# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1543603'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H12 Co N5 O6'
_chemical_formula_weight         417.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'

_cell_length_a                   11.38150(10)
_cell_length_b                   20.5728(5)
_cell_length_c                   34.5573(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8091.6(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4420
_cell_measurement_theta_min      4.6180
_cell_measurement_theta_max      70.7040

_exptl_crystal_description       block
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             3392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    7.009
_shelx_estimated_absorpt_T_min   0.228
_shelx_estimated_absorpt_T_max   0.349
_exptl_absorpt_correction_T_min  0.55642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            13793
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         4.621
_diffrn_reflns_theta_max         71.359
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1971
_reflns_number_gt                1594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+3.9683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1971
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1472
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.1250 0.1250 0.28922(2) 0.0480(2) Uani 1 2 d S T P . .
O1 O 0.1261(3) -0.0479(2) 0.33609(12) 0.1296(14) Uani 1 1 d . . . . .
O2 O 0.1400(2) 0.0575(2) 0.34610(9) 0.1130(12) Uani 1 1 d . . . . .
O3 O 0.12116(19) 0.02155(14) 0.28985(6) 0.0730(7) Uani 1 1 d . . . . .
N1 N 0.3140(2) 0.12540(12) 0.29073(6) 0.0537(6) Uani 1 1 d . . . . .
N2 N 0.1250 0.1250 0.22724(8) 0.0488(7) Uani 1 2 d S T P . .
N3 N 0.1296(2) 0.00830(18) 0.32523(8) 0.0716(8) Uani 1 1 d . . . . .
C1 C 0.3743(3) 0.1442(4) 0.32088(11) 0.122(2) Uani 1 1 d . . . . .
H1 H 0.3329 0.1585 0.3424 0.147 Uiso 1 1 calc R U . . .
C2 C 0.4952(3) 0.1441(3) 0.32281(10) 0.122(2) Uani 1 1 d . . . . .
H2 H 0.5328 0.1573 0.3454 0.147 Uiso 1 1 calc R U . . .
C3 C 0.5598(2) 0.12473(14) 0.29174(7) 0.0520(7) Uani 1 1 d . . . . .
C4 C 0.4978(3) 0.10447(19) 0.26035(10) 0.0710(9) Uani 1 1 d . . . . .
H4 H 0.5372 0.0905 0.2383 0.085 Uiso 1 1 calc R U . . .
C5 C 0.3764(2) 0.1046(2) 0.26111(11) 0.0714(10) Uani 1 1 d . . . . .
H5 H 0.3366 0.0892 0.2395 0.086 Uiso 1 1 calc R U . . .
C6 C 0.0866(3) 0.07410(16) 0.20703(7) 0.0584(7) Uani 1 1 d . . . . .
H6 H 0.0591 0.0380 0.2205 0.070 Uiso 1 1 calc R U . . .
C7 C 0.0857(3) 0.07240(16) 0.16729(8) 0.0641(8) Uani 1 1 d . . . . .
H7 H 0.0585 0.0357 0.1544 0.077 Uiso 1 1 calc R U . . .
C8 C 0.1250 0.1250 0.14669(10) 0.0516(9) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.129(3) 2 ?
Co1 O3 2.129(3) . ?
Co1 N2 2.142(3) . ?
Co1 N1 2.152(2) . ?
Co1 N1 2.152(2) 2 ?
O1 N3 1.216(5) . ?
O2 N3 1.249(5) . ?
O3 N3 1.256(3) . ?
N1 C1 1.306(4) . ?
N1 C5 1.317(4) . ?
N2 C6 1.332(3) 2 ?
N2 C6 1.332(3) . ?
C1 C2 1.378(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(4) . ?
C3 C3 1.485(6) 2_655 ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.374(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.371(4) . ?
C7 H7 0.9300 . ?
C8 C7 1.371(4) 2 ?
C8 C8 1.499(7) 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
O3 Co1 O3 178.82(11) 2 . ?
O3 Co1 N2 90.59(6) 2 . ?
O3 Co1 N2 90.59(6) . . ?
O3 Co1 N1 88.59(9) 2 . ?
O3 Co1 N1 91.38(9) . . ?
N2 Co1 N1 91.39(6) . . ?
O3 Co1 N1 91.38(9) 2 2 ?
O3 Co1 N1 88.59(9) . 2 ?
N2 Co1 N1 91.39(6) . 2 ?
N1 Co1 N1 177.22(11) . 2 ?
N3 O3 Co1 103.0(2) . . ?
C1 N1 C5 115.6(3) . . ?
C1 N1 Co1 123.1(2) . . ?
C5 N1 Co1 121.27(19) . . ?
C6 N2 C6 116.8(3) 2 . ?
C6 N2 Co1 121.62(16) 2 . ?
C6 N2 Co1 121.62(16) . . ?
O1 N3 O2 126.6(4) . . ?
O1 N3 O3 120.3(4) . . ?
O2 N3 O3 113.2(4) . . ?
N1 C1 C2 124.3(3) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 116.1(3) . . ?
C4 C3 C3 121.4(2) . 2_655 ?
C2 C3 C3 122.5(2) . 2_655 ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 123.7(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C7 123.1(3) . . ?
N2 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C7 117.4(3) . 2 ?
C7 C8 C8 121.30(17) . 3 ?
C7 C8 C8 121.30(17) 2 3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O3 N3 O1 177.5(3) . . . . ?
Co1 O3 N3 O2 -1.8(3) . . . . ?
C5 N1 C1 C2 0.9(8) . . . . ?
Co1 N1 C1 C2 179.1(5) . . . . ?
N1 C1 C2 C3 1.3(10) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
C1 C2 C3 C3 178.3(5) . . . 2_655 ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C3 C4 C5 -179.8(4) 2_655 . . . ?
C1 N1 C5 C4 -2.5(6) . . . . ?
Co1 N1 C5 C4 179.3(3) . . . . ?
C3 C4 C5 N1 2.0(7) . . . . ?
C6 N2 C6 C7 0.2(2) 2 . . . ?
Co1 N2 C6 C7 -179.8(2) . . . . ?
N2 C6 C7 C8 -0.4(5) . . . . ?
C6 C7 C8 C7 0.2(2) . . . 2 ?
C6 C7 C8 C8 -179.8(2) . . . 3 ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.053


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.498 -0.001 1862 141 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1534717'
_audit_update_record             
;
2017-02-25 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H98 Co4 Fe4 N8 O33'
_chemical_formula_weight         2254.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.0270(6)
_cell_length_b                   18.4421(7)
_cell_length_c                   32.2078(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9519.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4215
_cell_measurement_theta_min      4.5490
_cell_measurement_theta_max      58.3900

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             4632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    10.798
_shelx_estimated_absorpt_T_min   0.190
_shelx_estimated_absorpt_T_max   0.334
_exptl_absorpt_correction_T_min  0.23648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            66231
_diffrn_reflns_av_unetI/netI     0.3459
_diffrn_reflns_av_R_equivalents  0.3218
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.644
_diffrn_reflns_theta_max         71.232
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18172
_reflns_number_gt                5514
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1159P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18172
_refine_ls_number_parameters     1213
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.3072
_refine_ls_R_factor_gt           0.1322
_refine_ls_wR_factor_ref         0.3831
_refine_ls_wR_factor_gt          0.2743
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0697(3) -0.1458(3) 0.78520(15) 0.0512(12) Uani 1 1 d . . . . .
Co2 Co 0.5735(3) -0.1786(2) 0.53092(15) 0.0515(13) Uani 1 1 d . . . . .
Co3 Co 0.4236(3) 0.4027(3) 0.46727(15) 0.0529(13) Uani 1 1 d . . . . .
Co4 Co -0.0643(3) 0.4428(3) 0.20872(14) 0.0505(12) Uani 1 1 d . . . . .
Fe1 Fe 0.8510(3) 0.1016(3) 0.80522(15) 0.0528(12) Uani 1 1 d . . . . .
Fe2 Fe 0.4995(3) 0.1150(3) 0.52044(17) 0.0615(14) Uani 1 1 d . . . . .
Fe3 Fe 0.1457(3) 0.6970(3) 0.18976(16) 0.0567(13) Uani 1 1 d . . . . .
Fe4 Fe 0.6470(4) 0.6051(3) 0.42507(18) 0.0715(16) Uani 1 1 d . . . . .
O1 O 1.0171(12) -0.0462(9) 0.8037(7) 0.059(6) Uani 1 1 d . . . . .
O2 O 0.9213(13) -0.0835(10) 0.8468(7) 0.068(6) Uani 1 1 d . . . . .
O3 O 0.7796(14) 0.2915(12) 0.7770(8) 0.088(8) Uani 1 1 d . . . . .
O4 O 0.8768(15) 0.2566(11) 0.7318(7) 0.073(7) Uani 1 1 d . . . . .
O5 O 1.1469(15) -0.0851(14) 0.7448(6) 0.088(8) Uani 1 1 d . . . . .
H5A H 1.1176 -0.0615 0.7264 0.132 Uiso 1 1 d R U . . .
H5B H 1.1804 -0.1142 0.7316 0.132 Uiso 1 1 d R U . . .
O6 O 0.9918(14) -0.2052(12) 0.8262(7) 0.088(8) Uani 1 1 d . . . . .
H6A H 1.0184 -0.2429 0.8361 0.132 Uiso 1 1 d R U . . .
H6B H 0.9471 -0.2211 0.8134 0.132 Uiso 1 1 d R U . . .
O7 O 0.5788(12) -0.0709(11) 0.5353(6) 0.056(5) Uani 1 1 d . . . . .
O8 O 0.5045(17) -0.0520(13) 0.5917(8) 0.096(9) Uani 1 1 d . U . . .
O9 O 0.3348(15) 0.2717(14) 0.5180(9) 0.099(10) Uani 1 1 d . . . . .
O10 O 0.4251(12) 0.2924(10) 0.4679(6) 0.057(5) Uani 1 1 d . . . . .
O11 O -0.1397(12) 0.5032(10) 0.2483(6) 0.063(6) Uani 1 1 d . . . . .
H11A H -0.1116 0.5171 0.2692 0.095 Uiso 1 1 d R U . . .
H11B H -0.1802 0.4770 0.2564 0.095 Uiso 1 1 d R U . . .
O12 O 0.0210(10) 0.3913(12) 0.1688(6) 0.062(6) Uani 1 1 d . . . . .
H12A H 0.0477 0.3580 0.1819 0.093 Uiso 1 1 d R U . . .
H12B H 0.0562 0.4226 0.1595 0.093 Uiso 1 1 d R U . . .
O13 O -0.0131(12) 0.5404(10) 0.1881(6) 0.056(5) Uani 1 1 d . . . . .
O14 O 0.0896(13) 0.5115(12) 0.1476(8) 0.086(8) Uani 1 1 d . . . . .
O15 O 0.2112(15) 0.8831(12) 0.2264(8) 0.092(8) Uani 1 1 d . . . . .
O16 O 0.1143(13) 0.8447(10) 0.2714(7) 0.064(6) Uani 1 1 d . . . . .
O17 O 0.3285(11) 0.4099(12) 0.5115(6) 0.069(6) Uani 1 1 d . . . . .
H17A H 0.2953 0.4437 0.5046 0.103 Uiso 1 1 d R U . . .
H17B H 0.3496 0.4195 0.5351 0.103 Uiso 1 1 d R U . . .
O18 O 0.4428(14) 0.5143(11) 0.4565(7) 0.069(6) Uani 1 1 d . . . . .
O19 O 0.5139(12) 0.4327(12) 0.4195(7) 0.070(6) Uani 1 1 d . . . . .
O20 O 0.5852(13) 0.7082(10) 0.5204(6) 0.061(6) Uani 1 1 d . . . . .
O21 O 0.6684(12) 0.7836(13) 0.4872(7) 0.070(7) Uani 1 1 d . . . . .
O22 O 0.4758(12) -0.1810(11) 0.5728(7) 0.075(7) Uani 1 1 d . . . . .
H22A H 0.4943 -0.1953 0.5964 0.113 Uiso 1 1 d R U . . .
H22B H 0.4379 -0.2106 0.5646 0.113 Uiso 1 1 d R U . . .
N1 N 0.9772(17) -0.1549(16) 0.7373(8) 0.071(8) Uani 1 1 d . . . . .
N2 N 0.6671(15) -0.1862(12) 0.5774(7) 0.048(6) Uani 1 1 d . . . . .
N3 N 0.4849(16) -0.1649(17) 0.4830(8) 0.070(9) Uani 1 1 d . . . . .
N4 N 0.1615(16) -0.0644(15) 0.3387(8) 0.064(8) Uani 1 1 d . . . . .
N5 N 0.5201(14) 0.4047(17) 0.5151(8) 0.063(8) Uani 1 1 d . . . . .
N6 N 0.8328(15) 0.3634(13) 0.6676(7) 0.051(6) Uani 1 1 d . . . . .
N7 N 0.3312(13) 0.3997(13) 0.4185(8) 0.051(6) Uani 1 1 d . . . . .
N8 N 0.0275(15) 0.4319(14) 0.2563(6) 0.052(7) Uani 1 1 d . . . . .
C1 C 0.9591(16) -0.0328(19) 0.8282(10) 0.057(9) Uani 1 1 d . . . . .
C2 C 0.9374(17) 0.0428(16) 0.8367(9) 0.047(7) Uani 1 1 d . . . . .
C3 C 0.874(2) 0.0690(19) 0.8627(10) 0.065(9) Uani 1 1 d . . . . .
H3 H 0.8374 0.0403 0.8780 0.078 Uiso 1 1 calc R U . . .
C4 C 0.874(2) 0.138(2) 0.8621(9) 0.066(10) Uani 1 1 d . . . . .
H4 H 0.8377 0.1679 0.8769 0.079 Uiso 1 1 calc R U . . .
C5 C 0.9376(16) 0.1629(15) 0.8356(8) 0.043(7) Uani 1 1 d . . . . .
H5 H 0.9521 0.2110 0.8308 0.052 Uiso 1 1 calc R U . . .
C6 C 0.9748(14) 0.1026(15) 0.8179(8) 0.038(6) Uani 1 1 d . . . . .
H6 H 1.0162 0.1021 0.7977 0.045 Uiso 1 1 calc R U . . .
C7 C 0.8380(15) 0.1073(17) 0.7429(9) 0.058(9) Uani 1 1 d . . . . .
H7 H 0.8809 0.1087 0.7235 0.069 Uiso 1 1 calc R U . . .
C8 C 0.798(2) 0.0424(17) 0.7600(10) 0.069(10) Uani 1 1 d . . . . .
H8 H 0.8120 -0.0047 0.7523 0.082 Uiso 1 1 calc R U . . .
C9 C 0.7364(16) 0.0595(18) 0.7894(10) 0.066(10) Uani 1 1 d . . . . .
H9 H 0.7040 0.0281 0.8052 0.080 Uiso 1 1 calc R U . . .
C10 C 0.7357(16) 0.1379(14) 0.7890(10) 0.058(9) Uani 1 1 d . . . . .
H10 H 0.6990 0.1660 0.8046 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7984(16) 0.1677(16) 0.7618(9) 0.046(7) Uani 1 1 d . . . . .
C12 C 0.821(2) 0.2433(18) 0.7571(9) 0.063(10) Uani 1 1 d . . . . .
C13 C 0.951(2) -0.0996(19) 0.7131(12) 0.091(14) Uani 1 1 d . . . . .
H13 H 0.9722 -0.0535 0.7181 0.110 Uiso 1 1 calc R U . . .
C14 C 0.894(2) -0.108(2) 0.6813(12) 0.093(13) Uani 1 1 d . . . . .
H14 H 0.8827 -0.0679 0.6646 0.112 Uiso 1 1 calc R U . . .
C15 C 0.855(2) -0.1684(18) 0.6731(11) 0.065(9) Uani 1 1 d . . . . .
C16 C 0.879(2) -0.2281(16) 0.6985(9) 0.065(10) Uani 1 1 d . . . . .
H16 H 0.8544 -0.2732 0.6942 0.078 Uiso 1 1 calc R U . . .
C17 C 0.9375(19) -0.2199(17) 0.7294(10) 0.063(9) Uani 1 1 d . . . . .
H17 H 0.9509 -0.2599 0.7457 0.076 Uiso 1 1 calc R U . . .
C18 C 0.791(2) -0.1776(15) 0.6405(9) 0.051(8) Uani 1 1 d . . . . .
C19 C 0.7997(19) -0.1442(16) 0.6033(10) 0.065(10) Uani 1 1 d . . . . .
H19 H 0.8472 -0.1163 0.5988 0.079 Uiso 1 1 calc R U . . .
C20 C 0.7408(18) -0.1497(16) 0.5715(9) 0.054(8) Uani 1 1 d . . . . .
H20 H 0.7517 -0.1283 0.5459 0.065 Uiso 1 1 calc R U . . .
C21 C 0.7161(19) -0.2177(16) 0.6459(10) 0.058(9) Uani 1 1 d . . . . .
H21 H 0.7057 -0.2434 0.6702 0.070 Uiso 1 1 calc R U . . .
C22 C 0.659(2) -0.2170(17) 0.6134(10) 0.067(10) Uani 1 1 d . . . . .
H22 H 0.6090 -0.2414 0.6180 0.080 Uiso 1 1 calc R U . . .
C23 C 0.550(2) -0.0276(18) 0.5602(10) 0.063(8) Uani 1 1 d . U . . .
C24 C 0.561(2) 0.0511(17) 0.5593(10) 0.067(9) Uani 1 1 d . U . . .
C25 C 0.5152(18) 0.1066(18) 0.5815(10) 0.068(9) Uani 1 1 d . U . . .
H25 H 0.4724 0.0998 0.6006 0.081 Uiso 1 1 calc R U . . .
C26 C 0.549(2) 0.1735(18) 0.5681(9) 0.065(9) Uani 1 1 d . U . . .
H26 H 0.5357 0.2186 0.5792 0.077 Uiso 1 1 calc R U . . .
C27 C 0.610(2) 0.162(2) 0.5340(16) 0.12(2) Uani 1 1 d . . . . .
H27 H 0.6362 0.1966 0.5177 0.140 Uiso 1 1 calc R U . . .
C28 C 0.6191(18) 0.092(3) 0.5320(10) 0.087(13) Uani 1 1 d . . . . .
H28 H 0.6584 0.0696 0.5151 0.104 Uiso 1 1 calc R U . . .
C29 C 0.477(2) 0.1444(19) 0.4608(11) 0.081(12) Uani 1 1 d . . . . .
H29 H 0.5116 0.1713 0.4434 0.097 Uiso 1 1 calc R U . . .
C30 C 0.476(2) 0.0701(18) 0.4658(11) 0.068(10) Uani 1 1 d . . . . .
H30 H 0.5106 0.0380 0.4520 0.082 Uiso 1 1 calc R U . . .
C31 C 0.414(2) 0.0492(19) 0.4948(10) 0.068(10) Uani 1 1 d . . . . .
H31 H 0.4017 0.0019 0.5027 0.082 Uiso 1 1 calc R U . . .
C32 C 0.3722(17) 0.1136(18) 0.5102(9) 0.061(9) Uani 1 1 d . . . . .
H32 H 0.3292 0.1157 0.5295 0.073 Uiso 1 1 calc R U . . .
C33 C 0.4101(19) 0.172(2) 0.4899(9) 0.072(12) Uani 1 1 d . . . . .
C34 C 0.394(3) 0.249(2) 0.4877(13) 0.091(16) Uani 1 1 d . . . . .
C35 C 0.501(2) -0.122(2) 0.4519(10) 0.098(17) Uani 1 1 d . . . . .
H35 H 0.5556 -0.1050 0.4498 0.118 Uiso 1 1 calc R U . . .
C36 C 0.4426(18) -0.098(2) 0.4200(9) 0.076(11) Uani 1 1 d . . . . .
H36 H 0.4588 -0.0667 0.3989 0.091 Uiso 1 1 calc R U . . .
C37 C 0.3623(16) -0.124(2) 0.4225(10) 0.072(10) Uani 1 1 d D . . . .
C38 C 0.347(2) -0.1793(19) 0.4530(11) 0.082(11) Uani 1 1 d . . . . .
H38 H 0.2962 -0.2031 0.4533 0.098 Uiso 1 1 calc R U . . .
C39 C 0.4078(19) -0.198(2) 0.4822(11) 0.085(12) Uani 1 1 d . . . . .
H39 H 0.3957 -0.2334 0.5017 0.102 Uiso 1 1 calc R U . . .
C40 C 0.2912(17) -0.1015(14) 0.3948(9) 0.049(7) Uani 1 1 d D . . . .
C41 C 0.3071(19) -0.0709(17) 0.3558(9) 0.061(9) Uani 1 1 d . . . . .
H41 H 0.3620 -0.0622 0.3479 0.074 Uiso 1 1 calc R U . . .
C42 C 0.2444(15) -0.0535(13) 0.3289(8) 0.037(6) Uani 1 1 d . . . . .
H42 H 0.2579 -0.0336 0.3032 0.044 Uiso 1 1 calc R U . . .
C43 C 0.2096(17) -0.1092(18) 0.4041(9) 0.061(9) Uani 1 1 d . . . . .
H43 H 0.1938 -0.1293 0.4294 0.073 Uiso 1 1 calc R U . . .
C44 C 0.1481(17) -0.0869(17) 0.3753(10) 0.060(9) Uani 1 1 d . . . . .
H44 H 0.0928 -0.0889 0.3841 0.071 Uiso 1 1 calc R U . . .
C45 C 0.587(2) 0.368(2) 0.5066(10) 0.077(11) Uani 1 1 d . . . . .
H45 H 0.5921 0.3454 0.4810 0.093 Uiso 1 1 calc R U . . .
C46 C 0.654(2) 0.3630(18) 0.5363(11) 0.074(10) Uani 1 1 d . . . . .
H46 H 0.7027 0.3395 0.5287 0.089 Uiso 1 1 calc R U . . .
C47 C 0.6475(17) 0.3907(16) 0.5745(10) 0.050(7) Uani 1 1 d . . . . .
C48 C 0.5752(19) 0.4318(16) 0.5809(10) 0.063(9) Uani 1 1 d . . . . .
H48 H 0.5684 0.4566 0.6058 0.075 Uiso 1 1 calc R U . . .
C49 C 0.5144(18) 0.4362(19) 0.5512(11) 0.074(11) Uani 1 1 d . . . . .
H49 H 0.4667 0.4629 0.5571 0.089 Uiso 1 1 calc R U . . .
C50 C 0.7113(16) 0.3841(18) 0.6079(10) 0.060(9) Uani 1 1 d . . . . .
C51 C 0.789(2) 0.3858(17) 0.5970(9) 0.066(9) Uani 1 1 d . . . . .
H51 H 0.8041 0.3917 0.5693 0.079 Uiso 1 1 calc R U . . .
C52 C 0.849(2) 0.3786(18) 0.6275(12) 0.077(11) Uani 1 1 d . . . . .
H52 H 0.9050 0.3847 0.6198 0.092 Uiso 1 1 calc R U . . .
C53 C 0.7530(18) 0.3627(17) 0.6762(9) 0.061(9) Uani 1 1 d . . . . .
H53 H 0.7380 0.3561 0.7039 0.073 Uiso 1 1 calc R U . . .
C54 C 0.6888(18) 0.371(2) 0.6478(8) 0.074(12) Uani 1 1 d . . . . .
H54 H 0.6331 0.3675 0.6556 0.089 Uiso 1 1 calc R U . . .
C55 C 0.314(2) 0.3457(18) 0.3885(12) 0.081(12) Uani 1 1 d . . . . .
H55 H 0.3436 0.3025 0.3911 0.097 Uiso 1 1 calc R U . . .
C56 C 0.259(3) 0.3497(18) 0.3562(11) 0.102(16) Uani 1 1 d . . . . .
H56 H 0.2546 0.3133 0.3363 0.123 Uiso 1 1 calc R U . . .
C57 C 0.2107(16) 0.4094(16) 0.3549(11) 0.061(9) Uani 1 1 d . . . . .
C58 C 0.224(2) 0.4644(19) 0.3828(12) 0.081(12) Uani 1 1 d . . . . .
H58 H 0.1944 0.5074 0.3807 0.097 Uiso 1 1 calc R U . . .
C59 C 0.2832(19) 0.4563(17) 0.4144(13) 0.083(12) Uani 1 1 d . . . . .
H59 H 0.2885 0.4935 0.4338 0.100 Uiso 1 1 calc R U . . .
C60 C 0.1463(19) 0.415(2) 0.3219(9) 0.065(10) Uani 1 1 d . . . . .
C61 C 0.1177(17) 0.3605(16) 0.2977(10) 0.057(9) Uani 1 1 d . . . . .
H61 H 0.1402 0.3145 0.3017 0.069 Uiso 1 1 calc R U . . .
C62 C 0.0586(17) 0.3689(17) 0.2683(9) 0.057(9) Uani 1 1 d . . . . .
H62 H 0.0383 0.3272 0.2556 0.068 Uiso 1 1 calc R U . . .
C63 C 0.114(2) 0.483(2) 0.3100(11) 0.077(11) Uani 1 1 d . . . . .
H63 H 0.1321 0.5241 0.3237 0.092 Uiso 1 1 calc R U . . .
C64 C 0.058(2) 0.489(2) 0.2788(9) 0.075(11) Uani 1 1 d . . . . .
H64 H 0.0384 0.5348 0.2724 0.089 Uiso 1 1 calc R U . . .
C65 C 0.0491(18) 0.5578(17) 0.1662(10) 0.054(8) Uani 1 1 d . U . . .
C66 C 0.0637(18) 0.6333(16) 0.1588(10) 0.055(8) Uani 1 1 d . U . . .
C67 C 0.1275(17) 0.668(2) 0.1303(10) 0.068(10) Uani 1 1 d . . . . .
H67 H 0.1642 0.6433 0.1128 0.081 Uiso 1 1 calc R U . . .
C68 C 0.122(2) 0.7383(19) 0.1348(9) 0.065(10) Uani 1 1 d . . . . .
H68 H 0.1570 0.7706 0.1214 0.077 Uiso 1 1 calc R U . . .
C69 C 0.061(2) 0.7601(16) 0.1602(10) 0.061(9) Uani 1 1 d . . . . .
H69 H 0.0447 0.8075 0.1660 0.073 Uiso 1 1 calc R U . . .
C70 C 0.0256(17) 0.6969(19) 0.1764(10) 0.069(10) Uani 1 1 d . . . . .
H70 H -0.0169 0.6960 0.1960 0.082 Uiso 1 1 calc R U . . .
C71 C 0.1541(17) 0.6936(14) 0.2531(9) 0.048(8) Uani 1 1 d . . . . .
H71 H 0.1111 0.6934 0.2725 0.058 Uiso 1 1 calc R U . . .
C72 C 0.193(2) 0.6332(17) 0.2351(10) 0.071(11) Uani 1 1 d . . . . .
H72 H 0.1794 0.5850 0.2401 0.085 Uiso 1 1 calc R U . . .
C73 C 0.2584(19) 0.657(2) 0.2082(11) 0.077(12) Uani 1 1 d . . . . .
H73 H 0.2957 0.6286 0.1933 0.093 Uiso 1 1 calc R U . . .
C74 C 0.254(2) 0.736(2) 0.2090(13) 0.089(13) Uani 1 1 d . . . . .
H74 H 0.2866 0.7680 0.1939 0.107 Uiso 1 1 calc R U . . .
C75 C 0.1920(18) 0.7525(18) 0.2362(9) 0.051(8) Uani 1 1 d . . . . .
C76 C 0.170(2) 0.8306(17) 0.2450(9) 0.063(10) Uani 1 1 d . . . . .
C77 C 0.497(2) 0.501(2) 0.4278(12) 0.069(10) Uani 1 1 d . . . . .
C78 C 0.541(2) 0.5564(18) 0.4039(12) 0.070(11) Uani 1 1 d . . . . .
C79 C 0.596(3) 0.552(2) 0.3731(13) 0.108(17) Uani 1 1 d . . . . .
H79 H 0.6076 0.5093 0.3590 0.129 Uiso 1 1 calc R U . . .
C80 C 0.634(3) 0.615(2) 0.3643(13) 0.12(2) Uani 1 1 d . . . . .
H80 H 0.6800 0.6227 0.3474 0.142 Uiso 1 1 calc R U . . .
C81 C 0.588(4) 0.668(3) 0.3857(17) 0.16(3) Uani 1 1 d . . . . .
H81 H 0.5952 0.7174 0.3830 0.190 Uiso 1 1 calc R U . . .
C82 C 0.5252(17) 0.6323(18) 0.4137(9) 0.054(8) Uani 1 1 d . . . . .
H82 H 0.4871 0.6528 0.4320 0.065 Uiso 1 1 calc R U . . .
C83 C 0.666(2) 0.5850(17) 0.4857(10) 0.065(10) Uani 1 1 d . . . . .
H83 H 0.6265 0.5703 0.5051 0.078 Uiso 1 1 calc R U . . .
C84 C 0.721(2) 0.5370(17) 0.4593(12) 0.077(11) Uani 1 1 d . . . . .
H84 H 0.7204 0.4866 0.4583 0.092 Uiso 1 1 calc R U . . .
C85 C 0.775(2) 0.586(2) 0.4356(14) 0.116(17) Uani 1 1 d . . . . .
H85 H 0.8177 0.5714 0.4178 0.139 Uiso 1 1 calc R U . . .
C86 C 0.7543(19) 0.6532(17) 0.4437(12) 0.078(12) Uani 1 1 d . . . . .
H86 H 0.7782 0.6938 0.4315 0.094 Uiso 1 1 calc R U . . .
C87 C 0.687(2) 0.655(2) 0.4753(10) 0.070(10) Uani 1 1 d . . . . .
C88 C 0.645(2) 0.716(2) 0.4950(11) 0.068(10) Uani 1 1 d . . . . .
O101 O 0.4415(6) 0.6210(5) 0.5186(3) 0.145(13) Uani 1 1 d G . . . .
H10A H 0.4485 0.6319 0.4931 0.218 Uiso 1 1 d G U . . .
H10B H 0.4062 0.5869 0.5205 0.218 Uiso 1 1 d G U . . .
O102 O 0.3054(7) 0.6486(5) 0.5602(3) 0.108(9) Uani 1 1 d G . . . .
H10C H 0.3314 0.6154 0.5732 0.162 Uiso 1 1 d G U . . .
H10D H 0.3402 0.6754 0.5476 0.162 Uiso 1 1 d G U . . .
O103 O 0.1691(6) 0.3991(5) 0.5813(3) 0.121(10) Uani 1 1 d G . . . .
H10E H 0.1879 0.4150 0.6043 0.181 Uiso 1 1 d G U . . .
H10F H 0.1316 0.3675 0.5859 0.181 Uiso 1 1 d G U . . .
O104 O 0.1932(6) 0.2487(5) 0.5642(3) 0.119(10) Uani 1 1 d G . . . .
H10G H 0.1835 0.2756 0.5433 0.178 Uiso 1 1 d G U . . .
H10H H 0.2211 0.2119 0.5565 0.178 Uiso 1 1 d G U . . .
O105 O 0.4023(12) -0.2831(5) 0.6220(5) 0.149(13) Uani 1 1 d G . . . .
H10I H 0.4337 -0.2964 0.6022 0.224 Uiso 1 1 d G U . . .
H10J H 0.3612 -0.3120 0.6240 0.224 Uiso 1 1 d G U . . .
O106 O 0.1950(8) 0.9265(6) 0.1447(3) 0.157(13) Uani 1 1 d G . . . .
H10K H 0.1967 0.9683 0.1337 0.236 Uiso 1 1 d G U . . .
H10L H 0.2444 0.9109 0.1482 0.236 Uiso 1 1 d G U . . .
O107 O 0.1899(9) 0.4982(7) 0.0803(3) 0.079(7) Uani 1 1 d G . . . .
H10M H 0.2264 0.4985 0.0612 0.119 Uiso 1 1 d G U . . .
H10N H 0.2108 0.4803 0.1023 0.119 Uiso 1 1 d G U . . .
O108 O 0.3775(8) 0.9311(6) 0.2258(4) 0.191(17) Uani 1 1 d G . . . .
H10O H 0.4234 0.9284 0.2389 0.287 Uiso 1 1 d G U . . .
H10P H 0.3866 0.9270 0.1999 0.287 Uiso 1 1 d G U . . .
O109 O 0.1738(7) 0.1247(5) 0.6003(3) 0.188(17) Uani 1 1 d G . . . .
H10Q H 0.1323 0.1509 0.6069 0.282 Uiso 1 1 d G U . . .
H10R H 0.1923 0.1034 0.6219 0.282 Uiso 1 1 d G U . . .
O110 O 0.1065(9) 1.0409(6) 0.1586(4) 0.120(10) Uani 1 1 d G . . . .
H11C H 0.1333 1.0807 0.1579 0.180 Uiso 1 1 d G U . . .
H11D H 0.1331 1.0105 0.1734 0.180 Uiso 1 1 d G U . . .
O111 O 0.6461(9) 0.3182(8) 0.8167(4) 0.39(4) Uani 1 1 d G . . . .
H11E H 0.6144 0.3456 0.8025 0.580 Uiso 1 1 d G U . . .
H11F H 0.6754 0.3438 0.8331 0.580 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.07(2) 3_746 ?
Co1 O1 2.106(18) . ?
Co1 O5 2.12(2) . ?
Co1 O6 2.12(2) . ?
Co1 N1 2.15(2) . ?
Co1 N6 2.19(2) 3_746 ?
Co2 O7 1.99(2) . ?
Co2 O22 2.067(18) . ?
Co2 N3 2.11(2) . ?
Co2 O20 2.122(19) 1_545 ?
Co2 N2 2.12(2) . ?
Co2 O21 2.19(2) 1_545 ?
Co3 O10 2.03(2) . ?
Co3 O17 2.091(19) . ?
Co3 O18 2.11(2) . ?
Co3 N7 2.16(2) . ?
Co3 N5 2.18(2) . ?
Co3 O19 2.18(2) . ?
Co3 C77 2.51(3) . ?
Co4 O11 2.080(18) . ?
Co4 O16 2.080(19) 3_545 ?
Co4 O13 2.087(18) . ?
Co4 O12 2.103(18) . ?
Co4 N8 2.13(2) . ?
Co4 N4 2.19(2) 3 ?
Fe1 C3 1.98(3) . ?
Fe1 C4 1.99(3) . ?
Fe1 C8 2.01(3) . ?
Fe1 C7 2.02(3) . ?
Fe1 C6 2.03(2) . ?
Fe1 C2 2.03(3) . ?
Fe1 C10 2.03(2) . ?
Fe1 C11 2.04(3) . ?
Fe1 C5 2.04(2) . ?
Fe1 C9 2.06(3) . ?
Fe2 C24 1.98(3) . ?
Fe2 C30 1.98(3) . ?
Fe2 C25 1.99(3) . ?
Fe2 C28 2.00(3) . ?
Fe2 C31 2.01(3) . ?
Fe2 C27 2.02(3) . ?
Fe2 C29 2.03(3) . ?
Fe2 C33 2.03(3) . ?
Fe2 C26 2.04(3) . ?
Fe2 C32 2.07(3) . ?
Fe3 C75 1.96(3) . ?
Fe3 C68 1.97(3) . ?
Fe3 C70 1.97(3) . ?
Fe3 C74 1.97(3) . ?
Fe3 C67 2.01(3) . ?
Fe3 C66 2.03(3) . ?
Fe3 C72 2.03(3) . ?
Fe3 C69 2.03(3) . ?
Fe3 C73 2.04(3) . ?
Fe3 C71 2.05(3) . ?
Fe4 C81 1.96(4) . ?
Fe4 C87 1.97(3) . ?
Fe4 C80 1.98(4) . ?
Fe4 C83 2.01(3) . ?
Fe4 C86 2.03(3) . ?
Fe4 C78 2.04(3) . ?
Fe4 C82 2.05(3) . ?
Fe4 C84 2.05(3) . ?
Fe4 C79 2.10(4) . ?
Fe4 C85 2.11(4) . ?
O1 C1 1.25(3) . ?
O2 C1 1.27(3) . ?
O3 C12 1.29(4) . ?
O4 C12 1.23(3) . ?
O4 Co1 2.07(2) 3_756 ?
O5 H5A 0.8722 . ?
O5 H5B 0.8695 . ?
O6 H6A 0.8759 . ?
O6 H6B 0.8768 . ?
O7 C23 1.22(4) . ?
O8 C23 1.33(4) . ?
O9 C34 1.43(5) . ?
O10 C34 1.14(3) . ?
O11 H11A 0.8513 . ?
O11 H11B 0.8512 . ?
O12 H12A 0.8601 . ?
O12 H12B 0.8599 . ?
O13 C65 1.26(3) . ?
O14 C65 1.23(3) . ?
O15 C76 1.32(4) . ?
O16 C76 1.26(3) . ?
O16 Co4 2.080(19) 3 ?
O17 H17A 0.8501 . ?
O17 H17B 0.8500 . ?
O18 C77 1.30(4) . ?
O19 C77 1.31(4) . ?
O20 C88 1.27(4) . ?
O20 Co2 2.122(19) 1_565 ?
O21 C88 1.32(3) . ?
O21 Co2 2.19(2) 1_565 ?
O22 H22A 0.8567 . ?
O22 H22B 0.8576 . ?
N1 C13 1.35(4) . ?
N1 C17 1.38(4) . ?
N2 C22 1.30(3) . ?
N2 C20 1.37(3) . ?
N3 C35 1.30(5) . ?
N3 C39 1.38(4) . ?
N4 C44 1.27(3) . ?
N4 C42 1.38(3) . ?
N4 Co4 2.19(2) 3_545 ?
N5 C45 1.30(4) . ?
N5 C49 1.30(4) . ?
N6 C53 1.31(3) . ?
N6 C52 1.35(4) . ?
N6 Co1 2.19(2) 3_756 ?
N7 C59 1.30(3) . ?
N7 C55 1.41(4) . ?
N8 C62 1.32(3) . ?
N8 C64 1.36(4) . ?
C1 C2 1.46(4) . ?
C2 C6 1.39(4) . ?
C2 C3 1.40(4) . ?
C3 C4 1.28(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.40(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.38(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C11 1.42(4) . ?
C7 C8 1.46(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.40(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.45(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.44(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.45(4) . ?
C13 C14 1.38(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.30(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.43(4) . ?
C15 C18 1.48(4) . ?
C16 C17 1.38(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.35(4) . ?
C18 C21 1.42(4) . ?
C19 C20 1.40(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.39(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.46(4) . ?
C24 C25 1.44(4) . ?
C24 C28 1.49(4) . ?
C25 C26 1.42(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.48(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.29(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.38(4) . ?
C29 C33 1.52(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.42(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.45(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.40(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.44(5) . ?
C35 C36 1.46(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.38(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.43(4) . ?
C37 C40 1.51(2) . ?
C38 C39 1.39(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C43 1.35(4) . ?
C40 C41 1.40(3) . ?
C41 C42 1.36(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.41(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.44(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.34(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.40(4) . ?
C47 C50 1.49(4) . ?
C48 C49 1.37(4) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.30(4) . ?
C50 C54 1.35(4) . ?
C51 C52 1.38(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.39(4) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.37(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.34(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.38(4) . ?
C57 C60 1.49(4) . ?
C58 C59 1.40(4) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.36(4) . ?
C60 C63 1.39(4) . ?
C61 C62 1.35(3) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.36(4) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.43(4) . ?
C66 C70 1.44(4) . ?
C66 C67 1.51(4) . ?
C67 C68 1.31(4) . ?
C67 H67 0.9300 . ?
C68 C69 1.34(4) . ?
C68 H68 0.9300 . ?
C69 C70 1.39(4) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C75 1.36(4) . ?
C71 C72 1.41(4) . ?
C71 H71 0.9300 . ?
C72 C73 1.43(4) . ?
C72 H72 0.9300 . ?
C73 C74 1.45(4) . ?
C73 H73 0.9300 . ?
C74 C75 1.36(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.51(4) . ?
C77 C78 1.46(4) . ?
C78 C79 1.33(5) . ?
C78 C82 1.46(4) . ?
C79 C80 1.34(4) . ?
C79 H79 0.9300 . ?
C80 C81 1.39(7) . ?
C80 H80 0.9300 . ?
C81 C82 1.50(5) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C87 1.37(4) . ?
C83 C84 1.51(4) . ?
C83 H83 0.9300 . ?
C84 C85 1.47(5) . ?
C84 H84 0.9300 . ?
C85 C86 1.31(5) . ?
C85 H85 0.9300 . ?
C86 C87 1.49(4) . ?
C86 H86 0.9300 . ?
C87 C88 1.46(5) . ?
O101 H10A 0.8501 . ?
O101 H10B 0.8500 . ?
O102 H10C 0.8501 . ?
O102 H10D 0.8497 . ?
O103 H10E 0.8498 . ?
O103 H10F 0.8498 . ?
O104 H10G 0.8496 . ?
O104 H10H 0.8499 . ?
O105 H10I 0.8500 . ?
O105 H10J 0.8499 . ?
O106 H10K 0.8499 . ?
O106 H10L 0.8502 . ?
O107 H10M 0.8497 . ?
O107 H10N 0.8499 . ?
O108 H10O 0.8500 . ?
O108 H10P 0.8501 . ?
O109 H10Q 0.8501 . ?
O109 H10R 0.8501 . ?
O110 H11C 0.8500 . ?
O110 H11D 0.8500 . ?
O111 H11E 0.8498 . ?
O111 H11F 0.8501 . ?

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
O4 Co1 O1 178.7(9) 3_746 . ?
O4 Co1 O5 93.2(10) 3_746 . ?
O1 Co1 O5 86.9(9) . . ?
O4 Co1 O6 87.6(9) 3_746 . ?
O1 Co1 O6 92.3(8) . . ?
O5 Co1 O6 179.1(10) . . ?
O4 Co1 N1 91.6(10) 3_746 . ?
O1 Co1 N1 89.7(9) . . ?
O5 Co1 N1 90.2(10) . . ?
O6 Co1 N1 90.0(11) . . ?
O4 Co1 N6 87.5(9) 3_746 3_746 ?
O1 Co1 N6 91.2(9) . 3_746 ?
O5 Co1 N6 88.2(8) . 3_746 ?
O6 Co1 N6 91.6(9) . 3_746 ?
N1 Co1 N6 178.1(10) . 3_746 ?
O7 Co2 O22 90.4(8) . . ?
O7 Co2 N3 87.8(10) . . ?
O22 Co2 N3 88.3(10) . . ?
O7 Co2 O20 170.9(9) . 1_545 ?
O22 Co2 O20 98.6(9) . 1_545 ?
N3 Co2 O20 93.5(10) . 1_545 ?
O7 Co2 N2 89.2(8) . . ?
O22 Co2 N2 94.3(9) . . ?
N3 Co2 N2 176.0(11) . . ?
O20 Co2 N2 89.2(8) 1_545 . ?
O7 Co2 O21 109.5(9) . 1_545 ?
O22 Co2 O21 160.1(9) . 1_545 ?
N3 Co2 O21 92.0(9) . 1_545 ?
O20 Co2 O21 61.5(8) 1_545 1_545 ?
N2 Co2 O21 86.6(9) . 1_545 ?
O10 Co3 O17 93.7(9) . . ?
O10 Co3 O18 167.3(9) . . ?
O17 Co3 O18 99.0(9) . . ?
O10 Co3 N7 89.4(8) . . ?
O17 Co3 N7 89.9(9) . . ?
O18 Co3 N7 90.3(9) . . ?
O10 Co3 N5 90.1(10) . . ?
O17 Co3 N5 92.0(9) . . ?
O18 Co3 N5 89.8(10) . . ?
N7 Co3 N5 178.1(11) . . ?
O10 Co3 O19 104.7(9) . . ?
O17 Co3 O19 161.3(9) . . ?
O18 Co3 O19 62.6(8) . . ?
N7 Co3 O19 87.0(8) . . ?
N5 Co3 O19 91.3(9) . . ?
O10 Co3 C77 136.2(12) . . ?
O17 Co3 C77 130.0(12) . . ?
O18 Co3 C77 31.1(9) . . ?
N7 Co3 C77 88.4(9) . . ?
N5 Co3 C77 90.7(10) . . ?
O19 Co3 C77 31.6(9) . . ?
O11 Co4 O16 93.1(8) . 3_545 ?
O11 Co4 O13 87.8(8) . . ?
O16 Co4 O13 179.1(9) 3_545 . ?
O11 Co4 O12 173.7(8) . . ?
O16 Co4 O12 92.6(8) 3_545 . ?
O13 Co4 O12 86.5(9) . . ?
O11 Co4 N8 90.6(9) . . ?
O16 Co4 N8 87.9(9) 3_545 . ?
O13 Co4 N8 92.2(8) . . ?
O12 Co4 N8 87.0(9) . . ?
O11 Co4 N4 92.7(10) . 3 ?
O16 Co4 N4 83.5(9) 3_545 3 ?
O13 Co4 N4 96.3(8) . 3 ?
O12 Co4 N4 90.5(9) . 3 ?
N8 Co4 N4 170.9(10) . 3 ?
C3 Fe1 C4 37.6(11) . . ?
C3 Fe1 C8 126.3(14) . . ?
C4 Fe1 C8 158.9(15) . . ?
C3 Fe1 C7 164.5(14) . . ?
C4 Fe1 C7 156.4(14) . . ?
C8 Fe1 C7 42.7(12) . . ?
C3 Fe1 C6 68.4(12) . . ?
C4 Fe1 C6 68.2(12) . . ?
C8 Fe1 C6 124.4(13) . . ?
C7 Fe1 C6 107.5(10) . . ?
C3 Fe1 C2 40.9(11) . . ?
C4 Fe1 C2 66.1(13) . . ?
C8 Fe1 C2 111.1(13) . . ?
C7 Fe1 C2 126.5(11) . . ?
C6 Fe1 C2 40.2(10) . . ?
C3 Fe1 C10 120.6(14) . . ?
C4 Fe1 C10 107.1(13) . . ?
C8 Fe1 C10 67.0(13) . . ?
C7 Fe1 C10 68.5(12) . . ?
C6 Fe1 C10 159.8(12) . . ?
C2 Fe1 C10 157.6(13) . . ?
C3 Fe1 C11 154.1(14) . . ?
C4 Fe1 C11 120.3(13) . . ?
C8 Fe1 C11 69.7(13) . . ?
C7 Fe1 C11 40.9(11) . . ?
C6 Fe1 C11 122.5(12) . . ?
C2 Fe1 C11 160.8(12) . . ?
C10 Fe1 C11 41.5(11) . . ?
C3 Fe1 C5 66.0(12) . . ?
C4 Fe1 C5 40.7(11) . . ?
C8 Fe1 C5 159.4(13) . . ?
C7 Fe1 C5 121.1(11) . . ?
C6 Fe1 C5 39.8(9) . . ?
C2 Fe1 C5 65.9(11) . . ?
C10 Fe1 C5 123.9(11) . . ?
C11 Fe1 C5 106.2(12) . . ?
C3 Fe1 C9 106.5(14) . . ?
C4 Fe1 C9 121.6(14) . . ?
C8 Fe1 C9 40.4(12) . . ?
C7 Fe1 C9 71.4(12) . . ?
C6 Fe1 C9 158.1(12) . . ?
C2 Fe1 C9 122.1(13) . . ?
C10 Fe1 C9 41.4(11) . . ?
C11 Fe1 C9 71.7(12) . . ?
C5 Fe1 C9 159.2(12) . . ?
C24 Fe2 C30 114.1(13) . . ?
C24 Fe2 C25 42.7(12) . . ?
C30 Fe2 C25 150.4(14) . . ?
C24 Fe2 C28 44.0(13) . . ?
C30 Fe2 C28 105.2(15) . . ?
C25 Fe2 C28 71.2(13) . . ?
C24 Fe2 C31 103.8(13) . . ?
C30 Fe2 C31 41.5(12) . . ?
C25 Fe2 C31 116.5(14) . . ?
C28 Fe2 C31 127.2(17) . . ?
C24 Fe2 C27 71.5(16) . . ?
C30 Fe2 C27 122.7(17) . . ?
C25 Fe2 C27 73.0(17) . . ?
C28 Fe2 C27 37.6(13) . . ?
C31 Fe2 C27 161.2(15) . . ?
C24 Fe2 C29 147.8(15) . . ?
C30 Fe2 C29 40.2(11) . . ?
C25 Fe2 C29 168.5(14) . . ?
C28 Fe2 C29 113.7(14) . . ?
C31 Fe2 C29 69.6(13) . . ?
C27 Fe2 C29 104.3(18) . . ?
C24 Fe2 C33 164.6(14) . . ?
C30 Fe2 C33 69.6(12) . . ?
C25 Fe2 C33 127.5(12) . . ?
C28 Fe2 C33 151.2(16) . . ?
C31 Fe2 C33 68.5(15) . . ?
C27 Fe2 C33 120.2(17) . . ?
C29 Fe2 C33 43.8(12) . . ?
C24 Fe2 C26 69.2(13) . . ?
C30 Fe2 C26 164.8(15) . . ?
C25 Fe2 C26 41.2(11) . . ?
C28 Fe2 C26 66.2(15) . . ?
C31 Fe2 C26 153.7(14) . . ?
C27 Fe2 C26 42.9(14) . . ?
C29 Fe2 C26 129.9(14) . . ?
C33 Fe2 C26 111.5(15) . . ?
C24 Fe2 C32 125.6(13) . . ?
C30 Fe2 C32 70.3(12) . . ?
C25 Fe2 C32 106.4(12) . . ?
C28 Fe2 C32 166.9(16) . . ?
C31 Fe2 C32 41.6(11) . . ?
C27 Fe2 C32 155.1(14) . . ?
C29 Fe2 C32 71.2(13) . . ?
C33 Fe2 C32 40.0(12) . . ?
C26 Fe2 C32 120.9(14) . . ?
C75 Fe3 C68 124.1(14) . . ?
C75 Fe3 C70 122.5(14) . . ?
C68 Fe3 C70 67.1(13) . . ?
C75 Fe3 C74 40.5(12) . . ?
C68 Fe3 C74 108.4(15) . . ?
C70 Fe3 C74 157.8(15) . . ?
C75 Fe3 C67 157.4(14) . . ?
C68 Fe3 C67 38.6(11) . . ?
C70 Fe3 C67 69.5(13) . . ?
C74 Fe3 C67 121.6(15) . . ?
C75 Fe3 C66 157.6(13) . . ?
C68 Fe3 C66 69.7(13) . . ?
C70 Fe3 C66 42.2(11) . . ?
C74 Fe3 C66 159.0(14) . . ?
C67 Fe3 C66 44.0(12) . . ?
C75 Fe3 C72 67.0(13) . . ?
C68 Fe3 C72 161.6(16) . . ?
C70 Fe3 C72 121.7(14) . . ?
C74 Fe3 C72 69.7(14) . . ?
C67 Fe3 C72 125.8(14) . . ?
C66 Fe3 C72 105.2(13) . . ?
C75 Fe3 C69 108.3(13) . . ?
C68 Fe3 C69 39.1(12) . . ?
C70 Fe3 C69 40.7(12) . . ?
C74 Fe3 C69 122.1(14) . . ?
C67 Fe3 C69 67.1(12) . . ?
C66 Fe3 C69 70.4(12) . . ?
C72 Fe3 C69 157.6(15) . . ?
C75 Fe3 C73 68.3(12) . . ?
C68 Fe3 C73 125.3(15) . . ?
C70 Fe3 C73 158.1(15) . . ?
C74 Fe3 C73 42.3(12) . . ?
C67 Fe3 C73 108.0(13) . . ?
C66 Fe3 C73 120.6(13) . . ?
C72 Fe3 C73 41.1(12) . . ?
C69 Fe3 C73 159.9(15) . . ?
C75 Fe3 C71 39.6(11) . . ?
C68 Fe3 C71 157.4(13) . . ?
C70 Fe3 C71 106.4(13) . . ?
C74 Fe3 C71 69.0(14) . . ?
C67 Fe3 C71 161.9(13) . . ?
C66 Fe3 C71 121.0(12) . . ?
C72 Fe3 C71 40.4(11) . . ?
C69 Fe3 C71 121.9(12) . . ?
C73 Fe3 C71 68.9(13) . . ?
C81 Fe4 C87 114(2) . . ?
C81 Fe4 C80 41(2) . . ?
C87 Fe4 C80 143.5(16) . . ?
C81 Fe4 C83 144(2) . . ?
C87 Fe4 C83 40.3(12) . . ?
C80 Fe4 C83 174.3(19) . . ?
C81 Fe4 C86 110.2(17) . . ?
C87 Fe4 C86 43.7(13) . . ?
C80 Fe4 C86 110.1(17) . . ?
C83 Fe4 C86 70.3(14) . . ?
C81 Fe4 C78 68.9(17) . . ?
C87 Fe4 C78 138.6(16) . . ?
C80 Fe4 C78 67.7(16) . . ?
C83 Fe4 C78 111.8(14) . . ?
C86 Fe4 C78 177.6(17) . . ?
C81 Fe4 C82 43.9(17) . . ?
C87 Fe4 C82 109.9(13) . . ?
C80 Fe4 C82 72.3(19) . . ?
C83 Fe4 C82 111.3(13) . . ?
C86 Fe4 C82 139.0(13) . . ?
C78 Fe4 C82 41.8(12) . . ?
C81 Fe4 C84 172(2) . . ?
C87 Fe4 C84 69.9(14) . . ?
C80 Fe4 C84 131(2) . . ?
C83 Fe4 C84 43.7(12) . . ?
C86 Fe4 C84 67.5(13) . . ?
C78 Fe4 C84 113.1(14) . . ?
C82 Fe4 C84 142.9(15) . . ?
C81 Fe4 C79 65(2) . . ?
C87 Fe4 C79 176.0(16) . . ?
C80 Fe4 C79 38.3(13) . . ?
C83 Fe4 C79 138.3(14) . . ?
C86 Fe4 C79 140.2(17) . . ?
C78 Fe4 C79 37.4(13) . . ?
C82 Fe4 C79 66.5(16) . . ?
C84 Fe4 C79 111.6(16) . . ?
C81 Fe4 C85 132(2) . . ?
C87 Fe4 C85 68.4(15) . . ?
C80 Fe4 C85 106(2) . . ?
C83 Fe4 C85 70.4(15) . . ?
C86 Fe4 C85 36.9(14) . . ?
C78 Fe4 C85 142.1(17) . . ?
C82 Fe4 C85 175.4(16) . . ?
C84 Fe4 C85 41.2(13) . . ?
C79 Fe4 C85 115.3(19) . . ?
C1 O1 Co1 131(2) . . ?
C12 O4 Co1 130(2) . 3_756 ?
Co1 O5 H5A 111.4 . . ?
Co1 O5 H5B 109.6 . . ?
H5A O5 H5B 107.9 . . ?
Co1 O6 H6A 110.5 . . ?
Co1 O6 H6B 111.1 . . ?
H6A O6 H6B 107.8 . . ?
C23 O7 Co2 133(2) . . ?
C34 O10 Co3 135(3) . . ?
Co4 O11 H11A 109.9 . . ?
Co4 O11 H11B 109.1 . . ?
H11A O11 H11B 109.4 . . ?
Co4 O12 H12A 110.2 . . ?
Co4 O12 H12B 109.7 . . ?
H12A O12 H12B 108.8 . . ?
C65 O13 Co4 135(2) . . ?
C76 O16 Co4 131(2) . 3 ?
Co3 O17 H17A 108.9 . . ?
Co3 O17 H17B 109.4 . . ?
H17A O17 H17B 109.5 . . ?
C77 O18 Co3 91.7(19) . . ?
C77 O19 Co3 88(2) . . ?
C88 O20 Co2 93(2) . 1_565 ?
C88 O21 Co2 89(2) . 1_565 ?
Co2 O22 H22A 108.8 . . ?
Co2 O22 H22B 110.6 . . ?
H22A O22 H22B 108.8 . . ?
C13 N1 C17 114(3) . . ?
C13 N1 Co1 125(2) . . ?
C17 N1 Co1 121(2) . . ?
C22 N2 C20 115(3) . . ?
C22 N2 Co2 126(2) . . ?
C20 N2 Co2 118.6(19) . . ?
C35 N3 C39 116(3) . . ?
C35 N3 Co2 120(2) . . ?
C39 N3 Co2 124(2) . . ?
C44 N4 C42 115(3) . . ?
C44 N4 Co4 123(2) . 3_545 ?
C42 N4 Co4 121(2) . 3_545 ?
C45 N5 C49 118(3) . . ?
C45 N5 Co3 115(2) . . ?
C49 N5 Co3 126(2) . . ?
C53 N6 C52 114(3) . . ?
C53 N6 Co1 123(2) . 3_756 ?
C52 N6 Co1 123(2) . 3_756 ?
C59 N7 C55 112(3) . . ?
C59 N7 Co3 117(2) . . ?
C55 N7 Co3 130(2) . . ?
C62 N8 C64 113(2) . . ?
C62 N8 Co4 124(2) . . ?
C64 N8 Co4 124(2) . . ?
O1 C1 O2 121(3) . . ?
O1 C1 C2 119(3) . . ?
O2 C1 C2 120(3) . . ?
C6 C2 C3 107(3) . . ?
C6 C2 C1 125(3) . . ?
C3 C2 C1 128(3) . . ?
C6 C2 Fe1 69.8(15) . . ?
C3 C2 Fe1 67.6(16) . . ?
C1 C2 Fe1 125(2) . . ?
C4 C3 C2 109(3) . . ?
C4 C3 Fe1 71(2) . . ?
C2 C3 Fe1 71.5(18) . . ?
C4 C3 H3 125.3 . . ?
C2 C3 H3 125.3 . . ?
Fe1 C3 H3 123.4 . . ?
C3 C4 C5 109(3) . . ?
C3 C4 Fe1 71(2) . . ?
C5 C4 Fe1 71.7(16) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 H4 125.3 . . ?
Fe1 C4 H4 123.7 . . ?
C6 C5 C4 108(3) . . ?
C6 C5 Fe1 69.5(13) . . ?
C4 C5 Fe1 67.6(16) . . ?
C6 C5 H5 126.2 . . ?
C4 C5 H5 126.2 . . ?
Fe1 C5 H5 128.3 . . ?
C5 C6 C2 106(2) . . ?
C5 C6 Fe1 70.7(13) . . ?
C2 C6 Fe1 70.1(15) . . ?
C5 C6 H6 127.1 . . ?
C2 C6 H6 127.1 . . ?
Fe1 C6 H6 123.8 . . ?
C11 C7 C8 107(3) . . ?
C11 C7 Fe1 70.3(17) . . ?
C8 C7 Fe1 68.2(16) . . ?
C11 C7 H7 126.7 . . ?
C8 C7 H7 126.7 . . ?
Fe1 C7 H7 126.4 . . ?
C9 C8 C7 112(3) . . ?
C9 C8 Fe1 71.7(17) . . ?
C7 C8 Fe1 69.1(16) . . ?
C9 C8 H8 124.0 . . ?
C7 C8 H8 124.0 . . ?
Fe1 C8 H8 126.9 . . ?
C8 C9 C10 103(3) . . ?
C8 C9 Fe1 67.9(15) . . ?
C10 C9 Fe1 68.4(16) . . ?
C8 C9 H9 128.5 . . ?
C10 C9 H9 128.5 . . ?
Fe1 C9 H9 126.7 . . ?
C11 C10 C9 112(3) . . ?
C11 C10 Fe1 69.5(14) . . ?
C9 C10 Fe1 70.2(15) . . ?
C11 C10 H10 123.8 . . ?
C9 C10 H10 123.8 . . ?
Fe1 C10 H10 128.3 . . ?
C7 C11 C10 106(2) . . ?
C7 C11 C12 127(3) . . ?
C10 C11 C12 127(3) . . ?
C7 C11 Fe1 68.8(16) . . ?
C10 C11 Fe1 69.1(15) . . ?
C12 C11 Fe1 123(2) . . ?
O4 C12 O3 125(3) . . ?
O4 C12 C11 116(3) . . ?
O3 C12 C11 119(3) . . ?
N1 C13 C14 123(3) . . ?
N1 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 124(4) . . ?
C15 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
C14 C15 C16 115(3) . . ?
C14 C15 C18 125(3) . . ?
C16 C15 C18 120(3) . . ?
C17 C16 C15 121(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 N1 123(3) . . ?
C16 C17 H17 118.6 . . ?
N1 C17 H17 118.6 . . ?
C19 C18 C21 116(3) . . ?
C19 C18 C15 120(3) . . ?
C21 C18 C15 124(3) . . ?
C18 C19 C20 123(3) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
N2 C20 C19 121(3) . . ?
N2 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C18 117(3) . . ?
C22 C21 H21 121.4 . . ?
C18 C21 H21 121.4 . . ?
N2 C22 C21 128(3) . . ?
N2 C22 H22 116.2 . . ?
C21 C22 H22 116.2 . . ?
O7 C23 O8 119(3) . . ?
O7 C23 C24 126(3) . . ?
O8 C23 C24 115(3) . . ?
C25 C24 C23 129(3) . . ?
C25 C24 C28 104(3) . . ?
C23 C24 C28 126(4) . . ?
C25 C24 Fe2 69.0(19) . . ?
C23 C24 Fe2 123(2) . . ?
C28 C24 Fe2 68.7(17) . . ?
C26 C25 C24 106(3) . . ?
C26 C25 Fe2 71.4(18) . . ?
C24 C25 Fe2 68.3(18) . . ?
C26 C25 H25 127.1 . . ?
C24 C25 H25 127.1 . . ?
Fe2 C25 H25 124.8 . . ?
C25 C26 C27 110(3) . . ?
C25 C26 Fe2 67.4(18) . . ?
C27 C26 Fe2 67.8(17) . . ?
C25 C26 H26 124.8 . . ?
C27 C26 H26 124.8 . . ?
Fe2 C26 H26 131.9 . . ?
C28 C27 C26 105(4) . . ?
C28 C27 Fe2 70(2) . . ?
C26 C27 Fe2 69.3(17) . . ?
C28 C27 H27 127.6 . . ?
C26 C27 H27 127.6 . . ?
Fe2 C27 H27 124.4 . . ?
C27 C28 C24 114(4) . . ?
C27 C28 Fe2 72(2) . . ?
C24 C28 Fe2 67.3(17) . . ?
C27 C28 H28 123.1 . . ?
C24 C28 H28 123.1 . . ?
Fe2 C28 H28 129.4 . . ?
C30 C29 C33 105(3) . . ?
C30 C29 Fe2 68(2) . . ?
C33 C29 Fe2 68.3(19) . . ?
C30 C29 H29 127.7 . . ?
C33 C29 H29 127.7 . . ?
Fe2 C29 H29 127.4 . . ?
C29 C30 C31 111(3) . . ?
C29 C30 Fe2 72(2) . . ?
C31 C30 Fe2 70(2) . . ?
C29 C30 H30 124.5 . . ?
C31 C30 H30 124.5 . . ?
Fe2 C30 H30 125.1 . . ?
C30 C31 C32 109(3) . . ?
C30 C31 Fe2 68.2(19) . . ?
C32 C31 Fe2 71.3(18) . . ?
C30 C31 H31 125.5 . . ?
C32 C31 H31 125.5 . . ?
Fe2 C31 H31 126.6 . . ?
C33 C32 C31 106(3) . . ?
C33 C32 Fe2 68.7(16) . . ?
C31 C32 Fe2 67.1(18) . . ?
C33 C32 H32 127.1 . . ?
C31 C32 H32 127.1 . . ?
Fe2 C32 H32 128.6 . . ?
C32 C33 C34 135(3) . . ?
C32 C33 C29 109(3) . . ?
C34 C33 C29 115(4) . . ?
C32 C33 Fe2 71.3(19) . . ?
C34 C33 Fe2 131(3) . . ?
C29 C33 Fe2 67.9(16) . . ?
O10 C34 O9 118(4) . . ?
O10 C34 C33 130(5) . . ?
O9 C34 C33 112(3) . . ?
N3 C35 C36 127(4) . . ?
N3 C35 H35 116.7 . . ?
C36 C35 H35 116.7 . . ?
C37 C36 C35 117(3) . . ?
C37 C36 H36 121.5 . . ?
C35 C36 H36 121.5 . . ?
C36 C37 C38 116(3) . . ?
C36 C37 C40 125(3) . . ?
C38 C37 C40 119(3) . . ?
C39 C38 C37 121(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
N3 C39 C38 122(3) . . ?
N3 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C43 C40 C41 115(3) . . ?
C43 C40 C37 125(3) . . ?
C41 C40 C37 121(3) . . ?
C42 C41 C40 122(3) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C41 C42 N4 122(3) . . ?
C41 C42 H42 119.0 . . ?
N4 C42 H42 119.0 . . ?
C40 C43 C44 120(3) . . ?
C40 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
N4 C44 C43 126(3) . . ?
N4 C44 H44 117.1 . . ?
C43 C44 H44 117.1 . . ?
N5 C45 C46 121(3) . . ?
N5 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 122(3) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C46 C47 C48 114(3) . . ?
C46 C47 C50 126(3) . . ?
C48 C47 C50 120(3) . . ?
C49 C48 C47 121(3) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
N5 C49 C48 123(3) . . ?
N5 C49 H49 118.4 . . ?
C48 C49 H49 118.4 . . ?
C51 C50 C54 121(3) . . ?
C51 C50 C47 118(3) . . ?
C54 C50 C47 121(3) . . ?
C50 C51 C52 118(3) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
N6 C52 C51 124(3) . . ?
N6 C52 H52 117.9 . . ?
C51 C52 H52 117.9 . . ?
N6 C53 C54 126(3) . . ?
N6 C53 H53 117.2 . . ?
C54 C53 H53 117.2 . . ?
C50 C54 C53 117(3) . . ?
C50 C54 H54 121.6 . . ?
C53 C54 H54 121.6 . . ?
C56 C55 N7 127(3) . . ?
C56 C55 H55 116.3 . . ?
N7 C55 H55 116.3 . . ?
C57 C56 C55 116(3) . . ?
C57 C56 H56 122.0 . . ?
C55 C56 H56 122.0 . . ?
C56 C57 C58 120(3) . . ?
C56 C57 C60 119(3) . . ?
C58 C57 C60 122(3) . . ?
C57 C58 C59 120(3) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
N7 C59 C58 124(3) . . ?
N7 C59 H59 118.1 . . ?
C58 C59 H59 118.1 . . ?
C61 C60 C63 112(3) . . ?
C61 C60 C57 126(3) . . ?
C63 C60 C57 121(3) . . ?
C62 C61 C60 124(3) . . ?
C62 C61 H61 118.1 . . ?
C60 C61 H61 118.1 . . ?
N8 C62 C61 125(3) . . ?
N8 C62 H62 117.6 . . ?
C61 C62 H62 117.6 . . ?
C64 C63 C60 122(3) . . ?
C64 C63 H63 119.2 . . ?
C60 C63 H63 119.2 . . ?
C63 C64 N8 125(3) . . ?
C63 C64 H64 117.7 . . ?
N8 C64 H64 117.7 . . ?
O14 C65 O13 121(3) . . ?
O14 C65 C66 121(3) . . ?
O13 C65 C66 118(3) . . ?
C65 C66 C70 131(3) . . ?
C65 C66 C67 128(3) . . ?
C70 C66 C67 101(3) . . ?
C65 C66 Fe3 126(2) . . ?
C70 C66 Fe3 66.9(15) . . ?
C67 C66 Fe3 67.5(16) . . ?
C68 C67 C66 107(3) . . ?
C68 C67 Fe3 69(2) . . ?
C66 C67 Fe3 68.5(16) . . ?
C68 C67 H67 126.3 . . ?
C66 C67 H67 126.3 . . ?
Fe3 C67 H67 127.9 . . ?
C67 C68 C69 115(3) . . ?
C67 C68 Fe3 73(2) . . ?
C69 C68 Fe3 73.1(18) . . ?
C67 C68 H68 122.7 . . ?
C69 C68 H68 122.7 . . ?
Fe3 C68 H68 123.2 . . ?
C68 C69 C70 106(3) . . ?
C68 C69 Fe3 67.9(19) . . ?
C70 C69 Fe3 67.4(16) . . ?
C68 C69 H69 127.1 . . ?
C70 C69 H69 127.1 . . ?
Fe3 C69 H69 129.1 . . ?
C69 C70 C66 111(3) . . ?
C69 C70 Fe3 71.9(17) . . ?
C66 C70 Fe3 70.9(16) . . ?
C69 C70 H70 124.3 . . ?
C66 C70 H70 124.3 . . ?
Fe3 C70 H70 124.5 . . ?
C75 C71 C72 106(3) . . ?
C75 C71 Fe3 66.7(17) . . ?
C72 C71 Fe3 69.1(18) . . ?
C75 C71 H71 127.2 . . ?
C72 C71 H71 127.2 . . ?
Fe3 C71 H71 128.4 . . ?
C71 C72 C73 109(3) . . ?
C71 C72 Fe3 70.5(18) . . ?
C73 C72 Fe3 69.9(18) . . ?
C71 C72 H72 125.3 . . ?
C73 C72 H72 125.3 . . ?
Fe3 C72 H72 125.9 . . ?
C72 C73 C74 105(3) . . ?
C72 C73 Fe3 69.1(17) . . ?
C74 C73 Fe3 66.4(18) . . ?
C72 C73 H73 127.4 . . ?
C74 C73 H73 127.4 . . ?
Fe3 C73 H73 128.6 . . ?
C75 C74 C73 106(4) . . ?
C75 C74 Fe3 69.1(19) . . ?
C73 C74 Fe3 71.2(18) . . ?
C75 C74 H74 127.0 . . ?
C73 C74 H74 127.0 . . ?
Fe3 C74 H74 124.3 . . ?
C71 C75 C74 114(3) . . ?
C71 C75 C76 126(3) . . ?
C74 C75 C76 121(3) . . ?
C71 C75 Fe3 73.7(19) . . ?
C74 C75 Fe3 70.4(19) . . ?
C76 C75 Fe3 124(2) . . ?
O16 C76 O15 121(3) . . ?
O16 C76 C75 119(3) . . ?
O15 C76 C75 120(3) . . ?
O18 C77 O19 118(3) . . ?
O18 C77 C78 125(4) . . ?
O19 C77 C78 118(4) . . ?
O18 C77 Co3 57.2(16) . . ?
O19 C77 Co3 60.4(17) . . ?
C78 C77 Co3 178(3) . . ?
C79 C78 C82 110(3) . . ?
C79 C78 C77 132(4) . . ?
C82 C78 C77 118(4) . . ?
C79 C78 Fe4 74(2) . . ?
C82 C78 Fe4 69.5(17) . . ?
C77 C78 Fe4 122(2) . . ?
C78 C79 C80 114(5) . . ?
C78 C79 Fe4 69(2) . . ?
C80 C79 Fe4 66(2) . . ?
C78 C79 H79 123.1 . . ?
C80 C79 H79 123.1 . . ?
Fe4 C79 H79 134.9 . . ?
C79 C80 C81 105(5) . . ?
C79 C80 Fe4 76(3) . . ?
C81 C80 Fe4 68(3) . . ?
C79 C80 H80 127.5 . . ?
C81 C80 H80 127.5 . . ?
Fe4 C80 H80 120.2 . . ?
C80 C81 C82 110(4) . . ?
C80 C81 Fe4 70(3) . . ?
C82 C81 Fe4 71.3(19) . . ?
C80 C81 H81 124.8 . . ?
C82 C81 H81 124.8 . . ?
Fe4 C81 H81 125.5 . . ?
C78 C82 C81 100(3) . . ?
C78 C82 Fe4 68.7(18) . . ?
C81 C82 Fe4 65(2) . . ?
C78 C82 H82 130.1 . . ?
C81 C82 H82 130.1 . . ?
Fe4 C82 H82 127.7 . . ?
C87 C83 C84 106(3) . . ?
C87 C83 Fe4 68(2) . . ?
C84 C83 Fe4 69.5(19) . . ?
C87 C83 H83 127.1 . . ?
C84 C83 H83 127.1 . . ?
Fe4 C83 H83 126.9 . . ?
C85 C84 C83 106(3) . . ?
C85 C84 Fe4 72(2) . . ?
C83 C84 Fe4 66.9(17) . . ?
C85 C84 H84 126.9 . . ?
C83 C84 H84 126.9 . . ?
Fe4 C84 H84 126.0 . . ?
C86 C85 C84 109(3) . . ?
C86 C85 Fe4 68(2) . . ?
C84 C85 Fe4 67(2) . . ?
C86 C85 H85 125.5 . . ?
C84 C85 H85 125.5 . . ?
Fe4 C85 H85 131.3 . . ?
C85 C86 C87 110(3) . . ?
C85 C86 Fe4 75(2) . . ?
C87 C86 Fe4 66.0(17) . . ?
C85 C86 H86 125.0 . . ?
C87 C86 H86 125.0 . . ?
Fe4 C86 H86 125.3 . . ?
C83 C87 C88 121(4) . . ?
C83 C87 C86 109(3) . . ?
C88 C87 C86 130(4) . . ?
C83 C87 Fe4 72(2) . . ?
C88 C87 Fe4 125(2) . . ?
C86 C87 Fe4 70.3(19) . . ?
O20 C88 O21 117(3) . . ?
O20 C88 C87 122(3) . . ?
O21 C88 C87 121(3) . . ?
H10A O101 H10B 109.5 . . ?
H10C O102 H10D 109.5 . . ?
H10E O103 H10F 109.5 . . ?
H10G O104 H10H 109.5 . . ?
H10I O105 H10J 109.5 . . ?
H10K O106 H10L 109.5 . . ?
H10M O107 H10N 109.5 . . ?
H10O O108 H10P 109.5 . . ?
H10Q O109 H10R 109.4 . . ?
H11C O110 H11D 109.5 . . ?
H11E O111 H11F 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
Co1 O1 C1 O2 0(5) . . . . ?
Co1 O1 C1 C2 177.4(18) . . . . ?
O1 C1 C2 C6 3(5) . . . . ?
O2 C1 C2 C6 -180(3) . . . . ?
O1 C1 C2 C3 179(3) . . . . ?
O2 C1 C2 C3 -4(5) . . . . ?
O1 C1 C2 Fe1 92(3) . . . . ?
O2 C1 C2 Fe1 -91(3) . . . . ?
C6 C2 C3 C4 -3(4) . . . . ?
C1 C2 C3 C4 -180(3) . . . . ?
Fe1 C2 C3 C4 -62(3) . . . . ?
C6 C2 C3 Fe1 58.6(19) . . . . ?
C1 C2 C3 Fe1 -118(3) . . . . ?
C2 C3 C4 C5 0(4) . . . . ?
Fe1 C3 C4 C5 -62(2) . . . . ?
C2 C3 C4 Fe1 62(2) . . . . ?
C3 C4 C5 C6 3(4) . . . . ?
Fe1 C4 C5 C6 -58.1(18) . . . . ?
C3 C4 C5 Fe1 61(2) . . . . ?
C4 C5 C6 C2 -5(3) . . . . ?
Fe1 C5 C6 C2 -61.7(17) . . . . ?
C4 C5 C6 Fe1 56.9(19) . . . . ?
C3 C2 C6 C5 5(3) . . . . ?
C1 C2 C6 C5 -178(3) . . . . ?
Fe1 C2 C6 C5 62.1(16) . . . . ?
C3 C2 C6 Fe1 -57(2) . . . . ?
C1 C2 C6 Fe1 120(3) . . . . ?
C11 C7 C8 C9 -1(4) . . . . ?
Fe1 C7 C8 C9 59(2) . . . . ?
C11 C7 C8 Fe1 -60(2) . . . . ?
C7 C8 C9 C10 3(4) . . . . ?
Fe1 C8 C9 C10 60(2) . . . . ?
C7 C8 C9 Fe1 -57(2) . . . . ?
C8 C9 C10 C11 -3(4) . . . . ?
Fe1 C9 C10 C11 57(2) . . . . ?
C8 C9 C10 Fe1 -60(2) . . . . ?
C8 C7 C11 C10 -1(3) . . . . ?
Fe1 C7 C11 C10 -59.5(19) . . . . ?
C8 C7 C11 C12 175(3) . . . . ?
Fe1 C7 C11 C12 116(3) . . . . ?
C8 C7 C11 Fe1 58.8(19) . . . . ?
C9 C10 C11 C7 2(4) . . . . ?
Fe1 C10 C11 C7 59.3(18) . . . . ?
C9 C10 C11 C12 -173(3) . . . . ?
Fe1 C10 C11 C12 -116(3) . . . . ?
C9 C10 C11 Fe1 -57(2) . . . . ?
Co1 O4 C12 O3 5(5) 3_756 . . . ?
Co1 O4 C12 C11 -179.7(19) 3_756 . . . ?
C7 C11 C12 O4 6(5) . . . . ?
C10 C11 C12 O4 -180(3) . . . . ?
Fe1 C11 C12 O4 93(3) . . . . ?
C7 C11 C12 O3 -179(3) . . . . ?
C10 C11 C12 O3 -5(5) . . . . ?
Fe1 C11 C12 O3 -92(4) . . . . ?
C17 N1 C13 C14 -4(5) . . . . ?
Co1 N1 C13 C14 177(3) . . . . ?
N1 C13 C14 C15 5(7) . . . . ?
C13 C14 C15 C16 -3(6) . . . . ?
C13 C14 C15 C18 177(3) . . . . ?
C14 C15 C16 C17 1(5) . . . . ?
C18 C15 C16 C17 -179(3) . . . . ?
C15 C16 C17 N1 -1(5) . . . . ?
C13 N1 C17 C16 2(5) . . . . ?
Co1 N1 C17 C16 -179(2) . . . . ?
C14 C15 C18 C19 39(5) . . . . ?
C16 C15 C18 C19 -141(3) . . . . ?
C14 C15 C18 C21 -138(4) . . . . ?
C16 C15 C18 C21 42(5) . . . . ?
C21 C18 C19 C20 -2(5) . . . . ?
C15 C18 C19 C20 -179(3) . . . . ?
C22 N2 C20 C19 -3(4) . . . . ?
Co2 N2 C20 C19 171(2) . . . . ?
C18 C19 C20 N2 4(5) . . . . ?
C19 C18 C21 C22 -2(4) . . . . ?
C15 C18 C21 C22 175(3) . . . . ?
C20 N2 C22 C21 -1(5) . . . . ?
Co2 N2 C22 C21 -174(3) . . . . ?
C18 C21 C22 N2 3(5) . . . . ?
Co2 O7 C23 O8 -1(4) . . . . ?
Co2 O7 C23 C24 179(2) . . . . ?
O7 C23 C24 C25 165(3) . . . . ?
O8 C23 C24 C25 -15(5) . . . . ?
O7 C23 C24 C28 -10(5) . . . . ?
O8 C23 C24 C28 169(3) . . . . ?
O7 C23 C24 Fe2 76(4) . . . . ?
O8 C23 C24 Fe2 -104(3) . . . . ?
C23 C24 C25 C26 -178(3) . . . . ?
C28 C24 C25 C26 -2(3) . . . . ?
Fe2 C24 C25 C26 -62(2) . . . . ?
C23 C24 C25 Fe2 -116(3) . . . . ?
C28 C24 C25 Fe2 60(2) . . . . ?
C24 C25 C26 C27 6(4) . . . . ?
Fe2 C25 C26 C27 -54(3) . . . . ?
C24 C25 C26 Fe2 60(2) . . . . ?
C25 C26 C27 C28 -8(4) . . . . ?
Fe2 C26 C27 C28 -62(3) . . . . ?
C25 C26 C27 Fe2 54(2) . . . . ?
C26 C27 C28 C24 7(5) . . . . ?
Fe2 C27 C28 C24 -54(3) . . . . ?
C26 C27 C28 Fe2 61(2) . . . . ?
C25 C24 C28 C27 -3(4) . . . . ?
C23 C24 C28 C27 173(3) . . . . ?
Fe2 C24 C28 C27 57(3) . . . . ?
C25 C24 C28 Fe2 -60(2) . . . . ?
C23 C24 C28 Fe2 116(3) . . . . ?
C33 C29 C30 C31 1(4) . . . . ?
Fe2 C29 C30 C31 59(2) . . . . ?
C33 C29 C30 Fe2 -59(2) . . . . ?
C29 C30 C31 C32 0(4) . . . . ?
Fe2 C30 C31 C32 60(2) . . . . ?
C29 C30 C31 Fe2 -60(2) . . . . ?
C30 C31 C32 C33 0(4) . . . . ?
Fe2 C31 C32 C33 58(2) . . . . ?
C30 C31 C32 Fe2 -58(2) . . . . ?
C31 C32 C33 C34 173(4) . . . . ?
Fe2 C32 C33 C34 -130(4) . . . . ?
C31 C32 C33 C29 0(3) . . . . ?
Fe2 C32 C33 C29 57(2) . . . . ?
C31 C32 C33 Fe2 -57(2) . . . . ?
C30 C29 C33 C32 0(4) . . . . ?
Fe2 C29 C33 C32 -59(2) . . . . ?
C30 C29 C33 C34 -175(3) . . . . ?
Fe2 C29 C33 C34 126(3) . . . . ?
C30 C29 C33 Fe2 59(2) . . . . ?
Co3 O10 C34 O9 6(4) . . . . ?
Co3 O10 C34 C33 -168(2) . . . . ?
C32 C33 C34 O10 -174(3) . . . . ?
C29 C33 C34 O10 -1(5) . . . . ?
Fe2 C33 C34 O10 81(5) . . . . ?
C32 C33 C34 O9 12(5) . . . . ?
C29 C33 C34 O9 -176(2) . . . . ?
Fe2 C33 C34 O9 -94(4) . . . . ?
C39 N3 C35 C36 9(5) . . . . ?
Co2 N3 C35 C36 -170(2) . . . . ?
N3 C35 C36 C37 -1(5) . . . . ?
C35 C36 C37 C38 -8(5) . . . . ?
C35 C36 C37 C40 175(3) . . . . ?
C36 C37 C38 C39 8(5) . . . . ?
C40 C37 C38 C39 -174(3) . . . . ?
C35 N3 C39 C38 -8(5) . . . . ?
Co2 N3 C39 C38 171(3) . . . . ?
C37 C38 C39 N3 -1(6) . . . . ?
C36 C37 C40 C43 -159(3) . . . . ?
C38 C37 C40 C43 23(5) . . . . ?
C36 C37 C40 C41 22(5) . . . . ?
C38 C37 C40 C41 -156(3) . . . . ?
C43 C40 C41 C42 -3(5) . . . . ?
C37 C40 C41 C42 176(3) . . . . ?
C40 C41 C42 N4 1(4) . . . . ?
C44 N4 C42 C41 5(4) . . . . ?
Co4 N4 C42 C41 -167(2) 3_545 . . . ?
C41 C40 C43 C44 0(5) . . . . ?
C37 C40 C43 C44 -179(3) . . . . ?
C42 N4 C44 C43 -8(5) . . . . ?
Co4 N4 C44 C43 164(3) 3_545 . . . ?
C40 C43 C44 N4 6(6) . . . . ?
C49 N5 C45 C46 0(5) . . . . ?
Co3 N5 C45 C46 -177(3) . . . . ?
N5 C45 C46 C47 5(6) . . . . ?
C45 C46 C47 C48 -7(5) . . . . ?
C45 C46 C47 C50 176(3) . . . . ?
C46 C47 C48 C49 6(5) . . . . ?
C50 C47 C48 C49 -177(3) . . . . ?
C45 N5 C49 C48 -1(6) . . . . ?
Co3 N5 C49 C48 176(2) . . . . ?
C47 C48 C49 N5 -2(5) . . . . ?
C46 C47 C50 C51 36(5) . . . . ?
C48 C47 C50 C51 -140(3) . . . . ?
C46 C47 C50 C54 -139(4) . . . . ?
C48 C47 C50 C54 45(5) . . . . ?
C54 C50 C51 C52 -4(5) . . . . ?
C47 C50 C51 C52 -179(3) . . . . ?
C53 N6 C52 C51 -6(5) . . . . ?
Co1 N6 C52 C51 -179(2) 3_756 . . . ?
C50 C51 C52 N6 6(5) . . . . ?
C52 N6 C53 C54 5(5) . . . . ?
Co1 N6 C53 C54 178(3) 3_756 . . . ?
C51 C50 C54 C53 3(6) . . . . ?
C47 C50 C54 C53 177(3) . . . . ?
N6 C53 C54 C50 -3(6) . . . . ?
C59 N7 C55 C56 4(5) . . . . ?
Co3 N7 C55 C56 -174(3) . . . . ?
N7 C55 C56 C57 -6(6) . . . . ?
C55 C56 C57 C58 6(6) . . . . ?
C55 C56 C57 C60 -177(3) . . . . ?
C56 C57 C58 C59 -5(6) . . . . ?
C60 C57 C58 C59 178(3) . . . . ?
C55 N7 C59 C58 -3(5) . . . . ?
Co3 N7 C59 C58 176(3) . . . . ?
C57 C58 C59 N7 4(6) . . . . ?
C56 C57 C60 C61 15(5) . . . . ?
C58 C57 C60 C61 -168(3) . . . . ?
C56 C57 C60 C63 -159(4) . . . . ?
C58 C57 C60 C63 19(5) . . . . ?
C63 C60 C61 C62 -6(5) . . . . ?
C57 C60 C61 C62 180(3) . . . . ?
C64 N8 C62 C61 -4(5) . . . . ?
Co4 N8 C62 C61 179(2) . . . . ?
C60 C61 C62 N8 7(5) . . . . ?
C61 C60 C63 C64 3(5) . . . . ?
C57 C60 C63 C64 177(3) . . . . ?
C60 C63 C64 N8 0(6) . . . . ?
C62 N8 C64 C63 1(5) . . . . ?
Co4 N8 C64 C63 178(3) . . . . ?
Co4 O13 C65 O14 9(5) . . . . ?
Co4 O13 C65 C66 180.0(18) . . . . ?
O14 C65 C66 C70 -180(3) . . . . ?
O13 C65 C66 C70 9(5) . . . . ?
O14 C65 C66 C67 -2(5) . . . . ?
O13 C65 C66 C67 -173(3) . . . . ?
O14 C65 C66 Fe3 -90(4) . . . . ?
O13 C65 C66 Fe3 99(3) . . . . ?
C65 C66 C67 C68 -177(3) . . . . ?
C70 C66 C67 C68 1(3) . . . . ?
Fe3 C66 C67 C68 -58(2) . . . . ?
C65 C66 C67 Fe3 -119(3) . . . . ?
C70 C66 C67 Fe3 59.4(18) . . . . ?
C66 C67 C68 C69 -4(4) . . . . ?
Fe3 C67 C68 C69 -61(3) . . . . ?
C66 C67 C68 Fe3 58(2) . . . . ?
C67 C68 C69 C70 4(4) . . . . ?
Fe3 C68 C69 C70 -57(2) . . . . ?
C67 C68 C69 Fe3 61(3) . . . . ?
C68 C69 C70 C66 -3(4) . . . . ?
Fe3 C69 C70 C66 -60(2) . . . . ?
C68 C69 C70 Fe3 57(2) . . . . ?
C65 C66 C70 C69 179(3) . . . . ?
C67 C66 C70 C69 1(3) . . . . ?
Fe3 C66 C70 C69 61(2) . . . . ?
C65 C66 C70 Fe3 119(3) . . . . ?
C67 C66 C70 Fe3 -59.8(18) . . . . ?
C75 C71 C72 C73 2(3) . . . . ?
Fe3 C71 C72 C73 59(2) . . . . ?
C75 C71 C72 Fe3 -57(2) . . . . ?
C71 C72 C73 C74 -3(4) . . . . ?
Fe3 C72 C73 C74 57(2) . . . . ?
C71 C72 C73 Fe3 -60(2) . . . . ?
C72 C73 C74 C75 2(4) . . . . ?
Fe3 C73 C74 C75 61(2) . . . . ?
C72 C73 C74 Fe3 -58(2) . . . . ?
C72 C71 C75 C74 -1(4) . . . . ?
Fe3 C71 C75 C74 -59(2) . . . . ?
C72 C71 C75 C76 178(3) . . . . ?
Fe3 C71 C75 C76 120(3) . . . . ?
C72 C71 C75 Fe3 58(2) . . . . ?
C73 C74 C75 C71 -1(4) . . . . ?
Fe3 C74 C75 C71 61(2) . . . . ?
C73 C74 C75 C76 180(3) . . . . ?
Fe3 C74 C75 C76 -118(3) . . . . ?
C73 C74 C75 Fe3 -62(2) . . . . ?
Co4 O16 C76 O15 4(5) 3 . . . ?
Co4 O16 C76 C75 -178.4(18) 3 . . . ?
C71 C75 C76 O16 3(5) . . . . ?
C74 C75 C76 O16 -178(3) . . . . ?
Fe3 C75 C76 O16 97(3) . . . . ?
C71 C75 C76 O15 -180(3) . . . . ?
C74 C75 C76 O15 0(5) . . . . ?
Fe3 C75 C76 O15 -86(4) . . . . ?
Co3 O18 C77 O19 0(3) . . . . ?
Co3 O18 C77 C78 180(3) . . . . ?
Co3 O19 C77 O18 0(3) . . . . ?
Co3 O19 C77 C78 -180(3) . . . . ?
O18 C77 C78 C79 -178(4) . . . . ?
O19 C77 C78 C79 2(6) . . . . ?
O18 C77 C78 C82 2(5) . . . . ?
O19 C77 C78 C82 -178(3) . . . . ?
O18 C77 C78 Fe4 85(4) . . . . ?
O19 C77 C78 Fe4 -95(4) . . . . ?
C82 C78 C79 C80 11(5) . . . . ?
C77 C78 C79 C80 -169(4) . . . . ?
Fe4 C78 C79 C80 -49(4) . . . . ?
C82 C78 C79 Fe4 61(2) . . . . ?
C77 C78 C79 Fe4 -119(4) . . . . ?
C78 C79 C80 C81 -12(6) . . . . ?
Fe4 C79 C80 C81 -63(3) . . . . ?
C78 C79 C80 Fe4 51(4) . . . . ?
C79 C80 C81 C82 8(6) . . . . ?
Fe4 C80 C81 C82 -60(3) . . . . ?
C79 C80 C81 Fe4 68(3) . . . . ?
C79 C78 C82 C81 -5(4) . . . . ?
C77 C78 C82 C81 175(3) . . . . ?
Fe4 C78 C82 C81 58(2) . . . . ?
C79 C78 C82 Fe4 -64(3) . . . . ?
C77 C78 C82 Fe4 117(3) . . . . ?
C80 C81 C82 C78 -1(5) . . . . ?
Fe4 C81 C82 C78 -61(2) . . . . ?
C80 C81 C82 Fe4 59(4) . . . . ?
C87 C83 C84 C85 3(4) . . . . ?
Fe4 C83 C84 C85 61(3) . . . . ?
C87 C83 C84 Fe4 -59(2) . . . . ?
C83 C84 C85 C86 -4(5) . . . . ?
Fe4 C84 C85 C86 55(3) . . . . ?
C83 C84 C85 Fe4 -58(2) . . . . ?
C84 C85 C86 C87 3(5) . . . . ?
Fe4 C85 C86 C87 57(2) . . . . ?
C84 C85 C86 Fe4 -54(3) . . . . ?
C84 C83 C87 C88 -180(3) . . . . ?
Fe4 C83 C87 C88 121(3) . . . . ?
C84 C83 C87 C86 -1(4) . . . . ?
Fe4 C83 C87 C86 -61(2) . . . . ?
C84 C83 C87 Fe4 59(2) . . . . ?
C85 C86 C87 C83 -1(4) . . . . ?
Fe4 C86 C87 C83 62(2) . . . . ?
C85 C86 C87 C88 178(4) . . . . ?
Fe4 C86 C87 C88 -120(3) . . . . ?
C85 C86 C87 Fe4 -63(3) . . . . ?
Co2 O20 C88 O21 -1(3) 1_565 . . . ?
Co2 O20 C88 C87 179(3) 1_565 . . . ?
Co2 O21 C88 O20 1(3) 1_565 . . . ?
Co2 O21 C88 C87 -179(3) 1_565 . . . ?
C83 C87 C88 O20 -5(5) . . . . ?
C86 C87 C88 O20 177(3) . . . . ?
Fe4 C87 C88 O20 84(4) . . . . ?
C83 C87 C88 O21 176(3) . . . . ?
C86 C87 C88 O21 -3(5) . . . . ?
Fe4 C87 C88 O21 -96(4) . . . . ?

_refine_diff_density_max         1.245
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.149

