# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_Fe18
_database_code_depnum_ccdc_archive 'CCDC 2080069'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yu Li'
;Qingdao University
China
;

_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_publcif_datablock.id            {dce08901-ba4d-480e-aa84-231be574d5c9}

# publcif _publ_body_element loop end
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Fe18 N10 O66'
_chemical_formula_sum            'C60 H106 Fe18 N10 O66'
_chemical_formula_weight         3028.84
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.6598(10)
_cell_length_b                   15.4024(7)
_cell_length_c                   33.2312(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.015(4)
_cell_angle_gamma                90
_cell_volume                     12527.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6292
_cell_measurement_temperature    117(20)
_cell_measurement_theta_max      76.2450
_cell_measurement_theta_min      4.7180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             6128
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            22743
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.322
_diffrn_reflns_theta_min         3.564
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117(20)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  37.00   0.50    1.69    --    0.00  82.00-150.00  126
  2  ω    -35.00  21.00   0.50    1.69    --    0.00 -82.00  60.00  112
  3  ω    -21.00  31.00   0.50    1.69    --    0.00 -82.00 -90.00  104
  4  ω     87.00 191.00   0.50    6.77    --  101.60  82.00 -30.00  208
  5  ω     34.00 113.00   0.50    6.77    --  101.60 -38.00-150.00  158
  6  ω     14.00 118.00   0.50    6.77    --  101.60 -57.00-150.00  208
  7  ω     16.00 125.00   0.50    6.77    --  101.60 -19.00 -30.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0155569000
_diffrn_orient_matrix_UB_12      0.0234846000
_diffrn_orient_matrix_UB_13      -0.0421836000
_diffrn_orient_matrix_UB_21      -0.0288734000
_diffrn_orient_matrix_UB_22      0.0884431000
_diffrn_orient_matrix_UB_23      0.0019387000
_diffrn_orient_matrix_UB_31      0.0536713000
_diffrn_orient_matrix_UB_32      0.0406192000
_diffrn_orient_matrix_UB_33      0.0199282000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8374
_reflns_number_total             11964
_reflns_odcompleteness_completeness 95.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11964
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      1.072
_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)+(0.1187P)²+20.1852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2164
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H14 of O14, H26 of O26, H2 of O2, H1 of O1, All C(H,H)
  groups, All N(H) groups
 At 1.5 times of:
  H11 of O11, H30 of O30, H22 of O22, H18 of O18, H6 of O6
2. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 O1(H1), N1(H1a), N2(H2a), N3(H3), N4(H4), N5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1b,H1c), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C7(H7a,H7b), C8(H8a,H8b),
 C9(H9a,H9b), C11(H11a,H11b), C14(H14a,H14b), C16(H16a,H16b), C17(H17a,H17b),
 C18(H18a,H18b), C19(H19a,H19b), C20(H20a,H20b), C22(H22a,H22b), C23(H23a,H23b),
  C26(H26a,H26b), C28(H28a,H28b), C29(H29a,H29b)
3.c Aromatic/amide H refined with riding coordinates:
 O2(H2), O14(H14), O26(H26), C25(H25)
3.d Idealised tetrahedral OH refined as rotating group:
 O6(H6), O11(H11), O18(H18), O22(H22), O30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.81544(5) 0.11440(7) 0.55940(3) 0.0152(2) Uani 1 1 d . . . . .
Fe2 Fe 0.92185(5) 0.28529(8) 0.54820(3) 0.0171(3) Uani 1 1 d . . . . .
Fe3 Fe 0.87989(5) 0.13651(8) 0.47208(3) 0.0167(3) Uani 1 1 d . . . . .
Fe4 Fe 0.76225(5) 0.08204(8) 0.40592(3) 0.0159(2) Uani 1 1 d . . . . .
Fe5 Fe 0.78313(5) 0.27278(8) 0.42577(3) 0.0155(2) Uani 1 1 d . . . . .
Fe6 Fe 0.69762(4) 0.20915(8) 0.48463(3) 0.0147(2) Uani 1 1 d . . . . .
Fe7 Fe 0.66535(5) 0.21098(8) 0.39121(3) 0.0158(2) Uani 1 1 d . . . . .
Fe8 Fe 0.68127(5) 0.38689(8) 0.34756(3) 0.0165(2) Uani 1 1 d . . . . .
Fe9 Fe 0.79361(5) 0.48704(8) 0.40165(3) 0.0180(3) Uani 1 1 d . . . . .
O1 O 0.8297(2) 0.2246(3) 0.47009(15) 0.0193(11) Uani 1 1 d . . . . .
H1 H 0.8579 0.2683 0.4673 0.023 Uiso 1 1 calc R . . . .
O2 O 0.9367(2) 0.2082(4) 0.50465(16) 0.0198(11) Uani 1 1 d . . . . .
H2 H 0.9725 0.2045 0.4986 0.024 Uiso 1 1 calc R . . . .
O3 O 0.8588(2) 0.2230(3) 0.56011(14) 0.0170(10) Uani 1 1 d . . . . .
O4 O 0.8604(2) 0.0663(3) 0.52080(15) 0.0205(11) Uani 1 1 d . . . . .
O5 O 0.8284(2) 0.0467(3) 0.44013(15) 0.0194(11) Uani 1 1 d . . . . .
O6 O 0.9645(2) -0.1432(4) 0.51048(17) 0.0273(13) Uani 1 1 d . . . . .
H6 H 0.9568 -0.1694 0.5305 0.041 Uiso 1 1 calc GR . . . .
O7 O 0.9197(2) 0.1615(4) 0.42259(16) 0.0226(12) Uani 1 1 d . . . . .
O8 O 0.9665(3) 0.1094(5) 0.37501(19) 0.0393(16) Uani 1 1 d . . . . .
O9 O 0.8032(2) 0.1838(4) 0.38806(15) 0.0210(11) Uani 1 1 d . . . . .
O10 O 0.7004(2) 0.1241(3) 0.35950(14) 0.0187(11) Uani 1 1 d . . . . .
O11 O 0.8512(3) 0.0683(6) 0.2839(2) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.8567 0.0266 0.2992 0.074 Uiso 1 1 calc GR . . . .
O12 O 0.7293(2) -0.0359(4) 0.40654(16) 0.0230(12) Uani 1 1 d . . . . .
O13 O 0.7159(3) -0.1617(4) 0.37483(18) 0.0324(14) Uani 1 1 d . . . . .
O14 O 0.8256(2) 0.3733(4) 0.41278(15) 0.0213(11) Uani 1 1 d . . . . .
H14 H 0.8629 0.3664 0.4119 0.026 Uiso 1 1 calc R . . . .
O15 O 0.8482(2) 0.5481(4) 0.43928(16) 0.0247(12) Uani 1 1 d . . . . .
O16 O 0.8814(2) 0.6715(4) 0.46668(18) 0.0305(14) Uani 1 1 d . . . . .
O17 O 0.8495(2) 0.4998(4) 0.35673(17) 0.0312(14) Uani 1 1 d . . . . .
O18 O 0.7210(2) 0.7297(5) 0.31227(18) 0.0330(14) Uani 1 1 d . . . . .
H18 H 0.7180 0.7572 0.3330 0.049 Uiso 1 1 calc GR . . . .
O19 O 0.7390(2) 0.4759(4) 0.35209(15) 0.0206(11) Uani 1 1 d . . . . .
O20 O 0.6964(2) 0.3633(4) 0.29019(16) 0.0240(12) Uani 1 1 d . . . . .
O21 O 0.6583(3) 0.3398(6) 0.22707(19) 0.051(2) Uani 1 1 d . . . . .
O22 O 0.4999(3) 0.5140(4) 0.31521(18) 0.0329(14) Uani 1 1 d . . . . .
H22 H 0.4869 0.5358 0.3344 0.049 Uiso 1 1 calc GR . . . .
O23 O 0.6395(2) 0.4404(3) 0.39087(15) 0.0174(10) Uani 1 1 d . . . . .
O24 O 0.6303(2) 0.2813(4) 0.34547(15) 0.0185(11) Uani 1 1 d . . . . .
O25 O 0.7195(2) 0.3195(3) 0.39174(15) 0.0196(11) Uani 1 1 d . . . . .
O26 O 0.7367(2) 0.4833(3) 0.43661(15) 0.0196(11) Uani 1 1 d . . . . .
H26 H 0.7332 0.5313 0.4531 0.023 Uiso 1 1 calc R . . . .
O27 O 0.7568(2) 0.1816(3) 0.52676(15) 0.0167(10) Uani 1 1 d . . . . .
O28 O 0.63195(19) 0.1355(3) 0.48402(15) 0.0177(11) Uani 1 1 d . . . . .
O29 O 0.5991(2) 0.1470(3) 0.39972(15) 0.0188(11) Uani 1 1 d . . . . .
O30 O 0.5381(2) -0.0922(4) 0.47885(17) 0.0296(13) Uani 1 1 d . . . . .
H30 H 0.5631 -0.1135 0.4942 0.044 Uiso 1 1 calc GR . . . .
O31 O 0.4382(2) 0.2091(5) 0.37657(19) 0.0370(16) Uani 1 1 d . . . . .
O32 O 0.5085(2) 0.2528(4) 0.41923(16) 0.0238(12) Uani 1 1 d . . . . .
O33 O 0.7230(2) 0.1609(3) 0.43554(15) 0.0164(10) Uani 1 1 d . . . . .
N1 N 0.9316(3) 0.0210(4) 0.46886(18) 0.0217(14) Uani 1 1 d . . . . .
H1A H 0.9634 0.0248 0.4896 0.026 Uiso 1 1 calc R . . . .
N2 N 0.7878(3) 0.0313(4) 0.35025(17) 0.0203(14) Uani 1 1 d . . . . .
H2A H 0.8268 0.0168 0.3544 0.024 Uiso 1 1 calc R . . . .
N3 N 0.5323(3) 0.0936(4) 0.45080(19) 0.0205(14) Uani 1 1 d . . . . .
H3 H 0.5205 0.0823 0.4774 0.025 Uiso 1 1 calc R . . . .
N4 N 0.6070(3) 0.4397(5) 0.31293(18) 0.0215(14) Uani 1 1 d . . . . .
H4 H 0.6065 0.5031 0.3152 0.026 Uiso 1 1 calc R . . . .
N5 N 0.7786(3) 0.6212(4) 0.38255(18) 0.0176(13) Uani 1 1 d . . . . .
H5 H 0.7407 0.6357 0.3856 0.021 Uiso 1 1 calc R . . . .
C1 C 0.8799(3) -0.0204(5) 0.5222(2) 0.0205(16) Uani 1 1 d . . . . .
H1B H 0.8521 -0.0592 0.5302 0.025 Uiso 1 1 calc R . . . .
H1C H 0.9121 -0.0252 0.5419 0.025 Uiso 1 1 calc R . . . .
C2 C 0.8938(3) -0.0457(5) 0.4805(2) 0.0191(15) Uani 1 1 d . . . . .
C3 C 0.8416(3) -0.0427(5) 0.4497(2) 0.0169(15) Uani 1 1 d . . . . .
H3A H 0.8475 -0.0739 0.4253 0.020 Uiso 1 1 calc R . . . .
H3B H 0.8116 -0.0701 0.4612 0.020 Uiso 1 1 calc R . . . .
C4 C 0.9177(3) -0.1388(5) 0.4811(2) 0.0213(16) Uani 1 1 d . . . . .
H4A H 0.8905 -0.1803 0.4876 0.026 Uiso 1 1 calc R . . . .
H4B H 0.9277 -0.1532 0.4545 0.026 Uiso 1 1 calc R . . . .
C5 C 0.9500(3) 0.0159(5) 0.4282(2) 0.0221(16) Uani 1 1 d . . . . .
H5A H 0.9277 -0.0261 0.4118 0.027 Uiso 1 1 calc R . . . .
H5B H 0.9875 -0.0041 0.4308 0.027 Uiso 1 1 calc R . . . .
C6 C 0.9460(3) 0.1022(5) 0.4072(2) 0.0213(16) Uani 1 1 d . . . . .
C7 C 0.7965(3) 0.0952(6) 0.2827(2) 0.0262(18) Uani 1 1 d . . . . .
H7A H 0.7731 0.0515 0.2686 0.031 Uiso 1 1 calc R . . . .
H7B H 0.7916 0.1486 0.2673 0.031 Uiso 1 1 calc R . . . .
C8 C 0.8137(3) 0.1814(5) 0.3473(2) 0.0169(15) Uani 1 1 d . . . . .
H8A H 0.8521 0.1696 0.3462 0.020 Uiso 1 1 calc R . . . .
H8B H 0.8051 0.2372 0.3346 0.020 Uiso 1 1 calc R . . . .
C9 C 0.7184(3) 0.1334(6) 0.3208(2) 0.0246(17) Uani 1 1 d . . . . .
H9A H 0.7130 0.1928 0.3114 0.029 Uiso 1 1 calc R . . . .
H9B H 0.6975 0.0954 0.3014 0.029 Uiso 1 1 calc R . . . .
C10 C 0.7787(3) 0.1100(5) 0.3244(2) 0.0228(17) Uani 1 1 d . . . . .
C11 C 0.7553(3) -0.0472(6) 0.3391(2) 0.0259(18) Uani 1 1 d . . . . .
H11A H 0.7781 -0.0901 0.3278 0.031 Uiso 1 1 calc R . . . .
H11B H 0.7254 -0.0328 0.3184 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7327(3) -0.0852(6) 0.3759(2) 0.0283(19) Uani 1 1 d . . . . .
C13 C 0.6562(3) 0.3690(6) 0.2612(2) 0.0240(17) Uani 1 1 d . . . . .
C14 C 0.6042(3) 0.4138(5) 0.2703(2) 0.0208(16) Uani 1 1 d . U . . .
H14A H 0.5980 0.4648 0.2533 0.025 Uiso 1 1 calc R . . . .
H14B H 0.5735 0.3748 0.2637 0.025 Uiso 1 1 calc R . . . .
C15 C 0.5658(3) 0.4002(5) 0.3372(2) 0.0210(16) Uani 1 1 d . . . . .
C16 C 0.5816(3) 0.4359(6) 0.3806(2) 0.0238(17) Uani 1 1 d . . . . .
H16A H 0.5661 0.4934 0.3825 0.029 Uiso 1 1 calc R . . . .
H16B H 0.5662 0.3986 0.3998 0.029 Uiso 1 1 calc R . . . .
C17 C 0.5742(3) 0.3008(6) 0.3360(3) 0.0263(18) Uani 1 1 d . . . . .
H17A H 0.5536 0.2730 0.3555 0.032 Uiso 1 1 calc R . . . .
H17B H 0.5611 0.2788 0.3092 0.032 Uiso 1 1 calc R . . . .
C18 C 0.5071(3) 0.4220(6) 0.3220(3) 0.0282(19) Uani 1 1 d . . . . .
H18A H 0.4963 0.3911 0.2968 0.034 Uiso 1 1 calc R . . . .
H18B H 0.4837 0.4029 0.3417 0.034 Uiso 1 1 calc R . . . .
C19 C 0.8414(3) 0.5800(5) 0.3340(2) 0.0232(17) Uani 1 1 d . . . . .
H19A H 0.8453 0.5699 0.3057 0.028 Uiso 1 1 calc R . . . .
H19B H 0.8683 0.6228 0.3447 0.028 Uiso 1 1 calc R . . . .
C20 C 0.7760(4) 0.6965(6) 0.3140(3) 0.0307(19) Uani 1 1 d . . . . .
H20A H 0.8014 0.7397 0.3262 0.037 Uiso 1 1 calc R . . . .
H20B H 0.7843 0.6860 0.2866 0.037 Uiso 1 1 calc R . . . .
C21 C 0.7838(3) 0.6124(5) 0.3383(2) 0.0221(16) Uani 1 1 d . . . . .
C22 C 0.7421(3) 0.5423(5) 0.3225(2) 0.0211(16) Uani 1 1 d . . . . .
H22A H 0.7064 0.5687 0.3159 0.025 Uiso 1 1 calc R . . . .
H22B H 0.7527 0.5168 0.2979 0.025 Uiso 1 1 calc R . . . .
C23 C 0.8146(3) 0.6805(5) 0.4080(2) 0.0222(16) Uani 1 1 d . . . . .
H23A H 0.7926 0.7222 0.4206 0.027 Uiso 1 1 calc R . . . .
H23B H 0.8372 0.7123 0.3911 0.027 Uiso 1 1 calc R . . . .
C24 C 0.8517(3) 0.6312(6) 0.4412(3) 0.0270(18) Uani 1 1 d . . . . .
C25 C 0.6223(3) 0.0469(5) 0.4773(2) 0.0225(16) Uani 1 1 d . . . . .
H25 H 0.6415 0.0029 0.4920 0.027 Uiso 1 1 calc R . . . .
C26 C 0.5941(3) 0.0556(5) 0.4022(2) 0.0217(16) Uani 1 1 d . . . . .
H26A H 0.6289 0.0284 0.3994 0.026 Uiso 1 1 calc R . . . .
H26B H 0.5674 0.0349 0.3804 0.026 Uiso 1 1 calc R . . . .
C27 C 0.5761(3) 0.0313(5) 0.4427(2) 0.0199(16) Uani 1 1 d . . . . .
C28 C 0.5584(3) -0.0644(6) 0.4423(2) 0.0246(17) Uani 1 1 d . . . . .
H28A H 0.5301 -0.0735 0.4197 0.029 Uiso 1 1 calc R . . . .
H28B H 0.5894 -0.1005 0.4378 0.029 Uiso 1 1 calc R . . . .
C29 C 0.4842(3) 0.0997(6) 0.4194(3) 0.0256(18) Uani 1 1 d . . . . .
H29A H 0.4519 0.0803 0.4307 0.031 Uiso 1 1 calc R . . . .
H29B H 0.4896 0.0618 0.3969 0.031 Uiso 1 1 calc R . . . .
C30 C 0.4755(3) 0.1947(6) 0.4037(2) 0.0243(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O3 1.983(5) . ?
Fe1 O4 1.942(5) . ?
Fe1 O23 2.057(5) 7_656 ?
Fe1 O25 2.180(5) 7_656 ?
Fe1 O26 1.993(5) 7_656 ?
Fe1 O27 1.989(5) . ?
Fe2 O2 1.941(5) . ?
Fe2 O3 1.910(5) . ?
Fe2 O28 2.012(5) 7_656 ?
Fe2 O29 2.137(5) 7_656 ?
Fe2 O32 2.004(5) 7_656 ?
Fe2 N3 2.180(7) 7_656 ?
Fe3 O1 1.833(5) . ?
Fe3 O2 1.996(5) . ?
Fe3 O4 2.053(5) . ?
Fe3 O5 2.079(5) . ?
Fe3 O7 2.052(5) . ?
Fe3 N1 2.199(7) . ?
Fe4 O5 1.948(5) . ?
Fe4 O9 1.994(5) . ?
Fe4 O10 2.134(5) . ?
Fe4 O12 1.990(6) . ?
Fe4 O33 1.901(5) . ?
Fe4 N2 2.171(6) . ?
Fe5 Fe6 2.9706(15) 7_656 ?
Fe5 O1 1.904(5) . ?
Fe5 O9 1.961(5) . ?
Fe5 O14 1.947(6) . ?
Fe5 O25 1.957(5) . ?
Fe5 O27 2.081(5) 7_656 ?
Fe5 O33 2.322(5) . ?
Fe6 Fe5 2.9707(15) 7_656 ?
Fe6 Fe6 2.942(2) 7_656 ?
Fe6 O1 2.001(5) 7_656 ?
Fe6 O3 2.176(5) 7_656 ?
Fe6 O27 2.084(5) 7_656 ?
Fe6 O27 1.942(5) . ?
Fe6 O28 1.975(5) . ?
Fe6 O33 1.963(5) . ?
Fe7 O3 2.059(5) 7_656 ?
Fe7 O10 1.967(5) . ?
Fe7 O24 1.977(5) . ?
Fe7 O25 2.138(5) . ?
Fe7 O29 1.958(5) . ?
Fe7 O33 2.068(5) . ?
Fe8 O19 1.968(5) . ?
Fe8 O20 2.020(5) . ?
Fe8 O23 2.044(5) . ?
Fe8 O24 2.050(5) . ?
Fe8 O25 1.944(5) . ?
Fe8 N4 2.196(6) . ?
Fe9 O14 1.938(6) . ?
Fe9 O15 1.963(6) . ?
Fe9 O17 2.161(6) . ?
Fe9 O19 2.004(5) . ?
Fe9 O26 1.930(5) . ?
Fe9 N5 2.179(6) . ?
O1 Fe6 2.001(5) 7_656 ?
O3 Fe6 2.176(5) 7_656 ?
O3 Fe7 2.059(5) 7_656 ?
O4 C1 1.418(9) . ?
O5 C3 1.442(9) . ?
O6 C4 1.419(9) . ?
O7 C6 1.264(9) . ?
O8 C6 1.243(9) . ?
O9 C8 1.409(8) . ?
O10 C9 1.419(8) . ?
O11 C7 1.406(10) . ?
O12 C12 1.281(10) . ?
O13 C12 1.248(10) . ?
O15 C24 1.283(10) . ?
O16 C24 1.219(10) . ?
O17 C19 1.447(10) . ?
O18 C20 1.443(11) . ?
O19 C22 1.427(9) . ?
O20 C13 1.298(9) . ?
O21 C13 1.227(9) . ?
O22 C18 1.442(11) . ?
O23 Fe1 2.057(5) 7_656 ?
O23 C16 1.428(9) . ?
O24 C17 1.413(9) . ?
O25 Fe1 2.180(5) 7_656 ?
O26 Fe1 1.993(5) 7_656 ?
O27 Fe5 2.081(5) 7_656 ?
O27 Fe6 2.084(5) 7_656 ?
O28 Fe2 2.012(5) 7_656 ?
O28 C25 1.398(9) . ?
O29 Fe2 2.137(5) 7_656 ?
O29 C26 1.417(9) . ?
O30 C28 1.434(9) . ?
O31 C30 1.227(10) . ?
O32 Fe2 2.003(5) 7_656 ?
O32 C30 1.275(10) . ?
N1 C2 1.469(10) . ?
N1 C5 1.480(9) . ?
N2 C10 1.487(10) . ?
N2 C11 1.472(10) . ?
N3 Fe2 2.180(7) 7_656 ?
N3 C27 1.494(10) . ?
N3 C29 1.483(9) . ?
N4 C14 1.466(9) . ?
N4 C15 1.501(10) . ?
N5 C21 1.498(9) . ?
N5 C23 1.468(10) . ?
C1 C2 1.517(10) . ?
C2 C3 1.545(9) . ?
C2 C4 1.551(10) . ?
C5 C6 1.498(11) . ?
C7 C10 1.520(10) . ?
C8 C10 1.541(11) . ?
C9 C10 1.522(11) . ?
C11 C12 1.524(11) . ?
C13 C14 1.518(11) . ?
C15 C16 1.548(11) . ?
C15 C17 1.546(12) . ?
C15 C18 1.510(11) . ?
C19 C21 1.529(11) . ?
C20 C21 1.526(12) . ?
C21 C22 1.539(11) . ?
C23 C24 1.544(11) . ?
C25 C27 1.536(10) . ?
C26 C27 1.514(11) . ?
C27 C28 1.537(11) . ?
C29 C30 1.560(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe1 O23 95.7(2) . 7_656 ?
O3 Fe1 O25 81.9(2) . 7_656 ?
O3 Fe1 O26 170.6(2) . 7_656 ?
O3 Fe1 O27 85.6(2) . . ?
O4 Fe1 O3 88.8(2) . . ?
O4 Fe1 O23 94.5(2) . 7_656 ?
O4 Fe1 O25 168.3(2) . 7_656 ?
O4 Fe1 O26 100.4(2) . 7_656 ?
O4 Fe1 O27 105.9(2) . . ?
O23 Fe1 O25 79.5(2) 7_656 7_656 ?
O26 Fe1 O23 85.8(2) 7_656 7_656 ?
O26 Fe1 O25 89.2(2) 7_656 7_656 ?
O27 Fe1 O23 159.6(2) . 7_656 ?
O27 Fe1 O25 80.6(2) . 7_656 ?
O27 Fe1 O26 89.8(2) . 7_656 ?
O2 Fe2 O28 98.4(2) . 7_656 ?
O2 Fe2 O29 171.3(2) . 7_656 ?
O2 Fe2 O32 89.8(2) . 7_656 ?
O2 Fe2 N3 112.9(2) . 7_656 ?
O3 Fe2 O2 94.6(2) . . ?
O3 Fe2 O28 85.1(2) . 7_656 ?
O3 Fe2 O29 78.1(2) . 7_656 ?
O3 Fe2 O32 114.0(2) . 7_656 ?
O3 Fe2 N3 149.5(2) . 7_656 ?
O28 Fe2 O29 85.8(2) 7_656 7_656 ?
O28 Fe2 N3 78.3(2) 7_656 7_656 ?
O29 Fe2 N3 75.3(2) 7_656 7_656 ?
O32 Fe2 O28 158.6(2) 7_656 7_656 ?
O32 Fe2 O29 88.9(2) 7_656 7_656 ?
O32 Fe2 N3 80.4(2) 7_656 7_656 ?
O1 Fe3 O2 92.1(2) . . ?
O1 Fe3 O4 101.3(2) . . ?
O1 Fe3 O5 96.1(2) . . ?
O1 Fe3 O7 102.7(2) . . ?
O1 Fe3 N1 172.1(2) . . ?
O2 Fe3 O4 94.6(2) . . ?
O2 Fe3 O5 171.7(2) . . ?
O2 Fe3 O7 87.6(2) . . ?
O2 Fe3 N1 95.8(2) . . ?
O4 Fe3 O5 82.2(2) . . ?
O4 Fe3 N1 78.7(2) . . ?
O5 Fe3 N1 76.0(2) . . ?
O7 Fe3 O4 155.8(2) . . ?
O7 Fe3 O5 92.2(2) . . ?
O7 Fe3 N1 77.0(2) . . ?
O5 Fe4 O9 88.6(2) . . ?
O5 Fe4 O10 168.6(2) . . ?
O5 Fe4 O12 93.0(2) . . ?
O5 Fe4 N2 95.0(2) . . ?
O9 Fe4 O10 83.6(2) . . ?
O9 Fe4 N2 79.6(2) . . ?
O10 Fe4 N2 75.5(2) . . ?
O12 Fe4 O9 160.5(2) . . ?
O12 Fe4 O10 91.6(2) . . ?
O12 Fe4 N2 80.9(2) . . ?
O33 Fe4 O5 108.6(2) . . ?
O33 Fe4 O9 87.7(2) . . ?
O33 Fe4 O10 79.4(2) . . ?
O33 Fe4 O12 110.1(2) . . ?
O33 Fe4 N2 152.9(2) . . ?
O1 Fe5 Fe6 41.71(15) . 7_656 ?
O1 Fe5 O9 92.7(2) . . ?
O1 Fe5 O14 101.0(2) . . ?
O1 Fe5 O25 162.9(2) . . ?
O1 Fe5 O27 80.9(2) . 7_656 ?
O1 Fe5 O33 86.4(2) . . ?
O9 Fe5 Fe6 133.16(17) . 7_656 ?
O9 Fe5 O27 154.2(2) . 7_656 ?
O9 Fe5 O33 77.7(2) . . ?
O14 Fe5 Fe6 97.08(16) . 7_656 ?
O14 Fe5 O9 103.3(2) . . ?
O14 Fe5 O25 89.7(2) . . ?
O14 Fe5 O27 102.5(2) . 7_656 ?
O14 Fe5 O33 172.4(2) . . ?
O25 Fe5 Fe6 124.31(16) . 7_656 ?
O25 Fe5 O9 97.8(2) . . ?
O25 Fe5 O27 83.9(2) . 7_656 ?
O25 Fe5 O33 82.7(2) . . ?
O27 Fe5 Fe6 40.61(14) 7_656 7_656 ?
O27 Fe5 O33 77.02(19) 7_656 . ?
O33 Fe5 Fe6 87.47(13) . 7_656 ?
Fe6 Fe6 Fe5 65.53(4) 7_656 7_656 ?
O1 Fe6 Fe5 39.26(15) 7_656 7_656 ?
O1 Fe6 Fe6 83.25(16) 7_656 7_656 ?
O1 Fe6 O3 91.3(2) 7_656 7_656 ?
O1 Fe6 O27 87.9(2) 7_656 7_656 ?
O3 Fe6 Fe5 130.58(14) 7_656 7_656 ?
O3 Fe6 Fe6 119.52(15) 7_656 7_656 ?
O27 Fe6 Fe5 94.74(14) 7_656 7_656 ?
O27 Fe6 Fe5 44.24(14) . 7_656 ?
O27 Fe6 Fe6 44.97(15) . 7_656 ?
O27 Fe6 Fe6 41.18(14) 7_656 7_656 ?
O27 Fe6 O1 82.0(2) . 7_656 ?
O27 Fe6 O3 163.6(2) . 7_656 ?
O27 Fe6 O3 78.58(19) 7_656 7_656 ?
O27 Fe6 O27 86.2(2) . 7_656 ?
O27 Fe6 O28 115.1(2) . . ?
O27 Fe6 O33 103.2(2) . . ?
O28 Fe6 Fe5 95.42(15) . 7_656 ?
O28 Fe6 Fe6 158.92(16) . 7_656 ?
O28 Fe6 O1 87.1(2) . 7_656 ?
O28 Fe6 O3 79.3(2) . 7_656 ?
O28 Fe6 O27 157.2(2) . 7_656 ?
O33 Fe6 Fe5 147.16(15) . 7_656 ?
O33 Fe6 Fe6 95.45(16) . 7_656 ?
O33 Fe6 O1 171.2(2) . 7_656 ?
O33 Fe6 O3 81.74(19) . 7_656 ?
O33 Fe6 O27 85.5(2) . 7_656 ?
O33 Fe6 O28 96.8(2) . . ?
O3 Fe7 O25 81.2(2) 7_656 . ?
O3 Fe7 O33 82.2(2) 7_656 . ?
O10 Fe7 O3 160.9(2) . 7_656 ?
O10 Fe7 O24 98.0(2) . . ?
O10 Fe7 O25 102.8(2) . . ?
O10 Fe7 O33 79.6(2) . . ?
O24 Fe7 O3 101.1(2) . 7_656 ?
O24 Fe7 O25 77.9(2) . . ?
O24 Fe7 O33 161.8(2) . . ?
O29 Fe7 O3 79.0(2) . 7_656 ?
O29 Fe7 O10 99.4(2) . . ?
O29 Fe7 O24 95.4(2) . . ?
O29 Fe7 O25 157.5(2) . . ?
O29 Fe7 O33 102.9(2) . . ?
O33 Fe7 O25 84.9(2) . . ?
O19 Fe8 O20 89.0(2) . . ?
O19 Fe8 O23 95.0(2) . . ?
O19 Fe8 O24 171.5(2) . . ?
O19 Fe8 N4 109.3(2) . . ?
O20 Fe8 O23 154.8(2) . . ?
O20 Fe8 O24 90.5(2) . . ?
O20 Fe8 N4 79.1(2) . . ?
O23 Fe8 O24 89.1(2) . . ?
O23 Fe8 N4 76.1(2) . . ?
O24 Fe8 N4 78.9(2) . . ?
O25 Fe8 O19 92.0(2) . . ?
O25 Fe8 O20 119.2(2) . . ?
O25 Fe8 O23 85.6(2) . . ?
O25 Fe8 O24 80.8(2) . . ?
O25 Fe8 N4 152.8(2) . . ?
O14 Fe9 O15 94.6(2) . . ?
O14 Fe9 O17 86.3(2) . . ?
O14 Fe9 O19 107.3(2) . . ?
O14 Fe9 N5 164.3(2) . . ?
O15 Fe9 O17 87.1(2) . . ?
O15 Fe9 O19 154.8(2) . . ?
O15 Fe9 N5 79.0(2) . . ?
O17 Fe9 N5 79.2(2) . . ?
O19 Fe9 O17 82.1(2) . . ?
O19 Fe9 N5 76.6(2) . . ?
O26 Fe9 O14 99.6(2) . . ?
O26 Fe9 O15 97.1(2) . . ?
O26 Fe9 O17 172.4(2) . . ?
O26 Fe9 O19 91.5(2) . . ?
O26 Fe9 N5 95.4(2) . . ?
Fe3 O1 Fe5 131.1(3) . . ?
Fe3 O1 Fe6 129.6(3) . 7_656 ?
Fe5 O1 Fe6 99.0(2) . 7_656 ?
Fe2 O2 Fe3 124.0(3) . . ?
Fe1 O3 Fe6 95.7(2) . 7_656 ?
Fe1 O3 Fe7 102.6(2) . 7_656 ?
Fe2 O3 Fe1 150.8(3) . . ?
Fe2 O3 Fe6 94.9(2) . 7_656 ?
Fe2 O3 Fe7 103.6(2) . 7_656 ?
Fe7 O3 Fe6 94.4(2) 7_656 7_656 ?
Fe1 O4 Fe3 121.8(3) . . ?
C1 O4 Fe1 123.8(5) . . ?
C1 O4 Fe3 114.2(4) . . ?
Fe4 O5 Fe3 121.8(3) . . ?
C3 O5 Fe3 114.5(4) . . ?
C3 O5 Fe4 123.1(4) . . ?
C6 O7 Fe3 120.5(5) . . ?
Fe5 O9 Fe4 100.5(2) . . ?
C8 O9 Fe4 115.1(4) . . ?
C8 O9 Fe5 136.3(5) . . ?
Fe7 O10 Fe4 98.1(2) . . ?
C9 O10 Fe4 114.3(4) . . ?
C9 O10 Fe7 128.6(5) . . ?
C12 O12 Fe4 117.9(5) . . ?
Fe9 O14 Fe5 122.9(3) . . ?
C24 O15 Fe9 123.1(5) . . ?
C19 O17 Fe9 112.2(5) . . ?
Fe8 O19 Fe9 122.0(3) . . ?
C22 O19 Fe8 123.0(4) . . ?
C22 O19 Fe9 114.7(4) . . ?
C13 O20 Fe8 118.4(5) . . ?
Fe8 O23 Fe1 97.5(2) . 7_656 ?
C16 O23 Fe1 126.8(5) . 7_656 ?
C16 O23 Fe8 112.8(4) . . ?
Fe7 O24 Fe8 101.6(2) . . ?
C17 O24 Fe7 127.7(5) . . ?
C17 O24 Fe8 114.7(5) . . ?
Fe5 O25 Fe1 95.9(2) . 7_656 ?
Fe5 O25 Fe7 99.9(2) . . ?
Fe7 O25 Fe1 93.9(2) . 7_656 ?
Fe8 O25 Fe1 96.6(2) . 7_656 ?
Fe8 O25 Fe5 156.0(3) . . ?
Fe8 O25 Fe7 99.6(2) . . ?
Fe9 O26 Fe1 125.8(3) . 7_656 ?
Fe1 O27 Fe5 98.2(2) . 7_656 ?
Fe1 O27 Fe6 98.4(2) . 7_656 ?
Fe5 O27 Fe6 100.4(2) 7_656 7_656 ?
Fe6 O27 Fe1 159.9(3) . . ?
Fe6 O27 Fe5 95.2(2) . 7_656 ?
Fe6 O27 Fe6 93.8(2) . 7_656 ?
Fe6 O28 Fe2 98.3(2) . 7_656 ?
C25 O28 Fe2 114.8(4) . 7_656 ?
C25 O28 Fe6 133.3(5) . . ?
Fe7 O29 Fe2 99.2(2) . 7_656 ?
C26 O29 Fe2 113.9(4) . 7_656 ?
C26 O29 Fe7 126.1(5) . . ?
C30 O32 Fe2 118.4(5) . 7_656 ?
Fe4 O33 Fe5 91.6(2) . . ?
Fe4 O33 Fe6 155.0(3) . . ?
Fe4 O33 Fe7 102.6(2) . . ?
Fe6 O33 Fe5 96.3(2) . . ?
Fe6 O33 Fe7 100.9(2) . . ?
Fe7 O33 Fe5 91.07(19) . . ?
C2 N1 Fe3 99.4(4) . . ?
C2 N1 C5 118.6(6) . . ?
C5 N1 Fe3 109.4(5) . . ?
C10 N2 Fe4 99.2(5) . . ?
C11 N2 Fe4 107.8(4) . . ?
C11 N2 C10 119.0(6) . . ?
C27 N3 Fe2 99.6(4) . 7_656 ?
C29 N3 Fe2 109.0(5) . 7_656 ?
C29 N3 C27 116.5(6) . . ?
C14 N4 Fe8 110.1(5) . . ?
C14 N4 C15 117.0(6) . . ?
C15 N4 Fe8 98.4(4) . . ?
C21 N5 Fe9 99.7(5) . . ?
C23 N5 Fe9 110.7(5) . . ?
C23 N5 C21 120.3(6) . . ?
O4 C1 C2 109.0(6) . . ?
N1 C2 C1 106.4(6) . . ?
N1 C2 C3 108.0(6) . . ?
N1 C2 C4 113.4(6) . . ?
C1 C2 C3 109.5(6) . . ?
C1 C2 C4 110.8(6) . . ?
C3 C2 C4 108.7(6) . . ?
O5 C3 C2 108.8(6) . . ?
O6 C4 C2 109.2(6) . . ?
N1 C5 C6 111.6(6) . . ?
O7 C6 C5 117.5(7) . . ?
O8 C6 O7 124.4(8) . . ?
O8 C6 C5 118.0(7) . . ?
O11 C7 C10 113.7(7) . . ?
O9 C8 C10 109.7(6) . . ?
O10 C9 C10 108.4(6) . . ?
N2 C10 C7 111.4(7) . . ?
N2 C10 C8 105.1(6) . . ?
N2 C10 C9 108.3(7) . . ?
C7 C10 C8 110.6(7) . . ?
C7 C10 C9 110.6(6) . . ?
C9 C10 C8 110.6(6) . . ?
N2 C11 C12 110.7(6) . . ?
O12 C12 C11 118.4(8) . . ?
O13 C12 O12 122.0(8) . . ?
O13 C12 C11 119.5(7) . . ?
O20 C13 C14 118.1(6) . . ?
O21 C13 O20 123.2(7) . . ?
O21 C13 C14 118.8(7) . . ?
N4 C14 C13 112.0(6) . . ?
N4 C15 C16 104.2(6) . . ?
N4 C15 C17 106.5(6) . . ?
N4 C15 C18 114.5(7) . . ?
C17 C15 C16 110.8(7) . . ?
C18 C15 C16 110.8(6) . . ?
C18 C15 C17 109.8(7) . . ?
O23 C16 C15 111.8(6) . . ?
O24 C17 C15 109.7(6) . . ?
O22 C18 C15 111.4(7) . . ?
O17 C19 C21 107.6(6) . . ?
O18 C20 C21 112.2(7) . . ?
N5 C21 C19 108.1(6) . . ?
N5 C21 C20 115.1(7) . . ?
N5 C21 C22 105.4(6) . . ?
C19 C21 C22 109.2(7) . . ?
C20 C21 C19 106.6(7) . . ?
C20 C21 C22 112.3(6) . . ?
O19 C22 C21 110.9(6) . . ?
N5 C23 C24 111.6(7) . . ?
O15 C24 C23 115.1(7) . . ?
O16 C24 O15 124.9(8) . . ?
O16 C24 C23 119.9(8) . . ?
O28 C25 C27 111.6(6) . . ?
O29 C26 C27 109.6(6) . . ?
N3 C27 C25 104.6(6) . . ?
N3 C27 C26 107.3(6) . . ?
N3 C27 C28 114.0(6) . . ?
C25 C27 C28 110.0(6) . . ?
C26 C27 C25 110.9(6) . . ?
C26 C27 C28 110.0(6) . . ?
O30 C28 C27 113.9(7) . . ?
N3 C29 C30 111.1(7) . . ?
O31 C30 O32 123.6(8) . . ?
O31 C30 C29 118.4(8) . . ?
O32 C30 C29 117.9(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 2.215
_oxdiff_exptl_absorpt_empirical_full_min 0.596

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_Fe6
_database_code_depnum_ccdc_archive 'CCDC 2080070'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yu Li'
;Qingdao University
China
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H30 Fe3 N3 O15)'
_chemical_formula_sum            'C36 H60 Fe6 N6 O30'
_chemical_formula_weight         1392.00
_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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8437(7)
_cell_length_b                   13.2329(8)
_cell_length_c                   20.6099(10)
_cell_angle_alpha                78.264(4)
_cell_angle_beta                 80.601(4)
_cell_angle_gamma                73.213(5)
_cell_volume                     3008.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6910
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.2680
_cell_measurement_theta_min      3.5190
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    12.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26410
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         3.537
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  10.00   0.50   10.00    --  -35.00 -82.00 120.00   86
  2  ω    -16.00  10.00   0.50   10.00    --  -35.00 -82.00-180.00   52
  3  ω   -107.00 -76.00   0.50   10.00    --  -35.00 -77.00-150.00   62
  4  ω    -30.00   3.00   0.50   10.00    --  -35.00 -77.00-120.00   66
  5  ω    -48.00 -18.00   0.50   10.00    --  -35.00 -77.00  90.00   60
  6  ω    -46.00  -4.00   0.50   10.00    --  -35.00 -77.00 -30.00   84
  7  ω    -48.00  -8.00   0.50   10.00    --  -35.00 -77.00-150.00   80
  8  ω     21.00  49.00   0.50   10.00    --   43.20  77.00 120.00   56
  9  ω     13.00  39.00   0.50   10.00    --   43.20  77.00  60.00   52
 10  ω     76.00 103.00   0.50   10.00    --  104.50 -82.00  30.00   54
 11  ω     32.00  66.00   0.50   10.00    --  104.50 -82.00 -60.00   68
 12  ω     17.00  48.00   0.50   10.00    --  104.50 -61.00  30.00   62
 13  ω     49.00 106.00   0.50   10.00    --  104.50 -82.00   0.00  114
 14  ω     19.00  44.00   0.50   10.00    --  104.50 -82.00   0.00   50
 15  ω     43.00 144.00   0.50   10.00    --  104.50 -82.00-150.00  202
 16  ω     54.00 192.00   0.50   10.00    --  104.50  30.00 -90.00  276
 17  ω     22.00 110.00   0.50   10.00    --  104.50 -61.00  60.00  176
 18  ω     33.00 143.00   0.50   10.00    --  104.50 -82.00 -90.00  220
 19  ω     52.00 187.00   0.50   10.00    --  104.50  30.00 -60.00  270
 20  ω     71.00 161.00   0.50   10.00    --  104.50  61.00   0.00  180
 21  ω    132.00 159.00   0.50   10.00    --  104.50  45.00 -60.00   54
 22  ω     85.00 119.00   0.50   10.00    --  104.50 -82.00 150.00   68
 23  ω     84.00 166.00   0.50   10.00    --  104.50  82.00 -30.00  164
 24  ω     80.00 126.00   0.50   10.00    --  104.50 -82.00 120.00   92
 25  ω     90.00 125.00   0.50   10.00    --  104.50 -82.00 -60.00   70
 26  ω     96.00 137.00   0.50   10.00    --  104.50  82.00 150.00   82
 27  ω     16.00 141.00   0.50   10.00    --  104.50 -77.00  60.00  250
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0878356000
_diffrn_orient_matrix_UB_12      0.0948512000
_diffrn_orient_matrix_UB_13      -0.0376624000
_diffrn_orient_matrix_UB_21      0.0763306000
_diffrn_orient_matrix_UB_22      -0.0207420000
_diffrn_orient_matrix_UB_23      -0.0664481000
_diffrn_orient_matrix_UB_31      -0.0717645000
_diffrn_orient_matrix_UB_32      -0.0759984000
_diffrn_orient_matrix_UB_33      -0.0082535000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8214
_reflns_number_total             10310
_reflns_odcompleteness_completeness 95.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.055
_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)+(0.0909P)²+32.7274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2247
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3A), N4(H4), N5(H5), N6(H6C)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3B,H3C), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,
 H23B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O12(H12), O16(H16), O23(H23), O27(H27)
;
_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 1.21576(10) 0.50769(9) 0.39091(6) 0.0192(3) Uani 1 1 d . . . . .
Fe2 Fe 0.89457(11) 0.68876(9) 0.57373(6) 0.0199(3) Uani 1 1 d . . . . .
Fe3 Fe 0.91552(10) 0.28533(9) 0.54747(6) 0.0186(3) Uani 1 1 d . . . . .
O1 O 1.0849(6) 1.0259(4) 0.4251(3) 0.0359(14) Uani 1 1 d . . . . .
O2 O 1.0466(5) 0.8717(4) 0.4201(3) 0.0271(12) Uani 1 1 d . . . . .
O3 O 1.3822(7) 0.6066(7) 0.6295(4) 0.0540(19) Uani 1 1 d . . . . .
H3 H 1.4528 0.5809 0.6342 0.081 Uiso 1 1 calc GR . . . .
O4 O 1.0548(5) 0.7078(4) 0.5524(3) 0.0218(11) Uani 1 1 d . . . . .
O5 O 1.2022(5) 0.5674(4) 0.4716(3) 0.0250(12) Uani 1 1 d . . . . .
O6 O 0.9140(6) 0.3256(5) 0.8334(3) 0.0381(15) Uani 1 1 d . . . . .
H6 H 0.8742 0.3592 0.8624 0.057 Uiso 1 1 calc GR . . . .
O7 O 0.6192(5) 0.4840(4) 0.6470(3) 0.0270(12) Uani 1 1 d . . . . .
O8 O 0.5058(6) 0.4326(6) 0.7360(3) 0.0442(17) Uani 1 1 d . . . . .
O9 O 0.8778(5) 0.3331(4) 0.6333(2) 0.0178(10) Uani 1 1 d . . . . .
O10 O 0.9351(5) 0.5349(4) 0.6104(3) 0.0237(11) Uani 1 1 d . . . . .
O11 O 1.0815(5) 0.2931(4) 0.5269(3) 0.0223(11) Uani 1 1 d . . . . .
O12 O 1.3517(6) -0.0011(5) 0.5500(4) 0.0385(15) Uani 1 1 d . . . . .
H12 H 1.3304 -0.0155 0.5899 0.058 Uiso 1 1 calc GR . . . .
O13 O 1.2696(6) 0.1296(5) 0.2846(3) 0.0386(15) Uani 1 1 d . . . . .
O14 O 1.1449(5) 0.2540(5) 0.3413(3) 0.0283(12) Uani 1 1 d . . . . .
O15 O 1.2565(5) 0.3550(4) 0.4279(3) 0.0237(11) Uani 1 1 d . . . . .
N1 N 0.7966(6) 0.4738(5) 0.7141(3) 0.0222(13) Uani 1 1 d . . . . .
H1 H 0.7830 0.5441 0.7270 0.027 Uiso 1 1 calc R . . . .
N2 N 1.2361(6) 0.7531(5) 0.4779(3) 0.0282(15) Uani 1 1 d . . . . .
H2 H 1.3012 0.7424 0.4418 0.034 Uiso 1 1 calc R . . . .
N3 N 1.2301(6) 0.1603(5) 0.4557(3) 0.0244(14) Uani 1 1 d . . . . .
H3A H 1.1873 0.1065 0.4766 0.029 Uiso 1 1 calc R . . . .
C1 C 1.1055(8) 0.9268(6) 0.4401(4) 0.0273(18) Uani 1 1 d . . . . .
C2 C 1.1990(8) 0.8652(6) 0.4862(4) 0.0282(18) Uani 1 1 d . . . . .
H2A H 1.2668 0.8951 0.4759 0.034 Uiso 1 1 calc R . . . .
H2B H 1.1668 0.8709 0.5321 0.034 Uiso 1 1 calc R . . . .
C3 C 1.3703(8) 0.6774(8) 0.5672(5) 0.038(2) Uani 1 1 d . . . . .
H3B H 1.4424 0.6589 0.5371 0.046 Uiso 1 1 calc R . . . .
H3C H 1.3581 0.7504 0.5740 0.046 Uiso 1 1 calc R . . . .
C4 C 1.2658(7) 0.6691(6) 0.5367(4) 0.0266(17) Uani 1 1 d . . . . .
C5 C 1.2912(8) 0.5633(7) 0.5115(5) 0.0330(19) Uani 1 1 d . . . . .
H5A H 1.3683 0.5493 0.4853 0.040 Uiso 1 1 calc R . . . .
H5B H 1.2928 0.5055 0.5491 0.040 Uiso 1 1 calc R . . . .
C6 C 1.1531(8) 0.6834(7) 0.5873(4) 0.0293(18) Uani 1 1 d . . . . .
H6A H 1.1563 0.6180 0.6192 0.035 Uiso 1 1 calc R . . . .
H6B H 1.1476 0.7407 0.6114 0.035 Uiso 1 1 calc R . . . .
C7 C 0.9938(8) 0.4862(7) 0.6688(4) 0.0298(18) Uani 1 1 d . . . . .
H7A H 0.9999 0.5413 0.6917 0.036 Uiso 1 1 calc R . . . .
H7B H 1.0735 0.4446 0.6561 0.036 Uiso 1 1 calc R . . . .
C8 C 0.9676(8) 0.3942(7) 0.7841(4) 0.0302(18) Uani 1 1 d . . . . .
H8A H 1.0529 0.3635 0.7801 0.036 Uiso 1 1 calc R . . . .
H8B H 0.9517 0.4625 0.7989 0.036 Uiso 1 1 calc R . . . .
C9 C 0.9255(7) 0.4140(6) 0.7153(4) 0.0250(17) Uani 1 1 d . . . . .
C10 C 0.9433(7) 0.3100(6) 0.6898(4) 0.0195(15) Uani 1 1 d . . . . .
H10A H 1.0269 0.2797 0.6769 0.023 Uiso 1 1 calc R . . . .
H10B H 0.9150 0.2587 0.7245 0.023 Uiso 1 1 calc R . . . .
C11 C 0.7056(8) 0.4216(7) 0.7502(4) 0.0293(18) Uani 1 1 d . . . . .
H11A H 0.6787 0.4455 0.7930 0.035 Uiso 1 1 calc R . . . .
H11B H 0.7395 0.3447 0.7585 0.035 Uiso 1 1 calc R . . . .
C12 C 0.6002(8) 0.4481(6) 0.7099(4) 0.0298(18) Uani 1 1 d . . . . .
C13 C 1.1820(7) 0.2253(6) 0.5586(4) 0.0261(17) Uani 1 1 d . . . . .
H13A H 1.1609 0.1635 0.5864 0.031 Uiso 1 1 calc R . . . .
H13B H 1.2055 0.2640 0.5871 0.031 Uiso 1 1 calc R . . . .
C14 C 1.2846(7) 0.1888(6) 0.5070(4) 0.0249(17) Uani 1 1 d . . . . .
C15 C 1.3830(8) 0.0971(7) 0.5371(5) 0.0308(18) Uani 1 1 d . . . . .
H15A H 1.4552 0.0910 0.5065 0.037 Uiso 1 1 calc R . . . .
H15B H 1.3983 0.1126 0.5783 0.037 Uiso 1 1 calc R . . . .
C16 C 1.3354(8) 0.2854(6) 0.4718(4) 0.0283(18) Uani 1 1 d . . . . .
H16A H 1.3460 0.3235 0.5049 0.034 Uiso 1 1 calc R . . . .
H16B H 1.4121 0.2595 0.4472 0.034 Uiso 1 1 calc R . . . .
C17 C 1.3061(8) 0.1268(7) 0.3948(4) 0.0303(18) Uani 1 1 d . . . . .
H17A H 1.3331 0.0493 0.4005 0.036 Uiso 1 1 calc R . . . .
H17B H 1.3753 0.1546 0.3873 0.036 Uiso 1 1 calc R . . . .
C18 C 1.2356(7) 0.1690(6) 0.3356(4) 0.0266(17) Uani 1 1 d . . . . .
Fe4 Fe 0.42724(11) 0.93918(9) 0.15311(6) 0.0198(3) Uani 1 1 d . . . . .
Fe5 Fe 0.57302(10) 0.82880(9) -0.08105(6) 0.0191(3) Uani 1 1 d . . . . .
Fe6 Fe 0.53899(10) 1.23322(9) -0.06384(6) 0.0184(3) Uani 1 1 d . . . . .
O16 O 0.7711(6) 0.5740(6) 0.2099(3) 0.0428(16) Uani 1 1 d . . . . .
H16 H 0.7544 0.5171 0.2247 0.064 Uiso 1 1 calc GR . . . .
O17 O 0.3906(5) 0.6485(4) 0.0609(3) 0.0242(11) Uani 1 1 d . . . . .
O18 O 0.4151(5) 0.4729(4) 0.0747(3) 0.0265(12) Uani 1 1 d . . . . .
O19 O 0.5521(5) 0.8404(4) 0.1064(3) 0.0244(11) Uani 1 1 d . . . . .
O20 O 0.5051(5) 1.0516(4) 0.1492(3) 0.0242(11) Uani 1 1 d . . . . .
O21 O 0.2442(6) 1.3647(5) 0.2116(3) 0.0382(15) Uani 1 1 d . . . . .
O22 O 0.2949(5) 1.2553(4) 0.1377(3) 0.0270(12) Uani 1 1 d . . . . .
O23 O 0.7499(7) 1.2864(6) 0.1373(4) 0.0485(17) Uani 1 1 d . . . . .
H23 H 0.6898 1.3348 0.1434 0.073 Uiso 1 1 calc GR . . . .
O24 O 0.6374(7) 1.1720(6) -0.3485(3) 0.0504(19) Uani 1 1 d . . . . .
O25 O 0.5509(6) 1.1295(5) -0.2467(3) 0.0309(13) Uani 1 1 d . . . . .
O26 O 0.6604(4) 1.1589(4) -0.1262(2) 0.0165(10) Uani 1 1 d . . . . .
O27 O 1.0020(7) 1.0266(6) -0.2122(4) 0.0467(17) Uani 1 1 d . . . . .
H27 H 1.0052 1.0062 -0.2476 0.070 Uiso 1 1 calc GR . . . .
O28 O 0.5875(5) 1.1497(4) 0.0231(3) 0.0227(11) Uani 1 1 d . . . . .
O29 O 0.6526(5) 0.9414(4) -0.0825(3) 0.0247(11) Uani 1 1 d . . . . .
O30 O 0.6130(5) 0.7309(4) 0.0006(3) 0.0233(11) Uani 1 1 d . . . . .
N4 N 0.5230(6) 1.2464(5) 0.1282(3) 0.0216(13) Uani 1 1 d . . . . .
H4 H 0.5345 1.3117 0.0987 0.026 Uiso 1 1 calc R . . . .
N5 N 0.5762(6) 0.6329(5) 0.1216(3) 0.0235(14) Uani 1 1 d . . . . .
H5 H 0.5487 0.6311 0.1692 0.028 Uiso 1 1 calc R . . . .
N6 N 0.7513(6) 1.0035(5) -0.2000(3) 0.0245(14) Uani 1 1 d . . . . .
H6C H 0.7645 0.9307 -0.2088 0.029 Uiso 1 1 calc R . . . .
C19 C 0.7933(8) 0.5859(7) 0.1395(4) 0.0290(18) Uani 1 1 d . . . . .
H19A H 0.8072 0.5169 0.1259 0.035 Uiso 1 1 calc R . . . .
H19B H 0.8644 0.6104 0.1249 0.035 Uiso 1 1 calc R . . . .
C20 C 0.6583(8) 0.7730(7) 0.1304(4) 0.0306(18) Uani 1 1 d . . . . .
H20A H 0.6488 0.7613 0.1787 0.037 Uiso 1 1 calc R . . . .
H20B H 0.7224 0.8070 0.1148 0.037 Uiso 1 1 calc R . . . .
C21 C 0.6894(7) 0.6656(6) 0.1059(4) 0.0236(16) Uani 1 1 d . . . . .
C22 C 0.7183(7) 0.6814(6) 0.0297(4) 0.0242(16) Uani 1 1 d . . . . .
H22A H 0.7734 0.7256 0.0159 0.029 Uiso 1 1 calc R . . . .
H22B H 0.7551 0.6127 0.0154 0.029 Uiso 1 1 calc R . . . .
C23 C 0.5704(8) 0.5344(6) 0.1009(4) 0.0280(18) Uani 1 1 d . . . . .
H23A H 0.5820 0.4758 0.1382 0.034 Uiso 1 1 calc R . . . .
H23B H 0.6329 0.5159 0.0652 0.034 Uiso 1 1 calc R . . . .
C24 C 0.4493(7) 0.5519(6) 0.0770(4) 0.0228(16) Uani 1 1 d . . . . .
C25 C 0.6416(8) 1.1314(7) -0.2883(4) 0.032(2) Uani 1 1 d . . . . .
C26 C 0.7628(9) 1.0796(7) -0.2639(4) 0.034(2) Uani 1 1 d . . . . .
H26A H 0.8155 1.0412 -0.2974 0.041 Uiso 1 1 calc R . . . .
H26B H 0.7969 1.1344 -0.2568 0.041 Uiso 1 1 calc R . . . .
C27 C 0.7743(7) 0.9254(6) -0.0849(5) 0.0293(18) Uani 1 1 d . . . . .
H27A H 0.8147 0.8520 -0.0901 0.035 Uiso 1 1 calc R . . . .
H27B H 0.7926 0.9374 -0.0433 0.035 Uiso 1 1 calc R . . . .
C28 C 0.9523(8) 0.9606(7) -0.1602(4) 0.0308(18) Uani 1 1 d . . . . .
H28A H 0.9906 0.9523 -0.1206 0.037 Uiso 1 1 calc R . . . .
H28B H 0.9687 0.8903 -0.1725 0.037 Uiso 1 1 calc R . . . .
C29 C 0.7851(7) 1.1152(6) -0.1271(4) 0.0268(17) Uani 1 1 d . . . . .
H29A H 0.8089 1.1132 -0.0839 0.032 Uiso 1 1 calc R . . . .
H29B H 0.8258 1.1600 -0.1602 0.032 Uiso 1 1 calc R . . . .
C30 C 0.8192(7) 1.0028(6) -0.1437(4) 0.0265(17) Uani 1 1 d . . . . .
C31 C 0.3175(8) 1.3033(6) 0.1803(4) 0.0289(19) Uani 1 1 d . . . . .
C32 C 0.4504(8) 1.2745(6) 0.1900(4) 0.0245(17) Uani 1 1 d . . . . .
H32A H 0.4686 1.3349 0.2017 0.029 Uiso 1 1 calc R . . . .
H32B H 0.4682 1.2145 0.2260 0.029 Uiso 1 1 calc R . . . .
C33 C 0.7272(8) 1.1887(7) 0.1653(5) 0.0312(19) Uani 1 1 d . . . . .
H33A H 0.6970 1.1896 0.2119 0.037 Uiso 1 1 calc R . . . .
H33B H 0.8008 1.1326 0.1632 0.037 Uiso 1 1 calc R . . . .
C34 C 0.6111(8) 1.0573(6) 0.1682(4) 0.0263(17) Uani 1 1 d . . . . .
H34A H 0.6754 0.9966 0.1572 0.032 Uiso 1 1 calc R . . . .
H34B H 0.6031 1.0561 0.2160 0.032 Uiso 1 1 calc R . . . .
C35 C 0.6814(7) 1.1534(6) 0.0564(4) 0.0248(16) Uani 1 1 d . . . . .
H35A H 0.7116 1.2141 0.0348 0.030 Uiso 1 1 calc R . . . .
H35B H 0.7456 1.0888 0.0539 0.030 Uiso 1 1 calc R . . . .
C36 C 0.6379(7) 1.1634(6) 0.1302(4) 0.0260(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O5 1.947(6) . ?
Fe1 O7 2.008(5) 2_766 ?
Fe1 O9 2.079(5) 2_766 ?
Fe1 O10 2.028(5) 2_766 ?
Fe1 O15 1.956(5) . ?
Fe1 N1 2.152(6) 2_766 ?
Fe2 O4 1.954(5) . ?
Fe2 O10 1.968(5) . ?
Fe2 O11 2.020(5) 2_766 ?
Fe2 O14 1.981(6) 2_766 ?
Fe2 O15 2.040(5) 2_766 ?
Fe2 N3 2.153(7) 2_766 ?
Fe3 O2 1.990(5) 2_766 ?
Fe3 O4 2.018(5) 2_766 ?
Fe3 O5 2.048(5) 2_766 ?
Fe3 O9 1.939(5) . ?
Fe3 O11 1.970(5) . ?
Fe3 N2 2.167(7) 2_766 ?
O1 C1 1.244(10) . ?
O2 Fe3 1.990(5) 2_766 ?
O2 C1 1.303(10) . ?
O3 H3 0.8200 . ?
O3 C3 1.428(12) . ?
O4 Fe3 2.018(5) 2_766 ?
O4 C6 1.393(10) . ?
O5 Fe3 2.048(5) 2_766 ?
O5 C5 1.422(10) . ?
O6 H6 0.8200 . ?
O6 C8 1.416(11) . ?
O7 Fe1 2.008(5) 2_766 ?
O7 C12 1.294(10) . ?
O8 C12 1.214(11) . ?
O9 Fe1 2.079(5) 2_766 ?
O9 C10 1.438(9) . ?
O10 Fe1 2.028(5) 2_766 ?
O10 C7 1.431(10) . ?
O11 Fe2 2.020(5) 2_766 ?
O11 C13 1.432(10) . ?
O12 H12 0.8200 . ?
O12 C15 1.415(10) . ?
O13 C18 1.227(10) . ?
O14 Fe2 1.982(6) 2_766 ?
O14 C18 1.321(10) . ?
O15 Fe2 2.040(5) 2_766 ?
O15 C16 1.407(10) . ?
N1 Fe1 2.152(6) 2_766 ?
N1 H1 0.9800 . ?
N1 C9 1.504(10) . ?
N1 C11 1.468(10) . ?
N2 Fe3 2.167(7) 2_766 ?
N2 H2 0.9800 . ?
N2 C2 1.457(10) . ?
N2 C4 1.481(11) . ?
N3 Fe2 2.153(7) 2_766 ?
N3 H3A 0.9800 . ?
N3 C14 1.485(10) . ?
N3 C17 1.486(11) . ?
C1 C2 1.518(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C3 C4 1.517(12) . ?
C4 C5 1.523(12) . ?
C4 C6 1.544(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C9 1.519(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.527(11) . ?
C9 C10 1.518(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.530(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.513(12) . ?
C14 C15 1.525(11) . ?
C14 C16 1.565(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.511(12) . ?
Fe4 O19 1.937(5) . ?
Fe4 O20 1.946(5) . ?
Fe4 O25 1.982(6) 2_675 ?
Fe4 O26 2.081(5) 2_675 ?
Fe4 O29 2.040(6) 2_675 ?
Fe4 N6 2.164(7) 2_675 ?
Fe5 O20 2.002(5) 2_675 ?
Fe5 O22 1.993(6) 2_675 ?
Fe5 O28 2.051(5) 2_675 ?
Fe5 O29 1.972(5) . ?
Fe5 O30 1.937(5) . ?
Fe5 N4 2.153(6) 2_675 ?
Fe6 O17 1.989(5) 2_675 ?
Fe6 O19 2.037(5) 2_675 ?
Fe6 O26 1.944(5) . ?
Fe6 O28 1.982(5) . ?
Fe6 O30 2.039(5) 2_675 ?
Fe6 N5 2.167(7) 2_675 ?
O16 H16 0.8200 . ?
O16 C19 1.415(11) . ?
O17 Fe6 1.989(5) 2_675 ?
O17 C24 1.271(10) . ?
O18 C24 1.237(9) . ?
O19 Fe6 2.037(5) 2_675 ?
O19 C20 1.413(10) . ?
O20 Fe5 2.002(5) 2_675 ?
O20 C34 1.401(10) . ?
O21 C31 1.205(10) . ?
O22 Fe5 1.993(5) 2_675 ?
O22 C31 1.284(10) . ?
O23 H23 0.8200 . ?
O23 C33 1.386(11) . ?
O24 C25 1.251(11) . ?
O25 Fe4 1.982(6) 2_675 ?
O25 C25 1.263(10) . ?
O26 Fe4 2.081(5) 2_675 ?
O26 C29 1.421(10) . ?
O27 H27 0.8200 . ?
O27 C28 1.403(11) . ?
O28 Fe5 2.051(5) 2_675 ?
O28 C35 1.416(9) . ?
O29 Fe4 2.039(6) 2_675 ?
O29 C27 1.390(10) . ?
O30 Fe6 2.039(5) 2_675 ?
O30 C22 1.399(10) . ?
N4 Fe5 2.153(6) 2_675 ?
N4 H4 0.9800 . ?
N4 C32 1.467(10) . ?
N4 C36 1.482(10) . ?
N5 Fe6 2.167(7) 2_675 ?
N5 H5 0.9800 . ?
N5 C21 1.492(10) . ?
N5 C23 1.474(10) . ?
N6 Fe4 2.164(7) 2_675 ?
N6 H6C 0.9800 . ?
N6 C26 1.500(10) . ?
N6 C30 1.513(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C21 1.529(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.529(11) . ?
C21 C22 1.536(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.532(12) . ?
C25 C26 1.520(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C30 1.549(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C30 1.519(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.520(11) . ?
C31 C32 1.545(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C36 1.519(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C36 1.554(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.542(12) . ?

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 O7 99.1(2) . 2_766 ?
O5 Fe1 O9 75.6(2) . 2_766 ?
O5 Fe1 O10 108.7(2) . 2_766 ?
O5 Fe1 O15 99.9(2) . . ?
O5 Fe1 N1 151.3(2) . 2_766 ?
O7 Fe1 O9 100.4(2) 2_766 2_766 ?
O7 Fe1 O10 152.1(2) 2_766 2_766 ?
O7 Fe1 N1 79.3(2) 2_766 2_766 ?
O9 Fe1 N1 76.6(2) 2_766 2_766 ?
O10 Fe1 O9 88.7(2) 2_766 2_766 ?
O10 Fe1 N1 77.3(2) 2_766 2_766 ?
O15 Fe1 O7 97.0(2) . 2_766 ?
O15 Fe1 O9 162.5(2) . 2_766 ?
O15 Fe1 O10 76.6(2) . 2_766 ?
O15 Fe1 N1 108.8(2) . 2_766 ?
O4 Fe2 O10 98.9(2) . . ?
O4 Fe2 O11 77.2(2) . 2_766 ?
O4 Fe2 O14 97.2(2) . 2_766 ?
O4 Fe2 O15 162.7(2) . 2_766 ?
O4 Fe2 N3 108.5(2) . 2_766 ?
O10 Fe2 O11 108.9(2) . 2_766 ?
O10 Fe2 O14 98.7(2) . 2_766 ?
O10 Fe2 O15 76.0(2) . 2_766 ?
O10 Fe2 N3 152.5(2) . 2_766 ?
O11 Fe2 O15 88.6(2) 2_766 2_766 ?
O11 Fe2 N3 77.0(2) 2_766 2_766 ?
O14 Fe2 O11 152.4(2) 2_766 2_766 ?
O14 Fe2 O15 99.9(2) 2_766 2_766 ?
O14 Fe2 N3 79.3(3) 2_766 2_766 ?
O15 Fe2 N3 77.3(2) 2_766 2_766 ?
O2 Fe3 O4 102.0(2) 2_766 2_766 ?
O2 Fe3 O5 152.0(2) 2_766 2_766 ?
O2 Fe3 N2 78.9(2) 2_766 2_766 ?
O4 Fe3 O5 86.1(2) 2_766 2_766 ?
O4 Fe3 N2 75.7(2) 2_766 2_766 ?
O5 Fe3 N2 77.3(2) 2_766 2_766 ?
O9 Fe3 O2 98.4(2) . 2_766 ?
O9 Fe3 O4 159.6(2) . 2_766 ?
O9 Fe3 O5 76.5(2) . 2_766 ?
O9 Fe3 O11 99.6(2) . . ?
O9 Fe3 N2 110.0(2) . 2_766 ?
O11 Fe3 O2 95.9(2) . 2_766 ?
O11 Fe3 O4 76.9(2) . 2_766 ?
O11 Fe3 O5 112.0(2) . 2_766 ?
O11 Fe3 N2 150.4(2) . 2_766 ?
C1 O2 Fe3 118.1(5) . 2_766 ?
C3 O3 H3 109.5 . . ?
Fe2 O4 Fe3 103.1(2) . 2_766 ?
C6 O4 Fe2 135.0(5) . . ?
C6 O4 Fe3 117.6(5) . 2_766 ?
Fe1 O5 Fe3 103.5(2) . 2_766 ?
C5 O5 Fe1 130.0(5) . . ?
C5 O5 Fe3 114.5(5) . 2_766 ?
C8 O6 H6 109.5 . . ?
C12 O7 Fe1 118.3(5) . 2_766 ?
Fe3 O9 Fe1 102.6(2) . 2_766 ?
C10 O9 Fe1 114.9(4) . 2_766 ?
C10 O9 Fe3 132.4(5) . . ?
Fe2 O10 Fe1 103.7(2) . 2_766 ?
C7 O10 Fe1 114.0(5) . 2_766 ?
C7 O10 Fe2 125.6(5) . . ?
Fe3 O11 Fe2 102.5(2) . 2_766 ?
C13 O11 Fe2 114.3(5) . 2_766 ?
C13 O11 Fe3 127.4(5) . . ?
C15 O12 H12 109.5 . . ?
C18 O14 Fe2 119.1(5) . 2_766 ?
Fe1 O15 Fe2 103.7(2) . 2_766 ?
C16 O15 Fe1 136.6(5) . . ?
C16 O15 Fe2 115.1(5) . 2_766 ?
Fe1 N1 H1 109.9 2_766 . ?
C9 N1 Fe1 99.2(4) . 2_766 ?
C9 N1 H1 109.9 . . ?
C11 N1 Fe1 107.8(5) . 2_766 ?
C11 N1 H1 109.9 . . ?
C11 N1 C9 119.2(6) . . ?
Fe3 N2 H2 109.8 2_766 . ?
C2 N2 Fe3 107.5(5) . 2_766 ?
C2 N2 H2 109.8 . . ?
C2 N2 C4 119.2(7) . . ?
C4 N2 Fe3 100.2(5) . 2_766 ?
C4 N2 H2 109.8 . . ?
Fe2 N3 H3A 109.7 2_766 . ?
C14 N3 Fe2 100.2(4) . 2_766 ?
C14 N3 H3A 109.7 . . ?
C14 N3 C17 118.9(7) . . ?
C17 N3 Fe2 108.0(5) . 2_766 ?
C17 N3 H3A 109.7 . . ?
O1 C1 O2 123.0(8) . . ?
O1 C1 C2 120.1(7) . . ?
O2 C1 C2 116.9(7) . . ?
N2 C2 C1 109.4(6) . . ?
N2 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
O3 C3 H3B 109.7 . . ?
O3 C3 H3C 109.7 . . ?
O3 C3 C4 109.7(8) . . ?
H3B C3 H3C 108.2 . . ?
C4 C3 H3B 109.7 . . ?
C4 C3 H3C 109.7 . . ?
N2 C4 C3 112.4(7) . . ?
N2 C4 C5 105.3(7) . . ?
N2 C4 C6 106.2(7) . . ?
C3 C4 C5 112.0(7) . . ?
C3 C4 C6 110.7(7) . . ?
C5 C4 C6 110.0(7) . . ?
O5 C5 C4 110.1(7) . . ?
O5 C5 H5A 109.6 . . ?
O5 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.2 . . ?
O4 C6 C4 108.3(7) . . ?
O4 C6 H6A 110.0 . . ?
O4 C6 H6B 110.0 . . ?
C4 C6 H6A 110.0 . . ?
C4 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
O10 C7 H7A 109.6 . . ?
O10 C7 H7B 109.6 . . ?
O10 C7 C9 110.3(7) . . ?
H7A C7 H7B 108.1 . . ?
C9 C7 H7A 109.6 . . ?
C9 C7 H7B 109.6 . . ?
O6 C8 H8A 108.6 . . ?
O6 C8 H8B 108.6 . . ?
O6 C8 C9 114.5(7) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
N1 C9 C7 105.6(6) . . ?
N1 C9 C8 113.1(7) . . ?
N1 C9 C10 107.7(6) . . ?
C7 C9 C8 107.3(7) . . ?
C10 C9 C7 111.4(7) . . ?
C10 C9 C8 111.7(7) . . ?
O9 C10 C9 108.0(6) . . ?
O9 C10 H10A 110.1 . . ?
O9 C10 H10B 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 C12 110.6(7) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
O7 C12 C11 116.3(7) . . ?
O8 C12 O7 122.9(9) . . ?
O8 C12 C11 120.8(8) . . ?
O11 C13 H13A 109.6 . . ?
O11 C13 H13B 109.6 . . ?
O11 C13 C14 110.4(6) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N3 C14 C13 104.7(7) . . ?
N3 C14 C15 113.5(6) . . ?
N3 C14 C16 106.3(6) . . ?
C13 C14 C15 112.3(7) . . ?
C13 C14 C16 109.7(7) . . ?
C15 C14 C16 110.1(7) . . ?
O12 C15 C14 111.4(7) . . ?
O12 C15 H15A 109.3 . . ?
O12 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
O15 C16 C14 109.6(6) . . ?
O15 C16 H16A 109.8 . . ?
O15 C16 H16B 109.8 . . ?
C14 C16 H16A 109.8 . . ?
C14 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N3 C17 H17A 109.8 . . ?
N3 C17 H17B 109.8 . . ?
N3 C17 C18 109.3(7) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
O13 C18 O14 124.2(8) . . ?
O13 C18 C17 119.7(8) . . ?
O14 C18 C17 115.9(7) . . ?
O19 Fe4 O20 99.9(2) . . ?
O19 Fe4 O25 100.2(2) . 2_675 ?
O19 Fe4 O26 76.2(2) . 2_675 ?
O19 Fe4 O29 107.0(2) . 2_675 ?
O19 Fe4 N6 153.9(2) . 2_675 ?
O20 Fe4 O25 97.7(2) . 2_675 ?
O20 Fe4 O26 162.0(2) . 2_675 ?
O20 Fe4 O29 76.3(2) . 2_675 ?
O20 Fe4 N6 105.9(2) . 2_675 ?
O25 Fe4 O26 100.4(2) 2_675 2_675 ?
O25 Fe4 O29 152.7(2) 2_675 2_675 ?
O25 Fe4 N6 80.2(3) 2_675 2_675 ?
O26 Fe4 N6 78.1(2) 2_675 2_675 ?
O29 Fe4 O26 87.9(2) 2_675 2_675 ?
O29 Fe4 N6 76.1(2) 2_675 2_675 ?
O20 Fe5 O28 88.0(2) 2_675 2_675 ?
O20 Fe5 N4 77.0(2) 2_675 2_675 ?
O22 Fe5 O20 101.5(2) 2_675 2_675 ?
O22 Fe5 O28 152.2(2) 2_675 2_675 ?
O22 Fe5 N4 79.2(2) 2_675 2_675 ?
O28 Fe5 N4 77.5(2) 2_675 2_675 ?
O29 Fe5 O20 76.6(2) . 2_675 ?
O29 Fe5 O22 94.6(2) . 2_675 ?
O29 Fe5 O28 113.2(2) . 2_675 ?
O29 Fe5 N4 151.1(2) . 2_675 ?
O30 Fe5 O20 164.7(2) . 2_675 ?
O30 Fe5 O22 93.8(2) . 2_675 ?
O30 Fe5 O28 77.8(2) . 2_675 ?
O30 Fe5 O29 103.8(2) . . ?
O30 Fe5 N4 104.8(2) . 2_675 ?
O17 Fe6 O19 153.3(2) 2_675 2_675 ?
O17 Fe6 O30 101.4(2) 2_675 2_675 ?
O17 Fe6 N5 78.7(2) 2_675 2_675 ?
O19 Fe6 O30 84.8(2) 2_675 2_675 ?
O19 Fe6 N5 77.6(2) 2_675 2_675 ?
O26 Fe6 O17 98.7(2) . 2_675 ?
O26 Fe6 O19 77.0(2) . 2_675 ?
O26 Fe6 O28 101.7(2) . . ?
O26 Fe6 O30 159.9(2) . 2_675 ?
O26 Fe6 N5 107.5(2) . 2_675 ?
O28 Fe6 O17 95.0(2) . 2_675 ?
O28 Fe6 O19 111.7(2) . 2_675 ?
O28 Fe6 O30 77.0(2) . 2_675 ?
O28 Fe6 N5 150.7(2) . 2_675 ?
O30 Fe6 N5 76.2(2) 2_675 2_675 ?
C19 O16 H16 109.5 . . ?
C24 O17 Fe6 119.7(5) . 2_675 ?
Fe4 O19 Fe6 103.1(3) . 2_675 ?
C20 O19 Fe4 127.4(5) . . ?
C20 O19 Fe6 114.7(4) . 2_675 ?
Fe4 O20 Fe5 104.7(3) . 2_675 ?
C34 O20 Fe4 135.9(5) . . ?
C34 O20 Fe5 117.2(4) . 2_675 ?
C31 O22 Fe5 120.3(5) . 2_675 ?
C33 O23 H23 109.5 . . ?
C25 O25 Fe4 118.8(6) . 2_675 ?
Fe6 O26 Fe4 101.3(2) . 2_675 ?
C29 O26 Fe4 114.2(4) . 2_675 ?
C29 O26 Fe6 133.4(5) . . ?
C28 O27 H27 109.5 . . ?
Fe6 O28 Fe5 101.0(2) . 2_675 ?
C35 O28 Fe5 113.6(4) . 2_675 ?
C35 O28 Fe6 127.9(5) . . ?
Fe5 O29 Fe4 102.4(2) . 2_675 ?
C27 O29 Fe4 115.0(5) . 2_675 ?
C27 O29 Fe5 125.2(5) . . ?
Fe5 O30 Fe6 103.0(2) . 2_675 ?
C22 O30 Fe5 134.5(5) . . ?
C22 O30 Fe6 116.8(4) . 2_675 ?
Fe5 N4 H4 109.5 2_675 . ?
C32 N4 Fe5 107.2(5) . 2_675 ?
C32 N4 H4 109.5 . . ?
C32 N4 C36 120.8(6) . . ?
C36 N4 Fe5 99.7(4) . 2_675 ?
C36 N4 H4 109.5 . . ?
Fe6 N5 H5 109.8 2_675 . ?
C21 N5 Fe6 100.2(4) . 2_675 ?
C21 N5 H5 109.8 . . ?
C23 N5 Fe6 107.5(5) . 2_675 ?
C23 N5 H5 109.8 . . ?
C23 N5 C21 119.2(6) . . ?
Fe4 N6 H6C 110.6 2_675 . ?
C26 N6 Fe4 106.3(5) . 2_675 ?
C26 N6 H6C 110.6 . . ?
C26 N6 C30 119.0(6) . . ?
C30 N6 Fe4 98.8(5) . 2_675 ?
C30 N6 H6C 110.6 . . ?
O16 C19 H19A 109.3 . . ?
O16 C19 H19B 109.3 . . ?
O16 C19 C21 111.7(7) . . ?
H19A C19 H19B 107.9 . . ?
C21 C19 H19A 109.3 . . ?
C21 C19 H19B 109.3 . . ?
O19 C20 H20A 109.6 . . ?
O19 C20 H20B 109.6 . . ?
O19 C20 C21 110.2(6) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
N5 C21 C19 114.1(6) . . ?
N5 C21 C20 103.8(7) . . ?
N5 C21 C22 107.0(6) . . ?
C19 C21 C22 110.6(7) . . ?
C20 C21 C19 110.9(7) . . ?
C20 C21 C22 110.3(7) . . ?
O30 C22 C21 108.8(6) . . ?
O30 C22 H22A 109.9 . . ?
O30 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N5 C23 H23A 109.7 . . ?
N5 C23 H23B 109.7 . . ?
N5 C23 C24 109.7(6) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
O17 C24 C23 116.5(7) . . ?
O18 C24 O17 124.6(8) . . ?
O18 C24 C23 118.9(7) . . ?
O24 C25 O25 123.8(9) . . ?
O24 C25 C26 118.2(8) . . ?
O25 C25 C26 118.0(8) . . ?
N6 C26 C25 109.9(7) . . ?
N6 C26 H26A 109.7 . . ?
N6 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O29 C27 H27A 109.5 . . ?
O29 C27 H27B 109.5 . . ?
O29 C27 C30 110.5(7) . . ?
H27A C27 H27B 108.1 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
O27 C28 H28A 108.8 . . ?
O27 C28 H28B 108.8 . . ?
O27 C28 C30 113.8(7) . . ?
H28A C28 H28B 107.7 . . ?
C30 C28 H28A 108.8 . . ?
C30 C28 H28B 108.8 . . ?
O26 C29 H29A 109.8 . . ?
O26 C29 H29B 109.8 . . ?
O26 C29 C30 109.5(6) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
N6 C30 C27 104.0(6) . . ?
N6 C30 C28 112.1(7) . . ?
N6 C30 C29 108.3(7) . . ?
C28 C30 C27 109.5(7) . . ?
C28 C30 C29 112.2(7) . . ?
C29 C30 C27 110.3(7) . . ?
O21 C31 O22 125.0(9) . . ?
O21 C31 C32 121.1(8) . . ?
O22 C31 C32 113.9(7) . . ?
N4 C32 C31 109.7(6) . . ?
N4 C32 H32A 109.7 . . ?
N4 C32 H32B 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
O23 C33 H33A 109.1 . . ?
O23 C33 H33B 109.1 . . ?
O23 C33 C36 112.4(8) . . ?
H33A C33 H33B 107.8 . . ?
C36 C33 H33A 109.1 . . ?
C36 C33 H33B 109.1 . . ?
O20 C34 H34A 110.1 . . ?
O20 C34 H34B 110.1 . . ?
O20 C34 C36 108.0(6) . . ?
H34A C34 H34B 108.4 . . ?
C36 C34 H34A 110.1 . . ?
C36 C34 H34B 110.1 . . ?
O28 C35 H35A 109.6 . . ?
O28 C35 H35B 109.6 . . ?
O28 C35 C36 110.5(6) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
N4 C36 C33 113.7(7) . . ?
N4 C36 C34 107.1(7) . . ?
N4 C36 C35 104.5(6) . . ?
C33 C36 C34 108.6(6) . . ?
C33 C36 C35 113.0(7) . . ?
C35 C36 C34 109.8(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.127 0.000 828.9 146.9 ?

_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 1.780
_oxdiff_exptl_absorpt_empirical_full_min 0.635
