# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1825483'
_audit_update_record             
;
2018-02-23 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_audit_creation_date             2018-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 Fe N O'
_chemical_formula_sum            'C17 H15 Fe N O'
_chemical_formula_weight         305.15
_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 0.0033 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           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                   9.478(3)
_cell_length_b                   10.500(4)
_cell_length_c                   13.271(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.603(6)
_cell_angle_gamma                90
_cell_volume                     1316.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4156
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1020 before and 0.0734 after correction. The Ratio of minimum to maximum transmission is 0.7118. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.151
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27828
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.948
_diffrn_reflns_theta_min         2.900
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2166
_reflns_number_total             2844
_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       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      0.985
_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)+(0.0850P)²+0.1350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C13(H13), C4(H4), C3(H3), C11(H11), C14(H14),
 C12(H12), C17(H17), C10(H10), C15(H15), C16(H16)
;
_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 0.64000(4) 0.85926(4) 0.65933(3) 0.02306(16) Uani 1 1 d . . . . .
O1 O 0.8838(2) 0.44829(19) 0.80244(15) 0.0295(5) Uani 1 1 d . . . . .
N1 N 0.7881(3) 0.5997(2) 0.66565(18) 0.0241(5) Uani 1 1 d . . . . .
C8 C 0.7217(3) 0.6976(3) 0.6064(2) 0.0239(6) Uani 1 1 d . . . . .
C2 C 0.8137(3) 0.4813(3) 0.6324(2) 0.0225(6) Uani 1 1 d . . . . .
C1 C 0.8726(3) 0.3995(3) 0.7160(2) 0.0248(6) Uani 1 1 d . . . . .
C5 C 0.8625(3) 0.2221(3) 0.5183(2) 0.0280(6) Uani 1 1 d . . . . .
H5 H 0.8661 0.1546 0.4710 0.034 Uiso 1 1 calc R . . . .
C6 C 0.9153(3) 0.1967(3) 0.6174(2) 0.0277(6) Uani 1 1 d . . . . .
H6 H 0.9547 0.1142 0.6281 0.033 Uiso 1 1 calc R . . . .
C7 C 0.9191(3) 0.2723(3) 0.7014(2) 0.0277(6) Uani 1 1 d . . . . .
H7 H 0.9603 0.2326 0.7611 0.033 Uiso 1 1 calc R . . . .
C9 C 0.7906(3) 0.8049(3) 0.5668(2) 0.0266(6) Uani 1 1 d . . . . .
H9 H 0.8889 0.8235 0.5750 0.032 Uiso 1 1 calc R . . . .
C13 C 0.7428(3) 0.9619(3) 0.7720(2) 0.0301(7) Uani 1 1 d . . . . .
H13 H 0.8415 0.9792 0.7793 0.036 Uiso 1 1 calc R . . . .
C4 C 0.8059(3) 0.3347(3) 0.4825(2) 0.0278(7) Uani 1 1 d . . . . .
H4 H 0.7756 0.3350 0.4125 0.033 Uiso 1 1 calc R . . . .
C3 C 0.7858(3) 0.4491(3) 0.5326(2) 0.0273(6) Uani 1 1 d . . . . .
H3 H 0.7463 0.5157 0.4908 0.033 Uiso 1 1 calc R . . . .
C11 C 0.5519(3) 0.8174(3) 0.5179(2) 0.0291(7) Uani 1 1 d . . . . .
H11 H 0.4635 0.8469 0.4880 0.035 Uiso 1 1 calc R . . . .
C14 C 0.6389(3) 1.0375(3) 0.7188(2) 0.0292(7) Uani 1 1 d . . . . .
H14 H 0.6555 1.1144 0.6839 0.035 Uiso 1 1 calc R . . . .
C12 C 0.5745(3) 0.7047(3) 0.5756(2) 0.0263(6) Uani 1 1 d . . . . .
H12 H 0.5042 0.6447 0.5909 0.032 Uiso 1 1 calc R . . . .
C17 C 0.6755(4) 0.8566(3) 0.8124(2) 0.0323(7) Uani 1 1 d . . . . .
H17 H 0.7207 0.7902 0.8514 0.039 Uiso 1 1 calc R . . . .
C10 C 0.6849(3) 0.8786(3) 0.5129(2) 0.0291(7) Uani 1 1 d . . . . .
H10 H 0.7003 0.9563 0.4789 0.035 Uiso 1 1 calc R . . . .
C15 C 0.5051(4) 0.9785(3) 0.7264(2) 0.0323(7) Uani 1 1 d . . . . .
H15 H 0.4165 1.0088 0.6974 0.039 Uiso 1 1 calc R . . . .
C16 C 0.5277(4) 0.8666(3) 0.7849(2) 0.0357(8) Uani 1 1 d . . . . .
H16 H 0.4569 0.8086 0.8025 0.043 Uiso 1 1 calc R . . . .
H1 H 0.807(4) 0.613(3) 0.727(3) 0.030(9) Uiso 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 C8 2.015(3) . ?
Fe1 C9 2.038(3) . ?
Fe1 C13 2.028(3) . ?
Fe1 C11 2.040(3) . ?
Fe1 C14 2.031(3) . ?
Fe1 C12 2.036(3) . ?
Fe1 C17 2.033(3) . ?
Fe1 C10 2.032(3) . ?
Fe1 C15 2.044(3) . ?
Fe1 C16 2.049(3) . ?
O1 C1 1.253(4) . ?
N1 C8 1.411(4) . ?
N1 C2 1.348(4) . ?
N1 H1 0.83(4) . ?
C8 C9 1.424(4) . ?
C8 C12 1.425(4) . ?
C2 C1 1.477(4) . ?
C2 C3 1.372(4) . ?
C1 C7 1.425(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(4) . ?
C5 C4 1.367(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(4) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.413(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.409(4) . ?
C13 C17 1.405(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.393(4) . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.416(4) . ?
C11 C10 1.421(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.422(5) . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.423(5) . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.415(5) . ?
C16 H16 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
C8 Fe1 C9 41.13(12) . . ?
C8 Fe1 C13 121.95(12) . . ?
C8 Fe1 C11 68.80(12) . . ?
C8 Fe1 C14 157.71(13) . . ?
C8 Fe1 C12 41.17(12) . . ?
C8 Fe1 C17 107.42(12) . . ?
C8 Fe1 C10 68.59(12) . . ?
C8 Fe1 C15 159.91(13) . . ?
C8 Fe1 C16 123.67(12) . . ?
C9 Fe1 C11 68.92(13) . . ?
C9 Fe1 C15 157.94(13) . . ?
C9 Fe1 C16 159.26(13) . . ?
C13 Fe1 C9 105.95(13) . . ?
C13 Fe1 C11 158.41(13) . . ?
C13 Fe1 C14 40.63(12) . . ?
C13 Fe1 C12 159.02(12) . . ?
C13 Fe1 C17 40.47(13) . . ?
C13 Fe1 C10 121.79(13) . . ?
C13 Fe1 C15 68.52(13) . . ?
C13 Fe1 C16 68.32(14) . . ?
C11 Fe1 C15 107.95(13) . . ?
C11 Fe1 C16 123.71(14) . . ?
C14 Fe1 C9 121.17(12) . . ?
C14 Fe1 C11 122.78(12) . . ?
C14 Fe1 C12 159.35(12) . . ?
C14 Fe1 C17 68.29(12) . . ?
C14 Fe1 C10 106.70(12) . . ?
C14 Fe1 C15 40.85(13) . . ?
C14 Fe1 C16 68.30(12) . . ?
C12 Fe1 C9 69.24(12) . . ?
C12 Fe1 C11 40.66(12) . . ?
C12 Fe1 C15 123.51(13) . . ?
C12 Fe1 C16 108.57(13) . . ?
C17 Fe1 C9 122.06(13) . . ?
C17 Fe1 C11 159.91(14) . . ?
C17 Fe1 C12 123.60(12) . . ?
C17 Fe1 C15 68.44(13) . . ?
C17 Fe1 C16 40.79(15) . . ?
C10 Fe1 C9 40.64(12) . . ?
C10 Fe1 C11 40.86(13) . . ?
C10 Fe1 C12 68.64(12) . . ?
C10 Fe1 C17 157.88(15) . . ?
C10 Fe1 C15 122.77(12) . . ?
C10 Fe1 C16 159.36(14) . . ?
C15 Fe1 C16 40.46(13) . . ?
C8 N1 H1 119(2) . . ?
C2 N1 C8 125.0(2) . . ?
C2 N1 H1 116(2) . . ?
N1 C8 Fe1 125.87(19) . . ?
N1 C8 C9 125.8(3) . . ?
N1 C8 C12 125.5(3) . . ?
C9 C8 Fe1 70.29(17) . . ?
C9 C8 C12 108.7(3) . . ?
C12 C8 Fe1 70.20(16) . . ?
N1 C2 C1 111.0(2) . . ?
N1 C2 C3 121.1(3) . . ?
C3 C2 C1 127.9(3) . . ?
O1 C1 C2 116.7(3) . . ?
O1 C1 C7 120.2(3) . . ?
C7 C1 C2 123.1(3) . . ?
C6 C5 H5 116.8 . . ?
C4 C5 H5 116.8 . . ?
C4 C5 C6 126.4(3) . . ?
C5 C6 H6 115.0 . . ?
C7 C6 C5 130.0(3) . . ?
C7 C6 H6 115.0 . . ?
C1 C7 H7 114.1 . . ?
C6 C7 C1 131.8(3) . . ?
C6 C7 H7 114.1 . . ?
Fe1 C9 H9 127.0 . . ?
C8 C9 Fe1 68.59(16) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 Fe1 69.47(17) . . ?
C10 C9 C8 107.0(3) . . ?
C10 C9 H9 126.5 . . ?
Fe1 C13 H13 126.0 . . ?
C14 C13 Fe1 69.80(17) . . ?
C14 C13 H13 125.8 . . ?
C17 C13 Fe1 69.95(18) . . ?
C17 C13 H13 125.8 . . ?
C17 C13 C14 108.3(3) . . ?
C5 C4 H4 114.9 . . ?
C5 C4 C3 130.2(3) . . ?
C3 C4 H4 114.9 . . ?
C2 C3 C4 130.5(3) . . ?
C2 C3 H3 114.7 . . ?
C4 C3 H3 114.7 . . ?
Fe1 C11 H11 126.7 . . ?
C12 C11 Fe1 69.53(17) . . ?
C12 C11 H11 126.1 . . ?
C12 C11 C10 107.9(3) . . ?
C10 C11 Fe1 69.29(17) . . ?
C10 C11 H11 126.1 . . ?
Fe1 C14 H14 126.0 . . ?
C13 C14 Fe1 69.57(17) . . ?
C13 C14 H14 126.0 . . ?
C13 C14 C15 108.1(3) . . ?
C15 C14 Fe1 70.05(17) . . ?
C15 C14 H14 126.0 . . ?
Fe1 C12 H12 126.9 . . ?
C8 C12 Fe1 68.63(16) . . ?
C8 C12 H12 126.2 . . ?
C11 C12 Fe1 69.80(17) . . ?
C11 C12 C8 107.5(3) . . ?
C11 C12 H12 126.2 . . ?
Fe1 C17 H17 125.9 . . ?
C13 C17 Fe1 69.58(17) . . ?
C13 C17 H17 125.9 . . ?
C13 C17 C16 108.1(3) . . ?
C16 C17 Fe1 70.21(18) . . ?
C16 C17 H17 125.9 . . ?
Fe1 C10 H10 126.3 . . ?
C9 C10 Fe1 69.89(16) . . ?
C9 C10 C11 108.9(3) . . ?
C9 C10 H10 125.5 . . ?
C11 C10 Fe1 69.85(17) . . ?
C11 C10 H10 125.5 . . ?
Fe1 C15 H15 126.3 . . ?
C14 C15 Fe1 69.10(18) . . ?
C14 C15 H15 126.2 . . ?
C16 C15 Fe1 69.97(18) . . ?
C16 C15 C14 107.7(3) . . ?
C16 C15 H15 126.2 . . ?
Fe1 C16 H16 126.9 . . ?
C17 C16 Fe1 69.00(18) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 Fe1 69.57(18) . . ?
C15 C16 C17 107.8(3) . . ?
C15 C16 H16 126.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound8
_database_code_depnum_ccdc_archive 'CCDC 1825488'
_audit_update_record             
;
2018-02-23 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_audit_creation_date             2018-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H63 Bi Fe3 N6, 4(C4 H8 O)'
_chemical_formula_sum            'C76 H95 Bi Fe3 N6 O4'
_chemical_formula_weight         1533.10
_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 0.0033 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'
Bi Bi -4.1077 10.2566 '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      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                   13.4649(19)
_cell_length_b                   14.607(2)
_cell_length_c                   18.529(3)
_cell_angle_alpha                93.978(2)
_cell_angle_beta                 107.059(2)
_cell_angle_gamma                105.219(2)
_cell_volume                     3319.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.341
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0570 before and 0.0415 after correction. The Ratio of minimum to maximum transmission is 0.8437. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           -
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31442
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.810
_diffrn_reflns_theta_min         1.689
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12654
_reflns_number_total             14110
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SMART v5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.346
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         14110
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+2.5840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          
'Disorder in THF molecules in the lattice could not satisfyingly be resolved. Some of the atoms belonging to these molecules were refined isotropically (O4,C73-76) or with restraints (O4, C69-C76). Residual electron density is located near the heavy atom Bi1.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C76
 1.4 with sigma of 0.02
 C69-C70
 1.5 with sigma of 0.005
 C70-C71
 1.5 with sigma of 0.005
 C71-C72
 1.5 with sigma of 0.005
 C74-C75
 1.5 with sigma of 0.01
 C73-O4
 1.4 with sigma of 0.02
 C76-C75
 1.5 with sigma of 0.02
 C73-C75
 3.1 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O4 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(O4) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Rigid body (RIGU) restrains
 C76, C75, C74, C73, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C48(H48), C8(H8)
5.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C64(H64A,H64B), C69(H69A,H69B), C67(H67A,H67B), C72(H72A,
 H72B), C68(H68A,H68B), C63(H63A,H63B), C61(H61A,H61B), C62(H62A,H62B),
 C66(H66A,H66B), C70(H70A,H70B), C71(H71A,H71B), C76(H76A,H76B), C74(H74A,H74B),
  C75(H75A,H75B), C73(H73A,H73B)
5.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C32(H32), C53(H53), C18(H18), C39(H39), C4(H4), C52(H52),
 C46(H46), C59(H59), C60(H60), C5(H5), C26(H26), C33(H33), C35(H35), C6(H6),
 C55(H55), C15(H15), C7(H7), C45(H45), C58(H58), C40(H40), C34(H34), C56(H56),
 C12(H12), C27(H27), C3(H3), C47(H47), C54(H54), C13(H13), C17(H17), C44(H44),
 C14(H14), C19(H19), C57(H57), C43(H43), C36(H36), C16(H16), C37(H37), C38(H38),
  C20(H20)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C49(H49A,H49B,H49C), C29(H29A,H29B,H29C), C10(H10A,H10B,
 H10C), C50(H50A,H50B,H50C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_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
Bi1 Bi 0.07331(2) 0.70157(2) 0.24370(2) 0.01346(5) Uani 1 1 d . . . . .
Fe3 Fe 0.34298(5) 0.59858(5) 0.46589(3) 0.02029(13) Uani 1 1 d . . . . .
Fe2 Fe 0.17032(5) 1.02787(4) 0.43234(3) 0.01760(13) Uani 1 1 d . . . . .
Fe1 Fe -0.11868(5) 0.93146(4) 0.11385(3) 0.01997(13) Uani 1 1 d . . . . .
O1 O 0.5042(3) 0.8297(3) 0.0906(2) 0.0373(8) Uani 1 1 d . . . . .
N3 N 0.1960(3) 0.8571(2) 0.31987(19) 0.0157(7) Uani 1 1 d . . . . .
C25 C 0.5614(4) 0.9932(4) 0.3650(3) 0.0309(11) Uani 1 1 d . . . . .
H25 H 0.6353 1.0305 0.3878 0.037 Uiso 1 1 calc R . . . .
O2 O 0.3515(4) 1.0816(4) 0.1066(3) 0.0764(15) Uani 1 1 d . . . . .
C24 C 0.5332(4) 0.9346(4) 0.2959(3) 0.0337(11) Uani 1 1 d . . . . .
H24 H 0.5908 0.9388 0.2752 0.040 Uiso 1 1 calc R . . . .
N1 N -0.0815(3) 0.7594(2) 0.20733(19) 0.0169(7) Uani 1 1 d . . . . .
N6 N -0.0170(3) 0.5265(2) 0.1811(2) 0.0186(7) Uani 1 1 d . . . . .
C23 C 0.4353(4) 0.8714(4) 0.2525(3) 0.0284(10) Uani 1 1 d . . . . .
C31 C 0.1556(3) 0.8930(3) 0.3747(2) 0.0161(8) Uani 1 1 d . . . . .
N5 N 0.1750(3) 0.5895(2) 0.29658(19) 0.0165(7) Uani 1 1 d . . . . .
N4 N 0.2464(3) 0.7803(3) 0.2078(2) 0.0209(7) Uani 1 1 d . . . . .
N2 N -0.0310(3) 0.6712(2) 0.32468(19) 0.0172(7) Uani 1 1 d . . . . .
C32 C 0.0556(3) 0.9162(3) 0.3535(3) 0.0216(9) Uani 1 1 d . . . . .
H32 H 0.0155 0.9217 0.3033 0.026 Uiso 1 1 calc R . . . .
C53 C 0.4590(3) 0.6766(3) 0.4256(2) 0.0218(9) Uani 1 1 d . . . . .
H53 H 0.5341 0.6811 0.4431 0.026 Uiso 1 1 calc R . . . .
C30 C 0.1540(4) 0.7032(5) 0.0766(3) 0.0525(18) Uani 1 1 d . . . . .
H30A H 0.1026 0.6553 0.0931 0.079 Uiso 1 1 calc GR . . . .
H30B H 0.1632 0.6741 0.0307 0.079 Uiso 1 1 calc GR . . . .
H30C H 0.1258 0.7578 0.0652 0.079 Uiso 1 1 calc GR . . . .
C18 C -0.2359(4) 0.9805(3) 0.1389(3) 0.0305(11) Uani 1 1 d . . . . .
H18 H -0.3066 0.9425 0.1358 0.037 Uiso 1 1 calc R . . . .
C39 C 0.2810(4) 1.1385(3) 0.4093(3) 0.0320(11) Uani 1 1 d . . . . .
H39 H 0.3220 1.1330 0.3762 0.038 Uiso 1 1 calc R . . . .
C4 C -0.3031(3) 0.6578(3) 0.3437(3) 0.0228(9) Uani 1 1 d . . . . .
H4 H -0.3344 0.6238 0.3775 0.027 Uiso 1 1 calc R . . . .
C52 C 0.3777(3) 0.6088(3) 0.3651(2) 0.0192(8) Uani 1 1 d . . . . .
H52 H 0.3887 0.5589 0.3356 0.023 Uiso 1 1 calc R . . . .
C46 C 0.1914(4) 0.3405(3) 0.2570(3) 0.0325(11) Uani 1 1 d . . . . .
H46 H 0.2273 0.3058 0.2920 0.039 Uiso 1 1 calc R . . . .
C59 C 0.3778(4) 0.5997(4) 0.5813(3) 0.0371(12) Uani 1 1 d . . . . .
H59 H 0.4199 0.6533 0.6201 0.045 Uiso 1 1 calc R . . . .
C28 C 0.2614(4) 0.7372(4) 0.1390(3) 0.0256(10) Uani 1 1 d . . . . .
C60 C 0.2645(5) 0.5743(5) 0.5445(3) 0.0467(16) Uani 1 1 d . . . . .
H60 H 0.2171 0.6082 0.5541 0.056 Uiso 1 1 calc R . . . .
C5 C -0.3667(3) 0.7077(3) 0.2994(3) 0.0254(9) Uani 1 1 d . . . . .
H5 H -0.4327 0.7079 0.3083 0.030 Uiso 1 1 calc R . . . .
C26 C 0.4898(4) 1.0011(3) 0.4026(3) 0.0270(10) Uani 1 1 d . . . . .
H26 H 0.5207 1.0461 0.4486 0.032 Uiso 1 1 calc R . . . .
C33 C 0.0260(4) 0.9296(3) 0.4199(3) 0.0250(10) Uani 1 1 d . . . . .
H33 H -0.0382 0.9439 0.4216 0.030 Uiso 1 1 calc R . . . .
C65 C 0.4368(6) 1.1252(7) 0.1732(4) 0.075(2) Uani 1 1 d . . . . .
H65A H 0.4824 1.1863 0.1652 0.090 Uiso 1 1 calc R . . . .
H65B H 0.4829 1.0826 0.1889 0.090 Uiso 1 1 calc R . . . .
C49 C -0.2127(4) 0.5057(4) 0.1500(3) 0.0299(10) Uani 1 1 d . . . . .
H49A H -0.2076 0.4761 0.1964 0.045 Uiso 1 1 calc GR . . . .
H49B H -0.2839 0.4744 0.1115 0.045 Uiso 1 1 calc GR . . . .
H49C H -0.2040 0.5742 0.1624 0.045 Uiso 1 1 calc GR . . . .
C35 C 0.1893(3) 0.8968(3) 0.4558(2) 0.0204(9) Uani 1 1 d . . . . .
H35 H 0.2547 0.8869 0.4863 0.025 Uiso 1 1 calc R . . . .
C6 C -0.3408(4) 0.7570(3) 0.2435(3) 0.0263(10) Uani 1 1 d . . . . .
H6 H -0.3919 0.7879 0.2179 0.032 Uiso 1 1 calc R . . . .
C29 C 0.3102(5) 0.6545(4) 0.1563(3) 0.0400(13) Uani 1 1 d . . . . .
H29A H 0.3803 0.6785 0.1973 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.3211 0.6276 0.1102 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.2606 0.6044 0.1723 0.060 Uiso 1 1 calc GR . . . .
C55 C 0.2964(3) 0.7057(3) 0.4139(2) 0.0187(8) Uani 1 1 d . . . . .
H55 H 0.2433 0.7324 0.4231 0.022 Uiso 1 1 calc R . . . .
C15 C -0.1805(4) 0.7870(3) 0.0720(3) 0.0236(9) Uani 1 1 d . . . . .
H15 H -0.2527 0.7480 0.0635 0.028 Uiso 1 1 calc R . . . .
C7 C -0.2508(3) 0.7681(3) 0.2191(3) 0.0209(9) Uani 1 1 d . . . . .
H7 H -0.2537 0.8030 0.1775 0.025 Uiso 1 1 calc R . . . .
C45 C 0.1459(4) 0.2945(3) 0.1819(3) 0.0357(12) Uani 1 1 d . . . . .
H45 H 0.1597 0.2358 0.1699 0.043 Uiso 1 1 calc R . . . .
C58 C 0.4176(4) 0.5315(4) 0.5505(3) 0.0298(10) Uani 1 1 d . . . . .
H58 H 0.4913 0.5314 0.5649 0.036 Uiso 1 1 calc R . . . .
C48 C -0.1230(3) 0.4935(3) 0.1186(2) 0.0224(9) Uani 1 1 d . . . . .
H48 H -0.1384 0.4234 0.1011 0.027 Uiso 1 1 calc R . . . .
C40 C 0.3125(4) 1.1334(3) 0.4879(3) 0.0305(11) Uani 1 1 d . . . . .
H40 H 0.3785 1.1236 0.5173 0.037 Uiso 1 1 calc R . . . .
C11 C -0.0907(3) 0.8035(3) 0.1414(2) 0.0172(8) Uani 1 1 d . . . . .
C22 C 0.3275(3) 0.8429(3) 0.2595(2) 0.0174(8) Uani 1 1 d . . . . .
C21 C 0.3023(3) 0.8858(3) 0.3248(2) 0.0165(8) Uani 1 1 d . . . . .
C34 C 0.1083(4) 0.9182(3) 0.4831(3) 0.0240(9) Uani 1 1 d . . . . .
H34 H 0.1094 0.9238 0.5347 0.029 Uiso 1 1 calc R . . . .
O3 O 0.1440(7) 0.7356(5) 0.7584(5) 0.115(2) Uani 1 1 d . . . . .
C10 C -0.0497(4) 0.5110(3) 0.3681(3) 0.0260(10) Uani 1 1 d . . . . .
H10A H -0.1268 0.4992 0.3626 0.039 Uiso 1 1 calc GR . . . .
H10B H -0.0164 0.4787 0.4091 0.039 Uiso 1 1 calc GR . . . .
H10C H -0.0428 0.4857 0.3200 0.039 Uiso 1 1 calc GR . . . .
C51 C 0.2760(3) 0.6278(3) 0.3555(2) 0.0179(8) Uani 1 1 d . . . . .
C56 C 0.2335(4) 0.4899(5) 0.4910(3) 0.0420(14) Uani 1 1 d . . . . .
H56 H 0.1617 0.4569 0.4585 0.050 Uiso 1 1 calc R . . . .
C12 C 0.0016(4) 0.8663(3) 0.1297(3) 0.0235(9) Uani 1 1 d . . . . .
H12 H 0.0725 0.8900 0.1660 0.028 Uiso 1 1 calc R . . . .
C27 C 0.3795(3) 0.9543(3) 0.3848(3) 0.0225(9) Uani 1 1 d . . . . .
H27 H 0.3500 0.9733 0.4220 0.027 Uiso 1 1 calc R . . . .
C3 C -0.2031(3) 0.6494(3) 0.3468(2) 0.0204(9) Uani 1 1 d . . . . .
H3 H -0.1779 0.6106 0.3829 0.024 Uiso 1 1 calc R . . . .
C47 C 0.1924(3) 0.4296(3) 0.2886(3) 0.0237(9) Uani 1 1 d . . . . .
H47 H 0.2332 0.4468 0.3415 0.028 Uiso 1 1 calc R . . . .
C54 C 0.4090(4) 0.7368(3) 0.4558(3) 0.0236(9) Uani 1 1 d . . . . .
H54 H 0.4447 0.7889 0.4969 0.028 Uiso 1 1 calc R . . . .
C50 C -0.1215(4) 0.5448(3) 0.0509(3) 0.0299(10) Uani 1 1 d . . . . .
H50A H -0.1075 0.6137 0.0665 0.045 Uiso 1 1 calc GR . . . .
H50B H -0.1921 0.5192 0.0104 0.045 Uiso 1 1 calc GR . . . .
H50C H -0.0641 0.5347 0.0317 0.045 Uiso 1 1 calc GR . . . .
C13 C -0.0308(4) 0.8873(4) 0.0542(3) 0.0302(11) Uani 1 1 d . . . . .
H13 H 0.0150 0.9273 0.0312 0.036 Uiso 1 1 calc R . . . .
C17 C -0.2071(5) 1.0239(4) 0.0800(3) 0.0361(12) Uani 1 1 d . . . . .
H17 H -0.2548 1.0203 0.0299 0.043 Uiso 1 1 calc R . . . .
C2 C -0.1283(3) 0.6867(3) 0.3071(2) 0.0177(8) Uani 1 1 d . . . . .
C9 C 0.0164(4) 0.6649(3) 0.4669(3) 0.0259(10) Uani 1 1 d . . . . .
H9A H 0.0524 0.7342 0.4744 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.0588 0.6361 0.5063 0.039 Uiso 1 1 calc GR . . . .
H9C H -0.0567 0.6541 0.4708 0.039 Uiso 1 1 calc GR . . . .
C1 C -0.1562(3) 0.7387(3) 0.2426(2) 0.0160(8) Uani 1 1 d . . . . .
C44 C 0.0819(4) 0.3280(3) 0.1234(3) 0.0299(10) Uani 1 1 d . . . . .
H44 H 0.0641 0.2933 0.0737 0.036 Uiso 1 1 calc R . . . .
C14 C -0.1434(4) 0.8382(3) 0.0188(3) 0.0271(10) Uani 1 1 d . . . . .
H14 H -0.1861 0.8398 -0.0317 0.033 Uiso 1 1 calc R . . . .
C41 C 0.1453(3) 0.4998(3) 0.2586(2) 0.0179(8) Uani 1 1 d . . . . .
C19 C -0.1415(4) 1.0031(3) 0.2038(3) 0.0268(10) Uani 1 1 d . . . . .
H19 H -0.1379 0.9832 0.2520 0.032 Uiso 1 1 calc R . . . .
C8 C 0.0080(3) 0.6189(3) 0.3878(2) 0.0203(9) Uani 1 1 d . . . . .
H8 H 0.0849 0.6249 0.3910 0.024 Uiso 1 1 calc R . . . .
C64 C 0.4623(5) 0.8926(4) 0.0438(3) 0.0411(13) Uani 1 1 d . . . . .
H64A H 0.5213 0.9386 0.0317 0.049 Uiso 1 1 calc R . . . .
H64B H 0.4270 0.9292 0.0700 0.049 Uiso 1 1 calc R . . . .
C57 C 0.3284(4) 0.4631(4) 0.4943(3) 0.0354(12) Uani 1 1 d . . . . .
H57 H 0.3317 0.4092 0.4643 0.042 Uiso 1 1 calc R . . . .
C69 C 0.0832(6) 0.7584(6) 0.6816(5) 0.096(4) Uani 1 1 d D . . . .
H69A H 0.0341 0.6988 0.6468 0.115 Uiso 1 1 calc R . . . .
H69B H 0.0397 0.8015 0.6886 0.115 Uiso 1 1 calc R . . . .
C67 C 0.2711(5) 1.0723(4) 0.2044(4) 0.0514(15) Uani 1 1 d . . . . .
H67A H 0.2584 1.0274 0.2406 0.062 Uiso 1 1 calc R . . . .
H67B H 0.2144 1.1056 0.1936 0.062 Uiso 1 1 calc R . . . .
C43 C 0.0405(4) 0.4037(3) 0.1263(3) 0.0226(9) Uani 1 1 d . . . . .
H43 H -0.0042 0.4103 0.0779 0.027 Uiso 1 1 calc R . . . .
C36 C 0.2291(4) 1.1453(3) 0.5152(3) 0.0310(11) Uani 1 1 d . . . . .
H36 H 0.2292 1.1448 0.5664 0.037 Uiso 1 1 calc R . . . .
C72 C 0.2504(6) 0.7341(7) 0.7501(6) 0.087(3) Uani 1 1 d D . . . .
H72A H 0.3079 0.7531 0.8007 0.104 Uiso 1 1 calc R . . . .
H72B H 0.2458 0.6685 0.7289 0.104 Uiso 1 1 calc R . . . .
C16 C -0.0947(5) 1.0741(4) 0.1077(3) 0.0382(12) Uani 1 1 d . . . . .
H16 H -0.0539 1.1105 0.0798 0.046 Uiso 1 1 calc R . . . .
C37 C 0.1459(4) 1.1582(3) 0.4544(3) 0.0315(11) Uani 1 1 d . . . . .
H37 H 0.0801 1.1685 0.4571 0.038 Uiso 1 1 calc R . . . .
C68 C 0.2739(6) 1.0214(5) 0.1323(4) 0.0574(17) Uani 1 1 d . . . . .
H68A H 0.2928 0.9613 0.1421 0.069 Uiso 1 1 calc R . . . .
H68B H 0.2013 1.0044 0.0927 0.069 Uiso 1 1 calc R . . . .
C42 C 0.0503(3) 0.4750(3) 0.1870(2) 0.0184(8) Uani 1 1 d . . . . .
C38 C 0.1775(4) 1.1532(3) 0.3885(3) 0.0350(12) Uani 1 1 d . . . . .
H38 H 0.1362 1.1587 0.3387 0.042 Uiso 1 1 calc R . . . .
C63 C 0.3803(6) 0.8293(5) -0.0282(4) 0.0602(18) Uani 1 1 d . . . . .
H63A H 0.3052 0.8226 -0.0283 0.072 Uiso 1 1 calc R . . . .
H63B H 0.3898 0.8563 -0.0741 0.072 Uiso 1 1 calc R . . . .
C61 C 0.5061(5) 0.7548(4) 0.0394(3) 0.0458(14) Uani 1 1 d . . . . .
H61A H 0.5084 0.6970 0.0639 0.055 Uiso 1 1 calc R . . . .
H61B H 0.5704 0.7748 0.0221 0.055 Uiso 1 1 calc R . . . .
C62 C 0.4032(5) 0.7350(4) -0.0264(4) 0.0480(14) Uani 1 1 d . . . . .
H62A H 0.4132 0.7129 -0.0748 0.058 Uiso 1 1 calc R . . . .
H62B H 0.3433 0.6856 -0.0179 0.058 Uiso 1 1 calc R . . . .
C20 C -0.0538(4) 1.0603(3) 0.1849(3) 0.0335(11) Uani 1 1 d . . . . .
H20 H 0.0195 1.0851 0.2176 0.040 Uiso 1 1 calc R . . . .
C66 C 0.3861(9) 1.1444(6) 0.2353(4) 0.099(4) Uani 1 1 d . . . . .
H66A H 0.4278 1.1320 0.2854 0.118 Uiso 1 1 calc R . . . .
H66B H 0.3830 1.2114 0.2408 0.118 Uiso 1 1 calc R . . . .
C70 C 0.1696(9) 0.8063(7) 0.6513(5) 0.116(5) Uani 1 1 d D . . . .
H70A H 0.1714 0.8743 0.6499 0.140 Uiso 1 1 calc R . . . .
H70B H 0.1530 0.7750 0.5982 0.140 Uiso 1 1 calc R . . . .
C71 C 0.2774(9) 0.8020(9) 0.6983(6) 0.158(6) Uani 1 1 d D . . . .
H71A H 0.3238 0.8660 0.7274 0.190 Uiso 1 1 calc R . . . .
H71B H 0.3152 0.7777 0.6662 0.190 Uiso 1 1 calc R . . . .
O4 O -0.3864(14) 0.6292(12) -0.1148(10) 0.263(5) Uani 1 1 d D U . . .
C76 C -0.4156(16) 0.5605(14) -0.0676(11) 0.212(6) Uani 1 1 d D U . . .
H76A H -0.4296 0.5895 -0.0231 0.255 Uiso 1 1 calc R . . . .
H76B H -0.3607 0.5261 -0.0502 0.255 Uiso 1 1 calc R . . . .
C74 C -0.5323(15) 0.5618(14) -0.1892(10) 0.195(6) Uani 1 1 d D U . . .
H74A H -0.5945 0.5290 -0.2356 0.234 Uiso 1 1 calc R . . . .
H74B H -0.5372 0.6255 -0.1715 0.234 Uiso 1 1 calc R . . . .
C75 C -0.5159(16) 0.4990(13) -0.1253(10) 0.214(6) Uani 1 1 d D U . . .
H75A H -0.5777 0.4854 -0.1051 0.257 Uiso 1 1 calc R . . . .
H75B H -0.5066 0.4376 -0.1438 0.257 Uiso 1 1 calc R . . . .
C73 C -0.4287(16) 0.5653(14) -0.1973(10) 0.209(6) Uani 1 1 d D U . . .
H73A H -0.4116 0.6001 -0.2383 0.251 Uiso 1 1 calc R . . . .
H73B H -0.4124 0.5030 -0.1984 0.251 Uiso 1 1 calc R . . . .
H28 H 0.308(4) 0.784(3) 0.124(3) 0.021(12) Uiso 1 1 d . . . . .
H23 H 0.442(5) 0.843(4) 0.212(3) 0.042(16) Uiso 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
Bi1 N3 2.470(3) . ?
Bi1 N1 2.386(3) . ?
Bi1 N6 2.548(3) . ?
Bi1 N5 2.476(3) . ?
Bi1 N4 2.608(3) . ?
Bi1 N2 2.328(3) . ?
Fe3 C53 2.040(4) . ?
Fe3 C52 2.060(4) . ?
Fe3 C59 2.049(5) . ?
Fe3 C60 2.035(5) . ?
Fe3 C55 2.035(4) . ?
Fe3 C58 2.057(4) . ?
Fe3 C51 2.102(4) . ?
Fe3 C56 2.046(5) . ?
Fe3 C54 2.028(4) . ?
Fe3 C57 2.057(5) . ?
Fe2 C31 2.107(4) . ?
Fe2 C32 2.050(4) . ?
Fe2 C39 2.054(5) . ?
Fe2 C33 2.028(4) . ?
Fe2 C35 2.055(4) . ?
Fe2 C40 2.043(5) . ?
Fe2 C34 2.028(4) . ?
Fe2 C36 2.034(5) . ?
Fe2 C37 2.050(4) . ?
Fe2 C38 2.044(5) . ?
Fe1 C18 2.049(5) . ?
Fe1 C15 2.054(4) . ?
Fe1 C11 2.070(4) . ?
Fe1 C12 2.046(4) . ?
Fe1 C13 2.027(5) . ?
Fe1 C17 2.039(5) . ?
Fe1 C14 2.037(5) . ?
Fe1 C19 2.049(5) . ?
Fe1 C16 2.040(5) . ?
Fe1 C20 2.038(5) . ?
O1 C64 1.418(6) . ?
O1 C61 1.408(7) . ?
N3 C31 1.415(5) . ?
N3 C21 1.355(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(7) . ?
C25 C26 1.368(6) . ?
O2 C65 1.387(8) . ?
O2 C68 1.401(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.368(7) . ?
N1 C11 1.409(5) . ?
N1 C1 1.336(5) . ?
N6 C48 1.484(5) . ?
N6 C42 1.308(5) . ?
C23 C22 1.449(6) . ?
C23 H23 0.88(6) . ?
C31 C32 1.425(6) . ?
C31 C35 1.428(6) . ?
N5 C51 1.414(5) . ?
N5 C41 1.342(5) . ?
N4 C28 1.473(5) . ?
N4 C22 1.298(5) . ?
N2 C2 1.338(5) . ?
N2 C8 1.483(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.415(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.412(6) . ?
C53 C54 1.414(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C28 1.495(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.401(7) . ?
C18 C19 1.414(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.405(7) . ?
C39 C38 1.410(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(6) . ?
C4 C3 1.369(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.430(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.383(8) . ?
C46 C47 1.385(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.410(8) . ?
C59 C58 1.408(7) . ?
C28 C29 1.530(7) . ?
C28 H28 0.92(5) . ?
C60 H60 0.9500 . ?
C60 C56 1.413(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.410(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.544(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C48 1.529(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.422(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C51 1.426(6) . ?
C55 C54 1.417(6) . ?
C15 H15 0.9500 . ?
C15 C11 1.437(6) . ?
C15 C14 1.405(7) . ?
C7 H7 0.9500 . ?
C7 C1 1.408(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.380(7) . ?
C58 H58 0.9500 . ?
C58 C57 1.421(7) . ?
C48 H48 1.0000 . ?
C48 C50 1.508(7) . ?
C40 H40 0.9500 . ?
C40 C36 1.404(7) . ?
C11 C12 1.421(6) . ?
C22 C21 1.489(6) . ?
C21 C27 1.393(6) . ?
C34 H34 0.9500 . ?
O3 C69 1.527(11) . ?
O3 C72 1.491(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C8 1.528(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.417(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.419(6) . ?
C27 H27 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.434(6) . ?
C47 H47 0.9500 . ?
C47 C41 1.407(6) . ?
C54 H54 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.423(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.414(8) . ?
C2 C1 1.469(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.530(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.368(6) . ?
C14 H14 0.9500 . ?
C41 C42 1.490(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.409(7) . ?
C8 H8 1.0000 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.510(9) . ?
C57 H57 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.474(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.498(9) . ?
C67 C66 1.542(11) . ?
C43 H43 0.9500 . ?
C43 C42 1.430(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.478(5) . ?
C16 H16 0.9500 . ?
C16 C20 1.423(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.410(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C38 H38 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.489(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.497(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C20 H20 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.477(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
O4 C76 1.429(14) . ?
O4 C73 1.596(15) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.469(15) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.547(9) . ?
C74 C73 1.44(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Bi1 N6 166.70(11) . . ?
N3 Bi1 N5 101.50(11) . . ?
N3 Bi1 N4 62.40(11) . . ?
N1 Bi1 N3 93.72(11) . . ?
N1 Bi1 N6 99.22(11) . . ?
N1 Bi1 N5 155.21(11) . . ?
N1 Bi1 N4 120.71(11) . . ?
N6 Bi1 N4 112.49(11) . . ?
N5 Bi1 N6 65.28(11) . . ?
N5 Bi1 N4 83.88(11) . . ?
N2 Bi1 N3 95.18(11) . . ?
N2 Bi1 N1 67.35(12) . . ?
N2 Bi1 N6 87.04(11) . . ?
N2 Bi1 N5 91.67(11) . . ?
N2 Bi1 N4 155.46(12) . . ?
C53 Fe3 C52 40.27(17) . . ?
C53 Fe3 C59 119.2(2) . . ?
C53 Fe3 C58 107.89(18) . . ?
C53 Fe3 C51 67.77(16) . . ?
C53 Fe3 C56 164.5(2) . . ?
C53 Fe3 C57 126.8(2) . . ?
C52 Fe3 C51 40.18(15) . . ?
C59 Fe3 C52 155.81(19) . . ?
C59 Fe3 C58 40.1(2) . . ?
C59 Fe3 C51 160.24(19) . . ?
C59 Fe3 C57 67.8(2) . . ?
C60 Fe3 C53 153.4(2) . . ?
C60 Fe3 C52 163.6(2) . . ?
C60 Fe3 C59 40.4(2) . . ?
C60 Fe3 C58 67.7(2) . . ?
C60 Fe3 C51 125.52(19) . . ?
C60 Fe3 C56 40.5(3) . . ?
C60 Fe3 C57 68.0(2) . . ?
C55 Fe3 C53 68.35(17) . . ?
C55 Fe3 C52 67.92(16) . . ?
C55 Fe3 C59 122.3(2) . . ?
C55 Fe3 C60 105.9(2) . . ?
C55 Fe3 C58 159.10(19) . . ?
C55 Fe3 C51 40.27(16) . . ?
C55 Fe3 C56 121.1(2) . . ?
C55 Fe3 C57 157.72(19) . . ?
C58 Fe3 C52 123.39(18) . . ?
C58 Fe3 C51 159.19(19) . . ?
C56 Fe3 C52 128.5(2) . . ?
C56 Fe3 C59 67.9(2) . . ?
C56 Fe3 C58 67.8(2) . . ?
C56 Fe3 C51 110.55(19) . . ?
C56 Fe3 C57 40.4(2) . . ?
C54 Fe3 C53 40.68(18) . . ?
C54 Fe3 C52 68.03(18) . . ?
C54 Fe3 C59 104.5(2) . . ?
C54 Fe3 C60 117.9(2) . . ?
C54 Fe3 C55 40.81(17) . . ?
C54 Fe3 C58 122.94(19) . . ?
C54 Fe3 C51 67.99(17) . . ?
C54 Fe3 C56 154.4(2) . . ?
C54 Fe3 C57 161.29(19) . . ?
C57 Fe3 C52 111.6(2) . . ?
C57 Fe3 C58 40.4(2) . . ?
C57 Fe3 C51 124.73(19) . . ?
C32 Fe2 C31 40.05(15) . . ?
C32 Fe2 C39 125.8(2) . . ?
C32 Fe2 C35 67.86(17) . . ?
C39 Fe2 C31 112.63(17) . . ?
C39 Fe2 C35 126.64(19) . . ?
C33 Fe2 C31 67.72(16) . . ?
C33 Fe2 C32 40.60(17) . . ?
C33 Fe2 C39 159.0(2) . . ?
C33 Fe2 C35 68.22(18) . . ?
C33 Fe2 C40 157.1(2) . . ?
C33 Fe2 C36 120.15(19) . . ?
C33 Fe2 C37 104.73(18) . . ?
C33 Fe2 C38 121.5(2) . . ?
C35 Fe2 C31 40.11(16) . . ?
C40 Fe2 C31 126.01(18) . . ?
C40 Fe2 C32 161.43(19) . . ?
C40 Fe2 C39 40.1(2) . . ?
C40 Fe2 C35 109.28(19) . . ?
C40 Fe2 C37 67.7(2) . . ?
C40 Fe2 C38 67.5(2) . . ?
C34 Fe2 C31 67.92(16) . . ?
C34 Fe2 C32 68.32(19) . . ?
C34 Fe2 C39 160.3(2) . . ?
C34 Fe2 C33 40.69(19) . . ?
C34 Fe2 C35 40.76(16) . . ?
C34 Fe2 C40 122.4(2) . . ?
C34 Fe2 C36 104.62(19) . . ?
C34 Fe2 C37 118.73(19) . . ?
C34 Fe2 C38 155.4(2) . . ?
C36 Fe2 C31 159.13(19) . . ?
C36 Fe2 C32 157.30(19) . . ?
C36 Fe2 C39 67.5(2) . . ?
C36 Fe2 C35 121.70(19) . . ?
C36 Fe2 C40 40.30(19) . . ?
C36 Fe2 C37 40.1(2) . . ?
C36 Fe2 C38 67.4(2) . . ?
C37 Fe2 C31 160.72(19) . . ?
C37 Fe2 C32 122.86(19) . . ?
C37 Fe2 C39 67.73(19) . . ?
C37 Fe2 C35 155.56(19) . . ?
C38 Fe2 C31 127.24(19) . . ?
C38 Fe2 C32 109.5(2) . . ?
C38 Fe2 C39 40.3(2) . . ?
C38 Fe2 C35 163.1(2) . . ?
C38 Fe2 C37 40.3(2) . . ?
C18 Fe1 C15 109.7(2) . . ?
C18 Fe1 C11 123.20(18) . . ?
C15 Fe1 C11 40.78(16) . . ?
C12 Fe1 C18 157.41(19) . . ?
C12 Fe1 C15 68.28(18) . . ?
C12 Fe1 C11 40.39(16) . . ?
C12 Fe1 C19 121.74(18) . . ?
C13 Fe1 C18 161.2(2) . . ?
C13 Fe1 C15 68.12(19) . . ?
C13 Fe1 C11 68.21(17) . . ?
C13 Fe1 C12 40.76(18) . . ?
C13 Fe1 C17 123.8(2) . . ?
C13 Fe1 C14 41.0(2) . . ?
C13 Fe1 C19 155.6(2) . . ?
C13 Fe1 C16 105.9(2) . . ?
C13 Fe1 C20 119.6(2) . . ?
C17 Fe1 C18 40.1(2) . . ?
C17 Fe1 C15 121.4(2) . . ?
C17 Fe1 C11 157.2(2) . . ?
C17 Fe1 C12 160.7(2) . . ?
C17 Fe1 C19 67.72(19) . . ?
C17 Fe1 C16 40.6(2) . . ?
C14 Fe1 C18 125.2(2) . . ?
C14 Fe1 C15 40.16(18) . . ?
C14 Fe1 C11 68.33(17) . . ?
C14 Fe1 C12 68.72(18) . . ?
C14 Fe1 C17 107.01(19) . . ?
C14 Fe1 C19 162.8(2) . . ?
C14 Fe1 C16 119.5(2) . . ?
C14 Fe1 C20 154.9(2) . . ?
C19 Fe1 C18 40.35(19) . . ?
C19 Fe1 C15 127.30(19) . . ?
C19 Fe1 C11 109.78(17) . . ?
C16 Fe1 C18 67.8(2) . . ?
C16 Fe1 C15 155.2(2) . . ?
C16 Fe1 C11 161.5(2) . . ?
C16 Fe1 C12 123.9(2) . . ?
C16 Fe1 C19 67.9(2) . . ?
C20 Fe1 C18 68.1(2) . . ?
C20 Fe1 C15 163.3(2) . . ?
C20 Fe1 C11 125.42(19) . . ?
C20 Fe1 C12 107.1(2) . . ?
C20 Fe1 C17 68.4(2) . . ?
C20 Fe1 C19 40.31(19) . . ?
C20 Fe1 C16 40.9(2) . . ?
C61 O1 C64 105.1(4) . . ?
C31 N3 Bi1 112.6(2) . . ?
C21 N3 Bi1 120.8(3) . . ?
C21 N3 C31 123.2(3) . . ?
C24 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C26 C25 C24 124.3(4) . . ?
C65 O2 C68 103.7(6) . . ?
C25 C24 H24 115.0 . . ?
C23 C24 C25 130.0(5) . . ?
C23 C24 H24 115.0 . . ?
C11 N1 Bi1 113.4(2) . . ?
C1 N1 Bi1 120.3(3) . . ?
C1 N1 C11 125.8(3) . . ?
C48 N6 Bi1 123.0(3) . . ?
C42 N6 Bi1 114.2(3) . . ?
C42 N6 C48 118.6(3) . . ?
C24 C23 C22 134.6(4) . . ?
C24 C23 H23 110(4) . . ?
C22 C23 H23 116(4) . . ?
N3 C31 Fe2 137.4(3) . . ?
N3 C31 C32 122.1(4) . . ?
N3 C31 C35 130.0(4) . . ?
C32 C31 Fe2 67.8(2) . . ?
C32 C31 C35 106.9(4) . . ?
C35 C31 Fe2 68.0(2) . . ?
C51 N5 Bi1 118.2(2) . . ?
C41 N5 Bi1 119.0(3) . . ?
C41 N5 C51 121.2(3) . . ?
C28 N4 Bi1 119.7(3) . . ?
C22 N4 Bi1 118.1(3) . . ?
C22 N4 C28 120.5(4) . . ?
C2 N2 Bi1 120.7(3) . . ?
C2 N2 C8 122.6(3) . . ?
C8 N2 Bi1 115.8(2) . . ?
Fe2 C32 H32 124.9 . . ?
C31 C32 Fe2 72.1(2) . . ?
C31 C32 H32 125.7 . . ?
C33 C32 Fe2 68.9(2) . . ?
C33 C32 C31 108.5(4) . . ?
C33 C32 H32 125.7 . . ?
Fe3 C53 H53 125.8 . . ?
C52 C53 Fe3 70.6(2) . . ?
C52 C53 H53 126.0 . . ?
C52 C53 C54 108.0(4) . . ?
C54 C53 Fe3 69.2(2) . . ?
C54 C53 H53 126.0 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
Fe1 C18 H18 126.2 . . ?
C17 C18 Fe1 69.6(3) . . ?
C17 C18 H18 126.0 . . ?
C17 C18 C19 108.1(5) . . ?
C19 C18 Fe1 69.8(3) . . ?
C19 C18 H18 126.0 . . ?
Fe2 C39 H39 126.3 . . ?
C40 C39 Fe2 69.5(3) . . ?
C40 C39 H39 126.2 . . ?
C40 C39 C38 107.6(4) . . ?
C38 C39 Fe2 69.5(3) . . ?
C38 C39 H39 126.2 . . ?
C5 C4 H4 114.6 . . ?
C3 C4 H4 114.6 . . ?
C3 C4 C5 130.8(4) . . ?
Fe3 C52 H52 125.3 . . ?
C53 C52 Fe3 69.1(2) . . ?
C53 C52 H52 125.6 . . ?
C53 C52 C51 108.7(4) . . ?
C51 C52 Fe3 71.5(2) . . ?
C51 C52 H52 125.6 . . ?
C45 C46 H46 115.2 . . ?
C45 C46 C47 129.6(5) . . ?
C47 C46 H46 115.2 . . ?
Fe3 C59 H59 126.0 . . ?
C60 C59 Fe3 69.3(3) . . ?
C60 C59 H59 126.0 . . ?
C58 C59 Fe3 70.3(3) . . ?
C58 C59 H59 126.0 . . ?
C58 C59 C60 108.1(5) . . ?
N4 C28 C30 109.0(4) . . ?
N4 C28 C29 110.6(4) . . ?
N4 C28 H28 108(3) . . ?
C30 C28 C29 111.0(5) . . ?
C30 C28 H28 108(3) . . ?
C29 C28 H28 109(3) . . ?
Fe3 C60 H60 125.3 . . ?
C59 C60 Fe3 70.3(3) . . ?
C59 C60 H60 125.9 . . ?
C59 C60 C56 108.3(5) . . ?
C56 C60 Fe3 70.1(3) . . ?
C56 C60 H60 125.9 . . ?
C4 C5 H5 117.7 . . ?
C6 C5 C4 124.6(4) . . ?
C6 C5 H5 117.7 . . ?
C25 C26 H26 114.6 . . ?
C25 C26 C27 130.8(4) . . ?
C27 C26 H26 114.6 . . ?
Fe2 C33 H33 125.5 . . ?
C32 C33 Fe2 70.5(2) . . ?
C32 C33 H33 125.8 . . ?
C34 C33 Fe2 69.6(2) . . ?
C34 C33 C32 108.3(4) . . ?
C34 C33 H33 125.8 . . ?
O2 C65 H65A 110.3 . . ?
O2 C65 H65B 110.3 . . ?
O2 C65 C66 107.1(6) . . ?
H65A C65 H65B 108.5 . . ?
C66 C65 H65A 110.3 . . ?
C66 C65 H65B 110.3 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
Fe2 C35 H35 125.3 . . ?
C31 C35 Fe2 71.9(2) . . ?
C31 C35 H35 125.8 . . ?
C34 C35 Fe2 68.6(2) . . ?
C34 C35 C31 108.3(4) . . ?
C34 C35 H35 125.8 . . ?
C5 C6 H6 115.3 . . ?
C5 C6 C7 129.4(4) . . ?
C7 C6 H6 115.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Fe3 C55 H55 124.3 . . ?
C51 C55 Fe3 72.4(2) . . ?
C51 C55 H55 125.6 . . ?
C54 C55 Fe3 69.3(2) . . ?
C54 C55 H55 125.6 . . ?
C54 C55 C51 108.7(4) . . ?
Fe1 C15 H15 126.3 . . ?
C11 C15 Fe1 70.2(2) . . ?
C11 C15 H15 125.7 . . ?
C14 C15 Fe1 69.3(3) . . ?
C14 C15 H15 125.7 . . ?
C14 C15 C11 108.5(4) . . ?
C6 C7 H7 113.1 . . ?
C6 C7 C1 133.9(4) . . ?
C1 C7 H7 113.1 . . ?
C46 C45 H45 117.7 . . ?
C44 C45 C46 124.6(4) . . ?
C44 C45 H45 117.7 . . ?
Fe3 C58 H58 126.2 . . ?
C59 C58 Fe3 69.6(3) . . ?
C59 C58 H58 125.9 . . ?
C59 C58 C57 108.2(5) . . ?
C57 C58 Fe3 69.8(3) . . ?
C57 C58 H58 125.9 . . ?
N6 C48 C49 109.2(3) . . ?
N6 C48 H48 107.9 . . ?
N6 C48 C50 112.2(4) . . ?
C49 C48 H48 107.9 . . ?
C50 C48 C49 111.6(4) . . ?
C50 C48 H48 107.9 . . ?
Fe2 C40 H40 125.7 . . ?
C39 C40 Fe2 70.4(3) . . ?
C39 C40 H40 126.0 . . ?
C36 C40 Fe2 69.5(3) . . ?
C36 C40 C39 108.0(4) . . ?
C36 C40 H40 126.0 . . ?
N1 C11 Fe1 134.0(3) . . ?
N1 C11 C15 130.7(4) . . ?
N1 C11 C12 121.5(4) . . ?
C15 C11 Fe1 69.0(2) . . ?
C12 C11 Fe1 68.9(2) . . ?
C12 C11 C15 107.2(4) . . ?
C23 C22 C21 122.1(4) . . ?
N4 C22 C23 121.7(4) . . ?
N4 C22 C21 116.1(4) . . ?
N3 C21 C22 114.9(3) . . ?
N3 C21 C27 121.4(4) . . ?
C27 C21 C22 123.6(4) . . ?
Fe2 C34 H34 125.2 . . ?
C33 C34 Fe2 69.7(3) . . ?
C33 C34 C35 107.9(4) . . ?
C33 C34 H34 126.0 . . ?
C35 C34 Fe2 70.7(2) . . ?
C35 C34 H34 126.0 . . ?
C72 O3 C69 103.5(6) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
N5 C51 Fe3 134.6(3) . . ?
N5 C51 C52 130.1(4) . . ?
N5 C51 C55 123.0(4) . . ?
C52 C51 Fe3 68.3(2) . . ?
C55 C51 Fe3 67.3(2) . . ?
C55 C51 C52 106.5(4) . . ?
Fe3 C56 H56 126.0 . . ?
C60 C56 Fe3 69.4(3) . . ?
C60 C56 H56 126.0 . . ?
C60 C56 C57 107.9(5) . . ?
C57 C56 Fe3 70.2(3) . . ?
C57 C56 H56 126.0 . . ?
Fe1 C12 H12 126.0 . . ?
C11 C12 Fe1 70.7(2) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 Fe1 68.9(3) . . ?
C13 C12 C11 108.0(4) . . ?
C13 C12 H12 126.0 . . ?
C26 C27 C21 134.5(4) . . ?
C26 C27 H27 112.7 . . ?
C21 C27 H27 112.7 . . ?
C4 C3 H3 113.2 . . ?
C4 C3 C2 133.6(4) . . ?
C2 C3 H3 113.2 . . ?
C46 C47 H47 113.4 . . ?
C46 C47 C41 133.2(5) . . ?
C41 C47 H47 113.4 . . ?
Fe3 C54 H54 125.5 . . ?
C53 C54 Fe3 70.1(2) . . ?
C53 C54 C55 107.9(4) . . ?
C53 C54 H54 126.0 . . ?
C55 C54 Fe3 69.9(2) . . ?
C55 C54 H54 126.0 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Fe1 C13 H13 125.6 . . ?
C12 C13 Fe1 70.3(3) . . ?
C12 C13 H13 125.8 . . ?
C12 C13 C14 108.4(4) . . ?
C14 C13 Fe1 69.9(3) . . ?
C14 C13 H13 125.8 . . ?
Fe1 C17 H17 125.7 . . ?
C18 C17 Fe1 70.4(3) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 C16 108.4(5) . . ?
C16 C17 Fe1 69.7(3) . . ?
C16 C17 H17 125.8 . . ?
N2 C2 C3 121.1(4) . . ?
N2 C2 C1 116.6(4) . . ?
C3 C2 C1 122.2(4) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
N1 C1 C7 120.9(4) . . ?
N1 C1 C2 114.1(3) . . ?
C7 C1 C2 125.0(4) . . ?
C45 C44 H44 115.2 . . ?
C43 C44 C45 129.5(5) . . ?
C43 C44 H44 115.2 . . ?
Fe1 C14 H14 125.8 . . ?
C15 C14 Fe1 70.6(3) . . ?
C15 C14 C13 107.9(4) . . ?
C15 C14 H14 126.1 . . ?
C13 C14 Fe1 69.1(3) . . ?
C13 C14 H14 126.1 . . ?
N5 C41 C47 122.2(4) . . ?
N5 C41 C42 116.2(3) . . ?
C47 C41 C42 121.2(4) . . ?
Fe1 C19 H19 126.5 . . ?
C18 C19 Fe1 69.8(3) . . ?
C18 C19 H19 125.8 . . ?
C20 C19 Fe1 69.4(3) . . ?
C20 C19 C18 108.3(4) . . ?
C20 C19 H19 125.8 . . ?
N2 C8 C10 112.3(4) . . ?
N2 C8 C9 114.8(3) . . ?
N2 C8 H8 104.5 . . ?
C10 C8 C9 114.7(4) . . ?
C10 C8 H8 104.5 . . ?
C9 C8 H8 104.5 . . ?
O1 C64 H64A 110.5 . . ?
O1 C64 H64B 110.5 . . ?
O1 C64 C63 105.9(5) . . ?
H64A C64 H64B 108.7 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
Fe3 C57 H57 126.2 . . ?
C58 C57 Fe3 69.8(3) . . ?
C58 C57 H57 126.2 . . ?
C56 C57 Fe3 69.4(3) . . ?
C56 C57 C58 107.6(5) . . ?
C56 C57 H57 126.2 . . ?
O3 C69 H69A 110.9 . . ?
O3 C69 H69B 110.9 . . ?
H69A C69 H69B 108.9 . . ?
C70 C69 O3 104.4(6) . . ?
C70 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
H67A C67 H67B 109.3 . . ?
C68 C67 H67A 111.4 . . ?
C68 C67 H67B 111.4 . . ?
C68 C67 C66 101.8(6) . . ?
C66 C67 H67A 111.4 . . ?
C66 C67 H67B 111.4 . . ?
C44 C43 H43 113.3 . . ?
C44 C43 C42 133.5(4) . . ?
C42 C43 H43 113.3 . . ?
Fe2 C36 H36 125.2 . . ?
C40 C36 Fe2 70.2(3) . . ?
C40 C36 H36 125.6 . . ?
C37 C36 Fe2 70.6(3) . . ?
C37 C36 C40 108.7(4) . . ?
C37 C36 H36 125.6 . . ?
O3 C72 H72A 110.0 . . ?
O3 C72 H72B 110.0 . . ?
H72A C72 H72B 108.3 . . ?
C71 C72 O3 108.6(7) . . ?
C71 C72 H72A 110.0 . . ?
C71 C72 H72B 110.0 . . ?
Fe1 C16 H16 126.2 . . ?
C17 C16 Fe1 69.7(3) . . ?
C17 C16 H16 126.1 . . ?
C17 C16 C20 107.7(5) . . ?
C20 C16 Fe1 69.5(3) . . ?
C20 C16 H16 126.1 . . ?
Fe2 C37 H37 126.3 . . ?
C36 C37 Fe2 69.3(3) . . ?
C36 C37 H37 126.3 . . ?
C36 C37 C38 107.4(4) . . ?
C38 C37 Fe2 69.6(3) . . ?
C38 C37 H37 126.3 . . ?
O2 C68 C67 109.1(6) . . ?
O2 C68 H68A 109.9 . . ?
O2 C68 H68B 109.9 . . ?
C67 C68 H68A 109.9 . . ?
C67 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?
N6 C42 C41 116.6(4) . . ?
N6 C42 C43 122.9(4) . . ?
C43 C42 C41 120.4(4) . . ?
Fe2 C38 H38 125.4 . . ?
C39 C38 Fe2 70.2(3) . . ?
C39 C38 H38 125.8 . . ?
C37 C38 Fe2 70.1(3) . . ?
C37 C38 C39 108.4(5) . . ?
C37 C38 H38 125.8 . . ?
C64 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
C62 C63 C64 104.7(5) . . ?
C62 C63 H63A 110.8 . . ?
C62 C63 H63B 110.8 . . ?
O1 C61 H61A 110.7 . . ?
O1 C61 H61B 110.7 . . ?
O1 C61 C62 105.2(4) . . ?
H61A C61 H61B 108.8 . . ?
C62 C61 H61A 110.7 . . ?
C62 C61 H61B 110.7 . . ?
C63 C62 C61 104.0(5) . . ?
C63 C62 H62A 111.0 . . ?
C63 C62 H62B 111.0 . . ?
C61 C62 H62A 111.0 . . ?
C61 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
Fe1 C20 H20 125.5 . . ?
C19 C20 Fe1 70.3(3) . . ?
C19 C20 C16 107.5(5) . . ?
C19 C20 H20 126.2 . . ?
C16 C20 Fe1 69.6(3) . . ?
C16 C20 H20 126.2 . . ?
C65 C66 H66A 111.2 . . ?
C65 C66 H66B 111.2 . . ?
C67 C66 C65 102.9(6) . . ?
C67 C66 H66A 111.2 . . ?
C67 C66 H66B 111.2 . . ?
H66A C66 H66B 109.1 . . ?
C69 C70 H70A 109.3 . . ?
C69 C70 H70B 109.3 . . ?
C69 C70 C71 111.7(7) . . ?
H70A C70 H70B 107.9 . . ?
C71 C70 H70A 109.3 . . ?
C71 C70 H70B 109.3 . . ?
C72 C71 H71A 111.2 . . ?
C72 C71 H71B 111.2 . . ?
C70 C71 C72 103.0(7) . . ?
C70 C71 H71A 111.2 . . ?
C70 C71 H71B 111.2 . . ?
H71A C71 H71B 109.1 . . ?
C76 O4 C73 102.7(15) . . ?
O4 C76 H76A 112.4 . . ?
O4 C76 H76B 112.4 . . ?
O4 C76 C75 96.9(15) . . ?
H76A C76 H76B 109.9 . . ?
C75 C76 H76A 112.4 . . ?
C75 C76 H76B 112.4 . . ?
H74A C74 H74B 110.6 . . ?
C75 C74 H74A 113.3 . . ?
C75 C74 H74B 113.3 . . ?
C73 C74 H74A 113.3 . . ?
C73 C74 H74B 113.3 . . ?
C73 C74 C75 91.9(14) . . ?
C76 C75 C74 101.9(15) . . ?
C76 C75 H75A 111.4 . . ?
C76 C75 H75B 111.4 . . ?
C74 C75 H75A 111.4 . . ?
C74 C75 H75B 111.4 . . ?
H75A C75 H75B 109.3 . . ?
O4 C73 H73A 115.0 . . ?
O4 C73 H73B 115.0 . . ?
C74 C73 O4 81.5(13) . . ?
C74 C73 H73A 115.0 . . ?
C74 C73 H73B 115.0 . . ?
H73A C73 H73B 112.1 . . ?

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
Bi1 N3 C31 Fe2 -153.3(3) . . . . ?
Bi1 N3 C31 C32 -61.9(4) . . . . ?
Bi1 N3 C31 C35 105.6(4) . . . . ?
Bi1 N3 C21 C22 24.9(4) . . . . ?
Bi1 N3 C21 C27 -158.4(3) . . . . ?
Bi1 N1 C11 Fe1 -132.0(3) . . . . ?
Bi1 N1 C11 C15 128.0(4) . . . . ?
Bi1 N1 C11 C12 -41.8(5) . . . . ?
Bi1 N1 C1 C7 -176.6(3) . . . . ?
Bi1 N1 C1 C2 4.9(4) . . . . ?
Bi1 N6 C48 C49 -67.2(4) . . . . ?
Bi1 N6 C48 C50 57.0(4) . . . . ?
Bi1 N6 C42 C41 33.9(4) . . . . ?
Bi1 N6 C42 C43 -141.0(3) . . . . ?
Bi1 N5 C51 Fe3 126.2(3) . . . . ?
Bi1 N5 C51 C52 -134.9(4) . . . . ?
Bi1 N5 C51 C55 36.5(5) . . . . ?
Bi1 N5 C41 C47 -173.8(3) . . . . ?
Bi1 N5 C41 C42 -1.1(5) . . . . ?
Bi1 N4 C28 C30 39.3(5) . . . . ?
Bi1 N4 C28 C29 -83.0(4) . . . . ?
Bi1 N4 C22 C23 163.7(3) . . . . ?
Bi1 N4 C22 C21 -18.3(5) . . . . ?
Bi1 N2 C2 C3 166.3(3) . . . . ?
Bi1 N2 C2 C1 -10.3(5) . . . . ?
Bi1 N2 C8 C10 -96.3(3) . . . . ?
Bi1 N2 C8 C9 130.3(3) . . . . ?
Fe3 C53 C52 C51 60.8(3) . . . . ?
Fe3 C53 C54 C55 -59.9(3) . . . . ?
Fe3 C52 C51 N5 -130.8(4) . . . . ?
Fe3 C52 C51 C55 56.6(3) . . . . ?
Fe3 C59 C60 C56 60.1(4) . . . . ?
Fe3 C59 C58 C57 -59.4(3) . . . . ?
Fe3 C60 C56 C57 59.9(3) . . . . ?
Fe3 C55 C51 N5 129.6(4) . . . . ?
Fe3 C55 C51 C52 -57.3(3) . . . . ?
Fe3 C55 C54 C53 60.1(3) . . . . ?
Fe3 C58 C57 C56 -59.3(3) . . . . ?
Fe3 C56 C57 C58 59.6(3) . . . . ?
Fe2 C31 C32 C33 -59.5(3) . . . . ?
Fe2 C31 C35 C34 59.1(3) . . . . ?
Fe2 C32 C33 C34 -59.6(3) . . . . ?
Fe2 C39 C40 C36 -59.6(3) . . . . ?
Fe2 C39 C38 C37 60.0(3) . . . . ?
Fe2 C33 C34 C35 -60.6(3) . . . . ?
Fe2 C35 C34 C33 60.0(3) . . . . ?
Fe2 C40 C36 C37 -60.3(3) . . . . ?
Fe2 C36 C37 C38 -59.5(3) . . . . ?
Fe2 C37 C38 C39 -60.1(3) . . . . ?
Fe1 C18 C17 C16 -59.6(3) . . . . ?
Fe1 C18 C19 C20 58.9(3) . . . . ?
Fe1 C15 C11 N1 130.6(4) . . . . ?
Fe1 C15 C11 C12 -58.5(3) . . . . ?
Fe1 C15 C14 C13 59.3(3) . . . . ?
Fe1 C11 C12 C13 -59.0(3) . . . . ?
Fe1 C12 C13 C14 -59.8(3) . . . . ?
Fe1 C13 C14 C15 -60.2(3) . . . . ?
Fe1 C17 C16 C20 -59.3(3) . . . . ?
Fe1 C19 C20 C16 59.9(3) . . . . ?
Fe1 C16 C20 C19 -60.3(3) . . . . ?
O1 C64 C63 C62 -15.3(7) . . . . ?
O1 C61 C62 C63 29.4(7) . . . . ?
N3 C31 C32 Fe2 -133.1(4) . . . . ?
N3 C31 C32 C33 167.4(4) . . . . ?
N3 C31 C35 Fe2 134.2(4) . . . . ?
N3 C31 C35 C34 -166.6(4) . . . . ?
N3 C21 C27 C26 -175.5(5) . . . . ?
C25 C24 C23 C22 1.5(11) . . . . ?
C25 C26 C27 C21 -0.9(10) . . . . ?
O2 C65 C66 C67 21.7(9) . . . . ?
C24 C25 C26 C27 2.2(9) . . . . ?
C24 C23 C22 N4 178.9(6) . . . . ?
C24 C23 C22 C21 1.0(9) . . . . ?
N1 C11 C12 Fe1 -129.5(4) . . . . ?
N1 C11 C12 C13 171.5(4) . . . . ?
C23 C22 C21 N3 175.0(4) . . . . ?
C23 C22 C21 C27 -1.6(6) . . . . ?
C31 N3 C21 C22 -177.4(3) . . . . ?
C31 N3 C21 C27 -0.7(6) . . . . ?
C31 C32 C33 Fe2 61.5(3) . . . . ?
C31 C32 C33 C34 1.9(5) . . . . ?
C31 C35 C34 Fe2 -61.2(3) . . . . ?
C31 C35 C34 C33 -1.3(5) . . . . ?
N5 C41 C42 N6 -22.9(5) . . . . ?
N5 C41 C42 C43 152.1(4) . . . . ?
N4 C22 C21 N3 -3.0(5) . . . . ?
N4 C22 C21 C27 -179.6(4) . . . . ?
N2 C2 C1 N1 3.3(5) . . . . ?
N2 C2 C1 C7 -175.1(4) . . . . ?
C32 C31 C35 Fe2 -56.8(3) . . . . ?
C32 C31 C35 C34 2.4(5) . . . . ?
C32 C33 C34 Fe2 60.2(3) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C53 C52 C51 Fe3 -59.3(3) . . . . ?
C53 C52 C51 N5 169.9(4) . . . . ?
C53 C52 C51 C55 -2.7(5) . . . . ?
C18 C17 C16 Fe1 60.0(3) . . . . ?
C18 C17 C16 C20 0.7(5) . . . . ?
C18 C19 C20 Fe1 -59.2(3) . . . . ?
C18 C19 C20 C16 0.7(5) . . . . ?
C39 C40 C36 Fe2 60.1(3) . . . . ?
C39 C40 C36 C37 -0.2(5) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C4 C3 C2 N2 176.2(5) . . . . ?
C4 C3 C2 C1 -7.4(7) . . . . ?
C52 C53 C54 Fe3 60.2(3) . . . . ?
C52 C53 C54 C55 0.2(5) . . . . ?
C46 C45 C44 C43 -7.7(9) . . . . ?
C46 C47 C41 N5 -166.4(5) . . . . ?
C46 C47 C41 C42 21.2(7) . . . . ?
C59 C60 C56 Fe3 -60.2(4) . . . . ?
C59 C60 C56 C57 -0.4(6) . . . . ?
C59 C58 C57 Fe3 59.3(3) . . . . ?
C59 C58 C57 C56 -0.1(5) . . . . ?
C28 N4 C22 C23 -1.1(6) . . . . ?
C28 N4 C22 C21 176.9(4) . . . . ?
C60 C59 C58 Fe3 59.2(3) . . . . ?
C60 C59 C58 C57 -0.2(5) . . . . ?
C60 C56 C57 Fe3 -59.3(4) . . . . ?
C60 C56 C57 C58 0.3(5) . . . . ?
C5 C4 C3 C2 -0.3(9) . . . . ?
C5 C6 C7 C1 -3.0(9) . . . . ?
C26 C25 C24 C23 -3.0(10) . . . . ?
C65 O2 C68 C67 39.9(8) . . . . ?
C35 C31 C32 Fe2 56.9(3) . . . . ?
C35 C31 C32 C33 -2.6(5) . . . . ?
C6 C7 C1 N1 179.5(5) . . . . ?
C6 C7 C1 C2 -2.2(8) . . . . ?
C15 C11 C12 Fe1 58.5(3) . . . . ?
C15 C11 C12 C13 -0.5(5) . . . . ?
C45 C46 C47 C41 3.7(9) . . . . ?
C45 C44 C43 C42 2.7(9) . . . . ?
C58 C59 C60 Fe3 -59.8(3) . . . . ?
C58 C59 C60 C56 0.3(6) . . . . ?
C48 N6 C42 C41 -168.5(4) . . . . ?
C48 N6 C42 C43 16.7(6) . . . . ?
C40 C39 C38 Fe2 -59.3(3) . . . . ?
C40 C39 C38 C37 0.6(5) . . . . ?
C40 C36 C37 Fe2 60.1(3) . . . . ?
C40 C36 C37 C38 0.6(5) . . . . ?
C11 N1 C1 C7 -5.6(6) . . . . ?
C11 N1 C1 C2 175.9(4) . . . . ?
C11 C15 C14 Fe1 -59.4(3) . . . . ?
C11 C15 C14 C13 -0.1(5) . . . . ?
C11 C12 C13 Fe1 60.2(3) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C22 N4 C28 C30 -156.2(5) . . . . ?
C22 N4 C28 C29 81.5(5) . . . . ?
C22 C21 C27 C26 0.9(8) . . . . ?
C21 N3 C31 Fe2 47.3(6) . . . . ?
C21 N3 C31 C32 138.7(4) . . . . ?
C21 N3 C31 C35 -53.7(6) . . . . ?
O3 C69 C70 C71 8.2(12) . . . . ?
O3 C72 C71 C70 -25.4(13) . . . . ?
C51 N5 C41 C47 20.6(6) . . . . ?
C51 N5 C41 C42 -166.6(3) . . . . ?
C51 C55 C54 Fe3 -62.0(3) . . . . ?
C51 C55 C54 C53 -1.9(5) . . . . ?
C12 C13 C14 Fe1 60.0(3) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C3 C4 C5 C6 4.1(8) . . . . ?
C3 C2 C1 N1 -173.3(4) . . . . ?
C3 C2 C1 C7 8.3(6) . . . . ?
C47 C46 C45 C44 -6.2(9) . . . . ?
C47 C41 C42 N6 150.0(4) . . . . ?
C47 C41 C42 C43 -35.0(6) . . . . ?
C54 C53 C52 Fe3 -59.3(3) . . . . ?
C54 C53 C52 C51 1.5(5) . . . . ?
C54 C55 C51 Fe3 60.1(3) . . . . ?
C54 C55 C51 N5 -170.4(4) . . . . ?
C54 C55 C51 C52 2.8(5) . . . . ?
C17 C18 C19 Fe1 -59.3(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C17 C16 C20 Fe1 59.5(3) . . . . ?
C17 C16 C20 C19 -0.9(5) . . . . ?
C2 N2 C8 C10 73.3(5) . . . . ?
C2 N2 C8 C9 -60.1(5) . . . . ?
C1 N1 C11 Fe1 56.4(6) . . . . ?
C1 N1 C11 C15 -43.5(6) . . . . ?
C1 N1 C11 C12 146.7(4) . . . . ?
C44 C43 C42 N6 -162.4(5) . . . . ?
C44 C43 C42 C41 23.0(7) . . . . ?
C14 C15 C11 Fe1 58.9(3) . . . . ?
C14 C15 C11 N1 -170.6(4) . . . . ?
C14 C15 C11 C12 0.4(5) . . . . ?
C41 N5 C51 Fe3 -68.1(5) . . . . ?
C41 N5 C51 C52 30.7(6) . . . . ?
C41 N5 C51 C55 -157.8(4) . . . . ?
C19 C18 C17 Fe1 59.4(3) . . . . ?
C19 C18 C17 C16 -0.2(5) . . . . ?
C8 N2 C2 C3 -2.9(6) . . . . ?
C8 N2 C2 C1 -179.5(3) . . . . ?
C64 O1 C61 C62 -40.0(6) . . . . ?
C64 C63 C62 C61 -8.2(7) . . . . ?
C69 O3 C72 C71 30.7(10) . . . . ?
C69 C70 C71 C72 10.1(13) . . . . ?
C36 C37 C38 Fe2 59.3(3) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C72 O3 C69 C70 -22.9(9) . . . . ?
C68 O2 C65 C66 -37.5(9) . . . . ?
C68 C67 C66 C65 1.8(8) . . . . ?
C42 N6 C48 C49 137.2(4) . . . . ?
C42 N6 C48 C50 -98.6(5) . . . . ?
C38 C39 C40 Fe2 59.3(3) . . . . ?
C38 C39 C40 C36 -0.2(5) . . . . ?
C61 O1 C64 C63 34.4(6) . . . . ?
C66 C67 C68 O2 -24.9(8) . . . . ?
O4 C76 C75 C74 -12(2) . . . . ?
C76 O4 C73 C74 69.9(16) . . . . ?
C75 C74 C73 O4 -69.0(14) . . . . ?
C73 O4 C76 C75 -34(2) . . . . ?
C73 C74 C75 C76 59.0(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===END
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1825485'
_audit_update_record             
;
2018-02-23 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_audit_creation_date             2018-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Fe N2'
_chemical_formula_sum            'C20 H22 Fe N2'
_chemical_formula_weight         346.24
_chemical_absolute_configuration ?
_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 0.0033 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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   28.5012(14)
_cell_length_b                   5.7094(3)
_cell_length_c                   10.1021(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1643.86(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4543
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1391 before and 0.0816 after correction. The Ratio of minimum to maximum transmission is 0.9127. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.756
_diffrn_reflns_theta_min         1.429
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                3323
_reflns_number_total             4047
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0970
_refine_ls_restrained_S_all      1.054
_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)+(0.0320P)²+25.9250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2314
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.87(8)
 0.13(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1) = Uanis(C2)
Uanis(C12) = Uanis(C16A) = Uanis(C16)
Uanis(C8) = Uanis(C17A) = Uanis(C17)
Uanis(C13A) = Uanis(C13) = Uanis(C9)
Uanis(C14A) = Uanis(C14) = Uanis(C10)
Uanis(C15) = Uanis(C15A) = Uanis(C11)
4. Rigid body (RIGU) restrains
 C1, C2, C7, C6, C5, C4, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C8, C12, C11, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(C16)=Sof(H16)=Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=Sof(C17)=Sof(H17)=
 Sof(C15)=Sof(H15)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C18(H18), C15(H15), C13A(H13A), C14A(H14A)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C7(H7), C10(H10), C16(H16), N2(H2), C14(H14), C13(H13),
 C17(H17), C6(H6), C3(H3), C4(H4), C5(H5), C9(H9), C15A(H15A), C16A(H16A),
 C17A(H17A)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.44159(4) 0.2512(3) 0.44989(12) 0.0109(3) Uani 1 1 d . . . . .
N1 N 0.3529(3) 0.3951(15) 0.5985(8) 0.0106(17) Uani 1 1 d . . . . .
C8 C 0.3706(3) 0.268(2) 0.4884(8) 0.0149(16) Uani 1 1 d . U . . .
C12 C 0.3810(3) 0.3667(18) 0.3647(10) 0.0131(16) Uani 1 1 d . U . . .
H12 H 0.3744 0.5242 0.3407 0.016 Uiso 1 1 calc R . . . .
C11 C 0.4024(3) 0.2025(18) 0.2811(10) 0.0139(17) Uani 1 1 d . U . . .
H11 H 0.4122 0.2265 0.1922 0.017 Uiso 1 1 calc R . . . .
C18 C 0.3452(4) 0.7942(17) 0.9146(9) 0.015(2) Uani 1 1 d . . . . .
H18 H 0.3149 0.8791 0.9296 0.019 Uiso 1 1 calc R . . . .
C2 C 0.3057(3) 0.4781(18) 0.7812(10) 0.0104(13) Uani 1 1 d . U . . .
C7 C 0.2871(3) 0.1283(18) 0.6267(10) 0.0128(19) Uani 1 1 d . U . . .
H7 H 0.2982 0.0463 0.5511 0.015 Uiso 1 1 calc R . . . .
C10 C 0.4063(3) -0.0041(19) 0.3548(10) 0.0137(16) Uani 1 1 d . U . . .
H10 H 0.4200 -0.1459 0.3242 0.016 Uiso 1 1 calc R . . . .
C16 C 0.4770(7) 0.493(4) 0.557(3) 0.0131(16) Uani 0.482(12) 1 d . . P A 1
H16 H 0.4637 0.6283 0.5969 0.016 Uiso 0.482(12) 1 calc R . P A 1
C1 C 0.3154(3) 0.3255(17) 0.6629(9) 0.0104(13) Uani 1 1 d . U . . .
N2 N 0.3396(3) 0.6385(14) 0.8030(8) 0.0110(16) Uani 1 1 d . . . . .
H2 H 0.3611 0.6500 0.7409 0.013 Uiso 1 1 calc R . . . .
C14 C 0.5127(7) 0.228(5) 0.412(2) 0.0137(16) Uani 0.482(12) 1 d . . P A 1
H14 H 0.5268 0.1598 0.3359 0.016 Uiso 0.482(12) 1 calc R . P A 1
C20 C 0.3573(4) 0.654(2) 1.0400(10) 0.022(2) Uani 1 1 d . . . . .
H20A H 0.3322 0.5416 1.0585 0.033 Uiso 1 1 calc GR . . . .
H20B H 0.3606 0.7616 1.1151 0.033 Uiso 1 1 calc GR . . . .
H20C H 0.3869 0.5699 1.0264 0.033 Uiso 1 1 calc GR . . . .
C19 C 0.3826(4) 0.9698(18) 0.8821(11) 0.015(2) Uani 1 1 d . . . . .
H19A H 0.4123 0.8882 0.8659 0.023 Uiso 1 1 calc GR . . . .
H19B H 0.3864 1.0783 0.9565 0.023 Uiso 1 1 calc GR . . . .
H19C H 0.3736 1.0575 0.8027 0.023 Uiso 1 1 calc GR . . . .
C13 C 0.5038(8) 0.126(4) 0.525(3) 0.0129(16) Uani 0.482(12) 1 d . . P A 1
H13 H 0.5118 -0.0316 0.5439 0.016 Uiso 0.482(12) 1 calc R . P A 1
C17 C 0.4802(8) 0.282(6) 0.619(2) 0.0149(16) Uani 0.482(12) 1 d . . P A 1
H17 H 0.4695 0.2439 0.7051 0.018 Uiso 0.482(12) 1 calc R . P A 1
C6 C 0.2473(4) 0.036(2) 0.6801(10) 0.016(2) Uani 1 1 d . U . . .
H6 H 0.2360 -0.1019 0.6380 0.019 Uiso 1 1 calc R . . . .
C3 C 0.2669(4) 0.462(2) 0.8642(10) 0.016(2) Uani 1 1 d . U . . .
H3 H 0.2658 0.5776 0.9318 0.019 Uiso 1 1 calc R . . . .
C4 C 0.2292(3) 0.3059(18) 0.8656(10) 0.017(2) Uani 1 1 d . U . . .
H4 H 0.2059 0.3382 0.9304 0.020 Uiso 1 1 calc R . . . .
C5 C 0.2205(4) 0.114(2) 0.7886(11) 0.017(2) Uani 1 1 d . U . . .
H5 H 0.1935 0.0241 0.8105 0.021 Uiso 1 1 calc R . . . .
C9 C 0.3863(3) 0.0319(18) 0.4857(10) 0.0129(16) Uani 1 1 d . U . . .
H9 H 0.3843 -0.0797 0.5552 0.016 Uiso 1 1 calc R . . . .
C15 C 0.4950(8) 0.490(5) 0.430(2) 0.0139(17) Uani 0.482(12) 1 d . . P A 1
H15 H 0.4974 0.6228 0.3661 0.017 Uiso 0.482(12) 1 calc R . P A 1
C15A C 0.5043(7) 0.403(4) 0.405(2) 0.0139(17) Uani 0.518(12) 1 d . . P A 2
H15A H 0.5143 0.4543 0.3200 0.017 Uiso 0.518(12) 1 calc R . P A 2
C16A C 0.4823(7) 0.536(4) 0.496(3) 0.0131(16) Uani 0.518(12) 1 d . . P A 2
H16A H 0.4743 0.6960 0.4859 0.016 Uiso 0.518(12) 1 calc R . P A 2
C17A C 0.4728(8) 0.393(5) 0.614(2) 0.0149(16) Uani 0.518(12) 1 d . . P A 2
H17A H 0.4575 0.4395 0.6928 0.018 Uiso 0.518(12) 1 calc R . P A 2
C13A C 0.4900(7) 0.187(4) 0.585(2) 0.0129(16) Uani 0.518(12) 1 d . . P A 2
H13A H 0.4867 0.0527 0.6484 0.016 Uiso 0.518(12) 1 calc R . P A 2
C14A C 0.5104(7) 0.156(4) 0.460(3) 0.0137(16) Uani 0.518(12) 1 d . . P A 2
H14A H 0.5269 0.0176 0.4212 0.016 Uiso 0.518(12) 1 calc R . 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 C12 2.040(10) . ?
Fe1 C10 2.014(10) . ?
Fe1 C16 2.02(2) . ?
Fe1 C13 2.06(2) . ?
Fe1 C17 2.04(2) . ?
Fe1 C9 2.044(10) . ?
Fe1 C15 2.05(2) . ?
Fe1 C15A 2.04(2) . ?
Fe1 C16A 2.05(2) . ?
Fe1 C17A 2.04(2) . ?
Fe1 C13A 1.98(2) . ?
Fe1 C14A 2.04(2) . ?
N1 C8 1.420(12) . ?
N1 C1 1.314(13) . ?
C8 C12 1.403(14) . ?
C8 C9 1.421(17) . ?
C12 C11 1.402(13) . ?
C11 C10 1.400(15) . ?
C18 N2 1.445(12) . ?
C18 C20 1.537(14) . ?
C18 C19 1.501(14) . ?
C2 C1 1.504(13) . ?
C2 N2 1.348(13) . ?
C2 C3 1.392(14) . ?
C7 C1 1.432(14) . ?
C7 C6 1.363(14) . ?
C10 C9 1.454(14) . ?
C16 C17 1.36(3) . ?
C16 C15 1.38(3) . ?
C14 C13 1.30(3) . ?
C14 C15 1.59(4) . ?
C13 C17 1.47(3) . ?
C6 C5 1.410(15) . ?
C3 C4 1.396(15) . ?
C4 C5 1.366(15) . ?
C15A C16A 1.35(3) . ?
C15A C14A 1.52(3) . ?
C16A C17A 1.47(3) . ?
C17A C13A 1.30(3) . ?
C13A C14A 1.41(3) . ?

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
C12 Fe1 C13 176.5(8) . . ?
C12 Fe1 C9 67.7(4) . . ?
C12 Fe1 C15 111.8(7) . . ?
C12 Fe1 C16A 108.7(7) . . ?
C12 Fe1 C17A 125.6(8) . . ?
C10 Fe1 C12 67.1(4) . . ?
C10 Fe1 C16 175.9(9) . . ?
C10 Fe1 C13 110.8(7) . . ?
C10 Fe1 C17 137.0(9) . . ?
C10 Fe1 C9 42.0(4) . . ?
C10 Fe1 C15 143.5(8) . . ?
C10 Fe1 C15A 129.7(7) . . ?
C10 Fe1 C16A 164.7(8) . . ?
C10 Fe1 C17A 152.7(9) . . ?
C10 Fe1 C14A 108.1(7) . . ?
C16 Fe1 C12 115.3(7) . . ?
C16 Fe1 C13 67.0(9) . . ?
C16 Fe1 C17 39.1(10) . . ?
C16 Fe1 C9 135.0(9) . . ?
C16 Fe1 C15 39.6(9) . . ?
C17 Fe1 C12 141.5(9) . . ?
C17 Fe1 C13 41.9(9) . . ?
C17 Fe1 C9 108.8(7) . . ?
C17 Fe1 C15 67.9(9) . . ?
C9 Fe1 C13 112.8(7) . . ?
C9 Fe1 C15 174.3(8) . . ?
C9 Fe1 C16A 151.8(7) . . ?
C15 Fe1 C13 68.1(9) . . ?
C15A Fe1 C12 120.8(7) . . ?
C15A Fe1 C9 167.3(8) . . ?
C15A Fe1 C16A 38.6(8) . . ?
C15A Fe1 C17A 68.4(9) . . ?
C15A Fe1 C14A 43.8(9) . . ?
C17A Fe1 C9 115.7(8) . . ?
C17A Fe1 C16A 42.0(9) . . ?
C13A Fe1 C12 160.5(9) . . ?
C13A Fe1 C10 122.9(8) . . ?
C13A Fe1 C9 107.5(6) . . ?
C13A Fe1 C15A 67.8(8) . . ?
C13A Fe1 C16A 66.1(9) . . ?
C13A Fe1 C17A 37.8(9) . . ?
C13A Fe1 C14A 41.0(9) . . ?
C14A Fe1 C12 157.2(8) . . ?
C14A Fe1 C9 124.8(8) . . ?
C14A Fe1 C16A 69.8(9) . . ?
C14A Fe1 C17A 69.3(9) . . ?
C1 N1 C8 121.5(9) . . ?
N1 C8 Fe1 121.3(7) . . ?
N1 C8 C9 127.8(10) . . ?
C12 C8 Fe1 69.1(5) . . ?
C12 C8 N1 124.5(11) . . ?
C12 C8 C9 107.3(9) . . ?
C9 C8 Fe1 69.0(6) . . ?
C8 C12 Fe1 70.9(6) . . ?
C11 C12 Fe1 70.7(6) . . ?
C11 C12 C8 111.1(10) . . ?
C12 C11 Fe1 69.3(6) . . ?
C10 C11 Fe1 68.2(6) . . ?
C10 C11 C12 106.1(9) . . ?
N2 C18 C20 110.4(8) . . ?
N2 C18 C19 108.6(8) . . ?
C19 C18 C20 111.6(9) . . ?
N2 C2 C1 113.1(8) . . ?
N2 C2 C3 121.0(9) . . ?
C3 C2 C1 125.8(10) . . ?
C6 C7 C1 132.2(10) . . ?
C11 C10 Fe1 71.6(6) . . ?
C11 C10 C9 109.5(9) . . ?
C9 C10 Fe1 70.1(6) . . ?
C17 C16 Fe1 71.1(13) . . ?
C17 C16 C15 113(2) . . ?
C15 C16 Fe1 71.3(14) . . ?
N1 C1 C2 111.5(9) . . ?
N1 C1 C7 124.7(9) . . ?
C7 C1 C2 123.8(9) . . ?
C2 N2 C18 128.6(8) . . ?
C13 C14 Fe1 71.1(13) . . ?
C13 C14 C15 104.8(19) . . ?
C15 C14 Fe1 66.7(11) . . ?
C14 C13 Fe1 72.1(13) . . ?
C14 C13 C17 113(2) . . ?
C17 C13 Fe1 68.4(12) . . ?
C16 C17 Fe1 69.8(13) . . ?
C16 C17 C13 106(2) . . ?
C13 C17 Fe1 69.6(12) . . ?
C7 C6 C5 129.6(11) . . ?
C2 C3 C4 131.3(10) . . ?
C5 C4 C3 130.4(10) . . ?
C4 C5 C6 126.7(10) . . ?
C8 C9 Fe1 70.5(6) . . ?
C8 C9 C10 106.0(9) . . ?
C10 C9 Fe1 67.9(5) . . ?
C16 C15 Fe1 69.1(13) . . ?
C16 C15 C14 103.7(19) . . ?
C14 C15 Fe1 67.8(11) . . ?
C16A C15A Fe1 71.2(13) . . ?
C16A C15A C14A 108.9(19) . . ?
C14A C15A Fe1 68.1(12) . . ?
C15A C16A Fe1 70.2(13) . . ?
C15A C16A C17A 109.1(19) . . ?
C17A C16A Fe1 68.8(12) . . ?
C16A C17A Fe1 69.2(12) . . ?
C13A C17A Fe1 68.4(12) . . ?
C13A C17A C16A 104.8(18) . . ?
C17A C13A Fe1 73.9(13) . . ?
C17A C13A C14A 118(2) . . ?
C14A C13A Fe1 71.8(12) . . ?
C15A C14A Fe1 68.0(11) . . ?
C13A C14A Fe1 67.2(11) . . ?
C13A C14A C15A 99.6(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.87(8)
2 0.13(8)
####################################################################### 
# 
# 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_Compound3_thf1_5
_database_code_depnum_ccdc_archive 'CCDC 1825484'
_audit_update_record             
;
2018-02-23 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_vrf_PLAT910_Compound3_thf1_5    
;
RESPONSE: 
Reflections were affected by the beamstop. 
;
_vrf_PLAT041_Compound3_thf1_5    
;
RESPONSE: 
A solvent void is occupied by THF (occupancy 0.55905) and hexanes
(occupancy 0.44095).  
;
_vrf_PLAT077_Compound3_thf1_5    
;
RESPONSE: 
A solvent void is occupied by THF (occupancy 0.55905) and hexanes
(occupancy 0.44095). 
;
_audit_creation_date             2018-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H99.5 Fe4 N4 Na4 O9.48, 0.56(C4 H8 O), 0.94(C5 H12), C2 H4 O0.25'
_chemical_formula_sum            'C98.96 H119.35 Fe4 N4 Na4 O10.27'
_chemical_formula_weight         1844.51
_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 0.0033 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'
Na Na 0.0362 0.0249 '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      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                   15.062(3)
_cell_length_b                   15.807(3)
_cell_length_c                   21.488(4)
_cell_angle_alpha                85.773(6)
_cell_angle_beta                 87.331(6)
_cell_angle_gamma                62.126(5)
_cell_volume                     4509.9(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9249
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0989 before and 0.0542 after correction. The Ratio of minimum to maximum transmission is 0.9176. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1943
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78926
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.328
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11097
_reflns_number_total             15892
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1321
_refine_ls_number_reflns         15892
_refine_ls_number_restraints     486
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.045
_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)+(0.0610P)²+8.4760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C103-C104
 1.54 with sigma of 0.02
 C104-C105
 1.54 with sigma of 0.02
 C100-O12
 1.54 with sigma of 0.02
 O12-C97
 1.54 with sigma of 0.02
 C97-C98
 1.54 with sigma of 0.02
 C98-C99
 1.4 with sigma of 0.02
 C99-C100
 1.4 with sigma of 0.02
 C71A-C70A
 1.54 with sigma of 0.02
 C71A-C72A
 1.54 with sigma of 0.02
 C71-C72
 1.54 with sigma of 0.02
 C70-C71
 1.54 with sigma of 0.02
 C86A-C87A
 1.54 with sigma of 0.02
 C87A-C88A
 1.54 with sigma of 0.02
 C86A-C85A
 1.54 with sigma of 0.02
 C94-C95
 1.54 with sigma of 0.02
 C94-C93
 1.54 with sigma of 0.02
 C95-C96
 1.54 with sigma of 0.02
 H5AA-H95A
 1.115 with sigma of 0.02
 O11-C93
 1.54 with sigma of 0.02
 C96-O11
 1.54 with sigma of 0.02
 C91-C90
 1.54 with sigma of 0.02
 C92-C91
 1.54 with sigma of 0.01
 C4AA-C0AA
 1.54 with sigma of 0.02
 C0AA-C1AA
 1.54 with sigma of 0.02
 C1AA-C2AA
 1.54 with sigma of 0.02
 C2AA-C1AA
 1.54 with sigma of 0.02
 C1AA-C0AA
 1.54 with sigma of 0.02
 C0AA-C4AA
 1.54 with sigma of 0.02
 H2AA-H92A
 1 with sigma of 0.02
 C4AA-C5AA
 1.54 with sigma of 0.02
 O9A-C85A
 1.4 with sigma of 0.02
 C88A-O9A
 1.4 with sigma of 0.02
 C102-C103
 1.54 with sigma of 0.02
 C101-C102
 1.54 with sigma of 0.02
 C96-C94
 2.3 with sigma of 0.01
 C96-C93
 2.3 with sigma of 0.01
 C89-C91
 2.3 with sigma of 0.04
 C2AA-C4AA
 2.5 with sigma of 0.04
 C1AA-C4AA
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C88 \\sim C87 \\sim C86 \\sim C85 \\sim O9 \\sim C85A \\sim O9A \\sim C86A
\\sim C88A \\sim C87A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C71) \\sim Ueq: with sigma of 0.016 and sigma for terminal atoms of 0.032
Uanis(C87) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C4AA) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C2AA) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C88) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85)
\\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C57) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of
0.004 and sigma for terminal atoms of 0.008
Uanis(C102) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C98, C97, O12, C100, C99
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C69, C70A, C72A, C71A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C72, C71, C70, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11, C93, C96, C95, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91, C90, O10, C89, C92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1AA, C0AA, C4AA, C2AA, C5AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C87A, C88A, C86A, C85A, O9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C101, C102, C103, C104, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H37)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=
 Sof(C41A)=Sof(H41A)=1-FVAR(1)
 Sof(C41)=Sof(H41)=Sof(C40)=Sof(H40)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38)=FVAR(1)
 Sof(H69C)=Sof(H69D)=Sof(C70)=Sof(H70C)=Sof(H70D)=Sof(C71)=Sof(H71C)=Sof(H71D)=
 Sof(C72)=Sof(H72C)=Sof(H72D)=1-FVAR(2)
 Sof(H69A)=Sof(H69B)=Sof(C72A)=Sof(H72A)=Sof(H72B)=Sof(C70A)=Sof(H70A)=
 Sof(H70B)=Sof(C71A)=Sof(H71A)=Sof(H71B)=FVAR(2)
 Sof(C85A)=Sof(H85C)=Sof(H85D)=Sof(C88A)=Sof(H88C)=Sof(H88D)=Sof(C87A)=
 Sof(H87C)=Sof(H87D)=Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(O9A)=1-FVAR(3)
 Sof(O9)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=
 Sof(H86A)=Sof(H86B)=Sof(C88)=Sof(H88A)=Sof(H88B)=FVAR(3)
 Sof(C105)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C101)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C104)=Sof(H10G)=Sof(H10H)=Sof(C103)=Sof(H10I)=Sof(H10J)=
 Sof(C102)=Sof(H10K)=Sof(H10L)=1-FVAR(4)
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C99)=Sof(H99A)=
 Sof(H99B)=Sof(C100)=Sof(H10M)=Sof(H10N)=Sof(O12)=FVAR(4)
 Fixed Sof: C90(0.5) H90A(0.5) H90B(0.5) C92(0.5) H92A(0.5) H92B(0.5) C89(0.5)
 H89A(0.5) H89B(0.5) C91(0.5) H91A(0.5) H91B(0.5) C96(0.5) H96A(0.5) H96B(0.5)
 O11(0.25) C95(0.5) H95A(0.5) H95B(0.5) C93(0.5) H93A(0.5) H93B(0.5) C94(0.5)
 H94A(0.5) H94B(0.5) C2AA(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) C1AA(0.5)
 H1AA(0.5) H1AB(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) C4AA(0.5) H4AA(0.5)
 H4AB(0.5) C5AA(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C77(H77A,H77B), C79(H79A,H79B), C78(H78A,H78B), C69(H69A,
 H69B), C69(H69C,H69D), C73(H73A,H73B), C74(H74A,H74B), C76(H76A,H76B),
 C75(H75A,H75B), C72A(H72A,H72B), C70A(H70A,H70B), C87(H87A,H87B), C85(H85A,
 H85B), C98(H98A,H98B), C97(H97A,H97B), C86(H86A,H86B), C99(H99A,H99B),
 C71A(H71A,H71B), C90(H90A,H90B), C92(H92A,H92B), C89(H89A,H89B), C91(H91A,
 H91B), C100(H10M,H10N), C70(H70C,H70D), C71(H71C,H71D), C72(H72C,H72D),
 C88(H88A,H88B), C104(H10G,H10H), C103(H10I,H10J), C102(H10K,H10L), C85A(H85C,
 H85D), C88A(H88C,H88D), C87A(H87C,H87D), C86A(H86C,H86D), C96(H96A,H96B),
 C95(H95A,H95B), C93(H93A,H93B), C94(H94A,H94B), C1AA(H1AA,H1AB), C0AA(H0AA,
 H0AB), C4AA(H4AA,H4AB), C84(H84A,H84B), C83(H83A,H83B), C81(H81A,H81B),
 C82(H82A,H82B)
6.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C45(H45), C29(H29), C51(H51), C46(H46), C44(H44), C12(H12), C7(H7),
 C43(H43), C50(H50), C21(H21), C3(H3), C24(H24), C49(H49), C47(H47), C27(H27),
 C28(H28), C20(H20), C6(H6), C31(H31), C54(H54), C32(H32), C22(H22), C5(H5),
 C60(H60), C4(H4), C48(H48), C37(H37), C63(H63), C23(H23), C30(H30), C34(H34),
 C64(H64), C33(H33), C14(H14), C65(H65), C61(H61), C13(H13), C62(H62), C11(H11),
  C9(H9), C66(H66), C10(H10), C58(H58), C17(H17), C67(H67), C15(H15), C55(H55),
 C16(H16), C68(H68), C38A(H38A), C57(H57), C56(H56), C41(H41), C40(H40),
 C39(H39), C39A(H39A), C40A(H40A), C41A(H41A), C38(H38)
6.c Idealised Me refined as rotating group:
 C105(H10A,H10B,H10C), C101(H10D,H10E,H10F), C2AA(H2AA,H2AB,H2AC), C5AA(H5AA,
 H5AB,H5AC)
;
_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
Fe3 Fe 0.51065(4) 0.60702(4) 0.39082(3) 0.02347(14) Uani 1 1 d . . . . .
Fe2 Fe 0.23791(4) 0.11994(4) 0.47116(3) 0.02395(14) Uani 1 1 d . . . . .
Fe4 Fe 0.56904(5) -0.07093(4) 0.22956(3) 0.03436(16) Uani 1 1 d . . . . .
Fe1 Fe 0.09053(5) 0.84822(4) 0.25008(3) 0.03524(16) Uani 1 1 d . . . . .
Na2 Na 0.28676(10) 0.49927(10) 0.28718(6) 0.0229(3) Uani 1 1 d . . . . .
Na3 Na 0.26271(11) 0.29246(10) 0.25885(7) 0.0284(4) Uani 1 1 d . . . . .
Na1 Na 0.21177(11) 0.49482(10) 0.15687(7) 0.0253(3) Uani 1 1 d . . . . .
Na4 Na 0.45059(12) 0.30707(12) 0.19762(10) 0.0469(5) Uani 1 1 d . . . . .
O1 O 0.16015(18) 0.45717(17) 0.25640(11) 0.0218(6) Uani 1 1 d . . . . .
O2 O 0.3799(2) 0.32759(18) 0.29824(13) 0.0305(6) Uani 1 1 d . . . . .
O7 O 0.2125(2) 0.51509(19) 0.38930(12) 0.0293(6) Uani 1 1 d . . . . .
O3 O 0.36833(19) 0.47747(19) 0.18971(12) 0.0276(6) Uani 1 1 d . . . . .
O4 O 0.3001(2) 0.32521(19) 0.15356(12) 0.0299(6) Uani 1 1 d . . . . .
O9 O 0.6216(17) 0.254(3) 0.2084(13) 0.036(5) Uani 0.538(8) 1 d . U . A 1
N2 N 0.3271(2) 0.2102(2) 0.35984(14) 0.0217(7) Uani 1 1 d . . . . .
N3 N 0.4080(2) 0.5604(2) 0.27738(14) 0.0235(7) Uani 1 1 d . . . . .
N4 N 0.4465(2) 0.1553(2) 0.17910(14) 0.0277(7) Uani 1 1 d . . . . .
O6 O 0.0444(2) 0.5244(2) 0.12451(15) 0.0472(8) Uani 1 1 d . . . . .
N1 N 0.1227(2) 0.6334(2) 0.23163(15) 0.0253(7) Uani 1 1 d . . . . .
O5 O 0.2085(3) 0.5708(3) 0.05772(16) 0.0641(10) Uani 1 1 d . U . . .
C1 C 0.0751(3) 0.5203(3) 0.27651(16) 0.0197(8) Uani 1 1 d . . . . .
C42 C 0.4077(3) 0.6173(3) 0.32461(17) 0.0223(8) Uani 1 1 d . . . . .
C26 C 0.3398(3) 0.0474(3) 0.40280(18) 0.0253(9) Uani 1 1 d . . . . .
H26 H 0.4101 0.0093 0.4082 0.030 Uiso 1 1 calc R . . . .
C45 C 0.3670(3) 0.6821(3) 0.42147(19) 0.0277(9) Uani 1 1 d . . . . .
H45 H 0.3464 0.6919 0.4639 0.033 Uiso 1 1 calc R . . . .
C25 C 0.2898(3) 0.1480(3) 0.38375(17) 0.0243(8) Uani 1 1 d . . . . .
C2 C 0.0501(3) 0.6232(3) 0.26240(17) 0.0222(8) Uani 1 1 d . . . . .
C29 C 0.1852(3) 0.1750(3) 0.38363(18) 0.0269(9) Uani 1 1 d . . . . .
H29 H 0.1332 0.2379 0.3739 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4052(3) 0.2135(2) 0.38274(18) 0.0229(8) Uani 1 1 d . . . . .
C59 C 0.5323(3) 0.0717(3) 0.19959(18) 0.0300(9) Uani 1 1 d . . . . .
C51 C 0.6426(3) 0.4849(3) 0.3801(2) 0.0351(10) Uani 1 1 d . . . . .
H51 H 0.6556 0.4373 0.3514 0.042 Uiso 1 1 calc R . . . .
C46 C 0.3761(3) 0.6054(3) 0.38722(17) 0.0237(8) Uani 1 1 d . . . . .
H46 H 0.3634 0.5543 0.4031 0.028 Uiso 1 1 calc R . . . .
C44 C 0.3944(3) 0.7421(3) 0.38097(19) 0.0289(9) Uani 1 1 d . . . . .
H44 H 0.3950 0.7991 0.3916 0.035 Uiso 1 1 calc R . . . .
C18 C 0.4323(3) 0.2834(3) 0.34642(19) 0.0266(9) Uani 1 1 d . . . . .
C12 C 0.2019(3) 0.7375(3) 0.20367(19) 0.0327(10) Uani 1 1 d . . . . .
H12 H 0.2663 0.6943 0.2196 0.039 Uiso 1 1 calc R . . . .
C7 C 0.0127(3) 0.4888(3) 0.30969(17) 0.0252(9) Uani 1 1 d . . . . .
H7 H 0.0401 0.4210 0.3139 0.030 Uiso 1 1 calc R . . . .
C43 C 0.4205(3) 0.7014(3) 0.32176(18) 0.0245(8) Uani 1 1 d . . . . .
H43 H 0.4428 0.7261 0.2862 0.029 Uiso 1 1 calc R . . . .
C50 C 0.6049(3) 0.4867(3) 0.4419(2) 0.0354(10) Uani 1 1 d . . . . .
H50 H 0.5882 0.4403 0.4620 0.042 Uiso 1 1 calc R . . . .
C53 C 0.3991(3) 0.1634(3) 0.12750(18) 0.0300(9) Uani 1 1 d . . . . .
C8 C 0.1149(3) 0.7225(3) 0.20894(18) 0.0293(9) Uani 1 1 d . . . . .
C21 C 0.5393(3) 0.1507(3) 0.46738(18) 0.0275(9) Uani 1 1 d . . . . .
H21 H 0.5586 0.1072 0.5031 0.033 Uiso 1 1 calc R . . . .
C3 C -0.0412(3) 0.7017(3) 0.2823(2) 0.0296(9) Uani 1 1 d . . . . .
H3 H -0.0468 0.7627 0.2693 0.036 Uiso 1 1 calc R . . . .
C36 C 0.4633(3) 0.5477(3) 0.22677(19) 0.0306(9) Uani 1 1 d . . . . .
C24 C 0.5093(3) 0.3044(3) 0.3625(2) 0.0325(10) Uani 1 1 d . . . . .
H24 H 0.5107 0.3560 0.3376 0.039 Uiso 1 1 calc R . . . .
C80 C 0.2127(3) 0.4314(3) 0.42224(18) 0.0259(9) Uani 1 1 d . . . . .
H80A H 0.2794 0.3891 0.4405 0.031 Uiso 1 1 calc R . . . .
H80B H 0.1967 0.3945 0.3934 0.031 Uiso 1 1 calc R . . . .
C49 C 0.5963(3) 0.5692(3) 0.4687(2) 0.0337(10) Uani 1 1 d . . . . .
H49 H 0.5727 0.5880 0.5097 0.040 Uiso 1 1 calc R . . . .
C47 C 0.6575(3) 0.5673(3) 0.3688(2) 0.0318(10) Uani 1 1 d . . . . .
H47 H 0.6822 0.5845 0.3311 0.038 Uiso 1 1 calc R . . . .
C27 C 0.2669(3) 0.0147(3) 0.41210(19) 0.0293(9) Uani 1 1 d . . . . .
H27 H 0.2799 -0.0490 0.4242 0.035 Uiso 1 1 calc R . . . .
C28 C 0.1707(3) 0.0940(3) 0.40017(19) 0.0297(9) Uani 1 1 d . . . . .
H28 H 0.1082 0.0927 0.4028 0.036 Uiso 1 1 calc R . . . .
C52 C 0.3172(3) 0.2642(3) 0.11329(19) 0.0320(10) Uani 1 1 d . . . . .
C20 C 0.4574(3) 0.1589(3) 0.43709(18) 0.0252(9) Uani 1 1 d . . . . .
H20 H 0.4297 0.1202 0.4562 0.030 Uiso 1 1 calc R . . . .
C6 C -0.0824(3) 0.5377(3) 0.33797(18) 0.0309(9) Uani 1 1 d . . . . .
H6 H -0.1085 0.4979 0.3575 0.037 Uiso 1 1 calc R . . . .
C31 C 0.3099(3) 0.1020(3) 0.55323(18) 0.0324(10) Uani 1 1 d . . . . .
H31 H 0.3803 0.0668 0.5595 0.039 Uiso 1 1 calc R . . . .
C54 C 0.4183(3) 0.0846(3) 0.0903(2) 0.0394(11) Uani 1 1 d . . . . .
H54 H 0.4649 0.0239 0.1083 0.047 Uiso 1 1 calc R . . . .
C32 C 0.2560(3) 0.2011(3) 0.53444(18) 0.0309(9) Uani 1 1 d . . . . .
H32 H 0.2839 0.2437 0.5260 0.037 Uiso 1 1 calc R . . . .
C22 C 0.5989(3) 0.1961(3) 0.4541(2) 0.0322(10) Uani 1 1 d . . . . .
H22 H 0.6553 0.1775 0.4799 0.039 Uiso 1 1 calc R . . . .
C5 C -0.1430(3) 0.6339(3) 0.3416(2) 0.0333(10) Uani 1 1 d . . . . .
H5 H -0.2052 0.6528 0.3634 0.040 Uiso 1 1 calc R . . . .
C60 C 0.5570(4) 0.0524(3) 0.2641(2) 0.0386(11) Uani 1 1 d . . . . .
H60 H 0.5143 0.0855 0.2975 0.046 Uiso 1 1 calc R . . . .
C4 C -0.1230(3) 0.7064(3) 0.3167(2) 0.0315(10) Uani 1 1 d . . . . .
H4 H -0.1733 0.7694 0.3246 0.038 Uiso 1 1 calc R . . . .
C77 C 0.1445(3) 0.5990(3) 0.4216(2) 0.0347(10) Uani 1 1 d . . . . .
H77A H 0.0792 0.6329 0.4001 0.042 Uiso 1 1 calc R . . . .
H77B H 0.1733 0.6437 0.4234 0.042 Uiso 1 1 calc R . . . .
C48 C 0.6291(3) 0.6192(3) 0.4236(2) 0.0319(10) Uani 1 1 d . . . . .
H48 H 0.6315 0.6772 0.4292 0.038 Uiso 1 1 calc R . . . .
C37 C 0.5471(3) 0.5682(3) 0.2208(2) 0.0374(11) Uani 1 1 d . . . . .
H37 H 0.5508 0.6034 0.2537 0.045 Uiso 0.497(19) 1 calc R . . B 2
C63 C 0.6175(3) 0.0024(3) 0.1663(2) 0.0362(10) Uani 1 1 d . . . . .
H63 H 0.6220 -0.0037 0.1225 0.043 Uiso 1 1 calc R . . . .
C23 C 0.5834(3) 0.2649(3) 0.4073(2) 0.0345(10) Uani 1 1 d . . . . .
H23 H 0.6304 0.2892 0.4052 0.041 Uiso 1 1 calc R . . . .
C79 C 0.1332(3) 0.4688(3) 0.4731(2) 0.0346(10) Uani 1 1 d . . . . .
H79A H 0.1522 0.4241 0.5106 0.042 Uiso 1 1 calc R . . . .
H79B H 0.0672 0.4795 0.4584 0.042 Uiso 1 1 calc R . . . .
C30 C 0.2402(3) 0.0651(3) 0.56094(19) 0.0368(10) Uani 1 1 d . . . . .
H30 H 0.2558 0.0008 0.5734 0.044 Uiso 1 1 calc R . . . .
C34 C 0.1440(3) 0.1404(3) 0.5469(2) 0.0417(11) Uani 1 1 d . . . . .
H34 H 0.0833 0.1357 0.5481 0.050 Uiso 1 1 calc R . . . .
C64 C 0.4589(4) -0.1065(3) 0.2090(2) 0.0455(12) Uani 1 1 d . . . . .
H64 H 0.4017 -0.0692 0.1838 0.055 Uiso 1 1 calc R . . . .
C33 C 0.1532(3) 0.2249(3) 0.5305(2) 0.0362(10) Uani 1 1 d . . . . .
H33 H 0.1000 0.2864 0.5190 0.043 Uiso 1 1 calc R . . . .
C14 C 0.0438(3) 0.8445(3) 0.3407(2) 0.0396(11) Uani 1 1 d . . . . .
H14 H 0.0269 0.7982 0.3607 0.048 Uiso 1 1 calc R . . . .
C35 C 0.4346(3) 0.5043(3) 0.1766(2) 0.0366(11) Uani 1 1 d . . . . .
C78 C 0.1313(3) 0.5625(3) 0.4862(2) 0.0388(11) Uani 1 1 d . . . . .
H78A H 0.0665 0.6071 0.5054 0.047 Uiso 1 1 calc R . . . .
H78B H 0.1869 0.5520 0.5137 0.047 Uiso 1 1 calc R . . . .
C65 C 0.4647(4) -0.1030(3) 0.2737(2) 0.0483(13) Uani 1 1 d . . . . .
H65 H 0.4117 -0.0621 0.2999 0.058 Uiso 1 1 calc R . . . .
C61 C 0.6563(4) -0.0247(3) 0.2702(2) 0.0464(12) Uani 1 1 d . . . . .
H61 H 0.6916 -0.0511 0.3081 0.056 Uiso 1 1 calc R . . . .
C13 C 0.1400(4) 0.8396(3) 0.3383(2) 0.0434(11) Uani 1 1 d . . . . .
H13 H 0.1993 0.7888 0.3559 0.052 Uiso 1 1 calc R . . . .
C62 C 0.6930(3) -0.0551(3) 0.2095(2) 0.0444(12) Uani 1 1 d . . . . .
H62 H 0.7574 -0.1054 0.1996 0.053 Uiso 1 1 calc R . . . .
C11 C 0.1766(4) 0.8270(3) 0.1710(2) 0.0462(12) Uani 1 1 d . . . . .
H11 H 0.2210 0.8534 0.1608 0.055 Uiso 1 1 calc R . . . .
C9 C 0.0348(4) 0.8066(3) 0.1804(2) 0.0422(11) Uani 1 1 d . . . . .
H9 H -0.0328 0.8183 0.1779 0.051 Uiso 1 1 calc R . . . .
C66 C 0.5616(4) -0.1700(3) 0.2934(2) 0.0512(13) Uani 1 1 d . . . . .
H66 H 0.5852 -0.1822 0.3350 0.061 Uiso 1 1 calc R . . . .
C10 C 0.0731(4) 0.8699(3) 0.1562(2) 0.0508(13) Uani 1 1 d . . . . .
H10 H 0.0359 0.9300 0.1341 0.061 Uiso 1 1 calc R . . . .
C58 C 0.2624(4) 0.2946(4) 0.0583(2) 0.0586(15) Uani 1 1 d . . . . .
H58 H 0.2151 0.3608 0.0564 0.070 Uiso 1 1 calc R . . . .
C17 C 0.1330(5) 0.9227(4) 0.3052(2) 0.0549(14) Uani 1 1 d . . . . .
H17 H 0.1865 0.9380 0.2969 0.066 Uiso 1 1 calc R . . . .
C67 C 0.6177(4) -0.2158(3) 0.2407(2) 0.0499(13) Uani 1 1 d . . . . .
H67 H 0.6855 -0.2646 0.2405 0.060 Uiso 1 1 calc R . . . .
C15 C -0.0226(4) 0.9305(3) 0.3082(3) 0.0517(13) Uani 1 1 d . . . . .
H15 H -0.0920 0.9520 0.3018 0.062 Uiso 1 1 calc R . . . .
C55 C 0.3825(4) 0.0797(4) 0.0340(2) 0.0551(14) Uani 1 1 d . U . . .
H55 H 0.4081 0.0168 0.0201 0.066 Uiso 1 1 calc R . . . .
C16 C 0.0328(5) 0.9792(3) 0.2868(3) 0.0626(16) Uani 1 1 d . . . . .
H16 H 0.0067 1.0395 0.2639 0.075 Uiso 1 1 calc R . . . .
C68 C 0.5552(4) -0.1764(3) 0.1880(2) 0.0460(12) Uani 1 1 d . . . . .
H68 H 0.5739 -0.1934 0.1461 0.055 Uiso 1 1 calc R . . . .
C69 C 0.1617(5) 0.5656(4) 0.0028(2) 0.0639(15) Uani 1 1 d . U . . .
H69A H 0.0925 0.5758 0.0120 0.077 Uiso 0.46(2) 1 calc R . . C 1
H69B H 0.2008 0.5028 -0.0158 0.077 Uiso 0.46(2) 1 calc R . . C 1
H69C H 0.1133 0.5407 0.0140 0.077 Uiso 0.54(2) 1 calc R . . C 2
H69D H 0.2130 0.5215 -0.0260 0.077 Uiso 0.54(2) 1 calc R . . C 2
C73 C -0.0423(4) 0.6158(5) 0.1150(3) 0.0702(18) Uani 1 1 d . . . . .
H73A H -0.0588 0.6311 0.0702 0.084 Uiso 1 1 calc R . . . .
H73B H -0.0318 0.6673 0.1314 0.084 Uiso 1 1 calc R . . . .
C38A C 0.6187(16) 0.5481(14) 0.1794(9) 0.035(4) Uani 0.497(19) 1 d . . . B 2
H38A H 0.6710 0.5611 0.1910 0.042 Uiso 0.497(19) 1 calc R . . B 2
C74 C -0.1248(4) 0.6031(6) 0.1518(3) 0.082(2) Uani 1 1 d . . . . .
H74A H -0.1302 0.6241 0.1947 0.099 Uiso 1 1 calc R . . . .
H74B H -0.1904 0.6415 0.1312 0.099 Uiso 1 1 calc R . . . .
C76 C 0.0117(5) 0.4530(5) 0.1347(3) 0.0752(19) Uani 1 1 d . . . . .
H76A H 0.0517 0.4055 0.1681 0.090 Uiso 1 1 calc R . . . .
H76B H 0.0213 0.4190 0.0961 0.090 Uiso 1 1 calc R . . . .
C75 C -0.0957(5) 0.4996(6) 0.1530(3) 0.094(3) Uani 1 1 d . . . . .
H75A H -0.1055 0.4757 0.1954 0.113 Uiso 1 1 calc R . . . .
H75B H -0.1360 0.4873 0.1232 0.113 Uiso 1 1 calc R . . . .
C57 C 0.2625(5) 0.2481(5) 0.0054(3) 0.0819(19) Uani 1 1 d . U . . .
H57 H 0.2205 0.2884 -0.0274 0.098 Uiso 1 1 calc R . . . .
C56 C 0.3150(5) 0.1516(5) -0.0061(3) 0.0813(19) Uani 1 1 d . U . . .
H56 H 0.3038 0.1331 -0.0448 0.098 Uiso 1 1 calc R . . . .
C41 C 0.4599(11) 0.5164(12) 0.1090(6) 0.033(3) Uani 0.503(19) 1 d . . . B 1
H41 H 0.4213 0.5039 0.0807 0.040 Uiso 0.503(19) 1 calc R . . B 1
C72A C 0.2007(17) 0.6676(14) 0.0545(7) 0.060(4) Uani 0.46(2) 1 d D U . C 1
H72A H 0.2489 0.6702 0.0831 0.071 Uiso 0.46(2) 1 calc R . . C 1
H72B H 0.1319 0.7159 0.0659 0.071 Uiso 0.46(2) 1 calc R . . C 1
O10 O 0.5120(6) 0.2876(5) 0.0742(3) 0.055(3) Uani 0.478(11) 1 d . U . A 1
C70A C 0.161(2) 0.6486(16) -0.0414(8) 0.089(7) Uani 0.46(2) 1 d D U . C 1
H70A H 0.1890 0.6248 -0.0830 0.107 Uiso 0.46(2) 1 calc R . . C 1
H70B H 0.0919 0.7008 -0.0467 0.107 Uiso 0.46(2) 1 calc R . . C 1
C87 C 0.7872(14) 0.2442(15) 0.1917(10) 0.103(5) Uani 0.538(8) 1 d . U . A 1
H87A H 0.8160 0.2421 0.1491 0.124 Uiso 0.538(8) 1 calc R . . A 1
H87B H 0.8254 0.2602 0.2208 0.124 Uiso 0.538(8) 1 calc R . . A 1
C40 C 0.5286(10) 0.5422(11) 0.0800(5) 0.044(4) Uani 0.503(19) 1 d . . . B 1
H40 H 0.5324 0.5389 0.0359 0.053 Uiso 0.503(19) 1 calc R . . B 1
C85 C 0.6926(7) 0.1762(7) 0.2352(5) 0.056(3) Uani 0.538(8) 1 d . U . A 1
H85A H 0.6788 0.1219 0.2295 0.067 Uiso 0.538(8) 1 calc R . . A 1
H85B H 0.6912 0.1841 0.2806 0.067 Uiso 0.538(8) 1 calc R . . A 1
C98 C 0.8882(10) 0.1337(9) 0.4741(7) 0.075(4) Uani 0.559(10) 1 d D U . D 1
H98A H 0.8402 0.1205 0.5008 0.090 Uiso 0.559(10) 1 calc R . . D 1
H98B H 0.9569 0.0933 0.4903 0.090 Uiso 0.559(10) 1 calc R . . D 1
C39 C 0.5912(11) 0.5713(12) 0.1029(6) 0.050(4) Uani 0.503(19) 1 d . . . B 1
H39 H 0.6324 0.5854 0.0737 0.059 Uiso 0.503(19) 1 calc R . . B 1
C97 C 0.8821(14) 0.1139(12) 0.4056(7) 0.104(5) Uani 0.559(10) 1 d D U . D 1
H97A H 0.9284 0.0464 0.3972 0.124 Uiso 0.559(10) 1 calc R . . D 1
H97B H 0.8129 0.1285 0.3951 0.124 Uiso 0.559(10) 1 calc R . . D 1
C86 C 0.7890(11) 0.1543(11) 0.2110(8) 0.094(4) Uani 0.538(8) 1 d . U . A 1
H86A H 0.8050 0.1136 0.1751 0.112 Uiso 0.538(8) 1 calc R . . A 1
H86B H 0.8404 0.1195 0.2434 0.112 Uiso 0.538(8) 1 calc R . . A 1
C99 C 0.8632(13) 0.2314(9) 0.4729(6) 0.093(5) Uani 0.559(10) 1 d D U . D 1
H99A H 0.8984 0.2430 0.5064 0.112 Uiso 0.559(10) 1 calc R . . D 1
H99B H 0.7899 0.2709 0.4792 0.112 Uiso 0.559(10) 1 calc R . . D 1
C71A C 0.225(2) 0.6854(15) -0.0124(6) 0.084(6) Uani 0.46(2) 1 d D U . C 1
H71A H 0.2977 0.6474 -0.0225 0.101 Uiso 0.46(2) 1 calc R . . C 1
H71B H 0.2030 0.7542 -0.0236 0.101 Uiso 0.46(2) 1 calc R . . C 1
C39A C 0.6327(12) 0.5101(15) 0.1199(6) 0.056(4) Uani 0.497(19) 1 d . . . B 2
H39A H 0.6863 0.5093 0.0944 0.067 Uiso 0.497(19) 1 calc R . . B 2
C40A C 0.5750(10) 0.4746(13) 0.0964(5) 0.051(4) Uani 0.497(19) 1 d . . . B 2
H40A H 0.5946 0.4500 0.0562 0.061 Uiso 0.497(19) 1 calc R . . B 2
C90 C 0.5999(12) 0.1894(10) -0.0077(6) 0.093(4) Uani 0.5 1 d D U . A 1
H90A H 0.6165 0.1225 -0.0152 0.112 Uiso 0.5 1 calc R . . A 1
H90B H 0.6500 0.2051 -0.0297 0.112 Uiso 0.5 1 calc R . . A 1
C92 C 0.4671(10) 0.3364(8) 0.0177(5) 0.065(3) Uani 0.5 1 d D U . A 1
H92A H 0.4924 0.3822 0.0030 0.078 Uiso 0.5 1 calc DR . . A 1
H92B H 0.3931 0.3720 0.0225 0.078 Uiso 0.5 1 calc R . . A 1
C89 C 0.5978(10) 0.2019(9) 0.0568(6) 0.077(3) Uani 0.5 1 d D U . A 1
H89A H 0.6595 0.2045 0.0679 0.093 Uiso 0.5 1 calc R . . A 1
H89B H 0.5969 0.1462 0.0806 0.093 Uiso 0.5 1 calc R . . A 1
C91 C 0.4978(12) 0.2563(10) -0.0283(6) 0.098(4) Uani 0.5 1 d D U . A 1
H91A H 0.4530 0.2261 -0.0242 0.118 Uiso 0.5 1 calc R . . A 1
H91B H 0.4977 0.2809 -0.0721 0.118 Uiso 0.5 1 calc R . . A 1
C100 C 0.8934(10) 0.2548(10) 0.4139(6) 0.083(4) Uani 0.559(10) 1 d D U . D 1
H10M H 0.9554 0.2608 0.4179 0.100 Uiso 0.559(10) 1 calc R . . D 1
H10N H 0.8403 0.3170 0.3968 0.100 Uiso 0.559(10) 1 calc R . . D 1
O12 O 0.9121(10) 0.1783(9) 0.3709(5) 0.120(4) Uani 0.559(10) 1 d D U . D 1
C70 C 0.1076(14) 0.6651(11) -0.0286(8) 0.074(4) Uani 0.54(2) 1 d D U . C 2
H70C H 0.0351 0.6972 -0.0177 0.089 Uiso 0.54(2) 1 calc R . . C 2
H70D H 0.1165 0.6644 -0.0745 0.089 Uiso 0.54(2) 1 calc R . . C 2
C71 C 0.1638(18) 0.7108(12) 0.0008(11) 0.104(6) Uani 0.54(2) 1 d D U . C 2
H71C H 0.1152 0.7671 0.0232 0.125 Uiso 0.54(2) 1 calc R . . C 2
H71D H 0.1964 0.7336 -0.0325 0.125 Uiso 0.54(2) 1 calc R . . C 2
C72 C 0.2451(16) 0.6389(13) 0.0473(8) 0.075(5) Uani 0.54(2) 1 d D U . C 2
H72C H 0.3132 0.6104 0.0281 0.090 Uiso 0.54(2) 1 calc R . . C 2
H72D H 0.2452 0.6689 0.0861 0.090 Uiso 0.54(2) 1 calc R . . C 2
C88 C 0.6736(9) 0.3185(9) 0.1931(7) 0.077(3) Uani 0.538(8) 1 d . U . A 1
H88A H 0.6588 0.3645 0.2257 0.093 Uiso 0.538(8) 1 calc R . . A 1
H88B H 0.6520 0.3544 0.1522 0.093 Uiso 0.538(8) 1 calc R . . A 1
C105 C 0.8867(9) 0.3253(9) 0.3423(9) 0.094(6) Uani 0.441(10) 1 d D U . D 2
H10A H 0.8413 0.3809 0.3655 0.140 Uiso 0.441(10) 1 calc GR . . D 2
H10B H 0.8723 0.3397 0.2977 0.140 Uiso 0.441(10) 1 calc GR . . D 2
H10C H 0.9564 0.3107 0.3493 0.140 Uiso 0.441(10) 1 calc GR . . D 2
C101 C 0.8810(12) 0.0962(13) 0.5086(8) 0.086(5) Uani 0.441(10) 1 d D U . D 2
H10D H 0.9317 0.1075 0.5282 0.129 Uiso 0.441(10) 1 calc GR . . D 2
H10E H 0.8942 0.0299 0.5187 0.129 Uiso 0.441(10) 1 calc GR . . D 2
H10F H 0.8141 0.1403 0.5242 0.129 Uiso 0.441(10) 1 calc GR . . D 2
C104 C 0.8718(13) 0.2403(11) 0.3644(10) 0.095(5) Uani 0.441(10) 1 d D U . D 2
H10G H 0.9230 0.1839 0.3432 0.114 Uiso 0.441(10) 1 calc R . . D 2
H10H H 0.8053 0.2522 0.3499 0.114 Uiso 0.441(10) 1 calc R . . D 2
C103 C 0.8770(11) 0.2133(11) 0.4343(10) 0.085(5) Uani 0.441(10) 1 d D U . D 2
H10I H 0.8157 0.2593 0.4559 0.102 Uiso 0.441(10) 1 calc R . . D 2
H10J H 0.9362 0.2135 0.4525 0.102 Uiso 0.441(10) 1 calc R . . D 2
C102 C 0.8857(12) 0.1124(11) 0.4408(9) 0.066(4) Uani 0.441(10) 1 d D U . D 2
H10K H 0.8295 0.1104 0.4201 0.079 Uiso 0.441(10) 1 calc R . . D 2
H10L H 0.9501 0.0646 0.4231 0.079 Uiso 0.441(10) 1 calc R . . D 2
C85A C 0.6831(8) 0.2012(11) 0.1598(7) 0.079(4) Uani 0.462(8) 1 d D U . A 2
H85C H 0.6624 0.2314 0.1173 0.095 Uiso 0.462(8) 1 calc R . . A 2
H85D H 0.6770 0.1413 0.1637 0.095 Uiso 0.462(8) 1 calc R . . A 2
C88A C 0.6793(7) 0.2813(10) 0.2480(7) 0.066(4) Uani 0.462(8) 1 d D U . A 2
H88C H 0.6874 0.2413 0.2871 0.079 Uiso 0.462(8) 1 calc R . . A 2
H88D H 0.6447 0.3496 0.2580 0.079 Uiso 0.462(8) 1 calc R . . A 2
C87A C 0.7796(9) 0.2566(13) 0.2180(8) 0.073(4) Uani 0.462(8) 1 d D U . A 2
H87C H 0.8340 0.2290 0.2491 0.088 Uiso 0.462(8) 1 calc R . . A 2
H87D H 0.7802 0.3133 0.1956 0.088 Uiso 0.462(8) 1 calc R . . A 2
C86A C 0.7896(8) 0.1804(12) 0.1718(7) 0.067(4) Uani 0.462(8) 1 d D U . A 2
H86C H 0.8233 0.1871 0.1325 0.081 Uiso 0.462(8) 1 calc R . . A 2
H86D H 0.8287 0.1147 0.1907 0.081 Uiso 0.462(8) 1 calc R . . A 2
O9A O 0.624(2) 0.264(3) 0.2049(17) 0.040(5) Uani 0.462(8) 1 d D U . A 2
C96 C 0.9507(17) -0.0705(16) -0.0228(10) 0.187(9) Uani 0.5 1 d D U . E 1
H96A H 0.9039 -0.0345 -0.0572 0.225 Uiso 0.5 1 calc R . . E 1
H96B H 1.0065 -0.1276 -0.0407 0.225 Uiso 0.5 1 calc R . . E 1
O11 O 1.0000 0.0000 0.0000 0.195(8) Uani 0.5 2 d DS TU P E 1
C95 C 0.8952(15) -0.1063(13) 0.0244(10) 0.164(7) Uani 0.5 1 d D U . E 1
H95A H 0.8491 -0.1238 0.0039 0.197 Uiso 0.5 1 calc DR . . E 1
H95B H 0.9422 -0.1616 0.0512 0.197 Uiso 0.5 1 calc R . . E 1
C93 C 0.8915(14) 0.0445(11) 0.0457(8) 0.165(7) Uani 0.5 1 d D U . E 1
H93A H 0.9077 0.0601 0.0861 0.198 Uiso 0.5 1 calc R . . E 1
H93B H 0.8419 0.1055 0.0250 0.198 Uiso 0.5 1 calc R . . E 1
C94 C 0.8399(12) -0.0197(12) 0.0600(8) 0.139(6) Uani 0.5 1 d D U . E 1
H94A H 0.8420 -0.0374 0.1052 0.167 Uiso 0.5 1 calc R . . E 1
H94B H 0.7687 0.0149 0.0471 0.167 Uiso 0.5 1 calc R . . E 1
C41A C 0.4910(11) 0.4692(12) 0.1230(6) 0.035(3) Uani 0.497(19) 1 d . . . B 2
H41A H 0.4682 0.4345 0.0997 0.042 Uiso 0.497(19) 1 calc R . . B 2
C38 C 0.6004(17) 0.5820(13) 0.1639(10) 0.042(5) Uani 0.503(19) 1 d . . . B 1
H38 H 0.6493 0.6018 0.1717 0.050 Uiso 0.503(19) 1 calc R . . B 1
C2AA C 0.5981(18) 0.2572(17) 0.0113(10) 0.178(9) Uani 0.5 1 d D U . F 2
H2AA H 0.5596 0.3266 0.0152 0.268 Uiso 0.5 1 calc DGR . . F 2
H2AB H 0.6531 0.2301 0.0413 0.268 Uiso 0.5 1 calc GR . . F 2
H2AC H 0.5539 0.2278 0.0199 0.268 Uiso 0.5 1 calc GR . . F 2
C1AA C 0.641(2) 0.2374(17) -0.0546(11) 0.207(9) Uani 0.5 1 d D U . F 2
H1AA H 0.6000 0.2873 -0.0866 0.249 Uiso 0.5 1 calc R . . F 2
H1AB H 0.7125 0.2231 -0.0584 0.249 Uiso 0.5 1 calc R . . F 2
C0AA C 0.6262(17) 0.1516(17) -0.0515(11) 0.171(7) Uani 0.5 1 d D U . F 2
H0AA H 0.6285 0.1269 -0.0929 0.205 Uiso 0.5 1 calc R . . F 2
H0AB H 0.5650 0.1597 -0.0278 0.205 Uiso 0.5 1 calc R . . F 2
C4AA C 0.7293(17) 0.0906(16) -0.0122(12) 0.193(9) Uani 0.5 1 d D U . F 2
H4AA H 0.7417 0.1447 -0.0034 0.232 Uiso 0.5 1 calc R . . F 2
H4AB H 0.6987 0.0788 0.0271 0.232 Uiso 0.5 1 calc R . . F 2
C5AA C 0.843(2) 0.004(2) -0.001(2) 0.272(17) Uani 0.5 1 d D U . F 2
H5AA H 0.8405 -0.0530 0.0170 0.409 Uiso 0.5 1 calc DGR . . F 2
H5AB H 0.8783 0.0243 0.0268 0.409 Uiso 0.5 1 calc GR . . F 2
H5AC H 0.8792 -0.0100 -0.0416 0.409 Uiso 0.5 1 calc GR . . F 2
O8_1 O 0.1704(2) 0.2123(2) 0.23601(14) 0.0382(7) Uani 1 1 d . . . . .
C84_1 C 0.2312(3) 0.1121(3) 0.2277(2) 0.0387(11) Uani 1 1 d . . . . .
H84A_1 H 0.2312 0.0738 0.2663 0.046 Uiso 1 1 calc R . . . .
H84B_1 H 0.3013 0.0979 0.2170 0.046 Uiso 1 1 calc R . . . .
C83_1 C 0.1846(4) 0.0891(4) 0.1745(2) 0.0532(13) Uani 1 1 d . . . . .
H83A_1 H 0.1848 0.0266 0.1831 0.064 Uiso 1 1 calc R . . . .
H83B_1 H 0.2210 0.0875 0.1347 0.064 Uiso 1 1 calc R . . . .
C81_1 C 0.0698(4) 0.2265(4) 0.2302(3) 0.0574(14) Uani 1 1 d . . . . .
H81A_1 H 0.0218 0.2955 0.2236 0.069 Uiso 1 1 calc R . . . .
H81B_1 H 0.0488 0.1997 0.2676 0.069 Uiso 1 1 calc R . . . .
C82_1 C 0.0773(4) 0.1716(4) 0.1724(3) 0.0606(15) Uani 1 1 d . . . . .
H82A_1 H 0.0276 0.1471 0.1748 0.073 Uiso 1 1 calc R . . . .
H82B_1 H 0.0664 0.2130 0.1337 0.073 Uiso 1 1 calc R . . . .


_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
Fe3 C42 2.096(4) . ?
Fe3 C45 2.026(4) . ?
Fe3 C51 2.041(4) . ?
Fe3 C46 2.044(4) . ?
Fe3 C44 2.036(4) . ?
Fe3 C43 2.059(4) . ?
Fe3 C50 2.037(4) . ?
Fe3 C49 2.038(4) . ?
Fe3 C47 2.040(4) . ?
Fe3 C48 2.043(4) . ?
Fe2 C26 2.054(4) . ?
Fe2 C25 2.097(4) . ?
Fe2 C29 2.044(4) . ?
Fe2 C27 2.037(4) . ?
Fe2 C28 2.035(4) . ?
Fe2 C31 2.046(4) . ?
Fe2 C32 2.046(4) . ?
Fe2 C30 2.051(4) . ?
Fe2 C34 2.046(4) . ?
Fe2 C33 2.046(4) . ?
Fe4 C59 2.111(4) . ?
Fe4 C60 2.062(4) . ?
Fe4 C63 2.046(4) . ?
Fe4 C64 2.059(5) . ?
Fe4 C65 2.041(5) . ?
Fe4 C61 2.031(5) . ?
Fe4 C62 2.020(5) . ?
Fe4 C66 2.044(5) . ?
Fe4 C67 2.051(4) . ?
Fe4 C68 2.046(5) . ?
Fe1 C12 2.056(4) . ?
Fe1 C8 2.101(4) . ?
Fe1 C14 2.047(5) . ?
Fe1 C13 2.040(5) . ?
Fe1 C11 2.039(5) . ?
Fe1 C9 2.040(5) . ?
Fe1 C10 2.030(5) . ?
Fe1 C17 2.045(5) . ?
Fe1 C15 2.031(5) . ?
Fe1 C16 2.039(5) . ?
Na2 O1 2.426(3) . ?
Na2 O2 2.401(3) . ?
Na2 O7 2.392(3) . ?
Na2 O3 2.342(3) . ?
Na2 N3 2.428(3) . ?
Na2 N1 2.651(3) . ?
Na3 O1 2.323(3) . ?
Na3 O2 2.295(3) . ?
Na3 O4 2.385(3) . ?
Na3 N2 2.437(3) . ?
Na3 O8_1 2.363(3) . ?
Na1 O1 2.371(3) . ?
Na1 O3 2.378(3) . ?
Na1 O4 2.376(3) . ?
Na1 O6 2.463(3) . ?
Na1 N1 2.598(3) . ?
Na1 O5 2.358(4) . ?
Na4 O2 2.341(4) . ?
Na4 O3 2.377(3) . ?
Na4 O4 2.381(3) . ?
Na4 O9 2.32(2) . ?
Na4 N4 2.490(4) . ?
Na4 O10 2.759(7) . ?
Na4 O9A 2.37(3) . ?
O1 C1 1.280(4) . ?
O2 C18 1.279(5) . ?
O7 C80 1.453(4) . ?
O7 C77 1.445(5) . ?
O3 C35 1.268(5) . ?
O4 C52 1.271(5) . ?
O9 C85 1.31(4) . ?
O9 C88 1.55(4) . ?
N2 C25 1.401(5) . ?
N2 C19 1.321(5) . ?
N3 C42 1.403(5) . ?
N3 C36 1.307(5) . ?
N4 C59 1.407(5) . ?
N4 C53 1.312(5) . ?
O6 C73 1.432(6) . ?
O6 C76 1.429(6) . ?
N1 C2 1.320(5) . ?
N1 C8 1.408(5) . ?
O5 C69 1.430(6) . ?
O5 C72A 1.476(18) . ?
O5 C72 1.421(17) . ?
C1 C2 1.498(5) . ?
C1 C7 1.401(5) . ?
C42 C46 1.434(5) . ?
C42 C43 1.428(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.440(5) . ?
C26 C27 1.417(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.413(5) . ?
C45 C44 1.428(6) . ?
C25 C29 1.425(5) . ?
C2 C3 1.429(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.415(6) . ?
C19 C18 1.504(5) . ?
C19 C20 1.425(5) . ?
C59 C60 1.425(6) . ?
C59 C63 1.440(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.417(6) . ?
C51 C47 1.425(6) . ?
C46 H46 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.423(5) . ?
C18 C24 1.411(5) . ?
C12 H12 0.9500 . ?
C12 C8 1.435(6) . ?
C12 C11 1.419(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.404(5) . ?
C43 H43 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.412(6) . ?
C53 C52 1.509(6) . ?
C53 C54 1.437(6) . ?
C8 C9 1.431(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.370(5) . ?
C21 C22 1.397(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(6) . ?
C36 C37 1.441(6) . ?
C36 C35 1.501(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C79 1.513(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.419(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.417(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.422(5) . ?
C28 H28 0.9500 . ?
C52 C58 1.395(6) . ?
C20 H20 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.365(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.422(6) . ?
C31 C30 1.419(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.417(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.425(6) . ?
C4 H4 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.504(6) . ?
C48 H48 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38A 1.30(2) . ?
C37 C38 1.49(2) . ?
C63 H63 0.9500 . ?
C63 C62 1.409(6) . ?
C23 H23 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C78 1.515(6) . ?
C30 H30 0.9500 . ?
C30 C34 1.409(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.424(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.404(7) . ?
C64 C68 1.429(6) . ?
C33 H33 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.412(6) . ?
C14 C15 1.411(6) . ?
C35 C41 1.505(14) . ?
C35 C41A 1.384(13) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C65 H65 0.9500 . ?
C65 C66 1.407(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.420(7) . ?
C13 H13 0.9500 . ?
C13 C17 1.408(7) . ?
C62 H62 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.421(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.428(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.406(7) . ?
C10 H10 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.399(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.405(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.416(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.419(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(8) . ?
C16 H16 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 H69C 0.9900 . ?
C69 H69D 0.9900 . ?
C69 C70A 1.560(17) . ?
C69 C70 1.513(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.525(8) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.42(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.483(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.478(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C57 H57 0.9500 . ?
C57 C56 1.386(8) . ?
C56 H56 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.388(15) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C72A C71A 1.507(15) . ?
O10 C92 1.406(13) . ?
O10 C89 1.428(14) . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
C70A C71A 1.515(16) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C86 1.44(2) . ?
C87 C88 1.56(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.350(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.409(17) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C97 1.544(14) . ?
C98 C99 1.406(13) . ?
C39 H39 0.9500 . ?
C39 C38 1.36(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 O12 1.443(14) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.410(14) . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C39A H39A 0.9500 . ?
C39A C40A 1.366(16) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.401(16) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C89 1.410(18) . ?
C90 C91 1.468(15) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C91 1.546(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C100 H10M 0.9900 . ?
C100 H10N 0.9900 . ?
C100 O12 1.489(13) . ?
C70 H70C 0.9900 . ?
C70 H70D 0.9900 . ?
C70 C71 1.524(15) . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C71 C72 1.560(16) . ?
C72 H72C 0.9900 . ?
C72 H72D 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C105 C104 1.503(15) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 C102 1.464(16) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 C103 1.526(17) . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C103 C102 1.534(15) . ?
C102 H10K 0.9900 . ?
C102 H10L 0.9900 . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C86A 1.511(13) . ?
C85A O9A 1.397(19) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C88A C87A 1.499(13) . ?
C88A O9A 1.403(19) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C87A C86A 1.566(15) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 O11 1.710(15) . ?
C96 C95 1.527(17) . ?
O11 C96 1.710(15) 2_755 ?
O11 C93 1.735(15) . ?
O11 C93 1.735(15) 2_755 ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C94 1.477(16) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.548(17) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C41A H41A 0.9500 . ?
C38 H38 0.9500 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C2AA C1AA 1.521(13) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA C0AA 1.471(13) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C4AA 1.630(13) . ?
C4AA H4AA 0.9900 . ?
C4AA H4AB 0.9900 . ?
C4AA C5AA 1.630(18) . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?
O8_1 C84_1 1.432(5) . ?
O8_1 C81_1 1.434(6) . ?
C84_1 H84A_1 0.9900 . ?
C84_1 H84B_1 0.9900 . ?
C84_1 C83_1 1.518(6) . ?
C83_1 H83A_1 0.9900 . ?
C83_1 H83B_1 0.9900 . ?
C83_1 C82_1 1.531(7) . ?
C81_1 H81A_1 0.9900 . ?
C81_1 H81B_1 0.9900 . ?
C81_1 C82_1 1.537(7) . ?
C82_1 H82A_1 0.9900 . ?
C82_1 H82B_1 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C45 Fe3 C42 68.35(15) . . ?
C45 Fe3 C51 154.01(17) . . ?
C45 Fe3 C46 40.64(15) . . ?
C45 Fe3 C44 41.16(16) . . ?
C45 Fe3 C43 68.65(16) . . ?
C45 Fe3 C50 118.31(17) . . ?
C45 Fe3 C49 105.31(17) . . ?
C45 Fe3 C47 162.31(16) . . ?
C45 Fe3 C48 124.05(16) . . ?
C51 Fe3 C42 109.58(16) . . ?
C51 Fe3 C46 120.68(16) . . ?
C51 Fe3 C43 127.58(17) . . ?
C51 Fe3 C48 68.58(17) . . ?
C46 Fe3 C42 40.52(14) . . ?
C46 Fe3 C43 68.11(15) . . ?
C44 Fe3 C42 68.16(15) . . ?
C44 Fe3 C51 164.17(17) . . ?
C44 Fe3 C46 68.54(16) . . ?
C44 Fe3 C43 40.67(15) . . ?
C44 Fe3 C50 153.35(17) . . ?
C44 Fe3 C49 118.65(17) . . ?
C44 Fe3 C47 125.99(17) . . ?
C44 Fe3 C48 106.85(16) . . ?
C43 Fe3 C42 40.19(14) . . ?
C50 Fe3 C42 126.62(16) . . ?
C50 Fe3 C51 40.66(18) . . ?
C50 Fe3 C46 107.16(16) . . ?
C50 Fe3 C43 164.20(16) . . ?
C50 Fe3 C49 40.54(17) . . ?
C50 Fe3 C47 68.41(17) . . ?
C50 Fe3 C48 68.33(17) . . ?
C49 Fe3 C42 162.37(16) . . ?
C49 Fe3 C51 68.47(18) . . ?
C49 Fe3 C46 124.18(16) . . ?
C49 Fe3 C43 154.65(16) . . ?
C49 Fe3 C47 68.42(17) . . ?
C49 Fe3 C48 40.70(16) . . ?
C47 Fe3 C42 122.40(16) . . ?
C47 Fe3 C51 40.87(16) . . ?
C47 Fe3 C46 156.45(16) . . ?
C47 Fe3 C43 109.51(16) . . ?
C47 Fe3 C48 40.63(16) . . ?
C48 Fe3 C42 156.39(16) . . ?
C48 Fe3 C46 161.25(16) . . ?
C48 Fe3 C43 121.03(16) . . ?
C26 Fe2 C25 40.58(14) . . ?
C29 Fe2 C26 67.86(15) . . ?
C29 Fe2 C25 40.24(15) . . ?
C29 Fe2 C31 158.33(16) . . ?
C29 Fe2 C32 121.52(16) . . ?
C29 Fe2 C30 158.72(17) . . ?
C29 Fe2 C34 122.18(17) . . ?
C29 Fe2 C33 106.08(17) . . ?
C27 Fe2 C26 40.54(15) . . ?
C27 Fe2 C25 68.37(15) . . ?
C27 Fe2 C29 68.21(16) . . ?
C27 Fe2 C31 125.40(16) . . ?
C27 Fe2 C32 162.10(16) . . ?
C27 Fe2 C30 108.31(17) . . ?
C27 Fe2 C34 121.32(18) . . ?
C27 Fe2 C33 156.24(17) . . ?
C28 Fe2 C26 68.38(15) . . ?
C28 Fe2 C25 68.37(15) . . ?
C28 Fe2 C29 40.60(16) . . ?
C28 Fe2 C27 40.88(15) . . ?
C28 Fe2 C31 160.60(17) . . ?
C28 Fe2 C32 155.97(16) . . ?
C28 Fe2 C30 122.98(17) . . ?
C28 Fe2 C34 105.68(17) . . ?
C28 Fe2 C33 119.80(17) . . ?
C31 Fe2 C26 110.23(16) . . ?
C31 Fe2 C25 124.07(16) . . ?
C31 Fe2 C32 40.68(16) . . ?
C31 Fe2 C30 40.54(17) . . ?
C31 Fe2 C34 68.01(18) . . ?
C31 Fe2 C33 68.22(17) . . ?
C32 Fe2 C26 125.67(16) . . ?
C32 Fe2 C25 108.42(16) . . ?
C32 Fe2 C30 68.28(17) . . ?
C32 Fe2 C34 68.25(18) . . ?
C32 Fe2 C33 40.51(16) . . ?
C30 Fe2 C26 124.08(17) . . ?
C30 Fe2 C25 159.91(16) . . ?
C34 Fe2 C26 158.12(17) . . ?
C34 Fe2 C25 158.76(17) . . ?
C34 Fe2 C30 40.24(18) . . ?
C33 Fe2 C26 160.67(17) . . ?
C33 Fe2 C25 123.09(17) . . ?
C33 Fe2 C30 68.17(18) . . ?
C33 Fe2 C34 40.73(18) . . ?
C60 Fe4 C59 39.91(16) . . ?
C63 Fe4 C59 40.49(15) . . ?
C63 Fe4 C60 67.84(17) . . ?
C63 Fe4 C64 122.14(19) . . ?
C63 Fe4 C67 128.58(19) . . ?
C64 Fe4 C59 112.34(18) . . ?
C64 Fe4 C60 130.10(18) . . ?
C65 Fe4 C59 120.80(17) . . ?
C65 Fe4 C60 108.65(19) . . ?
C65 Fe4 C63 155.00(19) . . ?
C65 Fe4 C64 40.1(2) . . ?
C65 Fe4 C66 40.29(19) . . ?
C65 Fe4 C67 67.64(19) . . ?
C65 Fe4 C68 67.8(2) . . ?
C61 Fe4 C59 68.06(17) . . ?
C61 Fe4 C60 40.74(18) . . ?
C61 Fe4 C63 68.43(19) . . ?
C61 Fe4 C64 165.28(19) . . ?
C61 Fe4 C65 126.2(2) . . ?
C61 Fe4 C66 104.5(2) . . ?
C61 Fe4 C67 114.8(2) . . ?
C61 Fe4 C68 149.73(19) . . ?
C62 Fe4 C59 68.20(17) . . ?
C62 Fe4 C60 68.45(19) . . ?
C62 Fe4 C63 40.55(18) . . ?
C62 Fe4 C64 153.6(2) . . ?
C62 Fe4 C65 163.4(2) . . ?
C62 Fe4 C61 41.04(19) . . ?
C62 Fe4 C66 125.1(2) . . ?
C62 Fe4 C67 106.0(2) . . ?
C62 Fe4 C68 117.97(19) . . ?
C66 Fe4 C59 151.58(18) . . ?
C66 Fe4 C60 116.65(19) . . ?
C66 Fe4 C63 164.28(19) . . ?
C66 Fe4 C64 67.8(2) . . ?
C66 Fe4 C67 40.17(19) . . ?
C66 Fe4 C68 67.9(2) . . ?
C67 Fe4 C59 168.19(18) . . ?
C67 Fe4 C60 149.02(19) . . ?
C67 Fe4 C64 68.0(2) . . ?
C68 Fe4 C59 132.12(19) . . ?
C68 Fe4 C60 169.15(19) . . ?
C68 Fe4 C63 110.68(19) . . ?
C68 Fe4 C64 40.75(18) . . ?
C68 Fe4 C67 40.4(2) . . ?
C12 Fe1 C8 40.37(16) . . ?
C14 Fe1 C12 127.34(16) . . ?
C14 Fe1 C8 109.54(16) . . ?
C13 Fe1 C12 107.19(18) . . ?
C13 Fe1 C8 119.54(17) . . ?
C13 Fe1 C14 40.44(18) . . ?
C13 Fe1 C17 40.33(19) . . ?
C11 Fe1 C12 40.56(17) . . ?
C11 Fe1 C8 68.47(17) . . ?
C11 Fe1 C14 163.35(19) . . ?
C11 Fe1 C13 125.0(2) . . ?
C11 Fe1 C9 68.7(2) . . ?
C11 Fe1 C17 105.6(2) . . ?
C11 Fe1 C16 117.7(2) . . ?
C9 Fe1 C12 67.96(18) . . ?
C9 Fe1 C8 40.40(16) . . ?
C9 Fe1 C14 121.23(19) . . ?
C9 Fe1 C13 154.38(18) . . ?
C9 Fe1 C17 164.78(19) . . ?
C10 Fe1 C12 68.27(19) . . ?
C10 Fe1 C8 68.57(17) . . ?
C10 Fe1 C14 155.2(2) . . ?
C10 Fe1 C13 162.7(2) . . ?
C10 Fe1 C11 40.9(2) . . ?
C10 Fe1 C9 41.09(18) . . ?
C10 Fe1 C17 125.6(2) . . ?
C10 Fe1 C15 120.3(2) . . ?
C10 Fe1 C16 107.8(2) . . ?
C17 Fe1 C12 117.6(2) . . ?
C17 Fe1 C8 152.3(2) . . ?
C17 Fe1 C14 68.0(2) . . ?
C15 Fe1 C12 165.69(18) . . ?
C15 Fe1 C8 129.01(19) . . ?
C15 Fe1 C14 40.50(18) . . ?
C15 Fe1 C13 68.1(2) . . ?
C15 Fe1 C11 153.25(19) . . ?
C15 Fe1 C9 110.0(2) . . ?
C15 Fe1 C17 68.2(2) . . ?
C15 Fe1 C16 40.8(2) . . ?
C16 Fe1 C12 151.5(2) . . ?
C16 Fe1 C8 166.7(2) . . ?
C16 Fe1 C14 68.1(2) . . ?
C16 Fe1 C13 67.8(2) . . ?
C16 Fe1 C9 128.6(2) . . ?
C16 Fe1 C17 40.2(2) . . ?
O1 Na2 N3 158.73(11) . . ?
O1 Na2 N1 61.13(9) . . ?
O2 Na2 O1 79.98(9) . . ?
O2 Na2 N3 107.24(11) . . ?
O2 Na2 N1 139.05(11) . . ?
O7 Na2 O1 86.44(10) . . ?
O7 Na2 O2 94.46(10) . . ?
O7 Na2 N3 112.31(11) . . ?
O7 Na2 N1 95.36(11) . . ?
O3 Na2 O1 95.41(10) . . ?
O3 Na2 O2 83.20(11) . . ?
O3 Na2 O7 176.71(11) . . ?
O3 Na2 N3 66.38(10) . . ?
O3 Na2 N1 87.92(10) . . ?
N3 Na2 N1 105.43(11) . . ?
O1 Na3 O4 83.43(10) . . ?
O1 Na3 N2 117.52(11) . . ?
O1 Na3 O8_1 110.84(11) . . ?
O2 Na3 O1 84.43(10) . . ?
O2 Na3 O4 92.97(11) . . ?
O2 Na3 N2 66.52(10) . . ?
O2 Na3 O8_1 162.64(12) . . ?
O4 Na3 N2 147.28(12) . . ?
O8_1 Na3 O4 96.86(11) . . ?
O8_1 Na3 N2 98.11(11) . . ?
O1 Na1 O3 95.93(10) . . ?
O1 Na1 O4 82.57(10) . . ?
O1 Na1 O6 84.07(10) . . ?
O1 Na1 N1 62.61(10) . . ?
O3 Na1 O6 176.07(12) . . ?
O3 Na1 N1 88.42(10) . . ?
O4 Na1 O3 83.96(10) . . ?
O4 Na1 O6 99.93(12) . . ?
O4 Na1 N1 143.36(11) . . ?
O6 Na1 N1 88.09(11) . . ?
O5 Na1 O1 161.43(13) . . ?
O5 Na1 O3 97.67(12) . . ?
O5 Na1 O4 111.36(13) . . ?
O5 Na1 O6 81.50(13) . . ?
O5 Na1 N1 105.15(13) . . ?
O2 Na4 O3 83.75(11) . . ?
O2 Na4 O4 91.91(11) . . ?
O2 Na4 N4 97.57(12) . . ?
O2 Na4 O10 173.28(19) . . ?
O2 Na4 O9A 108.6(8) . . ?
O3 Na4 O4 83.89(10) . . ?
O3 Na4 N4 148.24(12) . . ?
O3 Na4 O10 94.87(18) . . ?
O4 Na4 N4 64.36(11) . . ?
O4 Na4 O10 81.40(18) . . ?
O9 Na4 O2 106.9(7) . . ?
O9 Na4 O3 108.2(10) . . ?
O9 Na4 O4 158.4(4) . . ?
O9 Na4 N4 101.8(9) . . ?
O9 Na4 O10 79.8(7) . . ?
N4 Na4 O10 80.13(17) . . ?
O9A Na4 O3 104.5(12) . . ?
O9A Na4 O4 158.4(6) . . ?
O9A Na4 N4 105.0(11) . . ?
Na3 O1 Na2 96.77(10) . . ?
Na3 O1 Na1 97.48(10) . . ?
Na1 O1 Na2 80.04(9) . . ?
C1 O1 Na2 107.5(2) . . ?
C1 O1 Na3 141.4(2) . . ?
C1 O1 Na1 115.7(2) . . ?
Na3 O2 Na2 98.24(11) . . ?
Na3 O2 Na4 86.09(11) . . ?
Na4 O2 Na2 96.07(11) . . ?
C18 O2 Na2 122.4(2) . . ?
C18 O2 Na3 123.6(2) . . ?
C18 O2 Na4 121.9(2) . . ?
C80 O7 Na2 118.8(2) . . ?
C77 O7 Na2 131.1(2) . . ?
C77 O7 C80 108.4(3) . . ?
Na2 O3 Na1 81.62(9) . . ?
Na2 O3 Na4 96.68(11) . . ?
Na4 O3 Na1 95.76(10) . . ?
C35 O3 Na2 122.2(2) . . ?
C35 O3 Na1 142.9(3) . . ?
C35 O3 Na4 107.6(3) . . ?
Na1 O4 Na3 95.66(10) . . ?
Na1 O4 Na4 95.72(11) . . ?
Na4 O4 Na3 83.21(11) . . ?
C52 O4 Na3 119.4(3) . . ?
C52 O4 Na1 136.5(3) . . ?
C52 O4 Na4 112.2(2) . . ?
C85 O9 Na4 132(3) . . ?
C85 O9 C88 103.5(16) . . ?
C88 O9 Na4 124(2) . . ?
C25 N2 Na3 116.1(2) . . ?
C19 N2 Na3 118.8(2) . . ?
C19 N2 C25 123.9(3) . . ?
C42 N3 Na2 117.2(2) . . ?
C36 N3 Na2 120.0(2) . . ?
C36 N3 C42 122.5(3) . . ?
C59 N4 Na4 114.3(3) . . ?
C53 N4 Na4 111.2(2) . . ?
C53 N4 C59 123.9(3) . . ?
C73 O6 Na1 126.7(3) . . ?
C76 O6 Na1 121.5(3) . . ?
C76 O6 C73 108.3(4) . . ?
Na1 N1 Na2 71.98(9) . . ?
C2 N1 Na2 102.8(2) . . ?
C2 N1 Na1 109.0(2) . . ?
C2 N1 C8 124.0(3) . . ?
C8 N1 Na2 122.0(2) . . ?
C8 N1 Na1 115.3(2) . . ?
C69 O5 Na1 127.2(3) . . ?
C69 O5 C72A 106.1(8) . . ?
C72A O5 Na1 118.4(6) . . ?
C72 O5 Na1 122.2(7) . . ?
C72 O5 C69 110.3(7) . . ?
O1 C1 C2 116.8(3) . . ?
O1 C1 C7 118.3(3) . . ?
C7 C1 C2 124.9(3) . . ?
N3 C42 Fe3 135.5(3) . . ?
N3 C42 C46 121.5(3) . . ?
N3 C42 C43 131.1(3) . . ?
C46 C42 Fe3 67.8(2) . . ?
C43 C42 Fe3 68.5(2) . . ?
C43 C42 C46 106.8(3) . . ?
Fe2 C26 H26 125.6 . . ?
C25 C26 Fe2 71.3(2) . . ?
C25 C26 H26 125.6 . . ?
C27 C26 Fe2 69.1(2) . . ?
C27 C26 H26 125.6 . . ?
C27 C26 C25 108.8(3) . . ?
Fe3 C45 H45 125.4 . . ?
C46 C45 Fe3 70.4(2) . . ?
C46 C45 H45 126.0 . . ?
C46 C45 C44 107.9(3) . . ?
C44 C45 Fe3 69.8(2) . . ?
C44 C45 H45 126.0 . . ?
N2 C25 Fe2 135.5(3) . . ?
N2 C25 C26 131.6(3) . . ?
N2 C25 C29 121.8(3) . . ?
C26 C25 Fe2 68.1(2) . . ?
C29 C25 Fe2 67.9(2) . . ?
C29 C25 C26 105.9(3) . . ?
N1 C2 C1 112.9(3) . . ?
N1 C2 C3 123.7(3) . . ?
C3 C2 C1 123.4(3) . . ?
Fe2 C29 H29 125.1 . . ?
C25 C29 Fe2 71.9(2) . . ?
C25 C29 H29 125.2 . . ?
C28 C29 Fe2 69.4(2) . . ?
C28 C29 C25 109.7(3) . . ?
C28 C29 H29 125.2 . . ?
N2 C19 C18 113.0(3) . . ?
N2 C19 C20 124.0(4) . . ?
C20 C19 C18 123.0(3) . . ?
N4 C59 Fe4 137.5(3) . . ?
N4 C59 C60 120.8(3) . . ?
N4 C59 C63 131.9(4) . . ?
C60 C59 Fe4 68.2(2) . . ?
C60 C59 C63 106.3(4) . . ?
C63 C59 Fe4 67.3(2) . . ?
Fe3 C51 H51 126.3 . . ?
C50 C51 Fe3 69.5(2) . . ?
C50 C51 H51 126.3 . . ?
C50 C51 C47 107.5(4) . . ?
C47 C51 Fe3 69.5(2) . . ?
C47 C51 H51 126.3 . . ?
Fe3 C46 H46 125.3 . . ?
C42 C46 Fe3 71.7(2) . . ?
C42 C46 H46 125.6 . . ?
C45 C46 Fe3 69.0(2) . . ?
C45 C46 C42 108.9(3) . . ?
C45 C46 H46 125.6 . . ?
Fe3 C44 H44 125.9 . . ?
C45 C44 Fe3 69.0(2) . . ?
C45 C44 H44 126.1 . . ?
C43 C44 Fe3 70.5(2) . . ?
C43 C44 C45 107.8(3) . . ?
C43 C44 H44 126.1 . . ?
O2 C18 C19 116.9(3) . . ?
O2 C18 C24 118.4(4) . . ?
C24 C18 C19 124.7(3) . . ?
Fe1 C12 H12 125.7 . . ?
C8 C12 Fe1 71.5(2) . . ?
C8 C12 H12 125.3 . . ?
C11 C12 Fe1 69.1(3) . . ?
C11 C12 H12 125.3 . . ?
C11 C12 C8 109.4(4) . . ?
C1 C7 H7 113.7 . . ?
C1 C7 C6 132.7(4) . . ?
C6 C7 H7 113.7 . . ?
Fe3 C43 H43 125.8 . . ?
C42 C43 Fe3 71.3(2) . . ?
C42 C43 H43 125.7 . . ?
C44 C43 Fe3 68.8(2) . . ?
C44 C43 C42 108.6(3) . . ?
C44 C43 H43 125.7 . . ?
Fe3 C50 H50 126.2 . . ?
C51 C50 Fe3 69.8(2) . . ?
C51 C50 H50 125.8 . . ?
C49 C50 Fe3 69.8(2) . . ?
C49 C50 C51 108.5(4) . . ?
C49 C50 H50 125.8 . . ?
N4 C53 C52 112.5(3) . . ?
N4 C53 C54 124.2(4) . . ?
C54 C53 C52 123.2(4) . . ?
N1 C8 Fe1 134.8(3) . . ?
N1 C8 C12 120.9(4) . . ?
N1 C8 C9 132.6(4) . . ?
C12 C8 Fe1 68.1(2) . . ?
C9 C8 Fe1 67.5(2) . . ?
C9 C8 C12 106.0(4) . . ?
C20 C21 H21 114.9 . . ?
C20 C21 C22 130.3(4) . . ?
C22 C21 H21 114.9 . . ?
C2 C3 H3 113.7 . . ?
C4 C3 C2 132.7(4) . . ?
C4 C3 H3 113.7 . . ?
N3 C36 C37 123.6(4) . . ?
N3 C36 C35 113.3(3) . . ?
C37 C36 C35 123.1(4) . . ?
C18 C24 H24 113.6 . . ?
C23 C24 C18 132.8(4) . . ?
C23 C24 H24 113.6 . . ?
O7 C80 H80A 110.5 . . ?
O7 C80 H80B 110.5 . . ?
O7 C80 C79 106.2(3) . . ?
H80A C80 H80B 108.7 . . ?
C79 C80 H80A 110.5 . . ?
C79 C80 H80B 110.5 . . ?
Fe3 C49 H49 126.1 . . ?
C50 C49 Fe3 69.7(2) . . ?
C50 C49 H49 126.0 . . ?
C50 C49 C48 108.1(4) . . ?
C48 C49 Fe3 69.8(2) . . ?
C48 C49 H49 126.0 . . ?
Fe3 C47 H47 126.2 . . ?
C51 C47 Fe3 69.6(2) . . ?
C51 C47 H47 126.0 . . ?
C48 C47 Fe3 69.8(2) . . ?
C48 C47 C51 108.1(4) . . ?
C48 C47 H47 126.0 . . ?
Fe2 C27 H27 125.7 . . ?
C26 C27 Fe2 70.4(2) . . ?
C26 C27 H27 126.0 . . ?
C26 C27 C28 108.1(3) . . ?
C28 C27 Fe2 69.5(2) . . ?
C28 C27 H27 126.0 . . ?
Fe2 C28 H28 125.7 . . ?
C29 C28 Fe2 70.0(2) . . ?
C29 C28 C27 107.5(3) . . ?
C29 C28 H28 126.3 . . ?
C27 C28 Fe2 69.6(2) . . ?
C27 C28 H28 126.3 . . ?
O4 C52 C53 117.1(4) . . ?
O4 C52 C58 118.6(4) . . ?
C58 C52 C53 124.2(4) . . ?
C19 C20 H20 113.4 . . ?
C21 C20 C19 133.1(4) . . ?
C21 C20 H20 113.4 . . ?
C7 C6 H6 115.2 . . ?
C5 C6 C7 129.7(4) . . ?
C5 C6 H6 115.2 . . ?
Fe2 C31 H31 126.0 . . ?
C32 C31 Fe2 69.7(2) . . ?
C32 C31 H31 126.0 . . ?
C30 C31 Fe2 69.9(2) . . ?
C30 C31 H31 126.0 . . ?
C30 C31 C32 108.1(4) . . ?
C53 C54 H54 113.7 . . ?
C55 C54 C53 132.6(4) . . ?
C55 C54 H54 113.7 . . ?
Fe2 C32 H32 126.1 . . ?
C31 C32 Fe2 69.6(2) . . ?
C31 C32 H32 126.1 . . ?
C33 C32 Fe2 69.8(2) . . ?
C33 C32 C31 107.9(4) . . ?
C33 C32 H32 126.1 . . ?
C21 C22 H22 117.0 . . ?
C23 C22 C21 125.9(4) . . ?
C23 C22 H22 117.0 . . ?
C6 C5 H5 116.8 . . ?
C6 C5 C4 126.5(4) . . ?
C4 C5 H5 116.8 . . ?
Fe4 C60 H60 125.7 . . ?
C59 C60 Fe4 71.9(2) . . ?
C59 C60 H60 125.5 . . ?
C59 C60 C61 108.9(4) . . ?
C61 C60 Fe4 68.5(3) . . ?
C61 C60 H60 125.5 . . ?
C3 C4 C5 130.2(4) . . ?
C3 C4 H4 114.9 . . ?
C5 C4 H4 114.9 . . ?
O7 C77 H77A 110.6 . . ?
O7 C77 H77B 110.6 . . ?
O7 C77 C78 105.7(3) . . ?
H77A C77 H77B 108.7 . . ?
C78 C77 H77A 110.6 . . ?
C78 C77 H77B 110.6 . . ?
Fe3 C48 H48 126.5 . . ?
C49 C48 Fe3 69.5(2) . . ?
C49 C48 H48 126.1 . . ?
C47 C48 Fe3 69.6(2) . . ?
C47 C48 C49 107.9(4) . . ?
C47 C48 H48 126.1 . . ?
C36 C37 H37 113.6 . . ?
C36 C37 C38 130.2(10) . . ?
C38A C37 C36 132.8(10) . . ?
C38A C37 H37 113.6 . . ?
Fe4 C63 H63 125.1 . . ?
C59 C63 Fe4 72.2(2) . . ?
C59 C63 H63 125.6 . . ?
C62 C63 Fe4 68.7(3) . . ?
C62 C63 C59 108.9(4) . . ?
C62 C63 H63 125.6 . . ?
C24 C23 H23 115.1 . . ?
C22 C23 C24 129.8(4) . . ?
C22 C23 H23 115.1 . . ?
C80 C79 H79A 111.3 . . ?
C80 C79 H79B 111.3 . . ?
C80 C79 C78 102.5(3) . . ?
H79A C79 H79B 109.2 . . ?
C78 C79 H79A 111.3 . . ?
C78 C79 H79B 111.3 . . ?
Fe2 C30 H30 126.3 . . ?
C31 C30 Fe2 69.5(2) . . ?
C31 C30 H30 126.0 . . ?
C34 C30 Fe2 69.7(3) . . ?
C34 C30 C31 108.0(4) . . ?
C34 C30 H30 126.0 . . ?
Fe2 C34 H34 126.0 . . ?
C30 C34 Fe2 70.1(2) . . ?
C30 C34 H34 125.9 . . ?
C30 C34 C33 108.3(4) . . ?
C33 C34 Fe2 69.6(2) . . ?
C33 C34 H34 125.9 . . ?
Fe4 C64 H64 126.7 . . ?
C65 C64 Fe4 69.3(3) . . ?
C65 C64 H64 126.4 . . ?
C65 C64 C68 107.2(5) . . ?
C68 C64 Fe4 69.1(3) . . ?
C68 C64 H64 126.4 . . ?
Fe2 C33 H33 126.1 . . ?
C32 C33 Fe2 69.7(2) . . ?
C32 C33 C34 107.8(4) . . ?
C32 C33 H33 126.1 . . ?
C34 C33 Fe2 69.6(2) . . ?
C34 C33 H33 126.1 . . ?
Fe1 C14 H14 126.7 . . ?
C13 C14 Fe1 69.5(3) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 Fe1 69.2(3) . . ?
C15 C14 H14 126.2 . . ?
C15 C14 C13 107.7(4) . . ?
O3 C35 C36 117.8(4) . . ?
O3 C35 C41 118.6(6) . . ?
O3 C35 C41A 115.6(7) . . ?
C36 C35 C41 121.5(6) . . ?
C41A C35 C36 124.5(6) . . ?
C77 C78 C79 101.4(3) . . ?
C77 C78 H78A 111.5 . . ?
C77 C78 H78B 111.5 . . ?
C79 C78 H78A 111.5 . . ?
C79 C78 H78B 111.5 . . ?
H78A C78 H78B 109.3 . . ?
Fe4 C65 H65 125.4 . . ?
C64 C65 Fe4 70.7(3) . . ?
C64 C65 H65 125.5 . . ?
C64 C65 C66 108.9(4) . . ?
C66 C65 Fe4 70.0(3) . . ?
C66 C65 H65 125.5 . . ?
Fe4 C61 H61 125.5 . . ?
C60 C61 Fe4 70.8(3) . . ?
C60 C61 H61 126.2 . . ?
C62 C61 Fe4 69.1(3) . . ?
C62 C61 C60 107.6(4) . . ?
C62 C61 H61 126.2 . . ?
Fe1 C13 H13 125.8 . . ?
C14 C13 Fe1 70.0(3) . . ?
C14 C13 H13 125.8 . . ?
C17 C13 Fe1 70.0(3) . . ?
C17 C13 C14 108.4(5) . . ?
C17 C13 H13 125.8 . . ?
Fe4 C62 H62 125.1 . . ?
C63 C62 Fe4 70.7(3) . . ?
C63 C62 C61 108.2(4) . . ?
C63 C62 H62 125.9 . . ?
C61 C62 Fe4 69.9(3) . . ?
C61 C62 H62 125.9 . . ?
Fe1 C11 H11 125.8 . . ?
C12 C11 Fe1 70.4(3) . . ?
C12 C11 H11 126.2 . . ?
C12 C11 C10 107.7(4) . . ?
C10 C11 Fe1 69.2(3) . . ?
C10 C11 H11 126.2 . . ?
Fe1 C9 H9 124.9 . . ?
C8 C9 Fe1 72.1(2) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 Fe1 69.1(3) . . ?
C10 C9 C8 109.0(4) . . ?
C10 C9 H9 125.5 . . ?
Fe4 C66 H66 125.7 . . ?
C65 C66 Fe4 69.7(3) . . ?
C65 C66 H66 126.0 . . ?
C67 C66 Fe4 70.2(3) . . ?
C67 C66 C65 108.1(5) . . ?
C67 C66 H66 126.0 . . ?
Fe1 C10 H10 125.8 . . ?
C11 C10 Fe1 69.9(3) . . ?
C11 C10 C9 107.8(4) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 Fe1 69.8(3) . . ?
C9 C10 H10 126.1 . . ?
C52 C58 H58 113.3 . . ?
C52 C58 C57 133.4(5) . . ?
C57 C58 H58 113.3 . . ?
Fe1 C17 H17 126.2 . . ?
C13 C17 Fe1 69.7(3) . . ?
C13 C17 H17 126.0 . . ?
C16 C17 Fe1 69.7(3) . . ?
C16 C17 C13 107.9(5) . . ?
C16 C17 H17 126.0 . . ?
Fe4 C67 H67 126.3 . . ?
C66 C67 Fe4 69.7(3) . . ?
C66 C67 H67 126.0 . . ?
C66 C67 C68 108.0(4) . . ?
C68 C67 Fe4 69.6(3) . . ?
C68 C67 H67 126.0 . . ?
Fe1 C15 H15 125.3 . . ?
C14 C15 Fe1 70.3(3) . . ?
C14 C15 H15 126.1 . . ?
C14 C15 C16 107.9(5) . . ?
C16 C15 Fe1 69.9(3) . . ?
C16 C15 H15 126.1 . . ?
C54 C55 H55 114.7 . . ?
C54 C55 C56 130.6(5) . . ?
C56 C55 H55 114.7 . . ?
Fe1 C16 H16 126.2 . . ?
C17 C16 Fe1 70.1(3) . . ?
C17 C16 C15 108.1(4) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 Fe1 69.3(3) . . ?
C15 C16 H16 126.0 . . ?
Fe4 C68 H68 125.4 . . ?
C64 C68 Fe4 70.1(3) . . ?
C64 C68 H68 126.1 . . ?
C67 C68 Fe4 70.0(3) . . ?
C67 C68 C64 107.8(4) . . ?
C67 C68 H68 126.1 . . ?
O5 C69 H69A 111.1 . . ?
O5 C69 H69B 111.1 . . ?
O5 C69 H69C 110.0 . . ?
O5 C69 H69D 110.0 . . ?
O5 C69 C70A 103.1(8) . . ?
O5 C69 C70 108.5(7) . . ?
H69A C69 H69B 109.1 . . ?
H69C C69 H69D 108.4 . . ?
C70A C69 H69A 111.1 . . ?
C70A C69 H69B 111.1 . . ?
C70 C69 H69C 110.0 . . ?
C70 C69 H69D 110.0 . . ?
O6 C73 H73A 111.1 . . ?
O6 C73 H73B 111.1 . . ?
O6 C73 C74 103.5(5) . . ?
H73A C73 H73B 109.0 . . ?
C74 C73 H73A 111.1 . . ?
C74 C73 H73B 111.1 . . ?
C37 C38A H38A 114.3 . . ?
C37 C38A C39A 131.4(16) . . ?
C39A C38A H38A 114.3 . . ?
C73 C74 H74A 110.5 . . ?
C73 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
C75 C74 C73 106.3(5) . . ?
C75 C74 H74A 110.5 . . ?
C75 C74 H74B 110.5 . . ?
O6 C76 H76A 109.9 . . ?
O6 C76 H76B 109.9 . . ?
O6 C76 C75 109.1(6) . . ?
H76A C76 H76B 108.3 . . ?
C75 C76 H76A 109.9 . . ?
C75 C76 H76B 109.9 . . ?
C74 C75 H75A 110.8 . . ?
C74 C75 H75B 110.8 . . ?
C76 C75 C74 104.6(5) . . ?
C76 C75 H75A 110.8 . . ?
C76 C75 H75B 110.8 . . ?
H75A C75 H75B 108.9 . . ?
C58 C57 H57 115.3 . . ?
C56 C57 C58 129.4(6) . . ?
C56 C57 H57 115.3 . . ?
C55 C56 H56 117.1 . . ?
C57 C56 C55 125.7(5) . . ?
C57 C56 H56 117.1 . . ?
C35 C41 H41 113.8 . . ?
C40 C41 C35 132.4(10) . . ?
C40 C41 H41 113.8 . . ?
O5 C72A H72A 110.7 . . ?
O5 C72A H72B 110.7 . . ?
O5 C72A C71A 105.1(13) . . ?
H72A C72A H72B 108.8 . . ?
C71A C72A H72A 110.7 . . ?
C71A C72A H72B 110.7 . . ?
C92 O10 Na4 134.0(6) . . ?
C92 O10 C89 105.4(8) . . ?
C89 O10 Na4 119.3(6) . . ?
C69 C70A H70A 110.1 . . ?
C69 C70A H70B 110.1 . . ?
H70A C70A H70B 108.4 . . ?
C71A C70A C69 108.1(12) . . ?
C71A C70A H70A 110.1 . . ?
C71A C70A H70B 110.1 . . ?
H87A C87 H87B 108.9 . . ?
C86 C87 H87A 110.9 . . ?
C86 C87 H87B 110.9 . . ?
C86 C87 C88 104.3(14) . . ?
C88 C87 H87A 110.9 . . ?
C88 C87 H87B 110.9 . . ?
C41 C40 H40 114.1 . . ?
C39 C40 C41 131.8(10) . . ?
C39 C40 H40 114.1 . . ?
O9 C85 H85A 109.0 . . ?
O9 C85 H85B 109.0 . . ?
O9 C85 C86 112.7(19) . . ?
H85A C85 H85B 107.8 . . ?
C86 C85 H85A 109.0 . . ?
C86 C85 H85B 109.0 . . ?
H98A C98 H98B 108.8 . . ?
C97 C98 H98A 110.7 . . ?
C97 C98 H98B 110.7 . . ?
C99 C98 H98A 110.7 . . ?
C99 C98 H98B 110.7 . . ?
C99 C98 C97 105.0(13) . . ?
C40 C39 H39 117.1 . . ?
C40 C39 C38 125.8(13) . . ?
C38 C39 H39 117.1 . . ?
C98 C97 H97A 111.1 . . ?
C98 C97 H97B 111.1 . . ?
H97A C97 H97B 109.1 . . ?
O12 C97 C98 103.2(12) . . ?
O12 C97 H97A 111.1 . . ?
O12 C97 H97B 111.1 . . ?
C87 C86 H86A 110.4 . . ?
C87 C86 H86B 110.4 . . ?
C85 C86 C87 106.7(13) . . ?
C85 C86 H86A 110.4 . . ?
C85 C86 H86B 110.4 . . ?
H86A C86 H86B 108.6 . . ?
C98 C99 H99A 110.4 . . ?
C98 C99 H99B 110.4 . . ?
C98 C99 C100 106.8(13) . . ?
H99A C99 H99B 108.6 . . ?
C100 C99 H99A 110.4 . . ?
C100 C99 H99B 110.4 . . ?
C72A C71A C70A 96.2(14) . . ?
C72A C71A H71A 112.5 . . ?
C72A C71A H71B 112.5 . . ?
C70A C71A H71A 112.5 . . ?
C70A C71A H71B 112.5 . . ?
H71A C71A H71B 110.0 . . ?
C38A C39A H39A 117.5 . . ?
C40A C39A C38A 125.0(12) . . ?
C40A C39A H39A 117.5 . . ?
C39A C40A H40A 115.4 . . ?
C39A C40A C41A 129.2(10) . . ?
C41A C40A H40A 115.4 . . ?
H90A C90 H90B 108.9 . . ?
C89 C90 H90A 110.9 . . ?
C89 C90 H90B 110.9 . . ?
C89 C90 C91 104.3(11) . . ?
C91 C90 H90A 110.9 . . ?
C91 C90 H90B 110.9 . . ?
O10 C92 H92A 110.9 . . ?
O10 C92 H92B 110.9 . . ?
O10 C92 C91 104.4(9) . . ?
H92A C92 H92B 108.9 . . ?
C91 C92 H92A 110.9 . . ?
C91 C92 H92B 110.9 . . ?
O10 C89 H89A 109.3 . . ?
O10 C89 H89B 109.3 . . ?
C90 C89 O10 111.8(11) . . ?
C90 C89 H89A 109.3 . . ?
C90 C89 H89B 109.3 . . ?
H89A C89 H89B 107.9 . . ?
C90 C91 C92 101.4(11) . . ?
C90 C91 H91A 111.5 . . ?
C90 C91 H91B 111.5 . . ?
C92 C91 H91A 111.5 . . ?
C92 C91 H91B 111.5 . . ?
H91A C91 H91B 109.3 . . ?
C99 C100 H10M 109.8 . . ?
C99 C100 H10N 109.8 . . ?
C99 C100 O12 109.4(12) . . ?
H10M C100 H10N 108.2 . . ?
O12 C100 H10M 109.8 . . ?
O12 C100 H10N 109.8 . . ?
C97 O12 C100 105.3(11) . . ?
C69 C70 H70C 112.0 . . ?
C69 C70 H70D 112.0 . . ?
C69 C70 C71 98.9(11) . . ?
H70C C70 H70D 109.7 . . ?
C71 C70 H70C 112.0 . . ?
C71 C70 H70D 112.0 . . ?
C70 C71 H71C 109.2 . . ?
C70 C71 H71D 109.2 . . ?
C70 C71 C72 111.8(13) . . ?
H71C C71 H71D 107.9 . . ?
C72 C71 H71C 109.2 . . ?
C72 C71 H71D 109.2 . . ?
O5 C72 C71 98.8(14) . . ?
O5 C72 H72C 112.0 . . ?
O5 C72 H72D 112.0 . . ?
C71 C72 H72C 112.0 . . ?
C71 C72 H72D 112.0 . . ?
H72C C72 H72D 109.7 . . ?
O9 C88 C87 102.8(14) . . ?
O9 C88 H88A 111.2 . . ?
O9 C88 H88B 111.2 . . ?
C87 C88 H88A 111.2 . . ?
C87 C88 H88B 111.2 . . ?
H88A C88 H88B 109.1 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C102 C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
C102 C101 H10F 109.5 . . ?
C105 C104 H10G 107.8 . . ?
C105 C104 H10H 107.8 . . ?
C105 C104 C103 118.2(16) . . ?
H10G C104 H10H 107.1 . . ?
C103 C104 H10G 107.8 . . ?
C103 C104 H10H 107.8 . . ?
C104 C103 H10I 110.5 . . ?
C104 C103 H10J 110.5 . . ?
C104 C103 C102 106.0(15) . . ?
H10I C103 H10J 108.7 . . ?
C102 C103 H10I 110.5 . . ?
C102 C103 H10J 110.5 . . ?
C101 C102 C103 102.2(17) . . ?
C101 C102 H10K 111.3 . . ?
C101 C102 H10L 111.3 . . ?
C103 C102 H10K 111.3 . . ?
C103 C102 H10L 111.3 . . ?
H10K C102 H10L 109.2 . . ?
H85C C85A H85D 108.7 . . ?
C86A C85A H85C 110.6 . . ?
C86A C85A H85D 110.6 . . ?
O9A C85A H85C 110.6 . . ?
O9A C85A H85D 110.6 . . ?
O9A C85A C86A 105.8(15) . . ?
H88C C88A H88D 108.6 . . ?
C87A C88A H88C 110.4 . . ?
C87A C88A H88D 110.4 . . ?
O9A C88A H88C 110.4 . . ?
O9A C88A H88D 110.4 . . ?
O9A C88A C87A 106.7(17) . . ?
C88A C87A H87C 111.5 . . ?
C88A C87A H87D 111.5 . . ?
C88A C87A C86A 101.6(10) . . ?
H87C C87A H87D 109.3 . . ?
C86A C87A H87C 111.5 . . ?
C86A C87A H87D 111.5 . . ?
C85A C86A C87A 105.2(9) . . ?
C85A C86A H86C 110.7 . . ?
C85A C86A H86D 110.7 . . ?
C87A C86A H86C 110.7 . . ?
C87A C86A H86D 110.7 . . ?
H86C C86A H86D 108.8 . . ?
C85A O9A Na4 113.0(13) . . ?
C85A O9A C88A 114(2) . . ?
C88A O9A Na4 133.3(15) . . ?
H96A C96 H96B 106.9 . . ?
O11 C96 H96A 107.3 . . ?
O11 C96 H96B 107.3 . . ?
C95 C96 H96A 107.3 . . ?
C95 C96 H96B 107.3 . . ?
C95 C96 O11 120.0(12) . . ?
C96 O11 C96 180.0 . 2_755 ?
C96 O11 C93 98.8(6) 2_755 . ?
C96 O11 C93 81.2(6) . . ?
C96 O11 C93 81.2(6) 2_755 2_755 ?
C96 O11 C93 98.8(6) . 2_755 ?
C93 O11 C93 180.0 . 2_755 ?
C96 C95 H95A 111.8 . . ?
C96 C95 H95B 111.8 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 C96 99.8(11) . . ?
C94 C95 H95A 111.8 . . ?
C94 C95 H95B 111.8 . . ?
O11 C93 H93A 107.8 . . ?
O11 C93 H93B 107.8 . . ?
H93A C93 H93B 107.1 . . ?
C94 C93 O11 118.0(8) . . ?
C94 C93 H93A 107.8 . . ?
C94 C93 H93B 107.8 . . ?
C95 C94 C93 107.2(10) . . ?
C95 C94 H94A 110.3 . . ?
C95 C94 H94B 110.3 . . ?
C93 C94 H94A 110.3 . . ?
C93 C94 H94B 110.3 . . ?
H94A C94 H94B 108.5 . . ?
C35 C41A C40A 132.8(11) . . ?
C35 C41A H41A 113.6 . . ?
C40A C41A H41A 113.6 . . ?
C37 C38 H38 114.5 . . ?
C39 C38 C37 131.1(18) . . ?
C39 C38 H38 114.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C1AA C2AA H2AA 109.5 . . ?
C1AA C2AA H2AB 109.5 . . ?
C1AA C2AA H2AC 109.5 . . ?
C2AA C1AA H1AA 113.8 . . ?
C2AA C1AA H1AB 113.8 . . ?
H1AA C1AA H1AB 111.0 . . ?
C0AA C1AA C2AA 89.1(18) . . ?
C0AA C1AA H1AA 113.8 . . ?
C0AA C1AA H1AB 113.8 . . ?
C1AA C0AA H0AA 113.5 . . ?
C1AA C0AA H0AB 113.5 . . ?
C1AA C0AA C4AA 90.9(15) . . ?
H0AA C0AA H0AB 110.8 . . ?
C4AA C0AA H0AA 113.5 . . ?
C4AA C0AA H0AB 113.5 . . ?
C0AA C4AA H4AA 97.9 . . ?
C0AA C4AA H4AB 97.9 . . ?
H4AA C4AA H4AB 103.7 . . ?
C5AA C4AA C0AA 154(3) . . ?
C5AA C4AA H4AA 97.9 . . ?
C5AA C4AA H4AB 97.9 . . ?
C4AA C5AA H5AA 109.5 . . ?
C4AA C5AA H5AB 109.5 . . ?
C4AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C84_1 O8_1 Na3 113.9(2) . . ?
C84_1 O8_1 C81_1 103.6(3) . . ?
C81_1 O8_1 Na3 142.3(3) . . ?
O8_1 C84_1 H84A_1 110.5 . . ?
O8_1 C84_1 H84B_1 110.5 . . ?
O8_1 C84_1 C83_1 106.0(4) . . ?
H84A_1 C84_1 H84B_1 108.7 . . ?
C83_1 C84_1 H84A_1 110.5 . . ?
C83_1 C84_1 H84B_1 110.5 . . ?
C84_1 C83_1 H83A_1 111.1 . . ?
C84_1 C83_1 H83B_1 111.1 . . ?
C84_1 C83_1 C82_1 103.3(4) . . ?
H83A_1 C83_1 H83B_1 109.1 . . ?
C82_1 C83_1 H83A_1 111.1 . . ?
C82_1 C83_1 H83B_1 111.1 . . ?
O8_1 C81_1 H81A_1 111.2 . . ?
O8_1 C81_1 H81B_1 111.2 . . ?
O8_1 C81_1 C82_1 102.9(4) . . ?
H81A_1 C81_1 H81B_1 109.1 . . ?
C82_1 C81_1 H81A_1 111.2 . . ?
C82_1 C81_1 H81B_1 111.2 . . ?
C83_1 C82_1 C81_1 103.7(4) . . ?
C83_1 C82_1 H82A_1 111.0 . . ?
C83_1 C82_1 H82B_1 111.0 . . ?
C81_1 C82_1 H82A_1 111.0 . . ?
C81_1 C82_1 H82B_1 111.0 . . ?
H82A_1 C82_1 H82B_1 109.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_Compound7
_database_code_depnum_ccdc_archive 'CCDC 1825487'
_audit_update_record             
;
2018-02-23 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_audit_creation_date             2018-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H42 Bi2 Cl4 Fe2 N4'
_chemical_formula_sum            'C40 H42 Bi2 Cl4 Fe2 N4'
_chemical_formula_weight         1250.23
_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 0.0033 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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   12.3954(8)
_cell_length_b                   12.5471(8)
_cell_length_c                   14.5794(9)
_cell_angle_alpha                64.945(2)
_cell_angle_beta                 75.396(2)
_cell_angle_gamma                84.677(2)
_cell_volume                     1987.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    101
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.666
_shelx_estimated_absorpt_T_min   0.335
_exptl_absorpt_coefficient_mu    9.847
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0905 before and 0.0503 after correction. The Ratio of minimum to maximum transmission is 0.8154. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25022
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.750
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_temperature      101
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6431
_reflns_number_total             8337
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8337
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.110
_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)+(0.0160P)²+24.7680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C21) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C8) = Uanis(C28)
3. Rigid body (RIGU) restrains
 C21, C27, C26, C25, C24, C23, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C8, N2, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C15, C14, C12, C13, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C18, C19, C20, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C36, C40, C39, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C8(H8), C28(H28)
4.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C23(H23), C27(H27), C3(H3), C6(H6), C17(H17), C20(H20), C4(H4),
 C32(H32), C13(H13), C15(H15), C7(H7), C26(H26), C33(H33), C34(H34), C25(H25),
 C19(H19), C18(H18), C14(H14), C24(H24), C5(H5), C39(H39), C12(H12), C37(H37),
 C36(H36), C16(H16), C38(H38), C40(H40)
4.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Bi2 Bi 0.75633(3) 0.81659(3) 0.44720(2) 0.01232(9) Uani 1 1 d . . . . .
Bi1 Bi 0.72877(3) 0.66901(3) 0.18886(2) 0.01296(9) Uani 1 1 d . . . . .
Fe1 Fe 1.01051(10) 0.74026(11) 0.00798(9) 0.0148(3) Uani 1 1 d . . . . .
Cl3 Cl 0.72608(19) 0.60100(19) 0.45557(17) 0.0203(5) Uani 1 1 d . . . . .
Cl2 Cl 0.75319(18) 0.87325(19) 0.20808(15) 0.0165(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7174(2) 0.47984(19) 0.15572(17) 0.0230(5) Uani 1 1 d . . . . .
Cl4 Cl 0.76780(19) 1.0395(2) 0.42073(19) 0.0255(5) Uani 1 1 d . . . . .
N1 N 0.7526(6) 0.7807(6) 0.0243(5) 0.0156(15) Uani 1 1 d . U . . .
C35 C 0.9868(7) 0.7595(8) 0.6240(7) 0.018(2) Uani 1 1 d . . . . .
H35 H 0.9758 0.8285 0.6368 0.021 Uiso 1 1 calc R . . . .
N4 N 0.5987(6) 0.7939(6) 0.5656(5) 0.0139(15) Uani 1 1 d . . . . .
C23 C 0.5083(7) 0.7455(8) 0.7454(6) 0.0169(18) Uani 1 1 d . U . . .
H23 H 0.4443 0.7813 0.7206 0.020 Uiso 1 1 calc R . . . .
N3 N 0.7960(6) 0.7400(6) 0.5979(5) 0.0145(16) Uani 1 1 d . . . . .
C2 C 0.5562(7) 0.7981(7) 0.0621(6) 0.0133(18) Uani 1 1 d . . . . .
N2 N 0.5610(5) 0.7203(6) 0.1589(5) 0.0123(14) Uani 1 1 d . U . . .
C27 C 0.7390(7) 0.6511(8) 0.7800(6) 0.0170(18) Uani 1 1 d . U . . .
H27 H 0.8141 0.6263 0.7765 0.020 Uiso 1 1 calc R . . . .
C3 C 0.4536(7) 0.8439(7) 0.0388(7) 0.0168(19) Uani 1 1 d . . . . .
H3 H 0.3916 0.8165 0.0971 0.020 Uiso 1 1 calc R . . . .
C22 C 0.6036(7) 0.7511(7) 0.6659(6) 0.0129(17) Uani 1 1 d . U . . .
C31 C 0.9082(7) 0.7051(7) 0.6007(6) 0.0133(18) Uani 1 1 d . . . . .
C6 C 0.6067(7) 0.9705(8) -0.1792(6) 0.018(2) Uani 1 1 d . . . . .
H6 H 0.6392 1.0148 -0.2510 0.022 Uiso 1 1 calc R . . . .
C17 C 1.1072(9) 0.7325(10) 0.1050(7) 0.036(2) Uani 1 1 d . U . . .
H17 H 1.1299 0.7988 0.1115 0.043 Uiso 1 1 calc R . . . .
C20 C 1.0083(9) 0.5745(9) 0.1295(7) 0.031(2) Uani 1 1 d . U . . .
H20 H 0.9531 0.5142 0.1570 0.037 Uiso 1 1 calc R . . . .
C4 C 0.4259(7) 0.9205(8) -0.0518(6) 0.0164(19) Uani 1 1 d . . . . .
H4 H 0.3487 0.9371 -0.0454 0.020 Uiso 1 1 calc R . . . .
C32 C 0.9576(7) 0.6047(8) 0.5863(6) 0.0167(19) Uani 1 1 d . . . . .
H32 H 0.9237 0.5522 0.5699 0.020 Uiso 1 1 calc R . . . .
C13 C 1.0350(8) 0.8979(8) -0.1171(7) 0.024(2) Uani 1 1 d . U . . .
H13 H 1.0968 0.9495 -0.1383 0.028 Uiso 1 1 calc R . . . .
C8 C 0.4607(7) 0.6709(8) 0.2436(6) 0.0152(13) Uani 1 1 d . U . . .
H8 H 0.4081 0.7361 0.2448 0.018 Uiso 1 1 calc R . . . .
C1 C 0.6659(7) 0.8324(7) -0.0145(6) 0.0142(18) Uani 1 1 d . . . . .
C15 C 0.9255(7) 0.7507(8) -0.0994(6) 0.0185(18) Uani 1 1 d . U . . .
H15 H 0.8999 0.6866 -0.1072 0.022 Uiso 1 1 calc R . . . .
C21 C 0.7165(7) 0.7136(7) 0.6863(6) 0.0106(16) Uani 1 1 d . U . . .
C7 C 0.6823(7) 0.9089(8) -0.1191(6) 0.0175(19) Uani 1 1 d . . . . .
H7 H 0.7583 0.9215 -0.1562 0.021 Uiso 1 1 calc R . . . .
C26 C 0.6725(7) 0.6150(8) 0.8833(6) 0.0173(18) Uani 1 1 d . U . . .
H26 H 0.7089 0.5690 0.9373 0.021 Uiso 1 1 calc R . . . .
C33 C 1.0683(8) 0.5981(8) 0.6012(7) 0.026(2) Uani 1 1 d . . . . .
H33 H 1.1214 0.5399 0.5960 0.031 Uiso 1 1 calc R . . . .
C34 C 1.0852(8) 0.6910(9) 0.6247(7) 0.025(2) Uani 1 1 d . . . . .
H34 H 1.1515 0.7062 0.6388 0.030 Uiso 1 1 calc R . . . .
C11 C 0.8651(7) 0.8057(7) -0.0350(6) 0.0136(16) Uani 1 1 d . U . . .
C25 C 0.5631(7) 0.6378(8) 0.9150(7) 0.0202(19) Uani 1 1 d . U . . .
H25 H 0.5330 0.6096 0.9880 0.024 Uiso 1 1 calc R . . . .
C19 C 1.1025(10) 0.5915(11) 0.0460(8) 0.042(2) Uani 1 1 d . U . . .
H19 H 1.1205 0.5466 0.0057 0.050 Uiso 1 1 calc R . . . .
C18 C 1.1641(9) 0.6862(11) 0.0336(8) 0.041(2) Uani 1 1 d . U . . .
H18 H 1.2332 0.7149 -0.0152 0.050 Uiso 1 1 calc R . . . .
C14 C 1.0305(8) 0.8081(9) -0.1498(7) 0.026(2) Uani 1 1 d . U . . .
H14 H 1.0880 0.7894 -0.1974 0.031 Uiso 1 1 calc R . . . .
C24 C 0.4914(7) 0.6980(8) 0.8514(6) 0.0172(18) Uani 1 1 d . U . . .
H24 H 0.4185 0.7080 0.8874 0.021 Uiso 1 1 calc R . . . .
C5 C 0.4917(8) 0.9772(8) -0.1505(7) 0.021(2) Uani 1 1 d . . . . .
H5 H 0.4550 1.0253 -0.2037 0.025 Uiso 1 1 calc R . . . .
Fe2 Fe 1.04825(10) 0.75388(11) 0.48158(9) 0.0145(3) Uani 1 1 d . . . . .
C39 C 1.0351(8) 0.8167(8) 0.3283(6) 0.0220(19) Uani 1 1 d . U . . .
H39 H 0.9759 0.8021 0.3044 0.026 Uiso 1 1 calc R . . . .
C12 C 0.9310(7) 0.8988(8) -0.0465(7) 0.0190(18) Uani 1 1 d . U . . .
H12 H 0.9104 0.9516 -0.0140 0.023 Uiso 1 1 calc R . . . .
C28 C 0.4895(7) 0.8237(8) 0.5356(6) 0.0152(13) Uani 1 1 d . . . . .
H28 H 0.4455 0.8718 0.5716 0.018 Uiso 1 1 calc R . . . .
C37 C 1.1985(8) 0.8004(9) 0.3776(7) 0.030(2) Uani 1 1 d . U . . .
H37 H 1.2690 0.7732 0.3925 0.036 Uiso 1 1 calc R . . . .
C36 C 1.1442(8) 0.9009(9) 0.3854(7) 0.027(2) Uani 1 1 d . U . . .
H36 H 1.1711 0.9522 0.4076 0.033 Uiso 1 1 calc R . . . .
C29 C 0.5123(7) 0.8955(8) 0.4180(6) 0.019(2) Uani 1 1 d . . . . .
H29A H 0.5629 0.9614 0.3977 0.029 Uiso 1 1 calc GR . . . .
H29B H 0.4419 0.9259 0.3983 0.029 Uiso 1 1 calc GR . . . .
H29C H 0.5465 0.8453 0.3825 0.029 Uiso 1 1 calc GR . . . .
C10 C 0.4947(8) 0.6135(8) 0.3460(7) 0.023(2) Uani 1 1 d . U . . .
H10A H 0.5468 0.5501 0.3450 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.4285 0.5810 0.4029 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.5310 0.6722 0.3566 0.035 Uiso 1 1 calc GR . . . .
C30 C 0.4243(7) 0.7132(8) 0.5662(6) 0.019(2) Uani 1 1 d . . . . .
H30A H 0.4697 0.6630 0.5354 0.029 Uiso 1 1 calc GR . . . .
H30B H 0.3559 0.7341 0.5407 0.029 Uiso 1 1 calc GR . . . .
H30C H 0.4051 0.6707 0.6422 0.029 Uiso 1 1 calc GR . . . .
C9 C 0.4026(8) 0.5812(8) 0.2261(7) 0.024(2) Uani 1 1 d . U . . .
H9A H 0.3781 0.6204 0.1609 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.3378 0.5468 0.2842 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.4548 0.5188 0.2219 0.036 Uiso 1 1 calc GR . . . .
C16 C 1.0108(8) 0.6627(8) 0.1649(7) 0.0236(19) Uani 1 1 d . U . . .
H16 H 0.9568 0.6731 0.2195 0.028 Uiso 1 1 calc R . . . .
C38 C 1.1305(8) 0.7468(9) 0.3440(7) 0.028(2) Uani 1 1 d . U . . .
H38 H 1.1461 0.6765 0.3338 0.034 Uiso 1 1 calc R . . . .
C40 C 1.0423(8) 0.9125(9) 0.3542(7) 0.027(2) Uani 1 1 d . U . . .
H40 H 0.9892 0.9728 0.3513 0.033 Uiso 1 1 calc R . . . .


_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
Bi2 Cl3 2.713(2) . ?
Bi2 Cl2 3.259(2) . ?
Bi2 Cl4 2.669(2) . ?
Bi2 N4 2.205(7) . ?
Bi2 N3 2.159(6) . ?
Bi1 Cl3 3.603(2) . ?
Bi1 Cl2 2.744(2) . ?
Bi1 Cl1 2.637(2) . ?
Bi1 N1 2.163(7) . ?
Bi1 N2 2.214(7) . ?
Fe1 C17 2.041(10) . ?
Fe1 C20 2.081(10) . ?
Fe1 C13 2.027(9) . ?
Fe1 C15 2.052(9) . ?
Fe1 C11 2.043(8) . ?
Fe1 C19 2.034(11) . ?
Fe1 C18 2.032(10) . ?
Fe1 C14 2.042(9) . ?
Fe1 C12 2.062(9) . ?
Fe1 C16 2.073(9) . ?
N1 C1 1.327(10) . ?
N1 C11 1.426(11) . ?
C35 C31 1.420(12) . ?
C35 C34 1.426(13) . ?
C35 Fe2 2.053(8) . ?
N4 C22 1.343(10) . ?
N4 C28 1.493(10) . ?
C23 C22 1.415(12) . ?
C23 C24 1.367(11) . ?
N3 C31 1.424(10) . ?
N3 C21 1.342(10) . ?
C2 N2 1.347(10) . ?
C2 C3 1.407(12) . ?
C2 C1 1.489(12) . ?
N2 C8 1.474(10) . ?
C27 C21 1.343(11) . ?
C27 C26 1.421(12) . ?
C3 C4 1.372(11) . ?
C22 C21 1.496(11) . ?
C31 C32 1.422(12) . ?
C31 Fe2 2.045(8) . ?
C6 C7 1.397(12) . ?
C6 C5 1.387(12) . ?
C17 C18 1.409(16) . ?
C17 C16 1.407(14) . ?
C20 C19 1.414(15) . ?
C20 C16 1.410(14) . ?
C4 C5 1.374(12) . ?
C32 C33 1.433(13) . ?
C32 Fe2 2.050(8) . ?
C13 C14 1.407(14) . ?
C13 C12 1.436(13) . ?
C8 C10 1.509(11) . ?
C8 C9 1.529(12) . ?
C1 C7 1.389(11) . ?
C15 C11 1.421(12) . ?
C15 C14 1.413(12) . ?
C26 C25 1.363(12) . ?
C33 C34 1.392(14) . ?
C33 Fe2 2.041(9) . ?
C34 Fe2 2.050(9) . ?
C11 C12 1.415(12) . ?
C25 C24 1.384(12) . ?
C19 C18 1.394(17) . ?
Fe2 C39 2.076(8) . ?
Fe2 C37 2.034(9) . ?
Fe2 C36 2.039(10) . ?
Fe2 C38 2.042(9) . ?
Fe2 C40 2.080(10) . ?
C39 C38 1.412(13) . ?
C39 C40 1.420(13) . ?
C28 C29 1.525(11) . ?
C28 C30 1.509(12) . ?
C37 C36 1.408(14) . ?
C37 C38 1.412(14) . ?
C36 C40 1.422(14) . ?

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
Cl3 Bi2 Cl2 76.86(6) . . ?
Cl4 Bi2 Cl3 172.12(7) . . ?
Cl4 Bi2 Cl2 96.86(6) . . ?
N4 Bi2 Cl3 90.03(19) . . ?
N4 Bi2 Cl2 120.35(18) . . ?
N4 Bi2 Cl4 89.09(19) . . ?
N3 Bi2 Cl3 91.64(19) . . ?
N3 Bi2 Cl2 162.18(19) . . ?
N3 Bi2 Cl4 95.6(2) . . ?
N3 Bi2 N4 72.5(3) . . ?
Cl2 Bi1 Cl3 70.66(5) . . ?
Cl1 Bi1 Cl3 112.91(6) . . ?
Cl1 Bi1 Cl2 175.33(7) . . ?
N1 Bi1 Cl3 155.27(19) . . ?
N1 Bi1 Cl2 84.99(19) . . ?
N1 Bi1 Cl1 91.18(19) . . ?
N1 Bi1 N2 73.1(3) . . ?
N2 Bi1 Cl3 110.79(17) . . ?
N2 Bi1 Cl2 91.48(18) . . ?
N2 Bi1 Cl1 89.97(19) . . ?
C17 Fe1 C20 67.1(4) . . ?
C17 Fe1 C15 175.1(4) . . ?
C17 Fe1 C11 143.1(4) . . ?
C17 Fe1 C14 135.0(4) . . ?
C17 Fe1 C12 112.9(4) . . ?
C17 Fe1 C16 40.0(4) . . ?
C13 Fe1 C17 109.4(4) . . ?
C13 Fe1 C20 172.2(4) . . ?
C13 Fe1 C15 68.0(4) . . ?
C13 Fe1 C11 68.3(3) . . ?
C13 Fe1 C19 132.3(4) . . ?
C13 Fe1 C18 105.8(4) . . ?
C13 Fe1 C14 40.5(4) . . ?
C13 Fe1 C12 41.1(4) . . ?
C13 Fe1 C16 141.3(4) . . ?
C15 Fe1 C20 114.9(4) . . ?
C15 Fe1 C12 68.2(4) . . ?
C15 Fe1 C16 144.3(4) . . ?
C11 Fe1 C20 118.9(4) . . ?
C11 Fe1 C15 40.6(3) . . ?
C11 Fe1 C12 40.3(3) . . ?
C11 Fe1 C16 119.1(3) . . ?
C19 Fe1 C17 68.1(5) . . ?
C19 Fe1 C20 40.2(4) . . ?
C19 Fe1 C15 110.3(4) . . ?
C19 Fe1 C11 142.1(4) . . ?
C19 Fe1 C14 106.0(4) . . ?
C19 Fe1 C12 173.4(4) . . ?
C19 Fe1 C16 67.6(4) . . ?
C18 Fe1 C17 40.5(4) . . ?
C18 Fe1 C20 66.8(5) . . ?
C18 Fe1 C15 135.4(4) . . ?
C18 Fe1 C11 173.5(4) . . ?
C18 Fe1 C19 40.1(5) . . ?
C18 Fe1 C14 105.6(4) . . ?
C18 Fe1 C12 136.5(4) . . ?
C18 Fe1 C16 67.2(4) . . ?
C14 Fe1 C20 137.1(4) . . ?
C14 Fe1 C15 40.4(3) . . ?
C14 Fe1 C11 68.2(3) . . ?
C14 Fe1 C12 68.5(4) . . ?
C14 Fe1 C16 172.6(4) . . ?
C12 Fe1 C20 146.4(4) . . ?
C12 Fe1 C16 117.6(4) . . ?
C16 Fe1 C20 39.7(4) . . ?
Bi2 Cl3 Bi1 102.01(6) . . ?
Bi1 Cl2 Bi2 110.44(7) . . ?
C1 N1 Bi1 120.1(6) . . ?
C1 N1 C11 123.0(7) . . ?
C11 N1 Bi1 116.5(5) . . ?
C31 C35 C34 106.9(8) . . ?
C31 C35 Fe2 69.4(5) . . ?
C34 C35 Fe2 69.6(5) . . ?
C22 N4 Bi2 118.0(5) . . ?
C22 N4 C28 120.8(7) . . ?
C28 N4 Bi2 121.2(5) . . ?
C24 C23 C22 131.8(8) . . ?
C31 N3 Bi2 117.1(5) . . ?
C21 N3 Bi2 121.6(5) . . ?
C21 N3 C31 120.8(7) . . ?
N2 C2 C3 120.8(8) . . ?
N2 C2 C1 115.1(7) . . ?
C3 C2 C1 124.0(7) . . ?
C2 N2 Bi1 117.1(5) . . ?
C2 N2 C8 122.9(7) . . ?
C8 N2 Bi1 120.0(5) . . ?
C21 C27 C26 132.6(8) . . ?
C4 C3 C2 132.3(8) . . ?
N4 C22 C23 121.6(8) . . ?
N4 C22 C21 115.4(7) . . ?
C23 C22 C21 122.9(7) . . ?
C35 C31 N3 126.2(8) . . ?
C35 C31 C32 108.8(8) . . ?
C35 C31 Fe2 70.0(5) . . ?
N3 C31 Fe2 128.8(6) . . ?
C32 C31 N3 124.9(8) . . ?
C32 C31 Fe2 69.9(5) . . ?
C5 C6 C7 130.1(8) . . ?
C18 C17 Fe1 69.4(6) . . ?
C16 C17 Fe1 71.3(5) . . ?
C16 C17 C18 107.5(10) . . ?
C19 C20 Fe1 68.1(6) . . ?
C16 C20 Fe1 69.8(6) . . ?
C16 C20 C19 108.0(10) . . ?
C3 C4 C5 130.5(9) . . ?
C31 C32 C33 106.7(8) . . ?
C31 C32 Fe2 69.5(5) . . ?
C33 C32 Fe2 69.2(5) . . ?
C14 C13 Fe1 70.4(5) . . ?
C14 C13 C12 108.7(8) . . ?
C12 C13 Fe1 70.8(5) . . ?
N2 C8 C10 108.8(7) . . ?
N2 C8 C9 110.3(7) . . ?
C10 C8 C9 110.3(7) . . ?
N1 C1 C2 114.3(7) . . ?
N1 C1 C7 119.9(8) . . ?
C7 C1 C2 125.9(8) . . ?
C11 C15 Fe1 69.4(5) . . ?
C14 C15 Fe1 69.5(5) . . ?
C14 C15 C11 107.9(8) . . ?
N3 C21 C27 121.4(8) . . ?
N3 C21 C22 112.2(7) . . ?
C27 C21 C22 126.1(7) . . ?
C1 C7 C6 131.3(8) . . ?
C25 C26 C27 128.3(8) . . ?
C32 C33 Fe2 69.8(5) . . ?
C34 C33 C32 108.6(8) . . ?
C34 C33 Fe2 70.5(5) . . ?
C35 C34 Fe2 69.8(5) . . ?
C33 C34 C35 108.9(8) . . ?
C33 C34 Fe2 69.8(5) . . ?
N1 C11 Fe1 130.0(6) . . ?
C15 C11 Fe1 70.0(5) . . ?
C15 C11 N1 126.6(7) . . ?
C12 C11 Fe1 70.6(5) . . ?
C12 C11 N1 124.3(8) . . ?
C12 C11 C15 108.8(7) . . ?
C26 C25 C24 126.6(8) . . ?
C20 C19 Fe1 71.7(6) . . ?
C18 C19 Fe1 69.9(7) . . ?
C18 C19 C20 107.5(10) . . ?
C17 C18 Fe1 70.1(6) . . ?
C19 C18 Fe1 70.1(6) . . ?
C19 C18 C17 109.0(10) . . ?
C13 C14 Fe1 69.2(5) . . ?
C13 C14 C15 108.0(8) . . ?
C15 C14 Fe1 70.2(5) . . ?
C23 C24 C25 130.6(8) . . ?
C4 C5 C6 125.8(8) . . ?
C35 Fe2 C39 146.3(4) . . ?
C35 Fe2 C40 114.7(4) . . ?
C31 Fe2 C35 40.6(3) . . ?
C31 Fe2 C32 40.6(3) . . ?
C31 Fe2 C34 67.9(3) . . ?
C31 Fe2 C39 120.2(3) . . ?
C31 Fe2 C40 116.6(4) . . ?
C32 Fe2 C35 68.6(3) . . ?
C32 Fe2 C34 68.0(4) . . ?
C32 Fe2 C39 116.6(4) . . ?
C32 Fe2 C40 143.2(4) . . ?
C33 Fe2 C35 68.1(4) . . ?
C33 Fe2 C31 68.2(3) . . ?
C33 Fe2 C32 41.0(4) . . ?
C33 Fe2 C34 39.8(4) . . ?
C33 Fe2 C39 139.3(4) . . ?
C33 Fe2 C38 108.8(4) . . ?
C33 Fe2 C40 175.1(4) . . ?
C34 Fe2 C35 40.7(4) . . ?
C34 Fe2 C39 171.8(4) . . ?
C34 Fe2 C40 139.9(4) . . ?
C39 Fe2 C40 39.9(4) . . ?
C37 Fe2 C35 132.5(4) . . ?
C37 Fe2 C31 172.4(4) . . ?
C37 Fe2 C32 139.3(4) . . ?
C37 Fe2 C33 107.3(4) . . ?
C37 Fe2 C34 104.6(4) . . ?
C37 Fe2 C39 67.4(4) . . ?
C37 Fe2 C36 40.4(4) . . ?
C37 Fe2 C38 40.5(4) . . ?
C37 Fe2 C40 67.8(4) . . ?
C36 Fe2 C35 108.7(4) . . ?
C36 Fe2 C31 138.8(4) . . ?
C36 Fe2 C32 175.9(4) . . ?
C36 Fe2 C33 135.5(4) . . ?
C36 Fe2 C34 107.9(4) . . ?
C36 Fe2 C39 67.4(4) . . ?
C36 Fe2 C38 68.1(4) . . ?
C36 Fe2 C40 40.4(4) . . ?
C38 Fe2 C35 172.1(4) . . ?
C38 Fe2 C31 146.0(4) . . ?
C38 Fe2 C32 114.2(4) . . ?
C38 Fe2 C34 132.5(4) . . ?
C38 Fe2 C39 40.1(4) . . ?
C38 Fe2 C40 67.9(4) . . ?
C38 C39 Fe2 68.7(5) . . ?
C38 C39 C40 108.7(9) . . ?
C40 C39 Fe2 70.2(5) . . ?
C13 C12 Fe1 68.1(5) . . ?
C11 C12 Fe1 69.1(5) . . ?
C11 C12 C13 106.5(8) . . ?
N4 C28 C29 108.4(7) . . ?
N4 C28 C30 110.6(7) . . ?
C30 C28 C29 110.0(7) . . ?
C36 C37 Fe2 70.0(5) . . ?
C36 C37 C38 108.3(9) . . ?
C38 C37 Fe2 70.1(5) . . ?
C37 C36 Fe2 69.6(6) . . ?
C37 C36 C40 108.4(9) . . ?
C40 C36 Fe2 71.3(6) . . ?
C17 C16 Fe1 68.8(5) . . ?
C17 C16 C20 107.9(9) . . ?
C20 C16 Fe1 70.5(5) . . ?
C39 C38 Fe2 71.2(5) . . ?
C39 C38 C37 107.6(9) . . ?
C37 C38 Fe2 69.4(5) . . ?
C39 C40 Fe2 69.9(5) . . ?
C39 C40 C36 106.9(9) . . ?
C36 C40 Fe2 68.3(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_Compound6_OPPh3
_database_code_depnum_ccdc_archive 'CCDC 1825486'
_audit_update_record             
;
2018-02-23 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_audit_creation_date             2018-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C76 H72 Fe2 N4 Na2 O2 P2, 2(C6 H14)'
_chemical_formula_sum            'C88 H100 Fe2 N4 Na2 O2 P2'
_chemical_formula_weight         1465.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40Fe1N2O2P2Na1
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'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 '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                   13.8101(5)
_cell_length_b                   15.5735(4)
_cell_length_c                   18.4473(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.746(3)
_cell_angle_gamma                90
_cell_volume                     3921.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6226
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      26.6320
_cell_measurement_theta_min      3.1380
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.182
_diffrn_reflns_theta_min         2.814
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00   -7.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.9802   38.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   27.00   85.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4490   57.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   67.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4490    0.0000    0.0000 121

#__ type_ start__ end____ width___ exp.time_
  4 omega   70.00   95.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4490  179.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00  -25.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4490  -57.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   87.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4490   57.0000  150.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0395229000
_diffrn_orient_matrix_UB_12      0.0213846000
_diffrn_orient_matrix_UB_13      -0.0216671000
_diffrn_orient_matrix_UB_21      0.0335978000
_diffrn_orient_matrix_UB_22      0.0276026000
_diffrn_orient_matrix_UB_23      -0.0140670000
_diffrn_orient_matrix_UB_31      0.0026681000
_diffrn_orient_matrix_UB_32      -0.0292506000
_diffrn_orient_matrix_UB_33      -0.0290998000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5877
_reflns_number_total             9267
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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         0.928
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.096
_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     464
_refine_ls_number_reflns         9267
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0913
_refine_ls_restrained_S_all      1.097
_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)+(0.1018P)²+5.6061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C18, C18A}
3. Restrained distances
 C44-C43
 1.54 with sigma of 0.01
 C18A-C20A
 1.5 with sigma of 0.02
 C19A-C18A
 1.5 with sigma of 0.02
 C41-C42
 1.54 with sigma of 0.01
 C42-C43
 1.54 with sigma of 0.01
 C40-C41
 1.54 with sigma of 0.01
 C20A-C19A
 2.4 with sigma of 0.04
4. Rigid bond restraints
 C44, C43, C42, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C19A) = Uanis(C19)
Uanis(C20) = Uanis(C20A)
Uanis(C18) = Uanis(C18A)
6. Others
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C18A)=Sof(H18A)=Sof(C20A)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C18)=Sof(H18)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C18(H18), C18A(H18A)
7.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C41(H41A,H41B), C43(H43A,H43B), C40(H40A,H40B)
7.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C28(H28), C31(H31), C32(H32), C38(H38), C30(H30), C3(H3), C4(H4),
 C23(H23), C6(H6), C12(H12), C9(H9), C7(H7), C35(H35), C36(H36), C5(H5),
 C37(H37), C29(H29), C26(H26), C15(H15), C13(H13), C11(H11), C17(H17), C10(H10),
  C34(H34), C24(H24), C14(H14), C16(H16), C25(H25)
7.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C39(H39A,H39B,H39C), C44(H44A,H44B,
 H44C), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F)
;
_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 0.11853(5) 0.89603(5) 0.42483(4) 0.0389(2) Uani 1 1 d . . . . .
P1 P 0.53195(8) 0.99614(7) 0.67305(6) 0.0245(3) Uani 1 1 d . . . . .
Na1 Na 0.47905(14) 0.90179(11) 0.50421(9) 0.0349(4) Uani 1 1 d . . . . .
O1 O 0.5079(2) 1.00803(18) 0.59142(15) 0.0300(7) Uani 1 1 d . . . . .
C22 C 0.5360(4) 0.8208(3) 0.6855(2) 0.0355(11) Uani 1 1 d . . . . .
H22 H 0.4686 0.8250 0.6716 0.043 Uiso 1 1 calc R . . . .
C27 C 0.6041(3) 1.0837(3) 0.7166(2) 0.0267(9) Uani 1 1 d . . . . .
N1 N 0.3333(3) 0.8261(2) 0.49610(19) 0.0319(9) Uani 1 1 d . . . . .
C28 C 0.6536(3) 1.0791(3) 0.7888(2) 0.0293(10) Uani 1 1 d . . . . .
H28 H 0.6552 1.0277 0.8148 0.035 Uiso 1 1 calc R . . . .
N2 N 0.5056(3) 0.7557(2) 0.4916(2) 0.0342(9) Uani 1 1 d . . . . .
C33 C 0.4219(3) 0.9904(2) 0.7147(2) 0.0257(9) Uani 1 1 d . . . . .
C21 C 0.5931(3) 0.8955(3) 0.6955(2) 0.0287(9) Uani 1 1 d . . . . .
C1 C 0.3334(3) 0.7410(3) 0.4947(2) 0.0315(10) Uani 1 1 d . . . . .
C31 C 0.6512(4) 1.2320(3) 0.7111(2) 0.0353(11) Uani 1 1 d . . . . .
H31 H 0.6509 1.2831 0.6850 0.042 Uiso 1 1 calc R . . . .
C32 C 0.6038(3) 1.1608(3) 0.6784(2) 0.0294(10) Uani 1 1 d . . . . .
H32 H 0.5714 1.1643 0.6304 0.035 Uiso 1 1 calc R . . . .
C38 C 0.4275(4) 0.9848(3) 0.7906(2) 0.0335(10) Uani 1 1 d . . . . .
H38 H 0.4883 0.9858 0.8203 0.040 Uiso 1 1 calc R . . . .
C30 C 0.6993(3) 1.2276(3) 0.7829(2) 0.0351(11) Uani 1 1 d . . . . .
H30 H 0.7310 1.2757 0.8051 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4532(4) 0.6152(3) 0.5257(2) 0.0357(11) Uani 1 1 d . . . . .
H3 H 0.5190 0.6030 0.5411 0.043 Uiso 1 1 calc R . . . .
C4 C 0.3920(4) 0.5454(3) 0.5295(2) 0.0369(11) Uani 1 1 d . . . . .
H4 H 0.4231 0.4962 0.5499 0.044 Uiso 1 1 calc R . . . .
C2 C 0.4351(3) 0.7023(3) 0.5027(2) 0.0304(10) Uani 1 1 d . . . . .
C23 C 0.5797(4) 0.7405(3) 0.6962(3) 0.0450(13) Uani 1 1 d . . . . .
H23 H 0.5416 0.6912 0.6884 0.054 Uiso 1 1 calc R . . . .
C6 C 0.2300(4) 0.6031(3) 0.4823(3) 0.0386(11) Uani 1 1 d . . . . .
H6 H 0.1660 0.5863 0.4650 0.046 Uiso 1 1 calc R . . . .
C8 C 0.2487(4) 0.8748(3) 0.4967(2) 0.0352(11) Uani 1 1 d . . . . .
C12 C 0.2424(4) 0.9610(3) 0.4690(3) 0.0379(11) Uani 1 1 d . . . . .
H12 H 0.2866 0.9868 0.4425 0.045 Uiso 1 1 calc R . . . .
C9 C 0.1640(4) 0.8622(3) 0.5320(2) 0.0377(11) Uani 1 1 d . . . . .
H9 H 0.1474 0.8116 0.5538 0.045 Uiso 1 1 calc R . . . .
C7 C 0.2476(3) 0.6910(3) 0.4783(2) 0.0350(11) Uani 1 1 d . . . . .
H7 H 0.1919 0.7230 0.4614 0.042 Uiso 1 1 calc R . . . .
C35 C 0.2472(4) 0.9812(4) 0.7036(3) 0.0497(14) Uani 1 1 d . . . . .
H35 H 0.1860 0.9795 0.6745 0.060 Uiso 1 1 calc R . . . .
C36 C 0.2541(4) 0.9760(3) 0.7790(3) 0.0399(12) Uani 1 1 d . . . . .
H36 H 0.1976 0.9714 0.8004 0.048 Uiso 1 1 calc R . . . .
C5 C 0.2928(4) 0.5371(3) 0.5080(3) 0.0395(12) Uani 1 1 d . . . . .
H5 H 0.2658 0.4827 0.5110 0.047 Uiso 1 1 calc R . . . .
C37 C 0.3432(4) 0.9778(3) 0.8220(3) 0.0371(11) Uani 1 1 d . . . . .
H37 H 0.3474 0.9743 0.8727 0.045 Uiso 1 1 calc R . . . .
C29 C 0.6997(3) 1.1510(3) 0.8212(2) 0.0314(10) Uani 1 1 d . . . . .
H29 H 0.7315 1.1480 0.8694 0.038 Uiso 1 1 calc R . . . .
C26 C 0.6948(4) 0.8877(3) 0.7162(3) 0.0415(12) Uani 1 1 d . . . . .
H26 H 0.7341 0.9365 0.7217 0.050 Uiso 1 1 calc R . . . .
C15 C -0.0216(4) 0.8820(4) 0.3716(3) 0.0556(15) Uani 1 1 d . . . . .
H15 H -0.0782 0.8941 0.3913 0.067 Uiso 1 1 calc R . . . .
C13 C 0.1104(4) 0.8110(4) 0.3390(3) 0.0480(13) Uani 1 1 d . . . . .
H13 H 0.1551 0.7677 0.3337 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1573(4) 1.0003(3) 0.4888(3) 0.0458(13) Uani 1 1 d . . . . .
H11 H 0.1363 1.0562 0.4779 0.055 Uiso 1 1 calc R . . . .
C17 C 0.1139(4) 0.8958(4) 0.3132(3) 0.0524(14) Uani 1 1 d . . . . .
H17 H 0.1611 0.9188 0.2879 0.063 Uiso 1 1 calc R . . . .
C10 C 0.1105(4) 0.9392(4) 0.5280(3) 0.0449(13) Uani 1 1 d . . . . .
H10 H 0.0535 0.9483 0.5480 0.054 Uiso 1 1 calc R . . . .
C19 C 0.6745(4) 0.8010(4) 0.5038(3) 0.0340(14) Uani 0.790(8) 1 d . . P A 1
H19A H 0.6621 0.8418 0.4645 0.051 Uiso 0.790(8) 1 calc GR . P A 1
H19B H 0.7410 0.7811 0.5081 0.051 Uiso 0.790(8) 1 calc GR . P A 1
H19C H 0.6644 0.8279 0.5489 0.051 Uiso 0.790(8) 1 calc GR . P A 1
C34 C 0.3308(3) 0.9888(3) 0.6711(3) 0.0393(11) Uani 1 1 d . . . . .
H34 H 0.3259 0.9928 0.6204 0.047 Uiso 1 1 calc R . . . .
C20 C 0.6155(5) 0.6880(5) 0.4128(4) 0.0373(16) Uani 0.790(8) 1 d . . P A 1
H20A H 0.5709 0.6409 0.4019 0.056 Uiso 0.790(8) 1 calc GR . P A 1
H20B H 0.6814 0.6682 0.4134 0.056 Uiso 0.790(8) 1 calc GR . P A 1
H20C H 0.6008 0.7317 0.3761 0.056 Uiso 0.790(8) 1 calc GR . P A 1
C24 C 0.6789(4) 0.7336(3) 0.7181(3) 0.0502(14) Uani 1 1 d . . . . .
H24 H 0.7076 0.6797 0.7261 0.060 Uiso 1 1 calc R . . . .
C14 C 0.0267(4) 0.8033(4) 0.3745(3) 0.0557(15) Uani 1 1 d . . . . .
H14 H 0.0071 0.7537 0.3963 0.067 Uiso 1 1 calc R . . . .
C16 C 0.0305(5) 0.9402(5) 0.3334(3) 0.0615(17) Uani 1 1 d . . . . .
H16 H 0.0139 0.9972 0.3231 0.074 Uiso 1 1 calc R . . . .
C25 C 0.7364(4) 0.8072(3) 0.7283(3) 0.0522(14) Uani 1 1 d . . . . .
H25 H 0.8035 0.8022 0.7434 0.063 Uiso 1 1 calc R . . . .
C42 C -0.0115(7) 0.9428(5) 0.1204(5) 0.106(3) Uani 1 1 d D U . . .
H42A H -0.0322 0.9524 0.1677 0.128 Uiso 1 1 calc R . . . .
H42B H -0.0657 0.9581 0.0827 0.128 Uiso 1 1 calc R . . . .
C41 C 0.0119(7) 0.8508(6) 0.1132(6) 0.130(3) Uani 1 1 d D U . . .
H41A H 0.0698 0.8365 0.1478 0.156 Uiso 1 1 calc R . . . .
H41B H 0.0261 0.8397 0.0641 0.156 Uiso 1 1 calc R . . . .
C43 C 0.0744(8) 0.9996(6) 0.1136(6) 0.128(3) Uani 1 1 d D U . . .
H43A H 0.1313 0.9789 0.1462 0.154 Uiso 1 1 calc R . . . .
H43B H 0.0888 0.9966 0.0638 0.154 Uiso 1 1 calc R . . . .
C40 C -0.0723(8) 0.7951(8) 0.1276(7) 0.149(4) Uani 1 1 d D U . . .
H40A H -0.1238 0.7955 0.0856 0.179 Uiso 1 1 calc R . . . .
H40B H -0.0990 0.8160 0.1700 0.179 Uiso 1 1 calc R . . . .
C39 C -0.0325(10) 0.7050(8) 0.1417(7) 0.168(5) Uani 1 1 d . U . . .
H39A H -0.0103 0.6835 0.0982 0.252 Uiso 1 1 calc GR . . . .
H39B H -0.0832 0.6683 0.1544 0.252 Uiso 1 1 calc GR . . . .
H39C H 0.0214 0.7060 0.1813 0.252 Uiso 1 1 calc GR . . . .
C44 C 0.0556(11) 1.0895(7) 0.1316(8) 0.193(5) Uani 1 1 d D U . . .
H44A H 0.0039 1.1122 0.0961 0.290 Uiso 1 1 calc GR . . . .
H44B H 0.1140 1.1228 0.1311 0.290 Uiso 1 1 calc GR . . . .
H44C H 0.0366 1.0923 0.1795 0.290 Uiso 1 1 calc GR . . . .
C18 C 0.6049(4) 0.7251(3) 0.4881(3) 0.0402(11) Uani 0.790(8) 1 d . . P A 1
H18 H 0.6223 0.6809 0.5256 0.048 Uiso 0.790(8) 1 calc R . P A 1
C19A C 0.6906(12) 0.7494(14) 0.4632(12) 0.0340(14) Uani 0.210(8) 1 d D . P A 2
H19D H 0.6758 0.7679 0.4131 0.051 Uiso 0.210(8) 1 calc GR . P A 2
H19E H 0.7347 0.7014 0.4664 0.051 Uiso 0.210(8) 1 calc GR . P A 2
H19F H 0.7207 0.7956 0.4928 0.051 Uiso 0.210(8) 1 calc GR . P A 2
C18A C 0.6049(4) 0.7251(3) 0.4881(3) 0.0402(11) Uani 0.210(8) 1 d D . P A 2
H18A H 0.6214 0.6817 0.5264 0.048 Uiso 0.210(8) 1 calc R . P A 2
C20A C 0.581(2) 0.678(2) 0.4125(14) 0.0373(16) Uani 0.210(8) 1 d D . P A 2
H20D H 0.5267 0.6397 0.4132 0.056 Uiso 0.210(8) 1 calc GR . P A 2
H20E H 0.6375 0.6451 0.4038 0.056 Uiso 0.210(8) 1 calc GR . P A 2
H20F H 0.5654 0.7192 0.3740 0.056 Uiso 0.210(8) 1 calc GR . 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 C8 2.091(5) . ?
Fe1 C12 2.047(5) . ?
Fe1 C9 2.049(5) . ?
Fe1 C15 2.045(6) . ?
Fe1 C13 2.054(5) . ?
Fe1 C11 2.031(5) . ?
Fe1 C17 2.050(5) . ?
Fe1 C10 2.037(5) . ?
Fe1 C14 2.049(6) . ?
Fe1 C16 2.043(6) . ?
P1 O1 1.503(3) . ?
P1 C27 1.804(4) . ?
P1 C33 1.807(4) . ?
P1 C21 1.798(4) . ?
Na1 Na1 3.122(3) 3_676 ?
Na1 O1 2.300(3) . ?
Na1 O1 2.283(3) 3_676 ?
Na1 N1 2.318(4) . ?
Na1 N2 2.322(4) . ?
O1 Na1 2.283(3) 3_676 ?
C22 H22 0.9300 . ?
C22 C21 1.401(6) . ?
C22 C23 1.389(7) . ?
C27 C28 1.405(6) . ?
C27 C32 1.392(6) . ?
N1 C1 1.325(6) . ?
N1 C8 1.394(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(6) . ?
N2 C2 1.320(6) . ?
N2 C18 1.462(6) . ?
N2 C18A 1.462(6) . ?
C33 C38 1.393(6) . ?
C33 C34 1.387(6) . ?
C21 C26 1.404(7) . ?
C1 C2 1.516(6) . ?
C1 C7 1.412(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(6) . ?
C31 C30 1.392(6) . ?
C32 H32 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.381(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.386(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(7) . ?
C3 C2 1.432(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(6) . ?
C6 C5 1.382(7) . ?
C8 C12 1.433(6) . ?
C8 C9 1.436(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.422(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.404(7) . ?
C7 H7 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.383(7) . ?
C35 C34 1.384(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.358(7) . ?
C5 H5 0.9300 . ?
C37 H37 0.9300 . ?
C29 H29 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.383(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(8) . ?
C15 C16 1.410(9) . ?
C13 H13 0.9300 . ?
C13 C17 1.406(8) . ?
C13 C14 1.418(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.410(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.440(8) . ?
C10 H10 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C18 1.524(7) . ?
C34 H34 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C18 1.530(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(8) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C25 H25 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.480(8) . ?
C42 C43 1.501(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.506(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.471(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.515(15) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C18 H18 0.9800 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C19A C18A 1.386(14) . ?
C18A H18A 0.9800 . ?
C18A C20A 1.568(18) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?

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
C12 Fe1 C8 40.51(18) . . ?
C12 Fe1 C9 68.2(2) . . ?
C12 Fe1 C13 124.7(2) . . ?
C12 Fe1 C17 107.3(2) . . ?
C12 Fe1 C14 162.0(2) . . ?
C9 Fe1 C8 40.58(18) . . ?
C9 Fe1 C13 123.4(2) . . ?
C9 Fe1 C17 157.9(2) . . ?
C9 Fe1 C14 109.5(2) . . ?
C15 Fe1 C8 161.3(2) . . ?
C15 Fe1 C12 156.5(2) . . ?
C15 Fe1 C9 124.4(2) . . ?
C15 Fe1 C13 67.9(2) . . ?
C15 Fe1 C17 68.5(2) . . ?
C15 Fe1 C14 39.8(2) . . ?
C13 Fe1 C8 109.1(2) . . ?
C11 Fe1 C8 68.5(2) . . ?
C11 Fe1 C12 40.81(19) . . ?
C11 Fe1 C9 68.3(2) . . ?
C11 Fe1 C15 120.7(2) . . ?
C11 Fe1 C13 160.4(2) . . ?
C11 Fe1 C17 123.4(2) . . ?
C11 Fe1 C10 40.6(2) . . ?
C11 Fe1 C14 156.5(2) . . ?
C11 Fe1 C16 106.4(2) . . ?
C17 Fe1 C8 121.9(2) . . ?
C17 Fe1 C13 40.1(2) . . ?
C10 Fe1 C8 67.89(19) . . ?
C10 Fe1 C12 68.0(2) . . ?
C10 Fe1 C9 40.18(19) . . ?
C10 Fe1 C15 107.6(2) . . ?
C10 Fe1 C13 158.2(2) . . ?
C10 Fe1 C17 160.2(2) . . ?
C10 Fe1 C14 122.5(2) . . ?
C10 Fe1 C16 123.4(2) . . ?
C14 Fe1 C8 126.1(2) . . ?
C14 Fe1 C13 40.5(2) . . ?
C14 Fe1 C17 67.7(2) . . ?
C16 Fe1 C8 157.4(2) . . ?
C16 Fe1 C12 121.3(2) . . ?
C16 Fe1 C9 159.9(2) . . ?
C16 Fe1 C15 40.4(2) . . ?
C16 Fe1 C13 68.0(2) . . ?
C16 Fe1 C17 41.2(2) . . ?
C16 Fe1 C14 67.2(3) . . ?
O1 P1 C27 112.06(18) . . ?
O1 P1 C33 111.09(19) . . ?
O1 P1 C21 111.29(18) . . ?
C27 P1 C33 106.96(19) . . ?
C21 P1 C27 110.3(2) . . ?
C21 P1 C33 104.77(19) . . ?
O1 Na1 Na1 47.30(8) 3_676 3_676 ?
O1 Na1 Na1 46.85(8) . 3_676 ?
O1 Na1 O1 94.15(11) 3_676 . ?
O1 Na1 N1 115.66(14) 3_676 . ?
O1 Na1 N1 117.85(13) . . ?
O1 Na1 N2 139.65(14) . . ?
O1 Na1 N2 119.52(13) 3_676 . ?
N1 Na1 Na1 131.37(14) . 3_676 ?
N1 Na1 N2 69.14(14) . . ?
N2 Na1 Na1 157.22(14) . 3_676 ?
P1 O1 Na1 126.90(17) . . ?
P1 O1 Na1 144.90(18) . 3_676 ?
Na1 O1 Na1 85.86(11) 3_676 . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.3(5) . . ?
C28 C27 P1 122.7(3) . . ?
C32 C27 P1 117.9(3) . . ?
C32 C27 C28 119.2(4) . . ?
C1 N1 Na1 120.4(3) . . ?
C1 N1 C8 123.2(4) . . ?
C8 N1 Na1 116.3(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.1 . . ?
C2 N2 Na1 118.1(3) . . ?
C2 N2 C18 121.3(4) . . ?
C2 N2 C18A 121.3(4) . . ?
C18 N2 Na1 119.1(3) . . ?
C18A N2 Na1 119.1(3) . . ?
C38 C33 P1 120.6(3) . . ?
C34 C33 P1 120.1(3) . . ?
C34 C33 C38 119.2(4) . . ?
C22 C21 P1 117.2(4) . . ?
C22 C21 C26 118.9(4) . . ?
C26 C21 P1 123.6(3) . . ?
N1 C1 C2 113.6(4) . . ?
N1 C1 C7 123.5(4) . . ?
C7 C1 C2 122.4(4) . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.3(4) . . ?
C37 C38 H38 119.9 . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H30 120.3 . . ?
C4 C3 H3 113.7 . . ?
C4 C3 C2 132.7(5) . . ?
C2 C3 H3 113.7 . . ?
C3 C4 H4 114.7 . . ?
C5 C4 C3 130.6(5) . . ?
C5 C4 H4 114.7 . . ?
N2 C2 C1 115.3(4) . . ?
N2 C2 C3 123.0(4) . . ?
C3 C2 C1 121.6(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C7 C6 H6 115.0 . . ?
C5 C6 H6 115.0 . . ?
C5 C6 C7 130.0(5) . . ?
N1 C8 Fe1 136.2(3) . . ?
N1 C8 C12 120.8(4) . . ?
N1 C8 C9 132.1(4) . . ?
C12 C8 Fe1 68.1(3) . . ?
C12 C8 C9 106.3(4) . . ?
C9 C8 Fe1 68.1(3) . . ?
Fe1 C12 H12 125.5 . . ?
C8 C12 Fe1 71.4(3) . . ?
C8 C12 H12 125.7 . . ?
C11 C12 Fe1 69.0(3) . . ?
C11 C12 C8 108.6(4) . . ?
C11 C12 H12 125.7 . . ?
Fe1 C9 H9 125.1 . . ?
C8 C9 Fe1 71.3(3) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 Fe1 69.4(3) . . ?
C10 C9 C8 108.5(4) . . ?
C10 C9 H9 125.7 . . ?
C1 C7 H7 113.7 . . ?
C6 C7 C1 132.7(5) . . ?
C6 C7 H7 113.7 . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C34 120.3(5) . . ?
C34 C35 H35 119.8 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C4 C5 C6 125.1(5) . . ?
C4 C5 H5 117.5 . . ?
C6 C5 H5 117.5 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.7(5) . . ?
C25 C26 H26 120.2 . . ?
Fe1 C15 H15 125.5 . . ?
C14 C15 Fe1 70.3(3) . . ?
C14 C15 H15 126.0 . . ?
C14 C15 C16 107.9(5) . . ?
C16 C15 Fe1 69.8(3) . . ?
C16 C15 H15 126.0 . . ?
Fe1 C13 H13 126.1 . . ?
C17 C13 Fe1 69.8(3) . . ?
C17 C13 H13 126.0 . . ?
C17 C13 C14 107.9(5) . . ?
C14 C13 Fe1 69.6(3) . . ?
C14 C13 H13 126.0 . . ?
Fe1 C11 H11 125.2 . . ?
C12 C11 Fe1 70.2(3) . . ?
C12 C11 H11 126.2 . . ?
C10 C11 Fe1 69.9(3) . . ?
C10 C11 C12 107.6(4) . . ?
C10 C11 H11 126.2 . . ?
Fe1 C17 H17 125.9 . . ?
C13 C17 Fe1 70.1(3) . . ?
C13 C17 H17 126.5 . . ?
C13 C17 C16 107.1(5) . . ?
C16 C17 Fe1 69.1(3) . . ?
C16 C17 H17 126.5 . . ?
Fe1 C10 H10 126.2 . . ?
C9 C10 Fe1 70.4(3) . . ?
C9 C10 C11 109.0(4) . . ?
C9 C10 H10 125.5 . . ?
C11 C10 Fe1 69.5(3) . . ?
C11 C10 H10 125.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
Fe1 C14 H14 126.2 . . ?
C15 C14 Fe1 70.0(3) . . ?
C15 C14 C13 109.1(5) . . ?
C15 C14 H14 125.5 . . ?
C13 C14 Fe1 70.0(3) . . ?
C13 C14 H14 125.5 . . ?
Fe1 C16 H16 126.0 . . ?
C15 C16 Fe1 69.9(3) . . ?
C15 C16 C17 108.0(6) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 Fe1 69.7(3) . . ?
C17 C16 H16 126.0 . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
H42A C42 H42B 107.9 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C41 C42 C43 112.2(8) . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 C40 110.9(9) . . ?
H41A C41 H41B 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 C42 111.9(10) . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C41 C40 H40A 110.3 . . ?
C41 C40 H40B 110.3 . . ?
C41 C40 C39 107.1(10) . . ?
H40A C40 H40B 108.6 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C18 C19 107.9(4) . . ?
N2 C18 C20 112.5(5) . . ?
N2 C18 H18 109.2 . . ?
C19 C18 C20 108.7(4) . . ?
C19 C18 H18 109.2 . . ?
C20 C18 H18 109.2 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
N2 C18A H18A 108.1 . . ?
N2 C18A C20A 97.1(12) . . ?
C19A C18A N2 141.2(10) . . ?
C19A C18A H18A 108.1 . . ?
C19A C18A C20A 84.6(12) . . ?
C20A C18A H18A 108.1 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 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 C8 C12 C11 59.2(4) . . . . ?
Fe1 C8 C9 C10 -59.7(3) . . . . ?
Fe1 C12 C11 C10 60.2(4) . . . . ?
Fe1 C9 C10 C11 -59.0(4) . . . . ?
Fe1 C15 C14 C13 -59.2(4) . . . . ?
Fe1 C15 C16 C17 59.5(4) . . . . ?
Fe1 C13 C17 C16 -59.5(4) . . . . ?
Fe1 C13 C14 C15 59.2(4) . . . . ?
Fe1 C11 C10 C9 59.5(4) . . . . ?
Fe1 C17 C16 C15 -59.6(4) . . . . ?
P1 C27 C28 C29 -173.8(3) . . . . ?
P1 C27 C32 C31 174.8(3) . . . . ?
P1 C33 C38 C37 -178.0(4) . . . . ?
P1 C33 C34 C35 177.6(4) . . . . ?
P1 C21 C26 C25 -176.1(4) . . . . ?
Na1 N1 C1 C2 2.9(5) . . . . ?
Na1 N1 C1 C7 -169.6(3) . . . . ?
Na1 N1 C8 Fe1 118.4(4) . . . . ?
Na1 N1 C8 C12 28.8(5) . . . . ?
Na1 N1 C8 C9 -139.1(5) . . . . ?
Na1 N2 C2 C1 21.8(5) . . . . ?
Na1 N2 C2 C3 -154.0(3) . . . . ?
Na1 N2 C18 C19 7.1(5) . . . . ?
Na1 N2 C18 C20 -112.8(4) . . . . ?
Na1 N2 C18A C19A -33.1(16) . . . . ?
Na1 N2 C18A C20A -123.3(13) . . . . ?
O1 P1 C27 C28 -165.7(3) . . . . ?
O1 P1 C27 C32 19.5(4) . . . . ?
O1 P1 C33 C38 -176.0(3) . . . . ?
O1 P1 C33 C34 6.1(4) . . . . ?
O1 P1 C21 C22 -73.8(4) . . . . ?
O1 P1 C21 C26 100.5(4) . . . . ?
C22 C21 C26 C25 -1.9(7) . . . . ?
C22 C23 C24 C25 -1.3(8) . . . . ?
C27 P1 O1 Na1 152.0(2) . . . . ?
C27 P1 O1 Na1 -3.6(4) . . . 3_676 ?
C27 P1 C33 C38 -53.4(4) . . . . ?
C27 P1 C33 C34 128.7(4) . . . . ?
C27 P1 C21 C22 161.1(3) . . . . ?
C27 P1 C21 C26 -24.6(4) . . . . ?
C27 C28 C29 C30 -1.0(6) . . . . ?
N1 C1 C2 N2 -16.1(5) . . . . ?
N1 C1 C2 C3 159.8(4) . . . . ?
N1 C1 C7 C6 -171.0(5) . . . . ?
N1 C8 C12 Fe1 131.7(4) . . . . ?
N1 C8 C12 C11 -169.1(4) . . . . ?
N1 C8 C9 Fe1 -133.3(5) . . . . ?
N1 C8 C9 C10 167.1(5) . . . . ?
C28 C27 C32 C31 -0.2(6) . . . . ?
C33 P1 O1 Na1 -88.4(2) . . . . ?
C33 P1 O1 Na1 116.0(3) . . . 3_676 ?
C33 P1 C27 C28 72.3(4) . . . . ?
C33 P1 C27 C32 -102.5(3) . . . . ?
C33 P1 C21 C22 46.3(4) . . . . ?
C33 P1 C21 C26 -139.4(4) . . . . ?
C33 C38 C37 C36 0.2(7) . . . . ?
C21 P1 O1 Na1 28.0(3) . . . . ?
C21 P1 O1 Na1 -127.7(3) . . . 3_676 ?
C21 P1 C27 C28 -41.1(4) . . . . ?
C21 P1 C27 C32 144.1(3) . . . . ?
C21 P1 C33 C38 63.7(4) . . . . ?
C21 P1 C33 C34 -114.2(4) . . . . ?
C21 C22 C23 C24 1.3(7) . . . . ?
C21 C26 C25 C24 2.0(8) . . . . ?
C1 N1 C8 Fe1 -64.8(6) . . . . ?
C1 N1 C8 C12 -154.5(4) . . . . ?
C1 N1 C8 C9 37.6(7) . . . . ?
C31 C30 C29 C28 0.4(7) . . . . ?
C32 C27 C28 C29 0.9(6) . . . . ?
C32 C31 C30 C29 0.4(7) . . . . ?
C38 C33 C34 C35 -0.4(7) . . . . ?
C30 C31 C32 C27 -0.5(7) . . . . ?
C3 C4 C5 C6 -5.9(8) . . . . ?
C4 C3 C2 N2 -168.2(5) . . . . ?
C4 C3 C2 C1 16.2(7) . . . . ?
C2 N2 C18 C19 -158.9(4) . . . . ?
C2 N2 C18 C20 81.2(6) . . . . ?
C2 N2 C18A C19A 160.9(16) . . . . ?
C2 N2 C18A C20A 70.7(14) . . . . ?
C2 C1 C7 C6 17.2(7) . . . . ?
C2 C3 C4 C5 4.1(8) . . . . ?
C23 C22 C21 P1 174.9(3) . . . . ?
C23 C22 C21 C26 0.3(7) . . . . ?
C23 C24 C25 C26 -0.4(8) . . . . ?
C8 N1 C1 C2 -173.7(4) . . . . ?
C8 N1 C1 C7 13.9(6) . . . . ?
C8 C12 C11 Fe1 -60.7(3) . . . . ?
C8 C12 C11 C10 -0.4(6) . . . . ?
C8 C9 C10 Fe1 60.8(3) . . . . ?
C8 C9 C10 C11 1.9(6) . . . . ?
C12 C8 C9 Fe1 57.6(3) . . . . ?
C12 C8 C9 C10 -2.1(5) . . . . ?
C12 C11 C10 Fe1 -60.4(4) . . . . ?
C12 C11 C10 C9 -0.9(6) . . . . ?
C9 C8 C12 Fe1 -57.6(3) . . . . ?
C9 C8 C12 C11 1.5(5) . . . . ?
C7 C1 C2 N2 156.4(4) . . . . ?
C7 C1 C2 C3 -27.7(6) . . . . ?
C7 C6 C5 C4 -6.6(8) . . . . ?
C35 C36 C37 C38 0.1(8) . . . . ?
C36 C35 C34 C33 0.6(8) . . . . ?
C5 C6 C7 C1 3.7(9) . . . . ?
C13 C17 C16 Fe1 60.1(4) . . . . ?
C13 C17 C16 C15 0.5(6) . . . . ?
C17 C13 C14 Fe1 -59.5(4) . . . . ?
C17 C13 C14 C15 -0.3(6) . . . . ?
C34 C33 C38 C37 -0.1(7) . . . . ?
C34 C35 C36 C37 -0.5(8) . . . . ?
C14 C15 C16 Fe1 -60.2(4) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C14 C13 C17 Fe1 59.4(4) . . . . ?
C14 C13 C17 C16 -0.1(6) . . . . ?
C16 C15 C14 Fe1 59.9(4) . . . . ?
C16 C15 C14 C13 0.7(7) . . . . ?
C42 C41 C40 C39 -163.4(10) . . . . ?
C41 C42 C43 C44 -171.4(10) . . . . ?
C43 C42 C41 C40 174.4(9) . . . . ?
C18 N2 C2 C1 -172.0(4) . . . . ?
C18 N2 C2 C3 12.1(6) . . . . ?
C18A N2 C2 C1 -172.0(4) . . . . ?
C18A N2 C2 C3 12.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
