2.251(4) . ?
Fe3 O7 2.119(3) 6_565 ?
Fe3 O7 2.119(3) . ?
Fe3 O8 2.141(4) . ?
Fe3 O13 2.045(3) . ?
Fe3 O13 2.045(3) 6_565 ?
S1 O2 1.434(5) . ?
S1 O3 1.432(5) . ?
S1 C3 1.764(5) 6_565 ?
S1 C3 1.763(5) . ?
S2 O5 1.438(3) . ?
S2 O6 1.432(3) . ?
S2 C7 1.759(5) . ?
S2 C13 1.760(5) . ?
S3 O8 1.441(5) . ?
S3 O9 1.425(5) . ?
S3 C17 1.756(5) 6_565 ?
S3 C17 1.756(5) . ?
O1 C1 1.446(8) . ?
O4 C2 1.305(5) . ?
O7 C12 1.316(5) . ?
O10 C22 1.260(6) . ?
O11 C22 1.260(6) . ?
O12 C24 1.255(6) . ?
O13 C24 1.259(6) . ?
C2 C3 1.435(6) . ?
C2 C7 1.417(6) . ?
C3 C4 1.390(7) . ?
C4 C5 1.390(8) . ?
C5 C6 1.383(8) . ?
C5 C8A 1.561(9) . ?
C5 C8B 1.560(9) . ?
C6 C7 1.383(7) . ?
C12 C13 1.419(6) . ?
C12 C17 1.431(6) . ?
C13 C14 1.401(6) . ?
C14 C15 1.377(7) . ?
C15 C16 1.393(7) . ?
C15 C18 1.531(7) . ?
C16 C17 1.382(6) . ?
C18 C19 1.491(9) . ?
C18 C20 1.585(9) . ?
C18 C21 1.489(9) . ?
C22 C23 1.499(7) . ?
C24 C25 1.502(7) . ?
C8A C9A 1.538(6) . ?
C8A C10A 1.538(6) . ?
C8A C11A 1.537(6) . ?
C8B C9B 1.537(6) . ?
C8B C10B 1.537(6) . ?
C8B C11B 1.537(6) . ?
O14 C26 1.370(7) . ?
N1 C27 1.496(6) . ?
N1 C27 1.496(6) 6 ?
N1 C28 1.489(9) . ?
N1 C29 1.475(9) . ?

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
O2 Fe1 O1 168.17(16) . . ?
O4 Fe1 O1 84.91(11) . . ?
O4 Fe1 O1 84.91(11) 6_565 . ?
O4 Fe1 O2 86.51(12) 6_565 . ?
O4 Fe1 O2 86.50(12) . . ?
O4 Fe1 O4 86.84(16) 6_565 . ?
O10 Fe1 O1 99.66(12) 6_565 . ?
O10 Fe1 O1 99.65(12) . . ?
O10 Fe1 O2 89.02(13) 6_565 . ?
O10 Fe1 O2 89.02(13) . . ?
O10 Fe1 O4 175.43(13) 6_565 . ?
O10 Fe1 O4 93.83(12) . . ?
O10 Fe1 O4 93.83(12) 6_565 6_565 ?
O10 Fe1 O4 175.43(13) . 6_565 ?
O10 Fe1 O10 85.16(17) 6_565 . ?
O4 Fe2 O1 85.00(13) . . ?
O4 Fe2 O5 85.81(12) . . ?
O5 Fe2 O1 166.98(13) . . ?
O7 Fe2 O1 84.83(13) . . ?
O7 Fe2 O4 86.94(12) . . ?
O7 Fe2 O5 85.49(11) . . ?
O11 Fe2 O1 98.71(14) . . ?
O11 Fe2 O4 96.38(12) . . ?
O11 Fe2 O5 91.46(12) . . ?
O11 Fe2 O7 175.32(12) . . ?
O11 Fe2 O12 81.55(13) . . ?
O12 Fe2 O1 99.55(14) . . ?
O12 Fe2 O4 175.23(13) . . ?
O12 Fe2 O5 89.93(12) . . ?
O12 Fe2 O7 94.89(12) . . ?
O7 Fe3 O1 85.03(11) 6_565 . ?
O7 Fe3 O1 85.03(11) . . ?
O7 Fe3 O7 87.75(17) 6_565 . ?
O7 Fe3 O8 86.16(12) 6_565 . ?
O7 Fe3 O8 86.16(12) . . ?
O8 Fe3 O1 167.77(17) . . ?
O13 Fe3 O1 100.17(12) 6_565 . ?
O13 Fe3 O1 100.17(12) . . ?
O13 Fe3 O7 174.80(13) 6_565 . ?
O13 Fe3 O7 92.84(12) . . ?
O13 Fe3 O7 92.85(12) 6_565 6_565 ?
O13 Fe3 O7 174.80(13) . 6_565 ?
O13 Fe3 O8 88.72(13) . . ?
O13 Fe3 O8 88.72(13) 6_565 . ?
O13 Fe3 O13 86.10(18) . 6_565 ?
O2 S1 C3 109.21(19) . . ?
O2 S1 C3 109.22(19) . 6_565 ?
O3 S1 O2 115.4(3) . . ?
O3 S1 C3 107.3(2) . . ?
O3 S1 C3 107.3(2) . 6_565 ?
C3 S1 C3 108.3(3) . 6_565 ?
O5 S2 C7 109.59(19) . . ?
O5 S2 C13 109.7(2) . . ?
O6 S2 O5 115.29(19) . . ?
O6 S2 C7 107.7(2) . . ?
O6 S2 C13 107.4(2) . . ?
C7 S2 C13 106.8(2) . . ?
O8 S3 C17 110.04(18) . 6_565 ?
O8 S3 C17 110.04(18) . . ?
O9 S3 O8 115.5(3) . . ?
O9 S3 C17 107.51(19) . 6_565 ?
O9 S3 C17 107.51(19) . . ?
C17 S3 C17 105.8(3) . 6_565 ?
Fe2 O1 Fe1 83.92(11) . . ?
Fe2 O1 Fe1 83.92(11) 6_565 . ?
Fe2 O1 Fe2 142.7(2) . 6_565 ?
Fe3 O1 Fe1 142.2(2) . . ?
Fe3 O1 Fe2 84.18(10) . . ?
Fe3 O1 Fe2 84.19(10) . 6_565 ?
C1 O1 Fe1 108.7(4) . . ?
C1 O1 Fe2 108.63(10) . 6_565 ?
C1 O1 Fe2 108.63(10) . . ?
C1 O1 Fe3 109.2(4) . . ?
S1 O2 Fe1 121.2(2) . . ?
Fe1 O4 Fe2 90.29(12) . . ?
C2 O4 Fe1 133.2(3) . . ?
C2 O4 Fe2 134.0(3) . . ?
S2 O5 Fe2 121.80(17) . . ?
Fe3 O7 Fe2 90.65(12) . . ?
C12 O7 Fe2 133.7(3) . . ?
C12 O7 Fe3 134.4(3) . . ?
S3 O8 Fe3 121.1(2) . . ?
C22 O10 Fe1 129.9(3) . . ?
C22 O11 Fe2 128.7(3) . . ?
C24 O12 Fe2 128.2(3) . . ?
C24 O13 Fe3 130.1(3) . . ?
O4 C2 C3 123.2(4) . . ?
O4 C2 C7 122.9(4) . . ?
C7 C2 C3 113.9(4) . . ?
C2 C3 S1 123.1(4) . . ?
C4 C3 S1 115.4(4) . . ?
C4 C3 C2 121.5(4) . . ?
C3 C4 C5 123.1(5) . . ?
C4 C5 C8A 117.1(6) . . ?
C4 C5 C8B 125.0(6) . . ?
C6 C5 C4 115.9(5) . . ?
C6 C5 C8A 125.8(6) . . ?
C6 C5 C8B 117.5(7) . . ?
C5 C6 C7 122.6(5) . . ?
C2 C7 S2 123.1(4) . . ?
C6 C7 S2 113.9(4) . . ?
C6 C7 C2 123.0(4) . . ?
O7 C12 C13 123.3(4) . . ?
O7 C12 C17 122.2(4) . . ?
C13 C12 C17 114.5(4) . . ?
C12 C13 S2 123.2(3) . . ?
C14 C13 S2 114.7(4) . . ?
C14 C13 C12 122.1(4) . . ?
C15 C14 C13 122.4(5) . . ?
C14 C15 C16 116.1(4) . . ?
C14 C15 C18 123.3(5) . . ?
C16 C15 C18 120.5(5) . . ?
C17 C16 C15 123.3(4) . . ?
C12 C17 S3 123.6(3) . . ?
C16 C17 S3 114.8(3) . . ?
C16 C17 C12 121.5(4) . . ?
C15 C18 C20 108.1(5) . . ?
C19 C18 C15 112.6(5) . . ?
C19 C18 C20 104.8(6) . . ?
C21 C18 C15 110.5(5) . . ?
C21 C18 C19 113.0(6) . . ?
C21 C18 C20 107.4(5) . . ?
O10 C22 C23 118.3(4) . . ?
O11 C22 O10 123.7(4) . . ?
O11 C22 C23 118.0(4) . . ?
O12 C24 O13 124.0(5) . . ?
O12 C24 C25 117.9(4) . . ?
O13 C24 C25 118.0(5) . . ?
C9A C8A C5 102.8(8) . . ?
C10A C8A C5 113.9(9) . . ?
C10A C8A C9A 115.7(11) . . ?
C11A C8A C5 108.5(9) . . ?
C11A C8A C9A 113.7(13) . . ?
C11A C8A C10A 102.4(11) . . ?
C9B C8B C5 111.1(10) . . ?
C10B C8B C5 116.4(9) . . ?
C10B C8B C9B 110.6(12) . . ?
C10B C8B C11B 111.2(12) . . ?
C11B C8B C5 103.7(9) . . ?
C11B C8B C9B 102.8(13) . . ?
C27 N1 C27 108.6(6) 6 . ?
C28 N1 C27 109.8(4) . . ?
C28 N1 C27 109.8(4) . 6 ?
C29 N1 C27 109.9(4) . . ?
C29 N1 C27 109.9(4) . 6 ?
C29 N1 C28 108.8(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
O14 H14A O11 0.84 2.36 3.053(5) 140.4 7_655 yes
O14 H14A O12 0.84 2.29 3.043(5) 149.1 7_655 yes

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.742 367.9 110.0 ?
2 0.000 0.500 -0.158 688.1 141.8 ?
3 0.500 0.000 -0.678 688.1 141.8 ?
4 0.500 0.500 -0.623 367.9 110.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_eric380_copy(1)
_database_code_depnum_ccdc_archive 'CCDC 1993715'
loop_
_audit_author_name
_audit_author_address
'Meaghan Deegan'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_eric380_copy1       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOFs/MOPS this compound consistently 
deposits as weakly diffracting crystals.
;
_vrf_RINTA01_eric380_copy1       
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: As in similar MOP/MOF structures, the compound
consistently deposits as weakly diffracting crystals. The data herein
represent the best of several trials.
;
_vrf_PLAT020_eric380_copy1       
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.199 Report
RESPONSE: As in similar MOP/MOF structures, the compound
consistently deposits as weakly diffracting crystals. The data herein
represent the best of several trials.
;
_vrf_PLAT084_eric380_copy1       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.36 Report
RESPONSE: As in similar MOP/MOF structures, the compound
consistently deposits as weakly diffracting crystals. The data herein
represent the best of several trials.
;
_vrf_PLAT341_eric380_copy1       
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02196 Ang.
RESPONSE: Low resolution data yield low precision structures.
;
# end Validation Reply Form

_audit_creation_date             2020-03-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C336 H312 Cl1.281 Fe24 O124.719 S24'
_chemical_formula_sum            'C336 H312 Cl1.30 Fe24 O124.70 S24'
_chemical_formula_weight         8501.01
_chemical_melting_point          ?
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'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   50.406(4)
_cell_length_b                   26.7036(17)
_cell_length_c                   54.416(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.833(4)
_cell_angle_gamma                90
_cell_volume                     73081(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      36.88
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    4.749
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.5847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0955 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.7818.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             17423
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 -2.00 3.00 0.0760
3.00 -3.00 1.00 0.0840
2.00 -1.00 -3.00 0.0630
-2.00 1.00 3.00 0.0840
1.00 3.00 -2.00 0.0280
-1.00 -3.00 2.00 0.1170
2.00 0.00 -3.00 0.0290
-2.00 0.00 3.00 0.1190
1.00 2.00 0.00 0.0300
-3.00 0.00 -1.00 0.0360
3.00 0.00 1.00 0.0120

_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1991
_diffrn_reflns_av_unetI/netI     0.1413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            267421
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        39.576
_diffrn_reflns_theta_max         39.576
_diffrn_reflns_theta_min         0.878
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.64
_diffrn_source_power             0.0285952
_diffrn_source_voltage           44.68
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24027
_reflns_number_total             43155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4219
_refine_ls_number_reflns         43155
_refine_ls_number_restraints     12094
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.1139
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3227
_refine_ls_wR_factor_ref         0.3573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1_1-Fe1_1 = Cl1_1-Fe2_1 = Cl1_1-Fe3_1 = Cl1_1-Fe4_1 = Cl1_2-Fe1_2 = Cl1_2-
 Fe2_2 = Cl1_2-Fe3_2 = Cl1_2-Fe4_2 = Cl1_3-Fe1_3 = Cl1_3-Fe2_3 = Cl1_3-Fe3_3 =
 Cl1_3-Fe4_3 = Cl1_4-Fe1_4 = Cl1_4-Fe2_4 = Cl1_4-Fe3_4 = Cl1_4-Fe4_4 = Cl1_5-
 Fe1_5 = Cl1_5-Fe2_5 = Cl1_5-Fe3_5 = Cl1_5-Fe4_5 = Cl1_6-Fe1_6 = Cl1_6-Fe2_6 =
 Cl1_6-Fe3_6 = Cl1_6-Fe4_6
 2.6 with sigma of 0.005
 C45_1-C48_1 = C53_2-C56_2 = C49_5-C50_5
 1.5 with sigma of 0.005
 C25_1-C26_1 \\sim C25_1-C27_1 \\sim C25_1-C28_1 \\sim C29_1-C30_1 \\sim
C29_1-C31_1 \\sim C29_1-
 C32_1 \\sim C33_1-C34_1 \\sim C33_1-C35_1 \\sim C33_1-C36_1 \\sim C37_1-C38_1
\\sim C37_1-C39_1 ~
 C37_1-C40_1 \\sim C25_2-C26_2 \\sim C25_2-C27_2 \\sim C25_2-C28_2 \\sim
C29_2-C30_2 \\sim C29_2-
 C31_2 \\sim C29_2-C32_2 \\sim C33_2-C34_2 \\sim C33_2-C35_2 \\sim C33_2-C36_2
\\sim C37_2-C38_2 ~
 C37_2-C39_2 \\sim C37_2-C40_2 \\sim C25_3-C26_3 \\sim C25_3-C27_3 \\sim
C25_3-C28_3 \\sim C29_3-
 C30_3 \\sim C29_3-C31_3 \\sim C29_3-C32_3 \\sim C33_3-C34_3 \\sim C33_3-C35_3
\\sim C33_3-C36_3 ~
 C37_3-C38_3 \\sim C37_3-C39_3 \\sim C37_3-C40_3 \\sim C25_4-C26_4 \\sim
C25_4-C27_4 \\sim C25_4-
 C28_4 \\sim C29_4-C30_4 \\sim C29_4-C31_4 \\sim C29_4-C32_4 \\sim C33_4-C34_4
\\sim C33_4-C35_4 ~
 C33_4-C36_4 \\sim C37_4-C38_4 \\sim C37_4-C39_4 \\sim C37_4-C40_4 \\sim
C25_5-C26_5 \\sim C25_5-
 C27_5 \\sim C25_5-C28_5 \\sim C29_5-C30_5 \\sim C29_5-C31_5 \\sim C29_5-C32_5
\\sim C33_5-C34_5 ~
 C33_5-C35_5 \\sim C33_5-C36_5 \\sim C37_5-C38_5 \\sim C37_5-C39_5 \\sim
C37_5-C40_5 \\sim C25_6-
 C26_6 \\sim C25_6-C27_6 \\sim C25_6-C28_6 \\sim C29_6-C30_6 \\sim C29_6-C31_6
\\sim C29_6-C32_6 ~
 C33_6-C34_6 \\sim C33_6-C35_6 \\sim C33_6-C36_6 \\sim C37_6-C38_6 \\sim
C37_6-C39_6 \\sim C37_6-
 C40_6
 with sigma of 0.02
 O1_3-Fe1_3 \\sim O1_3-Fe2_3 \\sim O1_3-Fe3_3 \\sim O1_3-Fe4_3 \\sim O1_4-Fe1_4
\\sim O1_4-Fe2_4 ~
 O1_4-Fe3_4 \\sim O1_4-Fe4_4 \\sim O1_5-Fe1_5 \\sim O1_5-Fe2_5 \\sim O1_5-Fe3_5
\\sim O1_5-Fe4_5 ~
 O1_6-Fe1_6 \\sim O1_6-Fe2_6 \\sim O1_6-Fe3_6 \\sim O1_6-Fe4_6 \\sim O1_2-Fe1_2
\\sim O1_2-Fe2_2 ~
 O1_2-Fe3_2 \\sim O1_2-Fe4_2 \\sim O1_1-Fe1_1 \\sim O1_1-Fe2_1 \\sim O1_1-Fe3_1
\\sim O1_1-Fe4_1
 with sigma of 0.02
 C26_1-C27_1 \\sim C27_1-C28_1 \\sim C28_1-C26_1 \\sim C30_1-C31_1 \\sim
C31_1-C32_1 \\sim C32_1-
 C30_1 \\sim C34_1-C35_1 \\sim C35_1-C36_1 \\sim C36_1-C34_1 \\sim C38_1-C39_1
\\sim C39_1-C40_1 ~
 C40_1-C38_1
 with sigma of 0.02
 C26_4-C27_4 \\sim C27_4-C28_4 \\sim C28_4-C26_4 \\sim C30_4-C31_4 \\sim
C31_4-C32_4 \\sim C32_4-
 C30_4 \\sim C34_4-C35_4 \\sim C35_4-C36_4 \\sim C36_4-C34_4 \\sim C38_4-C39_4
\\sim C39_4-C40_4 ~
 C40_4-C38_4
 with sigma of 0.02
 C26_2-C27_2 \\sim C27_2-C28_2 \\sim C28_2-C26_2 \\sim C30_2-C31_2 \\sim
C31_2-C32_2 \\sim C32_2-
 C30_2 \\sim C34_2-C35_2 \\sim C35_2-C36_2 \\sim C36_2-C34_2 \\sim C38_2-C39_2
\\sim C39_2-C40_2 ~
 C40_2-C38_2
 with sigma of 0.02
 C26_3-C27_3 \\sim C27_3-C28_3 \\sim C28_3-C26_3 \\sim C30_3-C31_3 \\sim
C31_3-C32_3 \\sim C32_3-
 C30_3 \\sim C34_3-C35_3 \\sim C35_3-C36_3 \\sim C36_3-C34_3 \\sim C38_3-C39_3
\\sim C39_3-C40_3 ~
 C40_3-C38_3
 with sigma of 0.02
 C26_5-C27_5 \\sim C27_5-C28_5 \\sim C28_5-C26_5 \\sim C30_5-C31_5 \\sim
C31_5-C32_5 \\sim C32_5-
 C30_5 \\sim C34_5-C35_5 \\sim C35_5-C36_5 \\sim C36_5-C34_5 \\sim C38_5-C39_5
\\sim C39_5-C40_5 ~
 C40_5-C38_5
 with sigma of 0.02
 C26_6-C27_6 \\sim C27_6-C28_6 \\sim C28_6-C26_6 \\sim C30_6-C31_6 \\sim
C31_6-C32_6 \\sim C32_6-
 C30_6 \\sim C34_6-C35_6 \\sim C35_6-C36_6 \\sim C36_6-C34_6 \\sim C38_6-C39_6
\\sim C39_6-C40_6 ~
 C40_6-C38_6
 with sigma of 0.02
3. Rigid bond restraints
 Cl1_1, Cl1_2, Cl1_3, Cl1_4, Cl1_5, Cl1_6, O1_1, O1_2, O1_3, O1_4, O1_5, O1_6,
 Fe1_1, Fe2_1, Fe3_1, Fe4_1, Fe1_2, Fe2_2, Fe3_2, Fe4_2, Fe1_3, Fe2_3, Fe3_3,
 Fe4_3, Fe1_4, Fe2_4, Fe3_4, Fe4_4, Fe1_5, Fe2_5, Fe3_5, Fe4_5, Fe1_6, Fe2_6,
 Fe3_6, Fe4_6, O8_4, O11_1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 2A
Cl1_1 \\sim Cl1_2 \\sim Cl1_3 \\sim Cl1_4 \\sim Cl1_5 \\sim Cl1_6 \\sim O1_1
\\sim O1_2 \\sim O1_3 \\sim O1_4 \\sim O1_5 \\sim O1_6 \\sim Fe1_1 \\sim Fe2_1
\\sim Fe3_1 \\sim Fe4_1 \\sim Fe1_2 \\sim Fe2_2 \\sim Fe3_2 \\sim Fe4_2 \\sim
Fe1_3 \\sim Fe2_3 \\sim Fe3_3 \\sim Fe4_3 \\sim Fe1_4 \\sim Fe2_4 \\sim Fe3_4
\\sim Fe4_4 \\sim Fe1_5 \\sim Fe2_5 \\sim Fe3_5 \\sim Fe4_5 \\sim Fe1_6 \\sim
Fe2_6 \\sim Fe3_6 \\sim Fe4_6 \\sim O8_4 \\sim O11_1 \\sim O19_3: within 2A
with sigma of 0.003 and sigma for terminal atoms of 0.003 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1_1, Cl1_2, Cl1_3, Cl1_4, Cl1_5, Cl1_6, O1_1, O1_2, O1_3, O1_4, O1_5, O1_6,
 Fe1_1, Fe2_1, Fe3_1, Fe4_1, Fe1_2, Fe2_2, Fe3_2, Fe4_2, Fe1_3, Fe2_3, Fe3_3,
 Fe4_3, Fe1_4, Fe2_4, Fe3_4, Fe4_4, Fe1_5, Fe2_5, Fe3_5, Fe4_5, Fe1_6, Fe2_6,
 Fe3_6, Fe4_6, O8_4, O11_1
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
6. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(O1)=FVAR(1)
 Sof(Cl1)=1-FVAR(2)
 Sof(O1)=FVAR(2)
 Sof(Cl1)=1-FVAR(3)
 Sof(O1)=FVAR(3)
 Sof(Cl1)=1-FVAR(4)
 Sof(O1)=FVAR(4)
 Sof(Cl1)=1-FVAR(5)
 Sof(O1)=FVAR(5)
 Sof(Cl1)=1-FVAR(6)
 Sof(O1)=FVAR(6)
7.a Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C15(H15), C17(H17), C21(H21), C23(H23),
 C43(H43), C44(H44), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54), C55(H55),
  C3(H3), C5(H5), C9(H9), C11(H11), C15(H15), C17(H17), C21(H21), C23(H23),
 C43(H43), C44(H44), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54), C55(H55),
  C3(H3), C5(H5), C9(H9), C11(H11), C15(H15), C17(H17), C21(H21), C23(H23),
 C43(H43), C44(H44), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54), C55(H55),
  C3(H3), C5(H5), C9(H9), C11(H11), C15(H15), C17(H17), C21(H21), C23(H23),
 C43(H43), C44(H44), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54), C55(H55),
  C3(H3), C5(H5), C9(H9), C11(H11), C15(H15), C17(H17), C21(H21), C23(H23),
 C43(H43), C44(H44), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54), C55(H55),
  C3(H3), C5(H5), C10(H10), C12(H12), C15(H15), C17(H17), C21(H21), C23(H23),
 C43(H43), C44(H44), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54), C55(H55)
7.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C7(C8,C9,C10,C11,C12), C13(C14,C15,C16,C17,C18), C19(C20,
 C21,C22,C23,C24), C42(C43,C44,C45,C46,C47), C50(C51,C52,C53,C54,C55), C1(C2,C3,
 C4,C5,C6), C7(C8,C9,C10,C11,C12), C13(C14,C15,C16,C17,C18), C19(C20,C21,C22,
 C23,C24), C42(C43,C44,C45,C46,C47), C50(C51,C52,C53,C54,C55), C1(C2,C3,C4,C5,
 C6), C7(C8,C9,C10,C11,C12), C13(C14,C15,C16,C17,C18), C19(C20,C21,C22,C23,C24),
  C42(C43,C44,C45,C46,C47), C50(C51,C52,C53,C54,C55), C1(C2,C3,C4,C5,C6), C7(C8,
 C9,C10,C11,C12), C13(C14,C15,C16,C17,C18), C19(C20,C21,C22,C23,C24), C42(C43,
 C44,C45,C46,C47), C50(C51,C52,C53,C54,C55), C1(C2,C3,C4,C5,C6), C7(C8,C9,C10,
 C11,C12), C13(C14,C15,C16,C17,C18), C19(C20,C21,C22,C23,C24), C42(C43,C44,C45,
 C46,C47), C50(C51,C52,C53,C54,C55), C1(C2,C3,C4,C5,C6), C7(C8,C9,C10,C11,C12),
 C13(C14,C15,C16,C17,C18), C19(C20,C21,C22,C23,C24), C42(C43,C44,C45,C46,C47),
 C50(C51,C52,C53,C54,C55)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1_1 O 0.1556(2) 0.6696(6) 0.39151(17) 0.036(3) Uani 0.799(14) 1 d D U P A 1
Cl1_1 Cl 0.16252(10) 0.6479(2) 0.38908(9) 0.038(3) Uani 0.201(14) 1 d D U P A 2
Fe1_1 Fe 0.16082(7) 0.72558(11) 0.36019(5) 0.0431(10) Uani 1 1 d D U . . .
Fe2_1 Fe 0.18295(6) 0.72377(11) 0.41351(5) 0.0405(10) Uani 1 1 d D U . . .
Fe3_1 Fe 0.13593(6) 0.66125(11) 0.42789(5) 0.0383(10) Uani 1 1 d D U . . .
Fe4_1 Fe 0.11312(6) 0.66215(11) 0.37364(5) 0.0405(10) Uani 1 1 d D U . . .
O2_1 O 0.1602(3) 0.7864(5) 0.3344(2) 0.063(4) Uani 1 1 d . U . . .
S1_1 S 0.14529(13) 0.8320(2) 0.33948(10) 0.0548(17) Uani 1 1 d . U . . .
O3_1 O 0.1470(3) 0.8687(5) 0.3216(2) 0.058(4) Uani 1 1 d . U . . .
O4_1 O 0.2018(3) 0.7829(5) 0.4325(2) 0.056(3) Uani 1 1 d . U . . .
S2_1 S 0.18825(13) 0.8300(2) 0.43731(10) 0.0551(17) Uani 1 1 d . U . . .
O5_1 O 0.2033(3) 0.8683(5) 0.4512(2) 0.058(4) Uani 1 1 d . U . . .
O6_1 O 0.1151(3) 0.6710(5) 0.4602(2) 0.044(3) Uani 1 1 d . U . . .
S3_1 S 0.10163(12) 0.7163(2) 0.46499(10) 0.0490(17) Uani 1 1 d . U . . .
O7_1 O 0.0881(3) 0.7181(5) 0.4879(2) 0.054(3) Uani 1 1 d . U . . .
O8_1 O 0.0722(3) 0.6726(5) 0.3616(2) 0.045(3) Uani 1 1 d . U . . .
S4_1 S 0.05831(13) 0.7173(2) 0.36686(10) 0.0478(16) Uani 1 1 d . U . . .
O9_1 O 0.0322(3) 0.7189(5) 0.3592(2) 0.051(3) Uani 1 1 d . U . . .
O10_1 O 0.1185(3) 0.7393(4) 0.36256(19) 0.044(3) Uani 1 1 d . U . . .
O11_1 O 0.1671(3) 0.7787(4) 0.3888(2) 0.043(3) Uani 1 1 d . U . . .
O12_1 O 0.1492(2) 0.7371(4) 0.4344(2) 0.039(3) Uani 1 1 d . U . . .
O13_1 O 0.1031(2) 0.6952(4) 0.4080(2) 0.040(3) Uani 1 1 d . U . . .
C1_1 C 0.1024(3) 0.7752(5) 0.3533(2) 0.050(4) Uani 1 1 d G U . . .
C2_1 C 0.1121(2) 0.8178(6) 0.3422(2) 0.049(3) Uani 1 1 d G U . . .
C3_1 C 0.0945(4) 0.8518(4) 0.3306(2) 0.059(4) Uani 1 1 d G U . . .
H3_1 H 0.101153 0.880895 0.323026 0.070 Uiso 1 1 calc R U . . .
C4_1 C 0.0673(3) 0.8434(5) 0.3302(2) 0.071(4) Uani 1 1 d G U . . .
C5_1 C 0.0576(2) 0.8008(6) 0.3413(3) 0.065(4) Uani 1 1 d G U . . .
H5_1 H 0.039012 0.795045 0.340954 0.078 Uiso 1 1 calc R U . . .
C6_1 C 0.0752(3) 0.7668(4) 0.3528(2) 0.052(3) Uani 1 1 d G U . . .
C7_1 C 0.1670(3) 0.8304(4) 0.3883(3) 0.045(3) Uani 1 1 d G U . . .
C8_1 C 0.1773(3) 0.8562(5) 0.4090(2) 0.048(3) Uani 1 1 d G U . . .
C9_1 C 0.1787(3) 0.9081(5) 0.4086(2) 0.053(4) Uani 1 1 d G U . . .
H9_1 H 0.185777 0.925719 0.422793 0.063 Uiso 1 1 calc R U . . .
C10_1 C 0.1699(3) 0.9344(4) 0.3876(3) 0.053(4) Uani 1 1 d G U . . .
C11_1 C 0.1596(3) 0.9086(5) 0.3669(2) 0.049(4) Uani 1 1 d G U . . .
H11_1 H 0.153571 0.926555 0.352525 0.059 Uiso 1 1 calc R U . . .
C12_1 C 0.1581(3) 0.8567(5) 0.3673(2) 0.049(3) Uani 1 1 d G U . . .
C13_1 C 0.1444(3) 0.7738(5) 0.4510(2) 0.046(4) Uani 1 1 d G U . . .
C14_1 C 0.1606(2) 0.8158(6) 0.4539(2) 0.048(3) Uani 1 1 d G U . . .
C15_1 C 0.1560(3) 0.8507(4) 0.4721(3) 0.051(4) Uani 1 1 d G U . . .
H15_1 H 0.167040 0.879458 0.474133 0.061 Uiso 1 1 calc R U . . .
C16_1 C 0.1353(3) 0.8436(5) 0.4873(2) 0.058(4) Uani 1 1 d G U . . .
C17_1 C 0.1191(2) 0.8016(6) 0.4844(2) 0.054(4) Uani 1 1 d G U . . .
H17_1 H 0.104916 0.796695 0.494807 0.065 Uiso 1 1 calc R U . . .
C18_1 C 0.1237(3) 0.7667(4) 0.4662(3) 0.045(3) Uani 1 1 d G U . . .
C19_1 C 0.0812(2) 0.7172(5) 0.4154(3) 0.039(3) Uani 1 1 d G U . . .
C20_1 C 0.0792(2) 0.7276(5) 0.4403(2) 0.046(3) Uani 1 1 d G U . . .
C21_1 C 0.0565(3) 0.7508(5) 0.44803(17) 0.055(4) Uani 1 1 d G U . . .
H21_1 H 0.055115 0.757926 0.465001 0.066 Uiso 1 1 calc R U . . .
C22_1 C 0.0358(2) 0.7635(5) 0.4310(3) 0.058(4) Uani 1 1 d G U . . .
C23_1 C 0.0379(2) 0.7531(5) 0.4061(2) 0.052(4) Uani 1 1 d G U . . .
H23_1 H 0.023746 0.761801 0.394478 0.062 Uiso 1 1 calc R U . . .
C24_1 C 0.0605(3) 0.7299(5) 0.39837(17) 0.039(3) Uani 1 1 d G U . . .
C25_1 C 0.0493(4) 0.8825(8) 0.3158(4) 0.102(5) Uani 1 1 d D U . . .
C26_1 C 0.0618(4) 0.9254(8) 0.3049(4) 0.116(6) Uani 1 1 d D U . . .
H26A_1 H 0.075561 0.913662 0.294294 0.174 Uiso 1 1 calc R U . . .
H26B_1 H 0.048400 0.944512 0.294968 0.174 Uiso 1 1 calc R U . . .
H26C_1 H 0.069961 0.946783 0.317904 0.174 Uiso 1 1 calc R U . . .
C27_1 C 0.0353(4) 0.8569(7) 0.2953(3) 0.107(6) Uani 1 1 d D U . . .
H27A_1 H 0.048201 0.841365 0.284981 0.161 Uiso 1 1 calc R U . . .
H27B_1 H 0.023738 0.831056 0.301580 0.161 Uiso 1 1 calc R U . . .
H27C_1 H 0.024489 0.881128 0.285482 0.161 Uiso 1 1 calc R U . . .
C28_1 C 0.0298(5) 0.9050(8) 0.3307(3) 0.120(6) Uani 1 1 d D U . . .
H28A_1 H 0.038913 0.922522 0.344653 0.180 Uiso 1 1 calc R U . . .
H28B_1 H 0.019065 0.928959 0.320656 0.180 Uiso 1 1 calc R U . . .
H28C_1 H 0.018313 0.878886 0.336754 0.180 Uiso 1 1 calc R U . . .
C29_1 C 0.1749(3) 0.9898(7) 0.3872(3) 0.066(4) Uani 1 1 d D U . . .
C30_1 C 0.2022(3) 1.0018(8) 0.3821(3) 0.080(5) Uani 1 1 d D U . . .
H30A_1 H 0.206607 0.985245 0.366876 0.120 Uiso 1 1 calc R U . . .
H30B_1 H 0.203979 1.038129 0.380333 0.120 Uiso 1 1 calc R U . . .
H30C_1 H 0.214227 0.990115 0.395801 0.120 Uiso 1 1 calc R U . . .
C31_1 C 0.1584(3) 1.0151(7) 0.3680(3) 0.075(5) Uani 1 1 d D U . . .
H31A_1 H 0.160697 0.998872 0.352098 0.112 Uiso 1 1 calc R U . . .
H31B_1 H 0.139710 1.013107 0.371772 0.112 Uiso 1 1 calc R U . . .
H31C_1 H 0.163771 1.050283 0.367132 0.112 Uiso 1 1 calc R U . . .
C32_1 C 0.1703(4) 1.0159(7) 0.4099(3) 0.070(5) Uani 1 1 d D U . . .
H32A_1 H 0.181009 1.000316 0.423571 0.105 Uiso 1 1 calc R U . . .
H32B_1 H 0.175527 1.051081 0.408445 0.105 Uiso 1 1 calc R U . . .
H32C_1 H 0.151467 1.013905 0.413085 0.105 Uiso 1 1 calc R U . . .
C33_1 C 0.1317(4) 0.8810(7) 0.5085(3) 0.077(4) Uani 1 1 d D U . . .
C34_1 C 0.1504(4) 0.9237(7) 0.5105(4) 0.086(6) Uani 1 1 d D U . . .
H34A_1 H 0.150668 0.940492 0.494464 0.128 Uiso 1 1 calc R U . . .
H34B_1 H 0.144753 0.947399 0.522795 0.128 Uiso 1 1 calc R U . . .
H34C_1 H 0.168309 0.911353 0.515421 0.128 Uiso 1 1 calc R U . . .
C35_1 C 0.1056(3) 0.9054(8) 0.5057(4) 0.094(6) Uani 1 1 d D U . . .
H35A_1 H 0.103253 0.920843 0.489322 0.140 Uiso 1 1 calc R U . . .
H35B_1 H 0.091602 0.880485 0.507487 0.140 Uiso 1 1 calc R U . . .
H35C_1 H 0.104488 0.931311 0.518333 0.140 Uiso 1 1 calc R U . . .
C36_1 C 0.1332(4) 0.8596(7) 0.5330(3) 0.085(6) Uani 1 1 d D U . . .
H36A_1 H 0.150271 0.842544 0.536102 0.127 Uiso 1 1 calc R U . . .
H36B_1 H 0.131559 0.886323 0.545154 0.127 Uiso 1 1 calc R U . . .
H36C_1 H 0.118673 0.835497 0.534309 0.127 Uiso 1 1 calc R U . . .
C37_1 C 0.0089(4) 0.7837(7) 0.4394(3) 0.072(4) Uani 1 1 d D U . . .
C38_1 C -0.0021(4) 0.8263(6) 0.4253(3) 0.079(5) Uani 1 1 d D U . . .
H38A_1 H -0.002962 0.818193 0.407653 0.118 Uiso 1 1 calc R U . . .
H38B_1 H -0.020062 0.833544 0.430224 0.118 Uiso 1 1 calc R U . . .
H38C_1 H 0.009240 0.855692 0.428386 0.118 Uiso 1 1 calc R U . . .
C39_1 C -0.0122(4) 0.7465(6) 0.4372(3) 0.083(6) Uani 1 1 d D U . . .
H39A_1 H -0.013991 0.733756 0.420315 0.125 Uiso 1 1 calc R U . . .
H39B_1 H -0.007848 0.718716 0.448592 0.125 Uiso 1 1 calc R U . . .
H39C_1 H -0.029009 0.761813 0.441355 0.125 Uiso 1 1 calc R U . . .
C40_1 C 0.0094(4) 0.7991(7) 0.4650(3) 0.084(6) Uani 1 1 d D U . . .
H40A_1 H 0.023180 0.824556 0.468258 0.126 Uiso 1 1 calc R U . . .
H40B_1 H -0.007976 0.813172 0.468449 0.126 Uiso 1 1 calc R U . . .
H40C_1 H 0.013184 0.770074 0.475686 0.126 Uiso 1 1 calc R U . . .
O14_1 O 0.2003(3) 0.7181(5) 0.3559(2) 0.051(4) Uani 1 1 d . U . . .
C41_1 C 0.2184(5) 0.7109(8) 0.3713(5) 0.048(4) Uani 1 1 d . U . . .
O15_1 O 0.2162(3) 0.7126(5) 0.3949(2) 0.049(4) Uani 1 1 d . U . . .
C42_1 C 0.2471(2) 0.6993(5) 0.3656(3) 0.052(4) Uani 1 1 d G U . . .
C43_1 C 0.2526(2) 0.6956(5) 0.3410(2) 0.052(4) Uani 1 1 d G U . . .
H43_1 H 0.238834 0.700664 0.328447 0.062 Uiso 1 1 calc R U . . .
C44_1 C 0.2782(3) 0.6846(5) 0.33475(18) 0.047(4) Uani 1 1 d G U . . .
H44_1 H 0.281997 0.682036 0.317922 0.056 Uiso 1 1 calc R U . . .
C45_1 C 0.2984(2) 0.6772(5) 0.3531(3) 0.045(4) Uani 1 1 d DG U . . .
C46_1 C 0.2929(2) 0.6809(5) 0.3777(2) 0.052(4) Uani 1 1 d G U . . .
H46_1 H 0.306614 0.675890 0.390304 0.062 Uiso 1 1 calc R U . . .
C47_1 C 0.2672(3) 0.6920(5) 0.38400(18) 0.055(4) Uani 1 1 d G U . . .
H47_1 H 0.263451 0.694519 0.400830 0.066 Uiso 1 1 calc R U . . .
C48_1 C 0.3268(3) 0.6682(8) 0.3476(5) 0.045(4) Uani 1 1 d D U . . .
O16_1 O 0.3440(3) 0.6641(5) 0.3655(2) 0.053(4) Uani 1 1 d . U . . .
O17_1 O 0.3307(2) 0.6662(5) 0.3248(2) 0.044(3) Uani 1 1 d . U . . .
O18_1 O 0.1043(3) 0.5906(5) 0.3835(2) 0.051(4) Uani 1 1 d . U . . .
C49_1 C 0.1091(5) 0.5706(9) 0.4036(5) 0.052(4) Uani 1 1 d . U . . .
O19_1 O 0.1204(3) 0.5891(5) 0.4238(2) 0.047(4) Uani 1 1 d . U . . .
C50_1 C 0.1032(3) 0.5152(4) 0.4065(3) 0.052(4) Uani 1 1 d G U . . .
C51_1 C 0.0938(3) 0.4895(5) 0.3855(2) 0.055(4) Uani 1 1 d G U . . .
H51_1 H 0.090421 0.507022 0.370417 0.066 Uiso 1 1 calc R U . . .
C52_1 C 0.0892(3) 0.4383(5) 0.3866(2) 0.056(4) Uani 1 1 d G U . . .
H52_1 H 0.082765 0.420711 0.372203 0.067 Uiso 1 1 calc R U . . .
C53_1 C 0.0941(3) 0.4127(4) 0.4086(3) 0.053(4) Uani 1 1 d G U . . .
C54_1 C 0.1036(3) 0.4383(5) 0.4297(2) 0.060(4) Uani 1 1 d G U . . .
H54_1 H 0.106920 0.420834 0.444756 0.072 Uiso 1 1 calc R U . . .
C55_1 C 0.1081(3) 0.4896(5) 0.4286(2) 0.056(4) Uani 1 1 d G U . . .
H55_1 H 0.114577 0.507145 0.442971 0.067 Uiso 1 1 calc R U . . .
C56_1 C 0.0888(4) 0.3581(9) 0.4079(5) 0.051(4) Uani 1 1 d . U . . .
O20_1 O 0.0804(3) 0.3335(5) 0.3898(2) 0.047(4) Uani 1 1 d . U . . .
O21_1 O 0.0937(3) 0.3339(5) 0.4288(2) 0.051(4) Uani 1 1 d . U . . .
O1_2 O 0.3020(2) 0.4135(3) 0.5225(4) 0.042(3) Uani 0.817(16) 1 d D U P B 1
Cl1_2 Cl 0.29801(10) 0.41309(19) 0.51099(10) 0.042(3) Uani 0.183(16) 1 d D U P
B 2
Fe1_2 Fe 0.26656(6) 0.42822(12) 0.54669(5) 0.0386(10) Uani 1 1 d D U . . .
Fe2_2 Fe 0.31461(7) 0.49214(12) 0.53454(5) 0.0441(10) Uani 1 1 d D U . . .
Fe3_2 Fe 0.34745(7) 0.39728(12) 0.52693(6) 0.0503(11) Uani 1 1 d D U . . .
Fe4_2 Fe 0.29857(7) 0.33330(11) 0.53785(5) 0.0444(10) Uani 1 1 d D U . . .
O2_2 O 0.2406(2) 0.4412(4) 0.5760(2) 0.042(3) Uani 1 1 d . U . . .
S1_2 S 0.24970(12) 0.4420(2) 0.60082(11) 0.0513(17) Uani 1 1 d . U . . .
O3_2 O 0.2308(3) 0.4505(5) 0.6182(2) 0.057(4) Uani 1 1 d . U . . .
O4_2 O 0.3295(2) 0.5594(5) 0.5517(2) 0.045(3) Uani 1 1 d . U . . .
S2_2 S 0.33648(12) 0.5599(2) 0.57776(11) 0.0512(17) Uani 1 1 d . U . . .
O5_2 O 0.3468(3) 0.6078(5) 0.5867(2) 0.057(4) Uani 1 1 d . U . . .
O6_2 O 0.3886(3) 0.3844(5) 0.5392(2) 0.056(3) Uani 1 1 d . U . . .
S3_2 S 0.39570(12) 0.3831(2) 0.56541(11) 0.0564(17) Uani 1 1 d . U . . .
O7_2 O 0.4225(3) 0.3738(5) 0.5720(2) 0.058(4) Uani 1 1 d . U . . .
O8_2 O 0.2982(3) 0.2650(5) 0.5588(2) 0.051(3) Uani 1 1 d . U . . .
S4_2 S 0.30703(12) 0.2654(2) 0.58397(11) 0.0543(17) Uani 1 1 d . U . . .
O9_2 O 0.3048(3) 0.2180(5) 0.5946(2) 0.059(4) Uani 1 1 d . U . . .
O10_2 O 0.2822(2) 0.3683(4) 0.5682(2) 0.042(3) Uani 1 1 d . U . . .
O11_2 O 0.2944(2) 0.4773(4) 0.5669(2) 0.041(3) Uani 1 1 d . U . . .
O12_2 O 0.3478(2) 0.4563(5) 0.5535(2) 0.045(3) Uani 1 1 d . U . . .
O13_2 O 0.3365(2) 0.3497(5) 0.5564(2) 0.048(3) Uani 1 1 d . U . . .
C1_2 C 0.2800(3) 0.3536(5) 0.59254(18) 0.044(3) Uani 1 1 d G U . . .
C2_2 C 0.2669(3) 0.3839(4) 0.6086(3) 0.045(3) Uani 1 1 d G U . . .
C3_2 C 0.2644(3) 0.3686(5) 0.6328(2) 0.054(4) Uani 1 1 d G U . . .
H3_2 H 0.255436 0.389314 0.643713 0.065 Uiso 1 1 calc R U . . .
C4_2 C 0.2751(3) 0.3231(6) 0.64087(18) 0.069(4) Uani 1 1 d G U . . .
C5_2 C 0.2883(3) 0.2928(4) 0.6248(3) 0.065(4) Uani 1 1 d G U . . .
H5_2 H 0.295593 0.261730 0.630386 0.077 Uiso 1 1 calc R U . . .
C6_2 C 0.2907(3) 0.3081(5) 0.6007(2) 0.051(3) Uani 1 1 d G U . . .
C7_2 C 0.2931(3) 0.5025(5) 0.5886(2) 0.044(4) Uani 1 1 d G U . . .
C8_2 C 0.3103(2) 0.5422(5) 0.5942(2) 0.046(3) Uani 1 1 d G U . . .
C9_2 C 0.3080(3) 0.5696(4) 0.6157(3) 0.052(4) Uani 1 1 d G U . . .
H9_2 H 0.319716 0.596717 0.619549 0.062 Uiso 1 1 calc R U . . .
C10_2 C 0.2885(3) 0.5572(5) 0.6316(2) 0.064(4) Uani 1 1 d G U . . .
C11_2 C 0.2713(2) 0.5175(5) 0.6260(2) 0.049(4) Uani 1 1 d G U . . .
H11_2 H 0.258004 0.509111 0.636850 0.059 Uiso 1 1 calc R U . . .
C12_2 C 0.2736(3) 0.4901(4) 0.6045(3) 0.046(3) Uani 1 1 d G U . . .
C13_2 C 0.3645(3) 0.4712(6) 0.5716(2) 0.045(4) Uani 1 1 d G U . . .
C14_2 C 0.3613(2) 0.5163(5) 0.5838(3) 0.049(3) Uani 1 1 d G U . . .
C15_2 C 0.3798(3) 0.5309(4) 0.6025(2) 0.058(4) Uani 1 1 d G U . . .
H15_2 H 0.377690 0.561724 0.610799 0.069 Uiso 1 1 calc R U . . .
C16_2 C 0.4015(3) 0.5004(6) 0.6090(2) 0.069(4) Uani 1 1 d G U . . .
C17_2 C 0.4047(2) 0.4552(5) 0.5968(3) 0.057(4) Uani 1 1 d G U . . .
H17_2 H 0.419508 0.434379 0.601205 0.068 Uiso 1 1 calc R U . . .
C18_2 C 0.3862(3) 0.4406(4) 0.5781(2) 0.051(3) Uani 1 1 d G U . . .
C19_2 C 0.3516(3) 0.3245(5) 0.5745(2) 0.051(4) Uani 1 1 d G U . . .
C20_2 C 0.3785(3) 0.3355(5) 0.5781(3) 0.056(4) Uani 1 1 d G U . . .
C21_2 C 0.3947(2) 0.3066(6) 0.5942(3) 0.076(4) Uani 1 1 d G U . . .
H21_2 H 0.413149 0.314126 0.596689 0.091 Uiso 1 1 calc R U . . .
C22_2 C 0.3840(3) 0.2668(6) 0.6067(2) 0.094(4) Uani 1 1 d G U . . .
C23_2 C 0.3571(3) 0.2559(5) 0.6031(3) 0.075(4) Uani 1 1 d G U . . .
H23_2 H 0.349751 0.228688 0.611639 0.090 Uiso 1 1 calc R U . . .
C24_2 C 0.3409(2) 0.2847(6) 0.5870(3) 0.058(4) Uani 1 1 d G U . . .
C25_2 C 0.2709(4) 0.3007(8) 0.6673(4) 0.105(5) Uani 1 1 d D U . . .
C26_2 C 0.2441(4) 0.2876(9) 0.6726(4) 0.115(6) Uani 1 1 d D U . . .
H26A_2 H 0.237121 0.262324 0.660817 0.173 Uiso 1 1 calc R U . . .
H26B_2 H 0.244082 0.274011 0.689366 0.173 Uiso 1 1 calc R U . . .
H26C_2 H 0.232782 0.317484 0.671325 0.173 Uiso 1 1 calc R U . . .
C27_2 C 0.2795(5) 0.3378(7) 0.6854(4) 0.127(6) Uani 1 1 d D U . . .
H27A_2 H 0.297677 0.348205 0.682706 0.191 Uiso 1 1 calc R U . . .
H27B_2 H 0.267618 0.366857 0.683898 0.191 Uiso 1 1 calc R U . . .
H27C_2 H 0.278918 0.323384 0.701939 0.191 Uiso 1 1 calc R U . . .
C28_2 C 0.2859(4) 0.2549(8) 0.6735(4) 0.118(6) Uani 1 1 d D U . . .
H28A_2 H 0.280630 0.228595 0.661563 0.177 Uiso 1 1 calc R U . . .
H28B_2 H 0.304961 0.261511 0.672984 0.177 Uiso 1 1 calc R U . . .
H28C_2 H 0.282080 0.243811 0.690067 0.177 Uiso 1 1 calc R U . . .
C29_2 C 0.2853(4) 0.5909(7) 0.6545(4) 0.090(4) Uani 1 1 d D U . . .
C30_2 C 0.2851(4) 0.6439(7) 0.6478(4) 0.099(6) Uani 1 1 d D U . . .
H30A_2 H 0.269943 0.650640 0.636014 0.148 Uiso 1 1 calc R U . . .
H30B_2 H 0.283566 0.664405 0.662563 0.148 Uiso 1 1 calc R U . . .
H30C_2 H 0.301658 0.652309 0.640229 0.148 Uiso 1 1 calc R U . . .
C31_2 C 0.2612(4) 0.5850(8) 0.6677(4) 0.094(6) Uani 1 1 d D U . . .
H31A_2 H 0.245548 0.589254 0.656145 0.141 Uiso 1 1 calc R U . . .
H31B_2 H 0.260860 0.551483 0.675011 0.141 Uiso 1 1 calc R U . . .
H31C_2 H 0.260865 0.610274 0.680717 0.141 Uiso 1 1 calc R U . . .
C32_2 C 0.3082(4) 0.5845(8) 0.6718(4) 0.098(6) Uani 1 1 d D U . . .
H32A_2 H 0.324519 0.588372 0.663165 0.147 Uiso 1 1 calc R U . . .
H32B_2 H 0.307777 0.609775 0.684825 0.147 Uiso 1 1 calc R U . . .
H32C_2 H 0.307771 0.550984 0.679119 0.147 Uiso 1 1 calc R U . . .
C33_2 C 0.4208(4) 0.5195(8) 0.6296(4) 0.100(5) Uani 1 1 d D U . . .
C34_2 C 0.4307(4) 0.5689(7) 0.6217(4) 0.111(6) Uani 1 1 d D U . . .
H34A_2 H 0.438204 0.565551 0.605668 0.166 Uiso 1 1 calc R U . . .
H34B_2 H 0.415938 0.592901 0.620453 0.166 Uiso 1 1 calc R U . . .
H34C_2 H 0.444452 0.580962 0.633883 0.166 Uiso 1 1 calc R U . . .
C35_2 C 0.4101(4) 0.5272(9) 0.6532(4) 0.110(6) Uani 1 1 d D U . . .
H35A_2 H 0.393976 0.547699 0.651096 0.165 Uiso 1 1 calc R U . . .
H35B_2 H 0.405702 0.494723 0.660283 0.165 Uiso 1 1 calc R U . . .
H35C_2 H 0.423292 0.544324 0.664226 0.165 Uiso 1 1 calc R U . . .
C36_2 C 0.4444(4) 0.4891(8) 0.6338(4) 0.114(6) Uani 1 1 d D U . . .
H36A_2 H 0.452341 0.483016 0.618148 0.171 Uiso 1 1 calc R U . . .
H36B_2 H 0.457265 0.506664 0.645090 0.171 Uiso 1 1 calc R U . . .
H36C_2 H 0.439675 0.457062 0.641148 0.171 Uiso 1 1 calc R U . . .
C37_2 C 0.4027(4) 0.2415(9) 0.6275(4) 0.131(5) Uani 1 1 d D U . . .
C38_2 C 0.4043(5) 0.1937(9) 0.6155(4) 0.150(7) Uani 1 1 d D U . . .
H38A_2 H 0.411945 0.198194 0.599527 0.225 Uiso 1 1 calc R U . . .
H38B_2 H 0.415682 0.171197 0.625786 0.225 Uiso 1 1 calc R U . . .
H38C_2 H 0.386494 0.179228 0.612950 0.225 Uiso 1 1 calc R U . . .
C39_2 C 0.3915(4) 0.2351(10) 0.6510(4) 0.140(7) Uani 1 1 d D U . . .
H39A_2 H 0.390394 0.267712 0.659104 0.211 Uiso 1 1 calc R U . . .
H39B_2 H 0.373644 0.220660 0.648470 0.211 Uiso 1 1 calc R U . . .
H39C_2 H 0.402832 0.212628 0.661306 0.211 Uiso 1 1 calc R U . . .
C40_2 C 0.4301(4) 0.2581(9) 0.6334(5) 0.141(7) Uani 1 1 d D U . . .
H40A_2 H 0.429918 0.290696 0.641639 0.211 Uiso 1 1 calc R U . . .
H40B_2 H 0.439339 0.233603 0.644257 0.211 Uiso 1 1 calc R U . . .
H40C_2 H 0.439265 0.261148 0.618134 0.211 Uiso 1 1 calc R U . . .
O14_2 O 0.2497(3) 0.4863(5) 0.5275(2) 0.046(4) Uani 1 1 d . U . . .
C41_2 C 0.2609(5) 0.5231(9) 0.5172(4) 0.042(4) Uani 1 1 d . U . . .
O15_2 O 0.2842(3) 0.5314(5) 0.5179(2) 0.042(3) Uani 1 1 d . U . . .
C42_2 C 0.2402(3) 0.5530(5) 0.5012(2) 0.042(4) Uani 1 1 d G U . . .
C43_2 C 0.2130(3) 0.5446(4) 0.4988(2) 0.047(4) Uani 1 1 d G U . . .
H43_2 H 0.205360 0.518213 0.507659 0.057 Uiso 1 1 calc R U . . .
C44_2 C 0.19681(19) 0.5748(5) 0.4833(2) 0.050(4) Uani 1 1 d G U . . .
H44_2 H 0.178178 0.569090 0.481590 0.060 Uiso 1 1 calc R U . . .
C45_2 C 0.2079(3) 0.6134(5) 0.4703(2) 0.047(4) Uani 1 1 d G U . . .
C46_2 C 0.2352(3) 0.6218(4) 0.4727(2) 0.052(4) Uani 1 1 d G U . . .
H46_2 H 0.242790 0.648197 0.463812 0.063 Uiso 1 1 calc R U . . .
C47_2 C 0.2513(2) 0.5916(5) 0.4882(2) 0.051(4) Uani 1 1 d G U . . .
H47_2 H 0.269974 0.597320 0.489880 0.061 Uiso 1 1 calc R U . . .
C48_2 C 0.1908(5) 0.6387(9) 0.4526(4) 0.045(4) Uani 1 1 d . U . . .
O16_2 O 0.1671(3) 0.6289(5) 0.4491(2) 0.040(3) Uani 1 1 d . U . . .
O17_2 O 0.2011(2) 0.6762(5) 0.4396(2) 0.045(3) Uani 1 1 d . U . . .
O18_2 O 0.3145(3) 0.2948(5) 0.5081(2) 0.053(4) Uani 1 1 d . U . . .
C49_2 C 0.3356(5) 0.3042(9) 0.4989(4) 0.049(4) Uani 1 1 d . U . . .
O19_2 O 0.3508(3) 0.3379(5) 0.5027(2) 0.049(4) Uani 1 1 d . U . . .
C50_2 C 0.3403(3) 0.2704(5) 0.4770(2) 0.049(4) Uani 1 1 d G U . . .
C51_2 C 0.3235(2) 0.2301(5) 0.4713(2) 0.051(4) Uani 1 1 d G U . . .
H51_2 H 0.308983 0.223603 0.481091 0.062 Uiso 1 1 calc R U . . .
C52_2 C 0.3280(3) 0.1994(4) 0.4514(2) 0.055(4) Uani 1 1 d G U . . .
H52_2 H 0.316536 0.171888 0.447553 0.066 Uiso 1 1 calc R U . . .
C53_2 C 0.3493(3) 0.2089(5) 0.43713(19) 0.052(4) Uani 1 1 d DG U . . .
C54_2 C 0.3661(2) 0.2492(5) 0.4428(2) 0.052(4) Uani 1 1 d G U . . .
H54_2 H 0.380671 0.255682 0.433003 0.062 Uiso 1 1 calc R U . . .
C55_2 C 0.3616(3) 0.2799(4) 0.4627(2) 0.053(4) Uani 1 1 d G U . . .
H55_2 H 0.373119 0.307398 0.466542 0.064 Uiso 1 1 calc R U . . .
C56_2 C 0.3559(5) 0.1772(8) 0.4155(3) 0.053(4) Uani 1 1 d D U . . .
O20_2 O 0.3385(3) 0.1417(5) 0.4095(2) 0.047(4) Uani 1 1 d . U . . .
O21_2 O 0.3753(3) 0.1889(5) 0.4024(2) 0.051(4) Uani 1 1 d . U . . .
Cl1_3 Cl 0.20085(10) 0.41104(19) 0.23076(10) 0.045(4) Uani 0.229(15) 1 d D U P
C 2
O1_3 O 0.1967(2) 0.4104(3) 0.2193(4) 0.044(3) Uani 0.771(15) 1 d D U P C 1
Fe1_3 Fe 0.15106(6) 0.42342(12) 0.21513(5) 0.0459(10) Uani 1 1 d D U . . .
Fe2_3 Fe 0.19869(7) 0.49062(12) 0.20370(5) 0.0504(11) Uani 1 1 d D U . . .
Fe3_3 Fe 0.23182(7) 0.39498(12) 0.19488(5) 0.0428(10) Uani 1 1 d D U . . .
Fe4_3 Fe 0.18550(7) 0.32952(12) 0.20851(5) 0.0436(10) Uani 1 1 d D U . . .
O2_3 O 0.1968(3) 0.5561(5) 0.1822(2) 0.064(4) Uani 1 1 d . U . . .
S1_3 S 0.18748(14) 0.5539(2) 0.15599(11) 0.0676(19) Uani 1 1 d . U . . .
O3_3 O 0.1867(3) 0.6016(6) 0.1437(2) 0.075(4) Uani 1 1 d . U . . .
O4_3 O 0.1097(3) 0.4373(5) 0.2017(2) 0.065(4) Uani 1 1 d . U . . .
S2_3 S 0.10232(13) 0.4307(2) 0.17779(11) 0.0594(18) Uani 1 1 d . U . . .
O5_3 O 0.0765(3) 0.4391(5) 0.1720(2) 0.062(4) Uani 1 1 d . U . . .
O6_3 O 0.1753(3) 0.2601(4) 0.1918(2) 0.048(3) Uani 1 1 d . U . . .
S3_3 S 0.16351(13) 0.2600(2) 0.16651(10) 0.0598(18) Uani 1 1 d . U . . .
O7_3 O 0.1569(3) 0.2104(6) 0.1566(2) 0.066(4) Uani 1 1 d . U . . .
O8_3 O 0.2565(3) 0.3831(5) 0.1659(2) 0.052(3) Uani 1 1 d . U . . .
S4_3 S 0.24780(13) 0.3819(2) 0.14076(11) 0.0585(17) Uani 1 1 d . U . . .
O9_3 O 0.2674(3) 0.3725(5) 0.1236(2) 0.061(4) Uani 1 1 d . U . . .
O10_3 O 0.2144(3) 0.4534(5) 0.1722(2) 0.050(4) Uani 1 1 d . U . . .
O11_3 O 0.1593(3) 0.4732(5) 0.1872(2) 0.058(4) Uani 1 1 d . U . . .
O12_3 O 0.1517(3) 0.3644(5) 0.1882(2) 0.053(4) Uani 1 1 d . U . . .
O13_3 O 0.2060(2) 0.3439(4) 0.1767(2) 0.041(3) Uani 1 1 d . U . . .
C1_3 C 0.2180(3) 0.4696(6) 0.14881(19) 0.055(4) Uani 1 1 d G U . . .
C2_3 C 0.2327(3) 0.4396(4) 0.1338(3) 0.059(4) Uani 1 1 d G U . . .
C3_3 C 0.2377(3) 0.4555(6) 0.1103(2) 0.070(4) Uani 1 1 d G U . . .
H3_3 H 0.247742 0.435025 0.100052 0.084 Uiso 1 1 calc R U . . .
C4_3 C 0.2280(3) 0.5014(6) 0.10166(19) 0.083(4) Uani 1 1 d G U . . .
C5_3 C 0.2133(3) 0.5314(5) 0.1166(3) 0.072(4) Uani 1 1 d G U . . .
H5_3 H 0.206648 0.562774 0.110734 0.087 Uiso 1 1 calc R U . . .
C6_3 C 0.2083(3) 0.5155(5) 0.1402(2) 0.065(4) Uani 1 1 d G U . . .
C7_3 C 0.1453(3) 0.4900(6) 0.1670(2) 0.057(4) Uani 1 1 d G U . . .
C8_3 C 0.1573(2) 0.5230(5) 0.1514(3) 0.064(4) Uani 1 1 d G U . . .
C9_3 C 0.1439(3) 0.5379(5) 0.1295(3) 0.068(4) Uani 1 1 d G U . . .
H9_3 H 0.152112 0.560470 0.118787 0.081 Uiso 1 1 calc R U . . .
C10_3 C 0.1185(3) 0.5198(5) 0.1231(2) 0.070(4) Uani 1 1 d G U . . .
C11_3 C 0.1065(2) 0.4868(5) 0.1387(3) 0.063(4) Uani 1 1 d G U . . .
H11_3 H 0.089154 0.474455 0.134383 0.076 Uiso 1 1 calc R U . . .
C12_3 C 0.1199(3) 0.4719(5) 0.1607(2) 0.058(4) Uani 1 1 d G U . . .
C13_3 C 0.1319(3) 0.3450(7) 0.1738(2) 0.061(4) Uani 1 1 d G U . . .
C14_3 C 0.1078(4) 0.3700(5) 0.1699(3) 0.069(4) Uani 1 1 d G U . . .
C15_3 C 0.0869(3) 0.3476(7) 0.1559(3) 0.090(5) Uani 1 1 d G U . . .
H15_3 H 0.070469 0.364697 0.153244 0.108 Uiso 1 1 calc R U . . .
C16_3 C 0.0902(3) 0.3003(7) 0.1459(3) 0.104(4) Uani 1 1 d G U . . .
C17_3 C 0.1143(4) 0.2754(5) 0.1498(3) 0.086(5) Uani 1 1 d G U . . .
H17_3 H 0.116527 0.243070 0.142943 0.104 Uiso 1 1 calc R U . . .
C18_3 C 0.1352(3) 0.2977(7) 0.1638(3) 0.066(4) Uani 1 1 d G U . . .
C19_3 C 0.2046(3) 0.3236(5) 0.15324(19) 0.048(4) Uani 1 1 d G U . . .
C20_3 C 0.1861(3) 0.2867(5) 0.1464(2) 0.050(3) Uani 1 1 d G U . . .
C21_3 C 0.1861(3) 0.2647(5) 0.1233(3) 0.058(4) Uani 1 1 d G U . . .
H21_3 H 0.173503 0.239495 0.118615 0.070 Uiso 1 1 calc R U . . .
C22_3 C 0.2046(3) 0.2798(5) 0.10690(18) 0.066(4) Uani 1 1 d G U . . .
C23_3 C 0.2231(3) 0.3167(5) 0.1137(2) 0.059(4) Uani 1 1 d G U . . .
H23_3 H 0.235709 0.326998 0.102512 0.071 Uiso 1 1 calc R U . . .
C24_3 C 0.2231(3) 0.3386(5) 0.1369(3) 0.053(3) Uani 1 1 d G U . . .
C25_3 C 0.2319(4) 0.5252(8) 0.0753(4) 0.109(5) Uani 1 1 d D U . . .
C26_3 C 0.2456(4) 0.5734(8) 0.0752(4) 0.123(6) Uani 1 1 d D U . . .
H26A_3 H 0.235888 0.597808 0.084655 0.184 Uiso 1 1 calc R U . . .
H26B_3 H 0.263677 0.569542 0.082785 0.184 Uiso 1 1 calc R U . . .
H26C_3 H 0.246372 0.585109 0.058245 0.184 Uiso 1 1 calc R U . . .
C27_3 C 0.2480(4) 0.4928(8) 0.0610(4) 0.125(6) Uani 1 1 d D U . . .
H27A_3 H 0.265185 0.486905 0.070054 0.187 Uiso 1 1 calc R U . . .
H27B_3 H 0.238834 0.460768 0.058067 0.187 Uiso 1 1 calc R U . . .
H27C_3 H 0.250888 0.508781 0.045188 0.187 Uiso 1 1 calc R U . . .
C28_3 C 0.2067(4) 0.5330(9) 0.0614(4) 0.115(6) Uani 1 1 d D U . . .
H28A_3 H 0.195418 0.554904 0.070714 0.172 Uiso 1 1 calc R U . . .
H28B_3 H 0.209843 0.548774 0.045567 0.172 Uiso 1 1 calc R U . . .
H28C_3 H 0.197789 0.500761 0.058445 0.172 Uiso 1 1 calc R U . . .
C29_3 C 0.1054(4) 0.5313(7) 0.0968(3) 0.081(4) Uani 1 1 d D U . . .
C30_3 C 0.0801(4) 0.5064(7) 0.0912(4) 0.090(6) Uani 1 1 d D U . . .
H30A_3 H 0.082543 0.470081 0.092252 0.135 Uiso 1 1 calc R U . . .
H30B_3 H 0.067380 0.517086 0.102993 0.135 Uiso 1 1 calc R U . . .
H30C_3 H 0.073226 0.515388 0.074459 0.135 Uiso 1 1 calc R U . . .
C31_3 C 0.1220(4) 0.5205(7) 0.0763(3) 0.085(6) Uani 1 1 d D U . . .
H31A_3 H 0.139406 0.536615 0.079337 0.127 Uiso 1 1 calc R U . . .
H31B_3 H 0.124464 0.484188 0.074905 0.127 Uiso 1 1 calc R U . . .
H31C_3 H 0.113345 0.533373 0.060923 0.127 Uiso 1 1 calc R U . . .
C32_3 C 0.1000(4) 0.5850(6) 0.0947(4) 0.085(6) Uani 1 1 d D U . . .
H32A_3 H 0.116498 0.603790 0.098330 0.127 Uiso 1 1 calc R U . . .
H32B_3 H 0.092828 0.592797 0.077964 0.127 Uiso 1 1 calc R U . . .
H32C_3 H 0.086982 0.594495 0.106499 0.127 Uiso 1 1 calc R U . . .
C33_3 C 0.0662(4) 0.2658(9) 0.1372(4) 0.130(5) Uani 1 1 d D U . . .
C34_3 C 0.0706(5) 0.2556(10) 0.1118(4) 0.138(7) Uani 1 1 d D U . . .
H34A_3 H 0.088364 0.241029 0.110693 0.207 Uiso 1 1 calc R U . . .
H34B_3 H 0.057177 0.231929 0.105000 0.207 Uiso 1 1 calc R U . . .
H34C_3 H 0.069377 0.286838 0.102334 0.207 Uiso 1 1 calc R U . . .
C35_3 C 0.0400(4) 0.2873(9) 0.1391(4) 0.128(7) Uani 1 1 d D U . . .
H35A_3 H 0.037111 0.294064 0.156376 0.192 Uiso 1 1 calc R U . . .
H35B_3 H 0.038669 0.318608 0.129681 0.192 Uiso 1 1 calc R U . . .
H35C_3 H 0.026469 0.263699 0.132348 0.192 Uiso 1 1 calc R U . . .
C36_3 C 0.0648(5) 0.2165(9) 0.1488(4) 0.145(7) Uani 1 1 d D U . . .
H36A_3 H 0.061724 0.220581 0.166310 0.217 Uiso 1 1 calc R U . . .
H36B_3 H 0.050097 0.197270 0.140719 0.217 Uiso 1 1 calc R U . . .
H36C_3 H 0.081528 0.198582 0.147205 0.217 Uiso 1 1 calc R U . . .
C37_3 C 0.2049(4) 0.2508(7) 0.0819(3) 0.087(4) Uani 1 1 d D U . . .
C38_3 C 0.1789(3) 0.2554(8) 0.0687(3) 0.092(6) Uani 1 1 d D U . . .
H38A_3 H 0.174317 0.290917 0.066680 0.138 Uiso 1 1 calc R U . . .
H38B_3 H 0.179398 0.239755 0.052417 0.138 Uiso 1 1 calc R U . . .
H38C_3 H 0.165466 0.238669 0.077990 0.138 Uiso 1 1 calc R U . . .
C39_3 C 0.2110(4) 0.1981(7) 0.0845(3) 0.092(6) Uani 1 1 d D U . . .
H39A_3 H 0.198393 0.182396 0.095149 0.138 Uiso 1 1 calc R U . . .
H39B_3 H 0.209505 0.182137 0.068280 0.138 Uiso 1 1 calc R U . . .
H39C_3 H 0.229108 0.194034 0.091912 0.138 Uiso 1 1 calc R U . . .
C40_3 C 0.2242(4) 0.2714(7) 0.0661(4) 0.097(6) Uani 1 1 d D U . . .
H40A_3 H 0.220884 0.307268 0.063785 0.146 Uiso 1 1 calc R U . . .
H40B_3 H 0.242151 0.266313 0.073741 0.146 Uiso 1 1 calc R U . . .
H40C_3 H 0.222548 0.254416 0.050109 0.146 Uiso 1 1 calc R U . . .
O14_3 O 0.1485(3) 0.4781(5) 0.2408(2) 0.055(4) Uani 1 1 d . U . . .
C41_3 C 0.1631(5) 0.5177(9) 0.2452(4) 0.053(4) Uani 1 1 d . U . . .
O15_3 O 0.1833(3) 0.5296(5) 0.2329(2) 0.052(4) Uani 1 1 d . U . . .
C42_3 C 0.1576(3) 0.5522(5) 0.2646(2) 0.053(4) Uani 1 1 d G U . . .
C43_3 C 0.1729(2) 0.5943(5) 0.2705(2) 0.057(4) Uani 1 1 d G U . . .
H43_3 H 0.187546 0.602516 0.261044 0.069 Uiso 1 1 calc R U . . .
C44_3 C 0.1669(3) 0.6245(4) 0.2901(3) 0.056(4) Uani 1 1 d G U . . .
H44_3 H 0.177326 0.653342 0.294143 0.067 Uiso 1 1 calc R U . . .
C45_3 C 0.1455(3) 0.6126(5) 0.3039(2) 0.049(4) Uani 1 1 d G U . . .
C46_3 C 0.1302(2) 0.5704(5) 0.2980(2) 0.054(4) Uani 1 1 d G U . . .
H46_3 H 0.115571 0.562247 0.307392 0.065 Uiso 1 1 calc R U . . .
C47_3 C 0.1363(3) 0.5402(4) 0.2783(2) 0.053(4) Uani 1 1 d G U . . .
H47_3 H 0.125790 0.511421 0.274293 0.063 Uiso 1 1 calc R U . . .
C48_3 C 0.1394(5) 0.6423(9) 0.3270(4) 0.050(4) Uani 1 1 d . U . . .
O16_3 O 0.1556(3) 0.6794(5) 0.3317(2) 0.050(3) Uani 1 1 d . U . . .
O17_3 O 0.1211(3) 0.6304(5) 0.3391(2) 0.051(4) Uani 1 1 d . U . . .
O18_3 O 0.2174(3) 0.2933(5) 0.2257(2) 0.043(3) Uani 1 1 d . U . . .
C49_3 C 0.2413(5) 0.3029(9) 0.2264(4) 0.042(4) Uani 1 1 d . U . . .
O19_3 O 0.2515(2) 0.3403(4) 0.2149(2) 0.035(3) Uani 1 1 d . U . . .
C50_3 C 0.2593(3) 0.2698(5) 0.2415(2) 0.045(4) Uani 1 1 d G U . . .
C51_3 C 0.2862(3) 0.2811(4) 0.2430(2) 0.050(4) Uani 1 1 d G U . . .
H51_3 H 0.292605 0.308163 0.233644 0.061 Uiso 1 1 calc R U . . .
C52_3 C 0.3039(2) 0.2530(5) 0.2580(2) 0.052(4) Uani 1 1 d G U . . .
H52_3 H 0.322302 0.260774 0.259042 0.062 Uiso 1 1 calc R U . . .
C53_3 C 0.2945(3) 0.2135(5) 0.2717(2) 0.050(4) Uani 1 1 d G U . . .
C54_3 C 0.2676(3) 0.2021(4) 0.2702(2) 0.056(4) Uani 1 1 d G U . . .
H54_3 H 0.261202 0.175045 0.279521 0.068 Uiso 1 1 calc R U . . .
C55_3 C 0.2499(2) 0.2302(5) 0.2551(2) 0.056(4) Uani 1 1 d G U . . .
H55_3 H 0.231505 0.222433 0.254123 0.067 Uiso 1 1 calc R U . . .
C56_3 C 0.3101(5) 0.1791(9) 0.2874(4) 0.048(4) Uani 1 1 d . U . . .
O20_3 O 0.3353(3) 0.1905(5) 0.2910(2) 0.049(4) Uani 1 1 d . U . . .
O21_3 O 0.3028(3) 0.1454(5) 0.2992(2) 0.051(4) Uani 1 1 d . U . . .
Cl1_4 Cl 0.12580(11) 0.24773(19) 0.40008(9) 0.038(3) Uani 0.227(14) 1 d D U P D
2
O1_4 O 0.1157(3) 0.2317(5) 0.40309(18) 0.035(3) Uani 0.773(14) 1 d D U P D 1
Fe1_4 Fe 0.07701(6) 0.25928(11) 0.38245(5) 0.0379(10) Uani 1 1 d D U . . .
Fe2_4 Fe 0.09706(6) 0.26038(12) 0.43756(5) 0.0408(10) Uani 1 1 d D U . . .
Fe3_4 Fe 0.13283(6) 0.17009(11) 0.42844(5) 0.0395(10) Uani 1 1 d D U . . .
Fe4_4 Fe 0.11292(6) 0.16812(11) 0.37436(5) 0.0381(10) Uani 1 1 d D U . . .
O2_4 O 0.0385(3) 0.2691(5) 0.3684(2) 0.045(3) Uani 1 1 d . U . . .
S1_4 S 0.01580(12) 0.2363(2) 0.37377(10) 0.0441(16) Uani 1 1 d . U . . .
O3_4 O -0.0107(3) 0.2456(5) 0.3633(2) 0.045(3) Uani 1 1 d . U . . .
O4_4 O 0.0746(3) 0.2710(5) 0.4682(2) 0.042(3) Uani 1 1 d . U . . .
S2_4 S 0.05285(12) 0.2372(2) 0.47321(10) 0.0443(16) Uani 1 1 d . U . . .
O5_4 O 0.0390(3) 0.2471(4) 0.4954(2) 0.052(3) Uani 1 1 d . U . . .
O6_4 O 0.1413(3) 0.1066(5) 0.4518(2) 0.038(3) Uani 1 1 d . U . . .
S3_4 S 0.11952(12) 0.0720(2) 0.45720(10) 0.0421(16) Uani 1 1 d . U . . .
O7_4 O 0.1261(2) 0.0332(5) 0.4744(2) 0.044(3) Uani 1 1 d . U . . .
O8_4 O 0.1039(3) 0.1042(5) 0.3532(2) 0.043(3) Uani 1 1 d . U . . .
S4_4 S 0.08204(11) 0.0700(2) 0.35824(10) 0.0423(16) Uani 1 1 d . U . . .
O9_4 O 0.0778(2) 0.0298(5) 0.3413(2) 0.043(3) Uani 1 1 d . U . . .
O10_4 O 0.0718(2) 0.1810(4) 0.3746(2) 0.038(3) Uani 1 1 d . U . . .
O11_4 O 0.0606(2) 0.2441(4) 0.4176(2) 0.040(3) Uani 1 1 d . U . . .
O12_4 O 0.0989(2) 0.1844(4) 0.4481(2) 0.036(3) Uani 1 1 d . U . . .
O13_4 O 0.1084(2) 0.1200(4) 0.4056(2) 0.032(3) Uani 1 1 d . U . . .
C1_4 C 0.0499(2) 0.1525(5) 0.3658(2) 0.043(4) Uani 1 1 d G U . . .
C2_4 C 0.0248(3) 0.1743(4) 0.3654(2) 0.042(3) Uani 1 1 d G U . . .
C3_4 C 0.0023(2) 0.1460(6) 0.3586(2) 0.050(4) Uani 1 1 d G U . . .
H3_4 H -0.014796 0.160941 0.358331 0.060 Uiso 1 1 calc R U . . .
C4_4 C 0.0049(2) 0.0960(5) 0.3522(2) 0.059(4) Uani 1 1 d G U . . .
C5_4 C 0.0300(3) 0.0741(4) 0.3526(2) 0.054(4) Uani 1 1 d G U . . .
H5_4 H 0.031762 0.039934 0.348186 0.065 Uiso 1 1 calc R U . . .
C6_4 C 0.0525(2) 0.1024(6) 0.3594(2) 0.043(3) Uani 1 1 d G U . . .
C7_4 C 0.0348(2) 0.2393(5) 0.4235(3) 0.039(3) Uani 1 1 d G U . . .
C8_4 C 0.0300(3) 0.2386(5) 0.4484(2) 0.044(3) Uani 1 1 d G U . . .
C9_4 C 0.0041(3) 0.2348(5) 0.45554(18) 0.061(4) Uani 1 1 d G U . . .
H9_4 H 0.000874 0.234255 0.472534 0.074 Uiso 1 1 calc R U . . .
C10_4 C -0.0170(2) 0.2317(5) 0.4378(3) 0.074(4) Uani 1 1 d G U . . .
C11_4 C -0.0122(2) 0.2324(5) 0.4130(2) 0.059(4) Uani 1 1 d G U . . .
H11_4 H -0.026661 0.230291 0.400857 0.071 Uiso 1 1 calc R U . . .
C12_4 C 0.0137(3) 0.2362(5) 0.40581(17) 0.044(3) Uani 1 1 d G U . . .
C13_4 C 0.0858(3) 0.1562(5) 0.4639(2) 0.042(3) Uani 1 1 d G U . . .
C14_4 C 0.0934(2) 0.1069(5) 0.4686(2) 0.042(3) Uani 1 1 d G U . . .
C15_4 C 0.0800(3) 0.0782(4) 0.4851(3) 0.050(4) Uani 1 1 d G U . . .
H15_4 H 0.085120 0.044513 0.488276 0.060 Uiso 1 1 calc R U . . .
C16_4 C 0.0590(3) 0.0989(5) 0.4970(2) 0.061(4) Uani 1 1 d G U . . .
C17_4 C 0.0514(2) 0.1483(5) 0.4923(2) 0.056(4) Uani 1 1 d G U . . .
H17_4 H 0.037077 0.162394 0.500451 0.068 Uiso 1 1 calc R U . . .
C18_4 C 0.0648(3) 0.1769(4) 0.4758(3) 0.046(3) Uani 1 1 d G U . . .
C19_4 C 0.1013(2) 0.0714(4) 0.4082(3) 0.031(3) Uani 1 1 d G U . . .
C20_4 C 0.0894(2) 0.0461(5) 0.38804(18) 0.034(3) Uani 1 1 d G U . . .
C21_4 C 0.0828(2) -0.0042(5) 0.3901(2) 0.040(4) Uani 1 1 d G U . . .
H21_4 H 0.074685 -0.021483 0.376257 0.048 Uiso 1 1 calc R U . . .
C22_4 C 0.0880(3) -0.0292(4) 0.4123(3) 0.047(4) Uani 1 1 d G U . . .
C23_4 C 0.0999(2) -0.0039(5) 0.43244(19) 0.037(4) Uani 1 1 d G U . . .
H23_4 H 0.103469 -0.021046 0.447608 0.045 Uiso 1 1 calc R U . . .
C24_4 C 0.1065(2) 0.0463(5) 0.4304(2) 0.035(3) Uani 1 1 d G U . . .
C25_4 C -0.0175(4) 0.0604(7) 0.3464(3) 0.081(4) Uani 1 1 d D U . . .
C26_4 C -0.0432(4) 0.0797(7) 0.3511(3) 0.080(6) Uani 1 1 d D U . . .
H26A_4 H -0.042670 0.093923 0.367680 0.120 Uiso 1 1 calc R U . . .
H26B_4 H -0.048265 0.105730 0.338968 0.120 Uiso 1 1 calc R U . . .
H26C_4 H -0.056288 0.052468 0.349730 0.120 Uiso 1 1 calc R U . . .
C27_4 C -0.0172(4) 0.0131(7) 0.3611(3) 0.091(6) Uani 1 1 d D U . . .
H27A_4 H -0.000288 -0.004393 0.359485 0.136 Uiso 1 1 calc R U . . .
H27B_4 H -0.019200 0.021009 0.378414 0.136 Uiso 1 1 calc R U . . .
H27C_4 H -0.031904 -0.008485 0.354877 0.136 Uiso 1 1 calc R U . . .
C28_4 C -0.0201(4) 0.0402(8) 0.3216(3) 0.093(6) Uani 1 1 d D U . . .
H28A_4 H -0.003027 0.026408 0.317347 0.139 Uiso 1 1 calc R U . . .
H28B_4 H -0.033585 0.013687 0.320774 0.139 Uiso 1 1 calc R U . . .
H28C_4 H -0.025562 0.066949 0.310012 0.139 Uiso 1 1 calc R U . . .
C29_4 C -0.0454(4) 0.2351(8) 0.4421(4) 0.104(5) Uani 1 1 d D U . . .
C30_4 C -0.0505(5) 0.2322(9) 0.4672(3) 0.110(6) Uani 1 1 d D U . . .
H30A_4 H -0.038531 0.254943 0.476786 0.165 Uiso 1 1 calc R U . . .
H30B_4 H -0.068978 0.241767 0.469314 0.165 Uiso 1 1 calc R U . . .
H30C_4 H -0.047517 0.197806 0.473108 0.165 Uiso 1 1 calc R U . . .
C31_4 C -0.0560(5) 0.2843(7) 0.4345(4) 0.127(6) Uani 1 1 d D U . . .
H31A_4 H -0.053340 0.289649 0.417004 0.190 Uiso 1 1 calc R U . . .
H31B_4 H -0.075098 0.285471 0.437019 0.190 Uiso 1 1 calc R U . . .
H31C_4 H -0.046813 0.310497 0.444313 0.190 Uiso 1 1 calc R U . . .
C32_4 C -0.0633(5) 0.2013(8) 0.4289(4) 0.108(6) Uani 1 1 d D U . . .
H32A_4 H -0.060209 0.202474 0.411326 0.162 Uiso 1 1 calc R U . . .
H32B_4 H -0.060196 0.167181 0.435095 0.162 Uiso 1 1 calc R U . . .
H32C_4 H -0.081657 0.211142 0.431301 0.162 Uiso 1 1 calc R U . . .
C33_4 C 0.0443(4) 0.0645(6) 0.5148(3) 0.076(4) Uani 1 1 d D U . . .
C34_4 C 0.0487(4) 0.0826(6) 0.5395(3) 0.079(5) Uani 1 1 d D U . . .
H34A_4 H 0.067820 0.082166 0.544285 0.119 Uiso 1 1 calc R U . . .
H34B_4 H 0.042000 0.116910 0.540511 0.119 Uiso 1 1 calc R U . . .
H34C_4 H 0.039387 0.061024 0.550691 0.119 Uiso 1 1 calc R U . . .
C35_4 C 0.0157(3) 0.0666(7) 0.5096(4) 0.087(6) Uani 1 1 d D U . . .
H35A_4 H 0.011253 0.054660 0.492781 0.131 Uiso 1 1 calc R U . . .
H35B_4 H 0.007015 0.045352 0.521306 0.131 Uiso 1 1 calc R U . . .
H35C_4 H 0.009628 0.101237 0.511126 0.131 Uiso 1 1 calc R U . . .
C36_4 C 0.0492(4) 0.0103(6) 0.5158(4) 0.083(5) Uani 1 1 d D U . . .
H36A_4 H 0.046397 -0.003881 0.499205 0.125 Uiso 1 1 calc R U . . .
H36B_4 H 0.067545 0.004089 0.522138 0.125 Uiso 1 1 calc R U . . .
H36C_4 H 0.036909 -0.005408 0.526679 0.125 Uiso 1 1 calc R U . . .
C37_4 C 0.0824(4) -0.0838(7) 0.4158(3) 0.069(4) Uani 1 1 d D U . . .
C38_4 C 0.1057(3) -0.1133(8) 0.4127(4) 0.085(6) Uani 1 1 d D U . . .
H38A_4 H 0.113209 -0.104237 0.397111 0.128 Uiso 1 1 calc R U . . .
H38B_4 H 0.118943 -0.106930 0.426363 0.128 Uiso 1 1 calc R U . . .
H38C_4 H 0.100991 -0.148896 0.412388 0.128 Uiso 1 1 calc R U . . .
C39_4 C 0.0627(4) -0.1038(8) 0.3977(3) 0.082(6) Uani 1 1 d D U . . .
H39A_4 H 0.067314 -0.094120 0.381115 0.123 Uiso 1 1 calc R U . . .
H39B_4 H 0.062384 -0.140446 0.398902 0.123 Uiso 1 1 calc R U . . .
H39C_4 H 0.045109 -0.090464 0.400728 0.123 Uiso 1 1 calc R U . . .
C40_4 C 0.0735(4) -0.1003(8) 0.4389(3) 0.078(5) Uani 1 1 d D U . . .
H40A_4 H 0.057440 -0.081862 0.442560 0.117 Uiso 1 1 calc R U . . .
H40B_4 H 0.069526 -0.136236 0.438002 0.117 Uiso 1 1 calc R U . . .
H40C_4 H 0.087478 -0.094270 0.451978 0.117 Uiso 1 1 calc R U . . .
O14_4 O 0.1566(3) 0.2135(5) 0.4522(2) 0.054(4) Uani 1 1 d . U . . .
C41_4 C 0.1515(5) 0.2571(10) 0.4631(4) 0.052(4) Uani 1 1 d . U . . .
O15_4 O 0.1308(3) 0.2796(5) 0.4595(2) 0.051(4) Uani 1 1 d . U . . .
C42_4 C 0.1746(2) 0.2758(5) 0.4793(2) 0.046(4) Uani 1 1 d G U . . .
C43_4 C 0.1988(3) 0.2507(4) 0.4822(2) 0.050(4) Uani 1 1 d G U . . .
H43_4 H 0.200740 0.218881 0.474660 0.060 Uiso 1 1 calc R U . . .
C44_4 C 0.2200(2) 0.2720(5) 0.4960(2) 0.048(4) Uani 1 1 d G U . . .
H44_4 H 0.236533 0.254773 0.497962 0.058 Uiso 1 1 calc R U . . .
C45_4 C 0.2171(2) 0.3185(5) 0.5070(2) 0.042(4) Uani 1 1 d G U . . .
C46_4 C 0.1930(3) 0.3436(4) 0.5042(2) 0.043(4) Uani 1 1 d G U . . .
H46_4 H 0.191029 0.375428 0.511668 0.051 Uiso 1 1 calc R U . . .
C47_4 C 0.1717(2) 0.3223(5) 0.4903(2) 0.046(4) Uani 1 1 d G U . . .
H47_4 H 0.155236 0.339536 0.488366 0.055 Uiso 1 1 calc R U . . .
C48_4 C 0.2398(5) 0.3375(9) 0.5195(4) 0.038(4) Uani 1 1 d . U . . .
O16_4 O 0.2617(3) 0.3159(5) 0.5207(2) 0.042(3) Uani 1 1 d . U . . .
O17_4 O 0.2379(2) 0.3813(5) 0.5290(2) 0.038(3) Uani 1 1 d . U . . .
O18_4 O 0.1172(2) 0.2086(5) 0.3440(2) 0.046(3) Uani 1 1 d . U . . .
C49_4 C 0.1070(5) 0.2502(9) 0.3354(4) 0.047(4) Uani 1 1 d . U . . .
O19_4 O 0.0905(3) 0.2742(5) 0.3476(2) 0.049(4) Uani 1 1 d . U . . .
C50_4 C 0.1167(3) 0.2712(5) 0.31359(19) 0.045(4) Uani 1 1 d G U . . .
C51_4 C 0.1351(3) 0.2449(4) 0.3007(2) 0.048(4) Uani 1 1 d G U . . .
H51_4 H 0.141211 0.213033 0.306369 0.057 Uiso 1 1 calc R U . . .
C52_4 C 0.1446(2) 0.2654(5) 0.2795(2) 0.053(4) Uani 1 1 d G U . . .
H52_4 H 0.157217 0.247418 0.270678 0.063 Uiso 1 1 calc R U . . .
C53_4 C 0.1357(3) 0.3120(5) 0.27118(19) 0.052(4) Uani 1 1 d G U . . .
C54_4 C 0.1173(3) 0.3383(4) 0.2841(2) 0.053(4) Uani 1 1 d G U . . .
H54_4 H 0.111227 0.370177 0.278398 0.064 Uiso 1 1 calc R U . . .
C55_4 C 0.1078(2) 0.3179(5) 0.3053(2) 0.052(4) Uani 1 1 d G U . . .
H55_4 H 0.095220 0.335793 0.314090 0.062 Uiso 1 1 calc R U . . .
C56_4 C 0.1460(5) 0.3350(9) 0.2487(4) 0.049(4) Uani 1 1 d . U . . .
O20_4 O 0.1649(3) 0.3106(5) 0.2386(2) 0.045(4) Uani 1 1 d . U . . .
O21_4 O 0.1380(3) 0.3763(5) 0.2422(2) 0.045(4) Uani 1 1 d . U . . .
Cl1_5 Cl 0.33603(10) 0.1725(2) 0.35122(9) 0.033(3) Uani 0.196(15) 1 d D U P E 2
O1_5 O 0.3429(2) 0.1513(6) 0.34938(17) 0.031(3) Uani 0.804(15) 1 d D U P E 1
Fe1_5 Fe 0.33563(6) 0.09562(11) 0.38034(5) 0.0408(10) Uani 1 1 d D U . . .
Fe2_5 Fe 0.38441(6) 0.15791(12) 0.36971(6) 0.0428(10) Uani 1 1 d D U . . .
Fe3_5 Fe 0.36570(7) 0.15949(12) 0.31459(5) 0.0434(10) Uani 1 1 d D U . . .
Fe4_5 Fe 0.31737(6) 0.09659(11) 0.32548(5) 0.0396(10) Uani 1 1 d D U . . .
O2_5 O 0.3336(3) 0.0346(5) 0.4048(2) 0.052(3) Uani 1 1 d . U . . .
S1_5 S 0.34804(12) -0.0117(2) 0.40128(10) 0.0505(16) Uani 1 1 d . U . . .
O3_5 O 0.3444(3) -0.0506(5) 0.4192(2) 0.050(3) Uani 1 1 d . U . . .
O4_5 O 0.4227(3) 0.1488(5) 0.3854(2) 0.054(3) Uani 1 1 d . U . . .
S2_5 S 0.43775(13) 0.1018(2) 0.38123(10) 0.0518(17) Uani 1 1 d . U . . .
O5_5 O 0.4644(3) 0.0986(5) 0.3934(2) 0.052(3) Uani 1 1 d . U . . .
O6_5 O 0.3903(3) 0.1525(5) 0.2849(2) 0.053(3) Uani 1 1 d . U . . .
S3_5 S 0.40481(13) 0.1056(2) 0.28093(11) 0.0594(18) Uani 1 1 d . U . . .
O7_5 O 0.4202(3) 0.1064(5) 0.2598(2) 0.063(4) Uani 1 1 d . U . . .
O8_5 O 0.3011(3) 0.0364(5) 0.3042(2) 0.049(3) Uani 1 1 d . U . . .
S4_5 S 0.31540(13) -0.0086(3) 0.30052(11) 0.0544(17) Uani 1 1 d . U . . .
O9_5 O 0.3027(3) -0.0458(5) 0.2850(2) 0.061(4) Uani 1 1 d . U . . .
O10_5 O 0.3307(2) 0.0421(5) 0.3513(2) 0.040(3) Uani 1 1 d . U . . .
O11_5 O 0.3773(2) 0.0835(4) 0.3811(2) 0.038(3) Uani 1 1 d . U . . .
O12_5 O 0.3980(2) 0.1272(5) 0.3370(2) 0.046(3) Uani 1 1 d . U . . .
O13_5 O 0.3523(2) 0.0848(4) 0.3074(2) 0.043(3) Uani 1 1 d . U . . .
C1_5 C 0.3310(3) -0.0092(4) 0.3506(3) 0.036(3) Uani 1 1 d G U . . .
C2_5 C 0.3378(2) -0.0357(5) 0.3721(2) 0.041(3) Uani 1 1 d G U . . .
C3_5 C 0.3366(2) -0.0877(5) 0.3720(2) 0.044(4) Uani 1 1 d G U . . .
H3_5 H 0.341264 -0.105857 0.386726 0.053 Uiso 1 1 calc R U . . .
C4_5 C 0.3287(3) -0.1132(4) 0.3505(3) 0.049(4) Uani 1 1 d G U . . .
C5_5 C 0.3219(2) -0.0867(5) 0.3290(2) 0.046(4) Uani 1 1 d G U . . .
H5_5 H 0.316519 -0.104059 0.314316 0.055 Uiso 1 1 calc R U . . .
C6_5 C 0.3231(2) -0.0346(5) 0.3291(2) 0.042(3) Uani 1 1 d G U . . .
C7_5 C 0.3934(3) 0.0446(5) 0.3924(2) 0.047(4) Uani 1 1 d G U . . .
C8_5 C 0.4208(3) 0.0524(4) 0.3945(2) 0.054(3) Uani 1 1 d G U . . .
C9_5 C 0.4374(2) 0.0173(6) 0.4065(3) 0.063(4) Uani 1 1 d G U . . .
H9_5 H 0.456043 0.022641 0.407883 0.076 Uiso 1 1 calc R U . . .
C10_5 C 0.4266(3) -0.0254(5) 0.4165(2) 0.070(4) Uani 1 1 d G U . . .
C11_5 C 0.3993(3) -0.0332(4) 0.4144(2) 0.061(4) Uani 1 1 d G U . . .
H11_5 H 0.391999 -0.062437 0.421260 0.073 Uiso 1 1 calc R U . . .
C12_5 C 0.3827(2) 0.0018(6) 0.4024(3) 0.051(3) Uani 1 1 d G U . . .
C13_5 C 0.4216(2) 0.1038(5) 0.3320(3) 0.047(4) Uani 1 1 d G U . . .
C14_5 C 0.4259(3) 0.0931(5) 0.3076(2) 0.051(3) Uani 1 1 d G U . . .
C15_5 C 0.4494(3) 0.0704(5) 0.30174(19) 0.055(4) Uani 1 1 d G U . . .
H15_5 H 0.452396 0.063105 0.285057 0.066 Uiso 1 1 calc R U . . .
C16_5 C 0.4687(2) 0.0584(5) 0.3203(3) 0.059(4) Uani 1 1 d G U . . .
C17_5 C 0.4644(3) 0.0690(5) 0.3447(2) 0.057(4) Uani 1 1 d G U . . .
H17_5 H 0.477527 0.060822 0.357372 0.068 Uiso 1 1 calc R U . . .
C18_5 C 0.4408(3) 0.0918(5) 0.35057(19) 0.048(3) Uani 1 1 d G U . . .
C19_5 C 0.3596(3) 0.0483(5) 0.2905(2) 0.052(4) Uani 1 1 d G U . . .
C20_5 C 0.3821(3) 0.0556(4) 0.2776(3) 0.054(4) Uani 1 1 d G U . . .
C21_5 C 0.3892(2) 0.0204(6) 0.2603(2) 0.058(4) Uani 1 1 d G U . . .
H21_5 H 0.404585 0.025368 0.251524 0.069 Uiso 1 1 calc R U . . .
C22_5 C 0.3736(3) -0.0222(5) 0.2560(2) 0.065(4) Uani 1 1 d G U . . .
C23_5 C 0.3511(3) -0.0295(5) 0.2690(3) 0.059(4) Uani 1 1 d G U . . .
H23_5 H 0.340473 -0.058536 0.266023 0.071 Uiso 1 1 calc R U . . .
C24_5 C 0.3440(2) 0.0058(6) 0.2862(2) 0.055(4) Uani 1 1 d G U . . .
C25_5 C 0.3244(3) -0.1704(7) 0.3519(3) 0.066(4) Uani 1 1 d D U . . .
C26_5 C 0.3331(4) -0.1959(7) 0.3304(3) 0.071(5) Uani 1 1 d D U . . .
H26A_5 H 0.351923 -0.188598 0.328651 0.106 Uiso 1 1 calc R U . . .
H26B_5 H 0.330678 -0.232040 0.332323 0.106 Uiso 1 1 calc R U . . .
H26C_5 H 0.322543 -0.184256 0.315741 0.106 Uiso 1 1 calc R U . . .
C27_5 C 0.3379(4) -0.1967(7) 0.3731(3) 0.081(5) Uani 1 1 d D U . . .
H27A_5 H 0.332893 -0.181178 0.388400 0.122 Uiso 1 1 calc R U . . .
H27B_5 H 0.332566 -0.231963 0.372768 0.122 Uiso 1 1 calc R U . . .
H27C_5 H 0.357212 -0.194326 0.372071 0.122 Uiso 1 1 calc R U . . .
C28_5 C 0.2963(3) -0.1827(7) 0.3535(3) 0.071(5) Uani 1 1 d D U . . .
H28A_5 H 0.289547 -0.166115 0.367839 0.107 Uiso 1 1 calc R U . . .
H28B_5 H 0.286155 -0.171286 0.338498 0.107 Uiso 1 1 calc R U . . .
H28C_5 H 0.294291 -0.219070 0.355080 0.107 Uiso 1 1 calc R U . . .
C29_5 C 0.4414(4) -0.0619(8) 0.4298(4) 0.099(5) Uani 1 1 d D U . . .
C30_5 C 0.4636(4) -0.0839(9) 0.4173(4) 0.120(6) Uani 1 1 d D U . . .
H30A_5 H 0.472621 -0.108864 0.428024 0.180 Uiso 1 1 calc R U . . .
H30B_5 H 0.456663 -0.100034 0.401964 0.180 Uiso 1 1 calc R U . . .
H30C_5 H 0.476142 -0.057512 0.413435 0.180 Uiso 1 1 calc R U . . .
C31_5 C 0.4270(4) -0.1071(8) 0.4371(4) 0.110(6) Uani 1 1 d D U . . .
H31A_5 H 0.439345 -0.129764 0.446289 0.165 Uiso 1 1 calc R U . . .
H31B_5 H 0.412770 -0.097363 0.447612 0.165 Uiso 1 1 calc R U . . .
H31C_5 H 0.419262 -0.124156 0.422401 0.165 Uiso 1 1 calc R U . . .
C32_5 C 0.4542(4) -0.0421(7) 0.4525(4) 0.106(6) Uani 1 1 d D U . . .
H32A_5 H 0.464333 -0.068791 0.461253 0.159 Uiso 1 1 calc R U . . .
H32B_5 H 0.466277 -0.014836 0.448699 0.159 Uiso 1 1 calc R U . . .
H32C_5 H 0.440628 -0.029350 0.462993 0.159 Uiso 1 1 calc R U . . .
C33_5 C 0.4953(4) 0.0397(7) 0.3145(3) 0.076(4) Uani 1 1 d D U . . .
C34_5 C 0.5138(4) 0.0808(6) 0.3102(4) 0.082(5) Uani 1 1 d D U . . .
H34A_5 H 0.515484 0.102441 0.324802 0.123 Uiso 1 1 calc R U . . .
H34B_5 H 0.531274 0.066959 0.307105 0.123 Uiso 1 1 calc R U . . .
H34C_5 H 0.507016 0.100382 0.295947 0.123 Uiso 1 1 calc R U . . .
C35_5 C 0.5104(4) 0.0072(7) 0.3327(3) 0.086(6) Uani 1 1 d D U . . .
H35A_5 H 0.512374 0.024443 0.348623 0.129 Uiso 1 1 calc R U . . .
H35B_5 H 0.500668 -0.024197 0.334553 0.129 Uiso 1 1 calc R U . . .
H35C_5 H 0.527957 0.000059 0.326910 0.129 Uiso 1 1 calc R U . . .
C36_5 C 0.4940(4) 0.0095(7) 0.2921(3) 0.089(6) Uani 1 1 d D U . . .
H36A_5 H 0.481809 -0.018698 0.294007 0.134 Uiso 1 1 calc R U . . .
H36B_5 H 0.487468 0.030125 0.278124 0.134 Uiso 1 1 calc R U . . .
H36C_5 H 0.511726 -0.003297 0.289283 0.134 Uiso 1 1 calc R U . . .
C37_5 C 0.3772(4) -0.0606(7) 0.2343(3) 0.082(4) Uani 1 1 d D U . . .
C38_5 C 0.3589(4) -0.1039(7) 0.2329(4) 0.091(6) Uani 1 1 d D U . . .
H38A_5 H 0.340552 -0.092035 0.230330 0.136 Uiso 1 1 calc R U . . .
H38B_5 H 0.363149 -0.125424 0.219070 0.136 Uiso 1 1 calc R U . . .
H38C_5 H 0.360974 -0.123021 0.248252 0.136 Uiso 1 1 calc R U . . .
C39_5 C 0.4038(3) -0.0805(8) 0.2380(4) 0.100(6) Uani 1 1 d D U . . .
H39A_5 H 0.405959 -0.096299 0.254276 0.149 Uiso 1 1 calc R U . . .
H39B_5 H 0.406706 -0.105364 0.225260 0.149 Uiso 1 1 calc R U . . .
H39C_5 H 0.416683 -0.053218 0.237060 0.149 Uiso 1 1 calc R U . . .
C40_5 C 0.3747(4) -0.0375(7) 0.2101(3) 0.079(5) Uani 1 1 d D U . . .
H40A_5 H 0.356789 -0.023639 0.207110 0.119 Uiso 1 1 calc R U . . .
H40B_5 H 0.387840 -0.010549 0.209341 0.119 Uiso 1 1 calc R U . . .
H40C_5 H 0.377862 -0.062695 0.197541 0.119 Uiso 1 1 calc R U . . .
O14_5 O 0.2816(2) 0.1051(5) 0.3416(2) 0.045(3) Uani 1 1 d . U . . .
C41_5 C 0.2789(5) 0.1093(8) 0.3651(5) 0.045(4) Uani 1 1 d . U . . .
O15_5 O 0.2958(3) 0.1052(5) 0.3823(2) 0.054(4) Uani 1 1 d . U . . .
C42_5 C 0.2494(2) 0.1227(5) 0.3692(3) 0.050(4) Uani 1 1 d G U . . .
C43_5 C 0.2442(2) 0.1274(5) 0.3938(2) 0.054(4) Uani 1 1 d G U . . .
H43_5 H 0.258135 0.123955 0.406290 0.065 Uiso 1 1 calc R U . . .
C44_5 C 0.2184(3) 0.1372(5) 0.40019(19) 0.052(4) Uani 1 1 d G U . . .
H44_5 H 0.214805 0.140431 0.417025 0.063 Uiso 1 1 calc R U . . .
C45_5 C 0.1980(2) 0.1423(5) 0.3819(3) 0.048(4) Uani 1 1 d G U . . .
C46_5 C 0.2032(2) 0.1376(5) 0.3573(2) 0.050(4) Uani 1 1 d G U . . .
H46_5 H 0.189260 0.141032 0.344803 0.060 Uiso 1 1 calc R U . . .
C47_5 C 0.2290(3) 0.1278(5) 0.35091(19) 0.054(4) Uani 1 1 d G U . . .
H47_5 H 0.232589 0.124556 0.334068 0.064 Uiso 1 1 calc R U . . .
C48_5 C 0.1702(5) 0.1513(8) 0.3870(5) 0.048(4) Uani 1 1 d . U . . .
O16_5 O 0.1655(2) 0.1553(5) 0.4100(3) 0.053(4) Uani 1 1 d . U . . .
O17_5 O 0.1513(3) 0.1544(5) 0.3717(2) 0.049(3) Uani 1 1 d . U . . .
O18_5 O 0.3796(3) 0.2289(5) 0.3196(2) 0.048(3) Uani 1 1 d . U . . .
C49_5 C 0.3897(4) 0.2508(4) 0.3379(5) 0.049(4) Uani 1 1 d D U . . .
O19_5 O 0.3930(3) 0.2305(5) 0.3593(2) 0.049(4) Uani 1 1 d . U . . .
C50_5 C 0.3959(3) 0.3058(4) 0.3375(3) 0.049(4) Uani 1 1 d DG U . . .
C51_5 C 0.3936(3) 0.3298(5) 0.3148(2) 0.054(4) Uani 1 1 d G U . . .
H51_5 H 0.388626 0.311217 0.300325 0.065 Uiso 1 1 calc R U . . .
C52_5 C 0.3986(3) 0.3808(5) 0.3133(2) 0.052(4) Uani 1 1 d G U . . .
H52_5 H 0.397072 0.397154 0.297727 0.063 Uiso 1 1 calc R U . . .
C53_5 C 0.4059(3) 0.4079(4) 0.3344(3) 0.049(4) Uani 1 1 d G U . . .
C54_5 C 0.4082(3) 0.3840(5) 0.3572(2) 0.055(4) Uani 1 1 d G U . . .
H54_5 H 0.413134 0.402555 0.371661 0.066 Uiso 1 1 calc R U . . .
C55_5 C 0.4031(3) 0.3330(5) 0.3587(2) 0.056(4) Uani 1 1 d G U . . .
H55_5 H 0.404687 0.316617 0.374259 0.067 Uiso 1 1 calc R U . . .
C56_5 C 0.4087(5) 0.4652(9) 0.3331(5) 0.050(4) Uani 1 1 d . U . . .
O20_5 O 0.4028(3) 0.4838(5) 0.3123(3) 0.053(4) Uani 1 1 d . U . . .
O21_5 O 0.4160(3) 0.4873(5) 0.3518(2) 0.051(4) Uani 1 1 d . U . . .
Cl1_6 Cl 0.37123(11) 0.57390(19) 0.33888(9) 0.042(4) Uani 0.246(14) 1 d D U P F
2
O1_6 O 0.3815(3) 0.5900(5) 0.33652(18) 0.039(4) Uani 0.754(14) 1 d D U P F 1
Fe1_6 Fe 0.41948(7) 0.56160(12) 0.35892(6) 0.0501(11) Uani 1 1 d D U . . .
Fe2_6 Fe 0.38318(6) 0.65189(11) 0.36524(5) 0.0414(10) Uani 1 1 d D U . . .
Fe3_6 Fe 0.36651(7) 0.65297(11) 0.31043(5) 0.0437(10) Uani 1 1 d D U . . .
Fe4_6 Fe 0.40145(7) 0.55961(12) 0.30313(6) 0.0524(11) Uani 1 1 d D U . . .
O2_6 O 0.4571(3) 0.5514(5) 0.3741(2) 0.066(4) Uani 1 1 d . U . . .
S1_6 S 0.47918(14) 0.5874(2) 0.37023(11) 0.0637(18) Uani 1 1 d . U . . .
O3_6 O 0.5058(3) 0.5797(5) 0.3812(2) 0.064(4) Uani 1 1 d . U . . .
O4_6 O 0.3893(3) 0.7158(5) 0.3882(2) 0.044(3) Uani 1 1 d . U . . .
S2_6 S 0.41132(12) 0.7501(2) 0.38459(10) 0.0510(17) Uani 1 1 d . U . . .
O5_6 O 0.4134(3) 0.7935(5) 0.4011(2) 0.053(3) Uani 1 1 d . U . . .
O6_6 O 0.3617(3) 0.7180(5) 0.2880(2) 0.055(3) Uani 1 1 d . U . . .
S3_6 S 0.38337(13) 0.7505(2) 0.28280(11) 0.0570(17) Uani 1 1 d . U . . .
O7_6 O 0.3786(3) 0.7923(5) 0.2670(2) 0.058(4) Uani 1 1 d . U . . .
O8_6 O 0.4254(3) 0.5471(5) 0.2732(2) 0.070(4) Uani 1 1 d . U . . .
S4_6 S 0.44742(14) 0.5820(2) 0.26910(12) 0.0728(19) Uani 1 1 d . U . . .
O9_6 O 0.4625(3) 0.5667(5) 0.2485(3) 0.077(4) Uani 1 1 d . U . . .
O10_6 O 0.4368(3) 0.5756(5) 0.3250(2) 0.062(4) Uani 1 1 d . U . . .
O11_6 O 0.4255(3) 0.6412(5) 0.3662(2) 0.054(4) Uani 1 1 d . U . . .
O12_6 O 0.3893(2) 0.7021(5) 0.3349(2) 0.049(3) Uani 1 1 d . U . . .
O13_6 O 0.4022(3) 0.6392(5) 0.2927(2) 0.056(4) Uani 1 1 d . U . . .
C1_6 C 0.4622(3) 0.5862(5) 0.3200(3) 0.066(4) Uani 1 1 d G U . . .
C2_6 C 0.4685(3) 0.5891(6) 0.2956(3) 0.070(4) Uani 1 1 d G U . . .
C3_6 C 0.4940(4) 0.6021(6) 0.2899(2) 0.088(5) Uani 1 1 d G U . . .
H3_6 H 0.498313 0.604127 0.273183 0.105 Uiso 1 1 calc R U . . .
C4_6 C 0.5134(3) 0.6123(6) 0.3087(3) 0.100(4) Uani 1 1 d G U . . .
C5_6 C 0.5071(3) 0.6094(6) 0.3331(3) 0.087(5) Uani 1 1 d G U . . .
H5_6 H 0.520354 0.616260 0.345942 0.104 Uiso 1 1 calc R U . . .
C6_6 C 0.4816(4) 0.5963(5) 0.3388(2) 0.073(4) Uani 1 1 d G U . . .
C7_6 C 0.4699(4) 0.6453(4) 0.3819(3) 0.063(4) Uani 1 1 d G U . . .
C8_6 C 0.4452(3) 0.6680(6) 0.3783(2) 0.057(4) Uani 1 1 d G U . . .
C9_6 C 0.4407(2) 0.7145(6) 0.3886(3) 0.056(4) Uani 1 1 d G U . . .
C10_6 C 0.4610(3) 0.7385(4) 0.4026(3) 0.070(4) Uani 1 1 d G U . . .
H10_6 H 0.457933 0.770296 0.409720 0.083 Uiso 1 1 calc R U . . .
C11_6 C 0.4858(3) 0.7158(6) 0.4063(3) 0.083(4) Uani 1 1 d G U . . .
C12_6 C 0.4902(2) 0.6693(6) 0.3959(3) 0.073(4) Uani 1 1 d G U . . .
H12_6 H 0.507186 0.653780 0.398418 0.087 Uiso 1 1 calc R U . . .
C13_6 C 0.3975(3) 0.7499(4) 0.3336(3) 0.045(4) Uani 1 1 d G U . . .
C14_6 C 0.3956(3) 0.7752(5) 0.3112(2) 0.049(3) Uani 1 1 d G U . . .
C15_6 C 0.4044(3) 0.8244(5) 0.3100(2) 0.050(4) Uani 1 1 d G U . . .
H15_6 H 0.403080 0.841773 0.294712 0.060 Uiso 1 1 calc R U . . .
C16_6 C 0.4150(3) 0.8483(4) 0.3311(3) 0.059(4) Uani 1 1 d G U . . .
C17_6 C 0.4169(2) 0.8230(5) 0.3535(2) 0.053(4) Uani 1 1 d G U . . .
H17_6 H 0.424213 0.839296 0.367885 0.064 Uiso 1 1 calc R U . . .
C18_6 C 0.4082(3) 0.7737(5) 0.3547(2) 0.047(3) Uani 1 1 d G U . . .
C19_6 C 0.4147(3) 0.6657(6) 0.2760(3) 0.066(4) Uani 1 1 d G U . . .
C20_6 C 0.4348(3) 0.6426(4) 0.2638(3) 0.076(4) Uani 1 1 d G U . . .
C21_6 C 0.4488(3) 0.6696(6) 0.2471(3) 0.093(5) Uani 1 1 d G U . . .
H21_6 H 0.462540 0.653861 0.238792 0.112 Uiso 1 1 calc R U . . .
C22_6 C 0.4427(3) 0.7196(6) 0.2425(3) 0.104(4) Uani 1 1 d G U . . .
C23_6 C 0.4226(3) 0.7427(4) 0.2547(3) 0.086(5) Uani 1 1 d G U . . .
H23_6 H 0.418389 0.776858 0.251525 0.104 Uiso 1 1 calc R U . . .
C24_6 C 0.4086(3) 0.7157(6) 0.2714(3) 0.068(4) Uani 1 1 d G U . . .
C25_6 C 0.5439(5) 0.6298(8) 0.3007(4) 0.121(5) Uani 1 1 d D U . . .
C26_6 C 0.5587(5) 0.6520(9) 0.3221(4) 0.132(7) Uani 1 1 d D U . . .
H26A_6 H 0.559236 0.628341 0.335900 0.198 Uiso 1 1 calc R U . . .
H26B_6 H 0.576860 0.659647 0.317924 0.198 Uiso 1 1 calc R U . . .
H26C_6 H 0.549863 0.682932 0.326823 0.198 Uiso 1 1 calc R U . . .
C27_6 C 0.5552(5) 0.5819(7) 0.2935(4) 0.119(6) Uani 1 1 d D U . . .
H27A_6 H 0.555651 0.558693 0.307508 0.179 Uiso 1 1 calc R U . . .
H27B_6 H 0.544252 0.567688 0.279701 0.179 Uiso 1 1 calc R U . . .
H27C_6 H 0.573341 0.587248 0.288572 0.179 Uiso 1 1 calc R U . . .
C28_6 C 0.5431(5) 0.6647(8) 0.2803(4) 0.129(6) Uani 1 1 d D U . . .
H28A_6 H 0.535448 0.696566 0.285400 0.193 Uiso 1 1 calc R U . . .
H28B_6 H 0.561135 0.670437 0.275290 0.193 Uiso 1 1 calc R U . . .
H28C_6 H 0.532046 0.650877 0.266420 0.193 Uiso 1 1 calc R U . . .
C29_6 C 0.5073(4) 0.7443(8) 0.4250(4) 0.104(5) Uani 1 1 d D U . . .
C30_6 C 0.5137(4) 0.7907(8) 0.4113(4) 0.113(6) Uani 1 1 d D U . . .
H30A_6 H 0.497566 0.810819 0.408315 0.170 Uiso 1 1 calc R U . . .
H30B_6 H 0.527162 0.810117 0.420944 0.170 Uiso 1 1 calc R U . . .
H30C_6 H 0.520581 0.781428 0.395443 0.170 Uiso 1 1 calc R U . . .
C31_6 C 0.5314(4) 0.7138(7) 0.4295(4) 0.109(6) Uani 1 1 d D U . . .
H31A_6 H 0.538321 0.704391 0.413762 0.164 Uiso 1 1 calc R U . . .
H31B_6 H 0.544927 0.733141 0.439243 0.164 Uiso 1 1 calc R U . . .
H31C_6 H 0.527126 0.683476 0.438613 0.164 Uiso 1 1 calc R U . . .
C32_6 C 0.4975(4) 0.7578(8) 0.4490(4) 0.112(6) Uani 1 1 d D U . . .
H32A_6 H 0.481403 0.778187 0.446408 0.168 Uiso 1 1 calc R U . . .
H32B_6 H 0.493377 0.727233 0.457975 0.168 Uiso 1 1 calc R U . . .
H32C_6 H 0.511179 0.776897 0.458604 0.168 Uiso 1 1 calc R U . . .
C33_6 C 0.4214(4) 0.9041(8) 0.3309(3) 0.085(4) Uani 1 1 d D U . . .
C34_6 C 0.4442(4) 0.9147(8) 0.3485(3) 0.096(6) Uani 1 1 d D U . . .
H34A_6 H 0.439853 0.904617 0.365038 0.144 Uiso 1 1 calc R U . . .
H34B_6 H 0.459729 0.895877 0.343707 0.144 Uiso 1 1 calc R U . . .
H34C_6 H 0.448136 0.950618 0.348326 0.144 Uiso 1 1 calc R U . . .
C35_6 C 0.4276(4) 0.9190(8) 0.3059(3) 0.090(6) Uani 1 1 d D U . . .
H35A_6 H 0.412293 0.911824 0.294386 0.135 Uiso 1 1 calc R U . . .
H35B_6 H 0.431494 0.954972 0.305657 0.135 Uiso 1 1 calc R U . . .
H35C_6 H 0.443087 0.900231 0.301038 0.135 Uiso 1 1 calc R U . . .
C36_6 C 0.3988(4) 0.9354(9) 0.3386(4) 0.109(6) Uani 1 1 d D U . . .
H36A_6 H 0.383102 0.929458 0.327342 0.163 Uiso 1 1 calc R U . . .
H36B_6 H 0.394717 0.926262 0.355397 0.163 Uiso 1 1 calc R U . . .
H36C_6 H 0.403675 0.970858 0.338135 0.163 Uiso 1 1 calc R U . . .
C37_6 C 0.4606(5) 0.7502(8) 0.2262(4) 0.140(5) Uani 1 1 d D U . . .
C38_6 C 0.4508(5) 0.8016(8) 0.2243(5) 0.144(7) Uani 1 1 d D U . . .
H38A_6 H 0.451937 0.817168 0.240609 0.216 Uiso 1 1 calc R U . . .
H38B_6 H 0.461764 0.820678 0.213299 0.216 Uiso 1 1 calc R U . . .
H38C_6 H 0.432314 0.801633 0.217534 0.216 Uiso 1 1 calc R U . . .
C39_6 C 0.4879(5) 0.7485(9) 0.2377(4) 0.146(7) Uani 1 1 d D U . . .
H39A_6 H 0.493926 0.713601 0.238816 0.219 Uiso 1 1 calc R U . . .
H39B_6 H 0.499721 0.767680 0.227688 0.219 Uiso 1 1 calc R U . . .
H39C_6 H 0.488169 0.762947 0.254277 0.219 Uiso 1 1 calc R U . . .
C40_6 C 0.4592(5) 0.7257(8) 0.2019(4) 0.154(7) Uani 1 1 d D U . . .
H40A_6 H 0.465770 0.691301 0.203620 0.231 Uiso 1 1 calc R U . . .
H40B_6 H 0.440689 0.725279 0.195028 0.231 Uiso 1 1 calc R U . . .
H40C_6 H 0.470139 0.744324 0.190793 0.231 Uiso 1 1 calc R U . . .
O14_6 O 0.3679(3) 0.5436(5) 0.2804(2) 0.058(4) Uani 1 1 d . U . . .
C41_6 C 0.3474(6) 0.5668(11) 0.2754(4) 0.062(4) Uani 1 1 d . U . . .
O15_6 O 0.3445(3) 0.6121(6) 0.2839(2) 0.062(4) Uani 1 1 d . U . . .
C42_6 C 0.3240(3) 0.5477(6) 0.2609(2) 0.064(4) Uani 1 1 d G U . . .
C43_6 C 0.3008(4) 0.5755(4) 0.2571(3) 0.074(5) Uani 1 1 d G U . . .
H43_6 H 0.299684 0.608029 0.264048 0.088 Uiso 1 1 calc R U . . .
C44_6 C 0.2791(3) 0.5556(6) 0.2433(3) 0.079(5) Uani 1 1 d G U . . .
H44_6 H 0.263181 0.574566 0.240779 0.095 Uiso 1 1 calc R U . . .
C45_6 C 0.2806(3) 0.5080(6) 0.2332(2) 0.064(4) Uani 1 1 d G U . . .
C46_6 C 0.3039(3) 0.4802(4) 0.2369(2) 0.062(4) Uani 1 1 d G U . . .
H46_6 H 0.304959 0.447649 0.230042 0.074 Uiso 1 1 calc R U . . .
C47_6 C 0.3256(3) 0.5001(6) 0.2508(3) 0.064(4) Uani 1 1 d G U . . .
H47_6 H 0.341462 0.481111 0.253310 0.077 Uiso 1 1 calc R U . . .
C48_6 C 0.2564(5) 0.4931(10) 0.2198(4) 0.060(4) Uani 1 1 d . U . . .
O16_6 O 0.2344(3) 0.5111(5) 0.2187(2) 0.059(3) Uani 1 1 d . U . . .
O17_6 O 0.2599(3) 0.4441(5) 0.2121(2) 0.059(4) Uani 1 1 d . U . . .
O18_6 O 0.4069(3) 0.5456(5) 0.3920(2) 0.049(3) Uani 1 1 d . U . . .
C49_6 C 0.3891(5) 0.5672(9) 0.4025(4) 0.052(4) Uani 1 1 d . U . . .
O19_6 O 0.3791(3) 0.6108(5) 0.3967(2) 0.053(4) Uani 1 1 d . U . . .
C50_6 C 0.3797(3) 0.5503(5) 0.4271(2) 0.058(4) Uani 1 1 d G U . . .
C51_6 C 0.3610(3) 0.5757(4) 0.4401(3) 0.063(4) Uani 1 1 d G U . . .
H51_6 H 0.353812 0.606523 0.433994 0.075 Uiso 1 1 calc R U . . .
C52_6 C 0.3528(3) 0.5560(5) 0.4620(3) 0.066(4) Uani 1 1 d G U . . .
H52_6 H 0.340056 0.573341 0.470856 0.079 Uiso 1 1 calc R U . . .
C53_6 C 0.3633(3) 0.5109(5) 0.4709(2) 0.058(4) Uani 1 1 d G U . . .
C54_6 C 0.3820(3) 0.4855(4) 0.4580(3) 0.065(4) Uani 1 1 d G U . . .
H54_6 H 0.389185 0.454709 0.464071 0.078 Uiso 1 1 calc R U . . .
C55_6 C 0.3902(3) 0.5052(5) 0.4361(3) 0.065(4) Uani 1 1 d G U . . .
H55_6 H 0.402942 0.487892 0.427209 0.078 Uiso 1 1 calc R U . . .
C56_6 C 0.3519(5) 0.4860(10) 0.4924(4) 0.056(4) Uani 1 1 d . U . . .
O20_6 O 0.3604(3) 0.4421(5) 0.4991(2) 0.059(4) Uani 1 1 d . U . . .
O21_6 O 0.3359(3) 0.5110(5) 0.5037(2) 0.054(4) Uani 1 1 d . U . . .


_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
O1_1 Fe1_1 2.296(10) . ?
O1_1 Fe2_1 2.282(10) . ?
O1_1 Fe3_1 2.284(10) . ?
O1_1 Fe4_1 2.301(11) . ?
Cl1_1 Fe1_1 2.600(5) . ?
Cl1_1 Fe2_1 2.597(5) . ?
Cl1_1 Fe3_1 2.600(5) . ?
Cl1_1 Fe4_1 2.602(5) . ?
Fe1_1 O2_1 2.146(13) . ?
Fe1_1 O10_1 2.177(13) . ?
Fe1_1 O11_1 2.115(12) . ?
Fe1_1 O14_1 2.027(14) . ?
Fe1_1 O16_3 1.986(13) . ?
Fe2_1 O4_1 2.080(13) . ?
Fe2_1 O11_1 2.109(12) . ?
Fe2_1 O12_1 2.138(12) . ?
Fe2_1 O15_1 2.038(13) . ?
Fe2_1 O17_2 2.072(12) . ?
Fe3_1 O6_1 2.123(12) . ?
Fe3_1 O12_1 2.156(12) . ?
Fe3_1 O13_1 2.120(13) . ?
Fe3_1 O19_1 2.086(13) . ?
Fe3_1 O16_2 2.075(13) . ?
Fe4_1 O8_1 2.143(14) . ?
Fe4_1 O10_1 2.169(12) . ?
Fe4_1 O13_1 2.160(11) . ?
Fe4_1 O18_1 2.042(14) . ?
Fe4_1 O17_3 2.127(13) . ?
O2_1 S1_1 1.467(14) . ?
S1_1 O3_1 1.386(13) . ?
S1_1 C2_1 1.731(13) . ?
S1_1 C12_1 1.733(11) . ?
O4_1 S2_1 1.463(14) . ?
S2_1 O5_1 1.452(14) . ?
S2_1 C8_1 1.747(11) . ?
S2_1 C14_1 1.754(11) . ?
O6_1 S3_1 1.421(13) . ?
S3_1 O7_1 1.459(12) . ?
S3_1 C18_1 1.742(12) . ?
S3_1 C20_1 1.726(11) . ?
O8_1 S4_1 1.421(13) . ?
S4_1 O9_1 1.355(13) . ?
S4_1 C6_1 1.773(12) . ?
S4_1 C24_1 1.744(11) . ?
O10_1 C1_1 1.333(15) . ?
O11_1 C7_1 1.382(14) . ?
O12_1 C13_1 1.363(13) . ?
O13_1 C19_1 1.335(14) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.3900 . ?
C4_1 C5_1 1.3900 . ?
C4_1 C25_1 1.56(2) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C7_1 C8_1 1.3900 . ?
C7_1 C12_1 1.3900 . ?
C8_1 C9_1 1.3900 . ?
C9_1 H9_1 0.9500 . ?
C9_1 C10_1 1.3900 . ?
C10_1 C11_1 1.3900 . ?
C10_1 C29_1 1.50(2) . ?
C11_1 H11_1 0.9500 . ?
C11_1 C12_1 1.3900 . ?
C13_1 C14_1 1.3900 . ?
C13_1 C18_1 1.3900 . ?
C14_1 C15_1 1.3900 . ?
C15_1 H15_1 0.9500 . ?
C15_1 C16_1 1.3900 . ?
C16_1 C17_1 1.3900 . ?
C16_1 C33_1 1.54(2) . ?
C17_1 H17_1 0.9500 . ?
C17_1 C18_1 1.3900 . ?
C19_1 C20_1 1.3900 . ?
C19_1 C24_1 1.3900 . ?
C20_1 C21_1 1.3900 . ?
C21_1 H21_1 0.9500 . ?
C21_1 C22_1 1.3900 . ?
C22_1 C23_1 1.3900 . ?
C22_1 C37_1 1.56(2) . ?
C23_1 H23_1 0.9500 . ?
C23_1 C24_1 1.3900 . ?
C25_1 C26_1 1.454(13) . ?
C25_1 C27_1 1.452(13) . ?
C25_1 C28_1 1.442(13) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C29_1 C30_1 1.457(13) . ?
C29_1 C31_1 1.456(13) . ?
C29_1 C32_1 1.451(13) . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 C34_1 1.480(13) . ?
C33_1 C35_1 1.466(13) . ?
C33_1 C36_1 1.450(13) . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
C37_1 C38_1 1.462(13) . ?
C37_1 C39_1 1.457(13) . ?
C37_1 C40_1 1.452(13) . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C39_1 H39A_1 0.9800 . ?
C39_1 H39B_1 0.9800 . ?
C39_1 H39C_1 0.9800 . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
O14_1 C41_1 1.21(2) . ?
C41_1 O15_1 1.30(2) . ?
C41_1 C42_1 1.53(2) . ?
C42_1 C43_1 1.3900 . ?
C42_1 C47_1 1.3900 . ?
C43_1 H43_1 0.9500 . ?
C43_1 C44_1 1.3900 . ?
C44_1 H44_1 0.9500 . ?
C44_1 C45_1 1.3900 . ?
C45_1 C46_1 1.3900 . ?
C45_1 C48_1 1.505(5) . ?
C46_1 H46_1 0.9500 . ?
C46_1 C47_1 1.3900 . ?
C47_1 H47_1 0.9500 . ?
C48_1 O16_1 1.26(2) . ?
C48_1 O17_1 1.27(2) . ?
O16_1 Fe2_6 2.005(14) . ?
O17_1 Fe3_6 2.044(12) . ?
O18_1 C49_1 1.23(2) . ?
C49_1 O19_1 1.30(2) . ?
C49_1 C50_1 1.52(2) . ?
C50_1 C51_1 1.3900 . ?
C50_1 C55_1 1.3900 . ?
C51_1 H51_1 0.9500 . ?
C51_1 C52_1 1.3900 . ?
C52_1 H52_1 0.9500 . ?
C52_1 C53_1 1.3900 . ?
C53_1 C54_1 1.3900 . ?
C53_1 C56_1 1.48(3) . ?
C54_1 H54_1 0.9500 . ?
C54_1 C55_1 1.3900 . ?
C55_1 H55_1 0.9500 . ?
C56_1 O20_1 1.23(2) . ?
C56_1 O21_1 1.32(2) . ?
O20_1 Fe1_4 2.028(13) . ?
O21_1 Fe2_4 2.026(13) . ?
O1_2 Fe1_2 2.325(11) . ?
O1_2 Fe2_2 2.276(11) . ?
O1_2 Fe3_2 2.327(11) . ?
O1_2 Fe4_2 2.311(11) . ?
Cl1_2 Fe1_2 2.620(5) . ?
Cl1_2 Fe2_2 2.580(5) . ?
Cl1_2 Fe3_2 2.618(5) . ?
Cl1_2 Fe4_2 2.583(5) . ?
Fe1_2 O2_2 2.156(11) . ?
Fe1_2 O10_2 2.103(12) . ?
Fe1_2 O11_2 2.168(13) . ?
Fe1_2 O14_2 2.026(13) . ?
Fe1_2 O17_4 2.097(13) . ?
Fe2_2 O4_2 2.137(13) . ?
Fe2_2 O11_2 2.130(11) . ?
Fe2_2 O12_2 2.135(13) . ?
Fe2_2 O15_2 2.022(13) . ?
Fe2_2 O21_6 2.115(13) . ?
Fe3_2 O6_2 2.163(14) . ?
Fe3_2 O12_2 2.139(12) . ?
Fe3_2 O13_2 2.145(12) . ?
Fe3_2 O19_2 2.078(13) . ?
Fe3_2 O20_6 2.071(13) . ?
Fe4_2 O8_2 2.151(13) . ?
Fe4_2 O10_2 2.111(12) . ?
Fe4_2 O13_2 2.146(13) . ?
Fe4_2 O18_2 2.119(13) . ?
Fe4_2 O16_4 2.078(13) . ?
O2_2 S1_2 1.399(12) . ?
S1_2 O3_2 1.404(13) . ?
S1_2 C2_2 1.814(12) . ?
S1_2 C12_2 1.764(12) . ?
O4_2 S2_2 1.438(12) . ?
S2_2 O5_2 1.451(14) . ?
S2_2 C8_2 1.713(11) . ?
S2_2 C14_2 1.726(12) . ?
O6_2 S3_2 1.448(13) . ?
S3_2 O7_2 1.397(13) . ?
S3_2 C18_2 1.763(12) . ?
S3_2 C20_2 1.711(12) . ?
O8_2 S4_2 1.412(12) . ?
S4_2 O9_2 1.401(13) . ?
S4_2 C6_2 1.702(12) . ?
S4_2 C24_2 1.779(12) . ?
O10_2 C1_2 1.395(13) . ?
O11_2 C7_2 1.365(13) . ?
O12_2 C13_2 1.310(14) . ?
O13_2 C19_2 1.381(14) . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C2_2 C3_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C4_2 C5_2 1.3900 . ?
C4_2 C25_2 1.58(2) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C7_2 C8_2 1.3900 . ?
C7_2 C12_2 1.3900 . ?
C8_2 C9_2 1.3900 . ?
C9_2 H9_2 0.9500 . ?
C9_2 C10_2 1.3900 . ?
C10_2 C11_2 1.3900 . ?
C10_2 C29_2 1.55(2) . ?
C11_2 H11_2 0.9500 . ?
C11_2 C12_2 1.3900 . ?
C13_2 C14_2 1.3900 . ?
C13_2 C18_2 1.3900 . ?
C14_2 C15_2 1.3900 . ?
C15_2 H15_2 0.9500 . ?
C15_2 C16_2 1.3900 . ?
C16_2 C17_2 1.3900 . ?
C16_2 C33_2 1.52(2) . ?
C17_2 H17_2 0.9500 . ?
C17_2 C18_2 1.3900 . ?
C19_2 C20_2 1.3900 . ?
C19_2 C24_2 1.3900 . ?
C20_2 C21_2 1.3900 . ?
C21_2 H21_2 0.9500 . ?
C21_2 C22_2 1.3900 . ?
C22_2 C23_2 1.3900 . ?
C22_2 C37_2 1.58(2) . ?
C23_2 H23_2 0.9500 . ?
C23_2 C24_2 1.3900 . ?
C25_2 C26_2 1.446(14) . ?
C25_2 C27_2 1.442(13) . ?
C25_2 C28_2 1.467(14) . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?
C29_2 C30_2 1.464(13) . ?
C29_2 C31_2 1.463(13) . ?
C29_2 C32_2 1.448(13) . ?
C30_2 H30A_2 0.9800 . ?
C30_2 H30B_2 0.9800 . ?
C30_2 H30C_2 0.9800 . ?
C31_2 H31A_2 0.9800 . ?
C31_2 H31B_2 0.9800 . ?
C31_2 H31C_2 0.9800 . ?
C32_2 H32A_2 0.9800 . ?
C32_2 H32B_2 0.9800 . ?
C32_2 H32C_2 0.9800 . ?
C33_2 C34_2 1.484(14) . ?
C33_2 C35_2 1.439(13) . ?
C33_2 C36_2 1.447(13) . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 H35A_2 0.9800 . ?
C35_2 H35B_2 0.9800 . ?
C35_2 H35C_2 0.9800 . ?
C36_2 H36A_2 0.9800 . ?
C36_2 H36B_2 0.9800 . ?
C36_2 H36C_2 0.9800 . ?
C37_2 C38_2 1.438(14) . ?
C37_2 C39_2 1.439(14) . ?
C37_2 C40_2 1.466(14) . ?
C38_2 H38A_2 0.9800 . ?
C38_2 H38B_2 0.9800 . ?
C38_2 H38C_2 0.9800 . ?
C39_2 H39A_2 0.9800 . ?
C39_2 H39B_2 0.9800 . ?
C39_2 H39C_2 0.9800 . ?
C40_2 H40A_2 0.9800 . ?
C40_2 H40B_2 0.9800 . ?
C40_2 H40C_2 0.9800 . ?
O14_2 C41_2 1.28(2) . ?
C41_2 O15_2 1.19(2) . ?
C41_2 C42_2 1.54(2) . ?
C42_2 C43_2 1.3900 . ?
C42_2 C47_2 1.3900 . ?
C43_2 H43_2 0.9500 . ?
C43_2 C44_2 1.3900 . ?
C44_2 H44_2 0.9500 . ?
C44_2 C45_2 1.3900 . ?
C45_2 C46_2 1.3900 . ?
C45_2 C48_2 1.42(2) . ?
C46_2 H46_2 0.9500 . ?
C46_2 C47_2 1.3900 . ?
C47_2 H47_2 0.9500 . ?
C48_2 O16_2 1.23(2) . ?
C48_2 O17_2 1.35(2) . ?
O18_2 C49_2 1.23(2) . ?
C49_2 O19_2 1.19(2) . ?
C49_2 C50_2 1.53(2) . ?
C50_2 C51_2 1.3900 . ?
C50_2 C55_2 1.3900 . ?
C51_2 H51_2 0.9500 . ?
C51_2 C52_2 1.3900 . ?
C52_2 H52_2 0.9500 . ?
C52_2 C53_2 1.3900 . ?
C53_2 C54_2 1.3900 . ?
C53_2 C56_2 1.504(5) . ?
C54_2 H54_2 0.9500 . ?
C54_2 C55_2 1.3900 . ?
C55_2 H55_2 0.9500 . ?
C56_2 O20_2 1.32(2) . ?
C56_2 O21_2 1.29(2) . ?
O20_2 Fe1_5 2.003(13) . ?
O21_2 Fe2_5 2.041(12) . ?
Cl1_3 Fe1_3 2.617(5) . ?
Cl1_3 Fe2_3 2.583(5) . ?
Cl1_3 Fe3_3 2.616(5) . ?
Cl1_3 Fe4_3 2.584(5) . ?
O1_3 Fe1_3 2.324(11) . ?
O1_3 Fe2_3 2.307(11) . ?
O1_3 Fe3_3 2.318(11) . ?
O1_3 Fe4_3 2.299(11) . ?
Fe1_3 O4_3 2.195(15) . ?
Fe1_3 O11_3 2.084(13) . ?
Fe1_3 O12_3 2.155(13) . ?
Fe1_3 O14_3 2.029(13) . ?
Fe1_3 O21_4 2.079(13) . ?
Fe2_3 O2_3 2.103(13) . ?
Fe2_3 O10_3 2.178(12) . ?
Fe2_3 O11_3 2.174(14) . ?
Fe2_3 O15_3 2.092(13) . ?
Fe2_3 O16_6 2.001(16) . ?
Fe3_3 O8_3 2.096(12) . ?
Fe3_3 O10_3 2.140(12) . ?
Fe3_3 O13_3 2.087(12) . ?
Fe3_3 O19_3 2.041(12) . ?
Fe3_3 O17_6 2.102(15) . ?
Fe4_3 O6_3 2.112(13) . ?
Fe4_3 O12_3 2.178(13) . ?
Fe4_3 O13_3 2.111(11) . ?
Fe4_3 O18_3 2.049(14) . ?
Fe4_3 O20_4 2.060(12) . ?
O2_3 S1_3 1.470(13) . ?
S1_3 O3_3 1.437(14) . ?
S1_3 C6_3 1.737(12) . ?
S1_3 C8_3 1.734(13) . ?
O4_3 S2_3 1.341(13) . ?
S2_3 O5_3 1.338(14) . ?
S2_3 C12_3 1.726(12) . ?
S2_3 C14_3 1.704(13) . ?
O6_3 S3_3 1.464(12) . ?
S3_3 O7_3 1.461(14) . ?
S3_3 C18_3 1.746(13) . ?
S3_3 C20_3 1.780(12) . ?
O8_3 S4_3 1.411(13) . ?
S4_3 O9_3 1.425(13) . ?
S4_3 C2_3 1.748(12) . ?
S4_3 C24_3 1.701(12) . ?
O10_3 C1_3 1.367(13) . ?
O11_3 C7_3 1.343(15) . ?
O12_3 C13_3 1.331(16) . ?
O13_3 C19_3 1.384(13) . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C2_3 C3_3 1.3900 . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.3900 . ?
C4_3 C5_3 1.3900 . ?
C4_3 C25_3 1.59(2) . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.3900 . ?
C7_3 C8_3 1.3900 . ?
C7_3 C12_3 1.3900 . ?
C8_3 C9_3 1.3900 . ?
C9_3 H9_3 0.9500 . ?
C9_3 C10_3 1.3900 . ?
C10_3 C11_3 1.3900 . ?
C10_3 C29_3 1.57(2) . ?
C11_3 H11_3 0.9500 . ?
C11_3 C12_3 1.3900 . ?
C13_3 C14_3 1.3900 . ?
C13_3 C18_3 1.3900 . ?
C14_3 C15_3 1.3900 . ?
C15_3 H15_3 0.9500 . ?
C15_3 C16_3 1.3900 . ?
C16_3 C17_3 1.3900 . ?
C16_3 C33_3 1.57(3) . ?
C17_3 H17_3 0.9500 . ?
C17_3 C18_3 1.3900 . ?
C19_3 C20_3 1.3900 . ?
C19_3 C24_3 1.3900 . ?
C20_3 C21_3 1.3900 . ?
C21_3 H21_3 0.9500 . ?
C21_3 C22_3 1.3900 . ?
C22_3 C23_3 1.3900 . ?
C22_3 C37_3 1.56(2) . ?
C23_3 H23_3 0.9500 . ?
C23_3 C24_3 1.3900 . ?
C25_3 C26_3 1.460(14) . ?
C25_3 C27_3 1.449(13) . ?
C25_3 C28_3 1.451(13) . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C27_3 H27A_3 0.9800 . ?
C27_3 H27B_3 0.9800 . ?
C27_3 H27C_3 0.9800 . ?
C28_3 H28A_3 0.9800 . ?
C28_3 H28B_3 0.9800 . ?
C28_3 H28C_3 0.9800 . ?
C29_3 C30_3 1.454(13) . ?
C29_3 C31_3 1.466(13) . ?
C29_3 C32_3 1.464(13) . ?
C30_3 H30A_3 0.9800 . ?
C30_3 H30B_3 0.9800 . ?
C30_3 H30C_3 0.9800 . ?
C31_3 H31A_3 0.9800 . ?
C31_3 H31B_3 0.9800 . ?
C31_3 H31C_3 0.9800 . ?
C32_3 H32A_3 0.9800 . ?
C32_3 H32B_3 0.9800 . ?
C32_3 H32C_3 0.9800 . ?
C33_3 C34_3 1.444(14) . ?
C33_3 C35_3 1.448(14) . ?
C33_3 C36_3 1.463(14) . ?
C34_3 H34A_3 0.9800 . ?
C34_3 H34B_3 0.9800 . ?
C34_3 H34C_3 0.9800 . ?
C35_3 H35A_3 0.9800 . ?
C35_3 H35B_3 0.9800 . ?
C35_3 H35C_3 0.9800 . ?
C36_3 H36A_3 0.9800 . ?
C36_3 H36B_3 0.9800 . ?
C36_3 H36C_3 0.9800 . ?
C37_3 C38_3 1.460(13) . ?
C37_3 C39_3 1.444(13) . ?
C37_3 C40_3 1.449(13) . ?
C38_3 H38A_3 0.9800 . ?
C38_3 H38B_3 0.9800 . ?
C38_3 H38C_3 0.9800 . ?
C39_3 H39A_3 0.9800 . ?
C39_3 H39B_3 0.9800 . ?
C39_3 H39C_3 0.9800 . ?
C40_3 H40A_3 0.9800 . ?
C40_3 H40B_3 0.9800 . ?
C40_3 H40C_3 0.9800 . ?
O14_3 C41_3 1.30(2) . ?
C41_3 O15_3 1.29(2) . ?
C41_3 C42_3 1.44(2) . ?
C42_3 C43_3 1.3900 . ?
C42_3 C47_3 1.3900 . ?
C43_3 H43_3 0.9500 . ?
C43_3 C44_3 1.3900 . ?
C44_3 H44_3 0.9500 . ?
C44_3 C45_3 1.3900 . ?
C45_3 C46_3 1.3900 . ?
C45_3 C48_3 1.54(2) . ?
C46_3 H46_3 0.9500 . ?
C46_3 C47_3 1.3900 . ?
C47_3 H47_3 0.9500 . ?
C48_3 O16_3 1.30(2) . ?
C48_3 O17_3 1.21(2) . ?
O18_3 C49_3 1.23(2) . ?
C49_3 O19_3 1.30(2) . ?
C49_3 C50_3 1.48(2) . ?
C50_3 C51_3 1.3900 . ?
C50_3 C55_3 1.3900 . ?
C51_3 H51_3 0.9500 . ?
C51_3 C52_3 1.3900 . ?
C52_3 H52_3 0.9500 . ?
C52_3 C53_3 1.3900 . ?
C53_3 C54_3 1.3900 . ?
C53_3 C56_3 1.45(3) . ?
C54_3 H54_3 0.9500 . ?
C54_3 C55_3 1.3900 . ?
C55_3 H55_3 0.9500 . ?
C56_3 O20_3 1.31(2) . ?
C56_3 O21_3 1.18(2) . ?
O20_3 Fe3_5 2.103(13) . ?
O21_3 Fe4_5 2.035(13) . ?
Cl1_4 Fe1_4 2.598(5) . ?
Cl1_4 Fe2_4 2.601(5) . ?
Cl1_4 Fe3_4 2.595(5) . ?
Cl1_4 Fe4_4 2.603(5) . ?
O1_4 Fe1_4 2.304(11) . ?
O1_4 Fe2_4 2.285(11) . ?
O1_4 Fe3_4 2.280(11) . ?
O1_4 Fe4_4 2.306(11) . ?
Fe1_4 O2_4 2.057(13) . ?
Fe1_4 O10_4 2.145(12) . ?
Fe1_4 O11_4 2.169(11) . ?
Fe1_4 O19_4 2.097(12) . ?
Fe2_4 O4_4 2.097(11) . ?
Fe2_4 O11_4 2.115(12) . ?
Fe2_4 O12_4 2.108(12) . ?
Fe2_4 O15_4 2.077(14) . ?
Fe3_4 O6_4 2.146(12) . ?
Fe3_4 O12_4 2.114(12) . ?
Fe3_4 O13_4 2.156(12) . ?
Fe3_4 O14_4 2.061(13) . ?
Fe3_4 O16_5 2.025(13) . ?
Fe4_4 O8_4 2.092(12) . ?
Fe4_4 O10_4 2.102(13) . ?
Fe4_4 O13_4 2.154(11) . ?
Fe4_4 O18_4 1.998(13) . ?
Fe4_4 O17_5 1.984(14) . ?
O2_4 S1_4 1.484(13) . ?
S1_4 O3_4 1.439(13) . ?
S1_4 C2_4 1.784(11) . ?
S1_4 C12_4 1.754(10) . ?
O4_4 S2_4 1.460(13) . ?
S2_4 O5_4 1.458(13) . ?
S2_4 C8_4 1.715(11) . ?
S2_4 C18_4 1.721(11) . ?
O6_4 S3_4 1.479(13) . ?
S3_4 O7_4 1.421(12) . ?
S3_4 C14_4 1.761(11) . ?
S3_4 C24_4 1.701(10) . ?
O8_4 S4_4 1.471(13) . ?
S4_4 O9_4 1.420(12) . ?
S4_4 C6_4 1.729(11) . ?
S4_4 C20_4 1.760(10) . ?
O10_4 C1_4 1.402(14) . ?
O11_4 C7_4 1.371(14) . ?
O12_4 C13_4 1.349(13) . ?
O13_4 C19_4 1.357(13) . ?
C1_4 C2_4 1.3900 . ?
C1_4 C6_4 1.3900 . ?
C2_4 C3_4 1.3900 . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.3900 . ?
C4_4 C5_4 1.3900 . ?
C4_4 C25_4 1.49(2) . ?
C5_4 H5_4 0.9500 . ?
C5_4 C6_4 1.3900 . ?
C7_4 C8_4 1.3900 . ?
C7_4 C12_4 1.3900 . ?
C8_4 C9_4 1.3900 . ?
C9_4 H9_4 0.9500 . ?
C9_4 C10_4 1.3900 . ?
C10_4 C11_4 1.3900 . ?
C10_4 C29_4 1.47(2) . ?
C11_4 H11_4 0.9500 . ?
C11_4 C12_4 1.3900 . ?
C13_4 C14_4 1.3900 . ?
C13_4 C18_4 1.3900 . ?
C14_4 C15_4 1.3900 . ?
C15_4 H15_4 0.9500 . ?
C15_4 C16_4 1.3900 . ?
C16_4 C17_4 1.3900 . ?
C16_4 C33_4 1.56(2) . ?
C17_4 H17_4 0.9500 . ?
C17_4 C18_4 1.3900 . ?
C19_4 C20_4 1.3900 . ?
C19_4 C24_4 1.3900 . ?
C20_4 C21_4 1.3900 . ?
C21_4 H21_4 0.9500 . ?
C21_4 C22_4 1.3900 . ?
C22_4 C23_4 1.3900 . ?
C22_4 C37_4 1.50(2) . ?
C23_4 H23_4 0.9500 . ?
C23_4 C24_4 1.3900 . ?
C25_4 C26_4 1.433(13) . ?
C25_4 C27_4 1.495(13) . ?
C25_4 C28_4 1.449(13) . ?
C26_4 H26A_4 0.9800 . ?
C26_4 H26B_4 0.9800 . ?
C26_4 H26C_4 0.9800 . ?
C27_4 H27A_4 0.9800 . ?
C27_4 H27B_4 0.9800 . ?
C27_4 H27C_4 0.9800 . ?
C28_4 H28A_4 0.9800 . ?
C28_4 H28B_4 0.9800 . ?
C28_4 H28C_4 0.9800 . ?
C29_4 C30_4 1.412(13) . ?
C29_4 C31_4 1.468(14) . ?
C29_4 C32_4 1.434(14) . ?
C30_4 H30A_4 0.9800 . ?
C30_4 H30B_4 0.9800 . ?
C30_4 H30C_4 0.9800 . ?
C31_4 H31A_4 0.9800 . ?
C31_4 H31B_4 0.9800 . ?
C31_4 H31C_4 0.9800 . ?
C32_4 H32A_4 0.9800 . ?
C32_4 H32B_4 0.9800 . ?
C32_4 H32C_4 0.9800 . ?
C33_4 C34_4 1.434(13) . ?
C33_4 C35_4 1.449(13) . ?
C33_4 C36_4 1.468(13) . ?
C34_4 H34A_4 0.9800 . ?
C34_4 H34B_4 0.9800 . ?
C34_4 H34C_4 0.9800 . ?
C35_4 H35A_4 0.9800 . ?
C35_4 H35B_4 0.9800 . ?
C35_4 H35C_4 0.9800 . ?
C36_4 H36A_4 0.9800 . ?
C36_4 H36B_4 0.9800 . ?
C36_4 H36C_4 0.9800 . ?
C37_4 C38_4 1.437(13) . ?
C37_4 C39_4 1.457(13) . ?
C37_4 C40_4 1.431(13) . ?
C38_4 H38A_4 0.9800 . ?
C38_4 H38B_4 0.9800 . ?
C38_4 H38C_4 0.9800 . ?
C39_4 H39A_4 0.9800 . ?
C39_4 H39B_4 0.9800 . ?
C39_4 H39C_4 0.9800 . ?
C40_4 H40A_4 0.9800 . ?
C40_4 H40B_4 0.9800 . ?
C40_4 H40C_4 0.9800 . ?
O14_4 C41_4 1.34(2) . ?
C41_4 O15_4 1.20(2) . ?
C41_4 C42_4 1.50(3) . ?
C42_4 C43_4 1.3900 . ?
C42_4 C47_4 1.3900 . ?
C43_4 H43_4 0.9500 . ?
C43_4 C44_4 1.3900 . ?
C44_4 H44_4 0.9500 . ?
C44_4 C45_4 1.3900 . ?
C45_4 C46_4 1.3900 . ?
C45_4 C48_4 1.38(2) . ?
C46_4 H46_4 0.9500 . ?
C46_4 C47_4 1.3900 . ?
C47_4 H47_4 0.9500 . ?
C48_4 O16_4 1.24(2) . ?
C48_4 O17_4 1.29(2) . ?
O18_4 C49_4 1.30(2) . ?
C49_4 O19_4 1.27(2) . ?
C49_4 C50_4 1.43(2) . ?
C50_4 C51_4 1.3900 . ?
C50_4 C55_4 1.3900 . ?
C51_4 H51_4 0.9500 . ?
C51_4 C52_4 1.3900 . ?
C52_4 H52_4 0.9500 . ?
C52_4 C53_4 1.3900 . ?
C53_4 C54_4 1.3900 . ?
C53_4 C56_4 1.49(2) . ?
C54_4 H54_4 0.9500 . ?
C54_4 C55_4 1.3900 . ?
C55_4 H55_4 0.9500 . ?
C56_4 O20_4 1.30(2) . ?
C56_4 O21_4 1.22(2) . ?
Cl1_5 Fe1_5 2.595(5) . ?
Cl1_5 Fe2_5 2.604(5) . ?
Cl1_5 Fe3_5 2.594(5) . ?
Cl1_5 Fe4_5 2.605(5) . ?
O1_5 Fe1_5 2.295(10) . ?
O1_5 Fe2_5 2.309(11) . ?
O1_5 Fe3_5 2.291(10) . ?
O1_5 Fe4_5 2.292(11) . ?
Fe1_5 O2_5 2.111(13) . ?
Fe1_5 O10_5 2.132(12) . ?
Fe1_5 O11_5 2.121(13) . ?
Fe1_5 O15_5 2.036(14) . ?
Fe2_5 O4_5 2.071(14) . ?
Fe2_5 O11_5 2.119(12) . ?
Fe2_5 O12_5 2.114(12) . ?
Fe2_5 O19_5 2.073(13) . ?
Fe3_5 O6_5 2.109(12) . ?
Fe3_5 O12_5 2.149(13) . ?
Fe3_5 O13_5 2.132(12) . ?
Fe3_5 O18_5 1.995(14) . ?
Fe4_5 O8_5 2.114(13) . ?
Fe4_5 O10_5 2.103(12) . ?
Fe4_5 O13_5 2.096(13) . ?
Fe4_5 O14_5 2.070(12) . ?
O2_5 S1_5 1.455(13) . ?
S1_5 O3_5 1.443(12) . ?
S1_5 C2_5 1.758(11) . ?
S1_5 C12_5 1.782(12) . ?
O4_5 S2_5 1.492(13) . ?
S2_5 O5_5 1.460(14) . ?
S2_5 C8_5 1.754(12) . ?
S2_5 C18_5 1.707(11) . ?
O6_5 S3_5 1.475(13) . ?
S3_5 O7_5 1.430(13) . ?
S3_5 C14_5 1.772(12) . ?
S3_5 C20_5 1.760(12) . ?
O8_5 S4_5 1.423(13) . ?
S4_5 O9_5 1.427(14) . ?
S4_5 C6_5 1.723(11) . ?
S4_5 C24_5 1.729(12) . ?
O10_5 C1_5 1.369(14) . ?
O11_5 C7_5 1.433(14) . ?
O12_5 C13_5 1.384(14) . ?
O13_5 C19_5 1.409(14) . ?
C1_5 C2_5 1.3900 . ?
C1_5 C6_5 1.3900 . ?
C2_5 C3_5 1.3900 . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.3900 . ?
C4_5 C5_5 1.3900 . ?
C4_5 C25_5 1.54(2) . ?
C5_5 H5_5 0.9500 . ?
C5_5 C6_5 1.3900 . ?
C7_5 C8_5 1.3900 . ?
C7_5 C12_5 1.3900 . ?
C8_5 C9_5 1.3900 . ?
C9_5 H9_5 0.9500 . ?
C9_5 C10_5 1.3900 . ?
C10_5 C11_5 1.3900 . ?
C10_5 C29_5 1.40(2) . ?
C11_5 H11_5 0.9500 . ?
C11_5 C12_5 1.3900 . ?
C13_5 C14_5 1.3900 . ?
C13_5 C18_5 1.3900 . ?
C14_5 C15_5 1.3900 . ?
C15_5 H15_5 0.9500 . ?
C15_5 C16_5 1.3900 . ?
C16_5 C17_5 1.3900 . ?
C16_5 C33_5 1.48(2) . ?
C17_5 H17_5 0.9500 . ?
C17_5 C18_5 1.3900 . ?
C19_5 C20_5 1.3900 . ?
C19_5 C24_5 1.3900 . ?
C20_5 C21_5 1.3900 . ?
C21_5 H21_5 0.9500 . ?
C21_5 C22_5 1.3900 . ?
C22_5 C23_5 1.3900 . ?
C22_5 C37_5 1.59(2) . ?
C23_5 H23_5 0.9500 . ?
C23_5 C24_5 1.3900 . ?
C25_5 C26_5 1.443(13) . ?
C25_5 C27_5 1.476(13) . ?
C25_5 C28_5 1.466(13) . ?
C26_5 H26A_5 0.9800 . ?
C26_5 H26B_5 0.9800 . ?
C26_5 H26C_5 0.9800 . ?
C27_5 H27A_5 0.9800 . ?
C27_5 H27B_5 0.9800 . ?
C27_5 H27C_5 0.9800 . ?
C28_5 H28A_5 0.9800 . ?
C28_5 H28B_5 0.9800 . ?
C28_5 H28C_5 0.9800 . ?
C29_5 C30_5 1.467(14) . ?
C29_5 C31_5 1.479(13) . ?
C29_5 C32_5 1.457(13) . ?
C30_5 H30A_5 0.9800 . ?
C30_5 H30B_5 0.9800 . ?
C30_5 H30C_5 0.9800 . ?
C31_5 H31A_5 0.9800 . ?
C31_5 H31B_5 0.9800 . ?
C31_5 H31C_5 0.9800 . ?
C32_5 H32A_5 0.9800 . ?
C32_5 H32B_5 0.9800 . ?
C32_5 H32C_5 0.9800 . ?
C33_5 C34_5 1.468(13) . ?
C33_5 C35_5 1.484(13) . ?
C33_5 C36_5 1.459(13) . ?
C34_5 H34A_5 0.9800 . ?
C34_5 H34B_5 0.9800 . ?
C34_5 H34C_5 0.9800 . ?
C35_5 H35A_5 0.9800 . ?
C35_5 H35B_5 0.9800 . ?
C35_5 H35C_5 0.9800 . ?
C36_5 H36A_5 0.9800 . ?
C36_5 H36B_5 0.9800 . ?
C36_5 H36C_5 0.9800 . ?
C37_5 C38_5 1.477(13) . ?
C37_5 C39_5 1.443(13) . ?
C37_5 C40_5 1.451(13) . ?
C38_5 H38A_5 0.9800 . ?
C38_5 H38B_5 0.9800 . ?
C38_5 H38C_5 0.9800 . ?
C39_5 H39A_5 0.9800 . ?
C39_5 H39B_5 0.9800 . ?
C39_5 H39C_5 0.9800 . ?
C40_5 H40A_5 0.9800 . ?
C40_5 H40B_5 0.9800 . ?
C40_5 H40C_5 0.9800 . ?
O14_5 C41_5 1.30(2) . ?
C41_5 O15_5 1.22(2) . ?
C41_5 C42_5 1.56(2) . ?
C42_5 C43_5 1.3900 . ?
C42_5 C47_5 1.3900 . ?
C43_5 H43_5 0.9500 . ?
C43_5 C44_5 1.3900 . ?
C44_5 H44_5 0.9500 . ?
C44_5 C45_5 1.3900 . ?
C45_5 C46_5 1.3900 . ?
C45_5 C48_5 1.46(2) . ?
C46_5 H46_5 0.9500 . ?
C46_5 C47_5 1.3900 . ?
C47_5 H47_5 0.9500 . ?
C48_5 O16_5 1.29(2) . ?
C48_5 O17_5 1.23(2) . ?
O18_5 C49_5 1.24(2) . ?
C49_5 O19_5 1.28(2) . ?
C49_5 C50_5 1.503(5) . ?
C50_5 C51_5 1.3900 . ?
C50_5 C55_5 1.3900 . ?
C51_5 H51_5 0.9500 . ?
C51_5 C52_5 1.3900 . ?
C52_5 H52_5 0.9500 . ?
C52_5 C53_5 1.3900 . ?
C53_5 C54_5 1.3900 . ?
C53_5 C56_5 1.54(2) . ?
C54_5 H54_5 0.9500 . ?
C54_5 C55_5 1.3900 . ?
C55_5 H55_5 0.9500 . ?
C56_5 O20_5 1.25(2) . ?
C56_5 O21_5 1.22(2) . ?
O20_5 Fe4_6 2.084(14) . ?
O21_5 Fe1_6 2.026(13) . ?
Cl1_6 Fe1_6 2.619(5) . ?
Cl1_6 Fe2_6 2.578(5) . ?
Cl1_6 Fe3_6 2.620(5) . ?
Cl1_6 Fe4_6 2.578(5) . ?
O1_6 Fe1_6 2.326(11) . ?
O1_6 Fe2_6 2.272(11) . ?
O1_6 Fe3_6 2.296(11) . ?
O1_6 Fe4_6 2.282(11) . ?
Fe1_6 O2_6 2.036(15) . ?
Fe1_6 O10_6 2.129(12) . ?
Fe1_6 O11_6 2.179(13) . ?
Fe1_6 O18_6 1.995(12) . ?
Fe2_6 O4_6 2.127(13) . ?
Fe2_6 O11_6 2.151(13) . ?
Fe2_6 O12_6 2.164(12) . ?
Fe2_6 O19_6 2.054(14) . ?
Fe3_6 O6_6 2.126(13) . ?
Fe3_6 O12_6 2.145(14) . ?
Fe3_6 O13_6 2.130(13) . ?
Fe3_6 O15_6 2.072(14) . ?
Fe4_6 O8_6 2.117(13) . ?
Fe4_6 O10_6 2.119(15) . ?
Fe4_6 O13_6 2.199(13) . ?
Fe4_6 O14_6 2.072(15) . ?
O2_6 S1_6 1.495(15) . ?
S1_6 O3_6 1.446(15) . ?
S1_6 C6_6 1.738(13) . ?
S1_6 C7_6 1.747(12) . ?
O4_6 S2_6 1.460(13) . ?
S2_6 O5_6 1.466(13) . ?
S2_6 C9_6 1.760(12) . ?
S2_6 C18_6 1.742(11) . ?
O6_6 S3_6 1.436(14) . ?
S3_6 O7_6 1.422(13) . ?
S3_6 C14_6 1.757(12) . ?
S3_6 C24_6 1.723(12) . ?
O8_6 S4_6 1.480(15) . ?
S4_6 O9_6 1.456(13) . ?
S4_6 C2_6 1.742(14) . ?
S4_6 C20_6 1.754(13) . ?
O10_6 C1_6 1.356(16) . ?
O11_6 C8_6 1.354(16) . ?
O12_6 C13_6 1.346(14) . ?
O13_6 C19_6 1.343(14) . ?
C1_6 C2_6 1.3900 . ?
C1_6 C6_6 1.3900 . ?
C2_6 C3_6 1.3900 . ?
C3_6 H3_6 0.9500 . ?
C3_6 C4_6 1.3900 . ?
C4_6 C5_6 1.3900 . ?
C4_6 C25_6 1.69(3) . ?
C5_6 H5_6 0.9500 . ?
C5_6 C6_6 1.3900 . ?
C7_6 C8_6 1.3900 . ?
C7_6 C12_6 1.3900 . ?
C8_6 C9_6 1.3900 . ?
C9_6 C10_6 1.3900 . ?
C10_6 H10_6 0.9500 . ?
C10_6 C11_6 1.3900 . ?
C11_6 C12_6 1.3900 . ?
C11_6 C29_6 1.63(2) . ?
C12_6 H12_6 0.9500 . ?
C13_6 C14_6 1.3900 . ?
C13_6 C18_6 1.3900 . ?
C14_6 C15_6 1.3900 . ?
C15_6 H15_6 0.9500 . ?
C15_6 C16_6 1.3900 . ?
C16_6 C17_6 1.3900 . ?
C16_6 C33_6 1.52(2) . ?
C17_6 H17_6 0.9500 . ?
C17_6 C18_6 1.3900 . ?
C19_6 C20_6 1.3900 . ?
C19_6 C24_6 1.3900 . ?
C20_6 C21_6 1.3900 . ?
C21_6 H21_6 0.9500 . ?
C21_6 C22_6 1.3900 . ?
C22_6 C23_6 1.3900 . ?
C22_6 C37_6 1.54(3) . ?
C23_6 H23_6 0.9500 . ?
C23_6 C24_6 1.3900 . ?
C25_6 C26_6 1.465(14) . ?
C25_6 C27_6 1.464(14) . ?
C25_6 C28_6 1.450(14) . ?
C26_6 H26A_6 0.9800 . ?
C26_6 H26B_6 0.9800 . ?
C26_6 H26C_6 0.9800 . ?
C27_6 H27A_6 0.9800 . ?
C27_6 H27B_6 0.9800 . ?
C27_6 H27C_6 0.9800 . ?
C28_6 H28A_6 0.9800 . ?
C28_6 H28B_6 0.9800 . ?
C28_6 H28C_6 0.9800 . ?
C29_6 C30_6 1.493(13) . ?
C29_6 C31_6 1.469(13) . ?
C29_6 C32_6 1.470(13) . ?
C30_6 H30A_6 0.9800 . ?
C30_6 H30B_6 0.9800 . ?
C30_6 H30C_6 0.9800 . ?
C31_6 H31A_6 0.9800 . ?
C31_6 H31B_6 0.9800 . ?
C31_6 H31C_6 0.9800 . ?
C32_6 H32A_6 0.9800 . ?
C32_6 H32B_6 0.9800 . ?
C32_6 H32C_6 0.9800 . ?
C33_6 C34_6 1.470(13) . ?
C33_6 C35_6 1.470(13) . ?
C33_6 C36_6 1.496(13) . ?
C34_6 H34A_6 0.9800 . ?
C34_6 H34B_6 0.9800 . ?
C34_6 H34C_6 0.9800 . ?
C35_6 H35A_6 0.9800 . ?
C35_6 H35B_6 0.9800 . ?
C35_6 H35C_6 0.9800 . ?
C36_6 H36A_6 0.9800 . ?
C36_6 H36B_6 0.9800 . ?
C36_6 H36C_6 0.9800 . ?
C37_6 C38_6 1.460(14) . ?
C37_6 C39_6 1.475(14) . ?
C37_6 C40_6 1.475(14) . ?
C38_6 H38A_6 0.9800 . ?
C38_6 H38B_6 0.9800 . ?
C38_6 H38C_6 0.9800 . ?
C39_6 H39A_6 0.9800 . ?
C39_6 H39B_6 0.9800 . ?
C39_6 H39C_6 0.9800 . ?
C40_6 H40A_6 0.9800 . ?
C40_6 H40B_6 0.9800 . ?
C40_6 H40C_6 0.9800 . ?
O14_6 C41_6 1.22(2) . ?
C41_6 O15_6 1.31(3) . ?
C41_6 C42_6 1.47(3) . ?
C42_6 C43_6 1.3900 . ?
C42_6 C47_6 1.3900 . ?
C43_6 H43_6 0.9500 . ?
C43_6 C44_6 1.3900 . ?
C44_6 H44_6 0.9500 . ?
C44_6 C45_6 1.3900 . ?
C45_6 C46_6 1.3900 . ?
C45_6 C48_6 1.44(3) . ?
C46_6 H46_6 0.9500 . ?
C46_6 C47_6 1.3900 . ?
C47_6 H47_6 0.9500 . ?
C48_6 O16_6 1.21(2) . ?
C48_6 O17_6 1.39(2) . ?
O18_6 C49_6 1.24(2) . ?
C49_6 O19_6 1.30(2) . ?
C49_6 C50_6 1.52(2) . ?
C50_6 C51_6 1.3900 . ?
C50_6 C55_6 1.3900 . ?
C51_6 H51_6 0.9500 . ?
C51_6 C52_6 1.3900 . ?
C52_6 H52_6 0.9500 . ?
C52_6 C53_6 1.3900 . ?
C53_6 C54_6 1.3900 . ?
C53_6 C56_6 1.50(2) . ?
C54_6 H54_6 0.9500 . ?
C54_6 C55_6 1.3900 . ?
C55_6 H55_6 0.9500 . ?
C56_6 O20_6 1.29(2) . ?
C56_6 O21_6 1.24(2) . ?

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
Fe1_1 O1_1 Fe4_1 83.8(4) . . ?
Fe2_1 O1_1 Fe1_1 83.2(4) . . ?
Fe2_1 O1_1 Fe3_1 83.6(4) . . ?
Fe2_1 O1_1 Fe4_1 142.1(9) . . ?
Fe3_1 O1_1 Fe1_1 141.7(9) . . ?
Fe3_1 O1_1 Fe4_1 84.9(4) . . ?
Fe1_1 Cl1_1 Fe3_1 112.6(2) . . ?
Fe1_1 Cl1_1 Fe4_1 72.32(17) . . ?
Fe2_1 Cl1_1 Fe1_1 71.56(17) . . ?
Fe2_1 Cl1_1 Fe3_1 71.70(17) . . ?
Fe2_1 Cl1_1 Fe4_1 113.0(2) . . ?
Fe3_1 Cl1_1 Fe4_1 73.05(17) . . ?
O2_1 Fe1_1 O1_1 169.0(6) . . ?
O2_1 Fe1_1 Cl1_1 176.2(4) . . ?
O2_1 Fe1_1 O10_1 86.6(5) . . ?
O10_1 Fe1_1 O1_1 84.5(5) . . ?
O10_1 Fe1_1 Cl1_1 95.2(4) . . ?
O11_1 Fe1_1 O1_1 84.7(5) . . ?
O11_1 Fe1_1 Cl1_1 95.3(3) . . ?
O11_1 Fe1_1 O2_1 88.2(5) . . ?
O11_1 Fe1_1 O10_1 86.7(5) . . ?
O14_1 Fe1_1 O1_1 100.5(5) . . ?
O14_1 Fe1_1 Cl1_1 89.9(4) . . ?
O14_1 Fe1_1 O2_1 88.3(6) . . ?
O14_1 Fe1_1 O10_1 174.9(5) . . ?
O14_1 Fe1_1 O11_1 92.9(5) . . ?
O16_3 Fe1_1 O1_1 99.1(5) . . ?
O16_3 Fe1_1 Cl1_1 88.5(4) . . ?
O16_3 Fe1_1 O2_1 88.0(5) . . ?
O16_3 Fe1_1 O10_1 94.0(5) . . ?
O16_3 Fe1_1 O11_1 176.1(5) . . ?
O16_3 Fe1_1 O14_1 86.0(5) . . ?
O4_1 Fe2_1 O1_1 168.8(6) . . ?
O4_1 Fe2_1 Cl1_1 176.2(4) . . ?
O4_1 Fe2_1 O11_1 85.9(5) . . ?
O4_1 Fe2_1 O12_1 87.8(5) . . ?
O11_1 Fe2_1 O1_1 85.2(5) . . ?
O11_1 Fe2_1 Cl1_1 95.5(4) . . ?
O11_1 Fe2_1 O12_1 86.7(5) . . ?
O12_1 Fe2_1 O1_1 84.9(5) . . ?
O12_1 Fe2_1 Cl1_1 95.8(4) . . ?
O15_1 Fe2_1 O1_1 97.7(5) . . ?
O15_1 Fe2_1 Cl1_1 86.7(4) . . ?
O15_1 Fe2_1 O4_1 89.7(5) . . ?
O15_1 Fe2_1 O11_1 94.3(5) . . ?
O15_1 Fe2_1 O12_1 177.2(5) . . ?
O15_1 Fe2_1 O17_2 84.8(5) . . ?
O17_2 Fe2_1 O1_1 101.2(5) . . ?
O17_2 Fe2_1 Cl1_1 90.9(4) . . ?
O17_2 Fe2_1 O4_1 87.7(5) . . ?
O17_2 Fe2_1 O11_1 173.5(5) . . ?
O17_2 Fe2_1 O12_1 93.9(5) . . ?
O6_1 Fe3_1 O1_1 166.8(6) . . ?
O6_1 Fe3_1 Cl1_1 178.3(4) . . ?
O6_1 Fe3_1 O12_1 85.0(5) . . ?
O12_1 Fe3_1 O1_1 84.5(5) . . ?
O12_1 Fe3_1 Cl1_1 95.2(3) . . ?
O13_1 Fe3_1 O1_1 83.5(5) . . ?
O13_1 Fe3_1 Cl1_1 94.1(3) . . ?
O13_1 Fe3_1 O6_1 87.6(5) . . ?
O13_1 Fe3_1 O12_1 84.7(5) . . ?
O19_1 Fe3_1 O1_1 100.3(5) . . ?
O19_1 Fe3_1 Cl1_1 89.8(4) . . ?
O19_1 Fe3_1 O6_1 90.0(5) . . ?
O19_1 Fe3_1 O12_1 174.8(5) . . ?
O19_1 Fe3_1 O13_1 93.7(5) . . ?
O16_2 Fe3_1 O1_1 99.6(5) . . ?
O16_2 Fe3_1 Cl1_1 89.1(3) . . ?
O16_2 Fe3_1 O6_1 89.2(5) . . ?
O16_2 Fe3_1 O12_1 94.8(5) . . ?
O16_2 Fe3_1 O13_1 176.8(5) . . ?
O16_2 Fe3_1 O19_1 86.6(5) . . ?
O8_1 Fe4_1 O1_1 165.7(6) . . ?
O8_1 Fe4_1 Cl1_1 178.6(4) . . ?
O8_1 Fe4_1 O10_1 85.8(5) . . ?
O8_1 Fe4_1 O13_1 86.3(5) . . ?
O10_1 Fe4_1 O1_1 84.6(5) . . ?
O10_1 Fe4_1 Cl1_1 95.4(4) . . ?
O13_1 Fe4_1 O1_1 82.2(5) . . ?
O13_1 Fe4_1 Cl1_1 93.1(4) . . ?
O13_1 Fe4_1 O10_1 83.9(4) . . ?
O18_1 Fe4_1 O1_1 100.5(5) . . ?
O18_1 Fe4_1 Cl1_1 89.9(4) . . ?
O18_1 Fe4_1 O8_1 88.8(5) . . ?
O18_1 Fe4_1 O10_1 174.6(5) . . ?
O18_1 Fe4_1 O13_1 94.9(5) . . ?
O18_1 Fe4_1 O17_3 85.3(5) . . ?
O17_3 Fe4_1 O1_1 100.5(5) . . ?
O17_3 Fe4_1 Cl1_1 89.6(4) . . ?
O17_3 Fe4_1 O8_1 91.0(5) . . ?
O17_3 Fe4_1 O10_1 95.7(5) . . ?
O17_3 Fe4_1 O13_1 177.2(5) . . ?
S1_1 O2_1 Fe1_1 119.3(7) . . ?
O2_1 S1_1 C2_1 110.1(9) . . ?
O2_1 S1_1 C12_1 108.2(8) . . ?
O3_1 S1_1 O2_1 113.5(8) . . ?
O3_1 S1_1 C2_1 108.6(9) . . ?
O3_1 S1_1 C12_1 107.9(8) . . ?
C2_1 S1_1 C12_1 108.4(7) . . ?
S2_1 O4_1 Fe2_1 122.7(9) . . ?
O4_1 S2_1 C8_1 108.0(8) . . ?
O4_1 S2_1 C14_1 107.7(8) . . ?
O5_1 S2_1 O4_1 117.8(9) . . ?
O5_1 S2_1 C8_1 107.5(8) . . ?
O5_1 S2_1 C14_1 106.8(8) . . ?
C8_1 S2_1 C14_1 108.9(7) . . ?
S3_1 O6_1 Fe3_1 121.7(8) . . ?
O6_1 S3_1 O7_1 116.1(8) . . ?
O6_1 S3_1 C18_1 110.6(8) . . ?
O6_1 S3_1 C20_1 107.7(8) . . ?
O7_1 S3_1 C18_1 106.0(8) . . ?
O7_1 S3_1 C20_1 109.9(8) . . ?
C20_1 S3_1 C18_1 106.1(7) . . ?
S4_1 O8_1 Fe4_1 121.6(8) . . ?
O8_1 S4_1 C6_1 106.4(8) . . ?
O8_1 S4_1 C24_1 111.2(8) . . ?
O9_1 S4_1 O8_1 116.4(9) . . ?
O9_1 S4_1 C6_1 109.2(9) . . ?
O9_1 S4_1 C24_1 107.0(8) . . ?
C24_1 S4_1 C6_1 106.1(7) . . ?
Fe4_1 O10_1 Fe1_1 89.9(5) . . ?
C1_1 O10_1 Fe1_1 132.2(11) . . ?
C1_1 O10_1 Fe4_1 134.9(12) . . ?
Fe2_1 O11_1 Fe1_1 92.0(5) . . ?
C7_1 O11_1 Fe1_1 130.9(9) . . ?
C7_1 O11_1 Fe2_1 135.2(10) . . ?
Fe2_1 O12_1 Fe3_1 90.3(4) . . ?
C13_1 O12_1 Fe2_1 130.9(10) . . ?
C13_1 O12_1 Fe3_1 135.8(10) . . ?
Fe3_1 O13_1 Fe4_1 92.6(5) . . ?
C19_1 O13_1 Fe3_1 131.9(10) . . ?
C19_1 O13_1 Fe4_1 133.4(10) . . ?
O10_1 C1_1 C2_1 122.1(14) . . ?
O10_1 C1_1 C6_1 117.6(14) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C1_1 C2_1 S1_1 125.8(11) . . ?
C3_1 C2_1 S1_1 114.0(11) . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C3_1 C4_1 C25_1 116.2(14) . . ?
C5_1 C4_1 C25_1 123.8(14) . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C1_1 C6_1 S4_1 128.0(11) . . ?
C5_1 C6_1 S4_1 111.9(11) . . ?
C5_1 C6_1 C1_1 120.0 . . ?
O11_1 C7_1 C8_1 118.5(12) . . ?
O11_1 C7_1 C12_1 121.5(12) . . ?
C8_1 C7_1 C12_1 120.0 . . ?
C7_1 C8_1 S2_1 126.6(10) . . ?
C7_1 C8_1 C9_1 120.0 . . ?
C9_1 C8_1 S2_1 113.4(10) . . ?
C8_1 C9_1 H9_1 120.0 . . ?
C10_1 C9_1 C8_1 120.0 . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C9_1 C10_1 C11_1 120.0 . . ?
C9_1 C10_1 C29_1 117.7(13) . . ?
C11_1 C10_1 C29_1 121.9(12) . . ?
C10_1 C11_1 H11_1 120.0 . . ?
C12_1 C11_1 C10_1 120.0 . . ?
C12_1 C11_1 H11_1 120.0 . . ?
C7_1 C12_1 S1_1 127.4(10) . . ?
C11_1 C12_1 S1_1 112.6(10) . . ?
C11_1 C12_1 C7_1 120.0 . . ?
O12_1 C13_1 C14_1 121.8(12) . . ?
O12_1 C13_1 C18_1 118.0(12) . . ?
C14_1 C13_1 C18_1 120.0 . . ?
C13_1 C14_1 S2_1 126.5(10) . . ?
C15_1 C14_1 S2_1 113.4(10) . . ?
C15_1 C14_1 C13_1 120.0 . . ?
C14_1 C15_1 H15_1 120.0 . . ?
C14_1 C15_1 C16_1 120.0 . . ?
C16_1 C15_1 H15_1 120.0 . . ?
C15_1 C16_1 C33_1 119.1(12) . . ?
C17_1 C16_1 C15_1 120.0 . . ?
C17_1 C16_1 C33_1 120.8(12) . . ?
C16_1 C17_1 H17_1 120.0 . . ?
C16_1 C17_1 C18_1 120.0 . . ?
C18_1 C17_1 H17_1 120.0 . . ?
C13_1 C18_1 S3_1 125.9(9) . . ?
C17_1 C18_1 S3_1 114.1(9) . . ?
C17_1 C18_1 C13_1 120.0 . . ?
O13_1 C19_1 C20_1 119.8(12) . . ?
O13_1 C19_1 C24_1 120.2(12) . . ?
C20_1 C19_1 C24_1 120.0 . . ?
C19_1 C20_1 S3_1 129.5(9) . . ?
C21_1 C20_1 S3_1 110.5(9) . . ?
C21_1 C20_1 C19_1 120.0 . . ?
C20_1 C21_1 H21_1 120.0 . . ?
C20_1 C21_1 C22_1 120.0 . . ?
C22_1 C21_1 H21_1 120.0 . . ?
C21_1 C22_1 C37_1 121.1(11) . . ?
C23_1 C22_1 C21_1 120.0 . . ?
C23_1 C22_1 C37_1 118.6(11) . . ?
C22_1 C23_1 H23_1 120.0 . . ?
C22_1 C23_1 C24_1 120.0 . . ?
C24_1 C23_1 H23_1 120.0 . . ?
C19_1 C24_1 S4_1 127.2(9) . . ?
C23_1 C24_1 S4_1 112.7(9) . . ?
C23_1 C24_1 C19_1 120.0 . . ?
C26_1 C25_1 C4_1 118.6(18) . . ?
C27_1 C25_1 C4_1 107.8(16) . . ?
C27_1 C25_1 C26_1 104.8(13) . . ?
C28_1 C25_1 C4_1 113.3(17) . . ?
C28_1 C25_1 C26_1 103.4(13) . . ?
C28_1 C25_1 C27_1 108.2(14) . . ?
C25_1 C26_1 H26A_1 109.5 . . ?
C25_1 C26_1 H26B_1 109.5 . . ?
C25_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C25_1 C27_1 H27A_1 109.5 . . ?
C25_1 C27_1 H27B_1 109.5 . . ?
C25_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
C25_1 C28_1 H28A_1 109.5 . . ?
C25_1 C28_1 H28B_1 109.5 . . ?
C25_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C30_1 C29_1 C10_1 112.3(15) . . ?
C31_1 C29_1 C10_1 112.4(16) . . ?
C31_1 C29_1 C30_1 105.2(12) . . ?
C32_1 C29_1 C10_1 115.1(15) . . ?
C32_1 C29_1 C30_1 105.0(12) . . ?
C32_1 C29_1 C31_1 106.0(12) . . ?
C29_1 C30_1 H30A_1 109.5 . . ?
C29_1 C30_1 H30B_1 109.5 . . ?
C29_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C29_1 C31_1 H31A_1 109.5 . . ?
C29_1 C31_1 H31B_1 109.5 . . ?
C29_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
C29_1 C32_1 H32A_1 109.5 . . ?
C29_1 C32_1 H32B_1 109.5 . . ?
C29_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C34_1 C33_1 C16_1 116.6(16) . . ?
C35_1 C33_1 C16_1 111.1(16) . . ?
C35_1 C33_1 C34_1 103.3(12) . . ?
C36_1 C33_1 C16_1 115.4(16) . . ?
C36_1 C33_1 C34_1 104.0(12) . . ?
C36_1 C33_1 C35_1 105.2(12) . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C33_1 C35_1 H35A_1 109.5 . . ?
C33_1 C35_1 H35B_1 109.5 . . ?
C33_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C33_1 C36_1 H36A_1 109.5 . . ?
C33_1 C36_1 H36B_1 109.5 . . ?
C33_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C38_1 C37_1 C22_1 115.0(16) . . ?
C39_1 C37_1 C22_1 112.7(16) . . ?
C39_1 C37_1 C38_1 103.8(13) . . ?
C40_1 C37_1 C22_1 115.0(16) . . ?
C40_1 C37_1 C38_1 105.5(12) . . ?
C40_1 C37_1 C39_1 103.7(12) . . ?
C37_1 C38_1 H38A_1 109.5 . . ?
C37_1 C38_1 H38B_1 109.5 . . ?
C37_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C37_1 C39_1 H39A_1 109.5 . . ?
C37_1 C39_1 H39B_1 109.5 . . ?
C37_1 C39_1 H39C_1 109.5 . . ?
H39A_1 C39_1 H39B_1 109.5 . . ?
H39A_1 C39_1 H39C_1 109.5 . . ?
H39B_1 C39_1 H39C_1 109.5 . . ?
C37_1 C40_1 H40A_1 109.5 . . ?
C37_1 C40_1 H40B_1 109.5 . . ?
C37_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C41_1 O14_1 Fe1_1 129.5(15) . . ?
O14_1 C41_1 O15_1 125(2) . . ?
O14_1 C41_1 C42_1 125(2) . . ?
O15_1 C41_1 C42_1 111(2) . . ?
C41_1 O15_1 Fe2_1 128.6(15) . . ?
C43_1 C42_1 C41_1 117.5(14) . . ?
C43_1 C42_1 C47_1 120.0 . . ?
C47_1 C42_1 C41_1 122.5(14) . . ?
C42_1 C43_1 H43_1 120.0 . . ?
C44_1 C43_1 C42_1 120.0 . . ?
C44_1 C43_1 H43_1 120.0 . . ?
C43_1 C44_1 H44_1 120.0 . . ?
C45_1 C44_1 C43_1 120.0 . . ?
C45_1 C44_1 H44_1 120.0 . . ?
C44_1 C45_1 C48_1 122.6(14) . . ?
C46_1 C45_1 C44_1 120.0 . . ?
C46_1 C45_1 C48_1 117.3(14) . . ?
C45_1 C46_1 H46_1 120.0 . . ?
C45_1 C46_1 C47_1 120.0 . . ?
C47_1 C46_1 H46_1 120.0 . . ?
C42_1 C47_1 H47_1 120.0 . . ?
C46_1 C47_1 C42_1 120.0 . . ?
C46_1 C47_1 H47_1 120.0 . . ?
O16_1 C48_1 C45_1 118.2(19) . . ?
O16_1 C48_1 O17_1 127.5(12) . . ?
O17_1 C48_1 C45_1 114.3(18) . . ?
C48_1 O16_1 Fe2_6 129.3(11) . . ?
C48_1 O17_1 Fe3_6 125.2(10) . . ?
C49_1 O18_1 Fe4_1 127.5(16) . . ?
O18_1 C49_1 O19_1 130(2) . . ?
O18_1 C49_1 C50_1 119(2) . . ?
O19_1 C49_1 C50_1 111(2) . . ?
C49_1 O19_1 Fe3_1 125.6(14) . . ?
C51_1 C50_1 C49_1 116.9(14) . . ?
C51_1 C50_1 C55_1 120.0 . . ?
C55_1 C50_1 C49_1 123.0(14) . . ?
C50_1 C51_1 H51_1 120.0 . . ?
C52_1 C51_1 C50_1 120.0 . . ?
C52_1 C51_1 H51_1 120.0 . . ?
C51_1 C52_1 H52_1 120.0 . . ?
C53_1 C52_1 C51_1 120.0 . . ?
C53_1 C52_1 H52_1 120.0 . . ?
C52_1 C53_1 C54_1 120.0 . . ?
C52_1 C53_1 C56_1 116.0(14) . . ?
C54_1 C53_1 C56_1 124.0(14) . . ?
C53_1 C54_1 H54_1 120.0 . . ?
C55_1 C54_1 C53_1 120.0 . . ?
C55_1 C54_1 H54_1 120.0 . . ?
C50_1 C55_1 H55_1 120.0 . . ?
C54_1 C55_1 C50_1 120.0 . . ?
C54_1 C55_1 H55_1 120.0 . . ?
O20_1 C56_1 C53_1 127(2) . . ?
O20_1 C56_1 O21_1 118(2) . . ?
O21_1 C56_1 C53_1 116(2) . . ?
C56_1 O20_1 Fe1_4 134.2(16) . . ?
C56_1 O21_1 Fe2_4 133.3(14) . . ?
Fe1_2 O1_2 Fe3_2 139.5(9) . . ?
Fe2_2 O1_2 Fe1_2 83.7(4) . . ?
Fe2_2 O1_2 Fe3_2 83.6(4) . . ?
Fe2_2 O1_2 Fe4_2 140.9(10) . . ?
Fe4_2 O1_2 Fe1_2 82.6(4) . . ?
Fe4_2 O1_2 Fe3_2 83.5(4) . . ?
Fe2_2 Cl1_2 Fe1_2 72.39(17) . . ?
Fe2_2 Cl1_2 Fe3_2 72.38(17) . . ?
Fe2_2 Cl1_2 Fe4_2 113.8(2) . . ?
Fe3_2 Cl1_2 Fe1_2 112.9(2) . . ?
Fe4_2 Cl1_2 Fe1_2 72.05(17) . . ?
Fe4_2 Cl1_2 Fe3_2 72.86(18) . . ?
O2_2 Fe1_2 O1_2 166.9(6) . . ?
O2_2 Fe1_2 Cl1_2 179.6(4) . . ?
O2_2 Fe1_2 O11_2 86.1(5) . . ?
O10_2 Fe1_2 O1_2 85.0(5) . . ?
O10_2 Fe1_2 Cl1_2 94.1(4) . . ?
O10_2 Fe1_2 O2_2 86.3(5) . . ?
O10_2 Fe1_2 O11_2 88.4(5) . . ?
O11_2 Fe1_2 O1_2 83.9(5) . . ?
O11_2 Fe1_2 Cl1_2 93.8(3) . . ?
O14_2 Fe1_2 O1_2 98.6(5) . . ?
O14_2 Fe1_2 Cl1_2 89.4(4) . . ?
O14_2 Fe1_2 O2_2 90.2(5) . . ?
O14_2 Fe1_2 O10_2 176.4(5) . . ?
O14_2 Fe1_2 O11_2 92.0(5) . . ?
O14_2 Fe1_2 O17_4 88.2(5) . . ?
O17_4 Fe1_2 O1_2 99.9(5) . . ?
O17_4 Fe1_2 Cl1_2 90.1(4) . . ?
O17_4 Fe1_2 O2_2 90.0(5) . . ?
O17_4 Fe1_2 O10_2 91.3(5) . . ?
O17_4 Fe1_2 O11_2 176.1(5) . . ?
O4_2 Fe2_2 O1_2 169.7(6) . . ?
O4_2 Fe2_2 Cl1_2 175.9(4) . . ?
O11_2 Fe2_2 O1_2 85.9(5) . . ?
O11_2 Fe2_2 Cl1_2 95.9(4) . . ?
O11_2 Fe2_2 O4_2 88.2(5) . . ?
O11_2 Fe2_2 O12_2 85.3(5) . . ?
O12_2 Fe2_2 O1_2 85.4(5) . . ?
O12_2 Fe2_2 Cl1_2 95.2(4) . . ?
O12_2 Fe2_2 O4_2 85.6(5) . . ?
O15_2 Fe2_2 O1_2 99.2(5) . . ?
O15_2 Fe2_2 Cl1_2 89.5(4) . . ?
O15_2 Fe2_2 O4_2 89.7(5) . . ?
O15_2 Fe2_2 O11_2 94.5(5) . . ?
O15_2 Fe2_2 O12_2 175.3(5) . . ?
O15_2 Fe2_2 O21_6 86.0(5) . . ?
O21_6 Fe2_2 O1_2 97.8(5) . . ?
O21_6 Fe2_2 Cl1_2 88.0(4) . . ?
O21_6 Fe2_2 O4_2 88.0(5) . . ?
O21_6 Fe2_2 O11_2 176.1(5) . . ?
O21_6 Fe2_2 O12_2 93.9(5) . . ?
O6_2 Fe3_2 O1_2 168.0(6) . . ?
O6_2 Fe3_2 Cl1_2 178.6(4) . . ?
O12_2 Fe3_2 O1_2 84.1(5) . . ?
O12_2 Fe3_2 Cl1_2 94.1(4) . . ?
O12_2 Fe3_2 O6_2 86.7(5) . . ?
O12_2 Fe3_2 O13_2 85.5(5) . . ?
O13_2 Fe3_2 O1_2 83.6(5) . . ?
O13_2 Fe3_2 Cl1_2 93.2(4) . . ?
O13_2 Fe3_2 O6_2 88.0(5) . . ?
O19_2 Fe3_2 O1_2 101.4(6) . . ?
O19_2 Fe3_2 Cl1_2 91.7(4) . . ?
O19_2 Fe3_2 O6_2 87.5(5) . . ?
O19_2 Fe3_2 O12_2 174.2(5) . . ?
O19_2 Fe3_2 O13_2 93.3(5) . . ?
O20_6 Fe3_2 O1_2 99.8(6) . . ?
O20_6 Fe3_2 Cl1_2 90.2(4) . . ?
O20_6 Fe3_2 O6_2 88.6(6) . . ?
O20_6 Fe3_2 O12_2 94.6(5) . . ?
O20_6 Fe3_2 O13_2 176.6(6) . . ?
O20_6 Fe3_2 O19_2 86.2(5) . . ?
O8_2 Fe4_2 O1_2 168.9(6) . . ?
O8_2 Fe4_2 Cl1_2 177.3(4) . . ?
O10_2 Fe4_2 O1_2 85.1(5) . . ?
O10_2 Fe4_2 Cl1_2 95.0(4) . . ?
O10_2 Fe4_2 O8_2 86.8(5) . . ?
O10_2 Fe4_2 O13_2 85.7(5) . . ?
O10_2 Fe4_2 O18_2 177.2(5) . . ?
O13_2 Fe4_2 O1_2 83.9(5) . . ?
O13_2 Fe4_2 Cl1_2 94.2(4) . . ?
O13_2 Fe4_2 O8_2 87.9(5) . . ?
O18_2 Fe4_2 O1_2 97.6(5) . . ?
O18_2 Fe4_2 Cl1_2 87.7(4) . . ?
O18_2 Fe4_2 O8_2 90.5(5) . . ?
O18_2 Fe4_2 O13_2 94.9(5) . . ?
O16_4 Fe4_2 O1_2 97.6(5) . . ?
O16_4 Fe4_2 Cl1_2 87.4(4) . . ?
O16_4 Fe4_2 O8_2 90.5(5) . . ?
O16_4 Fe4_2 O10_2 93.8(5) . . ?
O16_4 Fe4_2 O13_2 178.4(5) . . ?
O16_4 Fe4_2 O18_2 85.5(5) . . ?
S1_2 O2_2 Fe1_2 122.8(8) . . ?
O2_2 S1_2 O3_2 117.4(8) . . ?
O2_2 S1_2 C2_2 109.4(8) . . ?
O2_2 S1_2 C12_2 107.4(8) . . ?
O3_2 S1_2 C2_2 108.4(8) . . ?
O3_2 S1_2 C12_2 107.2(8) . . ?
C12_2 S1_2 C2_2 106.5(7) . . ?
S2_2 O4_2 Fe2_2 119.7(8) . . ?
O4_2 S2_2 O5_2 113.5(8) . . ?
O4_2 S2_2 C8_2 111.6(8) . . ?
O4_2 S2_2 C14_2 107.8(8) . . ?
O5_2 S2_2 C8_2 109.8(8) . . ?
O5_2 S2_2 C14_2 107.0(8) . . ?
C8_2 S2_2 C14_2 106.8(7) . . ?
S3_2 O6_2 Fe3_2 118.5(8) . . ?
O6_2 S3_2 C18_2 107.9(8) . . ?
O6_2 S3_2 C20_2 108.5(8) . . ?
O7_2 S3_2 O6_2 115.5(9) . . ?
O7_2 S3_2 C18_2 109.8(9) . . ?
O7_2 S3_2 C20_2 105.7(9) . . ?
C20_2 S3_2 C18_2 109.3(7) . . ?
S4_2 O8_2 Fe4_2 119.5(8) . . ?
O8_2 S4_2 C6_2 113.1(8) . . ?
O8_2 S4_2 C24_2 109.3(8) . . ?
O9_2 S4_2 O8_2 111.4(9) . . ?
O9_2 S4_2 C6_2 109.2(8) . . ?
O9_2 S4_2 C24_2 109.1(9) . . ?
C6_2 S4_2 C24_2 104.5(7) . . ?
Fe1_2 O10_2 Fe4_2 93.1(5) . . ?
C1_2 O10_2 Fe1_2 133.8(10) . . ?
C1_2 O10_2 Fe4_2 132.7(10) . . ?
Fe2_2 O11_2 Fe1_2 91.2(5) . . ?
C7_2 O11_2 Fe1_2 132.0(10) . . ?
C7_2 O11_2 Fe2_2 132.8(10) . . ?
Fe2_2 O12_2 Fe3_2 91.8(5) . . ?
C13_2 O12_2 Fe2_2 132.0(11) . . ?
C13_2 O12_2 Fe3_2 135.0(11) . . ?
Fe3_2 O13_2 Fe4_2 92.1(5) . . ?
C19_2 O13_2 Fe3_2 131.8(10) . . ?
C19_2 O13_2 Fe4_2 131.9(11) . . ?
C2_2 C1_2 O10_2 120.3(12) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C6_2 C1_2 O10_2 119.7(12) . . ?
C1_2 C2_2 S1_2 126.3(9) . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C3_2 C2_2 S1_2 113.6(9) . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 C25_2 123.0(13) . . ?
C5_2 C4_2 C25_2 116.7(13) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C1_2 C6_2 S4_2 127.3(10) . . ?
C5_2 C6_2 S4_2 112.7(10) . . ?
C5_2 C6_2 C1_2 120.0 . . ?
O11_2 C7_2 C8_2 119.9(12) . . ?
O11_2 C7_2 C12_2 120.0(12) . . ?
C8_2 C7_2 C12_2 120.0 . . ?
C7_2 C8_2 S2_2 126.0(10) . . ?
C9_2 C8_2 S2_2 113.9(10) . . ?
C9_2 C8_2 C7_2 120.0 . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C8_2 C9_2 C10_2 120.0 . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C9_2 C10_2 C11_2 120.0 . . ?
C9_2 C10_2 C29_2 118.5(12) . . ?
C11_2 C10_2 C29_2 121.4(12) . . ?
C10_2 C11_2 H11_2 120.0 . . ?
C12_2 C11_2 C10_2 120.0 . . ?
C12_2 C11_2 H11_2 120.0 . . ?
C7_2 C12_2 S1_2 127.4(9) . . ?
C11_2 C12_2 S1_2 112.6(9) . . ?
C11_2 C12_2 C7_2 120.0 . . ?
O12_2 C13_2 C14_2 122.2(14) . . ?
O12_2 C13_2 C18_2 117.8(14) . . ?
C14_2 C13_2 C18_2 120.0 . . ?
C13_2 C14_2 S2_2 126.9(11) . . ?
C13_2 C14_2 C15_2 120.0 . . ?
C15_2 C14_2 S2_2 113.1(10) . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C16_2 C15_2 C14_2 120.0 . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C15_2 C16_2 C17_2 120.0 . . ?
C15_2 C16_2 C33_2 116.3(13) . . ?
C17_2 C16_2 C33_2 123.7(13) . . ?
C16_2 C17_2 H17_2 120.0 . . ?
C16_2 C17_2 C18_2 120.0 . . ?
C18_2 C17_2 H17_2 120.0 . . ?
C13_2 C18_2 S3_2 129.9(10) . . ?
C17_2 C18_2 S3_2 110.1(10) . . ?
C17_2 C18_2 C13_2 120.0 . . ?
O13_2 C19_2 C20_2 119.0(13) . . ?
O13_2 C19_2 C24_2 120.6(13) . . ?
C20_2 C19_2 C24_2 120.0 . . ?
C19_2 C20_2 S3_2 128.0(11) . . ?
C19_2 C20_2 C21_2 120.0 . . ?
C21_2 C20_2 S3_2 112.0(11) . . ?
C20_2 C21_2 H21_2 120.0 . . ?
C22_2 C21_2 C20_2 120.0 . . ?
C22_2 C21_2 H21_2 120.0 . . ?
C21_2 C22_2 C23_2 120.0 . . ?
C21_2 C22_2 C37_2 116.6(14) . . ?
C23_2 C22_2 C37_2 122.8(14) . . ?
C22_2 C23_2 H23_2 120.0 . . ?
C24_2 C23_2 C22_2 120.0 . . ?
C24_2 C23_2 H23_2 120.0 . . ?
C19_2 C24_2 S4_2 125.3(11) . . ?
C23_2 C24_2 S4_2 114.7(11) . . ?
C23_2 C24_2 C19_2 120.0 . . ?
C26_2 C25_2 C4_2 117.3(18) . . ?
C26_2 C25_2 C28_2 103.0(13) . . ?
C27_2 C25_2 C4_2 108.0(17) . . ?
C27_2 C25_2 C26_2 105.7(13) . . ?
C27_2 C25_2 C28_2 106.8(14) . . ?
C28_2 C25_2 C4_2 115.1(17) . . ?
C25_2 C26_2 H26A_2 109.5 . . ?
C25_2 C26_2 H26B_2 109.5 . . ?
C25_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C25_2 C27_2 H27A_2 109.5 . . ?
C25_2 C27_2 H27B_2 109.5 . . ?
C25_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
C25_2 C28_2 H28A_2 109.5 . . ?
C25_2 C28_2 H28B_2 109.5 . . ?
C25_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
C30_2 C29_2 C10_2 110.9(16) . . ?
C31_2 C29_2 C10_2 117.7(17) . . ?
C31_2 C29_2 C30_2 103.6(13) . . ?
C32_2 C29_2 C10_2 109.5(16) . . ?
C32_2 C29_2 C30_2 105.7(13) . . ?
C32_2 C29_2 C31_2 108.8(13) . . ?
C29_2 C30_2 H30A_2 109.5 . . ?
C29_2 C30_2 H30B_2 109.5 . . ?
C29_2 C30_2 H30C_2 109.5 . . ?
H30A_2 C30_2 H30B_2 109.5 . . ?
H30A_2 C30_2 H30C_2 109.5 . . ?
H30B_2 C30_2 H30C_2 109.5 . . ?
C29_2 C31_2 H31A_2 109.5 . . ?
C29_2 C31_2 H31B_2 109.5 . . ?
C29_2 C31_2 H31C_2 109.5 . . ?
H31A_2 C31_2 H31B_2 109.5 . . ?
H31A_2 C31_2 H31C_2 109.5 . . ?
H31B_2 C31_2 H31C_2 109.5 . . ?
C29_2 C32_2 H32A_2 109.5 . . ?
C29_2 C32_2 H32B_2 109.5 . . ?
C29_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C34_2 C33_2 C16_2 107.2(17) . . ?
C35_2 C33_2 C16_2 116.6(17) . . ?
C35_2 C33_2 C34_2 106.5(13) . . ?
C35_2 C33_2 C36_2 107.0(13) . . ?
C36_2 C33_2 C16_2 114.0(17) . . ?
C36_2 C33_2 C34_2 104.8(13) . . ?
C33_2 C34_2 H34A_2 109.5 . . ?
C33_2 C34_2 H34B_2 109.5 . . ?
C33_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C33_2 C35_2 H35A_2 109.5 . . ?
C33_2 C35_2 H35B_2 109.5 . . ?
C33_2 C35_2 H35C_2 109.5 . . ?
H35A_2 C35_2 H35B_2 109.5 . . ?
H35A_2 C35_2 H35C_2 109.5 . . ?
H35B_2 C35_2 H35C_2 109.5 . . ?
C33_2 C36_2 H36A_2 109.5 . . ?
C33_2 C36_2 H36B_2 109.5 . . ?
C33_2 C36_2 H36C_2 109.5 . . ?
H36A_2 C36_2 H36B_2 109.5 . . ?
H36A_2 C36_2 H36C_2 109.5 . . ?
H36B_2 C36_2 H36C_2 109.5 . . ?
C38_2 C37_2 C22_2 96.0(18) . . ?
C38_2 C37_2 C39_2 109.7(15) . . ?
C38_2 C37_2 C40_2 106.6(14) . . ?
C39_2 C37_2 C22_2 116.0(18) . . ?
C39_2 C37_2 C40_2 105.2(13) . . ?
C40_2 C37_2 C22_2 122.3(19) . . ?
C37_2 C38_2 H38A_2 109.5 . . ?
C37_2 C38_2 H38B_2 109.5 . . ?
C37_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C37_2 C39_2 H39A_2 109.5 . . ?
C37_2 C39_2 H39B_2 109.5 . . ?
C37_2 C39_2 H39C_2 109.5 . . ?
H39A_2 C39_2 H39B_2 109.5 . . ?
H39A_2 C39_2 H39C_2 109.5 . . ?
H39B_2 C39_2 H39C_2 109.5 . . ?
C37_2 C40_2 H40A_2 109.5 . . ?
C37_2 C40_2 H40B_2 109.5 . . ?
C37_2 C40_2 H40C_2 109.5 . . ?
H40A_2 C40_2 H40B_2 109.5 . . ?
H40A_2 C40_2 H40C_2 109.5 . . ?
H40B_2 C40_2 H40C_2 109.5 . . ?
C41_2 O14_2 Fe1_2 129.0(15) . . ?
O14_2 C41_2 C42_2 110(2) . . ?
O15_2 C41_2 O14_2 126(2) . . ?
O15_2 C41_2 C42_2 123(2) . . ?
C41_2 O15_2 Fe2_2 129.2(16) . . ?
C43_2 C42_2 C41_2 126.9(14) . . ?
C43_2 C42_2 C47_2 120.0 . . ?
C47_2 C42_2 C41_2 113.1(14) . . ?
C42_2 C43_2 H43_2 120.0 . . ?
C42_2 C43_2 C44_2 120.0 . . ?
C44_2 C43_2 H43_2 120.0 . . ?
C43_2 C44_2 H44_2 120.0 . . ?
C43_2 C44_2 C45_2 120.0 . . ?
C45_2 C44_2 H44_2 120.0 . . ?
C44_2 C45_2 C48_2 116.7(15) . . ?
C46_2 C45_2 C44_2 120.0 . . ?
C46_2 C45_2 C48_2 122.8(15) . . ?
C45_2 C46_2 H46_2 120.0 . . ?
C47_2 C46_2 C45_2 120.0 . . ?
C47_2 C46_2 H46_2 120.0 . . ?
C42_2 C47_2 H47_2 120.0 . . ?
C46_2 C47_2 C42_2 120.0 . . ?
C46_2 C47_2 H47_2 120.0 . . ?
O16_2 C48_2 C45_2 123(2) . . ?
O16_2 C48_2 O17_2 119(2) . . ?
O17_2 C48_2 C45_2 118(2) . . ?
C48_2 O16_2 Fe3_1 133.6(16) . . ?
C48_2 O17_2 Fe2_1 130.1(14) . . ?
C49_2 O18_2 Fe4_2 126.4(16) . . ?
O18_2 C49_2 C50_2 113(2) . . ?
O19_2 C49_2 O18_2 130(2) . . ?
O19_2 C49_2 C50_2 117(2) . . ?
C49_2 O19_2 Fe3_2 127.3(16) . . ?
C51_2 C50_2 C49_2 120.3(14) . . ?
C51_2 C50_2 C55_2 120.0 . . ?
C55_2 C50_2 C49_2 119.7(14) . . ?
C50_2 C51_2 H51_2 120.0 . . ?
C50_2 C51_2 C52_2 120.0 . . ?
C52_2 C51_2 H51_2 120.0 . . ?
C51_2 C52_2 H52_2 120.0 . . ?
C53_2 C52_2 C51_2 120.0 . . ?
C53_2 C52_2 H52_2 120.0 . . ?
C52_2 C53_2 C54_2 120.0 . . ?
C52_2 C53_2 C56_2 123.6(14) . . ?
C54_2 C53_2 C56_2 116.4(14) . . ?
C53_2 C54_2 H54_2 120.0 . . ?
C55_2 C54_2 C53_2 120.0 . . ?
C55_2 C54_2 H54_2 120.0 . . ?
C50_2 C55_2 H55_2 120.0 . . ?
C54_2 C55_2 C50_2 120.0 . . ?
C54_2 C55_2 H55_2 120.0 . . ?
O20_2 C56_2 C53_2 114.9(18) . . ?
O21_2 C56_2 C53_2 120.9(19) . . ?
O21_2 C56_2 O20_2 123.6(11) . . ?
C56_2 O20_2 Fe1_5 130.5(10) . . ?
C56_2 O21_2 Fe2_5 127.5(11) . . ?
Fe2_3 Cl1_3 Fe1_3 73.01(18) . . ?
Fe2_3 Cl1_3 Fe3_3 73.38(17) . . ?
Fe2_3 Cl1_3 Fe4_3 115.2(2) . . ?
Fe3_3 Cl1_3 Fe1_3 112.7(2) . . ?
Fe4_3 Cl1_3 Fe1_3 72.75(17) . . ?
Fe4_3 Cl1_3 Fe3_3 71.77(17) . . ?
Fe2_3 O1_3 Fe1_3 83.8(4) . . ?
Fe2_3 O1_3 Fe3_3 84.4(4) . . ?
Fe3_3 O1_3 Fe1_3 139.5(9) . . ?
Fe4_3 O1_3 Fe1_3 83.7(4) . . ?
Fe4_3 O1_3 Fe2_3 142.7(10) . . ?
Fe4_3 O1_3 Fe3_3 82.6(4) . . ?
O4_3 Fe1_3 Cl1_3 177.5(4) . . ?
O4_3 Fe1_3 O1_3 166.0(6) . . ?
O11_3 Fe1_3 Cl1_3 94.8(4) . . ?
O11_3 Fe1_3 O1_3 85.4(5) . . ?
O11_3 Fe1_3 O4_3 83.2(5) . . ?
O11_3 Fe1_3 O12_3 87.4(5) . . ?
O12_3 Fe1_3 Cl1_3 94.1(4) . . ?
O12_3 Fe1_3 O1_3 84.0(5) . . ?
O12_3 Fe1_3 O4_3 87.4(5) . . ?
O14_3 Fe1_3 Cl1_3 88.3(4) . . ?
O14_3 Fe1_3 O1_3 98.6(6) . . ?
O14_3 Fe1_3 O4_3 90.3(5) . . ?
O14_3 Fe1_3 O11_3 94.0(5) . . ?
O14_3 Fe1_3 O12_3 177.1(6) . . ?
O14_3 Fe1_3 O21_4 84.8(5) . . ?
O21_4 Fe1_3 Cl1_3 92.1(4) . . ?
O21_4 Fe1_3 O1_3 101.6(5) . . ?
O21_4 Fe1_3 O4_3 89.9(5) . . ?
O21_4 Fe1_3 O11_3 173.0(6) . . ?
O21_4 Fe1_3 O12_3 93.5(5) . . ?
O2_3 Fe2_3 Cl1_3 179.1(4) . . ?
O2_3 Fe2_3 O1_3 167.0(6) . . ?
O2_3 Fe2_3 O10_3 86.9(5) . . ?
O2_3 Fe2_3 O11_3 86.6(6) . . ?
O10_3 Fe2_3 Cl1_3 94.0(4) . . ?
O10_3 Fe2_3 O1_3 83.8(5) . . ?
O11_3 Fe2_3 Cl1_3 93.6(4) . . ?
O11_3 Fe2_3 O1_3 83.8(5) . . ?
O11_3 Fe2_3 O10_3 86.9(5) . . ?
O15_3 Fe2_3 Cl1_3 88.9(4) . . ?
O15_3 Fe2_3 O1_3 99.0(5) . . ?
O15_3 Fe2_3 O2_3 90.2(5) . . ?
O15_3 Fe2_3 O10_3 177.1(5) . . ?
O15_3 Fe2_3 O11_3 92.7(5) . . ?
O16_6 Fe2_3 Cl1_3 89.4(4) . . ?
O16_6 Fe2_3 O1_3 99.4(6) . . ?
O16_6 Fe2_3 O2_3 90.4(6) . . ?
O16_6 Fe2_3 O10_3 94.6(5) . . ?
O16_6 Fe2_3 O11_3 176.5(6) . . ?
O16_6 Fe2_3 O15_3 85.6(5) . . ?
O8_3 Fe3_3 Cl1_3 179.2(4) . . ?
O8_3 Fe3_3 O1_3 166.2(6) . . ?
O8_3 Fe3_3 O10_3 85.3(5) . . ?
O8_3 Fe3_3 O17_6 90.8(5) . . ?
O10_3 Fe3_3 Cl1_3 94.0(3) . . ?
O10_3 Fe3_3 O1_3 84.4(5) . . ?
O13_3 Fe3_3 Cl1_3 94.4(3) . . ?
O13_3 Fe3_3 O1_3 85.0(5) . . ?
O13_3 Fe3_3 O8_3 85.8(5) . . ?
O13_3 Fe3_3 O10_3 89.1(5) . . ?
O13_3 Fe3_3 O17_6 176.2(5) . . ?
O19_3 Fe3_3 Cl1_3 90.7(4) . . ?
O19_3 Fe3_3 O1_3 100.6(5) . . ?
O19_3 Fe3_3 O8_3 90.0(5) . . ?
O19_3 Fe3_3 O10_3 174.7(5) . . ?
O19_3 Fe3_3 O13_3 92.9(5) . . ?
O19_3 Fe3_3 O17_6 85.4(5) . . ?
O17_6 Fe3_3 Cl1_3 89.0(4) . . ?
O17_6 Fe3_3 O1_3 98.6(5) . . ?
O17_6 Fe3_3 O10_3 92.3(5) . . ?
O6_3 Fe4_3 Cl1_3 175.7(4) . . ?
O6_3 Fe4_3 O1_3 169.3(6) . . ?
O6_3 Fe4_3 O12_3 89.9(5) . . ?
O12_3 Fe4_3 Cl1_3 94.4(4) . . ?
O12_3 Fe4_3 O1_3 84.1(5) . . ?
O13_3 Fe4_3 Cl1_3 94.8(4) . . ?
O13_3 Fe4_3 O1_3 84.9(5) . . ?
O13_3 Fe4_3 O6_3 85.7(5) . . ?
O13_3 Fe4_3 O12_3 85.1(4) . . ?
O18_3 Fe4_3 Cl1_3 88.9(4) . . ?
O18_3 Fe4_3 O1_3 98.9(5) . . ?
O18_3 Fe4_3 O6_3 86.8(5) . . ?
O18_3 Fe4_3 O12_3 176.2(5) . . ?
O18_3 Fe4_3 O13_3 92.7(5) . . ?
O18_3 Fe4_3 O20_4 86.7(5) . . ?
O20_4 Fe4_3 Cl1_3 89.1(4) . . ?
O20_4 Fe4_3 O1_3 99.0(5) . . ?
O20_4 Fe4_3 O6_3 90.4(5) . . ?
O20_4 Fe4_3 O12_3 95.3(5) . . ?
O20_4 Fe4_3 O13_3 176.1(5) . . ?
S1_3 O2_3 Fe2_3 120.4(8) . . ?
O2_3 S1_3 C6_3 109.8(8) . . ?
O2_3 S1_3 C8_3 112.2(9) . . ?
O3_3 S1_3 O2_3 114.3(9) . . ?
O3_3 S1_3 C6_3 107.0(8) . . ?
O3_3 S1_3 C8_3 111.0(9) . . ?
C8_3 S1_3 C6_3 101.6(7) . . ?
S2_3 O4_3 Fe1_3 119.8(8) . . ?
O4_3 S2_3 C12_3 108.7(9) . . ?
O4_3 S2_3 C14_3 109.4(9) . . ?
O5_3 S2_3 O4_3 114.1(10) . . ?
O5_3 S2_3 C12_3 106.9(9) . . ?
O5_3 S2_3 C14_3 105.8(10) . . ?
C14_3 S2_3 C12_3 111.9(7) . . ?
S3_3 O6_3 Fe4_3 118.5(7) . . ?
O6_3 S3_3 C18_3 111.0(8) . . ?
O6_3 S3_3 C20_3 109.9(8) . . ?
O7_3 S3_3 O6_3 114.8(8) . . ?
O7_3 S3_3 C18_3 109.0(10) . . ?
O7_3 S3_3 C20_3 105.9(8) . . ?
C18_3 S3_3 C20_3 105.7(7) . . ?
S4_3 O8_3 Fe3_3 124.8(9) . . ?
O8_3 S4_3 O9_3 117.1(9) . . ?
O8_3 S4_3 C2_3 107.0(8) . . ?
O8_3 S4_3 C24_3 108.3(8) . . ?
O9_3 S4_3 C2_3 108.9(8) . . ?
O9_3 S4_3 C24_3 109.5(8) . . ?
C24_3 S4_3 C2_3 105.5(8) . . ?
Fe3_3 O10_3 Fe2_3 92.0(4) . . ?
C1_3 O10_3 Fe2_3 131.8(10) . . ?
C1_3 O10_3 Fe3_3 133.8(10) . . ?
Fe1_3 O11_3 Fe2_3 93.2(5) . . ?
C7_3 O11_3 Fe1_3 133.7(12) . . ?
C7_3 O11_3 Fe2_3 133.1(12) . . ?
Fe1_3 O12_3 Fe4_3 90.8(5) . . ?
C13_3 O12_3 Fe1_3 129.8(12) . . ?
C13_3 O12_3 Fe4_3 131.4(12) . . ?
Fe3_3 O13_3 Fe4_3 93.1(4) . . ?
C19_3 O13_3 Fe3_3 133.3(10) . . ?
C19_3 O13_3 Fe4_3 133.4(10) . . ?
O10_3 C1_3 C2_3 118.2(12) . . ?
O10_3 C1_3 C6_3 121.8(12) . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C1_3 C2_3 S4_3 128.5(9) . . ?
C3_3 C2_3 S4_3 111.5(9) . . ?
C3_3 C2_3 C1_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 C25_3 126.4(12) . . ?
C5_3 C4_3 C3_3 120.0 . . ?
C5_3 C4_3 C25_3 113.6(12) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 C6_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C1_3 C6_3 S1_3 124.5(10) . . ?
C5_3 C6_3 S1_3 115.3(10) . . ?
C5_3 C6_3 C1_3 120.0 . . ?
O11_3 C7_3 C8_3 119.0(14) . . ?
O11_3 C7_3 C12_3 120.8(14) . . ?
C8_3 C7_3 C12_3 120.0 . . ?
C7_3 C8_3 S1_3 128.8(11) . . ?
C7_3 C8_3 C9_3 120.0 . . ?
C9_3 C8_3 S1_3 111.0(11) . . ?
C8_3 C9_3 H9_3 120.0 . . ?
C10_3 C9_3 C8_3 120.0 . . ?
C10_3 C9_3 H9_3 120.0 . . ?
C9_3 C10_3 C11_3 120.0 . . ?
C9_3 C10_3 C29_3 118.9(13) . . ?
C11_3 C10_3 C29_3 120.6(13) . . ?
C10_3 C11_3 H11_3 120.0 . . ?
C10_3 C11_3 C12_3 120.0 . . ?
C12_3 C11_3 H11_3 120.0 . . ?
C7_3 C12_3 S2_3 125.8(11) . . ?
C11_3 C12_3 S2_3 114.2(11) . . ?
C11_3 C12_3 C7_3 120.0 . . ?
O12_3 C13_3 C14_3 121.1(16) . . ?
O12_3 C13_3 C18_3 118.8(16) . . ?
C14_3 C13_3 C18_3 120.0 . . ?
C13_3 C14_3 S2_3 124.9(13) . . ?
C13_3 C14_3 C15_3 120.0 . . ?
C15_3 C14_3 S2_3 114.6(13) . . ?
C14_3 C15_3 H15_3 120.0 . . ?
C14_3 C15_3 C16_3 120.0 . . ?
C16_3 C15_3 H15_3 120.0 . . ?
C15_3 C16_3 C33_3 122.9(15) . . ?
C17_3 C16_3 C15_3 120.0 . . ?
C17_3 C16_3 C33_3 114.4(16) . . ?
C16_3 C17_3 H17_3 120.0 . . ?
C16_3 C17_3 C18_3 120.0 . . ?
C18_3 C17_3 H17_3 120.0 . . ?
C13_3 C18_3 S3_3 127.4(13) . . ?
C17_3 C18_3 S3_3 112.6(13) . . ?
C17_3 C18_3 C13_3 120.0 . . ?
O13_3 C19_3 C20_3 121.1(12) . . ?
O13_3 C19_3 C24_3 118.8(12) . . ?
C20_3 C19_3 C24_3 120.0 . . ?
C19_3 C20_3 S3_3 124.5(9) . . ?
C21_3 C20_3 S3_3 115.3(9) . . ?
C21_3 C20_3 C19_3 120.0 . . ?
C20_3 C21_3 H21_3 120.0 . . ?
C20_3 C21_3 C22_3 120.0 . . ?
C22_3 C21_3 H21_3 120.0 . . ?
C21_3 C22_3 C23_3 120.0 . . ?
C21_3 C22_3 C37_3 117.3(12) . . ?
C23_3 C22_3 C37_3 122.5(12) . . ?
C22_3 C23_3 H23_3 120.0 . . ?
C24_3 C23_3 C22_3 120.0 . . ?
C24_3 C23_3 H23_3 120.0 . . ?
C19_3 C24_3 S4_3 129.2(9) . . ?
C23_3 C24_3 S4_3 110.8(9) . . ?
C23_3 C24_3 C19_3 120.0 . . ?
C26_3 C25_3 C4_3 116.1(17) . . ?
C27_3 C25_3 C4_3 110.7(16) . . ?
C27_3 C25_3 C26_3 104.1(13) . . ?
C27_3 C25_3 C28_3 107.9(13) . . ?
C28_3 C25_3 C4_3 111.8(17) . . ?
C28_3 C25_3 C26_3 105.6(13) . . ?
C25_3 C26_3 H26A_3 109.5 . . ?
C25_3 C26_3 H26B_3 109.5 . . ?
C25_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
C25_3 C27_3 H27A_3 109.5 . . ?
C25_3 C27_3 H27B_3 109.5 . . ?
C25_3 C27_3 H27C_3 109.5 . . ?
H27A_3 C27_3 H27B_3 109.5 . . ?
H27A_3 C27_3 H27C_3 109.5 . . ?
H27B_3 C27_3 H27C_3 109.5 . . ?
C25_3 C28_3 H28A_3 109.5 . . ?
C25_3 C28_3 H28B_3 109.5 . . ?
C25_3 C28_3 H28C_3 109.5 . . ?
H28A_3 C28_3 H28B_3 109.5 . . ?
H28A_3 C28_3 H28C_3 109.5 . . ?
H28B_3 C28_3 H28C_3 109.5 . . ?
C30_3 C29_3 C10_3 114.4(16) . . ?
C30_3 C29_3 C31_3 106.8(13) . . ?
C30_3 C29_3 C32_3 105.9(13) . . ?
C31_3 C29_3 C10_3 115.5(16) . . ?
C32_3 C29_3 C10_3 109.0(16) . . ?
C32_3 C29_3 C31_3 104.4(12) . . ?
C29_3 C30_3 H30A_3 109.5 . . ?
C29_3 C30_3 H30B_3 109.5 . . ?
C29_3 C30_3 H30C_3 109.5 . . ?
H30A_3 C30_3 H30B_3 109.5 . . ?
H30A_3 C30_3 H30C_3 109.5 . . ?
H30B_3 C30_3 H30C_3 109.5 . . ?
C29_3 C31_3 H31A_3 109.5 . . ?
C29_3 C31_3 H31B_3 109.5 . . ?
C29_3 C31_3 H31C_3 109.5 . . ?
H31A_3 C31_3 H31B_3 109.5 . . ?
H31A_3 C31_3 H31C_3 109.5 . . ?
H31B_3 C31_3 H31C_3 109.5 . . ?
C29_3 C32_3 H32A_3 109.5 . . ?
C29_3 C32_3 H32B_3 109.5 . . ?
C29_3 C32_3 H32C_3 109.5 . . ?
H32A_3 C32_3 H32B_3 109.5 . . ?
H32A_3 C32_3 H32C_3 109.5 . . ?
H32B_3 C32_3 H32C_3 109.5 . . ?
C34_3 C33_3 C16_3 103.4(19) . . ?
C34_3 C33_3 C35_3 110.0(14) . . ?
C34_3 C33_3 C36_3 105.0(14) . . ?
C35_3 C33_3 C16_3 116(2) . . ?
C35_3 C33_3 C36_3 104.9(14) . . ?
C36_3 C33_3 C16_3 117(2) . . ?
C33_3 C34_3 H34A_3 109.5 . . ?
C33_3 C34_3 H34B_3 109.5 . . ?
C33_3 C34_3 H34C_3 109.5 . . ?
H34A_3 C34_3 H34B_3 109.5 . . ?
H34A_3 C34_3 H34C_3 109.5 . . ?
H34B_3 C34_3 H34C_3 109.5 . . ?
C33_3 C35_3 H35A_3 109.5 . . ?
C33_3 C35_3 H35B_3 109.5 . . ?
C33_3 C35_3 H35C_3 109.5 . . ?
H35A_3 C35_3 H35B_3 109.5 . . ?
H35A_3 C35_3 H35C_3 109.5 . . ?
H35B_3 C35_3 H35C_3 109.5 . . ?
C33_3 C36_3 H36A_3 109.5 . . ?
C33_3 C36_3 H36B_3 109.5 . . ?
C33_3 C36_3 H36C_3 109.5 . . ?
H36A_3 C36_3 H36B_3 109.5 . . ?
H36A_3 C36_3 H36C_3 109.5 . . ?
H36B_3 C36_3 H36C_3 109.5 . . ?
C38_3 C37_3 C22_3 109.1(15) . . ?
C39_3 C37_3 C22_3 114.3(16) . . ?
C39_3 C37_3 C38_3 107.9(13) . . ?
C39_3 C37_3 C40_3 106.3(13) . . ?
C40_3 C37_3 C22_3 112.0(16) . . ?
C40_3 C37_3 C38_3 106.8(12) . . ?
C37_3 C38_3 H38A_3 109.5 . . ?
C37_3 C38_3 H38B_3 109.5 . . ?
C37_3 C38_3 H38C_3 109.5 . . ?
H38A_3 C38_3 H38B_3 109.5 . . ?
H38A_3 C38_3 H38C_3 109.5 . . ?
H38B_3 C38_3 H38C_3 109.5 . . ?
C37_3 C39_3 H39A_3 109.5 . . ?
C37_3 C39_3 H39B_3 109.5 . . ?
C37_3 C39_3 H39C_3 109.5 . . ?
H39A_3 C39_3 H39B_3 109.5 . . ?
H39A_3 C39_3 H39C_3 109.5 . . ?
H39B_3 C39_3 H39C_3 109.5 . . ?
C37_3 C40_3 H40A_3 109.5 . . ?
C37_3 C40_3 H40B_3 109.5 . . ?
C37_3 C40_3 H40C_3 109.5 . . ?
H40A_3 C40_3 H40B_3 109.5 . . ?
H40A_3 C40_3 H40C_3 109.5 . . ?
H40B_3 C40_3 H40C_3 109.5 . . ?
C41_3 O14_3 Fe1_3 130.6(15) . . ?
O14_3 C41_3 C42_3 121(2) . . ?
O15_3 C41_3 O14_3 124(2) . . ?
O15_3 C41_3 C42_3 115(2) . . ?
C41_3 O15_3 Fe2_3 127.9(15) . . ?
C43_3 C42_3 C41_3 123.8(16) . . ?
C43_3 C42_3 C47_3 120.0 . . ?
C47_3 C42_3 C41_3 116.2(16) . . ?
C42_3 C43_3 H43_3 120.0 . . ?
C44_3 C43_3 C42_3 120.0 . . ?
C44_3 C43_3 H43_3 120.0 . . ?
C43_3 C44_3 H44_3 120.0 . . ?
C43_3 C44_3 C45_3 120.0 . . ?
C45_3 C44_3 H44_3 120.0 . . ?
C44_3 C45_3 C48_3 121.9(14) . . ?
C46_3 C45_3 C44_3 120.0 . . ?
C46_3 C45_3 C48_3 117.9(14) . . ?
C45_3 C46_3 H46_3 120.0 . . ?
C45_3 C46_3 C47_3 120.0 . . ?
C47_3 C46_3 H46_3 120.0 . . ?
C42_3 C47_3 H47_3 120.0 . . ?
C46_3 C47_3 C42_3 120.0 . . ?
C46_3 C47_3 H47_3 120.0 . . ?
O16_3 C48_3 C45_3 113(2) . . ?
O17_3 C48_3 C45_3 121(2) . . ?
O17_3 C48_3 O16_3 126(2) . . ?
C48_3 O16_3 Fe1_1 132.5(14) . . ?
C48_3 O17_3 Fe4_1 124.8(16) . . ?
C49_3 O18_3 Fe4_3 130.8(16) . . ?
O18_3 C49_3 O19_3 124(2) . . ?
O18_3 C49_3 C50_3 117(2) . . ?
O19_3 C49_3 C50_3 119(2) . . ?
C49_3 O19_3 Fe3_3 127.7(14) . . ?
C51_3 C50_3 C49_3 117.5(15) . . ?
C51_3 C50_3 C55_3 120.0 . . ?
C55_3 C50_3 C49_3 122.4(15) . . ?
C50_3 C51_3 H51_3 120.0 . . ?
C50_3 C51_3 C52_3 120.0 . . ?
C52_3 C51_3 H51_3 120.0 . . ?
C51_3 C52_3 H52_3 120.0 . . ?
C53_3 C52_3 C51_3 120.0 . . ?
C53_3 C52_3 H52_3 120.0 . . ?
C52_3 C53_3 C54_3 120.0 . . ?
C52_3 C53_3 C56_3 127.5(15) . . ?
C54_3 C53_3 C56_3 112.5(15) . . ?
C53_3 C54_3 H54_3 120.0 . . ?
C55_3 C54_3 C53_3 120.0 . . ?
C55_3 C54_3 H54_3 120.0 . . ?
C50_3 C55_3 H55_3 120.0 . . ?
C54_3 C55_3 C50_3 120.0 . . ?
C54_3 C55_3 H55_3 120.0 . . ?
O20_3 C56_3 C53_3 115(2) . . ?
O21_3 C56_3 C53_3 129(2) . . ?
O21_3 C56_3 O20_3 116(2) . . ?
C56_3 O20_3 Fe3_5 131.3(15) . . ?
C56_3 O21_3 Fe4_5 139.6(18) . . ?
Fe1_4 Cl1_4 Fe2_4 73.19(17) . . ?
Fe1_4 Cl1_4 Fe4_4 72.70(17) . . ?
Fe2_4 Cl1_4 Fe4_4 113.3(2) . . ?
Fe3_4 Cl1_4 Fe1_4 113.8(2) . . ?
Fe3_4 Cl1_4 Fe2_4 72.45(17) . . ?
Fe3_4 Cl1_4 Fe4_4 71.73(17) . . ?
Fe1_4 O1_4 Fe4_4 83.9(4) . . ?
Fe2_4 O1_4 Fe1_4 85.0(4) . . ?
Fe2_4 O1_4 Fe4_4 142.5(9) . . ?
Fe3_4 O1_4 Fe1_4 143.1(9) . . ?
Fe3_4 O1_4 Fe2_4 84.6(4) . . ?
Fe3_4 O1_4 Fe4_4 83.2(4) . . ?
O20_1 Fe1_4 Cl1_4 88.7(4) . . ?
O20_1 Fe1_4 O1_4 99.1(5) . . ?
O20_1 Fe1_4 O2_4 90.8(5) . . ?
O20_1 Fe1_4 O10_4 177.8(5) . . ?
O20_1 Fe1_4 O11_4 92.3(5) . . ?
O20_1 Fe1_4 O19_4 88.0(5) . . ?
O2_4 Fe1_4 Cl1_4 179.5(5) . . ?
O2_4 Fe1_4 O1_4 165.7(6) . . ?
O2_4 Fe1_4 O10_4 87.1(5) . . ?
O2_4 Fe1_4 O11_4 86.9(5) . . ?
O2_4 Fe1_4 O19_4 89.8(5) . . ?
O10_4 Fe1_4 Cl1_4 93.3(4) . . ?
O10_4 Fe1_4 O1_4 82.8(5) . . ?
O10_4 Fe1_4 O11_4 86.9(4) . . ?
O11_4 Fe1_4 Cl1_4 93.4(4) . . ?
O11_4 Fe1_4 O1_4 82.5(5) . . ?
O19_4 Fe1_4 Cl1_4 89.9(4) . . ?
O19_4 Fe1_4 O1_4 100.7(5) . . ?
O19_4 Fe1_4 O10_4 92.7(5) . . ?
O19_4 Fe1_4 O11_4 176.7(5) . . ?
O21_1 Fe2_4 Cl1_4 89.0(4) . . ?
O21_1 Fe2_4 O1_4 99.4(5) . . ?
O21_1 Fe2_4 O4_4 90.9(5) . . ?
O21_1 Fe2_4 O11_4 91.3(5) . . ?
O21_1 Fe2_4 O12_4 176.8(5) . . ?
O21_1 Fe2_4 O15_4 87.0(6) . . ?
O4_4 Fe2_4 Cl1_4 178.8(4) . . ?
O4_4 Fe2_4 O1_4 166.3(6) . . ?
O4_4 Fe2_4 O11_4 86.6(5) . . ?
O4_4 Fe2_4 O12_4 85.9(5) . . ?
O11_4 Fe2_4 Cl1_4 94.6(3) . . ?
O11_4 Fe2_4 O1_4 84.2(5) . . ?
O12_4 Fe2_4 Cl1_4 94.2(3) . . ?
O12_4 Fe2_4 O1_4 83.6(5) . . ?
O12_4 Fe2_4 O11_4 87.9(5) . . ?
O15_4 Fe2_4 Cl1_4 90.3(4) . . ?
O15_4 Fe2_4 O1_4 100.9(5) . . ?
O15_4 Fe2_4 O4_4 88.5(5) . . ?
O15_4 Fe2_4 O11_4 174.8(5) . . ?
O15_4 Fe2_4 O12_4 93.6(5) . . ?
O6_4 Fe3_4 Cl1_4 176.4(4) . . ?
O6_4 Fe3_4 O1_4 169.0(6) . . ?
O6_4 Fe3_4 O13_4 86.3(5) . . ?
O12_4 Fe3_4 Cl1_4 94.2(4) . . ?
O12_4 Fe3_4 O1_4 83.6(5) . . ?
O12_4 Fe3_4 O6_4 88.8(5) . . ?
O12_4 Fe3_4 O13_4 87.4(4) . . ?
O13_4 Fe3_4 Cl1_4 95.9(4) . . ?
O13_4 Fe3_4 O1_4 85.4(5) . . ?
O14_4 Fe3_4 Cl1_4 88.6(4) . . ?
O14_4 Fe3_4 O1_4 98.9(6) . . ?
O14_4 Fe3_4 O6_4 89.3(5) . . ?
O14_4 Fe3_4 O12_4 92.1(5) . . ?
O14_4 Fe3_4 O13_4 175.5(5) . . ?
O16_5 Fe3_4 Cl1_4 86.8(4) . . ?
O16_5 Fe3_4 O1_4 97.4(5) . . ?
O16_5 Fe3_4 O6_4 90.3(5) . . ?
O16_5 Fe3_4 O12_4 179.1(6) . . ?
O16_5 Fe3_4 O13_4 92.6(5) . . ?
O16_5 Fe3_4 O14_4 87.9(5) . . ?
O8_4 Fe4_4 Cl1_4 178.0(4) . . ?
O8_4 Fe4_4 O1_4 167.2(6) . . ?
O8_4 Fe4_4 O10_4 87.6(5) . . ?
O8_4 Fe4_4 O13_4 85.2(5) . . ?
O10_4 Fe4_4 Cl1_4 94.2(4) . . ?
O10_4 Fe4_4 O1_4 83.7(5) . . ?
O10_4 Fe4_4 O13_4 86.4(4) . . ?
O13_4 Fe4_4 Cl1_4 95.7(3) . . ?
O13_4 Fe4_4 O1_4 84.8(5) . . ?
O18_4 Fe4_4 Cl1_4 88.0(4) . . ?
O18_4 Fe4_4 O1_4 99.0(5) . . ?
O18_4 Fe4_4 O8_4 91.0(5) . . ?
O18_4 Fe4_4 O10_4 94.4(5) . . ?
O18_4 Fe4_4 O13_4 176.1(5) . . ?
O17_5 Fe4_4 Cl1_4 88.9(4) . . ?
O17_5 Fe4_4 O1_4 99.9(5) . . ?
O17_5 Fe4_4 O8_4 89.2(5) . . ?
O17_5 Fe4_4 O10_4 175.9(5) . . ?
O17_5 Fe4_4 O13_4 95.9(5) . . ?
O17_5 Fe4_4 O18_4 83.0(5) . . ?
S1_4 O2_4 Fe1_4 124.9(8) . . ?
O2_4 S1_4 C2_4 106.6(7) . . ?
O2_4 S1_4 C12_4 107.2(8) . . ?
O3_4 S1_4 O2_4 121.7(8) . . ?
O3_4 S1_4 C2_4 107.8(8) . . ?
O3_4 S1_4 C12_4 106.1(7) . . ?
C12_4 S1_4 C2_4 106.7(7) . . ?
S2_4 O4_4 Fe2_4 121.1(7) . . ?
O4_4 S2_4 C8_4 108.3(8) . . ?
O4_4 S2_4 C18_4 109.2(8) . . ?
O5_4 S2_4 O4_4 116.7(8) . . ?
O5_4 S2_4 C8_4 108.2(8) . . ?
O5_4 S2_4 C18_4 106.7(8) . . ?
C8_4 S2_4 C18_4 107.4(7) . . ?
S3_4 O6_4 Fe3_4 119.4(7) . . ?
O6_4 S3_4 C14_4 108.8(7) . . ?
O6_4 S3_4 C24_4 109.3(7) . . ?
O7_4 S3_4 O6_4 116.3(8) . . ?
O7_4 S3_4 C14_4 107.4(7) . . ?
O7_4 S3_4 C24_4 109.4(8) . . ?
C24_4 S3_4 C14_4 105.1(7) . . ?
S4_4 O8_4 Fe4_4 122.9(7) . . ?
O8_4 S4_4 C6_4 110.7(8) . . ?
O8_4 S4_4 C20_4 106.4(7) . . ?
O9_4 S4_4 O8_4 115.5(7) . . ?
O9_4 S4_4 C6_4 108.0(8) . . ?
O9_4 S4_4 C20_4 109.6(8) . . ?
C6_4 S4_4 C20_4 106.2(6) . . ?
Fe4_4 O10_4 Fe1_4 93.1(5) . . ?
C1_4 O10_4 Fe1_4 133.0(10) . . ?
C1_4 O10_4 Fe4_4 131.7(10) . . ?
Fe2_4 O11_4 Fe1_4 92.7(5) . . ?
C7_4 O11_4 Fe1_4 130.5(10) . . ?
C7_4 O11_4 Fe2_4 134.7(9) . . ?
Fe2_4 O12_4 Fe3_4 93.3(5) . . ?
C13_4 O12_4 Fe2_4 134.2(10) . . ?
C13_4 O12_4 Fe3_4 131.9(10) . . ?
Fe4_4 O13_4 Fe3_4 89.9(4) . . ?
C19_4 O13_4 Fe3_4 132.6(10) . . ?
C19_4 O13_4 Fe4_4 134.2(9) . . ?
C2_4 C1_4 O10_4 118.2(12) . . ?
C2_4 C1_4 C6_4 120.0 . . ?
C6_4 C1_4 O10_4 121.6(12) . . ?
C1_4 C2_4 S1_4 129.2(10) . . ?
C3_4 C2_4 S1_4 110.8(10) . . ?
C3_4 C2_4 C1_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 C4_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C3_4 C4_4 C25_4 125.6(13) . . ?
C5_4 C4_4 C3_4 120.0 . . ?
C5_4 C4_4 C25_4 114.2(13) . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C4_4 C5_4 C6_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C1_4 C6_4 S4_4 125.9(10) . . ?
C5_4 C6_4 S4_4 114.1(10) . . ?
C5_4 C6_4 C1_4 120.0 . . ?
O11_4 C7_4 C8_4 117.4(11) . . ?
O11_4 C7_4 C12_4 122.5(11) . . ?
C8_4 C7_4 C12_4 120.0 . . ?
C7_4 C8_4 S2_4 128.0(9) . . ?
C7_4 C8_4 C9_4 120.0 . . ?
C9_4 C8_4 S2_4 111.8(9) . . ?
C8_4 C9_4 H9_4 120.0 . . ?
C8_4 C9_4 C10_4 120.0 . . ?
C10_4 C9_4 H9_4 120.0 . . ?
C9_4 C10_4 C29_4 126.6(13) . . ?
C11_4 C10_4 C9_4 120.0 . . ?
C11_4 C10_4 C29_4 112.8(13) . . ?
C10_4 C11_4 H11_4 120.0 . . ?
C10_4 C11_4 C12_4 120.0 . . ?
C12_4 C11_4 H11_4 120.0 . . ?
C7_4 C12_4 S1_4 126.4(9) . . ?
C11_4 C12_4 S1_4 113.6(9) . . ?
C11_4 C12_4 C7_4 120.0 . . ?
O12_4 C13_4 C14_4 120.4(11) . . ?
O12_4 C13_4 C18_4 119.6(12) . . ?
C14_4 C13_4 C18_4 120.0 . . ?
C13_4 C14_4 S3_4 129.8(9) . . ?
C15_4 C14_4 S3_4 110.1(9) . . ?
C15_4 C14_4 C13_4 120.0 . . ?
C14_4 C15_4 H15_4 120.0 . . ?
C14_4 C15_4 C16_4 120.0 . . ?
C16_4 C15_4 H15_4 120.0 . . ?
C15_4 C16_4 C33_4 117.6(11) . . ?
C17_4 C16_4 C15_4 120.0 . . ?
C17_4 C16_4 C33_4 122.4(11) . . ?
C16_4 C17_4 H17_4 120.0 . . ?
C18_4 C17_4 C16_4 120.0 . . ?
C18_4 C17_4 H17_4 120.0 . . ?
C13_4 C18_4 S2_4 127.4(9) . . ?
C17_4 C18_4 S2_4 112.6(9) . . ?
C17_4 C18_4 C13_4 120.0 . . ?
O13_4 C19_4 C20_4 118.9(11) . . ?
O13_4 C19_4 C24_4 121.1(11) . . ?
C20_4 C19_4 C24_4 120.0 . . ?
C19_4 C20_4 S4_4 127.3(9) . . ?
C19_4 C20_4 C21_4 120.0 . . ?
C21_4 C20_4 S4_4 112.7(9) . . ?
C20_4 C21_4 H21_4 120.0 . . ?
C20_4 C21_4 C22_4 120.0 . . ?
C22_4 C21_4 H21_4 120.0 . . ?
C21_4 C22_4 C37_4 123.6(12) . . ?
C23_4 C22_4 C21_4 120.0 . . ?
C23_4 C22_4 C37_4 116.3(12) . . ?
C22_4 C23_4 H23_4 120.0 . . ?
C24_4 C23_4 C22_4 120.0 . . ?
C24_4 C23_4 H23_4 120.0 . . ?
C19_4 C24_4 S3_4 126.2(9) . . ?
C23_4 C24_4 S3_4 113.7(9) . . ?
C23_4 C24_4 C19_4 120.0 . . ?
C4_4 C25_4 C27_4 116.4(16) . . ?
C26_4 C25_4 C4_4 114.5(16) . . ?
C26_4 C25_4 C27_4 100.7(12) . . ?
C26_4 C25_4 C28_4 105.7(13) . . ?
C28_4 C25_4 C4_4 117.0(16) . . ?
C28_4 C25_4 C27_4 100.3(12) . . ?
C25_4 C26_4 H26A_4 109.5 . . ?
C25_4 C26_4 H26B_4 109.5 . . ?
C25_4 C26_4 H26C_4 109.5 . . ?
H26A_4 C26_4 H26B_4 109.5 . . ?
H26A_4 C26_4 H26C_4 109.5 . . ?
H26B_4 C26_4 H26C_4 109.5 . . ?
C25_4 C27_4 H27A_4 109.5 . . ?
C25_4 C27_4 H27B_4 109.5 . . ?
C25_4 C27_4 H27C_4 109.5 . . ?
H27A_4 C27_4 H27B_4 109.5 . . ?
H27A_4 C27_4 H27C_4 109.5 . . ?
H27B_4 C27_4 H27C_4 109.5 . . ?
C25_4 C28_4 H28A_4 109.5 . . ?
C25_4 C28_4 H28B_4 109.5 . . ?
C25_4 C28_4 H28C_4 109.5 . . ?
H28A_4 C28_4 H28B_4 109.5 . . ?
H28A_4 C28_4 H28C_4 109.5 . . ?
H28B_4 C28_4 H28C_4 109.5 . . ?
C30_4 C29_4 C10_4 113.2(18) . . ?
C30_4 C29_4 C31_4 103.7(13) . . ?
C30_4 C29_4 C32_4 107.5(14) . . ?
C31_4 C29_4 C10_4 110.7(19) . . ?
C32_4 C29_4 C10_4 117.9(18) . . ?
C32_4 C29_4 C31_4 102.4(13) . . ?
C29_4 C30_4 H30A_4 109.5 . . ?
C29_4 C30_4 H30B_4 109.5 . . ?
C29_4 C30_4 H30C_4 109.5 . . ?
H30A_4 C30_4 H30B_4 109.5 . . ?
H30A_4 C30_4 H30C_4 109.5 . . ?
H30B_4 C30_4 H30C_4 109.5 . . ?
C29_4 C31_4 H31A_4 109.5 . . ?
C29_4 C31_4 H31B_4 109.5 . . ?
C29_4 C31_4 H31C_4 109.5 . . ?
H31A_4 C31_4 H31B_4 109.5 . . ?
H31A_4 C31_4 H31C_4 109.5 . . ?
H31B_4 C31_4 H31C_4 109.5 . . ?
C29_4 C32_4 H32A_4 109.5 . . ?
C29_4 C32_4 H32B_4 109.5 . . ?
C29_4 C32_4 H32C_4 109.5 . . ?
H32A_4 C32_4 H32B_4 109.5 . . ?
H32A_4 C32_4 H32C_4 109.5 . . ?
H32B_4 C32_4 H32C_4 109.5 . . ?
C34_4 C33_4 C16_4 109.5(15) . . ?
C34_4 C33_4 C35_4 105.1(12) . . ?
C34_4 C33_4 C36_4 106.3(13) . . ?
C35_4 C33_4 C16_4 111.3(16) . . ?
C35_4 C33_4 C36_4 102.0(12) . . ?
C36_4 C33_4 C16_4 121.2(15) . . ?
C33_4 C34_4 H34A_4 109.5 . . ?
C33_4 C34_4 H34B_4 109.5 . . ?
C33_4 C34_4 H34C_4 109.5 . . ?
H34A_4 C34_4 H34B_4 109.5 . . ?
H34A_4 C34_4 H34C_4 109.5 . . ?
H34B_4 C34_4 H34C_4 109.5 . . ?
C33_4 C35_4 H35A_4 109.5 . . ?
C33_4 C35_4 H35B_4 109.5 . . ?
C33_4 C35_4 H35C_4 109.5 . . ?
H35A_4 C35_4 H35B_4 109.5 . . ?
H35A_4 C35_4 H35C_4 109.5 . . ?
H35B_4 C35_4 H35C_4 109.5 . . ?
C33_4 C36_4 H36A_4 109.5 . . ?
C33_4 C36_4 H36B_4 109.5 . . ?
C33_4 C36_4 H36C_4 109.5 . . ?
H36A_4 C36_4 H36B_4 109.5 . . ?
H36A_4 C36_4 H36C_4 109.5 . . ?
H36B_4 C36_4 H36C_4 109.5 . . ?
C38_4 C37_4 C22_4 110.7(16) . . ?
C38_4 C37_4 C39_4 104.1(13) . . ?
C39_4 C37_4 C22_4 113.3(16) . . ?
C40_4 C37_4 C22_4 119.2(16) . . ?
C40_4 C37_4 C38_4 104.0(13) . . ?
C40_4 C37_4 C39_4 104.1(12) . . ?
C37_4 C38_4 H38A_4 109.5 . . ?
C37_4 C38_4 H38B_4 109.5 . . ?
C37_4 C38_4 H38C_4 109.5 . . ?
H38A_4 C38_4 H38B_4 109.5 . . ?
H38A_4 C38_4 H38C_4 109.5 . . ?
H38B_4 C38_4 H38C_4 109.5 . . ?
C37_4 C39_4 H39A_4 109.5 . . ?
C37_4 C39_4 H39B_4 109.5 . . ?
C37_4 C39_4 H39C_4 109.5 . . ?
H39A_4 C39_4 H39B_4 109.5 . . ?
H39A_4 C39_4 H39C_4 109.5 . . ?
H39B_4 C39_4 H39C_4 109.5 . . ?
C37_4 C40_4 H40A_4 109.5 . . ?
C37_4 C40_4 H40B_4 109.5 . . ?
C37_4 C40_4 H40C_4 109.5 . . ?
H40A_4 C40_4 H40B_4 109.5 . . ?
H40A_4 C40_4 H40C_4 109.5 . . ?
H40B_4 C40_4 H40C_4 109.5 . . ?
C41_4 O14_4 Fe3_4 130.1(15) . . ?
O14_4 C41_4 C42_4 113(2) . . ?
O15_4 C41_4 O14_4 124(2) . . ?
O15_4 C41_4 C42_4 124(2) . . ?
C41_4 O15_4 Fe2_4 129.4(17) . . ?
C43_4 C42_4 C41_4 123.0(15) . . ?
C43_4 C42_4 C47_4 120.0 . . ?
C47_4 C42_4 C41_4 116.8(15) . . ?
C42_4 C43_4 H43_4 120.0 . . ?
C42_4 C43_4 C44_4 120.0 . . ?
C44_4 C43_4 H43_4 120.0 . . ?
C43_4 C44_4 H44_4 120.0 . . ?
C45_4 C44_4 C43_4 120.0 . . ?
C45_4 C44_4 H44_4 120.0 . . ?
C44_4 C45_4 C46_4 120.0 . . ?
C48_4 C45_4 C44_4 115.6(15) . . ?
C48_4 C45_4 C46_4 124.4(15) . . ?
C45_4 C46_4 H46_4 120.0 . . ?
C47_4 C46_4 C45_4 120.0 . . ?
C47_4 C46_4 H46_4 120.0 . . ?
C42_4 C47_4 H47_4 120.0 . . ?
C46_4 C47_4 C42_4 120.0 . . ?
C46_4 C47_4 H47_4 120.0 . . ?
O16_4 C48_4 C45_4 124(2) . . ?
O16_4 C48_4 O17_4 119(2) . . ?
O17_4 C48_4 C45_4 117(2) . . ?
C48_4 O16_4 Fe4_2 133.2(16) . . ?
C48_4 O17_4 Fe1_2 131.3(15) . . ?
C49_4 O18_4 Fe4_4 134.4(13) . . ?
O18_4 C49_4 C50_4 119.1(19) . . ?
O19_4 C49_4 O18_4 120(2) . . ?
O19_4 C49_4 C50_4 121(2) . . ?
C49_4 O19_4 Fe1_4 129.8(14) . . ?
C51_4 C50_4 C49_4 119.9(14) . . ?
C51_4 C50_4 C55_4 120.0 . . ?
C55_4 C50_4 C49_4 120.1(14) . . ?
C50_4 C51_4 H51_4 120.0 . . ?
C50_4 C51_4 C52_4 120.0 . . ?
C52_4 C51_4 H51_4 120.0 . . ?
C51_4 C52_4 H52_4 120.0 . . ?
C53_4 C52_4 C51_4 120.0 . . ?
C53_4 C52_4 H52_4 120.0 . . ?
C52_4 C53_4 C54_4 120.0 . . ?
C52_4 C53_4 C56_4 120.8(14) . . ?
C54_4 C53_4 C56_4 119.2(14) . . ?
C53_4 C54_4 H54_4 120.0 . . ?
C55_4 C54_4 C53_4 120.0 . . ?
C55_4 C54_4 H54_4 120.0 . . ?
C50_4 C55_4 H55_4 120.0 . . ?
C54_4 C55_4 C50_4 120.0 . . ?
C54_4 C55_4 H55_4 120.0 . . ?
O20_4 C56_4 C53_4 116(2) . . ?
O21_4 C56_4 C53_4 119(2) . . ?
O21_4 C56_4 O20_4 125(2) . . ?
C56_4 O20_4 Fe4_3 129.3(14) . . ?
C56_4 O21_4 Fe1_3 129.6(15) . . ?
Fe1_5 Cl1_5 Fe2_5 71.98(17) . . ?
Fe1_5 Cl1_5 Fe4_5 72.23(17) . . ?
Fe3_5 Cl1_5 Fe1_5 113.0(2) . . ?
Fe3_5 Cl1_5 Fe2_5 72.77(17) . . ?
Fe3_5 Cl1_5 Fe4_5 71.83(17) . . ?
Fe4_5 Cl1_5 Fe2_5 112.7(2) . . ?
Fe1_5 O1_5 Fe2_5 83.2(4) . . ?
Fe3_5 O1_5 Fe1_5 141.4(9) . . ?
Fe3_5 O1_5 Fe2_5 84.2(4) . . ?
Fe3_5 O1_5 Fe4_5 83.4(4) . . ?
Fe4_5 O1_5 Fe1_5 83.8(4) . . ?
Fe4_5 O1_5 Fe2_5 140.9(9) . . ?
O20_2 Fe1_5 Cl1_5 89.7(4) . . ?
O20_2 Fe1_5 O1_5 100.2(5) . . ?
O20_2 Fe1_5 O2_5 88.8(5) . . ?
O20_2 Fe1_5 O10_5 174.8(5) . . ?
O20_2 Fe1_5 O11_5 93.5(5) . . ?
O20_2 Fe1_5 O15_5 84.2(6) . . ?
O2_5 Fe1_5 Cl1_5 177.1(4) . . ?
O2_5 Fe1_5 O1_5 168.6(6) . . ?
O2_5 Fe1_5 O10_5 86.6(5) . . ?
O2_5 Fe1_5 O11_5 87.7(5) . . ?
O10_5 Fe1_5 Cl1_5 94.8(4) . . ?
O10_5 Fe1_5 O1_5 84.7(5) . . ?
O11_5 Fe1_5 Cl1_5 94.8(3) . . ?
O11_5 Fe1_5 O1_5 84.7(5) . . ?
O11_5 Fe1_5 O10_5 88.7(4) . . ?
O15_5 Fe1_5 Cl1_5 88.9(4) . . ?
O15_5 Fe1_5 O1_5 99.4(5) . . ?
O15_5 Fe1_5 O2_5 88.5(5) . . ?
O15_5 Fe1_5 O10_5 93.3(5) . . ?
O15_5 Fe1_5 O11_5 175.6(5) . . ?
O21_2 Fe2_5 Cl1_5 91.0(4) . . ?
O21_2 Fe2_5 O1_5 101.5(5) . . ?
O21_2 Fe2_5 O4_5 86.8(5) . . ?
O21_2 Fe2_5 O11_5 94.2(5) . . ?
O21_2 Fe2_5 O12_5 174.1(5) . . ?
O21_2 Fe2_5 O19_5 85.6(5) . . ?
O4_5 Fe2_5 Cl1_5 177.6(4) . . ?
O4_5 Fe2_5 O1_5 168.1(6) . . ?
O4_5 Fe2_5 O11_5 86.6(5) . . ?
O4_5 Fe2_5 O12_5 87.5(5) . . ?
O4_5 Fe2_5 O19_5 91.0(5) . . ?
O11_5 Fe2_5 Cl1_5 94.6(4) . . ?
O11_5 Fe2_5 O1_5 84.3(5) . . ?
O12_5 Fe2_5 Cl1_5 94.6(4) . . ?
O12_5 Fe2_5 O1_5 84.4(5) . . ?
O12_5 Fe2_5 O11_5 87.3(5) . . ?
O19_5 Fe2_5 Cl1_5 87.8(4) . . ?
O19_5 Fe2_5 O1_5 98.0(5) . . ?
O19_5 Fe2_5 O11_5 177.6(5) . . ?
O19_5 Fe2_5 O12_5 92.7(5) . . ?
O20_3 Fe3_5 Cl1_5 88.9(4) . . ?
O20_3 Fe3_5 O1_5 98.9(5) . . ?
O20_3 Fe3_5 O6_5 90.6(5) . . ?
O20_3 Fe3_5 O12_5 177.0(5) . . ?
O20_3 Fe3_5 O13_5 92.7(5) . . ?
O6_5 Fe3_5 Cl1_5 177.3(4) . . ?
O6_5 Fe3_5 O1_5 168.0(6) . . ?
O6_5 Fe3_5 O12_5 86.4(5) . . ?
O6_5 Fe3_5 O13_5 88.5(5) . . ?
O12_5 Fe3_5 Cl1_5 94.1(3) . . ?
O12_5 Fe3_5 O1_5 84.0(5) . . ?
O13_5 Fe3_5 Cl1_5 94.2(4) . . ?
O13_5 Fe3_5 O1_5 83.8(5) . . ?
O13_5 Fe3_5 O12_5 87.0(5) . . ?
O18_5 Fe3_5 O20_3 87.2(5) . . ?
O18_5 Fe3_5 Cl1_5 89.2(4) . . ?
O18_5 Fe3_5 O1_5 99.7(5) . . ?
O18_5 Fe3_5 O6_5 88.1(5) . . ?
O18_5 Fe3_5 O12_5 92.9(5) . . ?
O18_5 Fe3_5 O13_5 176.5(5) . . ?
O21_3 Fe4_5 Cl1_5 88.8(4) . . ?
O21_3 Fe4_5 O1_5 98.8(5) . . ?
O21_3 Fe4_5 O8_5 89.6(5) . . ?
O21_3 Fe4_5 O10_5 175.8(6) . . ?
O21_3 Fe4_5 O13_5 92.4(5) . . ?
O21_3 Fe4_5 O14_5 86.8(5) . . ?
O8_5 Fe4_5 Cl1_5 178.1(4) . . ?
O8_5 Fe4_5 O1_5 167.9(6) . . ?
O10_5 Fe4_5 Cl1_5 95.3(4) . . ?
O10_5 Fe4_5 O1_5 85.4(5) . . ?
O10_5 Fe4_5 O8_5 86.3(5) . . ?
O13_5 Fe4_5 Cl1_5 94.8(4) . . ?
O13_5 Fe4_5 O1_5 84.5(5) . . ?
O13_5 Fe4_5 O8_5 86.3(5) . . ?
O13_5 Fe4_5 O10_5 88.2(5) . . ?
O14_5 Fe4_5 Cl1_5 88.8(4) . . ?
O14_5 Fe4_5 O1_5 99.2(5) . . ?
O14_5 Fe4_5 O8_5 90.0(5) . . ?
O14_5 Fe4_5 O10_5 92.4(5) . . ?
O14_5 Fe4_5 O13_5 176.2(5) . . ?
S1_5 O2_5 Fe1_5 121.8(8) . . ?
O2_5 S1_5 C2_5 107.9(8) . . ?
O2_5 S1_5 C12_5 108.8(8) . . ?
O3_5 S1_5 O2_5 115.9(8) . . ?
O3_5 S1_5 C2_5 107.7(8) . . ?
O3_5 S1_5 C12_5 106.9(8) . . ?
C2_5 S1_5 C12_5 109.5(6) . . ?
S2_5 O4_5 Fe2_5 120.4(8) . . ?
O4_5 S2_5 C8_5 107.6(8) . . ?
O4_5 S2_5 C18_5 111.2(8) . . ?
O5_5 S2_5 O4_5 116.3(8) . . ?
O5_5 S2_5 C8_5 103.3(8) . . ?
O5_5 S2_5 C18_5 107.0(8) . . ?
C18_5 S2_5 C8_5 111.2(7) . . ?
S3_5 O6_5 Fe3_5 120.7(8) . . ?
O6_5 S3_5 C14_5 108.4(8) . . ?
O6_5 S3_5 C20_5 109.6(8) . . ?
O7_5 S3_5 O6_5 113.9(8) . . ?
O7_5 S3_5 C14_5 109.7(8) . . ?
O7_5 S3_5 C20_5 108.1(8) . . ?
C20_5 S3_5 C14_5 107.0(7) . . ?
S4_5 O8_5 Fe4_5 122.5(8) . . ?
O8_5 S4_5 O9_5 117.3(9) . . ?
O8_5 S4_5 C6_5 107.5(8) . . ?
O8_5 S4_5 C24_5 108.7(8) . . ?
O9_5 S4_5 C6_5 108.6(8) . . ?
O9_5 S4_5 C24_5 104.0(8) . . ?
C6_5 S4_5 C24_5 110.7(7) . . ?
Fe4_5 O10_5 Fe1_5 92.7(5) . . ?
C1_5 O10_5 Fe1_5 133.7(10) . . ?
C1_5 O10_5 Fe4_5 132.6(10) . . ?
Fe2_5 O11_5 Fe1_5 92.2(5) . . ?
C7_5 O11_5 Fe1_5 130.7(10) . . ?
C7_5 O11_5 Fe2_5 134.5(10) . . ?
Fe2_5 O12_5 Fe3_5 92.7(5) . . ?
C13_5 O12_5 Fe2_5 132.1(10) . . ?
C13_5 O12_5 Fe3_5 134.1(10) . . ?
Fe4_5 O13_5 Fe3_5 92.3(5) . . ?
C19_5 O13_5 Fe3_5 132.4(10) . . ?
C19_5 O13_5 Fe4_5 132.4(10) . . ?
O10_5 C1_5 C2_5 119.2(12) . . ?
O10_5 C1_5 C6_5 120.7(12) . . ?
C2_5 C1_5 C6_5 120.0 . . ?
C1_5 C2_5 S1_5 128.0(9) . . ?
C3_5 C2_5 S1_5 112.0(9) . . ?
C3_5 C2_5 C1_5 120.0 . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C2_5 C3_5 C4_5 120.0 . . ?
C4_5 C3_5 H3_5 120.0 . . ?
C3_5 C4_5 C25_5 118.5(12) . . ?
C5_5 C4_5 C3_5 120.0 . . ?
C5_5 C4_5 C25_5 121.1(12) . . ?
C4_5 C5_5 H5_5 120.0 . . ?
C4_5 C5_5 C6_5 120.0 . . ?
C6_5 C5_5 H5_5 120.0 . . ?
C1_5 C6_5 S4_5 126.7(10) . . ?
C5_5 C6_5 S4_5 113.2(10) . . ?
C5_5 C6_5 C1_5 120.0 . . ?
C8_5 C7_5 O11_5 117.3(13) . . ?
C8_5 C7_5 C12_5 120.0 . . ?
C12_5 C7_5 O11_5 122.6(13) . . ?
C7_5 C8_5 S2_5 126.0(11) . . ?
C9_5 C8_5 S2_5 113.8(11) . . ?
C9_5 C8_5 C7_5 120.0 . . ?
C8_5 C9_5 H9_5 120.0 . . ?
C8_5 C9_5 C10_5 120.0 . . ?
C10_5 C9_5 H9_5 120.0 . . ?
C9_5 C10_5 C29_5 124.5(15) . . ?
C11_5 C10_5 C9_5 120.0 . . ?
C11_5 C10_5 C29_5 115.4(15) . . ?
C10_5 C11_5 H11_5 120.0 . . ?
C10_5 C11_5 C12_5 120.0 . . ?
C12_5 C11_5 H11_5 120.0 . . ?
C7_5 C12_5 S1_5 124.0(11) . . ?
C11_5 C12_5 S1_5 116.0(11) . . ?
C11_5 C12_5 C7_5 120.0 . . ?
O12_5 C13_5 C14_5 118.1(12) . . ?
O12_5 C13_5 C18_5 121.9(12) . . ?
C14_5 C13_5 C18_5 120.0 . . ?
C13_5 C14_5 S3_5 128.4(10) . . ?
C15_5 C14_5 S3_5 111.6(10) . . ?
C15_5 C14_5 C13_5 120.0 . . ?
C14_5 C15_5 H15_5 120.0 . . ?
C16_5 C15_5 C14_5 120.0 . . ?
C16_5 C15_5 H15_5 120.0 . . ?
C15_5 C16_5 C17_5 120.0 . . ?
C15_5 C16_5 C33_5 121.4(13) . . ?
C17_5 C16_5 C33_5 118.2(13) . . ?
C16_5 C17_5 H17_5 120.0 . . ?
C18_5 C17_5 C16_5 120.0 . . ?
C18_5 C17_5 H17_5 120.0 . . ?
C13_5 C18_5 S2_5 124.7(10) . . ?
C17_5 C18_5 S2_5 115.3(10) . . ?
C17_5 C18_5 C13_5 120.0 . . ?
C20_5 C19_5 O13_5 119.4(12) . . ?
C20_5 C19_5 C24_5 120.0 . . ?
C24_5 C19_5 O13_5 120.6(12) . . ?
C19_5 C20_5 S3_5 127.0(10) . . ?
C21_5 C20_5 S3_5 113.0(10) . . ?
C21_5 C20_5 C19_5 120.0 . . ?
C20_5 C21_5 H21_5 120.0 . . ?
C20_5 C21_5 C22_5 120.0 . . ?
C22_5 C21_5 H21_5 120.0 . . ?
C21_5 C22_5 C37_5 124.3(13) . . ?
C23_5 C22_5 C21_5 120.0 . . ?
C23_5 C22_5 C37_5 115.0(13) . . ?
C22_5 C23_5 H23_5 120.0 . . ?
C24_5 C23_5 C22_5 120.0 . . ?
C24_5 C23_5 H23_5 120.0 . . ?
C19_5 C24_5 S4_5 125.6(10) . . ?
C23_5 C24_5 S4_5 114.4(10) . . ?
C23_5 C24_5 C19_5 120.0 . . ?
C26_5 C25_5 C4_5 112.1(15) . . ?
C26_5 C25_5 C27_5 105.0(12) . . ?
C26_5 C25_5 C28_5 106.7(12) . . ?
C27_5 C25_5 C4_5 116.7(15) . . ?
C28_5 C25_5 C4_5 111.3(15) . . ?
C28_5 C25_5 C27_5 104.1(12) . . ?
C25_5 C26_5 H26A_5 109.5 . . ?
C25_5 C26_5 H26B_5 109.5 . . ?
C25_5 C26_5 H26C_5 109.5 . . ?
H26A_5 C26_5 H26B_5 109.5 . . ?
H26A_5 C26_5 H26C_5 109.5 . . ?
H26B_5 C26_5 H26C_5 109.5 . . ?
C25_5 C27_5 H27A_5 109.5 . . ?
C25_5 C27_5 H27B_5 109.5 . . ?
C25_5 C27_5 H27C_5 109.5 . . ?
H27A_5 C27_5 H27B_5 109.5 . . ?
H27A_5 C27_5 H27C_5 109.5 . . ?
H27B_5 C27_5 H27C_5 109.5 . . ?
C25_5 C28_5 H28A_5 109.5 . . ?
C25_5 C28_5 H28B_5 109.5 . . ?
C25_5 C28_5 H28C_5 109.5 . . ?
H28A_5 C28_5 H28B_5 109.5 . . ?
H28A_5 C28_5 H28C_5 109.5 . . ?
H28B_5 C28_5 H28C_5 109.5 . . ?
C10_5 C29_5 C30_5 115.7(18) . . ?
C10_5 C29_5 C31_5 116.9(18) . . ?
C10_5 C29_5 C32_5 112.2(17) . . ?
C30_5 C29_5 C31_5 101.7(12) . . ?
C32_5 C29_5 C30_5 103.5(13) . . ?
C32_5 C29_5 C31_5 105.3(13) . . ?
C29_5 C30_5 H30A_5 109.5 . . ?
C29_5 C30_5 H30B_5 109.5 . . ?
C29_5 C30_5 H30C_5 109.5 . . ?
H30A_5 C30_5 H30B_5 109.5 . . ?
H30A_5 C30_5 H30C_5 109.5 . . ?
H30B_5 C30_5 H30C_5 109.5 . . ?
C29_5 C31_5 H31A_5 109.5 . . ?
C29_5 C31_5 H31B_5 109.5 . . ?
C29_5 C31_5 H31C_5 109.5 . . ?
H31A_5 C31_5 H31B_5 109.5 . . ?
H31A_5 C31_5 H31C_5 109.5 . . ?
H31B_5 C31_5 H31C_5 109.5 . . ?
C29_5 C32_5 H32A_5 109.5 . . ?
C29_5 C32_5 H32B_5 109.5 . . ?
C29_5 C32_5 H32C_5 109.5 . . ?
H32A_5 C32_5 H32B_5 109.5 . . ?
H32A_5 C32_5 H32C_5 109.5 . . ?
H32B_5 C32_5 H32C_5 109.5 . . ?
C34_5 C33_5 C16_5 112.1(16) . . ?
C34_5 C33_5 C35_5 104.0(12) . . ?
C35_5 C33_5 C16_5 119.0(16) . . ?
C36_5 C33_5 C16_5 111.7(16) . . ?
C36_5 C33_5 C34_5 106.0(12) . . ?
C36_5 C33_5 C35_5 103.1(12) . . ?
C33_5 C34_5 H34A_5 109.5 . . ?
C33_5 C34_5 H34B_5 109.5 . . ?
C33_5 C34_5 H34C_5 109.5 . . ?
H34A_5 C34_5 H34B_5 109.5 . . ?
H34A_5 C34_5 H34C_5 109.5 . . ?
H34B_5 C34_5 H34C_5 109.5 . . ?
C33_5 C35_5 H35A_5 109.5 . . ?
C33_5 C35_5 H35B_5 109.5 . . ?
C33_5 C35_5 H35C_5 109.5 . . ?
H35A_5 C35_5 H35B_5 109.5 . . ?
H35A_5 C35_5 H35C_5 109.5 . . ?
H35B_5 C35_5 H35C_5 109.5 . . ?
C33_5 C36_5 H36A_5 109.5 . . ?
C33_5 C36_5 H36B_5 109.5 . . ?
C33_5 C36_5 H36C_5 109.5 . . ?
H36A_5 C36_5 H36B_5 109.5 . . ?
H36A_5 C36_5 H36C_5 109.5 . . ?
H36B_5 C36_5 H36C_5 109.5 . . ?
C38_5 C37_5 C22_5 116.5(16) . . ?
C39_5 C37_5 C22_5 106.4(16) . . ?
C39_5 C37_5 C38_5 106.7(13) . . ?
C39_5 C37_5 C40_5 107.8(13) . . ?
C40_5 C37_5 C22_5 113.3(15) . . ?
C40_5 C37_5 C38_5 105.6(12) . . ?
C37_5 C38_5 H38A_5 109.5 . . ?
C37_5 C38_5 H38B_5 109.5 . . ?
C37_5 C38_5 H38C_5 109.5 . . ?
H38A_5 C38_5 H38B_5 109.5 . . ?
H38A_5 C38_5 H38C_5 109.5 . . ?
H38B_5 C38_5 H38C_5 109.5 . . ?
C37_5 C39_5 H39A_5 109.5 . . ?
C37_5 C39_5 H39B_5 109.5 . . ?
C37_5 C39_5 H39C_5 109.5 . . ?
H39A_5 C39_5 H39B_5 109.5 . . ?
H39A_5 C39_5 H39C_5 109.5 . . ?
H39B_5 C39_5 H39C_5 109.5 . . ?
C37_5 C40_5 H40A_5 109.5 . . ?
C37_5 C40_5 H40B_5 109.5 . . ?
C37_5 C40_5 H40C_5 109.5 . . ?
H40A_5 C40_5 H40B_5 109.5 . . ?
H40A_5 C40_5 H40C_5 109.5 . . ?
H40B_5 C40_5 H40C_5 109.5 . . ?
C41_5 O14_5 Fe4_5 125.3(14) . . ?
O14_5 C41_5 C42_5 108.8(19) . . ?
O15_5 C41_5 O14_5 129(2) . . ?
O15_5 C41_5 C42_5 122(2) . . ?
C41_5 O15_5 Fe1_5 127.4(15) . . ?
C43_5 C42_5 C41_5 113.8(13) . . ?
C43_5 C42_5 C47_5 120.0 . . ?
C47_5 C42_5 C41_5 126.2(13) . . ?
C42_5 C43_5 H43_5 120.0 . . ?
C44_5 C43_5 C42_5 120.0 . . ?
C44_5 C43_5 H43_5 120.0 . . ?
C43_5 C44_5 H44_5 120.0 . . ?
C43_5 C44_5 C45_5 120.0 . . ?
C45_5 C44_5 H44_5 120.0 . . ?
C44_5 C45_5 C48_5 123.6(14) . . ?
C46_5 C45_5 C44_5 120.0 . . ?
C46_5 C45_5 C48_5 116.4(14) . . ?
C45_5 C46_5 H46_5 120.0 . . ?
C45_5 C46_5 C47_5 120.0 . . ?
C47_5 C46_5 H46_5 120.0 . . ?
C42_5 C47_5 H47_5 120.0 . . ?
C46_5 C47_5 C42_5 120.0 . . ?
C46_5 C47_5 H47_5 120.0 . . ?
O16_5 C48_5 C45_5 116(2) . . ?
O17_5 C48_5 C45_5 126(2) . . ?
O17_5 C48_5 O16_5 118(2) . . ?
C48_5 O16_5 Fe3_4 134.8(15) . . ?
C48_5 O17_5 Fe4_4 132.7(15) . . ?
C49_5 O18_5 Fe3_5 132.0(11) . . ?
O18_5 C49_5 O19_5 123.6(12) . . ?
O18_5 C49_5 C50_5 121.5(19) . . ?
O19_5 C49_5 C50_5 114.4(17) . . ?
C49_5 O19_5 Fe2_5 128.9(11) . . ?
C51_5 C50_5 C49_5 117.2(14) . . ?
C51_5 C50_5 C55_5 120.0 . . ?
C55_5 C50_5 C49_5 122.7(14) . . ?
C50_5 C51_5 H51_5 120.0 . . ?
C52_5 C51_5 C50_5 120.0 . . ?
C52_5 C51_5 H51_5 120.0 . . ?
C51_5 C52_5 H52_5 120.0 . . ?
C51_5 C52_5 C53_5 120.0 . . ?
C53_5 C52_5 H52_5 120.0 . . ?
C52_5 C53_5 C54_5 120.0 . . ?
C52_5 C53_5 C56_5 119.8(14) . . ?
C54_5 C53_5 C56_5 119.9(14) . . ?
C53_5 C54_5 H54_5 120.0 . . ?
C55_5 C54_5 C53_5 120.0 . . ?
C55_5 C54_5 H54_5 120.0 . . ?
C50_5 C55_5 H55_5 120.0 . . ?
C54_5 C55_5 C50_5 120.0 . . ?
C54_5 C55_5 H55_5 120.0 . . ?
O20_5 C56_5 C53_5 115(2) . . ?
O21_5 C56_5 C53_5 118(2) . . ?
O21_5 C56_5 O20_5 127(2) . . ?
C56_5 O20_5 Fe4_6 127.3(15) . . ?
C56_5 O21_5 Fe1_6 130.8(16) . . ?
Fe2_6 Cl1_6 Fe1_6 72.15(17) . . ?
Fe2_6 Cl1_6 Fe3_6 71.71(17) . . ?
Fe2_6 Cl1_6 Fe4_6 114.3(2) . . ?
Fe3_6 Cl1_6 Fe1_6 113.1(2) . . ?
Fe4_6 Cl1_6 Fe1_6 73.53(18) . . ?
Fe4_6 Cl1_6 Fe3_6 73.04(17) . . ?
Fe2_6 O1_6 Fe1_6 83.4(4) . . ?
Fe2_6 O1_6 Fe3_6 83.6(4) . . ?
Fe2_6 O1_6 Fe4_6 143.9(10) . . ?
Fe3_6 O1_6 Fe1_6 142.1(10) . . ?
Fe4_6 O1_6 Fe1_6 84.9(4) . . ?
Fe4_6 O1_6 Fe3_6 85.0(4) . . ?
O21_5 Fe1_6 Cl1_6 88.7(4) . . ?
O21_5 Fe1_6 O1_6 99.3(6) . . ?
O21_5 Fe1_6 O2_6 90.7(6) . . ?
O21_5 Fe1_6 O10_6 92.4(5) . . ?
O21_5 Fe1_6 O11_6 176.9(5) . . ?
O2_6 Fe1_6 Cl1_6 179.2(4) . . ?
O2_6 Fe1_6 O1_6 165.3(7) . . ?
O2_6 Fe1_6 O10_6 87.1(6) . . ?
O2_6 Fe1_6 O11_6 86.6(6) . . ?
O10_6 Fe1_6 Cl1_6 92.3(4) . . ?
O10_6 Fe1_6 O1_6 81.9(6) . . ?
O10_6 Fe1_6 O11_6 85.8(5) . . ?
O11_6 Fe1_6 Cl1_6 93.9(4) . . ?
O11_6 Fe1_6 O1_6 83.0(5) . . ?
O18_6 Fe1_6 O21_5 86.2(5) . . ?
O18_6 Fe1_6 Cl1_6 93.5(4) . . ?
O18_6 Fe1_6 O1_6 104.1(6) . . ?
O18_6 Fe1_6 O2_6 87.1(6) . . ?
O18_6 Fe1_6 O10_6 174.0(6) . . ?
O18_6 Fe1_6 O11_6 95.3(5) . . ?
O16_1 Fe2_6 Cl1_6 86.6(4) . . ?
O16_1 Fe2_6 O1_6 97.6(6) . . ?
O16_1 Fe2_6 O4_6 88.3(5) . . ?
O16_1 Fe2_6 O11_6 177.5(6) . . ?
O16_1 Fe2_6 O12_6 95.4(5) . . ?
O16_1 Fe2_6 O19_6 85.8(6) . . ?
O4_6 Fe2_6 Cl1_6 174.5(4) . . ?
O4_6 Fe2_6 O1_6 170.2(6) . . ?
O4_6 Fe2_6 O11_6 89.2(5) . . ?
O4_6 Fe2_6 O12_6 86.0(5) . . ?
O11_6 Fe2_6 Cl1_6 95.8(4) . . ?
O11_6 Fe2_6 O1_6 84.9(5) . . ?
O11_6 Fe2_6 O12_6 84.9(5) . . ?
O12_6 Fe2_6 Cl1_6 96.6(4) . . ?
O12_6 Fe2_6 O1_6 85.7(5) . . ?
O19_6 Fe2_6 Cl1_6 89.9(4) . . ?
O19_6 Fe2_6 O1_6 100.5(5) . . ?
O19_6 Fe2_6 O4_6 87.6(5) . . ?
O19_6 Fe2_6 O11_6 93.6(5) . . ?
O19_6 Fe2_6 O12_6 173.4(5) . . ?
O17_1 Fe3_6 Cl1_6 87.8(4) . . ?
O17_1 Fe3_6 O1_6 98.9(5) . . ?
O17_1 Fe3_6 O6_6 90.5(5) . . ?
O17_1 Fe3_6 O12_6 96.1(5) . . ?
O17_1 Fe3_6 O13_6 175.5(5) . . ?
O17_1 Fe3_6 O15_6 84.9(5) . . ?
O6_6 Fe3_6 Cl1_6 178.3(4) . . ?
O6_6 Fe3_6 O1_6 166.5(7) . . ?
O6_6 Fe3_6 O12_6 83.8(5) . . ?
O6_6 Fe3_6 O13_6 87.0(5) . . ?
O12_6 Fe3_6 Cl1_6 95.9(4) . . ?
O12_6 Fe3_6 O1_6 85.6(5) . . ?
O13_6 Fe3_6 Cl1_6 94.7(4) . . ?
O13_6 Fe3_6 O1_6 84.2(5) . . ?
O13_6 Fe3_6 O12_6 87.3(5) . . ?
O15_6 Fe3_6 Cl1_6 90.6(4) . . ?
O15_6 Fe3_6 O1_6 100.6(6) . . ?
O15_6 Fe3_6 O6_6 89.7(6) . . ?
O15_6 Fe3_6 O12_6 173.5(5) . . ?
O15_6 Fe3_6 O13_6 91.3(5) . . ?
O20_5 Fe4_6 Cl1_6 88.5(4) . . ?
O20_5 Fe4_6 O1_6 99.4(5) . . ?
O20_5 Fe4_6 O8_6 91.1(5) . . ?
O20_5 Fe4_6 O10_6 92.7(5) . . ?
O20_5 Fe4_6 O13_6 176.8(5) . . ?
O8_6 Fe4_6 Cl1_6 178.4(5) . . ?
O8_6 Fe4_6 O1_6 166.4(7) . . ?
O8_6 Fe4_6 O10_6 87.8(6) . . ?
O8_6 Fe4_6 O13_6 86.2(5) . . ?
O10_6 Fe4_6 Cl1_6 93.7(4) . . ?
O10_6 Fe4_6 O1_6 83.1(5) . . ?
O10_6 Fe4_6 O13_6 85.5(5) . . ?
O13_6 Fe4_6 Cl1_6 94.2(3) . . ?
O13_6 Fe4_6 O1_6 83.0(5) . . ?
O14_6 Fe4_6 O20_5 87.5(6) . . ?
O14_6 Fe4_6 Cl1_6 89.0(4) . . ?
O14_6 Fe4_6 O1_6 99.5(6) . . ?
O14_6 Fe4_6 O8_6 89.5(6) . . ?
O14_6 Fe4_6 O10_6 177.3(5) . . ?
O14_6 Fe4_6 O13_6 94.2(6) . . ?
S1_6 O2_6 Fe1_6 122.6(9) . . ?
O2_6 S1_6 C6_6 109.1(9) . . ?
O2_6 S1_6 C7_6 107.4(8) . . ?
O3_6 S1_6 O2_6 121.9(9) . . ?
O3_6 S1_6 C6_6 107.7(9) . . ?
O3_6 S1_6 C7_6 103.7(9) . . ?
C6_6 S1_6 C7_6 105.9(7) . . ?
S2_6 O4_6 Fe2_6 120.3(7) . . ?
O4_6 S2_6 O5_6 115.9(8) . . ?
O4_6 S2_6 C9_6 106.5(8) . . ?
O4_6 S2_6 C18_6 109.4(8) . . ?
O5_6 S2_6 C9_6 108.9(9) . . ?
O5_6 S2_6 C18_6 106.4(8) . . ?
C18_6 S2_6 C9_6 109.6(7) . . ?
S3_6 O6_6 Fe3_6 123.3(9) . . ?
O6_6 S3_6 C14_6 106.3(8) . . ?
O6_6 S3_6 C24_6 109.5(8) . . ?
O7_6 S3_6 O6_6 119.6(9) . . ?
O7_6 S3_6 C14_6 105.8(8) . . ?
O7_6 S3_6 C24_6 107.8(8) . . ?
C24_6 S3_6 C14_6 107.2(8) . . ?
S4_6 O8_6 Fe4_6 119.2(8) . . ?
O8_6 S4_6 C2_6 111.5(9) . . ?
O8_6 S4_6 C20_6 109.8(9) . . ?
O9_6 S4_6 O8_6 112.1(9) . . ?
O9_6 S4_6 C2_6 110.3(9) . . ?
O9_6 S4_6 C20_6 109.6(9) . . ?
C2_6 S4_6 C20_6 103.2(8) . . ?
Fe4_6 O10_6 Fe1_6 94.2(6) . . ?
C1_6 O10_6 Fe1_6 131.0(12) . . ?
C1_6 O10_6 Fe4_6 134.6(12) . . ?
Fe2_6 O11_6 Fe1_6 89.9(5) . . ?
C8_6 O11_6 Fe1_6 133.8(12) . . ?
C8_6 O11_6 Fe2_6 129.3(11) . . ?
Fe3_6 O12_6 Fe2_6 89.9(5) . . ?
C13_6 O12_6 Fe2_6 133.4(11) . . ?
C13_6 O12_6 Fe3_6 134.5(11) . . ?
Fe3_6 O13_6 Fe4_6 91.2(5) . . ?
C19_6 O13_6 Fe3_6 131.6(11) . . ?
C19_6 O13_6 Fe4_6 134.5(11) . . ?
O10_6 C1_6 C2_6 118.6(15) . . ?
O10_6 C1_6 C6_6 121.4(15) . . ?
C2_6 C1_6 C6_6 120.0 . . ?
C1_6 C2_6 S4_6 128.4(12) . . ?
C3_6 C2_6 S4_6 111.4(12) . . ?
C3_6 C2_6 C1_6 120.0 . . ?
C2_6 C3_6 H3_6 120.0 . . ?
C2_6 C3_6 C4_6 120.0 . . ?
C4_6 C3_6 H3_6 120.0 . . ?
C3_6 C4_6 C25_6 118.1(14) . . ?
C5_6 C4_6 C3_6 120.0 . . ?
C5_6 C4_6 C25_6 121.9(14) . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C4_6 C5_6 C6_6 120.0 . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C1_6 C6_6 S1_6 127.2(12) . . ?
C5_6 C6_6 S1_6 112.3(12) . . ?
C5_6 C6_6 C1_6 120.0 . . ?
C8_6 C7_6 S1_6 126.3(12) . . ?
C8_6 C7_6 C12_6 120.0 . . ?
C12_6 C7_6 S1_6 113.7(12) . . ?
O11_6 C8_6 C7_6 117.4(14) . . ?
O11_6 C8_6 C9_6 122.4(14) . . ?
C9_6 C8_6 C7_6 120.0 . . ?
C8_6 C9_6 S2_6 126.1(11) . . ?
C8_6 C9_6 C10_6 120.0 . . ?
C10_6 C9_6 S2_6 113.8(11) . . ?
C9_6 C10_6 H10_6 120.0 . . ?
C11_6 C10_6 C9_6 120.0 . . ?
C11_6 C10_6 H10_6 120.0 . . ?
C10_6 C11_6 C12_6 120.0 . . ?
C10_6 C11_6 C29_6 116.2(14) . . ?
C12_6 C11_6 C29_6 123.5(13) . . ?
C7_6 C12_6 H12_6 120.0 . . ?
C11_6 C12_6 C7_6 120.0 . . ?
C11_6 C12_6 H12_6 120.0 . . ?
O12_6 C13_6 C14_6 120.3(12) . . ?
O12_6 C13_6 C18_6 119.7(12) . . ?
C14_6 C13_6 C18_6 120.0 . . ?
C13_6 C14_6 S3_6 126.0(10) . . ?
C15_6 C14_6 S3_6 114.0(10) . . ?
C15_6 C14_6 C13_6 120.0 . . ?
C14_6 C15_6 H15_6 120.0 . . ?
C14_6 C15_6 C16_6 120.0 . . ?
C16_6 C15_6 H15_6 120.0 . . ?
C15_6 C16_6 C17_6 120.0 . . ?
C15_6 C16_6 C33_6 120.9(13) . . ?
C17_6 C16_6 C33_6 118.7(13) . . ?
C16_6 C17_6 H17_6 120.0 . . ?
C18_6 C17_6 C16_6 120.0 . . ?
C18_6 C17_6 H17_6 120.0 . . ?
C13_6 C18_6 S2_6 127.7(10) . . ?
C17_6 C18_6 S2_6 112.3(10) . . ?
C17_6 C18_6 C13_6 120.0 . . ?
O13_6 C19_6 C20_6 118.7(13) . . ?
O13_6 C19_6 C24_6 121.3(13) . . ?
C20_6 C19_6 C24_6 120.0 . . ?
C19_6 C20_6 S4_6 126.7(10) . . ?
C19_6 C20_6 C21_6 120.0 . . ?
C21_6 C20_6 S4_6 113.0(10) . . ?
C20_6 C21_6 H21_6 120.0 . . ?
C22_6 C21_6 C20_6 120.0 . . ?
C22_6 C21_6 H21_6 120.0 . . ?
C21_6 C22_6 C23_6 120.0 . . ?
C21_6 C22_6 C37_6 118.8(14) . . ?
C23_6 C22_6 C37_6 120.8(14) . . ?
C22_6 C23_6 H23_6 120.0 . . ?
C24_6 C23_6 C22_6 120.0 . . ?
C24_6 C23_6 H23_6 120.0 . . ?
C19_6 C24_6 S3_6 127.9(10) . . ?
C23_6 C24_6 S3_6 112.0(10) . . ?
C23_6 C24_6 C19_6 120.0 . . ?
C26_6 C25_6 C4_6 109.4(18) . . ?
C27_6 C25_6 C4_6 101.8(18) . . ?
C27_6 C25_6 C26_6 112.3(14) . . ?
C28_6 C25_6 C4_6 113.2(19) . . ?
C28_6 C25_6 C26_6 109.6(14) . . ?
C28_6 C25_6 C27_6 110.4(14) . . ?
C25_6 C26_6 H26A_6 109.5 . . ?
C25_6 C26_6 H26B_6 109.5 . . ?
C25_6 C26_6 H26C_6 109.5 . . ?
H26A_6 C26_6 H26B_6 109.5 . . ?
H26A_6 C26_6 H26C_6 109.5 . . ?
H26B_6 C26_6 H26C_6 109.5 . . ?
C25_6 C27_6 H27A_6 109.5 . . ?
C25_6 C27_6 H27B_6 109.5 . . ?
C25_6 C27_6 H27C_6 109.5 . . ?
H27A_6 C27_6 H27B_6 109.5 . . ?
H27A_6 C27_6 H27C_6 109.5 . . ?
H27B_6 C27_6 H27C_6 109.5 . . ?
C25_6 C28_6 H28A_6 109.5 . . ?
C25_6 C28_6 H28B_6 109.5 . . ?
C25_6 C28_6 H28C_6 109.5 . . ?
H28A_6 C28_6 H28B_6 109.5 . . ?
H28A_6 C28_6 H28C_6 109.5 . . ?
H28B_6 C28_6 H28C_6 109.5 . . ?
C30_6 C29_6 C11_6 103.2(17) . . ?
C31_6 C29_6 C11_6 110.8(17) . . ?
C31_6 C29_6 C30_6 109.9(13) . . ?
C31_6 C29_6 C32_6 108.2(13) . . ?
C32_6 C29_6 C11_6 114.8(18) . . ?
C32_6 C29_6 C30_6 109.8(14) . . ?
C29_6 C30_6 H30A_6 109.5 . . ?
C29_6 C30_6 H30B_6 109.5 . . ?
C29_6 C30_6 H30C_6 109.5 . . ?
H30A_6 C30_6 H30B_6 109.5 . . ?
H30A_6 C30_6 H30C_6 109.5 . . ?
H30B_6 C30_6 H30C_6 109.5 . . ?
C29_6 C31_6 H31A_6 109.5 . . ?
C29_6 C31_6 H31B_6 109.5 . . ?
C29_6 C31_6 H31C_6 109.5 . . ?
H31A_6 C31_6 H31B_6 109.5 . . ?
H31A_6 C31_6 H31C_6 109.5 . . ?
H31B_6 C31_6 H31C_6 109.5 . . ?
C29_6 C32_6 H32A_6 109.5 . . ?
C29_6 C32_6 H32B_6 109.5 . . ?
C29_6 C32_6 H32C_6 109.5 . . ?
H32A_6 C32_6 H32B_6 109.5 . . ?
H32A_6 C32_6 H32C_6 109.5 . . ?
H32B_6 C32_6 H32C_6 109.5 . . ?
C34_6 C33_6 C16_6 109.8(17) . . ?
C34_6 C33_6 C35_6 110.2(13) . . ?
C34_6 C33_6 C36_6 106.7(13) . . ?
C35_6 C33_6 C16_6 109.2(16) . . ?
C35_6 C33_6 C36_6 108.7(13) . . ?
C36_6 C33_6 C16_6 112.2(16) . . ?
C33_6 C34_6 H34A_6 109.5 . . ?
C33_6 C34_6 H34B_6 109.5 . . ?
C33_6 C34_6 H34C_6 109.5 . . ?
H34A_6 C34_6 H34B_6 109.5 . . ?
H34A_6 C34_6 H34C_6 109.5 . . ?
H34B_6 C34_6 H34C_6 109.5 . . ?
C33_6 C35_6 H35A_6 109.5 . . ?
C33_6 C35_6 H35B_6 109.5 . . ?
C33_6 C35_6 H35C_6 109.5 . . ?
H35A_6 C35_6 H35B_6 109.5 . . ?
H35A_6 C35_6 H35C_6 109.5 . . ?
H35B_6 C35_6 H35C_6 109.5 . . ?
C33_6 C36_6 H36A_6 109.5 . . ?
C33_6 C36_6 H36B_6 109.5 . . ?
C33_6 C36_6 H36C_6 109.5 . . ?
H36A_6 C36_6 H36B_6 109.5 . . ?
H36A_6 C36_6 H36C_6 109.5 . . ?
H36B_6 C36_6 H36C_6 109.5 . . ?
C38_6 C37_6 C22_6 109.6(19) . . ?
C38_6 C37_6 C39_6 111.1(14) . . ?
C38_6 C37_6 C40_6 110.9(14) . . ?
C39_6 C37_6 C22_6 108(2) . . ?
C40_6 C37_6 C22_6 106.7(19) . . ?
C40_6 C37_6 C39_6 110.7(14) . . ?
C37_6 C38_6 H38A_6 109.5 . . ?
C37_6 C38_6 H38B_6 109.5 . . ?
C37_6 C38_6 H38C_6 109.5 . . ?
H38A_6 C38_6 H38B_6 109.5 . . ?
H38A_6 C38_6 H38C_6 109.5 . . ?
H38B_6 C38_6 H38C_6 109.5 . . ?
C37_6 C39_6 H39A_6 109.5 . . ?
C37_6 C39_6 H39B_6 109.5 . . ?
C37_6 C39_6 H39C_6 109.5 . . ?
H39A_6 C39_6 H39B_6 109.5 . . ?
H39A_6 C39_6 H39C_6 109.5 . . ?
H39B_6 C39_6 H39C_6 109.5 . . ?
C37_6 C40_6 H40A_6 109.5 . . ?
C37_6 C40_6 H40B_6 109.5 . . ?
C37_6 C40_6 H40C_6 109.5 . . ?
H40A_6 C40_6 H40B_6 109.5 . . ?
H40A_6 C40_6 H40C_6 109.5 . . ?
H40B_6 C40_6 H40C_6 109.5 . . ?
C41_6 O14_6 Fe4_6 132.3(18) . . ?
O14_6 C41_6 O15_6 120(3) . . ?
O14_6 C41_6 C42_6 126(3) . . ?
O15_6 C41_6 C42_6 114(2) . . ?
C41_6 O15_6 Fe3_6 131.8(17) . . ?
C43_6 C42_6 C41_6 122.2(17) . . ?
C43_6 C42_6 C47_6 120.0 . . ?
C47_6 C42_6 C41_6 117.8(17) . . ?
C42_6 C43_6 H43_6 120.0 . . ?
C42_6 C43_6 C44_6 120.0 . . ?
C44_6 C43_6 H43_6 120.0 . . ?
C43_6 C44_6 H44_6 120.0 . . ?
C43_6 C44_6 C45_6 120.0 . . ?
C45_6 C44_6 H44_6 120.0 . . ?
C44_6 C45_6 C48_6 112.7(17) . . ?
C46_6 C45_6 C44_6 120.0 . . ?
C46_6 C45_6 C48_6 127.3(17) . . ?
C45_6 C46_6 H46_6 120.0 . . ?
C47_6 C46_6 C45_6 120.0 . . ?
C47_6 C46_6 H46_6 120.0 . . ?
C42_6 C47_6 H47_6 120.0 . . ?
C46_6 C47_6 C42_6 120.0 . . ?
C46_6 C47_6 H47_6 120.0 . . ?
O16_6 C48_6 C45_6 131(3) . . ?
O16_6 C48_6 O17_6 119(2) . . ?
O17_6 C48_6 C45_6 107(2) . . ?
C48_6 O16_6 Fe2_3 135.3(17) . . ?
C48_6 O17_6 Fe3_3 128.9(15) . . ?
C49_6 O18_6 Fe1_6 127.0(15) . . ?
O18_6 C49_6 O19_6 126(2) . . ?
O18_6 C49_6 C50_6 123(2) . . ?
O19_6 C49_6 C50_6 110.1(19) . . ?
C49_6 O19_6 Fe2_6 128.6(13) . . ?
C51_6 C50_6 C49_6 124.4(14) . . ?
C51_6 C50_6 C55_6 120.0 . . ?
C55_6 C50_6 C49_6 115.5(14) . . ?
C50_6 C51_6 H51_6 120.0 . . ?
C50_6 C51_6 C52_6 120.0 . . ?
C52_6 C51_6 H51_6 120.0 . . ?
C51_6 C52_6 H52_6 120.0 . . ?
C53_6 C52_6 C51_6 120.0 . . ?
C53_6 C52_6 H52_6 120.0 . . ?
C52_6 C53_6 C54_6 120.0 . . ?
C52_6 C53_6 C56_6 120.1(15) . . ?
C54_6 C53_6 C56_6 119.4(15) . . ?
C53_6 C54_6 H54_6 120.0 . . ?
C55_6 C54_6 C53_6 120.0 . . ?
C55_6 C54_6 H54_6 120.0 . . ?
C50_6 C55_6 H55_6 120.0 . . ?
C54_6 C55_6 C50_6 120.0 . . ?
C54_6 C55_6 H55_6 120.0 . . ?
O20_6 C56_6 C53_6 119(2) . . ?
O21_6 C56_6 C53_6 116(2) . . ?
O21_6 C56_6 O20_6 124(2) . . ?
C56_6 O20_6 Fe3_2 128.0(15) . . ?
C56_6 O21_6 Fe2_2 130.2(16) . . ?

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_1 O2_1 S1_1 O3_1 178.8(8) . . . . ?
Fe1_1 O2_1 S1_1 C2_1 -59.2(11) . . . . ?
Fe1_1 O2_1 S1_1 C12_1 59.2(11) . . . . ?
Fe1_1 O10_1 C1_1 C2_1 -9.8(16) . . . . ?
Fe1_1 O10_1 C1_1 C6_1 163.9(8) . . . . ?
Fe1_1 O11_1 C7_1 C8_1 -166.4(8) . . . . ?
Fe1_1 O11_1 C7_1 C12_1 10.2(17) . . . . ?
Fe1_1 O14_1 C41_1 O15_1 -9(3) . . . . ?
Fe1_1 O14_1 C41_1 C42_1 171.9(11) . . . . ?
Fe2_1 O4_1 S2_1 O5_1 178.7(7) . . . . ?
Fe2_1 O4_1 S2_1 C8_1 -59.4(10) . . . . ?
Fe2_1 O4_1 S2_1 C14_1 58.0(10) . . . . ?
Fe2_1 O11_1 C7_1 C8_1 -6.9(17) . . . . ?
Fe2_1 O11_1 C7_1 C12_1 169.7(8) . . . . ?
Fe2_1 O12_1 C13_1 C14_1 11.0(16) . . . . ?
Fe2_1 O12_1 C13_1 C18_1 -164.7(8) . . . . ?
Fe3_1 O6_1 S3_1 O7_1 179.9(8) . . . . ?
Fe3_1 O6_1 S3_1 C18_1 -59.2(10) . . . . ?
Fe3_1 O6_1 S3_1 C20_1 56.3(10) . . . . ?
Fe3_1 O12_1 C13_1 C14_1 165.5(9) . . . . ?
Fe3_1 O12_1 C13_1 C18_1 -10.3(17) . . . . ?
Fe3_1 O13_1 C19_1 C20_1 10.2(17) . . . . ?
Fe3_1 O13_1 C19_1 C24_1 -170.2(8) . . . . ?
Fe4_1 O8_1 S4_1 O9_1 -177.3(8) . . . . ?
Fe4_1 O8_1 S4_1 C6_1 60.7(10) . . . . ?
Fe4_1 O8_1 S4_1 C24_1 -54.4(10) . . . . ?
Fe4_1 O10_1 C1_1 C2_1 -163.7(8) . . . . ?
Fe4_1 O10_1 C1_1 C6_1 10.1(16) . . . . ?
Fe4_1 O13_1 C19_1 C20_1 169.3(8) . . . . ?
Fe4_1 O13_1 C19_1 C24_1 -11.0(17) . . . . ?
Fe4_1 O18_1 C49_1 O19_1 2(4) . . . . ?
Fe4_1 O18_1 C49_1 C50_1 -174.3(11) . . . . ?
O2_1 S1_1 C2_1 C1_1 38.2(10) . . . . ?
O2_1 S1_1 C2_1 C3_1 -137.9(8) . . . . ?
O2_1 S1_1 C12_1 C7_1 -38.2(11) . . . . ?
O2_1 S1_1 C12_1 C11_1 140.6(8) . . . . ?
S1_1 C2_1 C3_1 C4_1 176.4(9) . . . . ?
O3_1 S1_1 C2_1 C1_1 163.0(8) . . . . ?
O3_1 S1_1 C2_1 C3_1 -13.1(10) . . . . ?
O3_1 S1_1 C12_1 C7_1 -161.3(9) . . . . ?
O3_1 S1_1 C12_1 C11_1 17.4(10) . . . . ?
O4_1 S2_1 C8_1 C7_1 38.0(11) . . . . ?
O4_1 S2_1 C8_1 C9_1 -144.2(8) . . . . ?
O4_1 S2_1 C14_1 C13_1 -36.0(11) . . . . ?
O4_1 S2_1 C14_1 C15_1 141.7(8) . . . . ?
S2_1 C8_1 C9_1 C10_1 -178.0(9) . . . . ?
S2_1 C14_1 C15_1 C16_1 -177.8(9) . . . . ?
O5_1 S2_1 C8_1 C7_1 166.0(8) . . . . ?
O5_1 S2_1 C8_1 C9_1 -16.1(10) . . . . ?
O5_1 S2_1 C14_1 C13_1 -163.4(9) . . . . ?
O5_1 S2_1 C14_1 C15_1 14.3(10) . . . . ?
O6_1 S3_1 C18_1 C13_1 39.3(10) . . . . ?
O6_1 S3_1 C18_1 C17_1 -140.7(8) . . . . ?
O6_1 S3_1 C20_1 C19_1 -34.1(11) . . . . ?
O6_1 S3_1 C20_1 C21_1 146.3(8) . . . . ?
S3_1 C20_1 C21_1 C22_1 179.7(9) . . . . ?
O7_1 S3_1 C18_1 C13_1 165.9(8) . . . . ?
O7_1 S3_1 C18_1 C17_1 -14.1(9) . . . . ?
O7_1 S3_1 C20_1 C19_1 -161.5(9) . . . . ?
O7_1 S3_1 C20_1 C21_1 18.9(10) . . . . ?
O8_1 S4_1 C6_1 C1_1 -45.3(10) . . . . ?
O8_1 S4_1 C6_1 C5_1 137.7(8) . . . . ?
O8_1 S4_1 C24_1 C19_1 29.6(11) . . . . ?
O8_1 S4_1 C24_1 C23_1 -146.9(8) . . . . ?
O9_1 S4_1 C6_1 C1_1 -171.8(9) . . . . ?
O9_1 S4_1 C6_1 C5_1 11.3(9) . . . . ?
O9_1 S4_1 C24_1 C19_1 157.8(9) . . . . ?
O9_1 S4_1 C24_1 C23_1 -18.7(10) . . . . ?
O10_1 C1_1 C2_1 S1_1 -2.3(12) . . . . ?
O10_1 C1_1 C2_1 C3_1 173.6(12) . . . . ?
O10_1 C1_1 C6_1 S4_1 9.4(12) . . . . ?
O10_1 C1_1 C6_1 C5_1 -173.9(11) . . . . ?
O11_1 C7_1 C8_1 S2_1 -5.6(12) . . . . ?
O11_1 C7_1 C8_1 C9_1 176.7(12) . . . . ?
O11_1 C7_1 C12_1 S1_1 2.1(12) . . . . ?
O11_1 C7_1 C12_1 C11_1 -176.6(13) . . . . ?
O12_1 C13_1 C14_1 S2_1 1.9(13) . . . . ?
O12_1 C13_1 C14_1 C15_1 -175.7(13) . . . . ?
O12_1 C13_1 C18_1 S3_1 -4.2(12) . . . . ?
O12_1 C13_1 C18_1 C17_1 175.8(12) . . . . ?
O13_1 C19_1 C20_1 S3_1 0.1(13) . . . . ?
O13_1 C19_1 C20_1 C21_1 179.7(13) . . . . ?
O13_1 C19_1 C24_1 S4_1 4.1(13) . . . . ?
O13_1 C19_1 C24_1 C23_1 -179.7(13) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 S1_1 C12_1 C7_1 81.2(10) . . . . ?
C2_1 S1_1 C12_1 C11_1 -100.0(9) . . . . ?
C2_1 C1_1 C6_1 S4_1 -176.7(10) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C25_1 -177.6(12) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C3_1 C4_1 C25_1 C26_1 -2.1(18) . . . . ?
C3_1 C4_1 C25_1 C27_1 116.7(13) . . . . ?
C3_1 C4_1 C25_1 C28_1 -123.6(13) . . . . ?
C4_1 C5_1 C6_1 S4_1 177.2(8) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C5_1 C4_1 C25_1 C26_1 -179.5(12) . . . . ?
C5_1 C4_1 C25_1 C27_1 -60.8(16) . . . . ?
C5_1 C4_1 C25_1 C28_1 58.9(17) . . . . ?
C6_1 S4_1 C24_1 C19_1 -85.7(10) . . . . ?
C6_1 S4_1 C24_1 C23_1 97.8(9) . . . . ?
C6_1 C1_1 C2_1 S1_1 -175.9(10) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
C7_1 C8_1 C9_1 C10_1 0.0 . . . . ?
C8_1 S2_1 C14_1 C13_1 80.8(10) . . . . ?
C8_1 S2_1 C14_1 C15_1 -101.5(8) . . . . ?
C8_1 C7_1 C12_1 S1_1 178.7(11) . . . . ?
C8_1 C7_1 C12_1 C11_1 0.0 . . . . ?
C8_1 C9_1 C10_1 C11_1 0.0 . . . . ?
C8_1 C9_1 C10_1 C29_1 -173.0(12) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.0 . . . . ?
C9_1 C10_1 C29_1 C30_1 78.4(14) . . . . ?
C9_1 C10_1 C29_1 C31_1 -163.2(10) . . . . ?
C9_1 C10_1 C29_1 C32_1 -41.7(16) . . . . ?
C10_1 C11_1 C12_1 S1_1 -178.9(9) . . . . ?
C10_1 C11_1 C12_1 C7_1 0.0 . . . . ?
C11_1 C10_1 C29_1 C30_1 -94.5(14) . . . . ?
C11_1 C10_1 C29_1 C31_1 23.9(17) . . . . ?
C11_1 C10_1 C29_1 C32_1 145.4(11) . . . . ?
C12_1 S1_1 C2_1 C1_1 -80.0(10) . . . . ?
C12_1 S1_1 C2_1 C3_1 103.8(8) . . . . ?
C12_1 C7_1 C8_1 S2_1 177.7(10) . . . . ?
C12_1 C7_1 C8_1 C9_1 0.0 . . . . ?
C13_1 C14_1 C15_1 C16_1 0.0 . . . . ?
C14_1 S2_1 C8_1 C7_1 -78.6(10) . . . . ?
C14_1 S2_1 C8_1 C9_1 99.2(9) . . . . ?
C14_1 C13_1 C18_1 S3_1 180.0(11) . . . . ?
C14_1 C13_1 C18_1 C17_1 0.0 . . . . ?
C14_1 C15_1 C16_1 C17_1 0.0 . . . . ?
C14_1 C15_1 C16_1 C33_1 176.1(13) . . . . ?
C15_1 C16_1 C17_1 C18_1 0.0 . . . . ?
C15_1 C16_1 C33_1 C34_1 2.1(18) . . . . ?
C15_1 C16_1 C33_1 C35_1 120.0(13) . . . . ?
C15_1 C16_1 C33_1 C36_1 -120.4(13) . . . . ?
C16_1 C17_1 C18_1 S3_1 180.0(9) . . . . ?
C16_1 C17_1 C18_1 C13_1 0.0 . . . . ?
C17_1 C16_1 C33_1 C34_1 178.2(11) . . . . ?
C17_1 C16_1 C33_1 C35_1 -64.0(15) . . . . ?
C17_1 C16_1 C33_1 C36_1 55.6(17) . . . . ?
C18_1 S3_1 C20_1 C19_1 84.3(10) . . . . ?
C18_1 S3_1 C20_1 C21_1 -95.3(8) . . . . ?
C18_1 C13_1 C14_1 S2_1 177.5(11) . . . . ?
C18_1 C13_1 C14_1 C15_1 0.0 . . . . ?
C19_1 C20_1 C21_1 C22_1 0.0 . . . . ?
C20_1 S3_1 C18_1 C13_1 -77.3(10) . . . . ?
C20_1 S3_1 C18_1 C17_1 102.7(8) . . . . ?
C20_1 C19_1 C24_1 S4_1 -176.3(10) . . . . ?
C20_1 C19_1 C24_1 C23_1 0.0 . . . . ?
C20_1 C21_1 C22_1 C23_1 0.0 . . . . ?
C20_1 C21_1 C22_1 C37_1 172.8(13) . . . . ?
C21_1 C22_1 C23_1 C24_1 0.0 . . . . ?
C21_1 C22_1 C37_1 C38_1 136.8(12) . . . . ?
C21_1 C22_1 C37_1 C39_1 -104.6(13) . . . . ?
C21_1 C22_1 C37_1 C40_1 14.0(18) . . . . ?
C22_1 C23_1 C24_1 S4_1 176.8(9) . . . . ?
C22_1 C23_1 C24_1 C19_1 0.0 . . . . ?
C23_1 C22_1 C37_1 C38_1 -50.3(16) . . . . ?
C23_1 C22_1 C37_1 C39_1 68.3(15) . . . . ?
C23_1 C22_1 C37_1 C40_1 -173.2(11) . . . . ?
C24_1 S4_1 C6_1 C1_1 73.2(10) . . . . ?
C24_1 S4_1 C6_1 C5_1 -103.7(8) . . . . ?
C24_1 C19_1 C20_1 S3_1 -179.6(11) . . . . ?
C24_1 C19_1 C20_1 C21_1 0.0 . . . . ?
C25_1 C4_1 C5_1 C6_1 177.4(13) . . . . ?
C29_1 C10_1 C11_1 C12_1 172.7(13) . . . . ?
C33_1 C16_1 C17_1 C18_1 -176.1(13) . . . . ?
C37_1 C22_1 C23_1 C24_1 -172.9(13) . . . . ?
O14_1 C41_1 O15_1 Fe2_1 3(3) . . . . ?
O14_1 C41_1 C42_1 C43_1 -2(3) . . . . ?
O14_1 C41_1 C42_1 C47_1 179.2(17) . . . . ?
C41_1 C42_1 C43_1 C44_1 -179.2(14) . . . . ?
C41_1 C42_1 C47_1 C46_1 179.2(15) . . . . ?
O15_1 C41_1 C42_1 C43_1 179.2(12) . . . . ?
O15_1 C41_1 C42_1 C47_1 0(2) . . . . ?
C42_1 C41_1 O15_1 Fe2_1 -177.5(10) . . . . ?
C42_1 C43_1 C44_1 C45_1 0.0 . . . . ?
C43_1 C42_1 C47_1 C46_1 0.0 . . . . ?
C43_1 C44_1 C45_1 C46_1 0.0 . . . . ?
C43_1 C44_1 C45_1 C48_1 -176.2(14) . . . . ?
C44_1 C45_1 C46_1 C47_1 0.0 . . . . ?
C44_1 C45_1 C48_1 O16_1 177.0(14) . . . . ?
C44_1 C45_1 C48_1 O17_1 -2(2) . . . . ?
C45_1 C46_1 C47_1 C42_1 0.0 . . . . ?
C45_1 C48_1 O16_1 Fe2_6 179.7(10) . . . . ?
C45_1 C48_1 O17_1 Fe3_6 -178.5(10) . . . . ?
C46_1 C45_1 C48_1 O16_1 1(2) . . . . ?
C46_1 C45_1 C48_1 O17_1 -178.7(13) . . . . ?
C47_1 C42_1 C43_1 C44_1 0.0 . . . . ?
C48_1 C45_1 C46_1 C47_1 176.4(14) . . . . ?
O16_1 C48_1 O17_1 Fe3_6 2(3) . . . . ?
O17_1 C48_1 O16_1 Fe2_6 -1(3) . . . . ?
O18_1 C49_1 O19_1 Fe3_1 -3(3) . . . . ?
O18_1 C49_1 C50_1 C51_1 3(2) . . . . ?
O18_1 C49_1 C50_1 C55_1 179.9(15) . . . . ?
C49_1 C50_1 C51_1 C52_1 176.8(14) . . . . ?
C49_1 C50_1 C55_1 C54_1 -176.6(15) . . . . ?
O19_1 C49_1 C50_1 C51_1 -173.3(13) . . . . ?
O19_1 C49_1 C50_1 C55_1 3(2) . . . . ?
C50_1 C49_1 O19_1 Fe3_1 173.1(10) . . . . ?
C50_1 C51_1 C52_1 C53_1 0.0 . . . . ?
C51_1 C50_1 C55_1 C54_1 0.0 . . . . ?
C51_1 C52_1 C53_1 C54_1 0.0 . . . . ?
C51_1 C52_1 C53_1 C56_1 -179.8(14) . . . . ?
C52_1 C53_1 C54_1 C55_1 0.0 . . . . ?
C52_1 C53_1 C56_1 O20_1 0(3) . . . . ?
C52_1 C53_1 C56_1 O21_1 179.2(13) . . . . ?
C53_1 C54_1 C55_1 C50_1 0.0 . . . . ?
C53_1 C56_1 O20_1 Fe1_4 168.4(12) . . . . ?
C53_1 C56_1 O21_1 Fe2_4 -166.5(11) . . . . ?
C54_1 C53_1 C56_1 O20_1 179.9(16) . . . . ?
C54_1 C53_1 C56_1 O21_1 -1(2) . . . . ?
C55_1 C50_1 C51_1 C52_1 0.0 . . . . ?
C56_1 C53_1 C54_1 C55_1 179.8(15) . . . . ?
O20_1 C56_1 O21_1 Fe2_4 13(3) . . . . ?
O21_1 C56_1 O20_1 Fe1_4 -11(3) . . . . ?
Fe1_2 O2_2 S1_2 O3_2 -179.5(8) . . . . ?
Fe1_2 O2_2 S1_2 C2_2 -55.5(10) . . . . ?
Fe1_2 O2_2 S1_2 C12_2 59.7(10) . . . . ?
Fe1_2 O10_2 C1_2 C2_2 -6.1(17) . . . . ?
Fe1_2 O10_2 C1_2 C6_2 172.9(8) . . . . ?
Fe1_2 O11_2 C7_2 C8_2 -161.9(8) . . . . ?
Fe1_2 O11_2 C7_2 C12_2 14.6(16) . . . . ?
Fe1_2 O14_2 C41_2 O15_2 -3(3) . . . . ?
Fe1_2 O14_2 C41_2 C42_2 170.7(9) . . . . ?
Fe2_2 O4_2 S2_2 O5_2 178.9(8) . . . . ?
Fe2_2 O4_2 S2_2 C8_2 -56.4(10) . . . . ?
Fe2_2 O4_2 S2_2 C14_2 60.5(10) . . . . ?
Fe2_2 O11_2 C7_2 C8_2 -11.2(17) . . . . ?
Fe2_2 O11_2 C7_2 C12_2 165.3(8) . . . . ?
Fe2_2 O12_2 C13_2 C14_2 6.1(17) . . . . ?
Fe2_2 O12_2 C13_2 C18_2 -172.7(8) . . . . ?
Fe3_2 O6_2 S3_2 O7_2 178.9(8) . . . . ?
Fe3_2 O6_2 S3_2 C18_2 -57.8(10) . . . . ?
Fe3_2 O6_2 S3_2 C20_2 60.6(10) . . . . ?
Fe3_2 O12_2 C13_2 C14_2 169.8(8) . . . . ?
Fe3_2 O12_2 C13_2 C18_2 -9.0(17) . . . . ?
Fe3_2 O13_2 C19_2 C20_2 11.5(17) . . . . ?
Fe3_2 O13_2 C19_2 C24_2 -160.9(9) . . . . ?
Fe4_2 O8_2 S4_2 O9_2 178.6(8) . . . . ?
Fe4_2 O8_2 S4_2 C6_2 55.1(11) . . . . ?
Fe4_2 O8_2 S4_2 C24_2 -60.8(10) . . . . ?
Fe4_2 O10_2 C1_2 C2_2 -176.9(8) . . . . ?
Fe4_2 O10_2 C1_2 C6_2 2.1(17) . . . . ?
Fe4_2 O13_2 C19_2 C20_2 161.3(8) . . . . ?
Fe4_2 O13_2 C19_2 C24_2 -11.0(17) . . . . ?
Fe4_2 O18_2 C49_2 O19_2 -6(4) . . . . ?
Fe4_2 O18_2 C49_2 C50_2 -177.4(10) . . . . ?
O2_2 S1_2 C2_2 C1_2 27.6(11) . . . . ?
O2_2 S1_2 C2_2 C3_2 -148.0(8) . . . . ?
O2_2 S1_2 C12_2 C7_2 -40.1(11) . . . . ?
O2_2 S1_2 C12_2 C11_2 139.1(8) . . . . ?
S1_2 C2_2 C3_2 C4_2 175.9(9) . . . . ?
O3_2 S1_2 C2_2 C1_2 156.8(9) . . . . ?
O3_2 S1_2 C2_2 C3_2 -18.9(10) . . . . ?
O3_2 S1_2 C12_2 C7_2 -167.2(9) . . . . ?
O3_2 S1_2 C12_2 C11_2 12.1(10) . . . . ?
O4_2 S2_2 C8_2 C7_2 43.3(11) . . . . ?
O4_2 S2_2 C8_2 C9_2 -140.6(8) . . . . ?
O4_2 S2_2 C14_2 C13_2 -33.5(11) . . . . ?
O4_2 S2_2 C14_2 C15_2 144.5(8) . . . . ?
S2_2 C8_2 C9_2 C10_2 -176.4(9) . . . . ?
S2_2 C14_2 C15_2 C16_2 -178.1(9) . . . . ?
O5_2 S2_2 C8_2 C7_2 170.0(9) . . . . ?
O5_2 S2_2 C8_2 C9_2 -13.9(10) . . . . ?
O5_2 S2_2 C14_2 C13_2 -155.9(9) . . . . ?
O5_2 S2_2 C14_2 C15_2 22.0(9) . . . . ?
O6_2 S3_2 C18_2 C13_2 34.5(11) . . . . ?
O6_2 S3_2 C18_2 C17_2 -143.6(8) . . . . ?
O6_2 S3_2 C20_2 C19_2 -47.5(12) . . . . ?
O6_2 S3_2 C20_2 C21_2 134.1(8) . . . . ?
S3_2 C20_2 C21_2 C22_2 178.6(10) . . . . ?
O7_2 S3_2 C18_2 C13_2 161.2(9) . . . . ?
O7_2 S3_2 C18_2 C17_2 -16.9(10) . . . . ?
O7_2 S3_2 C20_2 C19_2 -171.9(10) . . . . ?
O7_2 S3_2 C20_2 C21_2 9.7(10) . . . . ?
O8_2 S4_2 C6_2 C1_2 -30.7(12) . . . . ?
O8_2 S4_2 C6_2 C5_2 148.3(8) . . . . ?
O8_2 S4_2 C24_2 C19_2 44.4(11) . . . . ?
O8_2 S4_2 C24_2 C23_2 -134.6(9) . . . . ?
O9_2 S4_2 C6_2 C1_2 -155.4(9) . . . . ?
O9_2 S4_2 C6_2 C5_2 23.7(10) . . . . ?
O9_2 S4_2 C24_2 C19_2 166.4(9) . . . . ?
O9_2 S4_2 C24_2 C23_2 -12.5(10) . . . . ?
O10_2 C1_2 C2_2 S1_2 3.6(13) . . . . ?
O10_2 C1_2 C2_2 C3_2 179.0(13) . . . . ?
O10_2 C1_2 C6_2 S4_2 0.0(13) . . . . ?
O10_2 C1_2 C6_2 C5_2 -179.0(13) . . . . ?
O11_2 C7_2 C8_2 S2_2 -7.6(12) . . . . ?
O11_2 C7_2 C8_2 C9_2 176.5(13) . . . . ?
O11_2 C7_2 C12_2 S1_2 2.7(12) . . . . ?
O11_2 C7_2 C12_2 C11_2 -176.5(13) . . . . ?
O12_2 C13_2 C14_2 S2_2 -0.9(13) . . . . ?
O12_2 C13_2 C14_2 C15_2 -178.7(13) . . . . ?
O12_2 C13_2 C18_2 S3_2 0.9(13) . . . . ?
O12_2 C13_2 C18_2 C17_2 178.8(13) . . . . ?
O13_2 C19_2 C20_2 S3_2 9.3(13) . . . . ?
O13_2 C19_2 C20_2 C21_2 -172.4(13) . . . . ?
O13_2 C19_2 C24_2 S4_2 -6.6(13) . . . . ?
O13_2 C19_2 C24_2 C23_2 172.3(13) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 S1_2 C12_2 C7_2 77.0(10) . . . . ?
C2_2 S1_2 C12_2 C11_2 -103.8(8) . . . . ?
C2_2 C1_2 C6_2 S4_2 179.0(11) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C25_2 -174.2(14) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C3_2 C4_2 C25_2 C26_2 64.4(18) . . . . ?
C3_2 C4_2 C25_2 C27_2 -54.8(17) . . . . ?
C3_2 C4_2 C25_2 C28_2 -174.1(12) . . . . ?
C4_2 C5_2 C6_2 S4_2 -179.1(10) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C5_2 C4_2 C25_2 C26_2 -109.9(15) . . . . ?
C5_2 C4_2 C25_2 C27_2 130.8(13) . . . . ?
C5_2 C4_2 C25_2 C28_2 11.5(18) . . . . ?
C6_2 S4_2 C24_2 C19_2 -77.0(10) . . . . ?
C6_2 S4_2 C24_2 C23_2 104.1(9) . . . . ?
C6_2 C1_2 C2_2 S1_2 -175.4(10) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C7_2 C8_2 C9_2 C10_2 0.0 . . . . ?
C8_2 S2_2 C14_2 C13_2 86.5(10) . . . . ?
C8_2 S2_2 C14_2 C15_2 -95.5(9) . . . . ?
C8_2 C7_2 C12_2 S1_2 179.2(11) . . . . ?
C8_2 C7_2 C12_2 C11_2 0.0 . . . . ?
C8_2 C9_2 C10_2 C11_2 0.0 . . . . ?
C8_2 C9_2 C10_2 C29_2 -176.0(13) . . . . ?
C9_2 C10_2 C11_2 C12_2 0.0 . . . . ?
C9_2 C10_2 C29_2 C30_2 46.8(16) . . . . ?
C9_2 C10_2 C29_2 C31_2 165.8(12) . . . . ?
C9_2 C10_2 C29_2 C32_2 -69.4(15) . . . . ?
C10_2 C11_2 C12_2 S1_2 -179.3(9) . . . . ?
C10_2 C11_2 C12_2 C7_2 0.0 . . . . ?
C11_2 C10_2 C29_2 C30_2 -129.1(12) . . . . ?
C11_2 C10_2 C29_2 C31_2 -10.2(19) . . . . ?
C11_2 C10_2 C29_2 C32_2 114.7(13) . . . . ?
C12_2 S1_2 C2_2 C1_2 -88.2(9) . . . . ?
C12_2 S1_2 C2_2 C3_2 96.2(8) . . . . ?
C12_2 C7_2 C8_2 S2_2 175.9(11) . . . . ?
C12_2 C7_2 C8_2 C9_2 0.0 . . . . ?
C13_2 C14_2 C15_2 C16_2 0.0 . . . . ?
C14_2 S2_2 C8_2 C7_2 -74.3(10) . . . . ?
C14_2 S2_2 C8_2 C9_2 101.8(9) . . . . ?
C14_2 C13_2 C18_2 S3_2 -177.9(11) . . . . ?
C14_2 C13_2 C18_2 C17_2 0.0 . . . . ?
C14_2 C15_2 C16_2 C17_2 0.0 . . . . ?
C14_2 C15_2 C16_2 C33_2 179.9(13) . . . . ?
C15_2 C16_2 C17_2 C18_2 0.0 . . . . ?
C15_2 C16_2 C33_2 C34_2 -58.2(15) . . . . ?
C15_2 C16_2 C33_2 C35_2 61.0(17) . . . . ?
C15_2 C16_2 C33_2 C36_2 -173.7(12) . . . . ?
C16_2 C17_2 C18_2 S3_2 178.3(9) . . . . ?
C16_2 C17_2 C18_2 C13_2 0.0 . . . . ?
C17_2 C16_2 C33_2 C34_2 121.7(13) . . . . ?
C17_2 C16_2 C33_2 C35_2 -119.2(14) . . . . ?
C17_2 C16_2 C33_2 C36_2 6.2(19) . . . . ?
C18_2 S3_2 C20_2 C19_2 70.0(11) . . . . ?
C18_2 S3_2 C20_2 C21_2 -108.4(9) . . . . ?
C18_2 C13_2 C14_2 S2_2 177.8(11) . . . . ?
C18_2 C13_2 C14_2 C15_2 0.0 . . . . ?
C19_2 C20_2 C21_2 C22_2 0.0 . . . . ?
C20_2 S3_2 C18_2 C13_2 -83.3(10) . . . . ?
C20_2 S3_2 C18_2 C17_2 98.6(9) . . . . ?
C20_2 C19_2 C24_2 S4_2 -178.9(11) . . . . ?
C20_2 C19_2 C24_2 C23_2 0.0 . . . . ?
C20_2 C21_2 C22_2 C23_2 0.0 . . . . ?
C20_2 C21_2 C22_2 C37_2 -170.9(15) . . . . ?
C21_2 C22_2 C23_2 C24_2 0.0 . . . . ?
C21_2 C22_2 C37_2 C38_2 -114.7(13) . . . . ?
C21_2 C22_2 C37_2 C39_2 129.9(15) . . . . ?
C21_2 C22_2 C37_2 C40_2 -1(2) . . . . ?
C22_2 C23_2 C24_2 S4_2 179.0(10) . . . . ?
C22_2 C23_2 C24_2 C19_2 0.0 . . . . ?
C23_2 C22_2 C37_2 C38_2 74.6(16) . . . . ?
C23_2 C22_2 C37_2 C39_2 -41(2) . . . . ?
C23_2 C22_2 C37_2 C40_2 -171.4(14) . . . . ?
C24_2 S4_2 C6_2 C1_2 88.1(10) . . . . ?
C24_2 S4_2 C6_2 C5_2 -92.9(9) . . . . ?
C24_2 C19_2 C20_2 S3_2 -178.3(12) . . . . ?
C24_2 C19_2 C20_2 C21_2 0.0 . . . . ?
C25_2 C4_2 C5_2 C6_2 174.5(13) . . . . ?
C29_2 C10_2 C11_2 C12_2 175.9(14) . . . . ?
C33_2 C16_2 C17_2 C18_2 -179.9(14) . . . . ?
C37_2 C22_2 C23_2 C24_2 170.3(16) . . . . ?
O14_2 C41_2 O15_2 Fe2_2 1(3) . . . . ?
O14_2 C41_2 C42_2 C43_2 3(2) . . . . ?
O14_2 C41_2 C42_2 C47_2 -176.0(12) . . . . ?
C41_2 C42_2 C43_2 C44_2 -179.3(14) . . . . ?
C41_2 C42_2 C47_2 C46_2 179.4(12) . . . . ?
O15_2 C41_2 C42_2 C43_2 177.6(16) . . . . ?
O15_2 C41_2 C42_2 C47_2 -2(2) . . . . ?
C42_2 C41_2 O15_2 Fe2_2 -172.6(10) . . . . ?
C42_2 C43_2 C44_2 C45_2 0.0 . . . . ?
C43_2 C42_2 C47_2 C46_2 0.0 . . . . ?
C43_2 C44_2 C45_2 C46_2 0.0 . . . . ?
C43_2 C44_2 C45_2 C48_2 172.5(14) . . . . ?
C44_2 C45_2 C46_2 C47_2 0.0 . . . . ?
C44_2 C45_2 C48_2 O16_2 2(3) . . . . ?
C44_2 C45_2 C48_2 O17_2 -179.7(13) . . . . ?
C45_2 C46_2 C47_2 C42_2 0.0 . . . . ?
C45_2 C48_2 O16_2 Fe3_1 173.3(11) . . . . ?
C45_2 C48_2 O17_2 Fe2_1 -177.2(10) . . . . ?
C46_2 C45_2 C48_2 O16_2 174.6(15) . . . . ?
C46_2 C45_2 C48_2 O17_2 -7(2) . . . . ?
C47_2 C42_2 C43_2 C44_2 0.0 . . . . ?
C48_2 C45_2 C46_2 C47_2 -172.0(15) . . . . ?
O16_2 C48_2 O17_2 Fe2_1 1(3) . . . . ?
O17_2 C48_2 O16_2 Fe3_1 -5(3) . . . . ?
O18_2 C49_2 O19_2 Fe3_2 -1(4) . . . . ?
O18_2 C49_2 C50_2 C51_2 -8(2) . . . . ?
O18_2 C49_2 C50_2 C55_2 172.6(14) . . . . ?
C49_2 C50_2 C51_2 C52_2 -179.8(14) . . . . ?
C49_2 C50_2 C55_2 C54_2 179.8(14) . . . . ?
O19_2 C49_2 C50_2 C51_2 179.7(15) . . . . ?
O19_2 C49_2 C50_2 C55_2 0(3) . . . . ?
C50_2 C49_2 O19_2 Fe3_2 169.7(10) . . . . ?
C50_2 C51_2 C52_2 C53_2 0.0 . . . . ?
C51_2 C50_2 C55_2 C54_2 0.0 . . . . ?
C51_2 C52_2 C53_2 C54_2 0.0 . . . . ?
C51_2 C52_2 C53_2 C56_2 179.0(15) . . . . ?
C52_2 C53_2 C54_2 C55_2 0.0 . . . . ?
C52_2 C53_2 C56_2 O20_2 6(2) . . . . ?
C52_2 C53_2 C56_2 O21_2 177.5(14) . . . . ?
C53_2 C54_2 C55_2 C50_2 0.0 . . . . ?
C53_2 C56_2 O20_2 Fe1_5 171.8(10) . . . . ?
C53_2 C56_2 O21_2 Fe2_5 -170.3(11) . . . . ?
C54_2 C53_2 C56_2 O20_2 -175.1(13) . . . . ?
C54_2 C53_2 C56_2 O21_2 -3(2) . . . . ?
C55_2 C50_2 C51_2 C52_2 0.0 . . . . ?
C56_2 C53_2 C54_2 C55_2 -179.1(14) . . . . ?
O20_2 C56_2 O21_2 Fe2_5 1(3) . . . . ?
O21_2 C56_2 O20_2 Fe1_5 0(3) . . . . ?
Fe1_3 O4_3 S2_3 O5_3 178.5(9) . . . . ?
Fe1_3 O4_3 S2_3 C12_3 -62.3(11) . . . . ?
Fe1_3 O4_3 S2_3 C14_3 60.2(12) . . . . ?
Fe1_3 O11_3 C7_3 C8_3 -178.3(8) . . . . ?
Fe1_3 O11_3 C7_3 C12_3 -3.5(18) . . . . ?
Fe1_3 O12_3 C13_3 C14_3 16.8(17) . . . . ?
Fe1_3 O12_3 C13_3 C18_3 -159.6(8) . . . . ?
Fe1_3 O14_3 C41_3 O15_3 0(3) . . . . ?
Fe1_3 O14_3 C41_3 C42_3 179.8(11) . . . . ?
Fe2_3 O2_3 S1_3 O3_3 178.8(9) . . . . ?
Fe2_3 O2_3 S1_3 C6_3 -60.9(11) . . . . ?
Fe2_3 O2_3 S1_3 C8_3 51.3(11) . . . . ?
Fe2_3 O10_3 C1_3 C2_3 169.4(9) . . . . ?
Fe2_3 O10_3 C1_3 C6_3 -8.2(19) . . . . ?
Fe2_3 O11_3 C7_3 C8_3 5.3(17) . . . . ?
Fe2_3 O11_3 C7_3 C12_3 -179.8(8) . . . . ?
Fe3_3 O8_3 S4_3 O9_3 -179.1(8) . . . . ?
Fe3_3 O8_3 S4_3 C2_3 58.5(11) . . . . ?
Fe3_3 O8_3 S4_3 C24_3 -54.8(11) . . . . ?
Fe3_3 O10_3 C1_3 C2_3 12.0(19) . . . . ?
Fe3_3 O10_3 C1_3 C6_3 -165.6(9) . . . . ?
Fe3_3 O13_3 C19_3 C20_3 175.0(8) . . . . ?
Fe3_3 O13_3 C19_3 C24_3 -1.2(17) . . . . ?
Fe4_3 O6_3 S3_3 O7_3 -179.5(8) . . . . ?
Fe4_3 O6_3 S3_3 C18_3 -55.3(11) . . . . ?
Fe4_3 O6_3 S3_3 C20_3 61.3(10) . . . . ?
Fe4_3 O12_3 C13_3 C14_3 156.2(9) . . . . ?
Fe4_3 O12_3 C13_3 C18_3 -20.2(16) . . . . ?
Fe4_3 O13_3 C19_3 C20_3 2.3(18) . . . . ?
Fe4_3 O13_3 C19_3 C24_3 -173.9(8) . . . . ?
Fe4_3 O18_3 C49_3 O19_3 -1(3) . . . . ?
Fe4_3 O18_3 C49_3 C50_3 177.8(9) . . . . ?
O2_3 S1_3 C6_3 C1_3 43.2(12) . . . . ?
O2_3 S1_3 C6_3 C5_3 -142.2(9) . . . . ?
O2_3 S1_3 C8_3 C7_3 -19.4(12) . . . . ?
O2_3 S1_3 C8_3 C9_3 156.1(8) . . . . ?
S1_3 C8_3 C9_3 C10_3 -176.0(9) . . . . ?
O3_3 S1_3 C6_3 C1_3 167.7(10) . . . . ?
O3_3 S1_3 C6_3 C5_3 -17.6(11) . . . . ?
O3_3 S1_3 C8_3 C7_3 -148.6(9) . . . . ?
O3_3 S1_3 C8_3 C9_3 26.9(10) . . . . ?
O4_3 S2_3 C12_3 C7_3 29.9(12) . . . . ?
O4_3 S2_3 C12_3 C11_3 -150.5(9) . . . . ?
O4_3 S2_3 C14_3 C13_3 -53.7(12) . . . . ?
O4_3 S2_3 C14_3 C15_3 134.3(9) . . . . ?
S2_3 C14_3 C15_3 C16_3 172.4(10) . . . . ?
O5_3 S2_3 C12_3 C7_3 153.6(9) . . . . ?
O5_3 S2_3 C12_3 C11_3 -26.8(10) . . . . ?
O5_3 S2_3 C14_3 C13_3 -177.1(9) . . . . ?
O5_3 S2_3 C14_3 C15_3 10.9(10) . . . . ?
O6_3 S3_3 C18_3 C13_3 43.5(12) . . . . ?
O6_3 S3_3 C18_3 C17_3 -136.2(8) . . . . ?
O6_3 S3_3 C20_3 C19_3 -30.6(11) . . . . ?
O6_3 S3_3 C20_3 C21_3 143.6(8) . . . . ?
S3_3 C20_3 C21_3 C22_3 -174.5(10) . . . . ?
O7_3 S3_3 C18_3 C13_3 170.9(9) . . . . ?
O7_3 S3_3 C18_3 C17_3 -8.8(10) . . . . ?
O7_3 S3_3 C20_3 C19_3 -155.1(9) . . . . ?
O7_3 S3_3 C20_3 C21_3 19.1(10) . . . . ?
O8_3 S4_3 C2_3 C1_3 -34.1(12) . . . . ?
O8_3 S4_3 C2_3 C3_3 143.9(9) . . . . ?
O8_3 S4_3 C24_3 C19_3 30.2(12) . . . . ?
O8_3 S4_3 C24_3 C23_3 -148.9(8) . . . . ?
S4_3 C2_3 C3_3 C4_3 -178.2(11) . . . . ?
O9_3 S4_3 C2_3 C1_3 -161.5(10) . . . . ?
O9_3 S4_3 C2_3 C3_3 16.5(10) . . . . ?
O9_3 S4_3 C24_3 C19_3 158.9(9) . . . . ?
O9_3 S4_3 C24_3 C23_3 -20.2(10) . . . . ?
O10_3 C1_3 C2_3 S4_3 0.2(14) . . . . ?
O10_3 C1_3 C2_3 C3_3 -177.7(14) . . . . ?
O10_3 C1_3 C6_3 S1_3 -8.0(14) . . . . ?
O10_3 C1_3 C6_3 C5_3 177.6(15) . . . . ?
O11_3 C7_3 C8_3 S1_3 -9.9(13) . . . . ?
O11_3 C7_3 C8_3 C9_3 174.9(13) . . . . ?
O11_3 C7_3 C12_3 S2_3 4.8(13) . . . . ?
O11_3 C7_3 C12_3 C11_3 -174.8(13) . . . . ?
O12_3 C13_3 C14_3 S2_3 12.1(13) . . . . ?
O12_3 C13_3 C14_3 C15_3 -176.3(14) . . . . ?
O12_3 C13_3 C18_3 S3_3 -3.3(13) . . . . ?
O12_3 C13_3 C18_3 C17_3 176.4(13) . . . . ?
O13_3 C19_3 C20_3 S3_3 -2.2(13) . . . . ?
O13_3 C19_3 C20_3 C21_3 -176.2(13) . . . . ?
O13_3 C19_3 C24_3 S4_3 -2.7(13) . . . . ?
O13_3 C19_3 C24_3 C23_3 176.3(13) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C2_3 S4_3 C24_3 C19_3 -84.1(10) . . . . ?
C2_3 S4_3 C24_3 C23_3 96.8(8) . . . . ?
C2_3 C1_3 C6_3 S1_3 174.4(12) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C25_3 179.8(16) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C3_3 C4_3 C25_3 C26_3 -120.0(15) . . . . ?
C3_3 C4_3 C25_3 C27_3 -2(2) . . . . ?
C3_3 C4_3 C25_3 C28_3 118.8(15) . . . . ?
C4_3 C5_3 C6_3 S1_3 -174.9(11) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0 . . . . ?
C5_3 C4_3 C25_3 C26_3 59.9(17) . . . . ?
C5_3 C4_3 C25_3 C27_3 178.3(12) . . . . ?
C5_3 C4_3 C25_3 C28_3 -61.3(16) . . . . ?
C6_3 S1_3 C8_3 C7_3 97.8(10) . . . . ?
C6_3 S1_3 C8_3 C9_3 -86.6(8) . . . . ?
C6_3 C1_3 C2_3 S4_3 177.8(13) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.0 . . . . ?
C7_3 C8_3 C9_3 C10_3 0.0 . . . . ?
C8_3 S1_3 C6_3 C1_3 -75.8(11) . . . . ?
C8_3 S1_3 C6_3 C5_3 98.9(9) . . . . ?
C8_3 C7_3 C12_3 S2_3 179.6(10) . . . . ?
C8_3 C7_3 C12_3 C11_3 0.0 . . . . ?
C8_3 C9_3 C10_3 C11_3 0.0 . . . . ?
C8_3 C9_3 C10_3 C29_3 -171.8(13) . . . . ?
C9_3 C10_3 C11_3 C12_3 0.0 . . . . ?
C9_3 C10_3 C29_3 C30_3 174.0(11) . . . . ?
C9_3 C10_3 C29_3 C31_3 49.5(17) . . . . ?
C9_3 C10_3 C29_3 C32_3 -67.6(14) . . . . ?
C10_3 C11_3 C12_3 S2_3 -179.6(9) . . . . ?
C10_3 C11_3 C12_3 C7_3 0.0 . . . . ?
C11_3 C10_3 C29_3 C30_3 2.3(17) . . . . ?
C11_3 C10_3 C29_3 C31_3 -122.2(13) . . . . ?
C11_3 C10_3 C29_3 C32_3 120.6(12) . . . . ?
C12_3 S2_3 C14_3 C13_3 66.8(12) . . . . ?
C12_3 S2_3 C14_3 C15_3 -105.2(10) . . . . ?
C12_3 C7_3 C8_3 S1_3 175.2(11) . . . . ?
C12_3 C7_3 C8_3 C9_3 0.0 . . . . ?
C13_3 C14_3 C15_3 C16_3 0.0 . . . . ?
C14_3 S2_3 C12_3 C7_3 -91.0(11) . . . . ?
C14_3 S2_3 C12_3 C11_3 88.6(10) . . . . ?
C14_3 C13_3 C18_3 S3_3 -179.7(11) . . . . ?
C14_3 C13_3 C18_3 C17_3 0.0 . . . . ?
C14_3 C15_3 C16_3 C17_3 0.0 . . . . ?
C14_3 C15_3 C16_3 C33_3 160.4(16) . . . . ?
C15_3 C16_3 C17_3 C18_3 0.0 . . . . ?
C15_3 C16_3 C33_3 C34_3 123.6(13) . . . . ?
C15_3 C16_3 C33_3 C35_3 3(2) . . . . ?
C15_3 C16_3 C33_3 C36_3 -121.4(16) . . . . ?
C16_3 C17_3 C18_3 S3_3 179.7(10) . . . . ?
C16_3 C17_3 C18_3 C13_3 0.0 . . . . ?
C17_3 C16_3 C33_3 C34_3 -75.0(15) . . . . ?
C17_3 C16_3 C33_3 C35_3 164.7(13) . . . . ?
C17_3 C16_3 C33_3 C36_3 40.0(19) . . . . ?
C18_3 S3_3 C20_3 C19_3 89.3(11) . . . . ?
C18_3 S3_3 C20_3 C21_3 -96.5(10) . . . . ?
C18_3 C13_3 C14_3 S2_3 -171.6(11) . . . . ?
C18_3 C13_3 C14_3 C15_3 0.0 . . . . ?
C19_3 C20_3 C21_3 C22_3 0.0 . . . . ?
C20_3 S3_3 C18_3 C13_3 -75.6(10) . . . . ?
C20_3 S3_3 C18_3 C17_3 104.7(9) . . . . ?
C20_3 C19_3 C24_3 S4_3 -179.0(12) . . . . ?
C20_3 C19_3 C24_3 C23_3 0.0 . . . . ?
C20_3 C21_3 C22_3 C23_3 0.0 . . . . ?
C20_3 C21_3 C22_3 C37_3 175.4(13) . . . . ?
C21_3 C22_3 C23_3 C24_3 0.0 . . . . ?
C21_3 C22_3 C37_3 C38_3 59.5(15) . . . . ?
C21_3 C22_3 C37_3 C39_3 -61.5(16) . . . . ?
C21_3 C22_3 C37_3 C40_3 177.5(11) . . . . ?
C22_3 C23_3 C24_3 S4_3 179.2(10) . . . . ?
C22_3 C23_3 C24_3 C19_3 0.0 . . . . ?
C23_3 C22_3 C37_3 C38_3 -125.2(13) . . . . ?
C23_3 C22_3 C37_3 C39_3 113.8(14) . . . . ?
C23_3 C22_3 C37_3 C40_3 -7.2(18) . . . . ?
C24_3 S4_3 C2_3 C1_3 81.1(11) . . . . ?
C24_3 S4_3 C2_3 C3_3 -101.0(9) . . . . ?
C24_3 C19_3 C20_3 S3_3 174.0(11) . . . . ?
C24_3 C19_3 C20_3 C21_3 0.0 . . . . ?
C25_3 C4_3 C5_3 C6_3 -179.9(14) . . . . ?
C29_3 C10_3 C11_3 C12_3 171.6(13) . . . . ?
C33_3 C16_3 C17_3 C18_3 -162.0(14) . . . . ?
C37_3 C22_3 C23_3 C24_3 -175.2(14) . . . . ?
O14_3 C41_3 O15_3 Fe2_3 -1(3) . . . . ?
O14_3 C41_3 C42_3 C43_3 178.4(14) . . . . ?
O14_3 C41_3 C42_3 C47_3 1(2) . . . . ?
C41_3 C42_3 C43_3 C44_3 -177.3(15) . . . . ?
C41_3 C42_3 C47_3 C46_3 177.5(14) . . . . ?
O15_3 C41_3 C42_3 C43_3 -2(2) . . . . ?
O15_3 C41_3 C42_3 C47_3 -179.3(13) . . . . ?
C42_3 C41_3 O15_3 Fe2_3 179.3(10) . . . . ?
C42_3 C43_3 C44_3 C45_3 0.0 . . . . ?
C43_3 C42_3 C47_3 C46_3 0.0 . . . . ?
C43_3 C44_3 C45_3 C46_3 0.0 . . . . ?
C43_3 C44_3 C45_3 C48_3 174.9(14) . . . . ?
C44_3 C45_3 C46_3 C47_3 0.0 . . . . ?
C44_3 C45_3 C48_3 O16_3 2(2) . . . . ?
C44_3 C45_3 C48_3 O17_3 -178.0(16) . . . . ?
C45_3 C46_3 C47_3 C42_3 0.0 . . . . ?
C45_3 C48_3 O16_3 Fe1_1 -171.7(10) . . . . ?
C45_3 C48_3 O17_3 Fe4_1 172.3(11) . . . . ?
C46_3 C45_3 C48_3 O16_3 176.7(13) . . . . ?
C46_3 C45_3 C48_3 O17_3 -3(2) . . . . ?
C47_3 C42_3 C43_3 C44_3 0.0 . . . . ?
C48_3 C45_3 C46_3 C47_3 -175.1(13) . . . . ?
O16_3 C48_3 O17_3 Fe4_1 -7(3) . . . . ?
O17_3 C48_3 O16_3 Fe1_1 8(4) . . . . ?
O18_3 C49_3 O19_3 Fe3_3 4(3) . . . . ?
O18_3 C49_3 C50_3 C51_3 -178.0(14) . . . . ?
O18_3 C49_3 C50_3 C55_3 -2(2) . . . . ?
C49_3 C50_3 C51_3 C52_3 176.3(13) . . . . ?
C49_3 C50_3 C55_3 C54_3 -176.1(14) . . . . ?
O19_3 C49_3 C50_3 C51_3 1(2) . . . . ?
O19_3 C49_3 C50_3 C55_3 177.4(12) . . . . ?
C50_3 C49_3 O19_3 Fe3_3 -175.1(10) . . . . ?
C50_3 C51_3 C52_3 C53_3 0.0 . . . . ?
C51_3 C50_3 C55_3 C54_3 0.0 . . . . ?
C51_3 C52_3 C53_3 C54_3 0.0 . . . . ?
C51_3 C52_3 C53_3 C56_3 177.3(15) . . . . ?
C52_3 C53_3 C54_3 C55_3 0.0 . . . . ?
C52_3 C53_3 C56_3 O20_3 8(2) . . . . ?
C52_3 C53_3 C56_3 O21_3 179.9(18) . . . . ?
C53_3 C54_3 C55_3 C50_3 0.0 . . . . ?
C53_3 C56_3 O20_3 Fe3_5 172.6(10) . . . . ?
C53_3 C56_3 O21_3 Fe4_5 -170.5(12) . . . . ?
C54_3 C53_3 C56_3 O20_3 -174.8(14) . . . . ?
C54_3 C53_3 C56_3 O21_3 -3(3) . . . . ?
C55_3 C50_3 C51_3 C52_3 0.0 . . . . ?
C56_3 C53_3 C54_3 C55_3 -177.7(13) . . . . ?
O20_3 C56_3 O21_3 Fe4_5 2(4) . . . . ?
O21_3 C56_3 O20_3 Fe3_5 -1(3) . . . . ?
Fe1_4 O2_4 S1_4 O3_4 179.8(7) . . . . ?
Fe1_4 O2_4 S1_4 C2_4 -56.3(10) . . . . ?
Fe1_4 O2_4 S1_4 C12_4 57.6(10) . . . . ?
Fe1_4 O10_4 C1_4 C2_4 -12.9(15) . . . . ?
Fe1_4 O10_4 C1_4 C6_4 172.1(7) . . . . ?
Fe1_4 O11_4 C7_4 C8_4 -168.6(8) . . . . ?
Fe1_4 O11_4 C7_4 C12_4 10.1(17) . . . . ?
Fe2_4 O4_4 S2_4 O5_4 178.5(7) . . . . ?
Fe2_4 O4_4 S2_4 C8_4 -59.2(10) . . . . ?
Fe2_4 O4_4 S2_4 C18_4 57.4(10) . . . . ?
Fe2_4 O11_4 C7_4 C8_4 -9.4(17) . . . . ?
Fe2_4 O11_4 C7_4 C12_4 169.3(8) . . . . ?
Fe2_4 O12_4 C13_4 C14_4 -174.0(8) . . . . ?
Fe2_4 O12_4 C13_4 C18_4 5.4(17) . . . . ?
Fe3_4 O6_4 S3_4 O7_4 -174.8(7) . . . . ?
Fe3_4 O6_4 S3_4 C14_4 -53.5(9) . . . . ?
Fe3_4 O6_4 S3_4 C24_4 60.7(9) . . . . ?
Fe3_4 O12_4 C13_4 C14_4 -4.4(17) . . . . ?
Fe3_4 O12_4 C13_4 C18_4 175.0(8) . . . . ?
Fe3_4 O13_4 C19_4 C20_4 -167.5(7) . . . . ?
Fe3_4 O13_4 C19_4 C24_4 10.3(15) . . . . ?
Fe3_4 O14_4 C41_4 O15_4 -3(3) . . . . ?
Fe3_4 O14_4 C41_4 C42_4 179.7(9) . . . . ?
Fe4_4 O8_4 S4_4 O9_4 177.0(8) . . . . ?
Fe4_4 O8_4 S4_4 C6_4 53.9(10) . . . . ?
Fe4_4 O8_4 S4_4 C20_4 -61.1(10) . . . . ?
Fe4_4 O10_4 C1_4 C2_4 -170.8(7) . . . . ?
Fe4_4 O10_4 C1_4 C6_4 14.1(15) . . . . ?
Fe4_4 O13_4 C19_4 C20_4 -14.4(16) . . . . ?
Fe4_4 O13_4 C19_4 C24_4 163.3(8) . . . . ?
Fe4_4 O18_4 C49_4 O19_4 1(3) . . . . ?
Fe4_4 O18_4 C49_4 C50_4 174.1(11) . . . . ?
O2_4 S1_4 C2_4 C1_4 30.5(10) . . . . ?
O2_4 S1_4 C2_4 C3_4 -151.9(7) . . . . ?
O2_4 S1_4 C12_4 C7_4 -33.9(11) . . . . ?
O2_4 S1_4 C12_4 C11_4 146.4(8) . . . . ?
S1_4 C2_4 C3_4 C4_4 -177.8(8) . . . . ?
O3_4 S1_4 C2_4 C1_4 162.7(8) . . . . ?
O3_4 S1_4 C2_4 C3_4 -19.8(9) . . . . ?
O3_4 S1_4 C12_4 C7_4 -165.3(9) . . . . ?
O3_4 S1_4 C12_4 C11_4 15.0(10) . . . . ?
O4_4 S2_4 C8_4 C7_4 41.2(11) . . . . ?
O4_4 S2_4 C8_4 C9_4 -143.8(8) . . . . ?
O4_4 S2_4 C18_4 C13_4 -30.8(11) . . . . ?
O4_4 S2_4 C18_4 C17_4 147.8(8) . . . . ?
S2_4 C8_4 C9_4 C10_4 -175.5(9) . . . . ?
O5_4 S2_4 C8_4 C7_4 168.5(9) . . . . ?
O5_4 S2_4 C8_4 C9_4 -16.5(9) . . . . ?
O5_4 S2_4 C18_4 C13_4 -157.7(9) . . . . ?
O5_4 S2_4 C18_4 C17_4 20.9(10) . . . . ?
O6_4 S3_4 C14_4 C13_4 29.0(11) . . . . ?
O6_4 S3_4 C14_4 C15_4 -148.8(7) . . . . ?
O6_4 S3_4 C24_4 C19_4 -41.8(10) . . . . ?
O6_4 S3_4 C24_4 C23_4 141.1(7) . . . . ?
S3_4 C14_4 C15_4 C16_4 178.0(9) . . . . ?
O7_4 S3_4 C14_4 C13_4 155.6(9) . . . . ?
O7_4 S3_4 C14_4 C15_4 -22.1(9) . . . . ?
O7_4 S3_4 C24_4 C19_4 -170.3(8) . . . . ?
O7_4 S3_4 C24_4 C23_4 12.6(9) . . . . ?
O8_4 S4_4 C6_4 C1_4 -27.2(10) . . . . ?
O8_4 S4_4 C6_4 C5_4 151.4(7) . . . . ?
O8_4 S4_4 C20_4 C19_4 36.5(10) . . . . ?
O8_4 S4_4 C20_4 C21_4 -141.6(7) . . . . ?
S4_4 C20_4 C21_4 C22_4 178.3(8) . . . . ?
O9_4 S4_4 C6_4 C1_4 -154.6(8) . . . . ?
O9_4 S4_4 C6_4 C5_4 24.0(9) . . . . ?
O9_4 S4_4 C20_4 C19_4 162.1(8) . . . . ?
O9_4 S4_4 C20_4 C21_4 -16.0(9) . . . . ?
O10_4 C1_4 C2_4 S1_4 2.3(11) . . . . ?
O10_4 C1_4 C2_4 C3_4 -175.1(11) . . . . ?
O10_4 C1_4 C6_4 S4_4 -6.5(12) . . . . ?
O10_4 C1_4 C6_4 C5_4 174.9(12) . . . . ?
O11_4 C7_4 C8_4 S2_4 -6.6(12) . . . . ?
O11_4 C7_4 C8_4 C9_4 178.7(13) . . . . ?
O11_4 C7_4 C12_4 S1_4 1.7(13) . . . . ?
O11_4 C7_4 C12_4 C11_4 -178.7(13) . . . . ?
O12_4 C13_4 C14_4 S3_4 1.8(13) . . . . ?
O12_4 C13_4 C14_4 C15_4 179.4(13) . . . . ?
O12_4 C13_4 C18_4 S2_4 -0.9(13) . . . . ?
O12_4 C13_4 C18_4 C17_4 -179.4(13) . . . . ?
O13_4 C19_4 C20_4 S4_4 -0.2(11) . . . . ?
O13_4 C19_4 C20_4 C21_4 177.8(12) . . . . ?
O13_4 C19_4 C24_4 S3_4 5.3(12) . . . . ?
O13_4 C19_4 C24_4 C23_4 -177.8(12) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0 . . . . ?
C2_4 S1_4 C12_4 C7_4 80.0(10) . . . . ?
C2_4 S1_4 C12_4 C11_4 -99.7(9) . . . . ?
C2_4 C1_4 C6_4 S4_4 178.5(10) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.0 . . . . ?
C2_4 C3_4 C4_4 C5_4 0.0 . . . . ?
C2_4 C3_4 C4_4 C25_4 175.1(14) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.0 . . . . ?
C3_4 C4_4 C25_4 C26_4 -8.0(19) . . . . ?
C3_4 C4_4 C25_4 C27_4 -125.1(13) . . . . ?
C3_4 C4_4 C25_4 C28_4 116.4(14) . . . . ?
C4_4 C5_4 C6_4 S4_4 -178.7(9) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.0 . . . . ?
C5_4 C4_4 C25_4 C26_4 167.3(11) . . . . ?
C5_4 C4_4 C25_4 C27_4 50.3(16) . . . . ?
C5_4 C4_4 C25_4 C28_4 -68.2(16) . . . . ?
C6_4 S4_4 C20_4 C19_4 -81.4(9) . . . . ?
C6_4 S4_4 C20_4 C21_4 100.5(8) . . . . ?
C6_4 C1_4 C2_4 S1_4 177.4(10) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.0 . . . . ?
C7_4 C8_4 C9_4 C10_4 0.0 . . . . ?
C8_4 S2_4 C18_4 C13_4 86.4(10) . . . . ?
C8_4 S2_4 C18_4 C17_4 -95.0(8) . . . . ?
C8_4 C7_4 C12_4 S1_4 -179.7(11) . . . . ?
C8_4 C7_4 C12_4 C11_4 0.0 . . . . ?
C8_4 C9_4 C10_4 C11_4 0.0 . . . . ?
C8_4 C9_4 C10_4 C29_4 -170.1(17) . . . . ?
C9_4 C10_4 C11_4 C12_4 0.0 . . . . ?
C9_4 C10_4 C29_4 C30_4 -12(2) . . . . ?
C9_4 C10_4 C29_4 C31_4 104.0(16) . . . . ?
C9_4 C10_4 C29_4 C32_4 -138.6(14) . . . . ?
C10_4 C11_4 C12_4 S1_4 179.7(9) . . . . ?
C10_4 C11_4 C12_4 C7_4 0.0 . . . . ?
C11_4 C10_4 C29_4 C30_4 177.4(12) . . . . ?
C11_4 C10_4 C29_4 C31_4 -66.7(16) . . . . ?
C11_4 C10_4 C29_4 C32_4 50.7(19) . . . . ?
C12_4 S1_4 C2_4 C1_4 -83.8(9) . . . . ?
C12_4 S1_4 C2_4 C3_4 93.8(8) . . . . ?
C12_4 C7_4 C8_4 S2_4 174.6(11) . . . . ?
C12_4 C7_4 C8_4 C9_4 0.0 . . . . ?
C13_4 C14_4 C15_4 C16_4 0.0 . . . . ?
C14_4 S3_4 C24_4 C19_4 74.7(9) . . . . ?
C14_4 S3_4 C24_4 C23_4 -102.4(8) . . . . ?
C14_4 C13_4 C18_4 S2_4 178.5(11) . . . . ?
C14_4 C13_4 C18_4 C17_4 0.0 . . . . ?
C14_4 C15_4 C16_4 C17_4 0.0 . . . . ?
C14_4 C15_4 C16_4 C33_4 178.5(13) . . . . ?
C15_4 C16_4 C17_4 C18_4 0.0 . . . . ?
C15_4 C16_4 C33_4 C34_4 114.0(12) . . . . ?
C15_4 C16_4 C33_4 C35_4 -130.2(12) . . . . ?
C15_4 C16_4 C33_4 C36_4 -10.3(19) . . . . ?
C16_4 C17_4 C18_4 S2_4 -178.7(10) . . . . ?
C16_4 C17_4 C18_4 C13_4 0.0 . . . . ?
C17_4 C16_4 C33_4 C34_4 -67.6(16) . . . . ?
C17_4 C16_4 C33_4 C35_4 48.3(17) . . . . ?
C17_4 C16_4 C33_4 C36_4 168.1(12) . . . . ?
C18_4 S2_4 C8_4 C7_4 -76.7(10) . . . . ?
C18_4 S2_4 C8_4 C9_4 98.3(8) . . . . ?
C18_4 C13_4 C14_4 S3_4 -177.6(11) . . . . ?
C18_4 C13_4 C14_4 C15_4 0.0 . . . . ?
C19_4 C20_4 C21_4 C22_4 0.0 . . . . ?
C20_4 S4_4 C6_4 C1_4 87.9(9) . . . . ?
C20_4 S4_4 C6_4 C5_4 -93.5(8) . . . . ?
C20_4 C19_4 C24_4 S3_4 -176.9(10) . . . . ?
C20_4 C19_4 C24_4 C23_4 0.0 . . . . ?
C20_4 C21_4 C22_4 C23_4 0.0 . . . . ?
C20_4 C21_4 C22_4 C37_4 -177.9(14) . . . . ?
C21_4 C22_4 C23_4 C24_4 0.0 . . . . ?
C21_4 C22_4 C37_4 C38_4 95.4(14) . . . . ?
C21_4 C22_4 C37_4 C39_4 -21.1(18) . . . . ?
C21_4 C22_4 C37_4 C40_4 -144.1(12) . . . . ?
C22_4 C23_4 C24_4 S3_4 177.3(8) . . . . ?
C22_4 C23_4 C24_4 C19_4 0.0 . . . . ?
C23_4 C22_4 C37_4 C38_4 -82.6(14) . . . . ?
C23_4 C22_4 C37_4 C39_4 160.9(11) . . . . ?
C23_4 C22_4 C37_4 C40_4 38.0(17) . . . . ?
C24_4 S3_4 C14_4 C13_4 -88.0(10) . . . . ?
C24_4 S3_4 C14_4 C15_4 94.2(8) . . . . ?
C24_4 C19_4 C20_4 S4_4 -178.0(10) . . . . ?
C24_4 C19_4 C20_4 C21_4 0.0 . . . . ?
C25_4 C4_4 C5_4 C6_4 -175.6(12) . . . . ?
C29_4 C10_4 C11_4 C12_4 171.4(15) . . . . ?
C33_4 C16_4 C17_4 C18_4 -178.4(14) . . . . ?
C37_4 C22_4 C23_4 C24_4 178.0(13) . . . . ?
O14_4 C41_4 O15_4 Fe2_4 2(3) . . . . ?
O14_4 C41_4 C42_4 C43_4 1(2) . . . . ?
O14_4 C41_4 C42_4 C47_4 176.5(12) . . . . ?
C41_4 C42_4 C43_4 C44_4 175.1(14) . . . . ?
C41_4 C42_4 C47_4 C46_4 -175.4(13) . . . . ?
O15_4 C41_4 C42_4 C43_4 -176.4(16) . . . . ?
O15_4 C41_4 C42_4 C47_4 -1(3) . . . . ?
C42_4 C41_4 O15_4 Fe2_4 179.2(10) . . . . ?
C42_4 C43_4 C44_4 C45_4 0.0 . . . . ?
C43_4 C42_4 C47_4 C46_4 0.0 . . . . ?
C43_4 C44_4 C45_4 C46_4 0.0 . . . . ?
C43_4 C44_4 C45_4 C48_4 -177.2(13) . . . . ?
C44_4 C45_4 C46_4 C47_4 0.0 . . . . ?
C44_4 C45_4 C48_4 O16_4 1(2) . . . . ?
C44_4 C45_4 C48_4 O17_4 177.5(12) . . . . ?
C45_4 C46_4 C47_4 C42_4 0.0 . . . . ?
C45_4 C48_4 O16_4 Fe4_2 -179.1(10) . . . . ?
C45_4 C48_4 O17_4 Fe1_2 -174.0(10) . . . . ?
C46_4 C45_4 C48_4 O16_4 -175.7(14) . . . . ?
C46_4 C45_4 C48_4 O17_4 0(2) . . . . ?
C47_4 C42_4 C43_4 C44_4 0.0 . . . . ?
C48_4 C45_4 C46_4 C47_4 177.0(14) . . . . ?
O16_4 C48_4 O17_4 Fe1_2 2(3) . . . . ?
O17_4 C48_4 O16_4 Fe4_2 5(3) . . . . ?
O18_4 C49_4 O19_4 Fe1_4 3(3) . . . . ?
O18_4 C49_4 C50_4 C51_4 6(2) . . . . ?
O18_4 C49_4 C50_4 C55_4 -174.2(14) . . . . ?
C49_4 C50_4 C51_4 C52_4 -179.9(15) . . . . ?
C49_4 C50_4 C55_4 C54_4 179.9(15) . . . . ?
O19_4 C49_4 C50_4 C51_4 178.6(15) . . . . ?
O19_4 C49_4 C50_4 C55_4 -1(2) . . . . ?
C50_4 C49_4 O19_4 Fe1_4 -169.9(12) . . . . ?
C50_4 C51_4 C52_4 C53_4 0.0 . . . . ?
C51_4 C50_4 C55_4 C54_4 0.0 . . . . ?
C51_4 C52_4 C53_4 C54_4 0.0 . . . . ?
C51_4 C52_4 C53_4 C56_4 179.0(15) . . . . ?
C52_4 C53_4 C54_4 C55_4 0.0 . . . . ?
C52_4 C53_4 C56_4 O20_4 -5(2) . . . . ?
C52_4 C53_4 C56_4 O21_4 -178.9(16) . . . . ?
C53_4 C54_4 C55_4 C50_4 0.0 . . . . ?
C53_4 C56_4 O20_4 Fe4_3 -177.8(10) . . . . ?
C53_4 C56_4 O21_4 Fe1_3 171.2(11) . . . . ?
C54_4 C53_4 C56_4 O20_4 174.1(14) . . . . ?
C54_4 C53_4 C56_4 O21_4 0(3) . . . . ?
C55_4 C50_4 C51_4 C52_4 0.0 . . . . ?
C56_4 C53_4 C54_4 C55_4 -179.0(14) . . . . ?
O20_4 C56_4 O21_4 Fe1_3 -2(3) . . . . ?
O21_4 C56_4 O20_4 Fe4_3 -4(3) . . . . ?
Fe1_5 O2_5 S1_5 O3_5 -179.0(8) . . . . ?
Fe1_5 O2_5 S1_5 C2_5 -58.2(10) . . . . ?
Fe1_5 O2_5 S1_5 C12_5 60.6(10) . . . . ?
Fe1_5 O10_5 C1_5 C2_5 -6.2(16) . . . . ?
Fe1_5 O10_5 C1_5 C6_5 170.0(8) . . . . ?
Fe1_5 O11_5 C7_5 C8_5 -165.9(7) . . . . ?
Fe1_5 O11_5 C7_5 C12_5 10.4(15) . . . . ?
Fe2_5 O4_5 S2_5 O5_5 -179.1(7) . . . . ?
Fe2_5 O4_5 S2_5 C8_5 -64.0(10) . . . . ?
Fe2_5 O4_5 S2_5 C18_5 58.0(10) . . . . ?
Fe2_5 O11_5 C7_5 C8_5 -9.3(15) . . . . ?
Fe2_5 O11_5 C7_5 C12_5 167.0(8) . . . . ?
Fe2_5 O12_5 C13_5 C14_5 -172.0(8) . . . . ?
Fe2_5 O12_5 C13_5 C18_5 6.9(17) . . . . ?
Fe3_5 O6_5 S3_5 O7_5 178.7(8) . . . . ?
Fe3_5 O6_5 S3_5 C14_5 -59.0(10) . . . . ?
Fe3_5 O6_5 S3_5 C20_5 57.5(11) . . . . ?
Fe3_5 O12_5 C13_5 C14_5 -7.3(17) . . . . ?
Fe3_5 O12_5 C13_5 C18_5 171.6(8) . . . . ?
Fe3_5 O13_5 C19_5 C20_5 11.4(16) . . . . ?
Fe3_5 O13_5 C19_5 C24_5 -167.1(8) . . . . ?
Fe3_5 O18_5 C49_5 O19_5 -1(3) . . . . ?
Fe3_5 O18_5 C49_5 C50_5 -172.9(11) . . . . ?
Fe4_5 O8_5 S4_5 O9_5 -177.7(8) . . . . ?
Fe4_5 O8_5 S4_5 C6_5 59.7(10) . . . . ?
Fe4_5 O8_5 S4_5 C24_5 -60.1(10) . . . . ?
Fe4_5 O10_5 C1_5 C2_5 -170.9(7) . . . . ?
Fe4_5 O10_5 C1_5 C6_5 5.3(16) . . . . ?
Fe4_5 O13_5 C19_5 C20_5 166.7(8) . . . . ?
Fe4_5 O13_5 C19_5 C24_5 -11.8(16) . . . . ?
Fe4_5 O14_5 C41_5 O15_5 -6(3) . . . . ?
Fe4_5 O14_5 C41_5 C42_5 171.9(9) . . . . ?
O2_5 S1_5 C2_5 C1_5 35.6(10) . . . . ?
O2_5 S1_5 C2_5 C3_5 -143.9(8) . . . . ?
O2_5 S1_5 C12_5 C7_5 -38.2(10) . . . . ?
O2_5 S1_5 C12_5 C11_5 141.0(8) . . . . ?
S1_5 C2_5 C3_5 C4_5 179.6(9) . . . . ?
O3_5 S1_5 C2_5 C1_5 161.4(8) . . . . ?
O3_5 S1_5 C2_5 C3_5 -18.1(9) . . . . ?
O3_5 S1_5 C12_5 C7_5 -164.1(8) . . . . ?
O3_5 S1_5 C12_5 C11_5 15.1(9) . . . . ?
O4_5 S2_5 C8_5 C7_5 44.3(10) . . . . ?
O4_5 S2_5 C8_5 C9_5 -140.1(8) . . . . ?
O4_5 S2_5 C18_5 C13_5 -35.1(11) . . . . ?
O4_5 S2_5 C18_5 C17_5 146.1(8) . . . . ?
S2_5 C8_5 C9_5 C10_5 -175.9(9) . . . . ?
O5_5 S2_5 C8_5 C7_5 167.8(8) . . . . ?
O5_5 S2_5 C8_5 C9_5 -16.6(9) . . . . ?
O5_5 S2_5 C18_5 C13_5 -163.1(8) . . . . ?
O5_5 S2_5 C18_5 C17_5 18.1(10) . . . . ?
O6_5 S3_5 C14_5 C13_5 33.4(11) . . . . ?
O6_5 S3_5 C14_5 C15_5 -145.7(8) . . . . ?
O6_5 S3_5 C20_5 C19_5 -38.7(11) . . . . ?
O6_5 S3_5 C20_5 C21_5 143.2(8) . . . . ?
S3_5 C14_5 C15_5 C16_5 179.1(9) . . . . ?
S3_5 C20_5 C21_5 C22_5 178.2(9) . . . . ?
O7_5 S3_5 C14_5 C13_5 158.3(9) . . . . ?
O7_5 S3_5 C14_5 C15_5 -20.8(10) . . . . ?
O7_5 S3_5 C20_5 C19_5 -163.4(9) . . . . ?
O7_5 S3_5 C20_5 C21_5 18.6(10) . . . . ?
O8_5 S4_5 C6_5 C1_5 -39.4(11) . . . . ?
O8_5 S4_5 C6_5 C5_5 143.6(8) . . . . ?
O8_5 S4_5 C24_5 C19_5 36.7(11) . . . . ?
O8_5 S4_5 C24_5 C23_5 -142.9(8) . . . . ?
O9_5 S4_5 C6_5 C1_5 -167.2(9) . . . . ?
O9_5 S4_5 C6_5 C5_5 15.7(10) . . . . ?
O9_5 S4_5 C24_5 C19_5 162.5(9) . . . . ?
O9_5 S4_5 C24_5 C23_5 -17.1(10) . . . . ?
O10_5 C1_5 C2_5 S1_5 -3.3(12) . . . . ?
O10_5 C1_5 C2_5 C3_5 176.2(12) . . . . ?
O10_5 C1_5 C6_5 S4_5 7.0(12) . . . . ?
O10_5 C1_5 C6_5 C5_5 -176.1(12) . . . . ?
O11_5 C7_5 C8_5 S2_5 -8.1(11) . . . . ?
O11_5 C7_5 C8_5 C9_5 176.5(11) . . . . ?
O11_5 C7_5 C12_5 S1_5 2.9(12) . . . . ?
O11_5 C7_5 C12_5 C11_5 -176.3(11) . . . . ?
O12_5 C13_5 C14_5 S3_5 0.0(12) . . . . ?
O12_5 C13_5 C14_5 C15_5 179.0(13) . . . . ?
O12_5 C13_5 C18_5 S2_5 2.3(13) . . . . ?
O12_5 C13_5 C18_5 C17_5 -178.9(13) . . . . ?
O13_5 C19_5 C20_5 S3_5 3.6(12) . . . . ?
O13_5 C19_5 C20_5 C21_5 -178.5(12) . . . . ?
O13_5 C19_5 C24_5 S4_5 -1.2(12) . . . . ?
O13_5 C19_5 C24_5 C23_5 178.4(12) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.0 . . . . ?
C2_5 S1_5 C12_5 C7_5 79.5(10) . . . . ?
C2_5 S1_5 C12_5 C11_5 -101.3(8) . . . . ?
C2_5 C1_5 C6_5 S4_5 -176.9(10) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.0 . . . . ?
C2_5 C3_5 C4_5 C5_5 0.0 . . . . ?
C2_5 C3_5 C4_5 C25_5 -172.8(12) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.0 . . . . ?
C3_5 C4_5 C25_5 C26_5 -142.6(11) . . . . ?
C3_5 C4_5 C25_5 C27_5 -21.5(16) . . . . ?
C3_5 C4_5 C25_5 C28_5 97.8(13) . . . . ?
C4_5 C5_5 C6_5 S4_5 177.3(9) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.0 . . . . ?
C5_5 C4_5 C25_5 C26_5 44.7(16) . . . . ?
C5_5 C4_5 C25_5 C27_5 165.9(11) . . . . ?
C5_5 C4_5 C25_5 C28_5 -74.8(14) . . . . ?
C6_5 S4_5 C24_5 C19_5 -81.1(10) . . . . ?
C6_5 S4_5 C24_5 C23_5 99.3(9) . . . . ?
C6_5 C1_5 C2_5 S1_5 -179.5(10) . . . . ?
C6_5 C1_5 C2_5 C3_5 0.0 . . . . ?
C7_5 C8_5 C9_5 C10_5 0.0 . . . . ?
C8_5 S2_5 C18_5 C13_5 84.7(10) . . . . ?
C8_5 S2_5 C18_5 C17_5 -94.1(9) . . . . ?
C8_5 C7_5 C12_5 S1_5 179.2(10) . . . . ?
C8_5 C7_5 C12_5 C11_5 0.0 . . . . ?
C8_5 C9_5 C10_5 C11_5 0.0 . . . . ?
C8_5 C9_5 C10_5 C29_5 -177.3(15) . . . . ?
C9_5 C10_5 C11_5 C12_5 0.0 . . . . ?
C9_5 C10_5 C29_5 C30_5 -55.0(19) . . . . ?
C9_5 C10_5 C29_5 C31_5 -174.8(12) . . . . ?
C9_5 C10_5 C29_5 C32_5 63.4(18) . . . . ?
C10_5 C11_5 C12_5 S1_5 -179.2(9) . . . . ?
C10_5 C11_5 C12_5 C7_5 0.0 . . . . ?
C11_5 C10_5 C29_5 C30_5 127.6(14) . . . . ?
C11_5 C10_5 C29_5 C31_5 7.8(19) . . . . ?
C11_5 C10_5 C29_5 C32_5 -113.9(14) . . . . ?
C12_5 S1_5 C2_5 C1_5 -82.7(10) . . . . ?
C12_5 S1_5 C2_5 C3_5 97.8(8) . . . . ?
C12_5 C7_5 C8_5 S2_5 175.4(10) . . . . ?
C12_5 C7_5 C8_5 C9_5 0.0 . . . . ?
C13_5 C14_5 C15_5 C16_5 0.0 . . . . ?
C14_5 S3_5 C20_5 C19_5 78.6(10) . . . . ?
C14_5 S3_5 C20_5 C21_5 -99.5(8) . . . . ?
C14_5 C13_5 C18_5 S2_5 -178.8(10) . . . . ?
C14_5 C13_5 C18_5 C17_5 0.0 . . . . ?
C14_5 C15_5 C16_5 C17_5 0.0 . . . . ?
C14_5 C15_5 C16_5 C33_5 -172.6(14) . . . . ?
C15_5 C16_5 C17_5 C18_5 0.0 . . . . ?
C15_5 C16_5 C33_5 C34_5 85.3(15) . . . . ?
C15_5 C16_5 C33_5 C35_5 -153.2(12) . . . . ?
C15_5 C16_5 C33_5 C36_5 -33.4(17) . . . . ?
C16_5 C17_5 C18_5 S2_5 178.9(9) . . . . ?
C16_5 C17_5 C18_5 C13_5 0.0 . . . . ?
C17_5 C16_5 C33_5 C34_5 -87.4(14) . . . . ?
C17_5 C16_5 C33_5 C35_5 34.0(18) . . . . ?
C17_5 C16_5 C33_5 C36_5 153.9(11) . . . . ?
C18_5 S2_5 C8_5 C7_5 -77.7(10) . . . . ?
C18_5 S2_5 C8_5 C9_5 97.9(9) . . . . ?
C18_5 C13_5 C14_5 S3_5 -178.9(11) . . . . ?
C18_5 C13_5 C14_5 C15_5 0.0 . . . . ?
C19_5 C20_5 C21_5 C22_5 0.0 . . . . ?
C20_5 S3_5 C14_5 C13_5 -84.7(10) . . . . ?
C20_5 S3_5 C14_5 C15_5 96.2(8) . . . . ?
C20_5 C19_5 C24_5 S4_5 -179.6(11) . . . . ?
C20_5 C19_5 C24_5 C23_5 0.0 . . . . ?
C20_5 C21_5 C22_5 C23_5 0.0 . . . . ?
C20_5 C21_5 C22_5 C37_5 170.5(13) . . . . ?
C21_5 C22_5 C23_5 C24_5 0.0 . . . . ?
C21_5 C22_5 C37_5 C38_5 179.4(11) . . . . ?
C21_5 C22_5 C37_5 C39_5 60.5(15) . . . . ?
C21_5 C22_5 C37_5 C40_5 -57.8(17) . . . . ?
C22_5 C23_5 C24_5 S4_5 179.7(10) . . . . ?
C22_5 C23_5 C24_5 C19_5 0.0 . . . . ?
C23_5 C22_5 C37_5 C38_5 -9.7(17) . . . . ?
C23_5 C22_5 C37_5 C39_5 -128.5(12) . . . . ?
C23_5 C22_5 C37_5 C40_5 113.2(13) . . . . ?
C24_5 S4_5 C6_5 C1_5 79.2(10) . . . . ?
C24_5 S4_5 C6_5 C5_5 -97.8(9) . . . . ?
C24_5 C19_5 C20_5 S3_5 -177.9(11) . . . . ?
C24_5 C19_5 C20_5 C21_5 0.0 . . . . ?
C25_5 C4_5 C5_5 C6_5 172.6(12) . . . . ?
C29_5 C10_5 C11_5 C12_5 177.5(14) . . . . ?
C33_5 C16_5 C17_5 C18_5 172.9(13) . . . . ?
C37_5 C22_5 C23_5 C24_5 -171.4(12) . . . . ?
O14_5 C41_5 O15_5 Fe1_5 5(4) . . . . ?
O14_5 C41_5 C42_5 C43_5 179.2(12) . . . . ?
O14_5 C41_5 C42_5 C47_5 2(2) . . . . ?
C41_5 C42_5 C43_5 C44_5 -177.3(13) . . . . ?
C41_5 C42_5 C47_5 C46_5 176.9(15) . . . . ?
O15_5 C41_5 C42_5 C43_5 -3(2) . . . . ?
O15_5 C41_5 C42_5 C47_5 -179.6(15) . . . . ?
C42_5 C41_5 O15_5 Fe1_5 -172.7(10) . . . . ?
C42_5 C43_5 C44_5 C45_5 0.0 . . . . ?
C43_5 C42_5 C47_5 C46_5 0.0 . . . . ?
C43_5 C44_5 C45_5 C46_5 0.0 . . . . ?
C43_5 C44_5 C45_5 C48_5 178.4(15) . . . . ?
C44_5 C45_5 C46_5 C47_5 0.0 . . . . ?
C44_5 C45_5 C48_5 O16_5 1(2) . . . . ?
C44_5 C45_5 C48_5 O17_5 -177.4(17) . . . . ?
C45_5 C46_5 C47_5 C42_5 0.0 . . . . ?
C45_5 C48_5 O16_5 Fe3_4 177.2(11) . . . . ?
C45_5 C48_5 O17_5 Fe4_4 -178.0(11) . . . . ?
C46_5 C45_5 C48_5 O16_5 179.6(14) . . . . ?
C46_5 C45_5 C48_5 O17_5 1(3) . . . . ?
C47_5 C42_5 C43_5 C44_5 0.0 . . . . ?
C48_5 C45_5 C46_5 C47_5 -178.5(14) . . . . ?
O16_5 C48_5 O17_5 Fe4_4 3(3) . . . . ?
O17_5 C48_5 O16_5 Fe3_4 -4(3) . . . . ?
O18_5 C49_5 O19_5 Fe2_5 2(3) . . . . ?
O18_5 C49_5 C50_5 C51_5 -10(2) . . . . ?
O18_5 C49_5 C50_5 C55_5 169.3(15) . . . . ?
C49_5 C50_5 C51_5 C52_5 179.0(14) . . . . ?
C49_5 C50_5 C55_5 C54_5 -178.9(15) . . . . ?
O19_5 C49_5 C50_5 C51_5 177.8(13) . . . . ?
O19_5 C49_5 C50_5 C55_5 -3(2) . . . . ?
C50_5 C49_5 O19_5 Fe2_5 174.7(10) . . . . ?
C50_5 C51_5 C52_5 C53_5 0.0 . . . . ?
C51_5 C50_5 C55_5 C54_5 0.0 . . . . ?
C51_5 C52_5 C53_5 C54_5 0.0 . . . . ?
C51_5 C52_5 C53_5 C56_5 -173.8(14) . . . . ?
C52_5 C53_5 C54_5 C55_5 0.0 . . . . ?
C52_5 C53_5 C56_5 O20_5 3(2) . . . . ?
C52_5 C53_5 C56_5 O21_5 -177.3(15) . . . . ?
C53_5 C54_5 C55_5 C50_5 0.0 . . . . ?
C53_5 C56_5 O20_5 Fe4_6 175.7(10) . . . . ?
C53_5 C56_5 O21_5 Fe1_6 -174.5(10) . . . . ?
C54_5 C53_5 C56_5 O20_5 -170.8(14) . . . . ?
C54_5 C53_5 C56_5 O21_5 9(2) . . . . ?
C55_5 C50_5 C51_5 C52_5 0.0 . . . . ?
C56_5 C53_5 C54_5 C55_5 173.8(14) . . . . ?
O20_5 C56_5 O21_5 Fe1_6 5(4) . . . . ?
O21_5 C56_5 O20_5 Fe4_6 -4(3) . . . . ?
Fe1_6 O2_6 S1_6 O3_6 179.7(8) . . . . ?
Fe1_6 O2_6 S1_6 C6_6 -53.9(11) . . . . ?
Fe1_6 O2_6 S1_6 C7_6 60.5(11) . . . . ?
Fe1_6 O10_6 C1_6 C2_6 174.1(8) . . . . ?
Fe1_6 O10_6 C1_6 C6_6 -8.7(19) . . . . ?
Fe1_6 O11_6 C8_6 C7_6 19.8(17) . . . . ?
Fe1_6 O11_6 C8_6 C9_6 -154.7(9) . . . . ?
Fe1_6 O18_6 C49_6 O19_6 -16(3) . . . . ?
Fe1_6 O18_6 C49_6 C50_6 176.1(12) . . . . ?
Fe2_6 O4_6 S2_6 O5_6 178.7(7) . . . . ?
Fe2_6 O4_6 S2_6 C9_6 -60.0(10) . . . . ?
Fe2_6 O4_6 S2_6 C18_6 58.4(10) . . . . ?
Fe2_6 O11_6 C8_6 C7_6 161.4(8) . . . . ?
Fe2_6 O11_6 C8_6 C9_6 -13.1(17) . . . . ?
Fe2_6 O12_6 C13_6 C14_6 -170.0(8) . . . . ?
Fe2_6 O12_6 C13_6 C18_6 10.5(17) . . . . ?
Fe3_6 O6_6 S3_6 O7_6 178.1(7) . . . . ?
Fe3_6 O6_6 S3_6 C14_6 -62.4(10) . . . . ?
Fe3_6 O6_6 S3_6 C24_6 53.0(11) . . . . ?
Fe3_6 O12_6 C13_6 C14_6 -12.0(17) . . . . ?
Fe3_6 O12_6 C13_6 C18_6 168.5(8) . . . . ?
Fe3_6 O13_6 C19_6 C20_6 -166.7(9) . . . . ?
Fe3_6 O13_6 C19_6 C24_6 16(2) . . . . ?
Fe4_6 O8_6 S4_6 O9_6 177.4(9) . . . . ?
Fe4_6 O8_6 S4_6 C2_6 53.2(12) . . . . ?
Fe4_6 O8_6 S4_6 C20_6 -60.5(12) . . . . ?
Fe4_6 O10_6 C1_6 C2_6 1.4(19) . . . . ?
Fe4_6 O10_6 C1_6 C6_6 178.6(9) . . . . ?
Fe4_6 O13_6 C19_6 C20_6 -11(2) . . . . ?
Fe4_6 O13_6 C19_6 C24_6 171.5(10) . . . . ?
Fe4_6 O14_6 C41_6 O15_6 5(3) . . . . ?
Fe4_6 O14_6 C41_6 C42_6 -172.8(12) . . . . ?
O2_6 S1_6 C6_6 C1_6 19.1(12) . . . . ?
O2_6 S1_6 C6_6 C5_6 -152.8(9) . . . . ?
O2_6 S1_6 C7_6 C8_6 -44.7(11) . . . . ?
O2_6 S1_6 C7_6 C12_6 135.7(9) . . . . ?
S1_6 C7_6 C8_6 O11_6 5.8(12) . . . . ?
S1_6 C7_6 C8_6 C9_6 -179.6(11) . . . . ?
S1_6 C7_6 C12_6 C11_6 179.6(9) . . . . ?
O3_6 S1_6 C6_6 C1_6 153.3(10) . . . . ?
O3_6 S1_6 C6_6 C5_6 -18.6(11) . . . . ?
O3_6 S1_6 C7_6 C8_6 -174.9(9) . . . . ?
O3_6 S1_6 C7_6 C12_6 5.5(10) . . . . ?
O4_6 S2_6 C9_6 C8_6 47.0(10) . . . . ?
O4_6 S2_6 C9_6 C10_6 -136.5(8) . . . . ?
O4_6 S2_6 C18_6 C13_6 -32.2(11) . . . . ?
O4_6 S2_6 C18_6 C17_6 145.5(8) . . . . ?
S2_6 C9_6 C10_6 C11_6 -176.7(9) . . . . ?
O5_6 S2_6 C9_6 C8_6 172.7(8) . . . . ?
O5_6 S2_6 C9_6 C10_6 -10.8(10) . . . . ?
O5_6 S2_6 C18_6 C13_6 -158.1(9) . . . . ?
O5_6 S2_6 C18_6 C17_6 19.6(9) . . . . ?
O6_6 S3_6 C14_6 C13_6 36.7(11) . . . . ?
O6_6 S3_6 C14_6 C15_6 -144.6(8) . . . . ?
O6_6 S3_6 C24_6 C19_6 -27.8(13) . . . . ?
O6_6 S3_6 C24_6 C23_6 148.1(9) . . . . ?
S3_6 C14_6 C15_6 C16_6 -178.8(9) . . . . ?
O7_6 S3_6 C14_6 C13_6 164.8(9) . . . . ?
O7_6 S3_6 C14_6 C15_6 -16.5(10) . . . . ?
O7_6 S3_6 C24_6 C19_6 -159.4(11) . . . . ?
O7_6 S3_6 C24_6 C23_6 16.5(11) . . . . ?
O8_6 S4_6 C2_6 C1_6 -30.6(12) . . . . ?
O8_6 S4_6 C2_6 C3_6 153.4(8) . . . . ?
O8_6 S4_6 C20_6 C19_6 40.4(13) . . . . ?
O8_6 S4_6 C20_6 C21_6 -145.3(9) . . . . ?
S4_6 C2_6 C3_6 C4_6 176.4(10) . . . . ?
S4_6 C20_6 C21_6 C22_6 -174.7(12) . . . . ?
O9_6 S4_6 C2_6 C1_6 -155.7(10) . . . . ?
O9_6 S4_6 C2_6 C3_6 28.3(11) . . . . ?
O9_6 S4_6 C20_6 C19_6 164.0(11) . . . . ?
O9_6 S4_6 C20_6 C21_6 -21.8(12) . . . . ?
O10_6 C1_6 C2_6 S4_6 1.5(14) . . . . ?
O10_6 C1_6 C2_6 C3_6 177.2(14) . . . . ?
O10_6 C1_6 C6_6 S1_6 11.5(15) . . . . ?
O10_6 C1_6 C6_6 C5_6 -177.1(15) . . . . ?
O11_6 C8_6 C9_6 S2_6 -9.3(13) . . . . ?
O11_6 C8_6 C9_6 C10_6 174.4(14) . . . . ?
O12_6 C13_6 C14_6 S3_6 -0.9(12) . . . . ?
O12_6 C13_6 C14_6 C15_6 -179.5(13) . . . . ?
O12_6 C13_6 C18_6 S2_6 -3.0(13) . . . . ?
O12_6 C13_6 C18_6 C17_6 179.5(13) . . . . ?
O13_6 C19_6 C20_6 S4_6 -3.7(15) . . . . ?
O13_6 C19_6 C20_6 C21_6 -177.6(15) . . . . ?
O13_6 C19_6 C24_6 S3_6 -6.8(16) . . . . ?
O13_6 C19_6 C24_6 C23_6 177.6(16) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.0 . . . . ?
C2_6 S4_6 C20_6 C19_6 -78.5(12) . . . . ?
C2_6 S4_6 C20_6 C21_6 95.7(10) . . . . ?
C2_6 C1_6 C6_6 S1_6 -171.3(12) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.0 . . . . ?
C2_6 C3_6 C4_6 C5_6 0.0 . . . . ?
C2_6 C3_6 C4_6 C25_6 -178.0(14) . . . . ?
C3_6 C4_6 C5_6 C6_6 0.0 . . . . ?
C3_6 C4_6 C25_6 C26_6 164.1(12) . . . . ?
C3_6 C4_6 C25_6 C27_6 -76.9(14) . . . . ?
C3_6 C4_6 C25_6 C28_6 41.6(17) . . . . ?
C4_6 C5_6 C6_6 S1_6 172.6(10) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.0 . . . . ?
C5_6 C4_6 C25_6 C26_6 -13.9(18) . . . . ?
C5_6 C4_6 C25_6 C27_6 105.1(13) . . . . ?
C5_6 C4_6 C25_6 C28_6 -136.4(13) . . . . ?
C6_6 S1_6 C7_6 C8_6 71.8(11) . . . . ?
C6_6 S1_6 C7_6 C12_6 -107.8(10) . . . . ?
C6_6 C1_6 C2_6 S4_6 -175.7(12) . . . . ?
C6_6 C1_6 C2_6 C3_6 0.0 . . . . ?
C7_6 S1_6 C6_6 C1_6 -96.2(11) . . . . ?
C7_6 S1_6 C6_6 C5_6 91.9(10) . . . . ?
C7_6 C8_6 C9_6 S2_6 176.3(11) . . . . ?
C7_6 C8_6 C9_6 C10_6 0.0 . . . . ?
C8_6 C7_6 C12_6 C11_6 0.0 . . . . ?
C8_6 C9_6 C10_6 C11_6 0.0 . . . . ?
C9_6 S2_6 C18_6 C13_6 84.3(10) . . . . ?
C9_6 S2_6 C18_6 C17_6 -98.0(9) . . . . ?
C9_6 C10_6 C11_6 C12_6 0.0 . . . . ?
C9_6 C10_6 C11_6 C29_6 -174.4(13) . . . . ?
C10_6 C11_6 C12_6 C7_6 0.0 . . . . ?
C10_6 C11_6 C29_6 C30_6 -69.1(14) . . . . ?
C10_6 C11_6 C29_6 C31_6 173.3(11) . . . . ?
C10_6 C11_6 C29_6 C32_6 50.4(16) . . . . ?
C12_6 C7_6 C8_6 O11_6 -174.7(13) . . . . ?
C12_6 C7_6 C8_6 C9_6 0.0 . . . . ?
C12_6 C11_6 C29_6 C30_6 116.7(12) . . . . ?
C12_6 C11_6 C29_6 C31_6 -0.8(18) . . . . ?
C12_6 C11_6 C29_6 C32_6 -123.7(13) . . . . ?
C13_6 C14_6 C15_6 C16_6 0.0 . . . . ?
C14_6 S3_6 C24_6 C19_6 87.1(12) . . . . ?
C14_6 S3_6 C24_6 C23_6 -97.0(9) . . . . ?
C14_6 C13_6 C18_6 S2_6 177.5(11) . . . . ?
C14_6 C13_6 C18_6 C17_6 0.0 . . . . ?
C14_6 C15_6 C16_6 C17_6 0.0 . . . . ?
C14_6 C15_6 C16_6 C33_6 -172.0(13) . . . . ?
C15_6 C16_6 C17_6 C18_6 0.0 . . . . ?
C15_6 C16_6 C33_6 C34_6 -149.0(11) . . . . ?
C15_6 C16_6 C33_6 C35_6 -28.1(16) . . . . ?
C15_6 C16_6 C33_6 C36_6 92.4(14) . . . . ?
C16_6 C17_6 C18_6 S2_6 -177.9(9) . . . . ?
C16_6 C17_6 C18_6 C13_6 0.0 . . . . ?
C17_6 C16_6 C33_6 C34_6 38.8(16) . . . . ?
C17_6 C16_6 C33_6 C35_6 159.8(11) . . . . ?
C17_6 C16_6 C33_6 C36_6 -79.7(15) . . . . ?
C18_6 S2_6 C9_6 C8_6 -71.2(11) . . . . ?
C18_6 S2_6 C9_6 C10_6 105.3(9) . . . . ?
C18_6 C13_6 C14_6 S3_6 178.6(10) . . . . ?
C18_6 C13_6 C14_6 C15_6 0.0 . . . . ?
C19_6 C20_6 C21_6 C22_6 0.0 . . . . ?
C20_6 S4_6 C2_6 C1_6 87.2(11) . . . . ?
C20_6 S4_6 C2_6 C3_6 -88.8(9) . . . . ?
C20_6 C19_6 C24_6 S3_6 175.6(13) . . . . ?
C20_6 C19_6 C24_6 C23_6 0.0 . . . . ?
C20_6 C21_6 C22_6 C23_6 0.0 . . . . ?
C20_6 C21_6 C22_6 C37_6 173.0(17) . . . . ?
C21_6 C22_6 C23_6 C24_6 0.0 . . . . ?
C21_6 C22_6 C37_6 C38_6 -178.9(12) . . . . ?
C21_6 C22_6 C37_6 C39_6 -57.9(18) . . . . ?
C21_6 C22_6 C37_6 C40_6 61.0(17) . . . . ?
C22_6 C23_6 C24_6 S3_6 -176.3(11) . . . . ?
C22_6 C23_6 C24_6 C19_6 0.0 . . . . ?
C23_6 C22_6 C37_6 C38_6 -6(2) . . . . ?
C23_6 C22_6 C37_6 C39_6 115.0(15) . . . . ?
C23_6 C22_6 C37_6 C40_6 -126.1(14) . . . . ?
C24_6 S3_6 C14_6 C13_6 -80.3(10) . . . . ?
C24_6 S3_6 C14_6 C15_6 98.4(9) . . . . ?
C24_6 C19_6 C20_6 S4_6 173.9(14) . . . . ?
C24_6 C19_6 C20_6 C21_6 0.0 . . . . ?
C25_6 C4_6 C5_6 C6_6 177.9(15) . . . . ?
C29_6 C11_6 C12_6 C7_6 174.0(14) . . . . ?
C33_6 C16_6 C17_6 C18_6 172.2(13) . . . . ?
C37_6 C22_6 C23_6 C24_6 -172.8(17) . . . . ?
O14_6 C41_6 O15_6 Fe3_6 -12(3) . . . . ?
O14_6 C41_6 C42_6 C43_6 176.5(18) . . . . ?
O14_6 C41_6 C42_6 C47_6 -3(3) . . . . ?
C41_6 C42_6 C43_6 C44_6 -179.5(15) . . . . ?
C41_6 C42_6 C47_6 C46_6 179.5(15) . . . . ?
O15_6 C41_6 C42_6 C43_6 -2(2) . . . . ?
O15_6 C41_6 C42_6 C47_6 178.7(13) . . . . ?
C42_6 C41_6 O15_6 Fe3_6 166.2(11) . . . . ?
C42_6 C43_6 C44_6 C45_6 0.0 . . . . ?
C43_6 C42_6 C47_6 C46_6 0.0 . . . . ?
C43_6 C44_6 C45_6 C46_6 0.0 . . . . ?
C43_6 C44_6 C45_6 C48_6 179.4(14) . . . . ?
C44_6 C45_6 C46_6 C47_6 0.0 . . . . ?
C44_6 C45_6 C48_6 O16_6 -12(3) . . . . ?
C44_6 C45_6 C48_6 O17_6 -176.0(11) . . . . ?
C45_6 C46_6 C47_6 C42_6 0.0 . . . . ?
C45_6 C48_6 O16_6 Fe2_3 -172.5(14) . . . . ?
C45_6 C48_6 O17_6 Fe3_3 172.8(10) . . . . ?
C46_6 C45_6 C48_6 O16_6 167(2) . . . . ?
C46_6 C45_6 C48_6 O17_6 3(2) . . . . ?
C47_6 C42_6 C43_6 C44_6 0.0 . . . . ?
C48_6 C45_6 C46_6 C47_6 -179.3(16) . . . . ?
O16_6 C48_6 O17_6 Fe3_3 7(3) . . . . ?
O17_6 C48_6 O16_6 Fe2_3 -10(3) . . . . ?
O18_6 C49_6 O19_6 Fe2_6 13(3) . . . . ?
O18_6 C49_6 C50_6 C51_6 175.5(16) . . . . ?
O18_6 C49_6 C50_6 C55_6 -7(3) . . . . ?
C49_6 C50_6 C51_6 C52_6 177.2(16) . . . . ?
C49_6 C50_6 C55_6 C54_6 -177.4(14) . . . . ?
O19_6 C49_6 C50_6 C51_6 6(2) . . . . ?
O19_6 C49_6 C50_6 C55_6 -176.8(13) . . . . ?
C50_6 C49_6 O19_6 Fe2_6 -177.5(10) . . . . ?
C50_6 C51_6 C52_6 C53_6 0.0 . . . . ?
C51_6 C50_6 C55_6 C54_6 0.0 . . . . ?
C51_6 C52_6 C53_6 C54_6 0.0 . . . . ?
C51_6 C52_6 C53_6 C56_6 -171.3(15) . . . . ?
C52_6 C53_6 C54_6 C55_6 0.0 . . . . ?
C52_6 C53_6 C56_6 O20_6 174.1(15) . . . . ?
C52_6 C53_6 C56_6 O21_6 -11(3) . . . . ?
C53_6 C54_6 C55_6 C50_6 0.0 . . . . ?
C53_6 C56_6 O20_6 Fe3_2 -177.3(11) . . . . ?
C53_6 C56_6 O21_6 Fe2_2 179.4(11) . . . . ?
C54_6 C53_6 C56_6 O20_6 3(3) . . . . ?
C54_6 C53_6 C56_6 O21_6 177.9(15) . . . . ?
C55_6 C50_6 C51_6 C52_6 0.0 . . . . ?
C56_6 C53_6 C54_6 C55_6 171.4(15) . . . . ?
O20_6 C56_6 O21_6 Fe2_2 -6(4) . . . . ?
O21_6 C56_6 O20_6 Fe3_2 8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.632 -0.282 -0.486 44794.9 -262.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
