# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

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

data_MUV26_alpha_DMF
_database_code_depnum_ccdc_archive 'CCDC 2217199'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Fe3 N6 O13, 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H38 Fe3 N8 O15'
_chemical_formula_weight         1062.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   20.5173(8)
_cell_length_b                   19.3490(5)
_cell_length_c                   11.4667(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4552.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1896
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      21.3300
_cell_measurement_theta_min      3.3850
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15219
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.865
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  83.00   1.00   15.00    --   15.75-178.00 150.00   33
  2  ω    -55.00  60.00   1.00   15.00    --   15.75 -19.00-180.00  115
  3  ω    -44.00   1.00   1.00   15.00    --   15.75 -57.00 150.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0299808000
_diffrn_orient_matrix_UB_12      0.0113279000
_diffrn_orient_matrix_UB_13      0.0241675000
_diffrn_orient_matrix_UB_21      0.0028707000
_diffrn_orient_matrix_UB_22      -0.0316729000
_diffrn_orient_matrix_UB_23      0.0307197000
_diffrn_orient_matrix_UB_31      0.0169915000
_diffrn_orient_matrix_UB_32      -0.0145851000
_diffrn_orient_matrix_UB_33      -0.0479097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2548
_reflns_number_total             4143
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.617
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         4143
_refine_ls_number_restraints     1182
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.0967
_refine_ls_restrained_S_all      0.936
_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)+(0.0831P)²+58.4918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Fe1-O5 \\sim Fe1-O5A
 with sigma of 0.02
 Fe2-O4 \\sim Fe2-O4A
 with sigma of 0.02
 O5-C8 \\sim O5A-C8A
 with sigma of 0.02
 N1-C1C \\sim N1-C1D
 with sigma of 0.02
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 O4-C8 \\sim O4A-C8A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 N1-C1D \\sim N1A-C1E
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 N1-C1C \\sim N1A-C12
 with sigma of 0.02
 C9-C14 \\sim C9A-C14A
 with sigma of 0.02
 C1C-C1D \\sim C12-C1E
 with sigma of 0.04
 C1B-O9 \\sim C5-O9A
 with sigma of 0.02
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C1B-C1C \\sim C5-C12
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.02
 C1B-C1D \\sim C5-C1E
 with sigma of 0.04
 C10-C14 \\sim C10A-C14A
 with sigma of 0.04
 C1B-N1 \\sim C5-N1A
 with sigma of 0.02
 O4-C9 \\sim O4A-C9A
 with sigma of 0.04
 O9-N1 \\sim O9A-N1A
 with sigma of 0.04
 C8-C14 \\sim C8A-C14A
 with sigma of 0.04
 C14-C13 \\sim C14A-C13A
 with sigma of 0.02
 C9-C13 \\sim C9A-C13A
 with sigma of 0.04
 C11-C14 \\sim C11A-C14A
 with sigma of 0.04
 Fe1-C8 \\sim Fe1-C8A
 with sigma of 0.04
 C10-C13 \\sim C10A-C13A
 with sigma of 0.04
 Fe2-C8 \\sim Fe2-C8A
 with sigma of 0.04
 O5-O4 \\sim O5A-O4A
 with sigma of 0.04
 O5-C9 \\sim O5A-C9A
 with sigma of 0.04
 N12-C11 \\sim N12A-C11A
 with sigma of 0.04
 N12-C10 \\sim N12A-C10A
 with sigma of 0.04
 N12-C14 \\sim N12A-C14A
 with sigma of 0.04
 N12-C13 \\sim N12A-C13A
 with sigma of 0.04
 O3-C1 \\sim O3A-C1A
 with sigma of 0.02
 C6-C4 \\sim C6A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 O2-C1 \\sim O2A-C1A
 with sigma of 0.02
 Fe2-O2 \\sim Fe2-O2A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 N5-C7 \\sim N5A-C7A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 Fe1-O3 \\sim Fe1-O3A
 with sigma of 0.02
 C7-C3 \\sim C7A-C3A
 with sigma of 0.04
 N5-C4 \\sim N5A-C4A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 N5-C3 \\sim N5A-C3A
 with sigma of 0.04
 Fe1-C1 \\sim Fe1-C1A
 with sigma of 0.04
 Fe2-C1 \\sim Fe2-C1A
 with sigma of 0.04
 O3-O2 \\sim O3A-O2A
 with sigma of 0.04
 O3-C2 \\sim O3A-C2A
 with sigma of 0.04
 O2-C2 \\sim O2A-C2A
 with sigma of 0.04
 C1-C7 \\sim C1A-C7A
 with sigma of 0.04
 N5-C6 \\sim N5A-C6A
 with sigma of 0.02
2. Restrained planarity
 C1B, O9, N1, C1C, C1D
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C16 \\sim C17A \\sim C18A \\sim N19: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C1B \\sim O9 \\sim N1 \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1B \\sim O9 \\sim N1 \\sim C1C \\sim C1D \\sim N1A \\sim C5 \\sim O9A \\sim
C12 \\sim C1E: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O5 \\sim O4 \\sim C8 \\sim O5A \\sim O4A \\sim C8A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N12 \\sim C9 \\sim C11 \\sim C10 \\sim C14 \\sim C13 \\sim C14A \\sim C9A \\sim
C10A \\sim C11A \\sim N12A \\sim C13A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O3 \\sim O2 \\sim C1 \\sim C2 \\sim N5 \\sim C6 \\sim C7 \\sim C3 \\sim C4
\\sim O3A \\sim O2A \\sim C1A \\sim C2A \\sim N5A \\sim C6A \\sim C7A \\sim C3A
\\sim C4A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O4A \\sim O4: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C17B \\sim C18B \\sim N19 \\sim C18A \\sim C17A \\sim C16: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1B, O9, N1, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O5A)=Sof(O4A)=Sof(C8A)=Sof(C14A)=Sof(H14A)=Sof(C9A)=Sof(C10A)=Sof(H10A)=
 Sof(C11A)=Sof(H11A)=Sof(N12A)=Sof(C13A)=Sof(H13A)=1-FVAR(1)
 Sof(O5)=Sof(N12)=Sof(O4)=Sof(C8)=Sof(C9)=Sof(C11)=Sof(H11)=Sof(C10)=Sof(H10)=
 Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=FVAR(1)
 Sof(O3A)=Sof(O2A)=Sof(C1A)=Sof(N5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=
 Sof(C2A)=Sof(C7A)=Sof(H7A)=Sof(C6A)=Sof(H6A)=1-FVAR(2)
 Sof(O3)=Sof(O2)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(N5)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(2)
 Sof(C5)=Sof(H5)=Sof(O9A)=Sof(N1A)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=1-FVAR(3)
 Sof(C1B)=Sof(H1B)=Sof(O9)=Sof(N1)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=FVAR(3)
 Fixed Sof: C17A(0.5) H17A(0.5) C18A(0.5) H18A(0.5) C17B(0.5) H17B(0.5)
 C18B(0.5) H18B(0.5)
6.a Free rotating group:
 C1B(O9,N1,C1C,C1D), C5(O9A,N1A,C12,C1E)
6.b Me refined with riding coordinates:
 C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC), C12(H12A,H12B,H12C), C1E(H1EA,H1EB,
 H1EC)
6.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C17A(H17A), C18A(H18A), C3(H3), C4(H4), C6(H6), C7(H7),
 C11(H11), C10(H10), C14(H14), C13(H13), C14A(H14A), C10A(H10A), C11A(H11A),
 C13A(H13A), C4A(H4A), C3A(H3A), C7A(H7A), C6A(H6A), C1B(H1B), C5(H5),
 C17B(H17B), C18B(H18B)
6.d Fitted hexagon refined as free rotating group:
 C2(C3,C4,N5,C6,C7), C14A(C9A,C10A,C11A,N12A,C13A), N5A(C4A,C3A,C2A,C7A,C6A)
;
_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 0.30631(6) 0.33356(6) 0.35699(10) 0.0186(4) Uani 1 1 d D . . . .
Fe2 Fe 0.35081(10) 0.250000 0.11552(14) 0.0215(5) Uani 1 2 d DS T P . .
O1 O 0.3208(4) 0.250000 0.2848(6) 0.0187(15) Uani 1 2 d S T P A .
O7 O 0.3490(3) 0.3074(3) 0.5126(5) 0.0316(14) Uani 1 1 d . . . . .
O6 O 0.2194(3) 0.3068(3) 0.4332(6) 0.0351(15) Uani 1 1 d . . . . .
O5 O 0.2484(7) 0.3736(7) 0.2310(10) 0.024(3) Uani 0.550(9) 1 d D U P A 1
N12 N 0.2102(11) 0.5664(7) -0.0497(14) 0.025(3) Uani 0.550(9) 1 d D U P A 1
O4 O 0.2757(6) 0.3239(5) 0.0656(11) 0.023(2) Uani 0.550(9) 1 d D U P A 1
O3 O 0.3819(7) 0.3855(8) 0.2852(14) 0.025(3) Uani 0.466(16) 1 d D U P A 1
N24 N 0.3789(5) 0.250000 0.9316(9) 0.025(2) Uani 1 2 d S T P . .
O2 O 0.4295(7) 0.3161(7) 0.1519(12) 0.023(3) Uani 0.466(16) 1 d D U P A 1
C15 C 0.1947(6) 0.250000 0.4606(11) 0.024(2) Uani 1 2 d S T P B .
C8 C 0.260(2) 0.3771(13) 0.1216(12) 0.025(3) Uani 0.550(9) 1 d D U P A 1
C20 C 0.3555(6) 0.250000 0.5617(10) 0.020(2) Uani 1 2 d S T P . .
C21 C 0.3693(6) 0.250000 0.6891(10) 0.022(2) Uani 1 2 d S T P . .
C9 C 0.2411(9) 0.4422(7) 0.0589(14) 0.024(3) Uani 0.550(9) 1 d D U P A 1
C1 C 0.4263(17) 0.3708(17) 0.213(3) 0.030(4) Uani 0.466(16) 1 d D U P A 1
C22 C 0.3744(4) 0.3111(5) 0.7500(8) 0.027(2) Uani 1 1 d . . . . .
H22 H 0.374307 0.353260 0.711061 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3799(5) 0.3086(5) 0.8704(7) 0.031(2) Uani 1 1 d . . . . .
H23 H 0.384386 0.350030 0.910735 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1368(8) 0.250000 0.5366(15) 0.046(3) Uani 1 2 d S TU P . .
C17A C 0.1201(12) 0.3099(14) 0.605(2) 0.044(4) Uani 0.5 1 d . U P B -1
H17A H 0.144182 0.350295 0.596494 0.053 Uiso 0.5 1 calc R U P B -1
C18A C 0.0678(13) 0.3079(16) 0.685(2) 0.059(5) Uani 0.5 1 d . U P B -1
H18A H 0.057989 0.346314 0.730206 0.071 Uiso 0.5 1 calc R U P B -1
N19 N 0.0322(8) 0.250000 0.6936(16) 0.072(4) Uani 1 2 d S TU P . .
C2 C 0.4837(7) 0.4204(7) 0.2023(15) 0.039(4) Uani 0.466(16) 1 d DG U P A 1
C3 C 0.5369(9) 0.4054(8) 0.1314(18) 0.061(6) Uani 0.466(16) 1 d DG U P A 1
H3 H 0.539481 0.362918 0.093855 0.073 Uiso 0.466(16) 1 calc R U P A 1
C4 C 0.5861(8) 0.4540(9) 0.1166(19) 0.068(6) Uani 0.466(16) 1 d DG U P A 1
H4 H 0.621602 0.444036 0.069191 0.081 Uiso 0.466(16) 1 calc R U P A 1
N5 N 0.5821(7) 0.5176(8) 0.1727(17) 0.067(6) Uani 0.466(16) 1 d DG U P A 1
C6 C 0.5290(8) 0.5325(6) 0.2436(16) 0.037(5) Uani 0.466(16) 1 d DG U P A 1
H6 H 0.526415 0.575028 0.281181 0.044 Uiso 0.466(16) 1 calc R U P A 1
C7 C 0.4798(7) 0.4839(7) 0.2584(15) 0.031(4) Uani 0.466(16) 1 d DG U P A 1
H7 H 0.444293 0.493911 0.305847 0.037 Uiso 0.466(16) 1 calc R U P A 1
C11 C 0.2670(7) 0.5337(7) -0.0761(12) 0.025(3) Uani 0.550(9) 1 d D U P A 1
H11 H 0.295414 0.553301 -0.130067 0.030 Uiso 0.550(9) 1 calc R U P A 1
C10 C 0.2832(7) 0.4709(7) -0.0229(13) 0.027(3) Uani 0.550(9) 1 d D U P A 1
H10 H 0.321887 0.448522 -0.042155 0.033 Uiso 0.550(9) 1 calc R U P A 1
C14 C 0.1840(8) 0.4774(8) 0.0845(15) 0.041(4) Uani 0.550(9) 1 d D U P A 1
H14 H 0.156231 0.460019 0.141476 0.050 Uiso 0.550(9) 1 calc R U P A 1
C13 C 0.1674(8) 0.5382(8) 0.0271(16) 0.046(4) Uani 0.550(9) 1 d D U P A 1
H13 H 0.127395 0.559351 0.041085 0.055 Uiso 0.550(9) 1 calc R U P A 1
O5A O 0.2656(8) 0.3859(9) 0.2288(11) 0.022(3) Uani 0.450(9) 1 d D U P A 2
O4A O 0.2972(8) 0.3376(6) 0.0645(14) 0.024(2) Uani 0.450(9) 1 d D U P A 2
C8A C 0.263(3) 0.3792(15) 0.1194(14) 0.022(3) Uani 0.450(9) 1 d D U P A 2
C14A C 0.2499(9) 0.5057(6) 0.1162(9) 0.038(5) Uani 0.450(9) 1 d DG U P A 2
H14A H 0.263790 0.506019 0.193383 0.045 Uiso 0.450(9) 1 calc R U P A 2
C9A C 0.2425(9) 0.4434(5) 0.0575(11) 0.021(4) Uani 0.450(9) 1 d DG U P A 2
C10A C 0.2217(8) 0.4429(5) -0.0579(11) 0.033(4) Uani 0.450(9) 1 d DG U P A 2
H10A H 0.216802 0.401183 -0.097208 0.039 Uiso 0.450(9) 1 calc R U P A 2
C11A C 0.2084(9) 0.5048(7) -0.1146(9) 0.040(5) Uani 0.450(9) 1 d DG U P A 2
H11A H 0.194472 0.504501 -0.191781 0.048 Uiso 0.450(9) 1 calc R U P A 2
N12A N 0.2158(10) 0.5672(5) -0.0559(11) 0.018(4) Uani 0.450(9) 1 d DG U P A 2
C13A C 0.2365(9) 0.5676(5) 0.0595(11) 0.033(5) Uani 0.450(9) 1 d DG U P A 2
H13A H 0.241460 0.609339 0.098808 0.040 Uiso 0.450(9) 1 calc R U P A 2
O3A O 0.3930(6) 0.3776(7) 0.3234(12) 0.025(3) Uani 0.534(16) 1 d D U P A 2
O2A O 0.4090(7) 0.3405(7) 0.1397(10) 0.027(3) Uani 0.534(16) 1 d D U P A 2
C1A C 0.4220(13) 0.3770(15) 0.227(2) 0.029(4) Uani 0.534(16) 1 d D U P A 2
N5A N 0.5761(6) 0.5254(7) 0.1875(15) 0.065(5) Uani 0.534(16) 1 d DG U P A 2
C4A C 0.5564(8) 0.4854(8) 0.0931(12) 0.066(6) Uani 0.534(16) 1 d DG U P A 2
H4A H 0.577305 0.489971 0.021530 0.079 Uiso 0.534(16) 1 calc R U P A 2
C3A C 0.5055(8) 0.4386(8) 0.1057(10) 0.055(5) Uani 0.534(16) 1 d DG U P A 2
H3A H 0.492296 0.411893 0.042535 0.065 Uiso 0.534(16) 1 calc R U P A 2
C2A C 0.4743(6) 0.4318(6) 0.2126(12) 0.035(4) Uani 0.534(16) 1 d DG U P A 2
C7A C 0.4940(8) 0.4717(7) 0.3070(11) 0.046(5) Uani 0.534(16) 1 d DG U P A 2
H7A H 0.473070 0.467179 0.378570 0.055 Uiso 0.534(16) 1 calc R U P A 2
C6A C 0.5449(8) 0.5185(8) 0.2944(13) 0.053(5) Uani 0.534(16) 1 d DG U P A 2
H6A H 0.558079 0.545257 0.357567 0.063 Uiso 0.534(16) 1 calc R U P A 2
C1B C 0.5335(12) 0.3321(13) 0.496(2) 0.209(9) Uani 0.520(12) 1 d DG U P C -1
H1B H 0.497451 0.313350 0.533102 0.250 Uiso 0.520(12) 1 calc R U P C -1
O9 O 0.5597(17) 0.3820(16) 0.542(3) 0.213(9) Uani 0.520(12) 1 d DG U P C -1
N1 N 0.5527(9) 0.3016(11) 0.394(2) 0.200(9) Uani 0.520(12) 1 d DG U P C -1
C1C C 0.5181(15) 0.2461(16) 0.346(3) 0.205(11) Uani 0.520(12) 1 d DG U P C -1
H1CA H 0.538802 0.231692 0.274885 0.307 Uiso 0.520(12) 1 calc R U P C -1
H1CB H 0.517749 0.208368 0.400276 0.307 Uiso 0.520(12) 1 calc R U P C -1
H1CC H 0.474200 0.260206 0.329791 0.307 Uiso 0.520(12) 1 calc R U P C -1
C1D C 0.6087(16) 0.3279(19) 0.330(3) 0.204(12) Uani 0.520(12) 1 d DG U P C -1
H1DA H 0.615194 0.300536 0.260922 0.306 Uiso 0.520(12) 1 calc R U P C -1
H1DB H 0.600995 0.375078 0.308086 0.306 Uiso 0.520(12) 1 calc R U P C -1
H1DC H 0.646793 0.325277 0.378188 0.306 Uiso 0.520(12) 1 calc R U P C -1
C5 C 0.6044(16) 0.3788(13) 0.623(3) 0.231(10) Uani 0.480(12) 1 d DG U P C -2
H5 H 0.594217 0.422003 0.653334 0.277 Uiso 0.480(12) 1 calc R U P C -2
O9A O 0.5680(17) 0.3559(17) 0.547(4) 0.223(9) Uani 0.480(12) 1 d DG U P C -2
N1A N 0.6584(14) 0.3466(14) 0.665(2) 0.233(10) Uani 0.480(12) 1 d DG U P C -2
C12 C 0.699(2) 0.378(2) 0.755(3) 0.227(12) Uani 0.480(12) 1 d DG U P C -2
H12A H 0.734273 0.347706 0.773513 0.340 Uiso 0.480(12) 1 calc R U P C -2
H12B H 0.715560 0.421270 0.727025 0.340 Uiso 0.480(12) 1 calc R U P C -2
H12C H 0.672988 0.385913 0.823612 0.340 Uiso 0.480(12) 1 calc R U P C -2
C1E C 0.6776(17) 0.2790(17) 0.622(4) 0.232(12) Uani 0.480(12) 1 d DG U P C -2
H1EA H 0.716422 0.264055 0.661187 0.349 Uiso 0.480(12) 1 calc R U P C -2
H1EB H 0.643167 0.246407 0.636213 0.349 Uiso 0.480(12) 1 calc R U P C -2
H1EC H 0.685733 0.281739 0.539592 0.349 Uiso 0.480(12) 1 calc R U P C -2
C17B C 0.1012(15) 0.1917(16) 0.556(3) 0.069(6) Uani 0.5 1 d . U P B -1
H17B H 0.111938 0.150396 0.519002 0.083 Uiso 0.5 1 calc R U P B -1
C18B C 0.0489(16) 0.1951(18) 0.631(3) 0.079(6) Uani 0.5 1 d . U P B -1
H18B H 0.023159 0.155762 0.638668 0.095 Uiso 0.5 1 calc R U P B -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 1.840(4) . ?
Fe1 O7 2.051(6) . ?
Fe1 O6 2.052(7) . ?
Fe1 O5 2.025(10) . ?
Fe1 N12 2.237(13) 2_565 ?
Fe1 O3 2.024(11) . ?
Fe1 O5A 1.971(11) . ?
Fe1 N12A 2.21(3) 2_565 ?
Fe1 O3A 2.010(10) . ?
Fe2 O1 2.037(8) . ?
Fe2 O4 2.178(10) 7_565 ?
Fe2 O4 2.178(10) . ?
Fe2 N24 2.187(10) 1_554 ?
Fe2 O2 2.101(11) 7_565 ?
Fe2 O2 2.101(11) . ?
Fe2 O4A 2.104(11) 7_565 ?
Fe2 O4A 2.104(11) . ?
Fe2 O2A 2.138(10) 7_565 ?
Fe2 O2A 2.138(10) . ?
O7 C20 1.253(8) . ?
O6 C15 1.250(9) . ?
O5 C8 1.279(15) . ?
N12 C11 1.36(2) . ?
N12 C13 1.36(2) . ?
O4 C8 1.254(16) . ?
O3 C1 1.259(19) . ?
N24 C23 1.333(10) . ?
N24 C23 1.333(10) 7_565 ?
O2 C1 1.273(19) . ?
C15 C16 1.47(2) . ?
C8 C9 1.503(14) . ?
C20 C21 1.488(16) . ?
C21 C22 1.377(11) 7_565 ?
C21 C22 1.377(11) . ?
C9 C10 1.391(16) . ?
C9 C14 1.388(16) . ?
C1 C2 1.525(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(12) . ?
C23 H23 0.9300 . ?
C16 C17A 1.44(3) . ?
C16 C17B 1.36(3) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.41(3) . ?
C18A H18A 0.9300 . ?
C18A N19 1.34(3) . ?
N19 C18B 1.33(3) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 N5 1.3900 . ?
N5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.400(14) . ?
C10 H10 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.391(15) . ?
C13 H13 0.9300 . ?
O5A C8A 1.262(17) . ?
O4A C8A 1.234(18) . ?
C8A C9A 1.494(13) . ?
C14A H14A 0.9300 . ?
C14A C9A 1.3900 . ?
C14A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A N12A 1.3900 . ?
N12A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
O3A C1A 1.257(18) . ?
O2A C1A 1.253(18) . ?
C1A C2A 1.516(13) . ?
N5A C4A 1.3900 . ?
N5A C6A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.3900 . ?
C2A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C6A 1.3900 . ?
C6A H6A 0.9300 . ?
C1B H1B 0.9300 . ?
C1B O9 1.2246 . ?
C1B N1 1.3635 . ?
N1 C1C 1.3991 . ?
N1 C1D 1.4555 . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C5 H5 0.9300 . ?
C5 O9A 1.2244 . ?
C5 N1A 1.3636 . ?
N1A C12 1.4519 . ?
N1A C1E 1.4552 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C17B H17B 0.9300 . ?
C17B C18B 1.38(4) . ?
C18B H18B 0.9300 . ?

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
O1 Fe1 O7 96.1(3) . . ?
O1 Fe1 O6 96.3(3) . . ?
O1 Fe1 O5 96.3(5) . . ?
O1 Fe1 N12 178.1(5) . 2_565 ?
O1 Fe1 O3 97.5(5) . . ?
O1 Fe1 O5A 100.6(6) . . ?
O1 Fe1 N12A 177.4(15) . 2_565 ?
O1 Fe1 O3A 98.3(5) . . ?
O7 Fe1 O6 86.5(3) . . ?
O7 Fe1 N12 82.1(5) . 2_565 ?
O7 Fe1 N12A 84.7(11) . 2_565 ?
O6 Fe1 N12 83.3(6) . 2_565 ?
O6 Fe1 N12A 81.3(13) . 2_565 ?
O5 Fe1 O7 165.0(4) . . ?
O5 Fe1 O6 83.7(4) . . ?
O5 Fe1 N12 85.5(6) . 2_565 ?
O5 Fe1 N12A 82.5(13) . 2_565 ?
O3 Fe1 O7 98.5(5) . . ?
O3 Fe1 O6 164.7(5) . . ?
O3 Fe1 O5 88.2(6) . . ?
O3 Fe1 N12 83.1(7) . 2_565 ?
O3 Fe1 N12A 84.8(13) . 2_565 ?
O5A Fe1 O7 163.0(5) . . ?
O5A Fe1 O6 94.5(5) . . ?
O5A Fe1 O3A 90.8(7) . . ?
O3A Fe1 O7 83.9(5) . . ?
O3A Fe1 O6 163.3(4) . . ?
O1 Fe2 O4 92.1(4) . 7_565 ?
O1 Fe2 O4 92.1(4) . . ?
O1 Fe2 N24 177.7(4) . 1_554 ?
O1 Fe2 O2 92.5(4) . 7_565 ?
O1 Fe2 O2 92.5(4) . . ?
O1 Fe2 O4A 96.1(5) . . ?
O1 Fe2 O4A 96.1(5) . 7_565 ?
O1 Fe2 O2A 92.6(4) . 7_565 ?
O1 Fe2 O2A 92.6(4) . . ?
O4 Fe2 O4 82.0(7) 7_565 . ?
O4 Fe2 N24 86.2(4) . 1_554 ?
O4 Fe2 N24 86.2(4) 7_565 1_554 ?
O2 Fe2 O4 101.3(6) 7_565 7_565 ?
O2 Fe2 O4 174.3(5) 7_565 . ?
O2 Fe2 O4 174.3(5) . 7_565 ?
O2 Fe2 O4 101.3(6) . . ?
O2 Fe2 N24 89.4(4) 7_565 1_554 ?
O2 Fe2 N24 89.4(4) . 1_554 ?
O2 Fe2 O2 75.0(9) 7_565 . ?
O2 Fe2 O4A 161.4(6) . 7_565 ?
O2 Fe2 O4A 88.1(6) 7_565 7_565 ?
O2 Fe2 O2A 92.5(8) . 7_565 ?
O2 Fe2 O2A 17.5(4) 7_565 7_565 ?
O4A Fe2 O4A 107.4(9) 7_565 . ?
O4A Fe2 O2A 70.6(6) 7_565 7_565 ?
O4A Fe2 O2A 171.2(6) . 7_565 ?
O4A Fe2 O2A 171.2(6) 7_565 . ?
O4A Fe2 O2A 70.6(6) . . ?
O2A Fe2 O2A 110.0(9) 7_565 . ?
Fe1 O1 Fe1 122.9(4) 7_565 . ?
Fe1 O1 Fe2 118.5(2) . . ?
Fe1 O1 Fe2 118.5(2) 7_565 . ?
C20 O7 Fe1 130.9(6) . . ?
C15 O6 Fe1 132.9(7) . . ?
C8 O5 Fe1 127.5(17) . . ?
C11 N12 Fe1 115.2(12) . 2_564 ?
C13 N12 Fe1 124.0(13) . 2_564 ?
C13 N12 C11 120.8(12) . . ?
C8 O4 Fe2 125.7(16) . . ?
C1 O3 Fe1 135.0(14) . . ?
C23 N24 Fe2 120.7(5) 7_565 1_556 ?
C23 N24 Fe2 120.7(5) . 1_556 ?
C23 N24 C23 116.5(11) . 7_565 ?
C1 O2 Fe2 125.2(15) . . ?
O6 C15 O6 123.0(12) . 7_565 ?
O6 C15 C16 118.4(6) . . ?
O6 C15 C16 118.4(6) 7_565 . ?
O5 C8 C9 117.6(11) . . ?
O4 C8 O5 120.4(17) . . ?
O4 C8 C9 120.6(12) . . ?
O7 C20 O7 125.1(11) . 7_565 ?
O7 C20 C21 117.4(6) . . ?
O7 C20 C21 117.4(6) 7_565 . ?
C22 C21 C20 120.8(6) 7_565 . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 C22 118.3(11) 7_565 . ?
C10 C9 C8 120(2) . . ?
C14 C9 C8 122.1(18) . . ?
C14 C9 C10 118.1(11) . . ?
O3 C1 O2 125.9(14) . . ?
O3 C1 C2 118.1(13) . . ?
O2 C1 C2 115.9(15) . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.8(9) . . ?
C23 C22 H22 120.6 . . ?
N24 C23 C22 123.5(9) . . ?
N24 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
C17A C16 C15 120.9(13) . . ?
C17B C16 C15 121.9(14) . . ?
C17B C16 C17A 116.8(17) . . ?
C16 C17A H17A 119.6 . . ?
C18A C17A C16 121(2) . . ?
C18A C17A H17A 119.6 . . ?
C17A C18A H18A 120.5 . . ?
N19 C18A C17A 119(3) . . ?
N19 C18A H18A 120.5 . . ?
C18B N19 C18A 119.3(18) . . ?
C3 C2 C1 121.6(11) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 118.2(12) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 N5 120.0 . . ?
N5 C4 H4 120.0 . . ?
C6 N5 C4 120.0 . . ?
N5 C6 H6 120.0 . . ?
C7 C6 N5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
N12 C11 H11 119.7 . . ?
N12 C11 C10 120.6(12) . . ?
C10 C11 H11 119.7 . . ?
C9 C10 C11 119.5(12) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C9 C14 H14 119.2 . . ?
C9 C14 C13 121.5(13) . . ?
C13 C14 H14 119.2 . . ?
N12 C13 C14 119.2(13) . . ?
N12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C8A O5A Fe1 134.7(13) . . ?
C8A O4A Fe2 132.6(12) . . ?
O5A C8A C9A 113.4(14) . . ?
O4A C8A O5A 124(2) . . ?
O4A C8A C9A 117.4(16) . . ?
C9A C14A H14A 120.0 . . ?
C9A C14A C13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C9A C8A 117.4(15) . . ?
C14A C9A C10A 120.0 . . ?
C10A C9A C8A 122.4(14) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A N12A 120.0 . . ?
N12A C11A H11A 120.0 . . ?
C13A N12A C11A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
N12A C13A C14A 120.0 . . ?
N12A C13A H13A 120.0 . . ?
C1A O3A Fe1 125.7(12) . . ?
C1A O2A Fe2 133.2(12) . . ?
O3A C1A C2A 115.0(12) . . ?
O2A C1A O3A 127.4(13) . . ?
O2A C1A C2A 117.3(15) . . ?
C4A N5A C6A 120.0 . . ?
N5A C4A H4A 120.0 . . ?
C3A C4A N5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C2A C1A 119.1(10) . . ?
C7A C2A C1A 120.7(11) . . ?
C7A C2A C3A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C2A C7A C6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
N5A C6A H6A 120.0 . . ?
C7A C6A N5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
O9 C1B H1B 117.2 . . ?
O9 C1B N1 125.6 . . ?
N1 C1B H1B 117.2 . . ?
C1B N1 C1C 121.5 . . ?
C1B N1 C1D 120.5 . . ?
C1C N1 C1D 118.0 . . ?
N1 C1C H1CA 109.5 . . ?
N1 C1C H1CB 109.5 . . ?
N1 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
N1 C1D H1DA 109.5 . . ?
N1 C1D H1DB 109.5 . . ?
N1 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
O9A C5 H5 117.2 . . ?
O9A C5 N1A 125.7 . . ?
N1A C5 H5 117.2 . . ?
C5 N1A C12 121.8 . . ?
C5 N1A C1E 120.5 . . ?
C12 N1A C1E 117.7 . . ?
N1A C12 H12A 109.5 . . ?
N1A C12 H12B 109.5 . . ?
N1A C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1A C1E H1EA 109.5 . . ?
N1A C1E H1EB 109.5 . . ?
N1A C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C16 C17B H17B 120.7 . . ?
C16 C17B C18B 119(3) . . ?
C18B C17B H17B 120.7 . . ?
N19 C18B C17B 125(3) . . ?
N19 C18B H18B 117.4 . . ?
C17B C18B H18B 117.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O7 C20 O7 17(2) . . . 7_565 ?
Fe1 O7 C20 C21 -160.7(7) . . . . ?
Fe1 O6 C15 O6 -8(2) . . . 7_565 ?
Fe1 O6 C15 C16 167.4(9) . . . . ?
Fe1 O5 C8 O4 54(5) . . . . ?
Fe1 O5 C8 C9 -139(2) . . . . ?
Fe1 N12 C11 C10 179.5(12) 2_564 . . . ?
Fe1 N12 C13 C14 -176.8(15) 2_564 . . . ?
Fe1 O3 C1 O2 10(7) . . . . ?
Fe1 O3 C1 C2 -166.3(19) . . . . ?
Fe1 O5A C8A O4A -10(8) . . . . ?
Fe1 O5A C8A C9A -163.1(18) . . . . ?
Fe1 N12A C13A C14A 179.3(13) 2_564 . . . ?
Fe1 O3A C1A O2A -13(6) . . . . ?
Fe1 O3A C1A C2A 161.1(17) . . . . ?
Fe2 O4 C8 O5 -50(5) . . . . ?
Fe2 O4 C8 C9 144(3) . . . . ?
Fe2 N24 C23 C22 -156.6(8) 1_556 . . . ?
Fe2 O2 C1 O3 19(6) . . . . ?
Fe2 O2 C1 C2 -164(2) . . . . ?
Fe2 O4A C8A O5A 17(8) . . . . ?
Fe2 O4A C8A C9A 168.7(19) . . . . ?
Fe2 O2A C1A O3A -15(6) . . . . ?
Fe2 O2A C1A C2A 170.8(16) . . . . ?
O7 Fe1 O1 Fe1 44.4(5) . . . 7_565 ?
O7 Fe1 O1 Fe2 -138.0(4) . . . . ?
O7 C20 C21 C22 177.4(10) . . . 7_565 ?
O7 C20 C21 C22 -177.4(10) 7_565 . . . ?
O7 C20 C21 C22 0.1(17) . . . . ?
O7 C20 C21 C22 -0.1(17) 7_565 . . 7_565 ?
O6 Fe1 O1 Fe1 -42.7(5) . . . 7_565 ?
O6 Fe1 O1 Fe2 134.9(4) . . . . ?
O6 C15 C16 C17A 157.2(16) 7_565 . . . ?
O6 C15 C16 C17A -18(2) . . . . ?
O6 C15 C16 C17B -15(3) 7_565 . . . ?
O6 C15 C16 C17B 170(2) . . . . ?
O5 Fe1 O1 Fe1 -127.1(6) . . . 7_565 ?
O5 Fe1 O1 Fe2 50.5(6) . . . . ?
O5 C8 C9 C10 138(3) . . . . ?
O5 C8 C9 C14 -38(5) . . . . ?
N12 C11 C10 C9 -1(3) . . . . ?
O4 C8 C9 C10 -55(5) . . . . ?
O4 C8 C9 C14 129(3) . . . . ?
O3 Fe1 O1 Fe1 143.9(7) . . . 7_565 ?
O3 Fe1 O1 Fe2 -38.5(7) . . . . ?
O3 C1 C2 C3 175(3) . . . . ?
O3 C1 C2 C7 -9(5) . . . . ?
O2 C1 C2 C3 -2(5) . . . . ?
O2 C1 C2 C7 174(3) . . . . ?
C15 C16 C17A C18A -175(2) . . . . ?
C15 C16 C17B C18B 178(2) . . . . ?
C8 C9 C10 C11 -176(2) . . . . ?
C8 C9 C14 C13 179(2) . . . . ?
C20 C21 C22 C23 172.7(10) . . . . ?
C21 C22 C23 N24 -1.5(17) . . . . ?
C9 C14 C13 N12 -5(3) . . . . ?
C1 C2 C3 C4 175(3) . . . . ?
C1 C2 C7 C6 -175(3) . . . . ?
C22 C21 C22 C23 -4.6(18) 7_565 . . . ?
C23 N24 C23 C22 7(2) 7_565 . . . ?
C16 C17A C18A N19 -2(4) . . . . ?
C16 C17B C18B N19 -5(5) . . . . ?
C17A C16 C17B C18B 5(4) . . . . ?
C17A C18A N19 C18B 3(4) . . . . ?
C18A N19 C18B C17B 0(5) . . . . ?
C2 C3 C4 N5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 N5 C6 0.0 . . . . ?
C4 N5 C6 C7 0.0 . . . . ?
N5 C6 C7 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C11 N12 C13 C14 4(3) . . . . ?
C10 C9 C14 C13 3(3) . . . . ?
C14 C9 C10 C11 0(3) . . . . ?
C13 N12 C11 C10 -1(3) . . . . ?
O5A Fe1 O1 Fe1 -138.5(7) . . . 7_565 ?
O5A Fe1 O1 Fe2 39.1(7) . . . . ?
O5A C8A C9A C14A 22(5) . . . . ?
O5A C8A C9A C10A -164(3) . . . . ?
O4A C8A C9A C14A -133(3) . . . . ?
O4A C8A C9A C10A 41(6) . . . . ?
C8A C9A C10A C11A -174(3) . . . . ?
C14A C9A C10A C11A 0.0 . . . . ?
C9A C14A C13A N12A 0.0 . . . . ?
C9A C10A C11A N12A 0.0 . . . . ?
C10A C11A N12A Fe1 -179.2(13) . . . 2_564 ?
C10A C11A N12A C13A 0.0 . . . . ?
C11A N12A C13A C14A 0.0 . . . . ?
C13A C14A C9A C8A 175(3) . . . . ?
C13A C14A C9A C10A 0.0 . . . . ?
O3A Fe1 O1 Fe1 129.1(6) . . . 7_565 ?
O3A Fe1 O1 Fe2 -53.3(6) . . . . ?
O3A C1A C2A C3A -175(2) . . . . ?
O3A C1A C2A C7A 9(4) . . . . ?
O2A C1A C2A C3A -1(4) . . . . ?
O2A C1A C2A C7A -176(2) . . . . ?
C1A C2A C7A C6A 176(2) . . . . ?
N5A C4A C3A C2A 0.0 . . . . ?
C4A N5A C6A C7A 0.0 . . . . ?
C4A C3A C2A C1A -176(2) . . . . ?
C4A C3A C2A C7A 0.0 . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C2A C7A C6A N5A 0.0 . . . . ?
C6A N5A C4A C3A 0.0 . . . . ?
O9 C1B N1 C1C -177.8 . . . . ?
O9 C1B N1 C1D 0.0 . . . . ?
O9A C5 N1A C12 180.0 . . . . ?
O9A C5 N1A C1E 0.0 . . . . ?
C17B C16 C17A C18A -2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.079
_oxdiff_exptl_absorpt_empirical_full_min 0.942
####################################################################### 
# 
# 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_sx1050
_database_code_depnum_ccdc_archive 'CCDC 2237339'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Fe3 N6 O13, 1.55(C1 S2)'
_chemical_formula_sum            'C37.56 H24 Fe3 N6 O13 S3.11'
_chemical_formula_weight         1034.54
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   20.5085(19)
_cell_length_b                   19.1512(7)
_cell_length_c                   11.5528(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4537.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2507
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      69.0760
_cell_measurement_theta_min      4.3200
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    9.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16030
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         4.312
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00   7.00   0.50   30.00    --  -46.37  41.00-153.00   98
  2  ω     36.00  89.00   0.50   30.00    --   46.37  41.00-153.00  106
  3  ω   -173.00 -79.00   0.50   60.00    -- -103.00-120.00-170.00  188
  4  ω    109.00 178.00   0.50   60.00    --  105.57  81.00  26.00  138
  5  ω    -16.00  11.00   0.50   30.00    --  -46.37  19.00 -60.00   54
  6  ω    -13.00  29.00   0.50   30.00    --  -46.37  19.00 -90.00   84
  7  ω     74.00 107.00   0.50   30.00    --   46.37 155.00  70.00   66
  8  ω   -174.00-100.00   0.50   60.00    -- -103.00 -30.00 -90.00  148
  9  ω    -59.00 -32.00   0.50   60.00    -- -103.00  61.00-120.00   54
 10  ω     51.00  76.00   0.50   60.00    --  105.57 -61.00-120.00   50
 11  ω    134.00 161.00   0.50   60.00    --  105.57   0.00-180.00   54
 12  ω     36.00  74.00   0.50   60.00    --  105.57 -61.00  90.00   76
 13  ω     35.00  63.00   0.50   60.00    --  105.57 -61.00  60.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2767
_reflns_number_total             4289
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.1821
_refine_ls_R_factor_gt           0.1406
_refine_ls_restrained_S_all      1.038
_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)+(0.1176P)²+96.8975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3414
_refine_ls_wR_factor_ref         0.3644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 S2G-C1G = S3G-C1G
 1.57 with sigma of 0.02
 S5G-C4G = S6G-C4G
 1.57 with sigma of 0.02
 C35-C50 \\sim C50-C39
 with sigma of 0.02
 C35-C34 \\sim C29-C28
 with sigma of 0.02
 C50-C39 \\sim C50-C33
 with sigma of 0.04
 C36-C34 \\sim C30-C28
 with sigma of 0.04
 C39-C38 \\sim C33-C32
 with sigma of 0.02
 C36-C38 \\sim C30-C32
 with sigma of 0.04
 N18-C17 \\sim N24-C23
 with sigma of 0.02
 C34-C39 \\sim C28-C33
 with sigma of 0.02
 C35-C39 \\sim C29-C33
 with sigma of 0.04
 C34-C38 \\sim C28-C32
 with sigma of 0.04
 C50-C34 \\sim C50-C28
 with sigma of 0.02
 C50-C35 \\sim C50-C29
 with sigma of 0.04
 N37-C36 \\sim N31-C30
 with sigma of 0.02
 N37-C35 \\sim N31-C29
 with sigma of 0.04
 N37-C38 \\sim N31-C32
 with sigma of 0.02
 N37-C39 \\sim N31-C33
 with sigma of 0.04
 C36-C35 \\sim C30-C29
 with sigma of 0.02
 C16-C20 \\sim C22-C26
 with sigma of 0.04
 N18-C19 \\sim N24-C25
 with sigma of 0.02
 C15-C14 \\sim C21-C14
 with sigma of 0.02
 C15-C16 \\sim C21-C22
 with sigma of 0.02
 C15-C20 \\sim C21-C26
 with sigma of 0.02
 C14-C16 \\sim C14-C22
 with sigma of 0.04
 C16-C17 \\sim C22-C23
 with sigma of 0.02
 C15-C19 \\sim C21-C25
 with sigma of 0.04
 C14-C20 \\sim C14-C26
 with sigma of 0.04
 C20-C19 \\sim C26-C25
 with sigma of 0.02
 C17-C19 \\sim C23-C25
 with sigma of 0.04
 N18-C16 \\sim N24-C22
 with sigma of 0.04
 N18-C20 \\sim N24-C26
 with sigma of 0.04
 C15-C17 \\sim C21-C23
 with sigma of 0.04
 C2-C7 \\sim C8-C13
 with sigma of 0.02
 C3-C1 \\sim C9-C1
 with sigma of 0.04
 C2-C3 \\sim C8-C9
 with sigma of 0.02
 C2-C1 \\sim C8-C1
 with sigma of 0.02
 C7-C1 \\sim C13-C1
 with sigma of 0.04
 C2-C6 \\sim C8-C12
 with sigma of 0.04
 C7-C3 \\sim C13-C9
 with sigma of 0.04
 C2-C4 \\sim C8-C10
 with sigma of 0.04
 C7-N5 \\sim C13-N11
 with sigma of 0.04
 C6-C4 \\sim C12-C10
 with sigma of 0.04
 C7-C6 \\sim C13-C12
 with sigma of 0.02
 N5-C3 \\sim N11-C9
 with sigma of 0.04
 C6-N5 \\sim C12-N11
 with sigma of 0.02
 N5-C4 \\sim N11-C10
 with sigma of 0.02
 C4-C3 \\sim C10-C9
 with sigma of 0.02
 C21-O5 \\sim C21-O4 \\sim O5-O4
 with sigma of 0.04
 O5-C27 \\sim O7-C14 \\sim O6-C14 \\sim O4-C27
 with sigma of 0.02
 C27-C21 \\sim C14-C15
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C34 \\sim C39 \\sim C38 \\sim N37 \\sim C36 \\sim C35: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
N37 \\sim C36 \\sim C35 \\sim C34 \\sim C39 \\sim C38: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C14 \\sim C27: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
N44 \\sim C43 \\sim C42 \\sim C41: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
S3G \\sim C1G \\sim S2G: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
N37 \\sim C36 \\sim C35 \\sim C34 \\sim C39 \\sim C38 \\sim N31 \\sim C30 \\sim
C29 \\sim C28 \\sim C33 \\sim C32: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
S5G \\sim C4G \\sim S6G: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
O6 \\sim O7 \\sim C14 \\sim O5 \\sim O4: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
O4 \\sim O6 \\sim O5 \\sim O7: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(O6) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
3. Rigid body (RIGU) restrains
 O4, O5, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N31, C30, C29, C28, C33, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N37, C36, C35, C34, C39, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N18, C15, C16, C20, C17, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N24, C21, C22, C26, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C13, C12, N11, C10, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C7, C6, N5, C4, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43, N44, C42, C41
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O6, O7, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N24)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C26)=Sof(H26)=Sof(C23)=Sof(H23)=
 Sof(C25)=Sof(H25)=Sof(O5)=Sof(C27)=Sof(O4)=1-FVAR(1)
 Sof(O6)=Sof(O7)=Sof(C14)=Sof(C16)=Sof(H16)=Sof(C15)=Sof(C20)=Sof(H20)=
 Sof(C19)=Sof(H19)=Sof(N18)=Sof(C17)=Sof(H17)=FVAR(1)
 Sof(C8)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=Sof(N11)=Sof(C10)=Sof(H10)=
 Sof(C9)=Sof(H9)=1-FVAR(2)
 Sof(C2)=Sof(C7)=Sof(H7)=Sof(C6)=Sof(H6)=Sof(N5)=Sof(C4)=Sof(H4)=Sof(C3)=
 Sof(H3)=FVAR(2)
 Sof(S3G)=Sof(S2G)=Sof(C1G)=0.5*FVAR(4)
 Sof(S5G)=Sof(S6G)=Sof(C4G)=FVAR(4)
 Sof(N31)=Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)=Sof(C28)=Sof(C33)=Sof(H33)=
 Sof(C32)=Sof(H32)=0.5*(1-FVAR(6))
 Sof(N37)=Sof(C36)=Sof(H36)=Sof(C35)=Sof(H35)=Sof(C34)=Sof(C39)=Sof(H39)=
 Sof(C38)=Sof(H38)=0.5*FVAR(6)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3), C43(H43), C42(H42), C16(H16), C20(H20),
 C19(H19), C17(H17), C36(H36), C35(H35), C39(H39), C38(H38), C22(H22), C26(H26),
  C23(H23), C25(H25), C13(H13), C12(H12), C10(H10), C9(H9), C30(H30), C29(H29),
 C33(H33), C32(H32)
5.b Fitted hexagon refined as free rotating group:
 C2(C7,C6,N5,C4,C3), C16(C15,C20,C19,N18,C17), N37(C36,C35,C34,C39,C38),
 C8(C13,C12,N11,C10,C9), N31(C30,C29,C28,C33,C32)
;
_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
Fe1 Fe 0.64810(16) 0.250000 0.13904(19) 0.0399(8) Uani 1 2 d S T P . .
Fe2 Fe 0.68642(12) 0.33488(9) 0.37922(14) 0.0463(7) Uani 1 1 d . . . . .
O1 O 0.6719(6) 0.250000 0.2985(9) 0.040(3) Uani 1 2 d S T P A .
O8 O 0.6446(6) 0.3086(4) 0.5353(7) 0.057(3) Uani 1 1 d . . . . .
O6 O 0.7015(13) 0.3317(14) 0.097(2) 0.041(5) Uani 0.475(14) 1 d D U P A 1
O2 O 0.5781(6) 0.3261(6) 0.1591(7) 0.080(4) Uani 1 1 d . . . . .
N44 N 0.6233(9) 0.250000 0.9528(11) 0.044(4) Uani 1 2 d S TU P . .
O3 O 0.6029(7) 0.3801(6) 0.3244(11) 0.098(5) Uani 1 1 d . . . . .
O9 O 0.7724(6) 0.3084(6) 0.4491(11) 0.081(4) Uani 1 1 d . . . . .
O7 O 0.7562(13) 0.3745(11) 0.2504(15) 0.045(5) Uani 0.475(14) 1 d D U P A 1
C41 C 0.6280(11) 0.250000 0.7076(13) 0.047(4) Uani 1 2 d S TU P . .
S3G S 0.8638(8) 0.250000 0.1973(14) 0.214(11) Uani 0.90(3) 2 d DS TU P . .
C14 C 0.742(2) 0.3756(15) 0.1426(18) 0.044(5) Uani 0.475(14) 1 d D U P A 1
C50 C 0.7979(12) 0.250000 0.4775(19) 0.066(6) Uani 1 2 d DS T P . .
C2 C 0.5126(10) 0.4211(11) 0.2210(17) 0.049(9) Uani 0.49(3) 1 d DG . P B 1
C7 C 0.4932(13) 0.4381(16) 0.1092(14) 0.101(18) Uani 0.49(3) 1 d DG . P B 1
H7 H 0.514661 0.417655 0.044649 0.121 Uiso 0.49(3) 1 calc R U P B 1
C6 C 0.4425(14) 0.4851(16) 0.0917(16) 0.105(18) Uani 0.49(3) 1 d DG . P B 1
H6 H 0.429295 0.496771 0.015328 0.126 Uiso 0.49(3) 1 calc R U P B 1
N5 N 0.4112(11) 0.5151(13) 0.186(2) 0.091(15) Uani 0.49(3) 1 d DG . P B 1
C4 C 0.4305(12) 0.4981(14) 0.2979(17) 0.089(14) Uani 0.49(3) 1 d DG . P B 1
H4 H 0.409090 0.518584 0.362434 0.107 Uiso 0.49(3) 1 calc R U P B 1
C3 C 0.4812(12) 0.4511(12) 0.3153(14) 0.061(9) Uani 0.49(3) 1 d DG . P B 1
H3 H 0.494456 0.439468 0.391758 0.073 Uiso 0.49(3) 1 calc R U P B 1
C1 C 0.5691(9) 0.3738(7) 0.2348(11) 0.058(4) Uani 1 1 d D . . . .
C40 C 0.6378(10) 0.250000 0.5789(18) 0.049(5) Uani 1 2 d S T P . .
C43 C 0.6234(8) 0.3090(6) 0.8924(9) 0.047(3) Uani 1 1 d . U . . .
H43 H 0.622372 0.351822 0.933933 0.057 Uiso 1 1 calc R U . . .
C42 C 0.6251(8) 0.3122(6) 0.7702(9) 0.050(3) Uani 1 1 d . U . . .
H42 H 0.624315 0.355927 0.731351 0.060 Uiso 1 1 calc R U . . .
S5G S 0.7972(9) 0.2925(10) 0.8669(16) 0.107(7) Uani 0.327(13) 1 d D U P C -1
S2G S 0.9871(10) 0.250000 0.0537(17) 0.302(15) Uani 0.90(3) 2 d DS TU P . .
S6G S 0.8894(11) 0.4201(9) 0.8298(19) 0.119(8) Uani 0.327(13) 1 d D U P C -1
C16 C 0.7501(11) 0.5080(8) 0.1373(10) 0.046(8) Uani 0.475(14) 1 d DG . P A 1
H16 H 0.735887 0.509349 0.215532 0.055 Uiso 0.475(14) 1 calc R U P A 1
C15 C 0.7539(12) 0.4445(7) 0.0793(13) 0.036(9) Uani 0.475(14) 1 d DG . P A 1
C20 C 0.7747(11) 0.4425(6) -0.0352(13) 0.041(7) Uani 0.475(14) 1 d DG . P A 1
H20 H 0.777266 0.399126 -0.074805 0.049 Uiso 0.475(14) 1 calc R U P A 1
C19 C 0.7917(11) 0.5039(8) -0.0916(11) 0.060(10) Uani 0.475(14) 1 d DG . P A 1
H19 H 0.805939 0.502565 -0.169841 0.072 Uiso 0.475(14) 1 calc R U P A 1
N18 N 0.7879(12) 0.5674(7) -0.0336(14) 0.046(9) Uani 0.475(14) 1 d DG . P A 1
C17 C 0.7671(11) 0.5694(6) 0.0808(13) 0.051(8) Uani 0.475(14) 1 d DG . P A 1
H17 H 0.764560 0.612790 0.120494 0.061 Uiso 0.475(14) 1 calc R U P A 1
N37 N 0.9688(17) 0.267(3) 0.679(3) 0.166(15) Uiso 0.398(18) 1 d DG U P D -1
C36 C 0.9481(19) 0.323(3) 0.613(4) 0.164(16) Uiso 0.398(18) 1 d DG U P D -1
H36 H 0.972032 0.365530 0.613435 0.197 Uiso 0.398(18) 1 calc R U P D -1
C35 C 0.8925(19) 0.3171(19) 0.544(4) 0.160(15) Uiso 0.398(18) 1 d DG U P D -1
H35 H 0.878381 0.355557 0.498920 0.192 Uiso 0.398(18) 1 calc R U P D -1
C34 C 0.8575(17) 0.2550(16) 0.543(4) 0.153(14) Uiso 0.398(18) 1 d DG U P D -1
C39 C 0.878(2) 0.1987(19) 0.610(4) 0.158(16) Uiso 0.398(18) 1 d DG U P D -1
H39 H 0.854210 0.156269 0.608906 0.190 Uiso 0.398(18) 1 calc R U P D -1
C38 C 0.934(2) 0.205(3) 0.678(4) 0.170(16) Uiso 0.398(18) 1 d DG U P D -1
H38 H 0.947860 0.166241 0.723423 0.204 Uiso 0.398(18) 1 calc R U P D -1
C1G C 0.9291(17) 0.250000 0.136(4) 0.228(17) Uani 0.90(3) 2 d DS TU P . .
N24 N 0.7980(14) 0.5633(11) -0.0339(19) 0.048(7) Uani 0.525(14) 1 d D . P A 2
C21 C 0.7617(13) 0.4394(11) 0.0792(19) 0.049(8) Uani 0.525(14) 1 d D . P A 2
C22 C 0.8197(13) 0.4724(12) 0.107(2) 0.063(8) Uani 0.525(14) 1 d D . P A 2
H22 H 0.846323 0.454148 0.167137 0.075 Uiso 0.525(14) 1 calc R U P A 2
C26 C 0.7221(13) 0.4687(13) -0.006(2) 0.065(8) Uani 0.525(14) 1 d D . P A 2
H26 H 0.682711 0.445923 -0.027182 0.078 Uiso 0.525(14) 1 calc R U P A 2
C23 C 0.8392(13) 0.5323(12) 0.047(2) 0.063(7) Uani 0.525(14) 1 d D . P A 2
H23 H 0.880809 0.552109 0.062365 0.076 Uiso 0.525(14) 1 calc R U P A 2
C25 C 0.7395(13) 0.5305(12) -0.061(2) 0.059(7) Uani 0.525(14) 1 d D . P A 2
H25 H 0.711129 0.550543 -0.116570 0.070 Uiso 0.525(14) 1 calc R U P A 2
C8 C 0.5168(10) 0.4230(10) 0.2085(19) 0.068(12) Uani 0.51(3) 1 d DG . P B 2
C13 C 0.4667(12) 0.4057(9) 0.133(2) 0.098(15) Uani 0.51(3) 1 d DG . P B 2
H13 H 0.466612 0.361439 0.095411 0.117 Uiso 0.51(3) 1 calc R U P B 2
C12 C 0.4169(10) 0.4532(12) 0.111(2) 0.077(11) Uani 0.51(3) 1 d DG . P B 2
H12 H 0.382752 0.441310 0.058896 0.092 Uiso 0.51(3) 1 calc R U P B 2
N11 N 0.4171(10) 0.5179(10) 0.165(2) 0.092(14) Uani 0.51(3) 1 d DG . P B 2
C10 C 0.4671(11) 0.5353(8) 0.241(2) 0.067(9) Uani 0.51(3) 1 d DG . P B 2
H10 H 0.467264 0.579539 0.278127 0.081 Uiso 0.51(3) 1 calc R U P B 2
C9 C 0.5169(10) 0.4878(10) 0.263(2) 0.068(10) Uani 0.51(3) 1 d DG . P B 2
H9 H 0.551124 0.499669 0.314644 0.082 Uiso 0.51(3) 1 calc R U P B 2
C4G C 0.847(3) 0.352(3) 0.836(6) 0.120(15) Uani 0.327(13) 1 d D U P C -1
O5 O 0.7197(12) 0.3893(9) 0.2519(13) 0.045(5) Uani 0.525(14) 1 d D U P A 2
C27 C 0.729(2) 0.3790(11) 0.1439(15) 0.045(7) Uani 0.525(14) 1 d D U P A 2
O4 O 0.7216(12) 0.3237(12) 0.083(2) 0.041(4) Uani 0.525(14) 1 d D U P A 2
N31 N 0.996(3) 0.291(9) 0.553(18) 0.164(17) Uiso 0.102(18) 1 d DG U P D -2
C30 C 0.971(3) 0.305(10) 0.443(17) 0.164(18) Uiso 0.102(18) 1 d DG U P D -2
H30 H 0.999231 0.322405 0.384751 0.196 Uiso 0.102(18) 1 calc R U P D -2
C29 C 0.906(4) 0.293(9) 0.419(12) 0.158(17) Uiso 0.102(18) 1 d DG U P D -2
H29 H 0.888931 0.302937 0.344204 0.190 Uiso 0.102(18) 1 calc R U P D -2
C28 C 0.865(3) 0.267(12) 0.505(9) 0.158(16) Uiso 0.102(18) 1 d DG U P D -2
C33 C 0.889(5) 0.253(15) 0.615(10) 0.161(14) Uiso 0.102(18) 1 d DG U P D -2
H33 H 0.860923 0.235636 0.673077 0.193 Uiso 0.102(18) 1 calc R U P D -2
C32 C 0.955(5) 0.265(13) 0.639(15) 0.164(15) Uiso 0.102(18) 1 d DG U P D -2
H32 H 0.971224 0.255102 0.713627 0.197 Uiso 0.102(18) 1 calc R U P D -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.906(11) . ?
Fe1 O6 1.97(3) . ?
Fe1 O6 1.97(3) 7_565 ?
Fe1 O2 2.058(10) 7_565 ?
Fe1 O2 2.058(10) . ?
Fe1 N44 2.211(13) 1_554 ?
Fe1 O4 2.17(2) . ?
Fe1 O4 2.17(2) 7_565 ?
Fe2 O1 1.897(6) . ?
Fe2 O8 2.058(8) . ?
Fe2 O3 2.021(12) . ?
Fe2 O9 2.005(14) . ?
Fe2 O7 2.20(2) . ?
Fe2 N18 2.19(3) 2_665 ?
Fe2 N24 2.216(19) 2_665 ?
Fe2 O5 1.927(18) . ?
O8 C40 1.239(11) . ?
O6 C14 1.288(16) . ?
O2 C1 1.278(16) . ?
N44 C43 1.329(13) . ?
N44 C43 1.329(13) 7_565 ?
O3 C1 1.252(17) . ?
O9 C50 1.277(17) . ?
O7 C14 1.282(15) . ?
C41 C40 1.50(2) . ?
C41 C42 1.395(14) . ?
C41 C42 1.395(14) 7_565 ?
S3G C1G 1.516(17) . ?
C14 C15 1.53(2) . ?
C50 C34 1.44(3) . ?
C50 C28 1.44(4) . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.48(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 N5 1.3900 . ?
N5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C1 C8 1.461(19) . ?
C43 H43 0.9500 . ?
C43 C42 1.413(15) . ?
C42 H42 0.9500 . ?
S5G C4G 1.575(18) . ?
S2G C1G 1.521(17) . ?
S6G C4G 1.564(18) . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C16 C17 1.3900 . ?
C15 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 N18 1.3900 . ?
N18 C17 1.3900 . ?
C17 H17 0.9500 . ?
N37 C36 1.3900 . ?
N37 C38 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
N24 C23 1.395(18) . ?
N24 C25 1.391(18) . ?
C21 C22 1.383(18) . ?
C21 C26 1.395(18) . ?
C21 C27 1.53(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(17) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(17) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C8 C13 1.3900 . ?
C8 C9 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 N11 1.3900 . ?
N11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
O5 C27 1.279(14) . ?
C27 O4 1.285(15) . ?
N31 C30 1.3900 . ?
N31 C32 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 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
O1 Fe1 O6 95.5(9) . 7_565 ?
O1 Fe1 O6 95.5(9) . . ?
O1 Fe1 O2 94.0(4) . 7_565 ?
O1 Fe1 O2 94.0(4) . . ?
O1 Fe1 N44 178.5(6) . 1_554 ?
O1 Fe1 O4 96.5(7) . . ?
O1 Fe1 O4 96.5(7) . 7_565 ?
O6 Fe1 O6 105.1(16) 7_565 . ?
O6 Fe1 O2 167.8(10) . 7_565 ?
O6 Fe1 O2 167.8(10) 7_565 . ?
O6 Fe1 O2 81.6(9) 7_565 7_565 ?
O6 Fe1 O2 81.6(9) . . ?
O6 Fe1 N44 83.6(9) . 1_554 ?
O6 Fe1 N44 83.6(9) 7_565 1_554 ?
O6 Fe1 O4 93.2(8) . 7_565 ?
O6 Fe1 O4 11.9(12) 7_565 7_565 ?
O2 Fe1 O2 90.1(8) 7_565 . ?
O2 Fe1 N44 87.1(4) . 1_554 ?
O2 Fe1 N44 87.1(4) 7_565 1_554 ?
O2 Fe1 O4 93.3(8) . . ?
O2 Fe1 O4 168.7(6) . 7_565 ?
O2 Fe1 O4 93.3(8) 7_565 7_565 ?
O2 Fe1 O4 168.7(6) 7_565 . ?
O4 Fe1 O4 81.4(12) . 7_565 ?
O1 Fe2 O8 99.0(4) . . ?
O1 Fe2 O3 94.6(5) . . ?
O1 Fe2 O9 96.8(5) . . ?
O1 Fe2 O7 93.7(6) . . ?
O1 Fe2 N18 175(2) . 2_665 ?
O1 Fe2 N24 177.4(7) . 2_665 ?
O1 Fe2 O5 98.3(6) . . ?
O8 Fe2 O7 161.4(6) . . ?
O8 Fe2 N18 84.6(13) . 2_665 ?
O8 Fe2 N24 83.0(6) . 2_665 ?
O3 Fe2 O8 91.5(6) . . ?
O3 Fe2 O7 101.0(8) . . ?
O3 Fe2 N18 88.9(18) . 2_665 ?
O3 Fe2 N24 83.5(8) . 2_665 ?
O9 Fe2 O8 87.2(5) . . ?
O9 Fe2 O3 168.5(4) . . ?
O9 Fe2 O7 77.7(7) . . ?
O9 Fe2 N18 79.6(18) . 2_665 ?
O9 Fe2 N24 85.0(8) . 2_665 ?
O7 Fe2 N24 84.8(8) . 2_665 ?
N18 Fe2 O7 82.0(16) 2_665 . ?
N18 Fe2 N24 6(2) 2_665 2_665 ?
O5 Fe2 O8 161.4(6) . . ?
O5 Fe2 O3 80.2(9) . . ?
O5 Fe2 O9 97.6(8) . . ?
Fe2 O1 Fe1 121.0(3) . . ?
Fe2 O1 Fe1 121.0(3) 7_565 . ?
Fe2 O1 Fe2 117.9(6) 7_565 . ?
C40 O8 Fe2 128.7(10) . . ?
C14 O6 Fe1 140(2) . . ?
C1 O2 Fe1 133.2(10) . . ?
C43 N44 Fe1 120.7(7) 7_565 1_556 ?
C43 N44 Fe1 120.7(7) . 1_556 ?
C43 N44 C43 116.6(13) 7_565 . ?
C1 O3 Fe2 133.4(11) . . ?
C50 O9 Fe2 133.2(13) . . ?
C14 O7 Fe2 121(2) . . ?
C42 C41 C40 121.3(7) 7_565 . ?
C42 C41 C40 121.3(7) . . ?
C42 C41 C42 117.4(14) . 7_565 ?
O6 C14 C15 118(2) . . ?
O7 C14 O6 122(2) . . ?
O7 C14 C15 116.1(18) . . ?
O9 C50 O9 122(2) 7_565 . ?
O9 C50 C34 115.1(16) . . ?
O9 C50 C34 122.7(17) 7_565 . ?
O9 C50 C28 104(9) . . ?
O9 C50 C28 130(10) 7_565 . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 117.9(13) . . ?
C3 C2 C1 122.0(13) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 N5 120.0 . . ?
N5 C6 H6 120.0 . . ?
C4 N5 C6 120.0 . . ?
N5 C4 H4 120.0 . . ?
C3 C4 N5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
O2 C1 C2 118.5(14) . . ?
O2 C1 C8 115.2(14) . . ?
O3 C1 O2 123.7(15) . . ?
O3 C1 C2 117.6(14) . . ?
O3 C1 C8 121.1(14) . . ?
O8 C40 O8 130.0(19) . 7_565 ?
O8 C40 C41 114.7(9) . . ?
O8 C40 C41 114.7(9) 7_565 . ?
N44 C43 H43 117.9 . . ?
N44 C43 C42 124.2(11) . . ?
C42 C43 H43 117.9 . . ?
C41 C42 C43 118.8(11) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C15 C14 121.0(15) . . ?
C20 C15 C14 118.8(16) . . ?
C20 C15 C16 120.0 . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
N18 C19 C20 120.0 . . ?
N18 C19 H19 120.0 . . ?
C19 N18 Fe2 120.8(9) . 2_664 ?
C19 N18 C17 120.0 . . ?
C17 N18 Fe2 119.2(9) . 2_664 ?
C16 C17 H17 120.0 . . ?
N18 C17 C16 120.0 . . ?
N18 C17 H17 120.0 . . ?
C36 N37 C38 120.0 . . ?
N37 C36 H36 120.0 . . ?
N37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 C50 120.0(8) . . ?
C35 C34 C39 120.0 . . ?
C39 C34 C50 119.9(8) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
N37 C38 H38 120.0 . . ?
C39 C38 N37 120.0 . . ?
C39 C38 H38 120.0 . . ?
S3G C1G S2G 169(5) . . ?
C25 N24 C23 118.7(17) . . ?
C22 C21 C26 118.8(16) . . ?
C22 C21 C27 127(2) . . ?
C26 C21 C27 113(2) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(18) . . ?
C23 C22 H22 119.8 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(19) . . ?
C25 C26 H26 119.5 . . ?
N24 C23 C22 120.5(19) . . ?
N24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
N24 C25 H25 119.8 . . ?
C26 C25 N24 120.4(19) . . ?
C26 C25 H25 119.8 . . ?
C13 C8 C1 121.3(13) . . ?
C13 C8 C9 120.0 . . ?
C9 C8 C1 118.7(13) . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 N11 120.0 . . ?
N11 C12 H12 120.0 . . ?
C10 N11 C12 120.0 . . ?
N11 C10 H10 120.0 . . ?
N11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
S6G C4G S5G 167(5) . . ?
C27 O5 Fe2 135.7(14) . . ?
O5 C27 C21 115.4(15) . . ?
O5 C27 O4 130.2(18) . . ?
O4 C27 C21 114.1(17) . . ?
C27 O4 Fe1 117.3(18) . . ?
C30 N31 C32 120.00(7) . . ?
N31 C30 H30 120.0 . . ?
N31 C30 C29 120.00(6) . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 C50 120(3) . . ?
C29 C28 C33 120.0 . . ?
C33 C28 C50 120(3) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
N31 C32 H32 120.0 . . ?
C33 C32 N31 120.00(5) . . ?
C33 C32 H32 120.0 . . ?

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 O6 C14 O7 -2(8) . . . . ?
Fe1 O6 C14 C15 -161(2) . . . . ?
Fe1 O2 C1 O3 -5(3) . . . . ?
Fe1 O2 C1 C2 179.2(14) . . . . ?
Fe1 O2 C1 C8 172.8(15) . . . . ?
Fe1 N44 C43 C42 162.8(13) 1_556 . . . ?
Fe2 O8 C40 O8 -12(3) . . . 7_565 ?
Fe2 O8 C40 C41 159.1(13) . . . . ?
Fe2 O3 C1 O2 10(3) . . . . ?
Fe2 O3 C1 C2 -175.0(15) . . . . ?
Fe2 O3 C1 C8 -168.5(16) . . . . ?
Fe2 O9 C50 O9 10(4) . . . 7_565 ?
Fe2 O9 C50 C34 -170(2) . . . . ?
Fe2 O9 C50 C28 171(5) . . . . ?
Fe2 O7 C14 O6 -29(6) . . . . ?
Fe2 O7 C14 C15 131(3) . . . . ?
Fe2 N18 C17 C16 179.4(17) 2_664 . . . ?
Fe2 N24 C23 C22 172(2) 2_664 . . . ?
Fe2 N24 C25 C26 -176(2) 2_664 . . . ?
Fe2 O5 C27 C21 -176(2) . . . . ?
Fe2 O5 C27 O4 -3(7) . . . . ?
O8 Fe2 O1 Fe1 141.2(7) . . . . ?
O8 Fe2 O1 Fe2 -42.1(8) . . . 7_565 ?
O6 C14 C15 C16 130(3) . . . . ?
O6 C14 C15 C20 -55(5) . . . . ?
O2 C1 C8 C13 22(2) . . . . ?
O2 C1 C8 C9 -159.1(16) . . . . ?
N44 C43 C42 C41 -1(3) . . . . ?
O3 Fe2 O1 Fe1 48.9(8) . . . . ?
O3 Fe2 O1 Fe2 -134.4(8) . . . 7_565 ?
O3 C1 C8 C13 -159.6(17) . . . . ?
O3 C1 C8 C9 19(3) . . . . ?
O9 Fe2 O1 Fe1 -130.6(8) . . . . ?
O9 Fe2 O1 Fe2 46.1(8) . . . 7_565 ?
O9 C50 C34 C35 162(2) 7_565 . . . ?
O9 C50 C34 C35 -18(4) . . . . ?
O9 C50 C34 C39 -21(4) 7_565 . . . ?
O9 C50 C34 C39 159(3) . . . . ?
O9 C50 C28 C29 -64(16) . . . . ?
O9 C50 C28 C29 95(15) 7_565 . . . ?
O9 C50 C28 C33 -80(11) 7_565 . . . ?
O9 C50 C28 C33 121(10) . . . . ?
O7 Fe2 O1 Fe1 -52.5(9) . . . . ?
O7 Fe2 O1 Fe2 124.2(9) . . . 7_565 ?
O7 C14 C15 C16 -30(5) . . . . ?
O7 C14 C15 C20 144(3) . . . . ?
C14 C15 C20 C19 -174(3) . . . . ?
C50 C34 C39 C38 -177(4) . . . . ?
C50 C28 C33 C32 175(18) . . . . ?
C2 C7 C6 N5 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 O2 -33(2) . . . . ?
C7 C2 C1 O3 151.3(18) . . . . ?
C7 C6 N5 C4 0.0 . . . . ?
C6 N5 C4 C3 0.0 . . . . ?
N5 C4 C3 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C1 O2 150.1(19) . . . . ?
C3 C2 C1 O3 -25(3) . . . . ?
C1 C2 C7 C6 -177(2) . . . . ?
C1 C2 C3 C4 177(2) . . . . ?
C1 C8 C13 C12 179(2) . . . . ?
C1 C8 C9 C10 -179(2) . . . . ?
C40 C41 C42 C43 -172.7(18) . . . . ?
C43 N44 C43 C42 -1(3) 7_565 . . . ?
C42 C41 C40 O8 2(3) . . . . ?
C42 C41 C40 O8 174.6(18) . . . 7_565 ?
C42 C41 C40 O8 -2(3) 7_565 . . 7_565 ?
C42 C41 C40 O8 -174.6(18) 7_565 . . . ?
C42 C41 C42 C43 4(3) 7_565 . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C15 C16 C17 N18 0.0 . . . . ?
C15 C20 C19 N18 0.0 . . . . ?
C20 C19 N18 Fe2 -179.4(17) . . . 2_664 ?
C20 C19 N18 C17 0.0 . . . . ?
C19 N18 C17 C16 0.0 . . . . ?
C17 C16 C15 C14 174(3) . . . . ?
C17 C16 C15 C20 0.0 . . . . ?
N37 C36 C35 C34 0.0 . . . . ?
C36 N37 C38 C39 0.0 . . . . ?
C36 C35 C34 C50 177(4) . . . . ?
C36 C35 C34 C39 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C34 C39 C38 N37 0.0 . . . . ?
C38 N37 C36 C35 0.0 . . . . ?
C21 C22 C23 N24 6(4) . . . . ?
C21 C26 C25 N24 2(5) . . . . ?
C21 C27 O4 Fe1 -159(2) . . . . ?
C22 C21 C26 C25 -1(4) . . . . ?
C22 C21 C27 O5 54(5) . . . . ?
C22 C21 C27 O4 -120(4) . . . . ?
C26 C21 C22 C23 -3(4) . . . . ?
C26 C21 C27 O5 -116(3) . . . . ?
C26 C21 C27 O4 70(4) . . . . ?
C23 N24 C25 C26 1(4) . . . . ?
C25 N24 C23 C22 -5(4) . . . . ?
C8 C13 C12 N11 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C13 C12 N11 C10 0.0 . . . . ?
C12 N11 C10 C9 0.0 . . . . ?
N11 C10 C9 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
O5 Fe2 O1 Fe1 -31.8(11) . . . . ?
O5 Fe2 O1 Fe2 144.9(10) . . . 7_565 ?
O5 C27 O4 Fe1 28(6) . . . . ?
C27 C21 C22 C23 -172(3) . . . . ?
C27 C21 C26 C25 170(3) . . . . ?
N31 C30 C29 C28 0.0 . . . . ?
C30 N31 C32 C33 0.0 . . . . ?
C30 C29 C28 C50 -175(18) . . . . ?
C30 C29 C28 C33 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C28 C33 C32 N31 0.0 . . . . ?
C32 N31 C30 C29 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT084_sx1050              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: High wR2 value was caused by the large disordered found in the
isonicotinate ligands.  
;
_vrf_PLAT242_sx1050              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C50 Check 
RESPONSE: 
C50 is bound to a highly disordered pyridyl group, so its Ueq is much 
smaller than the neighbouring group
;
_vrf_PLAT341_sx1050              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01825 Ang.  
RESPONSE: 
Large amount of disorder caused the low C-C bond precision 
;
####################################################################### 
# 
# 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_sx1051_auto
_database_code_depnum_ccdc_archive 'CCDC 2237340'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_audit_creation_date             2023-01-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 Fe3 O16, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C12 H30 Cl Fe3 O23'
_chemical_formula_weight         745.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe3 C36 N6'
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'

_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                   13.31407(16)
_cell_length_b                   14.79814(13)
_cell_length_c                   15.13991(18)
_cell_angle_alpha                90
_cell_angle_beta                 112.0380(14)
_cell_angle_gamma                90
_cell_volume                     2764.97(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27343
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.6990
_cell_measurement_theta_min      4.3130
_shelx_estimated_absorpt_T_max   0.224
_shelx_estimated_absorpt_T_min   0.173
_exptl_absorpt_coefficient_mu    14.225
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.852
_diffrn_reflns_theta_min         3.581
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -31.00   0.50    0.30    -- -103.00  61.00 150.00   76
  2  ω    -67.00 -30.00   0.50    0.30    -- -103.00  61.00  30.00   74
  3  ω    -62.00 -32.00   0.50    0.30    -- -103.00  61.00   0.00   60
  4  ω    -62.00 -31.00   0.50    0.30    -- -103.00  61.00 -60.00   62
  5  ω    -60.00 -30.00   0.50    0.30    -- -103.00  55.00-105.00   60
  6  ω    -70.00 -32.00   0.50    0.30    -- -103.00  61.00-150.00   76
  7  ω    -41.00 -16.00   0.50    0.10    --  -46.62  55.00-105.00   50
  8  ω    -68.00 -32.00   0.50    0.30    -- -103.00  61.00 120.00   72
  9  ω    -69.00 -39.00   0.50    0.30    -- -103.00  61.00  90.00   60
 10  ω   -106.00 -81.00   0.50    0.10    --  -46.62   0.00 150.00   50
 11  ω     34.00 118.00   0.50    0.10    --   46.62  57.00  60.00  168
 12  ω     38.00  95.00   0.50    0.10    --   46.62  38.00   0.00  114
 13  ω     59.00  85.00   0.50    0.10    --   46.62  55.00-105.00   52
 14  ω    125.00 178.00   0.50    0.30    --  105.57  61.00 -30.00  106
 15  ω     96.00 166.00   0.50    0.30    --  105.57  45.00   0.00  140
 16  ω     89.00 115.00   0.50    0.30    --  105.57  61.00 -30.00   52
 17  ω    134.00 170.00   0.50    0.30    --  105.57  55.00-105.00   72
 18  ω     93.00 170.00   0.50    0.30    --  105.57  30.00-120.00  154
 19  ω     95.00 173.00   0.50    0.30    --  105.57  45.00-180.00  156
 20  ω    139.00 165.00   0.50    0.30    --  105.57   0.00-180.00   52
 21  ω    119.00 153.00   0.50    0.30    --  105.57   0.00-120.00   68
 22  ω     86.00 128.00   0.50    0.30    --  105.57 -77.00   0.00   84
 23  ω     45.00  78.00   0.50    0.30    --  105.57 -77.00   0.00   66
 24  ω    -24.00  19.00   0.50    0.10    --   46.62 -19.00 -30.00   86
 25  ω    -24.00  45.00   0.50    0.10    --   46.62 -55.00 111.00  138
 26  ω     34.00  66.00   0.50    0.30    --  105.57 -55.00 111.00   64
 27  ω     34.00  99.00   0.50    0.30    --  105.57 -95.00  60.00  130
 28  ω     84.00 109.00   0.50    0.30    --  105.57-125.00 -90.00   50
 29  ω     34.00  94.00   0.50    0.30    --  105.57 -95.00-180.00  120
 30  ω     33.00  92.00   0.50    0.10    --   46.62-125.00 -90.00  118
 31  ω   -118.00 -34.00   0.50    0.10    --  -46.62 -38.00 -60.00  168
 32  ω   -112.00 -81.00   0.50    0.30    -- -103.00 -77.00   0.00   62
 33  ω   -110.00 -85.00   0.50    0.30    -- -103.00 -77.00  30.00   50
 34  ω   -171.00 -86.00   0.50    0.30    -- -103.00 -61.00  60.00  170
 35  ω   -106.00 -81.00   0.50    0.30    -- -103.00 -77.00  60.00   50
 36  ω   -111.00 -86.00   0.50    0.30    -- -103.00 -61.00  30.00   50
 37  ω   -173.00 -94.00   0.50    0.30    -- -103.00 -61.00 -30.00  158
 38  ω   -172.00-147.00   0.50    0.30    -- -103.00 -56.00   7.96   50
 39  ω   -111.00 -86.00   0.50    0.30    -- -103.00 -61.00   0.00   50
 40  ω   -114.00 -88.00   0.50    0.30    -- -103.00 -56.00   7.96   52
 41  ω   -173.00-128.00   0.50    0.30    -- -103.00 -55.00 111.00   90
 42  ω   -116.00 -91.00   0.50    0.30    -- -103.00 -45.00   0.00   50
 43  ω   -116.00 -91.00   0.50    0.30    -- -103.00 -46.00   5.65   50
 44  ω   -117.00 -90.00   0.50    0.30    -- -103.00 -46.00  17.91   54
 45  ω   -100.00 -60.00   0.50    0.10    --  -46.62 -55.00 111.00   80
 46  ω   -169.00-143.00   0.50    0.30    -- -103.00 -45.00 -10.23   52
 47  ω   -116.00 -91.00   0.50    0.30    -- -103.00 -45.00 -10.23   50
 48  ω   -157.00 -93.00   0.50    0.30    -- -103.00 -30.00  60.00  128
 49  ω    -92.00 -13.00   0.50    0.10    --  -46.62 125.00 -90.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0640216000
_diffrn_orient_matrix_UB_12      0.0689004000
_diffrn_orient_matrix_UB_13      -0.0344741000
_diffrn_orient_matrix_UB_21      -0.0935496000
_diffrn_orient_matrix_UB_22      0.0035772000
_diffrn_orient_matrix_UB_23      -0.0981722000
_diffrn_orient_matrix_UB_31      -0.0522892000
_diffrn_orient_matrix_UB_32      0.0779510000
_diffrn_orient_matrix_UB_33      0.0350254000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5571
_reflns_number_total             5713
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5713
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.049
_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)+(0.0304P)²+2.4114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Fe3-H27A \\sim Fe3-H27B
 with sigma of 0.02
 Fe1-H32A \\sim Fe1-H32B
 with sigma of 0.02
2.a Free rotating group:
 O27(H27A,H27B), O32(H32A,H32B), O33(H33A,H33B), O34(H34A,H34B), O35(H35A,H35B)
2.b Rotating group:
 O18(H18A,H18B)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C8(H8A,H8B,
 H8C), C25(H25A,H25B,H25C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.11142(2) 0.63114(2) 0.22742(2) 0.00763(7) Uani 1 1 d D . . . .
Fe2 Fe 0.33425(2) 0.73894(2) 0.35575(2) 0.00804(7) Uani 1 1 d . . . . .
Fe3 Fe 0.34441(2) 0.57653(2) 0.21162(2) 0.00754(7) Uani 1 1 d D . . . .
Cl4 Cl 0.81332(4) 0.66896(3) 0.38035(3) 0.02221(10) Uani 1 1 d . . . . .
O5 O 0.26287(9) 0.64880(7) 0.26479(8) 0.0090(2) Uani 1 1 d . . . . .
O6 O 0.12406(9) 0.49579(8) 0.23229(9) 0.0140(2) Uani 1 1 d . . . . .
O10 O 0.22672(9) 0.56180(8) 0.08078(8) 0.0134(2) Uani 1 1 d . . . . .
O14 O 0.07565(10) 0.76385(8) 0.21550(9) 0.0151(2) Uani 1 1 d . . . . .
O18 O 0.40309(10) 0.83744(8) 0.46225(8) 0.0139(2) Uani 1 1 d . . . . .
H18A H 0.472168 0.842304 0.473986 0.021 Uiso 1 1 d R U . . .
H18B H 0.400199 0.818732 0.515887 0.021 Uiso 1 1 d R U . . .
O19 O 0.39997(9) 0.68817(8) 0.16458(8) 0.0132(2) Uani 1 1 d . . . . .
O17 O 0.22978(9) 0.84053(8) 0.28532(8) 0.0119(2) Uani 1 1 d . . . . .
O13 O 0.07981(9) 0.63107(8) 0.08625(8) 0.0137(2) Uani 1 1 d . . . . .
O22 O 0.42697(9) 0.78247(8) 0.28758(8) 0.0134(2) Uani 1 1 d . . . . .
O23 O 0.11023(10) 0.62730(9) 0.35875(9) 0.0181(3) Uani 1 1 d . . . . .
O27 O 0.43541(10) 0.50237(8) 0.15373(9) 0.0149(2) Uani 1 1 d G . . . .
H27A H 0.416041 0.479369 0.096867 0.022 Uiso 1 1 d DG U . . .
H27B H 0.505863 0.503252 0.174994 0.022 Uiso 1 1 d DG U . . .
O28 O 0.48016(9) 0.56837(8) 0.32730(8) 0.0131(2) Uani 1 1 d . . . . .
O26 O 0.25381(10) 0.71242(8) 0.44119(8) 0.0145(2) Uani 1 1 d . . . . .
O31 O 0.45628(10) 0.65823(8) 0.43663(8) 0.0143(2) Uani 1 1 d . . . . .
O9 O 0.29454(9) 0.46008(8) 0.25287(9) 0.0138(2) Uani 1 1 d . . . . .
O32 O -0.05442(9) 0.61132(8) 0.18542(8) 0.0132(2) Uani 1 1 d G . . . .
H32A H -0.099099 0.617848 0.126694 0.020 Uiso 1 1 d DG U . . .
H32B H -0.092187 0.625998 0.219335 0.020 Uiso 1 1 d DG U . . .
O33 O 0.39758(11) 0.41233(10) -0.01325(10) 0.0222(3) Uani 1 1 d G . . . .
H33A H 0.374922 0.441480 -0.067108 0.033 Uiso 1 1 d G U . . .
H33B H 0.340552 0.384028 -0.012690 0.033 Uiso 1 1 d G U . . .
O34 O 0.19639(12) 0.37762(9) -0.00265(10) 0.0223(3) Uani 1 1 d G . . . .
H34A H 0.182888 0.334802 0.030656 0.033 Uiso 1 1 d G U . . .
H34B H 0.202496 0.426133 0.031428 0.033 Uiso 1 1 d G U . . .
O35 O 0.34839(10) 1.00498(9) 0.31131(10) 0.0196(3) Uani 1 1 d G . . . .
H35A H 0.305215 1.042822 0.270712 0.029 Uiso 1 1 d G U . . .
H35B H 0.310959 0.955342 0.303042 0.029 Uiso 1 1 d G U . . .
O36 O 0.80720(12) 0.63664(9) 0.28768(10) 0.0245(3) Uani 1 1 d . . . . .
O37 O 0.84543(14) 0.59589(11) 0.44691(12) 0.0371(4) Uani 1 1 d . . . . .
O38 O 0.70833(16) 0.70239(12) 0.37067(14) 0.0434(4) Uani 1 1 d . . . . .
O39 O 0.88999(17) 0.74145(12) 0.41011(13) 0.0459(5) Uani 1 1 d . . . . .
C30 C 0.60543(14) 0.55712(13) 0.48625(13) 0.0182(4) Uani 1 1 d . . . . .
H30A H 0.608628 0.492404 0.473817 0.027 Uiso 1 1 calc R U . . .
H30B H 0.601807 0.565600 0.549178 0.027 Uiso 1 1 calc R U . . .
H30C H 0.670390 0.586982 0.484568 0.027 Uiso 1 1 calc R U . . .
C29 C 0.50641(13) 0.59759(11) 0.41132(12) 0.0113(3) Uani 1 1 d . . . . .
C15 C 0.12976(13) 0.83586(11) 0.23271(11) 0.0098(3) Uani 1 1 d . . . . .
C12 C 0.08681(15) 0.60210(13) -0.06489(12) 0.0167(3) Uani 1 1 d . . . . .
H12A H 0.145303 0.602700 -0.089366 0.025 Uiso 1 1 calc R U . . .
H12B H 0.042836 0.656849 -0.085823 0.025 Uiso 1 1 calc R U . . .
H12C H 0.041163 0.548755 -0.089280 0.025 Uiso 1 1 calc R U . . .
C11 C 0.13433(13) 0.59903(10) 0.04166(11) 0.0099(3) Uani 1 1 d . . . . .
C16 C 0.07071(14) 0.92153(11) 0.19074(12) 0.0131(3) Uani 1 1 d . . . . .
H16A H 0.012422 0.908198 0.129523 0.020 Uiso 1 1 calc R U . . .
H16B H 0.121379 0.964673 0.180894 0.020 Uiso 1 1 calc R U . . .
H16C H 0.039772 0.947649 0.234408 0.020 Uiso 1 1 calc R U . . .
C24 C 0.17418(14) 0.66251(11) 0.43469(12) 0.0127(3) Uani 1 1 d . . . . .
C7 C 0.20403(13) 0.44263(11) 0.25809(11) 0.0107(3) Uani 1 1 d . . . . .
C8 C 0.18899(15) 0.35256(12) 0.29764(14) 0.0184(4) Uani 1 1 d . . . . .
H8A H 0.184256 0.361318 0.360123 0.028 Uiso 1 1 calc R U . . .
H8B H 0.250790 0.313395 0.304375 0.028 Uiso 1 1 calc R U . . .
H8C H 0.122132 0.324329 0.254174 0.028 Uiso 1 1 calc R U . . .
C20 C 0.43676(13) 0.76045(11) 0.21056(12) 0.0122(3) Uani 1 1 d . . . . .
C25 C 0.15362(17) 0.64428(14) 0.52375(13) 0.0227(4) Uani 1 1 d . . . . .
H25A H 0.089835 0.678383 0.522075 0.034 Uiso 1 1 calc R U . . .
H25B H 0.216810 0.663003 0.579274 0.034 Uiso 1 1 calc R U . . .
H25C H 0.140776 0.579537 0.528183 0.034 Uiso 1 1 calc R U . . .
C21 C 0.49734(19) 0.82395(15) 0.17196(15) 0.0292(5) Uani 1 1 d . . . . .
H21A H 0.574290 0.823398 0.213333 0.044 Uiso 1 1 calc R U . . .
H21B H 0.468409 0.885182 0.169624 0.044 Uiso 1 1 calc R U . . .
H21C H 0.489097 0.804965 0.107595 0.044 Uiso 1 1 calc R 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 O5 1.8970(11) . ?
Fe1 O6 2.0091(12) . ?
Fe1 O14 2.0129(12) . ?
Fe1 O13 2.0175(12) . ?
Fe1 O23 1.9951(12) . ?
Fe1 O32 2.0765(12) . ?
Fe2 O5 1.8966(11) . ?
Fe2 O18 2.1108(12) . ?
Fe2 O17 2.0540(12) . ?
Fe2 O22 1.9900(12) . ?
Fe2 O26 2.0035(12) . ?
Fe2 O31 2.0180(12) . ?
Fe3 O5 1.9042(11) . ?
Fe3 O10 2.0242(12) . ?
Fe3 O19 2.0442(12) . ?
Fe3 O27 2.0585(12) . ?
Fe3 O28 1.9932(12) . ?
Fe3 O9 2.0278(12) . ?
Cl4 O36 1.4553(14) . ?
Cl4 O37 1.4297(16) . ?
Cl4 O38 1.4374(17) . ?
Cl4 O39 1.4320(16) . ?
O6 C7 1.262(2) . ?
O10 C11 1.273(2) . ?
O14 C15 1.258(2) . ?
O18 H18A 0.8718 . ?
O18 H18B 0.8724 . ?
O19 C20 1.270(2) . ?
O17 C15 1.271(2) . ?
O13 C11 1.255(2) . ?
O22 C20 1.264(2) . ?
O23 C24 1.258(2) . ?
O27 H27A 0.8700 . ?
O27 H27B 0.8701 . ?
O28 C29 1.262(2) . ?
O26 C24 1.265(2) . ?
O31 C29 1.261(2) . ?
O9 C7 1.264(2) . ?
O32 H32A 0.8700 . ?
O32 H32B 0.8703 . ?
O33 H33A 0.8703 . ?
O33 H33B 0.8700 . ?
O34 H34A 0.8696 . ?
O34 H34B 0.8699 . ?
O35 H35A 0.8699 . ?
O35 H35B 0.8699 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.504(2) . ?
C15 C16 1.501(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.496(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C24 C25 1.498(2) . ?
C7 C8 1.505(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C20 C21 1.493(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Fe1 O6 93.52(5) . . ?
O5 Fe1 O14 94.68(5) . . ?
O5 Fe1 O13 95.27(5) . . ?
O5 Fe1 O23 96.42(5) . . ?
O5 Fe1 O32 179.51(5) . . ?
O6 Fe1 O14 171.78(5) . . ?
O6 Fe1 O13 91.13(5) . . ?
O6 Fe1 O32 86.29(5) . . ?
O14 Fe1 O13 87.55(5) . . ?
O14 Fe1 O32 85.51(5) . . ?
O13 Fe1 O32 84.28(5) . . ?
O23 Fe1 O6 88.10(5) . . ?
O23 Fe1 O14 91.55(5) . . ?
O23 Fe1 O13 168.31(5) . . ?
O23 Fe1 O32 84.03(5) . . ?
O5 Fe2 O18 174.89(5) . . ?
O5 Fe2 O17 94.63(5) . . ?
O5 Fe2 O22 95.19(5) . . ?
O5 Fe2 O26 95.01(5) . . ?
O5 Fe2 O31 95.41(5) . . ?
O17 Fe2 O18 84.63(5) . . ?
O22 Fe2 O18 89.80(5) . . ?
O22 Fe2 O17 85.69(5) . . ?
O22 Fe2 O26 169.79(5) . . ?
O22 Fe2 O31 89.51(5) . . ?
O26 Fe2 O18 79.99(5) . . ?
O26 Fe2 O17 93.25(5) . . ?
O26 Fe2 O31 89.77(5) . . ?
O31 Fe2 O18 85.71(5) . . ?
O31 Fe2 O17 169.23(5) . . ?
O5 Fe3 O10 96.86(5) . . ?
O5 Fe3 O19 91.81(5) . . ?
O5 Fe3 O27 178.02(5) . . ?
O5 Fe3 O28 97.78(5) . . ?
O5 Fe3 O9 92.43(5) . . ?
O10 Fe3 O19 89.69(5) . . ?
O10 Fe3 O27 83.63(5) . . ?
O10 Fe3 O9 89.26(5) . . ?
O19 Fe3 O27 86.26(5) . . ?
O28 Fe3 O10 165.26(5) . . ?
O28 Fe3 O19 91.59(5) . . ?
O28 Fe3 O27 81.80(5) . . ?
O28 Fe3 O9 88.37(5) . . ?
O9 Fe3 O19 175.72(5) . . ?
O9 Fe3 O27 89.49(5) . . ?
O37 Cl4 O36 108.95(10) . . ?
O37 Cl4 O38 110.75(10) . . ?
O37 Cl4 O39 110.82(11) . . ?
O38 Cl4 O36 108.31(10) . . ?
O39 Cl4 O36 108.96(9) . . ?
O39 Cl4 O38 108.99(12) . . ?
Fe1 O5 Fe3 120.49(6) . . ?
Fe2 O5 Fe1 120.03(6) . . ?
Fe2 O5 Fe3 119.48(6) . . ?
C7 O6 Fe1 133.01(11) . . ?
C11 O10 Fe3 131.82(11) . . ?
C15 O14 Fe1 135.26(11) . . ?
Fe2 O18 H18A 109.6 . . ?
Fe2 O18 H18B 109.5 . . ?
H18A O18 H18B 104.4 . . ?
C20 O19 Fe3 127.25(11) . . ?
C15 O17 Fe2 129.16(10) . . ?
C11 O13 Fe1 129.59(11) . . ?
C20 O22 Fe2 133.94(11) . . ?
C24 O23 Fe1 130.01(11) . . ?
Fe3 O27 H27A 128.8 . . ?
Fe3 O27 H27B 124.0 . . ?
H27A O27 H27B 104.5 . . ?
C29 O28 Fe3 132.97(11) . . ?
C24 O26 Fe2 134.38(11) . . ?
C29 O31 Fe2 129.37(11) . . ?
C7 O9 Fe3 128.55(11) . . ?
Fe1 O32 H32A 122.6 . . ?
Fe1 O32 H32B 124.6 . . ?
H32A O32 H32B 104.5 . . ?
H33A O33 H33B 104.5 . . ?
H34A O34 H34B 104.5 . . ?
H35A O35 H35B 104.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
O28 C29 C30 117.17(15) . . ?
O31 C29 O28 124.90(15) . . ?
O31 C29 C30 117.94(15) . . ?
O14 C15 O17 124.04(15) . . ?
O14 C15 C16 117.35(15) . . ?
O17 C15 C16 118.58(14) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
O10 C11 C12 117.30(14) . . ?
O13 C11 O10 124.47(15) . . ?
O13 C11 C12 118.20(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O23 C24 O26 124.94(15) . . ?
O23 C24 C25 117.28(15) . . ?
O26 C24 C25 117.77(16) . . ?
O6 C7 O9 124.53(15) . . ?
O6 C7 C8 116.90(15) . . ?
O9 C7 C8 118.57(15) . . ?
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 . . ?
O19 C20 C21 118.01(15) . . ?
O22 C20 O19 124.81(15) . . ?
O22 C20 C21 117.18(15) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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 O6 C7 O9 -29.6(3) . . . . ?
Fe1 O6 C7 C8 150.41(13) . . . . ?
Fe1 O14 C15 O17 -17.0(3) . . . . ?
Fe1 O14 C15 C16 165.07(12) . . . . ?
Fe1 O13 C11 O10 -3.0(2) . . . . ?
Fe1 O13 C11 C12 175.16(11) . . . . ?
Fe1 O23 C24 O26 2.7(3) . . . . ?
Fe1 O23 C24 C25 -177.80(13) . . . . ?
Fe2 O17 C15 O14 0.9(2) . . . . ?
Fe2 O17 C15 C16 178.77(10) . . . . ?
Fe2 O22 C20 O19 -14.9(3) . . . . ?
Fe2 O22 C20 C21 165.87(14) . . . . ?
Fe2 O26 C24 O23 -14.6(3) . . . . ?
Fe2 O26 C24 C25 165.88(13) . . . . ?
Fe2 O31 C29 O28 -8.5(2) . . . . ?
Fe2 O31 C29 C30 171.02(12) . . . . ?
Fe3 O10 C11 O13 -25.9(2) . . . . ?
Fe3 O10 C11 C12 155.97(12) . . . . ?
Fe3 O19 C20 O22 -13.8(2) . . . . ?
Fe3 O19 C20 C21 165.40(14) . . . . ?
Fe3 O28 C29 O31 -16.7(3) . . . . ?
Fe3 O28 C29 C30 163.75(12) . . . . ?
Fe3 O9 C7 O6 4.3(2) . . . . ?
Fe3 O9 C7 C8 -175.73(11) . . . . ?
O6 Fe1 O5 Fe2 -136.96(7) . . . . ?
O6 Fe1 O5 Fe3 43.03(7) . . . . ?
O14 Fe1 O5 Fe2 43.61(7) . . . . ?
O14 Fe1 O5 Fe3 -136.39(7) . . . . ?
O17 Fe2 O5 Fe1 -51.99(7) . . . . ?
O17 Fe2 O5 Fe3 128.01(6) . . . . ?
O13 Fe1 O5 Fe2 131.58(7) . . . . ?
O13 Fe1 O5 Fe3 -48.42(7) . . . . ?
O22 Fe2 O5 Fe1 -138.07(7) . . . . ?
O22 Fe2 O5 Fe3 41.93(7) . . . . ?
O23 Fe1 O5 Fe2 -48.48(7) . . . . ?
O23 Fe1 O5 Fe3 131.52(7) . . . . ?
O26 Fe2 O5 Fe1 41.68(7) . . . . ?
O26 Fe2 O5 Fe3 -138.32(7) . . . . ?
O31 Fe2 O5 Fe1 131.93(7) . . . . ?
O31 Fe2 O5 Fe3 -48.07(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.538
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_MUV26_Beta
_database_code_depnum_ccdc_archive 'CCDC 2217201'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H25 Fe3 N6 O13.5'
_chemical_formula_sum            'C36 H25 Fe3 N6 O13.50'
_chemical_formula_weight         925.17
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.4288(6)
_cell_length_b                   21.5963(9)
_cell_length_c                   20.9083(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.909(5)
_cell_angle_gamma                90
_cell_volume                     4607.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3864
_cell_measurement_temperature    120.05(10)
_cell_measurement_theta_max      18.3390
_cell_measurement_theta_min      3.0760
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_av_unetI/netI     0.2599
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32909
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -50.00   1.00   10.00    --  -14.73-178.00 150.00   41
  2  ω    -20.00   7.00   1.00   10.00    --  -14.73 -77.00  90.00   27
  3  ω    -42.00 -15.00   1.00   10.00    --   15.75 -77.00  90.00   27
  4  ω    -53.00  37.00   1.00   10.00    --   15.75 -57.00 -30.00   90
  5  ω     21.00  58.00   1.00   10.00    --   15.75 -99.00-180.00   37
  6  ω     11.00  38.00   1.00   10.00    --   15.75 -77.00  90.00   27
  7  ω     -6.00  85.00   1.00   10.00    --   15.75  57.00-120.00   91
  8  ω    -14.00  42.00   1.00   10.00    --   15.75  77.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0640767000
_diffrn_orient_matrix_UB_12      0.0027132000
_diffrn_orient_matrix_UB_13      0.0194221000
_diffrn_orient_matrix_UB_21      -0.0252208000
_diffrn_orient_matrix_UB_22      -0.0051488000
_diffrn_orient_matrix_UB_23      0.0285654000
_diffrn_orient_matrix_UB_31      0.0093730000
_diffrn_orient_matrix_UB_32      -0.0323343000
_diffrn_orient_matrix_UB_33      -0.0029103000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7708
_reflns_number_total             16257
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 1856 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1263
_refine_ls_number_reflns         16257
_refine_ls_number_restraints     2528
_refine_ls_R_factor_all          0.1868
_refine_ls_R_factor_gt           0.0915
_refine_ls_restrained_S_all      0.930
_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)+(0.0556P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.2005
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 O10-C29 \\sim O10A-C29A \\sim O11-C29 \\sim O11A-C29A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C29-C35 \\sim C29A-C35A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C81-C83 \\sim C81A-C83A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C32-N1 \\sim C32A-N33A
 with sigma of 0.02
 N1-C34 \\sim N33A-C34A
 with sigma of 0.02
 C35-C34 \\sim C35A-C34A
 with sigma of 0.02
 C21-C16 \\sim C21A-C16A
 with sigma of 0.02
 C31-N1 \\sim C31A-N33A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C21-C18A \\sim C21A-C20A
 with sigma of 0.02
 N1-C35 \\sim N33A-C35A
 with sigma of 0.04
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C50-C56 \\sim C50-C56A
 with sigma of 0.04
 N19-C18 \\sim N19-C20
 with sigma of 0.02
 N19-C18A \\sim N19-C20A
 with sigma of 0.02
 C79-C80 \\sim C79A-C80A
 with sigma of 0.02
 C18-C17 \\sim C20-C17A
 with sigma of 0.02
 C15-C21 \\sim C15-C21A
 with sigma of 0.04
 C79-C83 \\sim C79A-C83A
 with sigma of 0.04
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
 N54-C53 \\sim N54A-C53A
 with sigma of 0.02
 C21-N19 \\sim C21A-N19
 with sigma of 0.04
 C21-C17 \\sim C21A-C17A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C16-C18 \\sim C16A-C20
 with sigma of 0.04
 C16-C18A \\sim C16A-C20A
 with sigma of 0.04
 N19-C17 \\sim N19-C17A
 with sigma of 0.04
 N82-C84 \\sim N82A-C84A
 with sigma of 0.04
 N19-C18A \\sim N19A-C18A
 with sigma of 0.02
 N19-C20A \\sim N19A-C20A
 with sigma of 0.02
 N19-C20 \\sim N19A-C20
 with sigma of 0.02
 C51-C56 \\sim C51A-C56A
 with sigma of 0.02
 N19-C18 \\sim N19A-C18
 with sigma of 0.02
 C53-C52 \\sim C53A-C52A
 with sigma of 0.02
 N82-C81 \\sim N82A-C81A
 with sigma of 0.02
 C78-C84 \\sim C78-C84A
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 N54-C56 \\sim N54A-C56A
 with sigma of 0.04
 C78-C79 \\sim C78-C79A
 with sigma of 0.02
 N82-C83 \\sim N82A-C83A
 with sigma of 0.02
 C79-C84 \\sim C79A-C84A
 with sigma of 0.02
 C80-C81 \\sim C80A-C81A
 with sigma of 0.02
 C84-C83 \\sim C84A-C83A
 with sigma of 0.02
 C78-C80 \\sim C78-C80A
 with sigma of 0.04
 N82-C80 \\sim N82A-C80A
 with sigma of 0.04
 C79-C81 \\sim C79A-C81A
 with sigma of 0.04
 C80-C84 \\sim C80A-C84A
 with sigma of 0.04
 C51-C50 \\sim C51A-C50
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 N54-C55 \\sim N54A-C55A
 with sigma of 0.02
 C56-C55 \\sim C56A-C55A
 with sigma of 0.02
 C51-C55 \\sim C51A-C55A
 with sigma of 0.04
 C50-C52 \\sim C50-C52A
 with sigma of 0.04
 N54-C52 \\sim N54A-C52A
 with sigma of 0.04
 C56-C52 \\sim C56A-C52A
 with sigma of 0.04
 Fe5-O18 \\sim Fe5-O18A
 with sigma of 0.02
 Fe4-O17 \\sim Fe4-O17A
 with sigma of 0.02
 O17-C5 \\sim O17A-C5A
 with sigma of 0.02
 N33-C40 \\sim N2-C40A
 with sigma of 0.04
 O18-C5 \\sim O18A-C5A
 with sigma of 0.02
 C5-C19 \\sim C5A-C19A
 with sigma of 0.04
 O18-C12 \\sim O18A-C12A
 with sigma of 0.04
 C12-C40 \\sim C12A-C40A
 with sigma of 0.02
 C5-C40 \\sim C5A-C40A
 with sigma of 0.04
 C12-C19 \\sim C12A-C19A
 with sigma of 0.02
 N33-C26 \\sim N2-C26A
 with sigma of 0.02
 C12-C47 \\sim C12A-C47A
 with sigma of 0.04
 N33-C47 \\sim N2-C47A
 with sigma of 0.02
 C40-C47 \\sim C40A-C47A
 with sigma of 0.02
 N33-C19 \\sim N2-C19A
 with sigma of 0.04
 C40-C19 \\sim C40A-C19A
 with sigma of 0.04
 C19-C26 \\sim C19A-C26A
 with sigma of 0.02
 C26-C47 \\sim C26A-C47A
 with sigma of 0.04
 Fe4-C5 \\sim Fe4-C5A
 with sigma of 0.04
 C12-C26 \\sim C12A-C26A
 with sigma of 0.04
 Fe5-C5 \\sim Fe5-C5A
 with sigma of 0.04
 C5-C12 \\sim C5A-C12A
 with sigma of 0.02
 O17-O18 \\sim O17A-O18A
 with sigma of 0.04
 O17-C12 \\sim O17A-C12A
 with sigma of 0.04
 O10A-C30A \\sim C30A-O11A
 with sigma of 0.02
2. Restrained planarity
 N82A, C79A, C80A, C84A, C81A, C83A, C78
 with sigma of 0.1
 O10, C29, O11, C30
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
O10 \\sim O11 \\sim C29 \\sim O10A \\sim O11A \\sim C29A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
C21 \\sim C16 \\sim N19 \\sim C18 \\sim C17 \\sim C18A \\sim C21A \\sim C16A
\\sim C20 \\sim C17A \\sim C20A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C30 \\sim C31 \\sim C32 \\sim N1 \\sim C35 \\sim C34 \\sim C30A \\sim C31A
\\sim N33A \\sim C35A \\sim C34A \\sim C32A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C51 \\sim N54 \\sim C56 \\sim C53 \\sim C55 \\sim C52 \\sim C51A \\sim N54A
\\sim C56A \\sim C53A \\sim C55A \\sim C52A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N82 \\sim C79 \\sim C80 \\sim C84 \\sim C81 \\sim C83 \\sim N82A \\sim C79A
\\sim C80A \\sim C84A \\sim C81A \\sim C83A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C21 \\sim C16 \\sim N19 \\sim C18 \\sim C17 \\sim C18A \\sim C21A \\sim C16A
\\sim C20 \\sim C17A \\sim C20A \\sim N19A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O17 \\sim O18 \\sim C5 \\sim O17A \\sim O18A \\sim C5A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C12 \\sim N33 \\sim C40 \\sim C19 \\sim C26 \\sim C47 \\sim C12A \\sim N2 \\sim
C40A \\sim C19A \\sim C26A \\sim C47A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(N33A)=Sof(C34A)=
 Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(O10A)=Sof(O11A)=Sof(C29A)=1-FVAR(1)
 Sof(O10)=Sof(O11)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(N1)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=FVAR(1)
 Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(C21A)=Sof(H21A)=
 Sof(C20A)=Sof(H20A)=Sof(N19A)=1-FVAR(2)
 Sof(C21)=Sof(H21)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(N19)=
 Sof(C20)=Sof(H20)=FVAR(2)
 Sof(N82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=Sof(C79A)=Sof(C80A)=
 Sof(H80A)=Sof(C81A)=Sof(H81A)=1-FVAR(3)
 Sof(N82)=Sof(C79)=Sof(C80)=Sof(H80)=Sof(C84)=Sof(H84)=Sof(C81)=Sof(H81)=
 Sof(C83)=Sof(H83)=FVAR(3)
 Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(N54A)=Sof(C55A)=
 Sof(H55A)=Sof(C56A)=Sof(H56A)=1-FVAR(4)
 Sof(C51)=Sof(N54)=Sof(C56)=Sof(H56)=Sof(C53)=Sof(H53)=Sof(C55)=Sof(H55)=
 Sof(C52)=Sof(H52)=FVAR(4)
 Sof(O17A)=Sof(O18A)=Sof(C5A)=Sof(C12A)=Sof(C19A)=Sof(H19A)=Sof(C26A)=
 Sof(H26A)=Sof(N2)=Sof(C47A)=Sof(H47A)=Sof(C40A)=Sof(H40A)=1-FVAR(5)
 Sof(O17)=Sof(O18)=Sof(C5)=Sof(C12)=Sof(C19)=Sof(H19)=Sof(C26)=Sof(H26)=
 Sof(N33)=Sof(C47)=Sof(H47)=Sof(C40)=Sof(H40)=FVAR(5)
6.a Riding coordinates:
 O27(H27A,H27B)
6.b Aromatic/amide H refined with riding coordinates:
 C76(H76), C77(H77), C73(H73), C74(H74), C59(H59), C7(H7), C3(H3), C45(H45),
 C28(H28), C49(H49), C63(H63), C6(H6), C48(H48), C24(H24), C14(H14), C25(H25),
 C27(H27), C60(H60), C46(H46), C62(H62), C4(H4), C10(H10), C13(H13), C41(H41),
 C39(H39), C38(H38), C42(H42), C56(H56), C11(H11), C21(H21), C17(H17), C18(H18),
  C20(H20), C31(H31), C32(H32), C34(H34), C35(H35), C53(H53), C55(H55),
 C80(H80), C84(H84), C81(H81), C52(H52), C18A(H18A), C17A(H17A), C21A(H21A),
 C20A(H20A), C83(H83), C31A(H31A), C32A(H32A), C34A(H34A), C35A(H35A),
 C83A(H83A), C84A(H84A), C80A(H80A), C81A(H81A), C52A(H52A), C53A(H53A),
 C55A(H55A), C56A(H56A), C19(H19), C26(H26), C47(H47), C40(H40), C19A(H19A),
 C26A(H26A), C47A(H47A), C40A(H40A)
6.c Fitted hexagon refined as free rotating group:
 N75(C76,C77,C72,C73,C74), C41(N40,C39,C38,C37,C42), C21(C16,C17,C18,N19,C20),
 C30(C31,C32,N1,C34,C35), C18A(C17A,C16A,C21A,C20A,N19A), C30A(C31A,C32A,N33A,
 C34A,C35A), N82A(C83A,C84A,C79A,C80A,C81A), C51A(C52A,C53A,N54A,C55A,C56A),
 C12(C19,C26,N33,C47,C40), C12A(C19A,C26A,N2,C47A,C40A)
;
_atom_sites_solution_hydrogens   mixed
_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 0.7687(2) 0.60410(10) -0.10102(11) 0.0300(6) Uani 1 1 d . . . . .
Fe2 Fe 0.7524(2) 0.61700(10) 0.05282(11) 0.0352(7) Uani 1 1 d . . . . .
Fe4 Fe 0.5740(2) 0.40411(10) 0.38854(12) 0.0355(7) Uani 1 1 d D . . . .
Fe6 Fe 0.6266(2) 0.53323(10) 0.46737(12) 0.0343(7) Uani 1 1 d . . . . .
Fe3 Fe 0.9115(2) 0.72270(10) -0.01817(12) 0.0332(6) Uani 1 1 d . . . . .
Fe5 Fe 0.8025(3) 0.40682(13) 0.52343(14) 0.0575(9) Uani 1 1 d D . . . .
O6 O 0.9406(10) 0.6199(5) -0.1308(5) 0.036(2) Uani 1 1 d . . . . .
O24 O 0.4315(11) 0.5241(5) 0.4361(5) 0.043(3) Uani 1 1 d . . . . .
O1 O 0.8143(10) 0.6475(4) -0.0240(5) 0.034(2) Uani 1 1 d . . . . .
O14 O 0.6683(11) 0.4498(5) 0.4593(5) 0.041(2) Uani 1 1 d . . . . .
O5 O 0.5842(10) 0.5801(5) -0.0980(5) 0.035(2) Uani 1 1 d . . . . .
O23 O 0.3888(12) 0.4306(5) 0.3906(6) 0.050(3) Uani 1 1 d . . . . .
O16 O 0.6461(11) 0.5563(5) 0.3742(5) 0.038(3) Uani 1 1 d . . . . .
O25 O 0.8107(12) 0.5623(5) 0.5019(6) 0.046(3) Uani 1 1 d . . . . .
O8 O 0.6925(11) 0.6792(5) -0.1557(5) 0.038(3) Uani 1 1 d . . . . .
O3 O 0.8343(10) 0.5216(4) -0.0638(5) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.8197(12) 0.5260(5) 0.0427(5) 0.048(3) Uani 1 1 d . . . . .
N5 N 0.9969(13) 0.3146(6) 0.0133(6) 0.032(3) Uani 1 1 d . . . . .
O22 O 0.6006(11) 0.5246(5) 0.5622(5) 0.046(3) Uani 1 1 d . . . . .
N26 N 0.5254(14) 0.8502(6) -0.3053(7) 0.041(4) Uani 1 1 d . . . . .
O4 O 0.5679(12) 0.5845(5) 0.0065(6) 0.047(3) Uani 1 1 d . . . . .
N75 N 0.7218(10) 0.5564(4) 0.8038(4) 0.036(3) Uani 1 1 d G . . . .
C76 C 0.8154(9) 0.5179(5) 0.7861(4) 0.052(5) Uani 1 1 d G . . . .
H76 H 0.890683 0.506132 0.817617 0.062 Uiso 1 1 calc R U . . .
C77 C 0.7989(10) 0.4967(4) 0.7221(5) 0.044(4) Uani 1 1 d G . . . .
H77 H 0.862821 0.470355 0.709988 0.053 Uiso 1 1 calc R U . . .
C72 C 0.6887(11) 0.5139(5) 0.6760(4) 0.039(3) Uani 1 1 d G . . . .
C73 C 0.5951(9) 0.5524(5) 0.6938(4) 0.042(4) Uani 1 1 d G . . . .
H73 H 0.519852 0.564230 0.662207 0.051 Uiso 1 1 calc R U . . .
C74 C 0.6117(9) 0.5737(4) 0.7577(5) 0.051(5) Uani 1 1 d G . . . .
H74 H 0.547711 0.600008 0.769835 0.061 Uiso 1 1 calc R U . . .
O12 O 0.9332(13) 0.6371(5) 0.1132(6) 0.051(3) Uani 1 1 d . . . . .
O13 O 1.0430(11) 0.7018(5) 0.0633(6) 0.045(3) Uani 1 1 d . . . . .
O7 O 1.0456(11) 0.6956(5) -0.0699(6) 0.047(3) Uani 1 1 d . . . . .
O19 O 0.5469(12) 0.3288(5) 0.4370(6) 0.049(3) Uani 1 1 d . . . . .
O9 O 0.8104(11) 0.7582(5) -0.1054(6) 0.045(3) Uani 1 1 d . . . . .
O10 O 0.642(3) 0.6979(12) 0.0568(15) 0.039(4) Uani 0.472(17) 1 d D U P A 1
O15 O 0.5797(12) 0.4705(5) 0.3243(6) 0.049(3) Uani 1 1 d . . . . .
N47 N 0.7013(14) 0.5845(6) 0.1425(7) 0.042(3) Uani 1 1 d . . . . .
N61 N 0.4299(15) 0.1299(6) 0.5252(7) 0.046(4) Uani 1 1 d . . . . .
C51 C 0.214(3) 0.5074(19) 0.390(3) 0.050(8) Uani 0.41(5) 1 d D U P B 1
C23 C 0.6545(16) 0.7752(7) -0.2035(8) 0.033(4) Uani 1 1 d . . . . .
O21 O 0.7449(13) 0.4470(6) 0.5977(6) 0.066(3) Uani 1 1 d . . . . .
O11 O 0.779(3) 0.7716(16) 0.0215(18) 0.039(4) Uani 0.472(17) 1 d D U P A 1
O20 O 0.6876(14) 0.3293(6) 0.5338(6) 0.063(3) Uani 1 1 d . . . . .
C59 C 0.574(2) 0.2151(8) 0.5656(9) 0.062(6) Uani 1 1 d . . . . .
H59 H 0.640143 0.232142 0.598981 0.074 Uiso 1 1 calc R U . . .
C50 C 0.3573(19) 0.4872(8) 0.4044(9) 0.047(4) Uani 1 1 d D . . . .
C44 C 0.6511(17) 0.5479(7) 0.2616(8) 0.040(4) Uani 1 1 d . . . . .
C2 C 0.8972(15) 0.4333(7) 0.0003(8) 0.029(3) Uani 1 1 d . . . . .
C22 C 0.7288(17) 0.7350(7) -0.1489(8) 0.040(4) Uani 1 1 d . . . . .
C7 C 0.9194(16) 0.4041(8) 0.0607(8) 0.041(4) Uani 1 1 d . . . . .
H7 H 0.902004 0.424043 0.098500 0.049 Uiso 1 1 calc R U . . .
C1 C 0.8426(18) 0.4995(7) -0.0075(9) 0.041(4) Uani 1 1 d . . . . .
C3 C 0.9216(15) 0.4034(7) -0.0538(8) 0.032(4) Uani 1 1 d . . . . .
H3 H 0.904630 0.423465 -0.095181 0.038 Uiso 1 1 calc R U . . .
C58 C 0.529(2) 0.2453(8) 0.5072(9) 0.055(5) Uani 1 1 d . . . . .
O26 O 0.9325(14) 0.4758(6) 0.5214(7) 0.075(3) Uani 1 1 d . . . . .
C45 C 0.6327(19) 0.5057(8) 0.2092(9) 0.056(6) Uani 1 1 d . . . . .
H45 H 0.604119 0.464583 0.214288 0.067 Uiso 1 1 calc R U . . .
C28 C 0.5677(15) 0.7526(7) -0.2527(8) 0.030(4) Uani 1 1 d . . . . .
H28 H 0.552049 0.709227 -0.253034 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0271(17) 0.6563(7) -0.1163(8) 0.034(3) Uani 1 1 d . . . . .
C49 C 0.6940(18) 0.6028(8) 0.2546(9) 0.051(5) Uani 1 1 d . . . . .
H49 H 0.708540 0.630707 0.290458 0.061 Uiso 1 1 calc R U . . .
C63 C 0.4446(18) 0.2161(8) 0.4583(9) 0.048(4) Uani 1 1 d . . . . .
H63 H 0.420211 0.235451 0.416750 0.058 Uiso 1 1 calc R U . . .
C6 C 0.9662(17) 0.3469(7) 0.0629(8) 0.039(4) Uani 1 1 d . . . . .
H6 H 0.979412 0.326575 0.104015 0.047 Uiso 1 1 calc R U . . .
C57 C 0.594(2) 0.3073(8) 0.4926(9) 0.048(4) Uani 1 1 d . . . . .
C71 C 0.682(2) 0.4951(9) 0.6061(9) 0.056(5) Uani 1 1 d . . . . .
C36 C 0.5282(18) 0.5711(7) -0.0525(9) 0.040(3) Uani 1 1 d . . . . .
C43 C 0.623(2) 0.5236(8) 0.3238(9) 0.051(5) Uani 1 1 d . . . . .
C48 C 0.7188(17) 0.6209(8) 0.1961(8) 0.044(4) Uani 1 1 d . . . . .
H48 H 0.750539 0.661758 0.192661 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6805(18) 0.8373(7) -0.2038(9) 0.047(5) Uani 1 1 d . . . . .
H24 H 0.741737 0.856048 -0.169262 0.057 Uiso 1 1 calc R U . . .
C14 C 1.2520(16) 0.6844(7) -0.1307(9) 0.037(3) Uani 1 1 d . . . . .
H14 H 1.265747 0.705823 -0.090201 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6137(19) 0.8724(7) -0.2568(9) 0.052(5) Uani 1 1 d . . . . .
H25 H 0.633997 0.915207 -0.257709 0.062 Uiso 1 1 calc R U . . .
C15 C 1.028(2) 0.6661(9) 0.1072(10) 0.056(5) Uani 1 1 d D . . . .
O27 O 0.9489(15) 0.3673(7) 0.5876(8) 0.096(4) Uani 1 1 d . . . . .
H27A H 0.962359 0.368610 0.629122 0.144 Uiso 1 1 d R U . . .
H27B H 1.009240 0.343950 0.579542 0.144 Uiso 1 1 d R U . . .
C27 C 0.4964(17) 0.7877(7) -0.3048(8) 0.041(4) Uani 1 1 d . . . . .
H27 H 0.431448 0.769422 -0.337963 0.049 Uiso 1 1 calc R U . . .
C60 C 0.518(2) 0.1606(9) 0.5729(9) 0.067(6) Uani 1 1 d . . . . .
H60 H 0.541757 0.141228 0.614456 0.081 Uiso 1 1 calc R U . . .
C46 C 0.6577(18) 0.5259(8) 0.1495(9) 0.048(5) Uani 1 1 d . . . . .
H46 H 0.644047 0.498438 0.113276 0.058 Uiso 1 1 calc R U . . .
C62 C 0.3934(18) 0.1589(8) 0.4684(8) 0.046(5) Uani 1 1 d . . . . .
H62 H 0.331552 0.139956 0.434226 0.056 Uiso 1 1 calc R U . . .
C9 C 1.1408(17) 0.6545(7) -0.1545(9) 0.041(4) Uani 1 1 d . . . . .
N12 N 1.3300(15) 0.6531(7) -0.2308(8) 0.056(4) Uani 1 1 d . . . . .
C4 C 0.9715(16) 0.3434(7) -0.0476(8) 0.037(4) Uani 1 1 d . . . . .
H4 H 0.988234 0.322088 -0.084792 0.045 Uiso 1 1 calc R U . . .
C29 C 0.683(3) 0.7499(14) 0.0418(18) 0.043(5) Uani 0.472(17) 1 d D U P A 1
C78 C 0.912(2) 0.5359(10) 0.5171(11) 0.078(7) Uani 1 1 d D . . . .
C10 C 1.1151(18) 0.6261(8) -0.2165(9) 0.048(4) Uani 1 1 d . . . . .
H10 H 1.032971 0.607895 -0.235056 0.057 Uiso 1 1 calc R U . . .
C13 C 1.3522(19) 0.6823(9) -0.1707(10) 0.062(5) Uani 1 1 d . . . . .
H13 H 1.434567 0.701510 -0.154887 0.074 Uiso 1 1 calc R U . . .
C41 C 0.2326(15) 0.4857(6) -0.1514(6) 0.116(10) Uani 1 1 d G . . . .
H41 H 0.208286 0.465950 -0.192700 0.140 Uiso 1 1 calc R U . . .
N40 N 0.1450(10) 0.4879(6) -0.1096(8) 0.086(5) Uani 1 1 d G . . . .
C39 C 0.1806(12) 0.5169(6) -0.0491(7) 0.073(5) Uani 1 1 d G . . . .
H39 H 0.120645 0.518397 -0.020579 0.088 Uiso 1 1 calc R U . . .
C38 C 0.3039(14) 0.5436(6) -0.0305(6) 0.074(6) Uani 1 1 d G . . . .
H38 H 0.328203 0.563431 0.010794 0.089 Uiso 1 1 calc R U . . .
C37 C 0.3915(10) 0.5414(6) -0.0723(7) 0.056(4) Uani 1 1 d G . . . .
C42 C 0.3559(13) 0.5125(7) -0.1328(7) 0.081(6) Uani 1 1 d G . . . .
H42 H 0.415848 0.510984 -0.161326 0.097 Uiso 1 1 calc R U . . .
N54 N -0.045(3) 0.542(2) 0.348(3) 0.061(9) Uani 0.41(5) 1 d D U P B 1
C56 C 0.183(4) 0.5702(19) 0.390(3) 0.063(9) Uani 0.41(5) 1 d D U P B 1
H56 H 0.247494 0.600681 0.404999 0.075 Uiso 0.41(5) 1 calc R U P B 1
C11 C 1.2244(19) 0.6270(9) -0.2498(10) 0.059(5) Uani 1 1 d . . . . .
H11 H 1.212995 0.605346 -0.290124 0.071 Uiso 1 1 calc R U . . .
N82 N 1.283(3) 0.6277(19) 0.567(2) 0.076(8) Uani 0.54(4) 1 d D U P C 1
C21 C 1.151(2) 0.5948(16) 0.1934(17) 0.096(11) Uani 0.51(3) 1 d DG U P D 1
H21 H 1.075350 0.569306 0.184427 0.115 Uiso 0.51(3) 1 calc R U P D 1
C16 C 1.153(2) 0.6506(16) 0.1604(15) 0.088(9) Uani 0.51(3) 1 d DG U P D 1
C17 C 1.264(3) 0.6879(14) 0.1735(19) 0.106(12) Uani 0.51(3) 1 d DG U P D 1
H17 H 1.264806 0.726077 0.150965 0.127 Uiso 0.51(3) 1 calc R U P D 1
C18 C 1.373(2) 0.6695(17) 0.2195(17) 0.117(11) Uani 0.51(3) 1 d DG U P D 1
H18 H 1.448831 0.694962 0.228438 0.141 Uiso 0.51(3) 1 calc R U P D 1
N19 N 1.371(2) 0.614(2) 0.2525(14) 0.117(11) Uani 0.51(3) 1 d DG U P D 1
C20 C 1.260(3) 0.5763(18) 0.2394(18) 0.108(12) Uani 0.51(3) 1 d DG U P D 1
H20 H 1.259378 0.538189 0.261902 0.129 Uiso 0.51(3) 1 calc R U P D 1
C79 C 1.048(3) 0.5676(16) 0.538(2) 0.069(8) Uani 0.54(4) 1 d D U P C 1
C30 C 0.581(3) 0.8002(12) 0.0507(17) 0.059(7) Uani 0.472(17) 1 d DG U P A 1
C31 C 0.583(3) 0.8541(14) 0.0147(17) 0.070(8) Uani 0.472(17) 1 d DG U P A 1
H31 H 0.646258 0.859129 -0.011837 0.084 Uiso 0.472(17) 1 calc R U P A 1
C32 C 0.492(3) 0.9007(11) 0.0174(18) 0.089(9) Uani 0.472(17) 1 d DG U P A 1
H32 H 0.493657 0.937596 -0.007305 0.107 Uiso 0.472(17) 1 calc R U P A 1
N1 N 0.400(3) 0.8934(12) 0.056(2) 0.114(10) Uani 0.472(17) 1 d DG U P A 1
C34 C 0.398(3) 0.8395(15) 0.092(2) 0.112(11) Uani 0.472(17) 1 d DG U P A 1
H34 H 0.335334 0.834448 0.118717 0.134 Uiso 0.472(17) 1 calc R U P A 1
C35 C 0.489(3) 0.7928(12) 0.0895(17) 0.095(10) Uani 0.472(17) 1 d DG U P A 1
H35 H 0.487935 0.755981 0.114186 0.114 Uiso 0.472(17) 1 calc R U P A 1
C53 C -0.009(3) 0.480(2) 0.347(3) 0.063(10) Uani 0.41(5) 1 d D U P B 1
H53 H -0.074726 0.448663 0.335473 0.076 Uiso 0.41(5) 1 calc R U P B 1
C55 C 0.050(4) 0.586(2) 0.365(3) 0.064(10) Uani 0.41(5) 1 d D U P B 1
H55 H 0.025920 0.628851 0.359933 0.077 Uiso 0.41(5) 1 calc R U P B 1
C80 C 1.164(3) 0.5323(18) 0.554(2) 0.074(8) Uani 0.54(4) 1 d D U P C 1
H80 H 1.161547 0.488405 0.556125 0.089 Uiso 0.54(4) 1 calc R U P C 1
C84 C 1.051(3) 0.6306(16) 0.541(2) 0.067(8) Uani 0.54(4) 1 d D U P C 1
H84 H 0.970990 0.652754 0.531538 0.081 Uiso 0.54(4) 1 calc R U P C 1
C81 C 1.282(3) 0.565(2) 0.567(2) 0.081(9) Uani 0.54(4) 1 d D U P C 1
H81 H 1.362060 0.542491 0.575388 0.097 Uiso 0.54(4) 1 calc R U P C 1
C52 C 0.123(3) 0.463(2) 0.364(3) 0.050(9) Uani 0.41(5) 1 d D U P B 1
H52 H 0.149294 0.421973 0.357284 0.060 Uiso 0.41(5) 1 calc R U P B 1
C18A C 1.387(2) 0.6771(19) 0.1961(18) 0.126(11) Uani 0.49(3) 1 d G U P D 2
H18A H 1.467503 0.693382 0.189232 0.151 Uiso 0.49(3) 1 calc R U P D 2
C17A C 1.278(3) 0.675(2) 0.1447(14) 0.105(10) Uani 0.49(3) 1 d DG U P D 2
H17A H 1.285148 0.689539 0.102721 0.125 Uiso 0.49(3) 1 calc R U P D 2
C16A C 1.160(2) 0.6511(18) 0.1548(13) 0.092(8) Uani 0.49(3) 1 d DG U P D 2
C21A C 1.151(2) 0.630(2) 0.2163(16) 0.099(11) Uani 0.49(3) 1 d DG U P D 2
H21A H 1.069854 0.613396 0.223214 0.118 Uiso 0.49(3) 1 calc R U P D 2
C20A C 1.259(3) 0.632(3) 0.2677(12) 0.114(11) Uani 0.49(3) 1 d G U P D 2
H20A H 1.252208 0.617237 0.309726 0.137 Uiso 0.49(3) 1 calc R U P D 2
N19A N 1.377(3) 0.656(2) 0.2576(14) 0.125(12) Uani 0.49(3) 1 d G U P D 2
C83 C 1.169(3) 0.6641(17) 0.556(3) 0.079(9) Uani 0.54(4) 1 d D U P C 1
H83 H 1.171846 0.708036 0.559057 0.095 Uiso 0.54(4) 1 calc R U P C 1
C30A C 0.580(2) 0.8035(10) 0.0248(16) 0.059(8) Uani 0.528(17) 1 d DG U P A 2
C31A C 0.616(2) 0.8599(12) 0.0017(19) 0.079(9) Uani 0.528(17) 1 d DG U P A 2
H31A H 0.705582 0.868595 0.002705 0.094 Uiso 0.528(17) 1 calc R U P A 2
C32A C 0.521(3) 0.9037(10) -0.0227(18) 0.105(11) Uani 0.528(17) 1 d DG U P A 2
H32A H 0.545218 0.942259 -0.038510 0.126 Uiso 0.528(17) 1 calc R U P A 2
N33A N 0.389(2) 0.8911(11) -0.0242(18) 0.118(11) Uani 0.528(17) 1 d DG U P A 2
C34A C 0.3534(19) 0.8346(12) -0.0011(19) 0.115(11) Uani 0.528(17) 1 d DG U P A
2
H34A H 0.263705 0.826002 -0.002066 0.138 Uiso 0.528(17) 1 calc R U P A 2
C35A C 0.449(2) 0.7909(9) 0.0234(16) 0.070(9) Uani 0.528(17) 1 d DG U P A 2
H35A H 0.424068 0.752338 0.039149 0.084 Uiso 0.528(17) 1 calc R U P A 2
N82A N 1.246(3) 0.6610(19) 0.552(2) 0.087(10) Uani 0.46(4) 1 d DG U P C 2
C83A C 1.261(3) 0.598(2) 0.565(2) 0.079(9) Uani 0.46(4) 1 d DG U P C 2
H83A H 1.345851 0.581460 0.581463 0.095 Uiso 0.46(4) 1 calc R U P C 2
C84A C 1.153(3) 0.5591(15) 0.553(2) 0.078(9) Uani 0.46(4) 1 d DG U P C 2
H84A H 1.163187 0.515970 0.561258 0.093 Uiso 0.46(4) 1 calc R U P C 2
C79A C 1.029(3) 0.5832(15) 0.5280(15) 0.067(9) Uani 0.46(4) 1 d DG U P C 2
C80A C 1.013(3) 0.6463(16) 0.515(2) 0.073(10) Uani 0.46(4) 1 d DG U P C 2
H80A H 0.928718 0.662754 0.498463 0.087 Uiso 0.46(4) 1 calc R U P C 2
C81A C 1.122(4) 0.6852(13) 0.527(2) 0.082(11) Uani 0.46(4) 1 d DG U P C 2
H81A H 1.111379 0.728245 0.518670 0.098 Uiso 0.46(4) 1 calc R U P C 2
C51A C 0.2087(14) 0.4950(11) 0.3792(15) 0.038(6) Uani 0.59(5) 1 d DG U P B 2
C52A C 0.132(2) 0.4525(10) 0.3382(19) 0.061(9) Uani 0.59(5) 1 d DG U P B 2
H52A H 0.169614 0.414969 0.327090 0.073 Uiso 0.59(5) 1 calc R U P B 2
C53A C 0.000(2) 0.4650(11) 0.3135(19) 0.067(9) Uani 0.59(5) 1 d DG U P B 2
H53A H -0.052041 0.435928 0.285464 0.080 Uiso 0.59(5) 1 calc R U P B 2
N54A N -0.0547(15) 0.5199(15) 0.3297(15) 0.063(8) Uani 0.59(5) 1 d DG U P B 2
C55A C 0.022(2) 0.5623(16) 0.3707(14) 0.066(9) Uani 0.59(5) 1 d DG U P B 2
H55A H -0.015612 0.599878 0.381856 0.079 Uiso 0.59(5) 1 calc R U P B 2
C56A C 0.154(2) 0.5499(14) 0.3955(13) 0.051(8) Uani 0.59(5) 1 d DG U P B 2
H56A H 0.206045 0.578919 0.423482 0.061 Uiso 0.59(5) 1 calc R U P B 2
O17 O 0.7341(18) 0.3737(9) 0.3576(11) 0.049(4) Uani 0.63(2) 1 d D U P E 1
O18 O 0.879(3) 0.3649(11) 0.4487(11) 0.069(5) Uani 0.63(2) 1 d D U P E 1
C5 C 0.834(3) 0.354(2) 0.3900(15) 0.057(7) Uani 0.63(2) 1 d D U P E 1
C12 C 0.927(2) 0.3223(11) 0.3510(12) 0.065(6) Uani 0.63(2) 1 d DG U P E 1
C19 C 1.044(3) 0.2948(12) 0.3822(9) 0.090(8) Uani 0.63(2) 1 d DG U P E 1
H19 H 1.072183 0.298164 0.428218 0.109 Uiso 0.63(2) 1 calc R U P E 1
C26 C 1.120(2) 0.2623(13) 0.3459(13) 0.108(10) Uani 0.63(2) 1 d DG U P E 1
H26 H 1.199288 0.243522 0.367196 0.130 Uiso 0.63(2) 1 calc R U P E 1
N33 N 1.078(2) 0.2574(12) 0.2785(12) 0.112(9) Uani 0.63(2) 1 d DG U P E 1
C47 C 0.962(3) 0.2849(11) 0.2474(9) 0.077(8) Uani 0.63(2) 1 d DG U P E 1
H47 H 0.933340 0.281496 0.201292 0.092 Uiso 0.63(2) 1 calc R U P E 1
C40 C 0.886(2) 0.3173(11) 0.2836(12) 0.082(8) Uani 0.63(2) 1 d DG U P E 1
H40 H 0.806231 0.336138 0.262313 0.099 Uiso 0.63(2) 1 calc R U P E 1
O17A O 0.729(3) 0.3530(16) 0.3743(19) 0.055(5) Uani 0.37(2) 1 d D U P E 2
O18A O 0.875(4) 0.3482(19) 0.4620(16) 0.069(5) Uani 0.37(2) 1 d D U P E 2
C5A C 0.838(4) 0.345(4) 0.401(2) 0.057(8) Uani 0.37(2) 1 d D U P E 2
C12A C 0.957(3) 0.324(2) 0.375(2) 0.076(9) Uani 0.37(2) 1 d DG U P E 2
C19A C 1.080(4) 0.3232(18) 0.4160(15) 0.072(10) Uani 0.37(2) 1 d DG U P E 2
H19A H 1.089930 0.337396 0.459743 0.087 Uiso 0.37(2) 1 calc R U P E 2
C26A C 1.188(3) 0.302(2) 0.393(2) 0.098(11) Uani 0.37(2) 1 d DG U P E 2
H26A H 1.272205 0.301896 0.421346 0.118 Uiso 0.37(2) 1 calc R U P E 2
N2 N 1.173(3) 0.281(2) 0.329(2) 0.096(10) Uani 0.37(2) 1 d DG U P E 2
C47A C 1.050(4) 0.282(2) 0.2879(17) 0.100(10) Uani 0.37(2) 1 d DG U P E 2
H47A H 1.040352 0.267511 0.244151 0.119 Uiso 0.37(2) 1 calc R U P E 2
C40A C 0.942(3) 0.303(2) 0.3107(19) 0.084(9) Uani 0.37(2) 1 d DG U P E 2
H40A H 0.858075 0.303011 0.282546 0.100 Uiso 0.37(2) 1 calc R U P E 2
O10A O 0.676(3) 0.7040(11) 0.0735(15) 0.045(4) Uani 0.528(17) 1 d D U P A 2
O11A O 0.803(2) 0.7626(14) 0.0338(16) 0.038(4) Uani 0.528(17) 1 d D U P A 2
C29A C 0.691(3) 0.7550(13) 0.046(2) 0.042(5) Uani 0.528(17) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O6 2.044(11) . ?
Fe1 O1 1.838(10) . ?
Fe1 O5 2.006(11) . ?
Fe1 O8 2.048(10) . ?
Fe1 O3 2.007(10) . ?
Fe1 N75 2.203(7) 1_554 ?
Fe2 O1 1.964(11) . ?
Fe2 O2 2.112(11) . ?
Fe2 O4 2.089(12) . ?
Fe2 O12 2.087(13) . ?
Fe2 O10 2.10(3) . ?
Fe2 N47 2.170(14) . ?
Fe2 O10A 2.12(3) . ?
Fe4 O14 1.878(11) . ?
Fe4 O23 2.023(12) . ?
Fe4 N26 2.171(13) 2_645 ?
Fe4 O19 1.968(11) . ?
Fe4 O15 1.975(11) . ?
Fe4 O17 2.020(17) . ?
Fe4 O17A 2.03(2) . ?
Fe6 O24 2.014(11) . ?
Fe6 O14 1.870(10) . ?
Fe6 O16 2.061(11) . ?
Fe6 O25 2.007(12) . ?
Fe6 O22 2.064(12) . ?
Fe6 N61 2.184(14) 2_656 ?
Fe3 O1 1.905(10) . ?
Fe3 N5 2.197(13) 2_755 ?
Fe3 O13 2.006(11) . ?
Fe3 O7 2.023(12) . ?
Fe3 O9 2.056(11) . ?
Fe3 O11 2.05(3) . ?
Fe3 O11A 1.93(3) . ?
Fe5 O14 1.960(11) . ?
Fe5 O21 1.977(14) . ?
Fe5 O20 2.096(13) . ?
Fe5 O26 2.021(15) . ?
Fe5 O27 2.004(14) . ?
Fe5 O18 2.102(18) . ?
Fe5 O18A 2.05(2) . ?
O6 C8 1.188(17) . ?
O24 C50 1.209(18) . ?
O5 C36 1.231(19) . ?
O23 C50 1.316(19) . ?
O16 C43 1.251(18) . ?
O25 C78 1.18(2) . ?
O8 C22 1.263(17) . ?
O3 C1 1.257(18) . ?
O2 C1 1.260(18) . ?
N5 C6 1.341(19) . ?
N5 C4 1.392(19) . ?
O22 C71 1.281(19) . ?
N26 C25 1.311(19) . ?
N26 C27 1.384(18) . ?
O4 C36 1.252(19) . ?
N75 C76 1.3900 . ?
N75 C74 1.3900 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C72 1.3900 . ?
C72 C73 1.3900 . ?
C72 C71 1.50(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
O12 C15 1.20(2) . ?
O13 C15 1.23(2) . ?
O7 C8 1.274(18) . ?
O19 C57 1.253(19) . ?
O9 C22 1.218(18) . ?
O10 C29 1.26(2) . ?
O15 C43 1.232(18) . ?
N47 C48 1.35(2) . ?
N47 C46 1.36(2) . ?
N61 C60 1.38(2) . ?
N61 C62 1.33(2) . ?
C51 C50 1.52(3) . ?
C51 C56 1.39(2) . ?
C51 C52 1.38(2) . ?
C23 C22 1.51(2) . ?
C23 C28 1.32(2) . ?
C23 C24 1.368(19) . ?
O21 C71 1.26(2) . ?
O11 C29 1.26(2) . ?
O20 C57 1.26(2) . ?
C59 H59 0.9500 . ?
C59 C58 1.38(2) . ?
C59 C60 1.33(2) . ?
C50 C51A 1.54(2) . ?
C44 C45 1.41(2) . ?
C44 C49 1.29(2) . ?
C44 C43 1.49(2) . ?
C2 C7 1.39(2) . ?
C2 C1 1.54(2) . ?
C2 C3 1.37(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.33(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(2) . ?
C58 C63 1.36(2) . ?
C58 C57 1.56(2) . ?
O26 C78 1.32(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.40(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.41(2) . ?
C8 C9 1.56(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.36(2) . ?
C63 H63 0.9500 . ?
C63 C62 1.38(2) . ?
C6 H6 0.9500 . ?
C36 C37 1.54(2) . ?
C48 H48 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.40(2) . ?
C14 H14 0.9500 . ?
C14 C9 1.33(2) . ?
C14 C13 1.47(2) . ?
C25 H25 0.9500 . ?
C15 C16 1.56(3) . ?
C15 C16A 1.56(3) . ?
O27 H27A 0.8500 . ?
O27 H27B 0.8500 . ?
C27 H27 0.9500 . ?
C60 H60 0.9500 . ?
C46 H46 0.9500 . ?
C62 H62 0.9500 . ?
C9 C10 1.41(2) . ?
N12 C13 1.38(2) . ?
N12 C11 1.23(2) . ?
C4 H4 0.9500 . ?
C29 C30 1.55(3) . ?
C78 C79 1.55(3) . ?
C78 C79A 1.57(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.45(2) . ?
C13 H13 0.9500 . ?
C41 H41 0.9500 . ?
C41 N40 1.3900 . ?
C41 C42 1.3900 . ?
N40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 C42 1.3900 . ?
C42 H42 0.9500 . ?
N54 C53 1.39(3) . ?
N54 C55 1.37(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.42(3) . ?
C11 H11 0.9500 . ?
N82 C81 1.36(2) . ?
N82 C83 1.40(2) . ?
C21 H21 0.9500 . ?
C21 C16 1.3900 . ?
C21 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 N19 1.3900 . ?
N19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C79 C80 1.41(2) . ?
C79 C84 1.36(2) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 N1 1.3900 . ?
N1 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.40(3) . ?
C55 H55 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.39(2) . ?
C84 H84 0.9500 . ?
C84 C83 1.41(2) . ?
C81 H81 0.9500 . ?
C52 H52 0.9500 . ?
C18A H18A 0.9500 . ?
C18A C17A 1.3900 . ?
C18A N19A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C16A 1.3900 . ?
C16A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A N19A 1.3900 . ?
C83 H83 0.9500 . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C30A C29A 1.56(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A N33A 1.3900 . ?
N33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
N82A C83A 1.3900 . ?
N82A C81A 1.3900 . ?
C83A H83A 0.9500 . ?
C83A C84A 1.3900 . ?
C84A H84A 0.9500 . ?
C84A C79A 1.3900 . ?
C79A C80A 1.3900 . ?
C80A H80A 0.9500 . ?
C80A C81A 1.3900 . ?
C81A H81A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A N54A 1.3900 . ?
N54A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C56A 1.3900 . ?
C56A H56A 0.9500 . ?
O17 C5 1.20(3) . ?
O18 C5 1.24(3) . ?
C5 C12 1.55(3) . ?
C12 C19 1.3900 . ?
C12 C40 1.3900 . ?
C19 H19 0.9500 . ?
C19 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 N33 1.3900 . ?
N33 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C40 1.3900 . ?
C40 H40 0.9500 . ?
O17A C5A 1.17(3) . ?
O18A C5A 1.25(3) . ?
C5A C12A 1.53(3) . ?
C12A C19A 1.3900 . ?
C12A C40A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A N2 1.3900 . ?
N2 C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
O10A C29A 1.27(2) . ?
O11A C29A 1.26(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
O6 Fe1 O8 87.8(5) . . ?
O6 Fe1 N75 81.3(4) . 1_554 ?
O1 Fe1 O6 95.6(5) . . ?
O1 Fe1 O5 100.4(5) . . ?
O1 Fe1 O8 94.9(4) . . ?
O1 Fe1 O3 96.1(4) . . ?
O1 Fe1 N75 176.3(4) . 1_554 ?
O5 Fe1 O6 163.7(4) . . ?
O5 Fe1 O8 87.6(4) . . ?
O5 Fe1 N75 82.6(4) . 1_554 ?
O8 Fe1 N75 83.0(4) . 1_554 ?
O3 Fe1 O6 90.9(4) . . ?
O3 Fe1 O5 90.6(4) . . ?
O3 Fe1 O8 168.9(4) . . ?
O3 Fe1 N75 86.0(4) . 1_554 ?
O1 Fe2 O2 93.3(4) . . ?
O1 Fe2 O4 99.2(5) . . ?
O1 Fe2 O12 91.0(5) . . ?
O1 Fe2 O10 91.6(9) . . ?
O1 Fe2 N47 175.0(5) . . ?
O1 Fe2 O10A 94.1(9) . . ?
O2 Fe2 N47 86.1(5) . . ?
O2 Fe2 O10A 172.6(9) . . ?
O4 Fe2 O2 86.2(4) . . ?
O4 Fe2 N47 85.7(5) . . ?
O4 Fe2 O10A 92.4(8) . . ?
O12 Fe2 O2 88.7(5) . . ?
O12 Fe2 O4 168.8(5) . . ?
O12 Fe2 N47 84.0(5) . . ?
O12 Fe2 O10A 91.4(8) . . ?
O10 Fe2 O2 166.7(9) . . ?
O10 Fe2 O4 80.8(9) . . ?
O10 Fe2 O12 103.6(9) . . ?
O10 Fe2 N47 90.0(10) . . ?
O10A Fe2 N47 86.5(9) . . ?
O14 Fe4 O23 100.5(5) . . ?
O14 Fe4 N26 177.0(6) . 2_645 ?
O14 Fe4 O19 97.8(5) . . ?
O14 Fe4 O15 94.0(5) . . ?
O14 Fe4 O17 95.2(7) . . ?
O14 Fe4 O17A 95.6(11) . . ?
O23 Fe4 N26 82.4(5) . 2_645 ?
O19 Fe4 O23 89.0(5) . . ?
O19 Fe4 N26 82.8(5) . 2_645 ?
O19 Fe4 O15 168.2(5) . . ?
O19 Fe4 O17 96.4(7) . . ?
O19 Fe4 O17A 80.2(12) . . ?
O15 Fe4 O23 88.4(5) . . ?
O15 Fe4 N26 85.4(5) . 2_645 ?
O15 Fe4 O17 82.9(7) . . ?
O15 Fe4 O17A 99.1(12) . . ?
O17 Fe4 O23 162.6(7) . . ?
O17 Fe4 N26 81.9(7) . 2_645 ?
O17A Fe4 O23 161.7(11) . . ?
O24 Fe6 O16 90.4(5) . . ?
O24 Fe6 O22 88.8(5) . . ?
O24 Fe6 N61 81.2(5) . 2_656 ?
O14 Fe6 O24 96.6(5) . . ?
O14 Fe6 O16 94.4(5) . . ?
O14 Fe6 O25 96.4(5) . . ?
O14 Fe6 O22 94.5(5) . . ?
O14 Fe6 N61 177.8(5) . 2_656 ?
O16 Fe6 O22 171.0(4) . . ?
O16 Fe6 N61 85.2(5) . 2_656 ?
O25 Fe6 O24 167.0(5) . . ?
O25 Fe6 O16 89.4(5) . . ?
O25 Fe6 O22 89.4(5) . . ?
O25 Fe6 N61 85.8(5) . 2_656 ?
O22 Fe6 N61 85.8(5) . 2_656 ?
O1 Fe3 N5 173.9(5) . 2_755 ?
O1 Fe3 O13 97.1(4) . . ?
O1 Fe3 O7 97.8(5) . . ?
O1 Fe3 O9 95.3(4) . . ?
O1 Fe3 O11 94.1(10) . . ?
O13 Fe3 N5 87.1(5) . 2_755 ?
O13 Fe3 O7 87.8(5) . . ?
O13 Fe3 O9 166.5(5) . . ?
O13 Fe3 O11 99.9(10) . . ?
O7 Fe3 N5 86.8(5) . 2_755 ?
O7 Fe3 O9 85.3(5) . . ?
O7 Fe3 O11 164.9(9) . . ?
O9 Fe3 N5 80.9(5) . 2_755 ?
O9 Fe3 O11 84.4(10) . . ?
O11 Fe3 N5 80.7(10) . 2_755 ?
O11A Fe3 O1 92.9(10) . . ?
O11A Fe3 O13 90.0(9) . . ?
O11A Fe3 O7 169.2(10) . . ?
O11A Fe3 O9 94.6(9) . . ?
O14 Fe5 O21 92.3(5) . . ?
O14 Fe5 O20 96.1(5) . . ?
O14 Fe5 O26 91.4(5) . . ?
O14 Fe5 O27 175.9(6) . . ?
O14 Fe5 O18 91.3(7) . . ?
O14 Fe5 O18A 99.5(11) . . ?
O21 Fe5 O20 89.8(6) . . ?
O21 Fe5 O26 90.4(6) . . ?
O21 Fe5 O27 88.5(6) . . ?
O21 Fe5 O18 175.4(9) . . ?
O21 Fe5 O18A 166.3(12) . . ?
O26 Fe5 O20 172.5(6) . . ?
O26 Fe5 O18 86.7(9) . . ?
O26 Fe5 O18A 96.1(15) . . ?
O27 Fe5 O20 87.9(6) . . ?
O27 Fe5 O26 84.6(6) . . ?
O27 Fe5 O18 87.7(8) . . ?
O27 Fe5 O18A 80.2(12) . . ?
O18 Fe5 O20 92.6(9) . . ?
O18A Fe5 O20 82.1(15) . . ?
C8 O6 Fe1 134.5(11) . . ?
C50 O24 Fe6 137.1(12) . . ?
Fe1 O1 Fe2 118.5(5) . . ?
Fe1 O1 Fe3 121.9(6) . . ?
Fe3 O1 Fe2 119.5(5) . . ?
Fe4 O14 Fe5 118.3(5) . . ?
Fe6 O14 Fe4 118.9(6) . . ?
Fe6 O14 Fe5 122.7(6) . . ?
C36 O5 Fe1 132.5(12) . . ?
C50 O23 Fe4 123.4(11) . . ?
C43 O16 Fe6 128.3(11) . . ?
C78 O25 Fe6 132.7(14) . . ?
C22 O8 Fe1 128.4(11) . . ?
C1 O3 Fe1 130.7(11) . . ?
C1 O2 Fe2 129.0(11) . . ?
C6 N5 Fe3 127.2(11) . 2_745 ?
C6 N5 C4 116.4(14) . . ?
C4 N5 Fe3 116.3(11) . 2_745 ?
C71 O22 Fe6 122.3(13) . . ?
C25 N26 Fe4 124.6(11) . 2_655 ?
C25 N26 C27 118.0(14) . . ?
C27 N26 Fe4 117.4(11) . 2_655 ?
C36 O4 Fe2 128.3(12) . . ?
C76 N75 Fe1 118.9(5) . 1_556 ?
C76 N75 C74 120.0 . . ?
C74 N75 Fe1 120.0(5) . 1_556 ?
N75 C76 H76 120.0 . . ?
C77 C76 N75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C72 120.0 . . ?
C72 C77 H77 120.0 . . ?
C77 C72 C71 118.1(10) . . ?
C73 C72 C77 120.0 . . ?
C73 C72 C71 121.7(10) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
N75 C74 H74 120.0 . . ?
C73 C74 N75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C15 O12 Fe2 135.0(14) . . ?
C15 O13 Fe3 127.2(13) . . ?
C8 O7 Fe3 125.9(11) . . ?
C57 O19 Fe4 135.5(12) . . ?
C22 O9 Fe3 131.3(10) . . ?
C29 O10 Fe2 121(3) . . ?
C43 O15 Fe4 138.0(12) . . ?
C48 N47 Fe2 120.9(11) . . ?
C48 N47 C46 116.3(15) . . ?
C46 N47 Fe2 122.7(12) . . ?
C60 N61 Fe6 123.9(12) . 2_646 ?
C62 N61 Fe6 118.8(11) . 2_646 ?
C62 N61 C60 116.5(15) . . ?
C56 C51 C50 120(3) . . ?
C52 C51 C50 117(3) . . ?
C52 C51 C56 122(3) . . ?
C28 C23 C22 122.6(14) . . ?
C28 C23 C24 117.8(15) . . ?
C24 C23 C22 119.6(15) . . ?
C71 O21 Fe5 136.2(13) . . ?
C29 O11 Fe3 127(3) . . ?
C57 O20 Fe5 127.7(12) . . ?
C58 C59 H59 121.8 . . ?
C60 C59 H59 121.8 . . ?
C60 C59 C58 116.5(18) . . ?
O24 C50 O23 124.9(17) . . ?
O24 C50 C51 114(2) . . ?
O24 C50 C51A 127.0(18) . . ?
O23 C50 C51 120(2) . . ?
O23 C50 C51A 107.8(16) . . ?
C45 C44 C43 115.6(15) . . ?
C49 C44 C45 120.2(17) . . ?
C49 C44 C43 124.2(16) . . ?
C7 C2 C1 120.6(15) . . ?
C3 C2 C7 120.8(15) . . ?
C3 C2 C1 118.6(15) . . ?
O8 C22 C23 111.6(14) . . ?
O9 C22 O8 128.5(15) . . ?
O9 C22 C23 119.9(14) . . ?
C2 C7 H7 121.7 . . ?
C6 C7 C2 116.5(16) . . ?
C6 C7 H7 121.7 . . ?
O3 C1 O2 128.3(15) . . ?
O3 C1 C2 113.8(15) . . ?
O2 C1 C2 117.7(15) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(16) . . ?
C4 C3 H3 120.3 . . ?
C59 C58 C57 120.2(17) . . ?
C63 C58 C59 119.5(18) . . ?
C63 C58 C57 119.4(17) . . ?
C78 O26 Fe5 128.8(14) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 C44 118.2(16) . . ?
C46 C45 H45 120.9 . . ?
C23 C28 H28 117.6 . . ?
C23 C28 C27 124.9(15) . . ?
C27 C28 H28 117.6 . . ?
O6 C8 O7 128.5(17) . . ?
O6 C8 C9 118.1(16) . . ?
O7 C8 C9 113.3(15) . . ?
C44 C49 H49 119.9 . . ?
C44 C49 C48 120.2(18) . . ?
C48 C49 H49 119.9 . . ?
C58 C63 H63 119.6 . . ?
C58 C63 C62 120.8(18) . . ?
C62 C63 H63 119.6 . . ?
N5 C6 H6 116.5 . . ?
C7 C6 N5 127.0(16) . . ?
C7 C6 H6 116.5 . . ?
O19 C57 O20 126.6(18) . . ?
O19 C57 C58 113.5(16) . . ?
O20 C57 C58 119.8(16) . . ?
O22 C71 C72 117.1(16) . . ?
O21 C71 O22 126.6(18) . . ?
O21 C71 C72 115.8(16) . . ?
O5 C36 O4 127.8(18) . . ?
O5 C36 C37 114.7(16) . . ?
O4 C36 C37 117.4(16) . . ?
O16 C43 C44 119.9(15) . . ?
O15 C43 O16 121.8(17) . . ?
O15 C43 C44 118.3(16) . . ?
N47 C48 C49 124.1(17) . . ?
N47 C48 H48 117.9 . . ?
C49 C48 H48 117.9 . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.7(16) . . ?
C25 C24 H24 121.1 . . ?
C9 C14 H14 121.9 . . ?
C9 C14 C13 116.1(18) . . ?
C13 C14 H14 121.9 . . ?
N26 C25 C24 124.7(15) . . ?
N26 C25 H25 117.7 . . ?
C24 C25 H25 117.7 . . ?
O12 C15 O13 130(2) . . ?
O12 C15 C16 113(2) . . ?
O12 C15 C16A 118(2) . . ?
O13 C15 C16 117(2) . . ?
O13 C15 C16A 112(2) . . ?
Fe5 O27 H27A 127.7 . . ?
Fe5 O27 H27B 127.7 . . ?
H27A O27 H27B 104.5 . . ?
N26 C27 C28 116.8(15) . . ?
N26 C27 H27 121.6 . . ?
C28 C27 H27 121.6 . . ?
N61 C60 H60 117.2 . . ?
C59 C60 N61 125.6(18) . . ?
C59 C60 H60 117.2 . . ?
N47 C46 C45 120.9(16) . . ?
N47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
N61 C62 C63 120.7(17) . . ?
N61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C14 C9 C8 119.5(17) . . ?
C14 C9 C10 122.7(17) . . ?
C10 C9 C8 117.5(16) . . ?
C11 N12 C13 118.3(18) . . ?
N5 C4 C3 119.8(15) . . ?
N5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O10 C29 C30 109(3) . . ?
O11 C29 O10 138(3) . . ?
O11 C29 C30 113(3) . . ?
O25 C78 O26 128(2) . . ?
O25 C78 C79 125(2) . . ?
O25 C78 C79A 110(2) . . ?
O26 C78 C79 107(2) . . ?
O26 C78 C79A 121(2) . . ?
C9 C10 H10 122.7 . . ?
C9 C10 C11 114.6(18) . . ?
C11 C10 H10 122.7 . . ?
C14 C13 H13 119.1 . . ?
N12 C13 C14 121.8(18) . . ?
N12 C13 H13 119.1 . . ?
N40 C41 H41 120.0 . . ?
N40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C39 N40 C41 120.0 . . ?
N40 C39 H39 120.0 . . ?
N40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 C36 120.6(12) . . ?
C42 C37 C36 119.4(12) . . ?
C42 C37 C38 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C55 N54 C53 120(3) . . ?
C51 C56 H56 121.5 . . ?
C51 C56 C55 117(3) . . ?
C55 C56 H56 121.5 . . ?
N12 C11 C10 126(2) . . ?
N12 C11 H11 116.9 . . ?
C10 C11 H11 116.9 . . ?
C81 N82 C83 124(3) . . ?
C16 C21 H21 120.0 . . ?
C16 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C16 C15 116(2) . . ?
C17 C16 C15 123(2) . . ?
C17 C16 C21 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 N19 120.0 . . ?
N19 C18 H18 120.0 . . ?
C20 N19 C18 120.0 . . ?
C21 C20 H20 120.0 . . ?
N19 C20 C21 120.0 . . ?
N19 C20 H20 120.0 . . ?
C80 C79 C78 121(3) . . ?
C84 C79 C78 118(2) . . ?
C84 C79 C80 121(2) . . ?
C31 C30 C29 115.8(19) . . ?
C31 C30 C35 120.0 . . ?
C35 C30 C29 124.1(19) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 N1 120.0 . . ?
N1 C32 H32 120.0 . . ?
C34 N1 C32 120.0 . . ?
N1 C34 H34 120.0 . . ?
C35 C34 N1 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
N54 C53 H53 120.2 . . ?
C52 C53 N54 120(3) . . ?
C52 C53 H53 120.2 . . ?
N54 C55 C56 121(3) . . ?
N54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C79 C80 H80 121.4 . . ?
C81 C80 C79 117(3) . . ?
C81 C80 H80 121.4 . . ?
C79 C84 H84 118.7 . . ?
C79 C84 C83 123(3) . . ?
C83 C84 H84 118.7 . . ?
N82 C81 C80 121(3) . . ?
N82 C81 H81 119.7 . . ?
C80 C81 H81 119.7 . . ?
C51 C52 C53 119(3) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A N19A 120.0 . . ?
N19A C18A H18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C16A C15 121(2) . . ?
C17A C16A C21A 120.0 . . ?
C21A C16A C15 116(2) . . ?
C16A C21A H21A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C21A C20A N19A 120.0 . . ?
N19A C20A H20A 120.0 . . ?
C20A N19A C18A 120.0 . . ?
N82 C83 H83 122.7 . . ?
C84 C83 N82 115(3) . . ?
C84 C83 H83 122.7 . . ?
C31A C30A C35A 120.0 . . ?
C31A C30A C29A 116.8(14) . . ?
C35A C30A C29A 123.0(15) . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
N33A C32A C31A 120.0 . . ?
N33A C32A H32A 120.0 . . ?
C32A N33A C34A 120.0 . . ?
N33A C34A H34A 120.0 . . ?
C35A C34A N33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C30A C35A H35A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C83A N82A C81A 120.0 . . ?
N82A C83A H83A 120.0 . . ?
N82A C83A C84A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C79A C84A C83A 120.0 . . ?
C79A C84A H84A 120.0 . . ?
C84A C79A C78 116(2) . . ?
C80A C79A C78 124(2) . . ?
C80A C79A C84A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C81A C80A C79A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
N82A C81A H81A 120.0 . . ?
C80A C81A N82A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C52A C51A C50 123.4(15) . . ?
C52A C51A C56A 120.0 . . ?
C56A C51A C50 116.5(15) . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C52A C53A N54A 120.0 . . ?
N54A C53A H53A 120.0 . . ?
C55A N54A C53A 120.0 . . ?
N54A C55A H55A 120.0 . . ?
N54A C55A C56A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C51A C56A H56A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C5 O17 Fe4 128.1(19) . . ?
C5 O18 Fe5 134(2) . . ?
O17 C5 O18 126(3) . . ?
O17 C5 C12 115(2) . . ?
O18 C5 C12 117(2) . . ?
C19 C12 C5 122(2) . . ?
C19 C12 C40 120.0 . . ?
C40 C12 C5 118.1(19) . . ?
C12 C19 H19 120.0 . . ?
C26 C19 C12 120.0 . . ?
C26 C19 H19 120.0 . . ?
C19 C26 H26 120.0 . . ?
C19 C26 N33 120.0 . . ?
N33 C26 H26 120.0 . . ?
C47 N33 C26 120.0 . . ?
N33 C47 H47 120.0 . . ?
C40 C47 N33 120.0 . . ?
C40 C47 H47 120.0 . . ?
C12 C40 H40 120.0 . . ?
C47 C40 C12 120.0 . . ?
C47 C40 H40 120.0 . . ?
C5A O17A Fe4 137(3) . . ?
C5A O18A Fe5 127(3) . . ?
O17A C5A O18A 123(4) . . ?
O17A C5A C12A 131(3) . . ?
O18A C5A C12A 106(3) . . ?
C19A C12A C5A 120(3) . . ?
C19A C12A C40A 120.0 . . ?
C40A C12A C5A 120(3) . . ?
C12A C19A H19A 120.0 . . ?
C26A C19A C12A 120.0 . . ?
C26A C19A H19A 120.0 . . ?
C19A C26A H26A 120.0 . . ?
N2 C26A C19A 120.0 . . ?
N2 C26A H26A 120.0 . . ?
C26A N2 C47A 120.0 . . ?
N2 C47A H47A 120.0 . . ?
N2 C47A C40A 120.0 . . ?
C40A C47A H47A 120.0 . . ?
C12A C40A H40A 120.0 . . ?
C47A C40A C12A 120.0 . . ?
C47A C40A H40A 120.0 . . ?
C29A O10A Fe2 126(3) . . ?
C29A O11A Fe3 137(3) . . ?
O10A C29A C30A 124(2) . . ?
O11A C29A C30A 121(2) . . ?
O11A C29A O10A 114(3) . . ?

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 O6 C8 O7 8(3) . . . . ?
Fe1 O6 C8 C9 -176.8(10) . . . . ?
Fe1 O5 C36 O4 13(3) . . . . ?
Fe1 O5 C36 C37 -169.0(9) . . . . ?
Fe1 O8 C22 O9 -6(3) . . . . ?
Fe1 O8 C22 C23 174.7(10) . . . . ?
Fe1 O3 C1 O2 -6(3) . . . . ?
Fe1 O3 C1 C2 179.1(9) . . . . ?
Fe1 N75 C76 C77 -167.9(6) 1_556 . . . ?
Fe1 N75 C74 C73 167.7(6) 1_556 . . . ?
Fe2 O2 C1 O3 2(3) . . . . ?
Fe2 O2 C1 C2 177.3(10) . . . . ?
Fe2 O4 C36 O5 -8(3) . . . . ?
Fe2 O4 C36 C37 173.6(9) . . . . ?
Fe2 O12 C15 O13 11(3) . . . . ?
Fe2 O12 C15 C16 -162.9(18) . . . . ?
Fe2 O12 C15 C16A -158.9(19) . . . . ?
Fe2 O10 C29 O11 2(5) . . . . ?
Fe2 O10 C29 C30 -179(2) . . . . ?
Fe2 N47 C48 C49 -177.2(13) . . . . ?
Fe2 N47 C46 C45 176.4(14) . . . . ?
Fe2 O10A C29A C30A 138(3) . . . . ?
Fe2 O10A C29A O11A -38(5) . . . . ?
Fe4 O23 C50 O24 -24(3) . . . . ?
Fe4 O23 C50 C51 166(3) . . . . ?
Fe4 O23 C50 C51A 161.4(14) . . . . ?
Fe4 N26 C25 C24 -178.3(15) 2_655 . . . ?
Fe4 N26 C27 C28 176.0(12) 2_655 . . . ?
Fe4 O19 C57 O20 -7(3) . . . . ?
Fe4 O19 C57 C58 177.0(12) . . . . ?
Fe4 O15 C43 O16 -22(3) . . . . ?
Fe4 O15 C43 C44 156.1(13) . . . . ?
Fe4 O17 C5 O18 -24(7) . . . . ?
Fe4 O17 C5 C12 168(2) . . . . ?
Fe4 O17A C5A O18A 30(14) . . . . ?
Fe4 O17A C5A C12A -155(5) . . . . ?
Fe6 O24 C50 O23 15(3) . . . . ?
Fe6 O24 C50 C51 -175(3) . . . . ?
Fe6 O24 C50 C51A -171.5(17) . . . . ?
Fe6 O16 C43 O15 2(3) . . . . ?
Fe6 O16 C43 C44 -176.4(11) . . . . ?
Fe6 O25 C78 O26 -7(4) . . . . ?
Fe6 O25 C78 C79 175(3) . . . . ?
Fe6 O25 C78 C79A 169.1(13) . . . . ?
Fe6 O22 C71 C72 153.9(11) . . . . ?
Fe6 O22 C71 O21 -35(3) . . . . ?
Fe6 N61 C60 C59 166.7(17) 2_646 . . . ?
Fe6 N61 C62 C63 -169.2(13) 2_646 . . . ?
Fe3 N5 C6 C7 174.9(14) 2_745 . . . ?
Fe3 N5 C4 C3 -175.7(12) 2_745 . . . ?
Fe3 O13 C15 O12 -3(3) . . . . ?
Fe3 O13 C15 C16 171.3(18) . . . . ?
Fe3 O13 C15 C16A 167.9(18) . . . . ?
Fe3 O7 C8 O6 -15(3) . . . . ?
Fe3 O7 C8 C9 169.4(10) . . . . ?
Fe3 O9 C22 O8 -8(3) . . . . ?
Fe3 O9 C22 C23 170.5(11) . . . . ?
Fe3 O11 C29 O10 15(5) . . . . ?
Fe3 O11 C29 C30 -164(3) . . . . ?
Fe3 O11A C29A C30A -115(4) . . . . ?
Fe3 O11A C29A O10A 62(5) . . . . ?
Fe5 O21 C71 O22 23(3) . . . . ?
Fe5 O21 C71 C72 -166.5(11) . . . . ?
Fe5 O20 C57 O19 -2(3) . . . . ?
Fe5 O20 C57 C58 174.0(12) . . . . ?
Fe5 O26 C78 O25 -15(4) . . . . ?
Fe5 O26 C78 C79 164(2) . . . . ?
Fe5 O26 C78 C79A 169.6(14) . . . . ?
Fe5 O18 C5 O17 12(8) . . . . ?
Fe5 O18 C5 C12 179(2) . . . . ?
Fe5 O18A C5A O17A -33(12) . . . . ?
Fe5 O18A C5A C12A 151(4) . . . . ?
O6 Fe1 O1 Fe2 -144.9(6) . . . . ?
O6 Fe1 O1 Fe3 38.4(7) . . . . ?
O6 C8 C9 C14 -165.1(15) . . . . ?
O6 C8 C9 C10 21(2) . . . . ?
O24 Fe6 O14 Fe4 37.2(7) . . . . ?
O24 Fe6 O14 Fe5 -140.5(7) . . . . ?
O24 C50 C51A C52A 174(2) . . . . ?
O24 C50 C51A C56A -1(3) . . . . ?
O5 Fe1 O1 Fe2 38.4(7) . . . . ?
O5 Fe1 O1 Fe3 -138.3(6) . . . . ?
O5 C36 C37 C38 -162.8(11) . . . . ?
O5 C36 C37 C42 16.9(17) . . . . ?
O23 Fe4 O14 Fe6 -45.5(8) . . . . ?
O23 Fe4 O14 Fe5 132.3(7) . . . . ?
O23 C50 C51A C52A -11(3) . . . . ?
O23 C50 C51A C56A 173.3(18) . . . . ?
O16 Fe6 O14 Fe4 -53.7(7) . . . . ?
O16 Fe6 O14 Fe5 128.6(7) . . . . ?
O25 Fe6 O14 Fe4 -143.6(7) . . . . ?
O25 Fe6 O14 Fe5 38.7(8) . . . . ?
O25 C78 C79 C80 -179(3) . . . . ?
O25 C78 C79 C84 2(6) . . . . ?
O25 C78 C79A C84A 174(2) . . . . ?
O25 C78 C79A C80A -5(3) . . . . ?
O8 Fe1 O1 Fe2 126.9(6) . . . . ?
O8 Fe1 O1 Fe3 -49.9(7) . . . . ?
O3 Fe1 O1 Fe2 -53.3(6) . . . . ?
O3 Fe1 O1 Fe3 129.9(6) . . . . ?
O22 Fe6 O14 Fe4 126.6(7) . . . . ?
O22 Fe6 O14 Fe5 -51.2(8) . . . . ?
O4 C36 C37 C38 15.6(18) . . . . ?
O4 C36 C37 C42 -164.7(12) . . . . ?
N75 C76 C77 C72 0.0 . . . . ?
C76 N75 C74 C73 0.0 . . . . ?
C76 C77 C72 C73 0.0 . . . . ?
C76 C77 C72 C71 174.0(12) . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
C77 C72 C71 O22 -161.4(13) . . . . ?
C77 C72 C71 O21 27(2) . . . . ?
C72 C73 C74 N75 0.0 . . . . ?
C73 C72 C71 O22 12(2) . . . . ?
C73 C72 C71 O21 -159.4(13) . . . . ?
C74 N75 C76 C77 0.0 . . . . ?
O12 C15 C16 C21 19(3) . . . . ?
O12 C15 C16 C17 -164(2) . . . . ?
O12 C15 C16A C17A 169(2) . . . . ?
O12 C15 C16A C21A -29(3) . . . . ?
O13 C15 C16 C21 -155(2) . . . . ?
O13 C15 C16 C17 22(3) . . . . ?
O13 C15 C16A C17A -2(3) . . . . ?
O13 C15 C16A C21A 159(2) . . . . ?
O7 C8 C9 C14 11(2) . . . . ?
O7 C8 C9 C10 -162.9(15) . . . . ?
O19 Fe4 O14 Fe6 -136.0(7) . . . . ?
O19 Fe4 O14 Fe5 41.8(8) . . . . ?
O10 C29 C30 C31 -157(2) . . . . ?
O10 C29 C30 C35 20(4) . . . . ?
O15 Fe4 O14 Fe6 43.6(7) . . . . ?
O15 Fe4 O14 Fe5 -138.6(7) . . . . ?
C51 C56 C55 N54 6(8) . . . . ?
C23 C28 C27 N26 3(3) . . . . ?
C23 C24 C25 N26 2(3) . . . . ?
O11 C29 C30 C31 23(3) . . . . ?
O11 C29 C30 C35 -160(3) . . . . ?
C59 C58 C63 C62 6(3) . . . . ?
C59 C58 C57 O19 177.9(19) . . . . ?
C59 C58 C57 O20 1(3) . . . . ?
C50 C51 C56 C55 169(5) . . . . ?
C50 C51 C52 C53 -177(5) . . . . ?
C50 C51A C52A C53A -175(3) . . . . ?
C50 C51A C56A C55A 175(2) . . . . ?
C44 C45 C46 N47 1(3) . . . . ?
C44 C49 C48 N47 0(3) . . . . ?
C2 C7 C6 N5 1(3) . . . . ?
C2 C3 C4 N5 0(2) . . . . ?
C22 C23 C28 C27 -179.7(16) . . . . ?
C22 C23 C24 C25 177.2(18) . . . . ?
C7 C2 C1 O3 176.2(15) . . . . ?
C7 C2 C1 O2 0(2) . . . . ?
C7 C2 C3 C4 -1(2) . . . . ?
C1 C2 C7 C6 179.7(16) . . . . ?
C1 C2 C3 C4 179.8(15) . . . . ?
C3 C2 C7 C6 1(2) . . . . ?
C3 C2 C1 O3 -5(2) . . . . ?
C3 C2 C1 O2 179.4(15) . . . . ?
C58 C59 C60 N61 6(4) . . . . ?
C58 C63 C62 N61 -3(3) . . . . ?
O26 C78 C79 C80 2(5) . . . . ?
O26 C78 C79 C84 -177(3) . . . . ?
O26 C78 C79A C84A -10(3) . . . . ?
O26 C78 C79A C80A 171(2) . . . . ?
C45 C44 C49 C48 2(3) . . . . ?
C45 C44 C43 O16 174.6(18) . . . . ?
C45 C44 C43 O15 -4(3) . . . . ?
C28 C23 C22 O8 -3(3) . . . . ?
C28 C23 C22 O9 178.3(17) . . . . ?
C28 C23 C24 C25 -1(3) . . . . ?
C8 C9 C10 C11 179.0(15) . . . . ?
C49 C44 C45 C46 -2(3) . . . . ?
C49 C44 C43 O16 -3(3) . . . . ?
C49 C44 C43 O15 178.7(19) . . . . ?
C63 C58 C57 O19 8(3) . . . . ?
C63 C58 C57 O20 -168.2(19) . . . . ?
C6 N5 C4 C3 2(2) . . . . ?
C57 C58 C63 C62 175.1(17) . . . . ?
C71 C72 C73 C74 -173.7(12) . . . . ?
C36 C37 C42 C41 -179.7(12) . . . . ?
C43 C44 C45 C46 -180.0(17) . . . . ?
C43 C44 C49 C48 179.1(17) . . . . ?
C48 N47 C46 C45 0(3) . . . . ?
C24 C23 C22 O8 179.5(16) . . . . ?
C24 C23 C22 O9 1(3) . . . . ?
C24 C23 C28 C27 -2(3) . . . . ?
C14 C9 C10 C11 6(3) . . . . ?
C25 N26 C27 C28 -2(3) . . . . ?
C15 C16 C17 C18 -177(3) . . . . ?
C15 C16A C21A C20A -161(3) . . . . ?
C27 N26 C25 C24 -1(3) . . . . ?
C60 N61 C62 C63 1(3) . . . . ?
C60 C59 C58 C63 -7(3) . . . . ?
C60 C59 C58 C57 -176.4(19) . . . . ?
C46 N47 C48 C49 -1(3) . . . . ?
C62 N61 C60 C59 -3(3) . . . . ?
C9 C14 C13 N12 3(3) . . . . ?
C9 C10 C11 N12 -5(3) . . . . ?
C4 N5 C6 C7 -3(3) . . . . ?
C29 C30 C31 C32 177(3) . . . . ?
C29 C30 C35 C34 -177(3) . . . . ?
C78 C79 C80 C81 175(4) . . . . ?
C78 C79 C84 C83 -178(4) . . . . ?
C78 C79A C80A C81A 178.9(18) . . . . ?
C13 C14 C9 C8 -177.9(14) . . . . ?
C13 C14 C9 C10 -5(3) . . . . ?
C13 N12 C11 C10 3(3) . . . . ?
C41 N40 C39 C38 0.0 . . . . ?
N40 C41 C42 C37 0.0 . . . . ?
N40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 179.7(12) . . . . ?
C39 C38 C37 C42 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C42 C41 N40 C39 0.0 . . . . ?
N54 C53 C52 C51 9(8) . . . . ?
C56 C51 C50 O24 25(6) . . . . ?
C56 C51 C50 O23 -164(4) . . . . ?
C56 C51 C52 C53 -12(8) . . . . ?
C11 N12 C13 C14 -2(3) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C16 C21 C20 N19 0.0 . . . . ?
C16 C17 C18 N19 0.0 . . . . ?
C17 C18 N19 C20 0.0 . . . . ?
C18 N19 C20 C21 0.0 . . . . ?
C20 C21 C16 C15 177(3) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C79 C80 C81 N82 4(7) . . . . ?
C79 C84 C83 N82 1(7) . . . . ?
C30 C31 C32 N1 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C31 C32 N1 C34 0.0 . . . . ?
C32 N1 C34 C35 0.0 . . . . ?
N1 C34 C35 C30 0.0 . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C53 N54 C55 C56 -9(8) . . . . ?
C55 N54 C53 C52 1(8) . . . . ?
C80 C79 C84 C83 3(7) . . . . ?
C84 C79 C80 C81 -6(7) . . . . ?
C81 N82 C83 C84 -3(6) . . . . ?
C52 C51 C50 O24 -170(4) . . . . ?
C52 C51 C50 O23 1(6) . . . . ?
C52 C51 C56 C55 4(8) . . . . ?
C18A C17A C16A C15 160(3) . . . . ?
C18A C17A C16A C21A 0.0 . . . . ?
C17A C18A N19A C20A 0.0 . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C16A C21A C20A N19A 0.0 . . . . ?
C21A C20A N19A C18A 0.0 . . . . ?
N19A C18A C17A C16A 0.0 . . . . ?
C83 N82 C81 C80 1(7) . . . . ?
C30A C31A C32A N33A 0.0 . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
C31A C30A C29A O10A 173(3) . . . . ?
C31A C30A C29A O11A -10(5) . . . . ?
C31A C32A N33A C34A 0.0 . . . . ?
C32A N33A C34A C35A 0.0 . . . . ?
N33A C34A C35A C30A 0.0 . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
C35A C30A C29A O10A -12(6) . . . . ?
C35A C30A C29A O11A 165(3) . . . . ?
N82A C83A C84A C79A 0.0 . . . . ?
C83A N82A C81A C80A 0.0 . . . . ?
C83A C84A C79A C78 -179.0(17) . . . . ?
C83A C84A C79A C80A 0.0 . . . . ?
C84A C79A C80A C81A 0.0 . . . . ?
C79A C80A C81A N82A 0.0 . . . . ?
C81A N82A C83A C84A 0.0 . . . . ?
C51A C52A C53A N54A 0.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C52A C53A N54A C55A 0.0 . . . . ?
C53A N54A C55A C56A 0.0 . . . . ?
N54A C55A C56A C51A 0.0 . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
O17 Fe4 O14 Fe6 126.8(8) . . . . ?
O17 Fe4 O14 Fe5 -55.4(9) . . . . ?
O17 C5 C12 C19 -177(3) . . . . ?
O17 C5 C12 C40 -3(5) . . . . ?
O18 C5 C12 C19 14(5) . . . . ?
O18 C5 C12 C40 -171(3) . . . . ?
C5 C12 C19 C26 174(3) . . . . ?
C5 C12 C40 C47 -175(3) . . . . ?
C12 C19 C26 N33 0.0 . . . . ?
C19 C12 C40 C47 0.0 . . . . ?
C19 C26 N33 C47 0.0 . . . . ?
C26 N33 C47 C40 0.0 . . . . ?
N33 C47 C40 C12 0.0 . . . . ?
C40 C12 C19 C26 0.0 . . . . ?
O17A Fe4 O14 Fe6 143.2(13) . . . . ?
O17A Fe4 O14 Fe5 -39.0(13) . . . . ?
O17A C5A C12A C19A 173(8) . . . . ?
O17A C5A C12A C40A -9(12) . . . . ?
O18A C5A C12A C19A -11(8) . . . . ?
O18A C5A C12A C40A 167(5) . . . . ?
C5A C12A C19A C26A 178(5) . . . . ?
C5A C12A C40A C47A -178(5) . . . . ?
C12A C19A C26A N2 0.0 . . . . ?
C19A C12A C40A C47A 0.0 . . . . ?
C19A C26A N2 C47A 0.0 . . . . ?
C26A N2 C47A C40A 0.0 . . . . ?
N2 C47A C40A C12A 0.0 . . . . ?
C40A C12A C19A C26A 0.0 . . . . ?
C29A C30A C31A C32A 175(3) . . . . ?
C29A C30A C35A C34A -175(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 112 electrons were 
found in a volume of 1018Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[C3H7NO], 0.5[H2O] per Formula Unit 
which account for 100 electrons 
per unit cell.
;
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 -0.547 -0.150 0.309 416.8 54.1 '1 DMF,1 water'
2 -0.389 0.350 0.691 416.8 53.2 '1 DMF,1 water'
3 0.223 0.466 0.134 58.4 2.4 ?
4 -0.223 0.966 0.866 58.4 2.7 ?
5 0.356 0.844 0.844 34.1 0.0 ?
6 0.644 0.344 0.156 34.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-11-16
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.899
# start Validation Reply Form
_vrf_PLAT341_MUV26_Beta          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0218 Ang. 
RESPONSE: 
Disorder of the pyridyl groups led into low C-C bond precision 
;
# start Validation Reply Form
_vrf_PLAT341_sx959               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0218 Ang.  
RESPONSE: large disordered moeities lower the C-C bond precision
;
_vrf_PLAT420_MUV26_Beta          
;
PROBLEM: D-H Bond Without Acceptor O27 --H27A . Please Check 
RESPONSE: 
Residual electron density was accounted using solvent mask 
protocol in OLEX2
;
_vrf_PLAT420_sx959               
;
PROBLEM: D-H Bond Without Acceptor  O27      --H27A     .     Please Check 
RESPONSE: 
Ill shaped electrondensity from the pores was masked using the solvent mask
protocol in OLEX 2. 
;
_vrf_PLAT910_MUV26_Beta          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 17 Note 
RESPONSE: 
Missing reflexions were mask by the beamstop mask. 
;
_vrf_PLAT910_sx959               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE:
Reflexions were masked by the beamstop. 
;
####################################################################### 
# 
# 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_MUV26_alpha
_database_code_depnum_ccdc_archive 'CCDC 2217202'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Fe3 N6 O13'
_chemical_formula_sum            'C36 H24 Fe3 N6 O13'
_chemical_formula_weight         916.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   20.0962(16)
_cell_length_b                   19.1224(7)
_cell_length_c                   11.6431(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4474.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    119.6(7)
_cell_measurement_theta_max      17.2550
_cell_measurement_theta_min      2.9250
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1556
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            42082
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        17.225
_diffrn_reflns_theta_max         17.225
_diffrn_reflns_theta_min         2.882
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.6(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  -9.00   1.00   20.00    --  -15.90 131.00-111.27   69
  2  ω     -5.00  86.00   1.00   20.00    --   16.91  57.00 150.00   91
  3  ω    -52.00  39.00   1.00   20.00    --   16.91 -57.00 -30.00   91
  4  ω     -5.00  86.00   1.00   20.00    --   16.91  57.00-120.00   91
  5  ω    -42.00  49.00   1.00   20.00    --   16.91 -77.00  90.00   91
  6  ω    -15.00  42.00   1.00   20.00    --   16.91  77.00  60.00   57
  7  ω     -5.00  86.00   1.00   20.00    --   16.91  57.00 -30.00   91
  8  ω    -57.00  66.00   1.00   20.00    --   16.91 -19.00-180.00  123
  9  ω    -42.00  49.00   1.00   20.00    --   16.91 -77.00-180.00   91
 10  ω    -42.00  16.00   1.00   20.00    --  -15.90 -77.00   0.00   58
 11  ω     -7.00  66.00   1.00   20.00    --   16.91-109.00-112.92   73
 12  ω    -20.00  29.00   1.00   20.00    --   16.91  89.00 176.00   49
 13  ω     -7.00  66.00   1.00   20.00    --   16.91-109.00  21.92   73
 14  ω    -57.00  91.00   1.00   20.00    --   16.91   0.00-180.00  148
 15  ω    -57.00 -21.00   1.00   20.00    --   16.91   0.00-150.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0154727000
_diffrn_orient_matrix_UB_12      0.0307214000
_diffrn_orient_matrix_UB_13      -0.0211862000
_diffrn_orient_matrix_UB_21      -0.0280582000
_diffrn_orient_matrix_UB_22      0.0199610000
_diffrn_orient_matrix_UB_23      0.0170770000
_diffrn_orient_matrix_UB_31      0.0148618000
_diffrn_orient_matrix_UB_32      0.0056965000
_diffrn_orient_matrix_UB_33      0.0544851000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1142
_reflns_number_total             1408
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+56.0250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1854
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C00I(H00I), C22(H22), C3(H3), C5(H5), C6(H6), C13(H13), C12(H12),
 C9(H9), C16(H16), C10(H10), C17(H17)
;
_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 0.34419(15) 0.250000 0.2047(2) 0.0413(11) Uani 1 2 d S T P . .
Fe2 Fe 0.32412(10) 0.33524(10) 0.44968(15) 0.0397(9) Uani 1 1 d . . . . .
O1 O 0.3329(5) 0.250000 0.3786(10) 0.031(3) Uani 1 2 d S T P . .
O7 O 0.3659(4) 0.3088(4) 0.6028(7) 0.040(3) Uani 1 1 d . . . . .
O4 O 0.4155(4) 0.3315(5) 0.2196(7) 0.046(3) Uani 1 1 d . . . . .
O3 O 0.2765(4) 0.3915(4) 0.3309(7) 0.046(3) Uani 1 1 d . . . . .
O2 O 0.2714(4) 0.3277(5) 0.1681(7) 0.043(3) Uani 1 1 d . . . . .
O5 O 0.4076(4) 0.3802(4) 0.3959(7) 0.047(3) Uani 1 1 d . . . . .
O6 O 0.2334(4) 0.3083(4) 0.5202(7) 0.047(3) Uani 1 1 d . . . . .
N23 N 0.3643(7) 0.250000 1.0205(12) 0.036(4) Uani 1 2 d S T P . .
N4 N 0.1940(5) 0.5667(5) 0.0477(8) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.2624(6) 0.3816(8) 0.2252(14) 0.035(4) Uiso 1 1 d . . . . .
C7 C 0.4323(7) 0.3735(8) 0.2946(15) 0.041(4) Uiso 1 1 d . . . . .
C2 C 0.2355(6) 0.4455(7) 0.1649(11) 0.041(4) Uiso 1 1 d . . . . .
C14 C 0.2079(10) 0.250000 0.5379(17) 0.040(6) Uiso 1 2 d S . P . .
C20 C 0.3703(9) 0.250000 0.7827(16) 0.039(6) Uiso 1 2 d S . P . .
C21 C 0.3697(6) 0.3120(7) 0.8433(11) 0.042(4) Uiso 1 1 d . . . . .
H21 H 0.371142 0.354848 0.805432 0.050 Uiso 1 1 calc R U . . .
C00I C 0.2023(6) 0.4419(7) 0.0608(11) 0.045(4) Uiso 1 1 d . . . . .
H00I H 0.193885 0.398580 0.027529 0.054 Uiso 1 1 calc R U . . .
N11 N 0.5870(6) 0.5223(7) 0.2061(11) 0.068(4) Uiso 1 1 d . . . . .
C19 C 0.3667(9) 0.250000 0.6541(17) 0.031(5) Uiso 1 2 d S . P . .
C22 C 0.3670(6) 0.3087(7) 0.9624(12) 0.042(4) Uiso 1 1 d . . . . .
H22 H 0.366979 0.350515 1.003242 0.051 Uiso 1 1 calc R U . . .
C3 C 0.1812(6) 0.5032(7) 0.0050(12) 0.038(4) Uiso 1 1 d . . . . .
H3 H 0.157621 0.499505 -0.063554 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2241(6) 0.5696(7) 0.1501(13) 0.045(4) Uiso 1 1 d . . . . .
H5 H 0.231385 0.613261 0.183008 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2448(7) 0.5109(7) 0.2094(12) 0.046(4) Uiso 1 1 d . . . . .
H6 H 0.265235 0.516016 0.280516 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4872(7) 0.4245(7) 0.2651(12) 0.046(4) Uiso 1 1 d . . . . .
C13 C 0.5006(7) 0.4823(7) 0.3313(12) 0.051(4) Uiso 1 1 d . . . . .
H13 H 0.476444 0.490167 0.398227 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5500(7) 0.5291(8) 0.2988(12) 0.053(4) Uiso 1 1 d . . . . .
H12 H 0.557500 0.567719 0.345525 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1416(10) 0.250000 0.5935(17) 0.048(6) Uiso 1 2 d S . P . .
C9 C 0.5273(8) 0.4143(9) 0.1684(14) 0.075(5) Uiso 1 1 d . . . . .
H9 H 0.521757 0.375387 0.121398 0.090 Uiso 1 1 calc R U . . .
C16 C 0.1116(8) 0.1891(9) 0.6221(14) 0.080(5) Uiso 1 1 d . . . . .
H16 H 0.130965 0.146981 0.600428 0.096 Uiso 1 1 calc R U . . .
C10 C 0.5765(9) 0.4650(9) 0.1445(15) 0.089(6) Uiso 1 1 d . . . . .
H10 H 0.603616 0.457691 0.080886 0.107 Uiso 1 1 calc R U . . .
C17 C 0.0501(11) 0.1885(12) 0.6855(19) 0.135(8) Uiso 1 1 d . . . . .
H17 H 0.029895 0.146329 0.704999 0.162 Uiso 1 1 calc R U . . .
N18 N 0.0221(13) 0.250000 0.716(2) 0.133(9) Uiso 1 2 d S . 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 O1 2.037(12) . ?
Fe1 O4 2.124(9) 7_565 ?
Fe1 O4 2.124(9) . ?
Fe1 O2 2.129(9) . ?
Fe1 O2 2.129(9) 7_565 ?
Fe1 N23 2.183(14) 1_554 ?
Fe2 O1 1.837(5) . ?
Fe2 O7 2.035(8) . ?
Fe2 O3 1.997(9) . ?
Fe2 O5 1.986(9) . ?
Fe2 O6 2.065(9) . ?
Fe2 N4 2.225(10) 2_565 ?
O7 C19 1.273(10) . ?
O4 C7 1.233(15) . ?
O3 C1 1.276(16) . ?
O2 C1 1.238(15) . ?
O5 C7 1.286(16) . ?
O6 C14 1.244(11) . ?
N23 C22 1.312(15) . ?
N23 C22 1.312(15) 7_565 ?
N4 C3 1.337(15) . ?
N4 C5 1.339(16) . ?
C1 C2 1.511(18) . ?
C7 C8 1.512(18) . ?
C2 C00I 1.386(16) . ?
C2 C6 1.366(17) . ?
C14 C15 1.48(3) . ?
C20 C21 1.380(15) 7_565 ?
C20 C21 1.380(15) . ?
C20 C19 1.50(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(16) . ?
C00I H00I 0.9300 . ?
C00I C3 1.406(16) . ?
N11 C12 1.317(15) . ?
N11 C10 1.325(18) . ?
C22 H22 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.381(17) . ?
C6 H6 0.9300 . ?
C8 C13 1.375(17) . ?
C8 C9 1.398(18) . ?
C13 H13 0.9300 . ?
C13 C12 1.389(17) . ?
C12 H12 0.9300 . ?
C15 C16 1.353(17) . ?
C15 C16 1.353(17) 7_565 ?
C9 H9 0.9300 . ?
C9 C10 1.41(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.44(2) . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
C17 N18 1.35(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
O1 Fe1 O4 89.7(3) . 7_565 ?
O1 Fe1 O4 89.7(3) . . ?
O1 Fe1 O2 97.0(3) . 7_565 ?
O1 Fe1 O2 97.0(3) . . ?
O1 Fe1 N23 175.7(5) . 1_554 ?
O4 Fe1 O4 94.4(5) 7_565 . ?
O4 Fe1 O2 88.2(3) 7_565 7_565 ?
O4 Fe1 O2 172.9(3) 7_565 . ?
O4 Fe1 O2 88.2(3) . . ?
O4 Fe1 O2 172.9(3) . 7_565 ?
O4 Fe1 N23 87.4(4) 7_565 1_554 ?
O4 Fe1 N23 87.4(4) . 1_554 ?
O2 Fe1 O2 88.6(5) . 7_565 ?
O2 Fe1 N23 86.0(4) . 1_554 ?
O2 Fe1 N23 86.0(4) 7_565 1_554 ?
O1 Fe2 O7 97.7(4) . . ?
O1 Fe2 O3 102.2(4) . . ?
O1 Fe2 O5 99.2(4) . . ?
O1 Fe2 O6 92.4(4) . . ?
O1 Fe2 N4 174.2(4) . 2_565 ?
O7 Fe2 O6 87.3(3) . . ?
O7 Fe2 N4 80.1(3) . 2_565 ?
O3 Fe2 O7 159.9(3) . . ?
O3 Fe2 O6 89.2(4) . . ?
O3 Fe2 N4 79.8(3) . 2_565 ?
O5 Fe2 O7 92.0(3) . . ?
O5 Fe2 O3 87.4(4) . . ?
O5 Fe2 O6 168.3(4) . . ?
O5 Fe2 N4 86.3(4) . 2_565 ?
O6 Fe2 N4 82.1(4) . 2_565 ?
Fe2 O1 Fe1 117.3(3) 7_565 . ?
Fe2 O1 Fe1 117.3(3) . . ?
Fe2 O1 Fe2 125.1(6) 7_565 . ?
C19 O7 Fe2 129.5(10) . . ?
C7 O4 Fe1 136.1(9) . . ?
C1 O3 Fe2 133.9(9) . . ?
C1 O2 Fe1 124.9(9) . . ?
C7 O5 Fe2 124.9(9) . . ?
C14 O6 Fe2 130.8(11) . . ?
C22 N23 Fe1 121.0(8) . 1_556 ?
C22 N23 Fe1 121.0(8) 7_565 1_556 ?
C22 N23 C22 117.7(16) . 7_565 ?
C3 N4 Fe2 122.9(8) . 2_564 ?
C5 N4 Fe2 119.7(9) . 2_564 ?
C5 N4 C3 117.1(12) . . ?
O3 C1 C2 114.0(13) . . ?
O2 C1 O3 127.5(13) . . ?
O2 C1 C2 118.4(14) . . ?
O4 C7 O5 127.5(13) . . ?
O4 C7 C8 117.3(14) . . ?
O5 C7 C8 115.2(14) . . ?
C00I C2 C1 122.6(13) . . ?
C6 C2 C1 121.1(13) . . ?
C6 C2 C00I 116.3(13) . . ?
O6 C14 O6 127(2) 7_565 . ?
O6 C14 C15 116.3(10) 7_565 . ?
O6 C14 C15 116.3(10) . . ?
C21 C20 C21 118.6(18) . 7_565 ?
C21 C20 C19 120.7(9) . . ?
C21 C20 C19 120.7(9) 7_565 . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.1(14) . . ?
C22 C21 H21 121.0 . . ?
C2 C00I H00I 119.7 . . ?
C2 C00I C3 120.5(13) . . ?
C3 C00I H00I 119.7 . . ?
C12 N11 C10 115.8(15) . . ?
O7 C19 O7 124.0(17) 7_565 . ?
O7 C19 C20 118.0(9) 7_565 . ?
O7 C19 C20 118.0(9) . . ?
N23 C22 C21 123.7(14) . . ?
N23 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
N4 C3 C00I 121.8(12) . . ?
N4 C3 H3 119.1 . . ?
C00I C3 H3 119.1 . . ?
N4 C5 H5 118.4 . . ?
N4 C5 C6 123.2(13) . . ?
C6 C5 H5 118.4 . . ?
C2 C6 C5 120.9(13) . . ?
C2 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C13 C8 C7 122.3(14) . . ?
C13 C8 C9 116.9(14) . . ?
C9 C8 C7 120.9(14) . . ?
C8 C13 H13 119.9 . . ?
C8 C13 C12 120.3(14) . . ?
C12 C13 H13 119.9 . . ?
N11 C12 C13 124.3(14) . . ?
N11 C12 H12 117.8 . . ?
C13 C12 H12 117.8 . . ?
C16 C15 C14 120.6(11) . . ?
C16 C15 C14 120.6(11) 7_565 . ?
C16 C15 C16 119(2) . 7_565 ?
C8 C9 H9 121.1 . . ?
C8 C9 C10 117.8(16) . . ?
C10 C9 H9 121.1 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(19) . . ?
C17 C16 H16 119.4 . . ?
N11 C10 C9 124.9(17) . . ?
N11 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
C16 C17 H17 120.5 . . ?
N18 C17 C16 119(2) . . ?
N18 C17 H17 120.5 . . ?
C17 N18 C17 121(3) . 7_565 ?

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 O4 C7 O5 -1(2) . . . . ?
Fe1 O4 C7 C8 -179.3(8) . . . . ?
Fe1 O2 C1 O3 -24.9(19) . . . . ?
Fe1 O2 C1 C2 151.2(9) . . . . ?
Fe1 N23 C22 C21 -170.1(10) 1_556 . . . ?
Fe2 O7 C19 O7 30(3) . . . 7_565 ?
Fe2 O7 C19 C20 -151.2(11) . . . . ?
Fe2 O3 C1 O2 7(2) . . . . ?
Fe2 O3 C1 C2 -169.8(8) . . . . ?
Fe2 O5 C7 O4 -11.7(19) . . . . ?
Fe2 O5 C7 C8 167.1(8) . . . . ?
Fe2 O6 C14 O6 3(3) . . . 7_565 ?
Fe2 O6 C14 C15 178.6(11) . . . . ?
Fe2 N4 C3 C00I 170.0(9) 2_564 . . . ?
Fe2 N4 C5 C6 -171.4(10) 2_564 . . . ?
O7 Fe2 O1 Fe1 -150.1(5) . . . . ?
O7 Fe2 O1 Fe2 36.2(8) . . . 7_565 ?
O4 C7 C8 C13 166.2(13) . . . . ?
O4 C7 C8 C9 -14.3(19) . . . . ?
O3 Fe2 O1 Fe1 32.6(7) . . . . ?
O3 Fe2 O1 Fe2 -141.1(6) . . . 7_565 ?
O3 C1 C2 C00I -163.5(12) . . . . ?
O3 C1 C2 C6 18.5(18) . . . . ?
O2 C1 C2 C00I 19.9(19) . . . . ?
O2 C1 C2 C6 -158.1(13) . . . . ?
O5 Fe2 O1 Fe1 -56.7(6) . . . . ?
O5 Fe2 O1 Fe2 129.6(7) . . . 7_565 ?
O5 C7 C8 C13 -12.7(19) . . . . ?
O5 C7 C8 C9 166.8(13) . . . . ?
O6 Fe2 O1 Fe1 122.3(6) . . . . ?
O6 Fe2 O1 Fe2 -51.4(7) . . . 7_565 ?
O6 C14 C15 C16 176.2(17) 7_565 . . 7_565 ?
O6 C14 C15 C16 -176.2(17) . . . . ?
O6 C14 C15 C16 0(3) 7_565 . . . ?
O6 C14 C15 C16 0(3) . . . 7_565 ?
N4 C5 C6 C2 0(2) . . . . ?
C1 C2 C00I C3 -176.7(12) . . . . ?
C1 C2 C6 C5 175.6(12) . . . . ?
C7 C8 C13 C12 -177.8(12) . . . . ?
C7 C8 C9 C10 178.4(13) . . . . ?
C2 C00I C3 N4 2.1(19) . . . . ?
C14 C15 C16 C17 174.2(17) . . . . ?
C20 C21 C22 N23 -1(2) . . . . ?
C21 C20 C21 C22 -2(3) 7_565 . . . ?
C21 C20 C19 O7 178.4(15) 7_565 . . . ?
C21 C20 C19 O7 -178.4(15) . . . 7_565 ?
C21 C20 C19 O7 -3(3) 7_565 . . 7_565 ?
C21 C20 C19 O7 3(3) . . . . ?
C00I C2 C6 C5 -2.5(19) . . . . ?
C19 C20 C21 C22 174.1(14) . . . . ?
C22 N23 C22 C21 3(3) 7_565 . . . ?
C3 N4 C5 C6 3.1(19) . . . . ?
C5 N4 C3 C00I -4.3(18) . . . . ?
C6 C2 C00I C3 1.4(19) . . . . ?
C8 C13 C12 N11 0(2) . . . . ?
C8 C9 C10 N11 -1(2) . . . . ?
C13 C8 C9 C10 -2(2) . . . . ?
C12 N11 C10 C9 3(2) . . . . ?
C15 C16 C17 N18 0(3) . . . . ?
C9 C8 C13 C12 3(2) . . . . ?
C16 C15 C16 C17 -2(3) 7_565 . . . ?
C16 C17 N18 C17 2(5) . . . 7_565 ?
C10 N11 C12 C13 -3(2) . . . . ?

_olex2_date_sample_data_collection 2022-02-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.172
_oxdiff_exptl_absorpt_empirical_full_min 0.851
_vrf_PLAT201_MUV26_alpha         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 22 Report
RESPONSE: 
Atoms had to be modelled isotropically to maximize the 
data/parameter ratio
;
_vrf_PLAT201_sx990               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         22 Report
RESPONSE:
In order to maximize the data/parameter ratio, carbon and nitrogen atoms
had to be refined isotropically
;
_vrf_PLAT341_MUV26_alpha         
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02083 Ang.
RESPONSE: 
Disorder in the pyridyl groups caused the low C-C bond precision 
;
_vrf_PLAT341_sx990               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01661 Ang.  
RESPONSE: 
C-C bond low precision is consequence of the data's poor resolution
;
_vrf_PLAT601_MUV26_alpha         
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 224 Ang**3
RESPONSE: 
Remaining electron density was weak couldn't be modelled with any 
chemically sensible spicies. 
;
# start Validation Reply Form
_vrf_THETM01_MUV26_alpha         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
Crystals only diffracted to 1.2 A of resolution, so the data 
was trimmed accordingly
;
_vrf_THETM01_sx990               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
Crystals diffracted to 1.2 A of resolution so the data had to be trimmed
accordingly. 
;
####################################################################### 
# 
# 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_MUV26_Beta_DMF
_database_code_depnum_ccdc_archive 'CCDC 2217200'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H25 Fe3 N6 O13.5'
_chemical_formula_sum            'C36 H25 Fe3 N6 O13.50'
_chemical_formula_weight         925.17
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         Fe1C10H10N10O10
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3799(7)
_cell_length_b                   21.7382(10)
_cell_length_c                   20.9849(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.392(6)
_cell_angle_gamma                90
_cell_volume                     4624.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7004
_cell_measurement_temperature    120.05(10)
_cell_measurement_theta_max      19.2120
_cell_measurement_theta_min      3.6600
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1631
_diffrn_reflns_av_unetI/netI     0.1713
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81339
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         3.218
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00   7.00   1.00   30.00    --  -14.89 -57.00  30.00   91
  2  ω    -82.00   8.00   1.00   30.00    --  -14.89 -64.00-165.48   90
  3  ω    -82.00   8.00   1.00   30.00    --  -14.89 -64.00 118.36   90
  4  ω    -83.00  10.00   1.00   30.00    --  -14.89 -69.00 -72.40   93
  5  ω    -54.00  45.00   1.00   30.00    --   15.67 -75.00 -74.32   99
  6  ω    -17.00  44.00   1.00   30.00    --   15.67 -74.00 110.87   61
  7  ω    -54.00  45.00   1.00   30.00    --   15.67 -75.00  34.55   99
  8  ω    -54.00 -16.00   1.00   30.00    --   15.67 -75.00-171.70   38
  9  ω    -17.00  33.00   1.00   30.00    --   15.67 -74.00-122.17   50
 10  ω    -17.00  45.00   1.00   30.00    --   15.67 -75.00 -27.30   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0012168000
_diffrn_orient_matrix_UB_12      -0.0307460000
_diffrn_orient_matrix_UB_13      -0.0111674000
_diffrn_orient_matrix_UB_21      -0.0679654000
_diffrn_orient_matrix_UB_22      0.0020866000
_diffrn_orient_matrix_UB_23      -0.0149540000
_diffrn_orient_matrix_UB_31      0.0166084000
_diffrn_orient_matrix_UB_32      0.0107240000
_diffrn_orient_matrix_UB_33      -0.0291465000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9394
_reflns_number_total             16312
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 2755 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         16312
_refine_ls_number_restraints     2422
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1941
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C81-C83 \\sim C81A-C83A
 with sigma of 0.04
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C21-C16 \\sim C21A-C16A
 with sigma of 0.02
 C32-N1 \\sim C32A-N33A
 with sigma of 0.02
 C21-C18A \\sim C21A-C20A
 with sigma of 0.02
 N1-C34 \\sim N33A-C34A
 with sigma of 0.02
 C35-C34 \\sim C35A-C34A
 with sigma of 0.02
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C29-C35 \\sim C29-C35A
 with sigma of 0.04
 C50-C56 \\sim C50-C56A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 N19-C18 \\sim N19-C20
 with sigma of 0.02
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 N19-C18A \\sim N19-C20A
 with sigma of 0.02
 C31-N1 \\sim C31A-N33A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C79-C80 \\sim C79A-C80A
 with sigma of 0.02
 N1-C35 \\sim N33A-C35A
 with sigma of 0.04
 C18-C17 \\sim C20-C17A
 with sigma of 0.02
 C15-C21 \\sim C15-C21A
 with sigma of 0.04
 C79-C83 \\sim C79A-C83A
 with sigma of 0.04
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
 N54-C53 \\sim N54A-C53A
 with sigma of 0.02
 C21-N19 \\sim C21A-N19
 with sigma of 0.04
 C21-C17 \\sim C21A-C17A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C16-C18 \\sim C16A-C20
 with sigma of 0.04
 C16-C18A \\sim C16A-C20A
 with sigma of 0.04
 N19-C17 \\sim N19-C17A
 with sigma of 0.04
 N82-C84 \\sim N82A-C84A
 with sigma of 0.04
 N19-C18A \\sim N19A-C18A
 with sigma of 0.02
 N19-C20A \\sim N19A-C20A
 with sigma of 0.02
 N19-C20 \\sim N19A-C20
 with sigma of 0.02
 C51-C56 \\sim C51A-C56A
 with sigma of 0.02
 N19-C18 \\sim N19A-C18
 with sigma of 0.02
 C53-C52 \\sim C53A-C52A
 with sigma of 0.02
 N82-C81 \\sim N82A-C81A
 with sigma of 0.02
 C78-C84 \\sim C78-C84A
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 N54-C56 \\sim N54A-C56A
 with sigma of 0.04
 C78-C79 \\sim C78-C79A
 with sigma of 0.02
 N82-C83 \\sim N82A-C83A
 with sigma of 0.02
 C79-C84 \\sim C79A-C84A
 with sigma of 0.02
 C80-C81 \\sim C80A-C81A
 with sigma of 0.02
 C84-C83 \\sim C84A-C83A
 with sigma of 0.02
 C78-C80 \\sim C78-C80A
 with sigma of 0.04
 N82-C80 \\sim N82A-C80A
 with sigma of 0.04
 C79-C81 \\sim C79A-C81A
 with sigma of 0.04
 C80-C84 \\sim C80A-C84A
 with sigma of 0.04
 C51-C50 \\sim C51A-C50
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 N54-C55 \\sim N54A-C55A
 with sigma of 0.02
 C56-C55 \\sim C56A-C55A
 with sigma of 0.02
 C51-C55 \\sim C51A-C55A
 with sigma of 0.04
 C50-C52 \\sim C50-C52A
 with sigma of 0.04
 N54-C52 \\sim N54A-C52A
 with sigma of 0.04
 C56-C52 \\sim C56A-C52A
 with sigma of 0.04
 Fe5-O18 \\sim Fe5-O18A
 with sigma of 0.02
 Fe4-O17 \\sim Fe4-O17A
 with sigma of 0.02
 O17-C5 \\sim O17A-C5A
 with sigma of 0.02
 N33-C40 \\sim N2-C40A
 with sigma of 0.04
 O18-C5 \\sim O18A-C5A
 with sigma of 0.02
 C5-C19 \\sim C5A-C19A
 with sigma of 0.04
 O18-C12 \\sim O18A-C12A
 with sigma of 0.04
 C12-C40 \\sim C12A-C40A
 with sigma of 0.02
 C5-C40 \\sim C5A-C40A
 with sigma of 0.04
 C12-C19 \\sim C12A-C19A
 with sigma of 0.02
 N33-C26 \\sim N2-C26A
 with sigma of 0.02
 C12-C47 \\sim C12A-C47A
 with sigma of 0.04
 N33-C47 \\sim N2-C47A
 with sigma of 0.02
 C40-C47 \\sim C40A-C47A
 with sigma of 0.02
 N33-C19 \\sim N2-C19A
 with sigma of 0.04
 C40-C19 \\sim C40A-C19A
 with sigma of 0.04
 C19-C26 \\sim C19A-C26A
 with sigma of 0.02
 C26-C47 \\sim C26A-C47A
 with sigma of 0.04
 Fe4-C5 \\sim Fe4-C5A
 with sigma of 0.04
 C12-C26 \\sim C12A-C26A
 with sigma of 0.04
 Fe5-C5 \\sim Fe5-C5A
 with sigma of 0.04
 C5-C12 \\sim C5A-C12A
 with sigma of 0.02
 O17-O18 \\sim O17A-O18A
 with sigma of 0.04
 O17-C12 \\sim O17A-C12A
 with sigma of 0.04
2. Restrained planarity
 N82A, C79A, C80A, C84A, C81A, C83A, C78
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C21 \\sim C16 \\sim N19 \\sim C18 \\sim C17 \\sim C18A \\sim C21A \\sim C16A
\\sim C20 \\sim C17A \\sim C20A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C30 \\sim C31 \\sim C32 \\sim N1 \\sim C35 \\sim C34 \\sim C30A \\sim C31A
\\sim N33A \\sim C35A \\sim C34A \\sim C32A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C51 \\sim N54 \\sim C56 \\sim C53 \\sim C55 \\sim C52 \\sim C51A \\sim N54A
\\sim C56A \\sim C53A \\sim C55A \\sim C52A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N82 \\sim C79 \\sim C80 \\sim C84 \\sim C81 \\sim C83 \\sim N82A \\sim C79A
\\sim C80A \\sim C84A \\sim C81A \\sim C83A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C21 \\sim C16 \\sim N19 \\sim C18 \\sim C17 \\sim C18A \\sim C21A \\sim C16A
\\sim C20 \\sim C17A \\sim C20A \\sim N19A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O17 \\sim O18 \\sim C5 \\sim O17A \\sim O18A \\sim C5A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C12 \\sim N33 \\sim C40 \\sim C19 \\sim C26 \\sim C47 \\sim C12A \\sim N2 \\sim
C40A \\sim C19A \\sim C26A \\sim C47A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O17A \\sim O17: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
N19 \\sim N19A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
Uanis(O17) \\sim Ueq, Uanis(O17A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(N33A)=Sof(C34A)=
 Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(1)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(N1)=Sof(C35)=Sof(H35)=
 Sof(C34)=Sof(H34)=FVAR(1)
 Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(C21A)=Sof(H21A)=
 Sof(C20A)=Sof(H20A)=Sof(N19A)=1-FVAR(2)
 Sof(C21)=Sof(H21)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(N19)=
 Sof(C20)=Sof(H20)=FVAR(2)
 Sof(N82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=Sof(C79A)=Sof(C80A)=
 Sof(H80A)=Sof(C81A)=Sof(H81A)=1-FVAR(3)
 Sof(N82)=Sof(C79)=Sof(C80)=Sof(H80)=Sof(C84)=Sof(H84)=Sof(C81)=Sof(H81)=
 Sof(C83)=Sof(H83)=FVAR(3)
 Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(N54A)=Sof(C55A)=
 Sof(H55A)=Sof(C56A)=Sof(H56A)=1-FVAR(4)
 Sof(C51)=Sof(N54)=Sof(C56)=Sof(H56)=Sof(C53)=Sof(H53)=Sof(C55)=Sof(H55)=
 Sof(C52)=Sof(H52)=FVAR(4)
 Sof(O17A)=Sof(O18A)=Sof(C5A)=Sof(C12A)=Sof(C19A)=Sof(H19A)=Sof(C26A)=
 Sof(H26A)=Sof(N2)=Sof(C47A)=Sof(H47A)=Sof(C40A)=Sof(H40A)=1-FVAR(5)
 Sof(O17)=Sof(O18)=Sof(C5)=Sof(C12)=Sof(C19)=Sof(H19)=Sof(C26)=Sof(H26)=
 Sof(N33)=Sof(C47)=Sof(H47)=Sof(C40)=Sof(H40)=FVAR(5)
6.a Riding coordinates:
 O27(H27A,H27B)
6.b Aromatic/amide H refined with riding coordinates:
 C76(H76), C77(H77), C73(H73), C74(H74), C59(H59), C7(H7), C3(H3), C45(H45),
 C28(H28), C49(H49), C63(H63), C6(H6), C48(H48), C24(H24), C14(H14), C25(H25),
 C27(H27), C60(H60), C46(H46), C62(H62), C4(H4), C10(H10), C13(H13), C41(H41),
 C39(H39), C38(H38), C42(H42), C56(H56), C11(H11), C21(H21), C17(H17), C18(H18),
  C20(H20), C53(H53), C55(H55), C80(H80), C31(H31), C84(H84), C81(H81),
 C32(H32), C52(H52), C35(H35), C18A(H18A), C17A(H17A), C21A(H21A), C20A(H20A),
 C83(H83), C34(H34), C31A(H31A), C32A(H32A), C34A(H34A), C35A(H35A), C83A(H83A),
  C84A(H84A), C80A(H80A), C81A(H81A), C52A(H52A), C53A(H53A), C55A(H55A),
 C56A(H56A), C19(H19), C26(H26), C47(H47), C40(H40), C19A(H19A), C26A(H26A),
 C47A(H47A), C40A(H40A)
6.c Fitted hexagon refined as free rotating group:
 N75(C76,C77,C72,C73,C74), C41(N40,C39,C38,C37,C42), C21(C16,C17,C18,N19,C20),
 C18A(C17A,C16A,C21A,C20A,N19A), C30A(C31A,C32A,N33A,C34A,C35A), N82A(C83A,C84A,
 C79A,C80A,C81A), C51A(C52A,C53A,N54A,C55A,C56A), C12(C19,C26,N33,C47,C40),
 C12A(C19A,C26A,N2,C47A,C40A)
;
_atom_sites_solution_hydrogens   mixed
_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 0.77012(19) 0.60644(8) -0.09829(8) 0.0300(5) Uani 1 1 d . . . . .
Fe2 Fe 0.7510(2) 0.61851(8) 0.05485(8) 0.0344(5) Uani 1 1 d . . . . .
Fe4 Fe 0.58025(19) 0.40300(8) 0.38929(8) 0.0320(5) Uani 1 1 d D . . . .
Fe6 Fe 0.6246(2) 0.53188(8) 0.46937(9) 0.0332(5) Uani 1 1 d . . . . .
Fe3 Fe 0.9074(2) 0.72551(8) -0.01603(9) 0.0348(5) Uani 1 1 d . . . . .
Fe5 Fe 0.7997(3) 0.40603(11) 0.52660(10) 0.0620(7) Uani 1 1 d D . . . .
O6 O 0.9440(9) 0.6213(4) -0.1257(4) 0.042(2) Uani 1 1 d . . . . .
O24 O 0.4219(9) 0.5226(4) 0.4354(4) 0.042(2) Uani 1 1 d . . . . .
O1 O 0.8144(9) 0.6509(4) -0.0215(4) 0.0326(18) Uani 1 1 d . . . . .
O14 O 0.6692(9) 0.4458(4) 0.4611(4) 0.042(2) Uani 1 1 d . . . . .
O5 O 0.5865(9) 0.5842(4) -0.0965(4) 0.042(2) Uani 1 1 d . . . . .
O23 O 0.3954(10) 0.4292(4) 0.3868(5) 0.051(2) Uani 1 1 d . . . . .
O16 O 0.6477(9) 0.5562(4) 0.3751(4) 0.037(2) Uani 1 1 d . . . . .
O25 O 0.8155(11) 0.5594(5) 0.5079(5) 0.055(2) Uani 1 1 d . . . . .
O8 O 0.6921(10) 0.6808(4) -0.1533(4) 0.042(2) Uani 1 1 d . . . . .
O3 O 0.8374(8) 0.5242(4) -0.0606(4) 0.0311(19) Uani 1 1 d . . . . .
O2 O 0.8306(10) 0.5287(4) 0.0448(4) 0.043(2) Uani 1 1 d . . . . .
N5 N 1.0000(12) 0.3169(5) 0.0121(5) 0.036(3) Uani 1 1 d . . . . .
O22 O 0.6003(10) 0.5212(4) 0.5671(4) 0.047(2) Uani 1 1 d . . . . .
N26 N 0.5170(11) 0.8489(5) -0.3033(5) 0.033(2) Uani 1 1 d . . . . .
O4 O 0.5668(10) 0.5835(5) 0.0075(5) 0.055(2) Uani 1 1 d . . . . .
N75 N 0.7257(8) 0.5586(4) 0.8062(3) 0.039(3) Uani 1 1 d G . . . .
C76 C 0.8185(7) 0.5192(4) 0.7895(3) 0.047(3) Uani 1 1 d G . . . .
H76 H 0.894706 0.507918 0.821183 0.056 Uiso 1 1 calc R U . . .
C77 C 0.7999(8) 0.4963(4) 0.7263(4) 0.046(3) Uani 1 1 d G . . . .
H77 H 0.863402 0.469353 0.714858 0.055 Uiso 1 1 calc R U . . .
C72 C 0.6885(9) 0.5128(4) 0.6799(3) 0.039(3) Uani 1 1 d G . . . .
C73 C 0.5956(8) 0.5522(4) 0.6966(3) 0.047(3) Uani 1 1 d G . . . .
H73 H 0.519418 0.563472 0.664930 0.057 Uiso 1 1 calc R U . . .
C74 C 0.6142(8) 0.5751(4) 0.7598(4) 0.047(3) Uani 1 1 d G . . . .
H74 H 0.550720 0.602037 0.771256 0.056 Uiso 1 1 calc R U . . .
O12 O 0.9282(10) 0.6450(4) 0.1192(4) 0.048(2) Uani 1 1 d . . . . .
O13 O 1.0388(10) 0.7088(4) 0.0669(4) 0.049(2) Uani 1 1 d . . . . .
O7 O 1.0450(10) 0.6998(4) -0.0667(5) 0.048(2) Uani 1 1 d . . . . .
O19 O 0.5430(10) 0.3276(4) 0.4373(4) 0.045(2) Uani 1 1 d . . . . .
O9 O 0.8040(10) 0.7599(4) -0.1037(4) 0.052(2) Uani 1 1 d . . . . .
O10 O 0.6540(10) 0.7027(5) 0.0637(5) 0.054(2) Uani 1 1 d . . . . .
O15 O 0.5936(12) 0.4673(5) 0.3246(4) 0.059(3) Uani 1 1 d . . . . .
N47 N 0.6982(11) 0.5877(5) 0.1436(5) 0.039(2) Uani 1 1 d . . . . .
N61 N 0.4299(11) 0.1277(5) 0.5222(5) 0.038(3) Uani 1 1 d . . . . .
C51 C 0.206(2) 0.4958(14) 0.3817(18) 0.052(6) Uani 0.55(6) 1 d D U P A 1
C23 C 0.6517(13) 0.7769(6) -0.2019(6) 0.030(3) Uani 1 1 d . . . . .
O21 O 0.7405(12) 0.4434(5) 0.6044(5) 0.069(3) Uani 1 1 d . . . . .
O11 O 0.7828(11) 0.7697(5) 0.0291(5) 0.056(2) Uani 1 1 d . . . . .
O20 O 0.6841(12) 0.3270(4) 0.5340(5) 0.060(3) Uani 1 1 d . . . . .
C59 C 0.5677(16) 0.2135(6) 0.5644(7) 0.050(4) Uani 1 1 d . . . . .
H59 H 0.626062 0.231804 0.600517 0.060 Uiso 1 1 calc R U . . .
C50 C 0.3503(15) 0.4828(7) 0.4016(7) 0.043(3) Uani 1 1 d D . . . .
C44 C 0.6522(14) 0.5465(6) 0.2619(6) 0.036(3) Uani 1 1 d . . . . .
C2 C 0.9046(13) 0.4367(6) 0.0011(6) 0.034(3) Uani 1 1 d . . . . .
C22 C 0.7211(14) 0.7335(6) -0.1487(6) 0.038(3) Uani 1 1 d . . . . .
C7 C 0.9323(16) 0.4058(6) 0.0611(6) 0.051(4) Uani 1 1 d . . . . .
H7 H 0.922222 0.426178 0.099787 0.062 Uiso 1 1 calc R U . . .
C1 C 0.8517(14) 0.5027(6) -0.0056(6) 0.034(3) Uani 1 1 d . . . . .
C3 C 0.9286(14) 0.4074(6) -0.0511(6) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.910733 0.427016 -0.092488 0.047 Uiso 1 1 calc R U . . .
C58 C 0.5350(16) 0.2438(6) 0.5041(7) 0.047(3) Uani 1 1 d . . . . .
O26 O 0.9346(12) 0.4747(6) 0.5334(6) 0.082(3) Uani 1 1 d . . . . .
C45 C 0.6440(15) 0.5062(6) 0.2103(6) 0.048(4) Uani 1 1 d . . . . .
H45 H 0.623237 0.464096 0.214977 0.057 Uiso 1 1 calc R U . . .
C28 C 0.5592(14) 0.7509(6) -0.2534(6) 0.044(4) Uani 1 1 d . . . . .
H28 H 0.542730 0.707830 -0.254597 0.053 Uiso 1 1 calc R U . . .
C8 C 1.0340(14) 0.6599(6) -0.1119(7) 0.039(3) Uani 1 1 d . . . . .
C49 C 0.6778(13) 0.6078(6) 0.2535(6) 0.039(3) Uani 1 1 d . . . . .
H49 H 0.679469 0.636802 0.287495 0.047 Uiso 1 1 calc R U . . .
C63 C 0.4425(16) 0.2123(7) 0.4535(7) 0.053(4) Uani 1 1 d . . . . .
H63 H 0.415400 0.230583 0.411715 0.063 Uiso 1 1 calc R U . . .
C6 C 0.9729(17) 0.3479(6) 0.0633(7) 0.055(5) Uani 1 1 d . . . . .
H6 H 0.983489 0.326713 0.103751 0.066 Uiso 1 1 calc R U . . .
C57 C 0.5891(16) 0.3046(6) 0.4909(7) 0.045(3) Uani 1 1 d . . . . .
C71 C 0.6719(16) 0.4910(7) 0.6098(7) 0.048(3) Uani 1 1 d . . . . .
C36 C 0.5266(16) 0.5710(7) -0.0529(8) 0.050(3) Uani 1 1 d . . . . .
C43 C 0.6280(14) 0.5228(6) 0.3256(6) 0.041(3) Uani 1 1 d . . . . .
C48 C 0.7005(15) 0.6250(6) 0.1953(6) 0.048(4) Uani 1 1 d . . . . .
H48 H 0.719820 0.667179 0.190148 0.057 Uiso 1 1 calc R U . . .
C24 C 0.6718(16) 0.8384(6) -0.2015(7) 0.053(4) Uani 1 1 d . . . . .
H24 H 0.730989 0.857618 -0.166311 0.063 Uiso 1 1 calc R U . . .
C14 C 1.2560(16) 0.6881(8) -0.1291(8) 0.056(4) Uani 1 1 d . . . . .
H14 H 1.270702 0.711640 -0.090056 0.067 Uiso 1 1 calc R U . . .
C25 C 0.6032(15) 0.8732(6) -0.2543(7) 0.048(4) Uani 1 1 d . . . . .
H25 H 0.619518 0.916171 -0.254772 0.058 Uiso 1 1 calc R U . . .
C15 C 1.0264(17) 0.6744(8) 0.1146(7) 0.060(4) Uani 1 1 d D . . . .
O27 O 0.9382(14) 0.3602(6) 0.5979(6) 0.099(4) Uani 1 1 d . . . . .
H27A H 0.951697 0.361582 0.639395 0.148 Uiso 1 1 d R U . . .
H27B H 0.998577 0.336932 0.589825 0.148 Uiso 1 1 d R U . . .
C27 C 0.4937(15) 0.7880(6) -0.3012(6) 0.044(4) Uani 1 1 d . . . . .
H27 H 0.428276 0.770337 -0.334869 0.053 Uiso 1 1 calc R U . . .
C60 C 0.5132(16) 0.1569(6) 0.5697(7) 0.053(4) Uani 1 1 d . . . . .
H60 H 0.536924 0.136680 0.610691 0.063 Uiso 1 1 calc R U . . .
C46 C 0.6667(16) 0.5283(6) 0.1514(6) 0.049(4) Uani 1 1 d . . . . .
H46 H 0.659764 0.500813 0.115682 0.059 Uiso 1 1 calc R U . . .
C62 C 0.3952(16) 0.1575(6) 0.4654(6) 0.048(4) Uani 1 1 d . . . . .
H62 H 0.332825 0.138486 0.431321 0.057 Uiso 1 1 calc R U . . .
C9 C 1.1411(15) 0.6575(7) -0.1489(7) 0.050(3) Uani 1 1 d . . . . .
N12 N 1.3343(16) 0.6561(7) -0.2227(8) 0.078(4) Uani 1 1 d . . . . .
C4 C 0.9792(16) 0.3486(6) -0.0447(6) 0.049(4) Uani 1 1 d . . . . .
H4 H 1.000522 0.329504 -0.081796 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6742(17) 0.7545(7) 0.0426(8) 0.053(3) Uani 1 1 d D . . . .
C78 C 0.9197(18) 0.5320(9) 0.5282(9) 0.072(5) Uani 1 1 d D . . . .
C10 C 1.1198(17) 0.6283(8) -0.2108(7) 0.062(4) Uani 1 1 d . . . . .
H10 H 1.037501 0.609893 -0.229844 0.075 Uiso 1 1 calc R U . . .
C13 C 1.3543(18) 0.6853(8) -0.1662(9) 0.067(4) Uani 1 1 d . . . . .
H13 H 1.436829 0.704796 -0.150108 0.080 Uiso 1 1 calc R U . . .
C41 C 0.2388(16) 0.4840(8) -0.1534(6) 0.139(10) Uani 1 1 d G . . . .
H41 H 0.217750 0.463745 -0.194441 0.167 Uiso 1 1 calc R U . . .
N40 N 0.1468(11) 0.4861(7) -0.1141(8) 0.135(7) Uani 1 1 d G . . . .
C39 C 0.1775(12) 0.5157(8) -0.0540(7) 0.106(6) Uani 1 1 d G . . . .
H39 H 0.114680 0.517133 -0.027157 0.127 Uiso 1 1 calc R U . . .
C38 C 0.3002(14) 0.5433(7) -0.0333(6) 0.122(8) Uani 1 1 d G . . . .
H38 H 0.321210 0.563536 0.007728 0.146 Uiso 1 1 calc R U . . .
C37 C 0.3922(11) 0.5412(7) -0.0726(7) 0.080(5) Uani 1 1 d G . . . .
C42 C 0.3614(13) 0.5116(7) -0.1327(6) 0.110(8) Uani 1 1 d G . . . .
H42 H 0.424284 0.510149 -0.159557 0.132 Uiso 1 1 calc R U . . .
N54 N -0.058(3) 0.5227(17) 0.341(2) 0.091(8) Uani 0.55(6) 1 d D U P A 1
C56 C 0.158(3) 0.5522(17) 0.392(2) 0.062(8) Uani 0.55(6) 1 d D U P A 1
H56 H 0.218013 0.582691 0.412742 0.074 Uiso 0.55(6) 1 calc R U P A 1
C11 C 1.2263(19) 0.6278(10) -0.2426(9) 0.084(6) Uani 1 1 d . . . . .
H11 H 1.216573 0.604604 -0.281717 0.101 Uiso 1 1 calc R U . . .
N82 N 1.285(2) 0.6284(13) 0.5836(16) 0.082(7) Uani 0.61(3) 1 d D U P B 1
C21 C 1.176(5) 0.600(2) 0.179(3) 0.097(11) Uani 0.20(2) 1 d DG U P C 1
H21 H 1.123083 0.567183 0.157152 0.116 Uiso 0.20(2) 1 calc R U P C 1
C16 C 1.169(3) 0.658(2) 0.150(3) 0.087(7) Uani 0.20(2) 1 d DG U P C 1
C17 C 1.247(5) 0.705(2) 0.182(3) 0.097(12) Uani 0.20(2) 1 d DG U P C 1
H17 H 1.241654 0.745096 0.162329 0.117 Uiso 0.20(2) 1 calc R U P C 1
C18 C 1.333(6) 0.695(3) 0.241(3) 0.102(13) Uani 0.20(2) 1 d DG U P C 1
H18 H 1.385969 0.727479 0.262737 0.123 Uiso 0.20(2) 1 calc R U P C 1
N19 N 1.340(5) 0.637(3) 0.2696(19) 0.086(10) Uani 0.20(2) 1 d DG U P C 1
C20 C 1.262(5) 0.589(3) 0.238(3) 0.096(13) Uani 0.20(2) 1 d DG U P C 1
H20 H 1.267402 0.549566 0.257562 0.115 Uiso 0.20(2) 1 calc R U P C 1
C79 C 1.058(2) 0.5640(13) 0.5521(17) 0.074(7) Uani 0.61(3) 1 d D U P B 1
C30 C 0.578(4) 0.8032(16) 0.048(3) 0.082(9) Uani 0.40(2) 1 d D U P D 1
C53 C -0.012(3) 0.4694(16) 0.322(2) 0.078(9) Uani 0.55(6) 1 d D U P A 1
H53 H -0.069796 0.442623 0.293276 0.093 Uiso 0.55(6) 1 calc R U P A 1
C55 C 0.025(3) 0.568(2) 0.374(2) 0.079(9) Uani 0.55(6) 1 d D U P A 1
H55 H -0.007413 0.607031 0.383431 0.094 Uiso 0.55(6) 1 calc R U P A 1
C80 C 1.172(2) 0.5282(14) 0.5588(14) 0.071(6) Uani 0.61(3) 1 d D U P B 1
H80 H 1.172177 0.484821 0.553240 0.085 Uiso 0.61(3) 1 calc R U P B 1
C31 C 0.585(5) 0.8594(18) 0.019(3) 0.089(9) Uani 0.40(2) 1 d D U P D 1
H31 H 0.658670 0.869476 0.000118 0.107 Uiso 0.40(2) 1 calc R U P D 1
C84 C 1.053(3) 0.6269(13) 0.5624(19) 0.086(8) Uani 0.61(3) 1 d D U P B 1
H84 H 0.970528 0.647655 0.557228 0.103 Uiso 0.61(3) 1 calc R U P B 1
C81 C 1.288(3) 0.5655(14) 0.5750(16) 0.079(7) Uani 0.61(3) 1 d D U P B 1
H81 H 1.371086 0.545815 0.580204 0.094 Uiso 0.61(3) 1 calc R U P B 1
C32 C 0.482(5) 0.901(2) 0.016(3) 0.108(9) Uani 0.40(2) 1 d D U P D 1
H32 H 0.463206 0.929039 -0.018804 0.130 Uiso 0.40(2) 1 calc R U P D 1
C52 C 0.121(3) 0.4537(14) 0.344(2) 0.069(9) Uani 0.55(6) 1 d D U P A 1
H52 H 0.153079 0.414740 0.334177 0.083 Uiso 0.55(6) 1 calc R U P A 1
N1 N 0.407(5) 0.9023(18) 0.063(3) 0.129(11) Uani 0.40(2) 1 d D U P D 1
C35 C 0.486(5) 0.7970(18) 0.087(3) 0.106(11) Uani 0.40(2) 1 d D U P D 1
H35 H 0.476232 0.758076 0.105470 0.128 Uiso 0.40(2) 1 calc R U P D 1
C18A C 1.3777(13) 0.6933(10) 0.2105(9) 0.129(9) Uani 0.80(2) 1 d G U P C 2
H18A H 1.457318 0.712528 0.205794 0.155 Uiso 0.80(2) 1 calc R U P C 2
C17A C 1.2663(15) 0.6963(10) 0.1602(7) 0.111(8) Uani 0.80(2) 1 d DG U P C 2
H17A H 1.269726 0.717690 0.121135 0.133 Uiso 0.80(2) 1 calc R U P C 2
C16A C 1.1499(12) 0.6682(8) 0.1672(6) 0.069(6) Uani 0.80(2) 1 d DG U P C 2
C21A C 1.1449(13) 0.6369(10) 0.2244(8) 0.097(8) Uani 0.80(2) 1 d DG U P C 2
H21A H 1.065295 0.617691 0.229117 0.117 Uiso 0.80(2) 1 calc R U P C 2
C20A C 1.2563(16) 0.6339(11) 0.2747(6) 0.113(9) Uani 0.80(2) 1 d G U P C 2
H20A H 1.252885 0.612527 0.313777 0.135 Uiso 0.80(2) 1 calc R U P C 2
N19A N 1.3727(14) 0.6620(10) 0.2677(7) 0.111(7) Uani 0.80(2) 1 d G U P C 2
C83 C 1.172(3) 0.6592(14) 0.5806(19) 0.093(8) Uani 0.61(3) 1 d D U P B 1
H83 H 1.172679 0.701800 0.590637 0.112 Uiso 0.61(3) 1 calc R U P B 1
C34 C 0.406(5) 0.8468(19) 0.099(3) 0.126(11) Uani 0.40(2) 1 d D U P D 1
H34 H 0.353050 0.843209 0.130169 0.152 Uiso 0.40(2) 1 calc R U P D 1
C30A C 0.574(2) 0.8018(9) 0.0222(17) 0.087(9) Uani 0.60(2) 1 d DG U P D 2
C31A C 0.612(2) 0.8584(11) 0.001(2) 0.107(9) Uani 0.60(2) 1 d DG U P D 2
H31A H 0.699941 0.864633 -0.003530 0.129 Uiso 0.60(2) 1 calc R U P D 2
C32A C 0.520(2) 0.9058(9) -0.0130(18) 0.125(10) Uani 0.60(2) 1 d DG U P D 2
H32A H 0.546004 0.944513 -0.027375 0.150 Uiso 0.60(2) 1 calc R U P D 2
N33A N 0.392(2) 0.8967(9) -0.0062(18) 0.148(11) Uani 0.60(2) 1 d DG U P D 2
C34A C 0.3541(17) 0.8401(11) 0.0148(18) 0.140(10) Uani 0.60(2) 1 d DG U P D 2
H34A H 0.266022 0.833868 0.019517 0.169 Uiso 0.60(2) 1 calc R U P D 2
C35A C 0.446(2) 0.7927(8) 0.0290(16) 0.097(9) Uani 0.60(2) 1 d DG U P D 2
H35A H 0.419957 0.753987 0.043362 0.116 Uiso 0.60(2) 1 calc R U P D 2
N82A N 1.243(3) 0.6660(17) 0.563(2) 0.092(10) Uani 0.39(3) 1 d DG U P B 2
C83A C 1.268(2) 0.6033(18) 0.570(2) 0.082(9) Uani 0.39(3) 1 d DG U P B 2
H83A H 1.356166 0.588911 0.582206 0.098 Uiso 0.39(3) 1 calc R U P B 2
C84A C 1.164(3) 0.5617(14) 0.5581(19) 0.083(8) Uani 0.39(3) 1 d DG U P B 2
H84A H 1.181049 0.518791 0.562910 0.100 Uiso 0.39(3) 1 calc R U P B 2
C79A C 1.035(3) 0.5827(14) 0.5397(13) 0.069(8) Uani 0.39(3) 1 d DG U P B 2
C80A C 1.010(3) 0.6455(15) 0.533(2) 0.083(9) Uani 0.39(3) 1 d DG U P B 2
H80A H 0.921585 0.659870 0.520134 0.099 Uiso 0.39(3) 1 calc R U P B 2
C81A C 1.114(4) 0.6871(12) 0.544(2) 0.099(11) Uani 0.39(3) 1 d DG U P B 2
H81A H 1.096702 0.729991 0.539430 0.118 Uiso 0.39(3) 1 calc R U P B 2
C51A C 0.2090(17) 0.4939(15) 0.3702(17) 0.052(7) Uani 0.45(6) 1 d DG U P A 2
C52A C 0.144(3) 0.4611(18) 0.316(2) 0.067(10) Uani 0.45(6) 1 d DG U P A 2
H52A H 0.191233 0.432836 0.295076 0.081 Uiso 0.45(6) 1 calc R U P A 2
C53A C 0.009(3) 0.4696(17) 0.292(2) 0.082(10) Uani 0.45(6) 1 d DG U P A 2
H53A H -0.035111 0.447184 0.255051 0.099 Uiso 0.45(6) 1 calc R U P A 2
N54A N -0.0599(17) 0.5109(19) 0.323(2) 0.082(9) Uani 0.45(6) 1 d DG U P A 2
C55A C 0.005(2) 0.544(2) 0.3769(16) 0.062(8) Uani 0.45(6) 1 d DG U P A 2
H55A H -0.042186 0.571980 0.397751 0.075 Uiso 0.45(6) 1 calc R U P A 2
C56A C 0.140(2) 0.5352(16) 0.4007(14) 0.044(7) Uani 0.45(6) 1 d DG U P A 2
H56A H 0.184158 0.557634 0.437777 0.052 Uiso 0.45(6) 1 calc R U P A 2
O17 O 0.746(2) 0.3739(12) 0.3614(12) 0.048(3) Uani 0.439(18) 1 d D U P E 1
O18 O 0.896(3) 0.3705(15) 0.4533(12) 0.070(5) Uani 0.439(18) 1 d D U P E 1
C5 C 0.861(3) 0.359(2) 0.3953(15) 0.059(8) Uani 0.439(18) 1 d D U P E 1
C12 C 0.936(3) 0.3238(17) 0.3510(14) 0.084(8) Uani 0.439(18) 1 d DG U P E 1
C19 C 1.070(3) 0.3114(19) 0.3736(13) 0.110(8) Uani 0.439(18) 1 d DG U P E 1
H19 H 1.109357 0.317250 0.418407 0.132 Uiso 0.439(18) 1 calc R U P E 1
C26 C 1.145(3) 0.290(2) 0.3308(17) 0.124(10) Uani 0.439(18) 1 d DG U P E 1
H26 H 1.236264 0.281824 0.346272 0.149 Uiso 0.439(18) 1 calc R U P E 1
N33 N 1.087(3) 0.2818(19) 0.2653(16) 0.129(11) Uani 0.439(18) 1 d DG U P E 1
C47 C 0.954(3) 0.2942(17) 0.2426(12) 0.106(10) Uani 0.439(18) 1 d DG U P E 1
H47 H 0.914302 0.288339 0.197802 0.128 Uiso 0.439(18) 1 calc R U P E 1
C40 C 0.879(2) 0.3153(16) 0.2854(15) 0.094(10) Uani 0.439(18) 1 d DG U P E 1
H40 H 0.787392 0.323765 0.269937 0.113 Uiso 0.439(18) 1 calc R U P E 1
O17A O 0.7405(17) 0.3540(9) 0.3751(10) 0.048(3) Uani 0.561(18) 1 d D U P E 2
O18A O 0.888(2) 0.3536(11) 0.4667(10) 0.068(5) Uani 0.561(18) 1 d D U P E 2
C5A C 0.854(3) 0.3450(16) 0.4093(13) 0.052(6) Uani 0.561(18) 1 d D U P E 2
C12A C 0.9690(19) 0.3236(11) 0.3818(13) 0.073(7) Uani 0.561(18) 1 d DG U P E 2
C19A C 1.097(2) 0.3295(11) 0.4181(10) 0.086(8) Uani 0.561(18) 1 d DG U P E 2
H19A H 1.112889 0.348713 0.459734 0.104 Uiso 0.561(18) 1 calc R U P E 2
C26A C 1.2024(17) 0.3073(13) 0.3936(12) 0.102(9) Uani 0.561(18) 1 d DG U P E 2
H26A H 1.289976 0.311313 0.418417 0.122 Uiso 0.561(18) 1 calc R U P E 2
N2 N 1.179(2) 0.2791(14) 0.3327(13) 0.118(9) Uani 0.561(18) 1 d DG U P E 2
C47A C 1.051(2) 0.2732(13) 0.2964(11) 0.111(9) Uani 0.561(18) 1 d DG U P E 2
H47A H 1.035574 0.253965 0.254783 0.134 Uiso 0.561(18) 1 calc R U P E 2
C40A C 0.9461(17) 0.2954(12) 0.3209(12) 0.086(8) Uani 0.561(18) 1 d DG U P E 2
H40A H 0.858484 0.291365 0.296099 0.103 Uiso 0.561(18) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O6 2.035(9) . ?
Fe1 O1 1.852(8) . ?
Fe1 O5 1.975(10) . ?
Fe1 O8 2.048(9) . ?
Fe1 O3 2.018(8) . ?
Fe1 N75 2.217(6) 1_554 ?
Fe2 O1 1.986(8) . ?
Fe2 O2 2.147(9) . ?
Fe2 O4 2.100(10) . ?
Fe2 O12 2.114(10) . ?
Fe2 O10 2.116(10) . ?
Fe2 N47 2.157(11) . ?
Fe4 O14 1.842(9) . ?
Fe4 O23 1.991(10) . ?
Fe4 N26 2.209(10) 2_645 ?
Fe4 O19 2.006(9) . ?
Fe4 O15 1.974(10) . ?
Fe4 O17 2.031(18) . ?
Fe4 O17A 2.049(16) . ?
Fe6 O24 2.081(9) . ?
Fe6 O14 1.945(9) . ?
Fe6 O16 2.111(9) . ?
Fe6 O25 2.062(11) . ?
Fe6 O22 2.131(9) . ?
Fe6 N61 2.175(10) 2_656 ?
Fe3 O1 1.878(9) . ?
Fe3 N5 2.202(10) 2_755 ?
Fe3 O13 2.000(9) . ?
Fe3 O7 2.033(10) . ?
Fe3 O9 2.061(9) . ?
Fe3 O11 2.004(11) . ?
Fe5 O14 1.916(9) . ?
Fe5 O21 2.034(11) . ?
Fe5 O20 2.121(11) . ?
Fe5 O26 2.031(13) . ?
Fe5 O27 2.091(12) . ?
Fe5 O18 2.15(2) . ?
Fe5 O18A 2.052(17) . ?
O6 C8 1.241(15) . ?
O24 C50 1.256(16) . ?
O5 C36 1.245(17) . ?
O23 C50 1.317(16) . ?
O16 C43 1.248(14) . ?
O25 C78 1.227(18) . ?
O8 C22 1.184(15) . ?
O3 C1 1.225(14) . ?
O2 C1 1.260(14) . ?
N5 C6 1.348(16) . ?
N5 C4 1.353(16) . ?
O22 C71 1.226(16) . ?
N26 C25 1.319(16) . ?
N26 C27 1.349(16) . ?
O4 C36 1.276(17) . ?
N75 C76 1.3900 . ?
N75 C74 1.3900 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C72 1.3900 . ?
C72 C73 1.3900 . ?
C72 C71 1.520(15) . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
O12 C15 1.224(17) . ?
O13 C15 1.279(16) . ?
O7 C8 1.272(15) . ?
O19 C57 1.229(15) . ?
O9 C22 1.270(15) . ?
O10 C29 1.244(17) . ?
O15 C43 1.258(16) . ?
N47 C48 1.352(16) . ?
N47 C46 1.350(16) . ?
N61 C60 1.331(17) . ?
N61 C62 1.338(15) . ?
C51 C50 1.50(2) . ?
C51 C56 1.36(2) . ?
C51 C52 1.39(2) . ?
C23 C22 1.520(17) . ?
C23 C28 1.401(18) . ?
C23 C24 1.353(17) . ?
O21 C71 1.274(17) . ?
O11 C29 1.265(18) . ?
O20 C57 1.281(17) . ?
C59 H59 0.9500 . ?
C59 C58 1.401(18) . ?
C59 C60 1.371(19) . ?
C50 C51A 1.49(2) . ?
C44 C45 1.380(17) . ?
C44 C49 1.377(17) . ?
C44 C43 1.503(17) . ?
C2 C7 1.401(17) . ?
C2 C1 1.531(17) . ?
C2 C3 1.336(17) . ?
C7 H7 0.9500 . ?
C7 C6 1.326(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(18) . ?
C58 C63 1.442(19) . ?
C58 C57 1.485(19) . ?
O26 C78 1.26(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(17) . ?
C28 H28 0.9500 . ?
C28 C27 1.352(17) . ?
C8 C9 1.49(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.344(17) . ?
C63 H63 0.9500 . ?
C63 C62 1.331(19) . ?
C6 H6 0.9500 . ?
C36 C37 1.513(18) . ?
C48 H48 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.402(18) . ?
C14 H14 0.9500 . ?
C14 C9 1.35(2) . ?
C14 C13 1.41(2) . ?
C25 H25 0.9500 . ?
C15 C16 1.55(3) . ?
C15 C16A 1.507(18) . ?
O27 H27A 0.8518 . ?
O27 H27B 0.8509 . ?
C27 H27 0.9500 . ?
C60 H60 0.9500 . ?
C46 H46 0.9500 . ?
C62 H62 0.9500 . ?
C9 C10 1.420(19) . ?
N12 C13 1.32(2) . ?
N12 C11 1.27(2) . ?
C4 H4 0.9500 . ?
C29 C30 1.47(3) . ?
C29 C30A 1.46(2) . ?
C78 C79 1.57(3) . ?
C78 C79A 1.61(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.41(2) . ?
C13 H13 0.9500 . ?
C41 H41 0.9500 . ?
C41 N40 1.3900 . ?
C41 C42 1.3900 . ?
N40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 C42 1.3900 . ?
C42 H42 0.9500 . ?
N54 C53 1.35(2) . ?
N54 C55 1.39(2) . ?
C56 H56 0.9500 . ?
C56 C55 1.39(2) . ?
C11 H11 0.9500 . ?
N82 C81 1.38(2) . ?
N82 C83 1.34(2) . ?
C21 H21 0.9500 . ?
C21 C16 1.3900 . ?
C21 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 N19 1.3900 . ?
N19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C79 C80 1.40(2) . ?
C79 C84 1.39(2) . ?
C30 C31 1.38(2) . ?
C30 C35 1.38(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.41(2) . ?
C55 H55 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.43(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.39(3) . ?
C84 H84 0.9500 . ?
C84 C83 1.40(2) . ?
C81 H81 0.9500 . ?
C32 H32 0.9500 . ?
C32 N1 1.37(3) . ?
C52 H52 0.9500 . ?
N1 C34 1.42(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.42(3) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.3900 . ?
C18A N19A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C16A 1.3900 . ?
C16A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A N19A 1.3900 . ?
C83 H83 0.9500 . ?
C34 H34 0.9500 . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A N33A 1.3900 . ?
N33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
N82A C83A 1.3900 . ?
N82A C81A 1.3900 . ?
C83A H83A 0.9500 . ?
C83A C84A 1.3900 . ?
C84A H84A 0.9500 . ?
C84A C79A 1.3900 . ?
C79A C80A 1.3900 . ?
C80A H80A 0.9500 . ?
C80A C81A 1.3900 . ?
C81A H81A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A N54A 1.3900 . ?
N54A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C56A 1.3900 . ?
C56A H56A 0.9500 . ?
O17 C5 1.29(3) . ?
O18 C5 1.22(2) . ?
C5 C12 1.55(3) . ?
C12 C19 1.3900 . ?
C12 C40 1.3900 . ?
C19 H19 0.9500 . ?
C19 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 N33 1.3900 . ?
N33 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C40 1.3900 . ?
C40 H40 0.9500 . ?
O17A C5A 1.26(2) . ?
O18A C5A 1.19(2) . ?
C5A C12A 1.50(2) . ?
C12A C19A 1.3900 . ?
C12A C40A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A N2 1.3900 . ?
N2 C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C40A 1.3900 . ?
C40A H40A 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
O6 Fe1 O8 89.0(4) . . ?
O6 Fe1 N75 81.0(3) . 1_554 ?
O1 Fe1 O6 95.4(4) . . ?
O1 Fe1 O5 99.9(4) . . ?
O1 Fe1 O8 94.2(4) . . ?
O1 Fe1 O3 97.0(3) . . ?
O1 Fe1 N75 175.5(4) . 1_554 ?
O5 Fe1 O6 164.3(4) . . ?
O5 Fe1 O8 86.4(4) . . ?
O5 Fe1 O3 91.7(4) . . ?
O5 Fe1 N75 83.5(3) . 1_554 ?
O8 Fe1 N75 83.1(3) . 1_554 ?
O3 Fe1 O6 89.9(4) . . ?
O3 Fe1 O8 168.9(3) . . ?
O3 Fe1 N75 85.7(3) . 1_554 ?
O1 Fe2 O2 92.4(3) . . ?
O1 Fe2 O4 99.9(4) . . ?
O1 Fe2 O12 91.4(4) . . ?
O1 Fe2 O10 90.6(4) . . ?
O1 Fe2 N47 174.5(4) . . ?
O2 Fe2 N47 88.7(4) . . ?
O4 Fe2 O2 87.4(4) . . ?
O4 Fe2 O12 168.5(4) . . ?
O4 Fe2 O10 87.3(4) . . ?
O4 Fe2 N47 85.5(4) . . ?
O12 Fe2 O2 90.6(4) . . ?
O12 Fe2 O10 94.2(4) . . ?
O12 Fe2 N47 83.2(4) . . ?
O10 Fe2 O2 174.3(4) . . ?
O10 Fe2 N47 88.8(4) . . ?
O14 Fe4 O23 100.8(4) . . ?
O14 Fe4 N26 177.0(4) . 2_645 ?
O14 Fe4 O19 96.8(4) . . ?
O14 Fe4 O15 96.2(4) . . ?
O14 Fe4 O17 95.0(8) . . ?
O14 Fe4 O17A 95.8(7) . . ?
O23 Fe4 N26 82.1(4) . 2_645 ?
O23 Fe4 O19 87.6(4) . . ?
O23 Fe4 O17 162.1(8) . . ?
O23 Fe4 O17A 162.2(7) . . ?
O19 Fe4 N26 82.7(4) . 2_645 ?
O19 Fe4 O17 99.0(8) . . ?
O19 Fe4 O17A 84.2(7) . . ?
O15 Fe4 O23 89.4(5) . . ?
O15 Fe4 N26 84.4(4) . 2_645 ?
O15 Fe4 O19 167.0(4) . . ?
O15 Fe4 O17 80.4(8) . . ?
O15 Fe4 O17A 95.1(7) . . ?
O17 Fe4 N26 82.3(8) . 2_645 ?
O24 Fe6 O16 90.7(4) . . ?
O24 Fe6 O22 90.0(4) . . ?
O24 Fe6 N61 81.9(4) . 2_656 ?
O14 Fe6 O24 96.8(4) . . ?
O14 Fe6 O16 94.6(4) . . ?
O14 Fe6 O25 95.0(4) . . ?
O14 Fe6 O22 93.5(4) . . ?
O14 Fe6 N61 178.7(4) . 2_656 ?
O16 Fe6 O22 171.7(4) . . ?
O16 Fe6 N61 85.4(4) . 2_656 ?
O25 Fe6 O24 168.1(4) . . ?
O25 Fe6 O16 90.1(4) . . ?
O25 Fe6 O22 87.5(4) . . ?
O25 Fe6 N61 86.3(4) . 2_656 ?
O22 Fe6 N61 86.5(4) . 2_656 ?
O1 Fe3 N5 175.1(4) . 2_755 ?
O1 Fe3 O13 98.1(4) . . ?
O1 Fe3 O7 98.1(4) . . ?
O1 Fe3 O9 95.5(4) . . ?
O1 Fe3 O11 93.8(4) . . ?
O13 Fe3 N5 85.5(4) . 2_755 ?
O13 Fe3 O7 88.9(4) . . ?
O13 Fe3 O9 165.8(4) . . ?
O13 Fe3 O11 93.7(4) . . ?
O7 Fe3 N5 85.3(4) . 2_755 ?
O7 Fe3 O9 85.6(4) . . ?
O9 Fe3 N5 81.1(4) . 2_755 ?
O11 Fe3 N5 82.5(4) . 2_755 ?
O11 Fe3 O7 167.3(4) . . ?
O11 Fe3 O9 89.0(4) . . ?
O14 Fe5 O21 96.1(4) . . ?
O14 Fe5 O20 95.4(4) . . ?
O14 Fe5 O26 95.2(4) . . ?
O14 Fe5 O27 178.2(5) . . ?
O14 Fe5 O18 90.8(8) . . ?
O14 Fe5 O18A 98.7(7) . . ?
O21 Fe5 O20 89.5(5) . . ?
O21 Fe5 O27 84.0(5) . . ?
O21 Fe5 O18 170.2(9) . . ?
O21 Fe5 O18A 164.9(7) . . ?
O20 Fe5 O18 96.8(10) . . ?
O26 Fe5 O21 88.4(5) . . ?
O26 Fe5 O20 169.4(5) . . ?
O26 Fe5 O27 86.7(5) . . ?
O26 Fe5 O18 84.0(10) . . ?
O26 Fe5 O18A 93.5(9) . . ?
O27 Fe5 O20 82.8(5) . . ?
O27 Fe5 O18 89.3(9) . . ?
O18A Fe5 O20 85.9(8) . . ?
O18A Fe5 O27 81.1(7) . . ?
C8 O6 Fe1 135.2(9) . . ?
C50 O24 Fe6 133.8(9) . . ?
Fe1 O1 Fe2 117.0(4) . . ?
Fe1 O1 Fe3 122.2(4) . . ?
Fe3 O1 Fe2 120.8(4) . . ?
Fe4 O14 Fe6 118.1(5) . . ?
Fe4 O14 Fe5 120.8(5) . . ?
Fe5 O14 Fe6 121.0(4) . . ?
C36 O5 Fe1 134.9(10) . . ?
C50 O23 Fe4 129.5(9) . . ?
C43 O16 Fe6 127.1(9) . . ?
C78 O25 Fe6 134.2(12) . . ?
C22 O8 Fe1 131.0(9) . . ?
C1 O3 Fe1 132.0(8) . . ?
C1 O2 Fe2 129.1(8) . . ?
C6 N5 Fe3 125.8(9) . 2_745 ?
C6 N5 C4 115.3(11) . . ?
C4 N5 Fe3 118.6(9) . 2_745 ?
C71 O22 Fe6 125.7(10) . . ?
C25 N26 Fe4 122.6(9) . 2_655 ?
C25 N26 C27 117.6(11) . . ?
C27 N26 Fe4 119.7(9) . 2_655 ?
C36 O4 Fe2 128.2(10) . . ?
C76 N75 Fe1 119.8(4) . 1_556 ?
C76 N75 C74 120.0 . . ?
C74 N75 Fe1 119.5(4) . 1_556 ?
N75 C76 H76 120.0 . . ?
N75 C76 C77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C72 C77 C76 120.0 . . ?
C72 C77 H77 120.0 . . ?
C77 C72 C73 120.0 . . ?
C77 C72 C71 120.1(8) . . ?
C73 C72 C71 119.7(8) . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
N75 C74 H74 120.0 . . ?
C73 C74 N75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C15 O12 Fe2 135.8(10) . . ?
C15 O13 Fe3 128.6(10) . . ?
C8 O7 Fe3 128.0(9) . . ?
C57 O19 Fe4 135.4(10) . . ?
C22 O9 Fe3 129.8(8) . . ?
C29 O10 Fe2 129.2(11) . . ?
C43 O15 Fe4 136.8(9) . . ?
C48 N47 Fe2 122.9(9) . . ?
C46 N47 Fe2 121.0(9) . . ?
C46 N47 C48 116.0(11) . . ?
C60 N61 Fe6 122.3(9) . 2_646 ?
C60 N61 C62 116.3(12) . . ?
C62 N61 Fe6 120.8(9) . 2_646 ?
C56 C51 C50 120(2) . . ?
C56 C51 C52 118(2) . . ?
C52 C51 C50 121(2) . . ?
C28 C23 C22 116.9(11) . . ?
C24 C23 C22 124.1(12) . . ?
C24 C23 C28 119.0(12) . . ?
C71 O21 Fe5 131.8(10) . . ?
C29 O11 Fe3 132.6(10) . . ?
C57 O20 Fe5 128.1(9) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 H59 120.9 . . ?
C60 C59 C58 118.1(14) . . ?
O24 C50 O23 123.0(14) . . ?
O24 C50 C51 117.7(16) . . ?
O24 C50 C51A 123.0(16) . . ?
O23 C50 C51 119.2(16) . . ?
O23 C50 C51A 113.8(16) . . ?
C45 C44 C43 119.0(12) . . ?
C49 C44 C45 119.7(12) . . ?
C49 C44 C43 121.2(11) . . ?
C7 C2 C1 122.2(11) . . ?
C3 C2 C7 117.9(12) . . ?
C3 C2 C1 119.9(12) . . ?
O8 C22 O9 128.1(13) . . ?
O8 C22 C23 118.1(12) . . ?
O9 C22 C23 113.9(11) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.3(13) . . ?
C6 C7 H7 120.3 . . ?
O3 C1 O2 127.8(12) . . ?
O3 C1 C2 114.4(11) . . ?
O2 C1 C2 117.8(11) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(13) . . ?
C4 C3 H3 120.1 . . ?
C59 C58 C63 115.7(13) . . ?
C59 C58 C57 123.9(13) . . ?
C63 C58 C57 120.3(12) . . ?
C78 O26 Fe5 130.7(12) . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.8(13) . . ?
C46 C45 H45 120.6 . . ?
C23 C28 H28 120.6 . . ?
C27 C28 C23 118.8(13) . . ?
C27 C28 H28 120.6 . . ?
O6 C8 O7 125.3(13) . . ?
O6 C8 C9 117.6(13) . . ?
O7 C8 C9 117.0(13) . . ?
C44 C49 H49 121.3 . . ?
C48 C49 C44 117.5(12) . . ?
C48 C49 H49 121.3 . . ?
C58 C63 H63 119.9 . . ?
C62 C63 C58 120.2(13) . . ?
C62 C63 H63 119.9 . . ?
N5 C6 H6 117.8 . . ?
C7 C6 N5 124.4(13) . . ?
C7 C6 H6 117.8 . . ?
O19 C57 O20 125.6(13) . . ?
O19 C57 C58 116.3(13) . . ?
O20 C57 C58 118.0(12) . . ?
O22 C71 C72 117.8(13) . . ?
O22 C71 O21 129.3(14) . . ?
O21 C71 C72 112.9(12) . . ?
O5 C36 O4 124.9(15) . . ?
O5 C36 C37 118.3(14) . . ?
O4 C36 C37 116.6(13) . . ?
O16 C43 O15 124.6(12) . . ?
O16 C43 C44 120.8(12) . . ?
O15 C43 C44 114.5(12) . . ?
N47 C48 C49 125.9(13) . . ?
N47 C48 H48 117.1 . . ?
C49 C48 H48 117.1 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.4(13) . . ?
C25 C24 H24 120.8 . . ?
C9 C14 H14 119.8 . . ?
C9 C14 C13 120.3(16) . . ?
C13 C14 H14 119.8 . . ?
N26 C25 C24 123.0(13) . . ?
N26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
O12 C15 O13 126.3(15) . . ?
O12 C15 C16 124(2) . . ?
O12 C15 C16A 119.2(13) . . ?
O13 C15 C16 106(2) . . ?
O13 C15 C16A 114.4(14) . . ?
Fe5 O27 H27A 130.7 . . ?
Fe5 O27 H27B 124.3 . . ?
H27A O27 H27B 104.9 . . ?
N26 C27 C28 123.1(13) . . ?
N26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
N61 C60 C59 125.5(13) . . ?
N61 C60 H60 117.2 . . ?
C59 C60 H60 117.2 . . ?
N47 C46 C45 122.0(12) . . ?
N47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
N61 C62 H62 118.0 . . ?
C63 C62 N61 124.1(14) . . ?
C63 C62 H62 118.0 . . ?
C14 C9 C8 122.2(14) . . ?
C14 C9 C10 117.1(14) . . ?
C10 C9 C8 120.4(14) . . ?
C11 N12 C13 119.0(16) . . ?
N5 C4 C3 122.9(13) . . ?
N5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
O10 C29 O11 122.9(16) . . ?
O10 C29 C30 117(2) . . ?
O10 C29 C30A 125.5(17) . . ?
O11 C29 C30 119(2) . . ?
O11 C29 C30A 111.1(16) . . ?
O25 C78 O26 126.4(18) . . ?
O25 C78 C79 124.8(18) . . ?
O25 C78 C79A 107.0(18) . . ?
O26 C78 C79 108.8(17) . . ?
O26 C78 C79A 126.4(19) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 C9 116.9(16) . . ?
C11 C10 H10 121.5 . . ?
C14 C13 H13 119.2 . . ?
N12 C13 C14 121.5(17) . . ?
N12 C13 H13 119.2 . . ?
N40 C41 H41 120.0 . . ?
N40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 N40 C39 120.0 . . ?
N40 C39 H39 120.0 . . ?
C38 C39 N40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 C36 122.3(11) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 C36 117.7(11) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C53 N54 C55 122(2) . . ?
C51 C56 H56 118.2 . . ?
C51 C56 C55 124(2) . . ?
C55 C56 H56 118.2 . . ?
N12 C11 C10 124.7(18) . . ?
N12 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
C83 N82 C81 122(2) . . ?
C16 C21 H21 120.0 . . ?
C16 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C16 C15 112(3) . . ?
C21 C16 C17 120.0 . . ?
C17 C16 C15 117(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
N19 C18 C17 120.0 . . ?
N19 C18 H18 120.0 . . ?
C18 N19 C20 120.0 . . ?
C21 C20 H20 120.0 . . ?
N19 C20 C21 120.0 . . ?
N19 C20 H20 120.0 . . ?
C80 C79 C78 119(2) . . ?
C84 C79 C78 115.0(19) . . ?
C84 C79 C80 126(2) . . ?
C31 C30 C29 120(3) . . ?
C35 C30 C29 123(3) . . ?
C35 C30 C31 117(2) . . ?
N54 C53 H53 120.2 . . ?
N54 C53 C52 120(2) . . ?
C52 C53 H53 120.2 . . ?
N54 C55 C56 116(2) . . ?
N54 C55 H55 122.1 . . ?
C56 C55 H55 122.1 . . ?
C79 C80 H80 124.5 . . ?
C79 C80 C81 111(2) . . ?
C81 C80 H80 124.5 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118(3) . . ?
C32 C31 H31 120.9 . . ?
C79 C84 H84 120.9 . . ?
C79 C84 C83 118(2) . . ?
C83 C84 H84 120.9 . . ?
N82 C81 C80 124(2) . . ?
N82 C81 H81 118.2 . . ?
C80 C81 H81 118.2 . . ?
C31 C32 H32 118.5 . . ?
N1 C32 C31 123(3) . . ?
N1 C32 H32 118.5 . . ?
C51 C52 C53 119(2) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C32 N1 C34 115(3) . . ?
C30 C35 H35 118.8 . . ?
C30 C35 C34 122(3) . . ?
C34 C35 H35 118.8 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A N19A 120.0 . . ?
N19A C18A H18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C16A C15 120.4(11) . . ?
C17A C16A C21A 120.0 . . ?
C21A C16A C15 119.5(11) . . ?
C16A C21A H21A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C21A C20A N19A 120.0 . . ?
N19A C20A H20A 120.0 . . ?
C20A N19A C18A 120.0 . . ?
N82 C83 C84 119(2) . . ?
N82 C83 H83 120.7 . . ?
C84 C83 H83 120.7 . . ?
N1 C34 H34 120.7 . . ?
C35 C34 N1 119(3) . . ?
C35 C34 H34 120.7 . . ?
C31A C30A C29 119.2(16) . . ?
C31A C30A C35A 120.0 . . ?
C35A C30A C29 120.5(16) . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A N33A 120.0 . . ?
N33A C32A H32A 120.0 . . ?
C32A N33A C34A 120.0 . . ?
N33A C34A H34A 120.0 . . ?
N33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C30A C35A H35A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C83A N82A C81A 120.0 . . ?
N82A C83A H83A 120.0 . . ?
N82A C83A C84A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C79A C84A C83A 120.0 . . ?
C79A C84A H84A 120.0 . . ?
C84A C79A C78 117(2) . . ?
C80A C79A C78 123(2) . . ?
C80A C79A C84A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C79A C80A C81A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
N82A C81A H81A 120.0 . . ?
C80A C81A N82A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C52A C51A C50 122.5(16) . . ?
C52A C51A C56A 120.0 . . ?
C56A C51A C50 117.3(16) . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C52A C53A N54A 120.0 . . ?
N54A C53A H53A 120.0 . . ?
C55A N54A C53A 120.0 . . ?
N54A C55A H55A 120.0 . . ?
C56A C55A N54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C51A C56A H56A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C5 O17 Fe4 131.1(19) . . ?
C5 O18 Fe5 135(2) . . ?
O17 C5 C12 109(2) . . ?
O18 C5 O17 123(3) . . ?
O18 C5 C12 128(3) . . ?
C19 C12 C5 119(2) . . ?
C19 C12 C40 120.0 . . ?
C40 C12 C5 120(2) . . ?
C12 C19 H19 120.0 . . ?
C26 C19 C12 120.0 . . ?
C26 C19 H19 120.0 . . ?
C19 C26 H26 120.0 . . ?
C19 C26 N33 120.0 . . ?
N33 C26 H26 120.0 . . ?
C26 N33 C47 120.0 . . ?
N33 C47 H47 120.0 . . ?
C40 C47 N33 120.0 . . ?
C40 C47 H47 120.0 . . ?
C12 C40 H40 120.0 . . ?
C47 C40 C12 120.0 . . ?
C47 C40 H40 120.0 . . ?
C5A O17A Fe4 133.6(17) . . ?
C5A O18A Fe5 129.2(18) . . ?
O17A C5A C12A 124(2) . . ?
O18A C5A O17A 126(2) . . ?
O18A C5A C12A 111(2) . . ?
C19A C12A C5A 120.3(17) . . ?
C19A C12A C40A 120.0 . . ?
C40A C12A C5A 119.6(17) . . ?
C12A C19A H19A 120.0 . . ?
C12A C19A C26A 120.0 . . ?
C26A C19A H19A 120.0 . . ?
C19A C26A H26A 120.0 . . ?
N2 C26A C19A 120.0 . . ?
N2 C26A H26A 120.0 . . ?
C47A N2 C26A 120.0 . . ?
N2 C47A H47A 120.0 . . ?
N2 C47A C40A 120.0 . . ?
C40A C47A H47A 120.0 . . ?
C12A C40A H40A 120.0 . . ?
C47A C40A C12A 120.0 . . ?
C47A C40A H40A 120.0 . . ?

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 O6 C8 O7 9(2) . . . . ?
Fe1 O6 C8 C9 -174.2(9) . . . . ?
Fe1 O5 C36 O4 19(2) . . . . ?
Fe1 O5 C36 C37 -165.0(10) . . . . ?
Fe1 O8 C22 O9 -7(2) . . . . ?
Fe1 O8 C22 C23 174.0(8) . . . . ?
Fe1 O3 C1 O2 -3(2) . . . . ?
Fe1 O3 C1 C2 179.0(8) . . . . ?
Fe1 N75 C76 C77 -170.4(5) 1_556 . . . ?
Fe1 N75 C74 C73 170.4(5) 1_556 . . . ?
Fe2 O2 C1 O3 4(2) . . . . ?
Fe2 O2 C1 C2 -177.6(8) . . . . ?
Fe2 O4 C36 O5 -9(2) . . . . ?
Fe2 O4 C36 C37 175.1(10) . . . . ?
Fe2 O12 C15 O13 14(3) . . . . ?
Fe2 O12 C15 C16 -141(3) . . . . ?
Fe2 O12 C15 C16A -162.3(11) . . . . ?
Fe2 O10 C29 O11 -23(2) . . . . ?
Fe2 O10 C29 C30 172(3) . . . . ?
Fe2 O10 C29 C30A 149(2) . . . . ?
Fe2 N47 C48 C49 -175.0(12) . . . . ?
Fe2 N47 C46 C45 174.1(12) . . . . ?
Fe4 O23 C50 O24 -18(2) . . . . ?
Fe4 O23 C50 C51 166(2) . . . . ?
Fe4 O23 C50 C51A 157.1(18) . . . . ?
Fe4 N26 C25 C24 -175.7(11) 2_655 . . . ?
Fe4 N26 C27 C28 173.3(11) 2_655 . . . ?
Fe4 O19 C57 O20 0(2) . . . . ?
Fe4 O19 C57 C58 -175.4(10) . . . . ?
Fe4 O15 C43 O16 -12(3) . . . . ?
Fe4 O15 C43 C44 165.1(11) . . . . ?
Fe4 O17 C5 O18 -13(7) . . . . ?
Fe4 O17 C5 C12 165(2) . . . . ?
Fe4 O17A C5A O18A 17(6) . . . . ?
Fe4 O17A C5A C12A -161(2) . . . . ?
Fe6 O24 C50 O23 10(2) . . . . ?
Fe6 O24 C50 C51 -174.2(19) . . . . ?
Fe6 O24 C50 C51A -165(2) . . . . ?
Fe6 O16 C43 O15 -2(2) . . . . ?
Fe6 O16 C43 C44 -178.5(9) . . . . ?
Fe6 O25 C78 O26 -4(3) . . . . ?
Fe6 O25 C78 C79 176.2(18) . . . . ?
Fe6 O25 C78 C79A 170.5(12) . . . . ?
Fe6 O22 C71 C72 148.6(9) . . . . ?
Fe6 O22 C71 O21 -29(2) . . . . ?
Fe6 N61 C60 C59 169.4(13) 2_646 . . . ?
Fe6 N61 C62 C63 -168.5(12) 2_646 . . . ?
Fe3 N5 C6 C7 171.2(13) 2_745 . . . ?
Fe3 N5 C4 C3 -176.4(12) 2_745 . . . ?
Fe3 O13 C15 O12 -1(3) . . . . ?
Fe3 O13 C15 C16 158(2) . . . . ?
Fe3 O13 C15 C16A 175.2(11) . . . . ?
Fe3 O7 C8 O6 -13(2) . . . . ?
Fe3 O7 C8 C9 169.6(9) . . . . ?
Fe3 O9 C22 O8 -7(2) . . . . ?
Fe3 O9 C22 C23 172.0(8) . . . . ?
Fe3 O11 C29 O10 42(2) . . . . ?
Fe3 O11 C29 C30 -153(3) . . . . ?
Fe3 O11 C29 C30A -130.4(19) . . . . ?
Fe5 O21 C71 O22 16(3) . . . . ?
Fe5 O21 C71 C72 -161.6(9) . . . . ?
Fe5 O20 C57 O19 -4(2) . . . . ?
Fe5 O20 C57 C58 171.7(10) . . . . ?
Fe5 O26 C78 O25 -11(3) . . . . ?
Fe5 O26 C78 C79 168.4(16) . . . . ?
Fe5 O26 C78 C79A 175.2(13) . . . . ?
Fe5 O18 C5 O17 8(8) . . . . ?
Fe5 O18 C5 C12 -169(3) . . . . ?
Fe5 O18A C5A O17A -19(6) . . . . ?
Fe5 O18A C5A C12A 159(2) . . . . ?
O6 Fe1 O1 Fe2 -143.0(5) . . . . ?
O6 Fe1 O1 Fe3 40.0(6) . . . . ?
O6 C8 C9 C14 -165.9(14) . . . . ?
O6 C8 C9 C10 21(2) . . . . ?
O24 C50 C51A C52A 156(2) . . . . ?
O24 C50 C51A C56A -29(4) . . . . ?
O5 Fe1 O1 Fe2 40.5(5) . . . . ?
O5 Fe1 O1 Fe3 -136.5(5) . . . . ?
O5 C36 C37 C38 -158.0(11) . . . . ?
O5 C36 C37 C42 21.3(19) . . . . ?
O23 Fe4 O14 Fe6 -45.4(6) . . . . ?
O23 Fe4 O14 Fe5 133.5(5) . . . . ?
O23 C50 C51A C52A -19(3) . . . . ?
O23 C50 C51A C56A 156(2) . . . . ?
O25 C78 C79 C80 -165(2) . . . . ?
O25 C78 C79 C84 13(4) . . . . ?
O25 C78 C79A C84A -175.3(19) . . . . ?
O25 C78 C79A C80A 5(2) . . . . ?
O8 Fe1 O1 Fe2 127.5(5) . . . . ?
O8 Fe1 O1 Fe3 -49.4(6) . . . . ?
O3 Fe1 O1 Fe2 -52.5(5) . . . . ?
O3 Fe1 O1 Fe3 130.6(5) . . . . ?
O4 C36 C37 C38 18.6(18) . . . . ?
O4 C36 C37 C42 -162.1(12) . . . . ?
N75 C76 C77 C72 0.0 . . . . ?
C76 N75 C74 C73 0.0 . . . . ?
C76 C77 C72 C73 0.0 . . . . ?
C76 C77 C72 C71 176.3(9) . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
C77 C72 C71 O22 -156.1(11) . . . . ?
C77 C72 C71 O21 21.7(16) . . . . ?
C72 C73 C74 N75 0.0 . . . . ?
C73 C72 C71 O22 20.2(17) . . . . ?
C73 C72 C71 O21 -162.0(10) . . . . ?
C74 N75 C76 C77 0.0 . . . . ?
O12 C15 C16 C21 11(5) . . . . ?
O12 C15 C16 C17 -133(4) . . . . ?
O12 C15 C16A C17A 173.9(15) . . . . ?
O12 C15 C16A C21A -10(2) . . . . ?
O13 Fe3 O1 Fe1 -134.0(5) . . . . ?
O13 Fe3 O1 Fe2 49.1(6) . . . . ?
O13 C15 C16 C21 -148(3) . . . . ?
O13 C15 C16 C17 67(4) . . . . ?
O13 C15 C16A C17A -3(2) . . . . ?
O13 C15 C16A C21A 173.7(14) . . . . ?
O7 Fe3 O1 Fe1 -44.0(6) . . . . ?
O7 Fe3 O1 Fe2 139.2(5) . . . . ?
O7 C8 C9 C14 11(2) . . . . ?
O7 C8 C9 C10 -161.4(14) . . . . ?
O19 Fe4 O14 Fe6 -134.2(5) . . . . ?
O19 Fe4 O14 Fe5 44.7(6) . . . . ?
O9 Fe3 O1 Fe1 42.3(6) . . . . ?
O9 Fe3 O1 Fe2 -134.6(5) . . . . ?
O10 C29 C30 C31 -172(4) . . . . ?
O10 C29 C30 C35 13(7) . . . . ?
O10 C29 C30A C31A 178.3(17) . . . . ?
O10 C29 C30A C35A 4(3) . . . . ?
O15 Fe4 O14 Fe6 45.2(6) . . . . ?
O15 Fe4 O14 Fe5 -135.9(6) . . . . ?
C51 C56 C55 N54 -3(6) . . . . ?
C23 C28 C27 N26 3(2) . . . . ?
C23 C24 C25 N26 2(2) . . . . ?
O11 Fe3 O1 Fe1 131.6(6) . . . . ?
O11 Fe3 O1 Fe2 -45.2(5) . . . . ?
O11 C29 C30 C31 22(6) . . . . ?
O11 C29 C30 C35 -153(5) . . . . ?
O11 C29 C30A C31A -10(2) . . . . ?
O11 C29 C30A C35A 176.2(18) . . . . ?
C59 C58 C63 C62 -1(2) . . . . ?
C59 C58 C57 O19 -174.3(15) . . . . ?
C59 C58 C57 O20 10(2) . . . . ?
C50 C51 C56 C55 179(3) . . . . ?
C50 C51 C52 C53 -175(3) . . . . ?
C50 C51A C52A C53A 174(3) . . . . ?
C50 C51A C56A C55A -175(3) . . . . ?
C44 C45 C46 N47 1(2) . . . . ?
C44 C49 C48 N47 1(2) . . . . ?
C2 C7 C6 N5 5(3) . . . . ?
C2 C3 C4 N5 4(2) . . . . ?
C22 C23 C28 C27 179.0(13) . . . . ?
C22 C23 C24 C25 178.8(13) . . . . ?
C7 C2 C1 O3 177.2(13) . . . . ?
C7 C2 C1 O2 -1(2) . . . . ?
C7 C2 C3 C4 0(2) . . . . ?
C1 C2 C7 C6 177.3(15) . . . . ?
C1 C2 C3 C4 178.4(13) . . . . ?
C3 C2 C7 C6 -4(2) . . . . ?
C3 C2 C1 O3 -1(2) . . . . ?
C3 C2 C1 O2 -179.9(13) . . . . ?
C58 C59 C60 N61 -1(3) . . . . ?
C58 C63 C62 N61 -2(3) . . . . ?
O26 C78 C79 C80 15(4) . . . . ?
O26 C78 C79 C84 -167(3) . . . . ?
O26 C78 C79A C84A -1(3) . . . . ?
O26 C78 C79A C80A 180(2) . . . . ?
C45 C44 C49 C48 -3(2) . . . . ?
C45 C44 C43 O16 172.6(14) . . . . ?
C45 C44 C43 O15 -4(2) . . . . ?
C28 C23 C22 O8 -0.9(19) . . . . ?
C28 C23 C22 O9 179.7(12) . . . . ?
C28 C23 C24 C25 -3(2) . . . . ?
C8 C9 C10 C11 -179.8(15) . . . . ?
C49 C44 C45 C46 2(2) . . . . ?
C49 C44 C43 O16 -10(2) . . . . ?
C49 C44 C43 O15 173.6(14) . . . . ?
C63 C58 C57 O19 6(2) . . . . ?
C63 C58 C57 O20 -170.5(14) . . . . ?
C6 N5 C4 C3 -3(2) . . . . ?
C57 C58 C63 C62 179.4(15) . . . . ?
C71 C72 C73 C74 -176.3(9) . . . . ?
C36 C37 C42 C41 -179.3(14) . . . . ?
C43 C44 C45 C46 -179.9(14) . . . . ?
C43 C44 C49 C48 179.0(14) . . . . ?
C48 N47 C46 C45 -3(2) . . . . ?
C24 C23 C22 O8 177.5(14) . . . . ?
C24 C23 C22 O9 -2(2) . . . . ?
C24 C23 C28 C27 1(2) . . . . ?
C14 C9 C10 C11 7(2) . . . . ?
C25 N26 C27 C28 -4(2) . . . . ?
C15 C16 C17 C18 142(4) . . . . ?
C15 C16A C21A C20A -176.4(17) . . . . ?
C27 N26 C25 C24 1(2) . . . . ?
C60 N61 C62 C63 3(2) . . . . ?
C60 C59 C58 C63 2(2) . . . . ?
C60 C59 C58 C57 -178.4(15) . . . . ?
C46 N47 C48 C49 2(2) . . . . ?
C62 N61 C60 C59 -2(2) . . . . ?
C9 C14 C13 N12 4(3) . . . . ?
C9 C10 C11 N12 -7(3) . . . . ?
C4 N5 C6 C7 -2(2) . . . . ?
C29 C30 C31 C32 170(5) . . . . ?
C29 C30 C35 C34 172(5) . . . . ?
C29 C30A C31A C32A -174(3) . . . . ?
C29 C30A C35A C34A 174(3) . . . . ?
C78 C79 C80 C81 175(3) . . . . ?
C78 C79 C84 C83 -177(3) . . . . ?
C78 C79A C80A C81A 179.2(17) . . . . ?
C13 C14 C9 C8 -179.1(14) . . . . ?
C13 C14 C9 C10 -6(2) . . . . ?
C13 N12 C11 C10 5(3) . . . . ?
C41 N40 C39 C38 0.0 . . . . ?
N40 C41 C42 C37 0.0 . . . . ?
N40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 179.3(14) . . . . ?
C39 C38 C37 C42 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C42 C41 N40 C39 0.0 . . . . ?
N54 C53 C52 C51 -5(6) . . . . ?
C56 C51 C50 O24 9(5) . . . . ?
C56 C51 C50 O23 -175(3) . . . . ?
C56 C51 C52 C53 -4(6) . . . . ?
C11 N12 C13 C14 -3(3) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C16 C21 C20 N19 0.0 . . . . ?
C16 C17 C18 N19 0.0 . . . . ?
C17 C18 N19 C20 0.0 . . . . ?
C18 N19 C20 C21 0.0 . . . . ?
C20 C21 C16 C15 -143(4) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C79 C80 C81 N82 1(4) . . . . ?
C79 C84 C83 N82 4(5) . . . . ?
C30 C31 C32 N1 29(9) . . . . ?
C30 C35 C34 N1 9(10) . . . . ?
C53 N54 C55 C56 -7(6) . . . . ?
C55 N54 C53 C52 11(6) . . . . ?
C80 C79 C84 C83 1(5) . . . . ?
C31 C30 C35 C34 -4(10) . . . . ?
C31 C32 N1 C34 -22(9) . . . . ?
C84 C79 C80 C81 -3(5) . . . . ?
C81 N82 C83 C84 -6(5) . . . . ?
C32 N1 C34 C35 3(9) . . . . ?
C52 C51 C50 O24 -180(3) . . . . ?
C52 C51 C50 O23 -4(5) . . . . ?
C52 C51 C56 C55 8(6) . . . . ?
C35 C30 C31 C32 -14(9) . . . . ?
C18A C17A C16A C15 176.4(17) . . . . ?
C18A C17A C16A C21A 0.0 . . . . ?
C17A C18A N19A C20A 0.0 . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C16A C21A C20A N19A 0.0 . . . . ?
C21A C20A N19A C18A 0.0 . . . . ?
N19A C18A C17A C16A 0.0 . . . . ?
C83 N82 C81 C80 4(5) . . . . ?
C30A C31A C32A N33A 0.0 . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
C31A C32A N33A C34A 0.0 . . . . ?
C32A N33A C34A C35A 0.0 . . . . ?
N33A C34A C35A C30A 0.0 . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
N82A C83A C84A C79A 0.0 . . . . ?
C83A N82A C81A C80A 0.0 . . . . ?
C83A C84A C79A C78 -179.3(16) . . . . ?
C83A C84A C79A C80A 0.0 . . . . ?
C84A C79A C80A C81A 0.0 . . . . ?
C79A C80A C81A N82A 0.0 . . . . ?
C81A N82A C83A C84A 0.0 . . . . ?
C51A C52A C53A N54A 0.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C52A C53A N54A C55A 0.0 . . . . ?
C53A N54A C55A C56A 0.0 . . . . ?
N54A C55A C56A C51A 0.0 . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
O17 Fe4 O14 Fe6 126.0(9) . . . . ?
O17 Fe4 O14 Fe5 -55.1(9) . . . . ?
O17 C5 C12 C19 170(3) . . . . ?
O17 C5 C12 C40 2(5) . . . . ?
O18 C5 C12 C19 -13(7) . . . . ?
O18 C5 C12 C40 179(4) . . . . ?
C5 C12 C19 C26 -168(4) . . . . ?
C5 C12 C40 C47 168(4) . . . . ?
C12 C19 C26 N33 0.0 . . . . ?
C19 C12 C40 C47 0.0 . . . . ?
C19 C26 N33 C47 0.0 . . . . ?
C26 N33 C47 C40 0.0 . . . . ?
N33 C47 C40 C12 0.0 . . . . ?
C40 C12 C19 C26 0.0 . . . . ?
O17A Fe4 O14 Fe6 140.9(7) . . . . ?
O17A Fe4 O14 Fe5 -40.2(8) . . . . ?
O17A C5A C12A C19A 163(3) . . . . ?
O17A C5A C12A C40A -19(4) . . . . ?
O18A C5A C12A C19A -15(4) . . . . ?
O18A C5A C12A C40A 163(2) . . . . ?
C5A C12A C19A C26A 177(3) . . . . ?
C5A C12A C40A C47A -177(3) . . . . ?
C12A C19A C26A N2 0.0 . . . . ?
C19A C12A C40A C47A 0.0 . . . . ?
C19A C26A N2 C47A 0.0 . . . . ?
C26A N2 C47A C40A 0.0 . . . . ?
N2 C47A C40A C12A 0.0 . . . . ?
C40A C12A C19A C26A 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 244 electrons were 
found in a volume of 942Å³ in 6 voids per unit cell. 
This is consistent with the presence of 
1[C3H7NO], 1[H2O], 0.25[], 0.25[], 0.5[], 0.25[], 0.25[] per Formula Unit 
which account for 200 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.076 0.833 0.312 370 111 '2 DMF,2 water'
2 0.141 0.333 0.688 370 110 '2 DMF,2 water'
3 0.163 0.139 0.318 23 2 ' '
4 0.269 0.474 0.126 44 5 ' '
5 0.344 0.851 0.853 34 4 ' '
6 0.656 0.351 0.147 34 4 ' '
7 0.730 0.974 0.874 43 5 ' '
8 0.837 0.639 0.682 24 2 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_date_sample_data_collection 2018-03-23
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.067
_oxdiff_exptl_absorpt_empirical_full_min 0.920
# start Validation Reply Form
_vrf_PLAT341_MUV26_Beta_DMF      
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0188 Ang. 
RESPONSE: 
Disorder of the pyridyl groups led into low C-C bond precision 
;
_vrf_PLAT341_sx636               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01809 Ang.  
RESPONSE: 
The low C-C bond precision is caused by the disorder found in the 
isonicotinic acid ligands
;
_vrf_PLAT420_MUV26_Beta_DMF      
;
PROBLEM: D-H Bond Without Acceptor O27 --H27A . Please Check 
RESPONSE: 
Residual electron density was accounted using solvent mask 
protocol in OLEX2
;
_vrf_PLAT420_sx636               
;
PROBLEM: D-H Bond Without Acceptor  O27      --H27A     .     Please Check 
RESPONSE: 
the ill-shaped residual electrondensity found in the pockets was accounted
using squeeze software implemented in Platon, so no hydrogen bond could be 
formed.  
;
_vrf_PLAT910_MUV26_Beta_DMF      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 23 Note 
RESPONSE: 
Missing reflexions were mask by the beamstop mask. 
;
_vrf_PLAT910_sx636               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note  
RESPONSE: 
The reflexions missing were found close or behind the beam stop, so they 
were masked
;
