# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_co
_database_code_depnum_ccdc_archive 'CCDC 1556115'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;

_vrf_PLAT412_co                  
;
PROBLEM:  cigar-like temperature factors       
RESPONSE: positional disordering induced by crystallograpic
          twofold rotation axis
          see: _refine_special_details
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Co N5 O, 2(Cl O4), C2 H3 N, H2 O'

_chemical_formula_sum            'C26 H27 Cl2 Co N6 O10'
_chemical_formula_weight         713.36

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.8893(5)
_cell_length_b                   11.8893(5)
_cell_length_c                   42.742(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6041.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      25.0

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   'Bruker SADABS-2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4

_diffrn_reflns_number            46382
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.603
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2655
_reflns_number_gt                2075
_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_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'SHELXTL-XT-2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Half a molecule into the asymmetric unit. The molecule will not be
 correctly build up by the crystallographic twofold rotation axis, 
 because of missing C2-symmetry of the whole molecule. The central
 Co-atom lies with occupancy of 0.5 on the axis, N1 and O1 slighly
 disordered nearby this axis, both with occupancy of 0.5. The pycolyl
 part with occupancy of 1, C11-C16-N3, will be correctly doubled by 
 this axis, except for C11, which is postional 1:1 disordered 
 (C11:C11A), but the hydroxyquinoline part C1-C10-N2-O1 and the 
 coordinated acetonitrile C18-C17-N4 in opposite direction, both with 
 occupancy of 0.5 will be overly each other by the rotation. This can
 also be interpretated as a statistical positional disorder in the unit 
 cell. Nearby the coordinated acetonitrile lies a solvent acetonitrile
 C20-C19-N5 with occupancy of 0.5. In the unit cell two water positions
 are found with occupancy of 0.25 (instead of 1), which are to close
 together for a full occupation (occupational disorder). These solvent
 can form a hydrogen bond to the chlorate oxygen at postion O5 or O5A
 and lead to a slighly disordering for the oxygen atoms of chlorate,
 whereas only position at O5 (O5A) could be reasonable split in two
 positions. The disodered nitrogen atom N2 and N4 are to close together
 by the "rotatioal disorder" and could only refined with isotropic
 displacement Parameters. Solvent hydrogen atoms were omitted. Hydrogen
 atoms at C11 (H11 and H11A) and C11A (H11 and H11B) were found and
 refined isotropically with bond restraints (d = 99 pm).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+15.5166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2655
_refine_ls_number_parameters     324
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_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 0.5000 0.2500 0.60091(2) 0.02636(19) Uani 1 2 d S T P . .
N1 N 0.5279(4) 0.2451(9) 0.55623(11) 0.0303(17) Uani 0.5 1 d . . P A .
N3 N 0.4454(2) 0.0982(2) 0.59670(6) 0.0287(6) Uani 1 1 d . . . . .
C12 C 0.4414(3) 0.0621(3) 0.56675(7) 0.0343(7) Uani 1 1 d . . . . .
C13 C 0.4085(3) -0.0466(3) 0.55962(8) 0.0394(8) Uani 1 1 d . . . . .
H13 H 0.4061 -0.0717 0.5385 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3793(3) -0.1176(3) 0.58368(8) 0.0391(8) Uani 1 1 d . . . . .
H14 H 0.3576 -0.1930 0.5794 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3817(3) -0.0790(3) 0.61411(8) 0.0345(7) Uani 1 1 d . . . . .
H15 H 0.3602 -0.1270 0.6308 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4156(2) 0.0295(2) 0.62010(7) 0.0289(7) Uani 1 1 d . . . . .
H16 H 0.4178 0.0560 0.6411 0.035 Uiso 1 1 calc R U . . .
N2 N 0.6348(7) 0.1983(6) 0.6066(2) 0.031(2) Uani 0.5 1 d . . P A 1
O1 O 0.4835(17) 0.252(4) 0.64578(9) 0.027(4) Uani 0.5 1 d . . P A 1
C1 C 0.6508(6) 0.2108(6) 0.55150(16) 0.0408(16) Uani 0.5 1 d . . P A 1
H1A H 0.6551 0.1470 0.5366 0.049 Uiso 0.5 1 calc R U P A 1
H1B H 0.6937 0.2746 0.5426 0.049 Uiso 0.5 1 calc R U P A 1
C2 C 0.6994(11) 0.1781(7) 0.5814(2) 0.0343(19) Uani 0.5 1 d . . P A 1
C3 C 0.8059(14) 0.1334(8) 0.5880(4) 0.055(3) Uani 0.5 1 d . . P A 1
H3 H 0.8546 0.1168 0.5710 0.066 Uiso 0.5 1 calc R U P A 1
C4 C 0.8432(7) 0.1123(6) 0.6178(3) 0.052(2) Uani 0.5 1 d . . P A 1
H4 H 0.9162 0.0823 0.6212 0.062 Uiso 0.5 1 calc R U P A 1
C5 C 0.7710(6) 0.1362(5) 0.6434(2) 0.0456(19) Uani 0.5 1 d . . P A 1
C6 C 0.6656(5) 0.1790(5) 0.63597(15) 0.0306(14) Uani 0.5 1 d . . P A 1
C7 C 0.5805(7) 0.2089(5) 0.65754(17) 0.0354(16) Uani 0.5 1 d . . P A 1
C8 C 0.6064(7) 0.1897(6) 0.68895(17) 0.0499(19) Uani 0.5 1 d . . P A 1
H8 H 0.5509 0.2074 0.7042 0.060 Uiso 0.5 1 calc R U P A 1
C9 C 0.706(2) 0.1469(12) 0.6991(4) 0.064(6) Uani 0.5 1 d . . P A 1
H9 H 0.7195 0.1348 0.7207 0.076 Uiso 0.5 1 calc R U P A 1
C10 C 0.7954(12) 0.1195(11) 0.6754(3) 0.042(3) Uiso 0.5 1 d . . P A 1
H10 H 0.8666 0.0914 0.6818 0.050 Uiso 0.5 1 calc R U P A 1
C11 C 0.4508(10) 0.1542(18) 0.5427(4) 0.037(3) Uani 0.5 1 d D . P A 1
H11 H 0.471(3) 0.134(3) 0.5215(4) 0.042(9) Uiso 1 1 d D . . B 1
H11A H 0.377(3) 0.190(5) 0.5384(14) 0.032(18) Uiso 0.5 1 d D . P C 1
C11A C 0.4940(10) 0.1440(18) 0.5433(4) 0.035(3) Uani 0.5 1 d D . P A 2
H11B H 0.576(2) 0.131(5) 0.5420(15) 0.038(19) Uiso 0.5 1 d D . P D 2
N4 N 0.3418(9) 0.3086(8) 0.5973(3) 0.026(2) Uiso 0.5 1 d . . P A 2
C17 C 0.2589(12) 0.3429(9) 0.5949(3) 0.048(3) Uani 0.5 1 d . . P A 2
C18 C 0.1440(12) 0.3894(13) 0.5935(4) 0.074(4) Uani 0.5 1 d . . P A 2
H18A H 0.0896 0.3278 0.5919 0.112 Uiso 0.5 1 calc R U P A 2
H18B H 0.1371 0.4385 0.5752 0.112 Uiso 0.5 1 calc R U P A 2
H18C H 0.1289 0.4329 0.6125 0.112 Uiso 0.5 1 calc R U P A 2
N5 N 0.1587(11) 0.3897(9) 0.6689(3) 0.119(6) Uani 0.5 1 d . . P E 2
C19 C 0.2350(13) 0.3733(9) 0.6881(4) 0.053(3) Uani 0.5 1 d . . P E 2
C20 C 0.319(3) 0.350(2) 0.7113(6) 0.128(10) Uani 0.5 1 d . . P E 2
Cl1 Cl 0.71678(8) -0.11406(8) 0.53020(2) 0.0536(3) Uani 1 1 d . . . . .
O2 O 0.6650(3) -0.0291(2) 0.51287(7) 0.0807(10) Uani 1 1 d . . . . .
O3 O 0.6985(4) -0.0957(4) 0.56208(8) 0.1185(16) Uani 1 1 d . . . . .
O4 O 0.6658(5) -0.2179(3) 0.52231(8) 0.1274(18) Uani 1 1 d . . . . .
O5 O 0.8268(9) -0.0974(17) 0.5332(4) 0.198(9) Uani 0.5 1 d . . P F 1
O5A O 0.8232(10) -0.1316(11) 0.5153(3) 0.164(7) Uani 0.5 1 d . . P F 2
O6 O 0.956(2) -0.2681(18) 0.4765(4) 0.129(9) Uani 0.25 1 d . . P . .
O7 O 1.160(3) -0.1892(17) 0.4753(5) 0.178(12) Uani 0.25 1 d . . 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 N2 1.734(8) . ?
Co1 N2 1.734(8) 6_554 ?
Co1 N3 1.926(2) . ?
Co1 N3 1.926(2) 6_554 ?
Co1 O1 1.928(5) . ?
Co1 O1 1.928(5) 6_554 ?
Co1 N1 1.939(5) 6_554 ?
Co1 N1 1.939(5) . ?
Co1 N4 2.012(11) . ?
Co1 N4 2.012(11) 6_554 ?
N1 N1 0.672(9) 6_554 ?
N1 C11 1.35(2) 6_554 ?
N1 C11A 1.38(2) . ?
N1 C11A 1.45(2) 6_554 ?
N1 C11 1.53(2) . ?
N1 C1 1.531(8) . ?
N3 C16 1.339(4) . ?
N3 C12 1.351(4) . ?
C12 C13 1.385(4) . ?
C12 C11 1.50(2) . ?
C12 C11A 1.53(2) . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N2 C6 1.329(10) . ?
N2 C2 1.344(15) . ?
O1 O1 0.39(4) 6_554 ?
O1 C7 1.02(3) 6_554 ?
O1 C7 1.36(2) . ?
C1 C2 1.456(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.401(14) . ?
C3 C4 1.369(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(9) . ?
C5 C10 1.411(15) . ?
C6 C7 1.414(10) . ?
C7 O1 1.02(3) 6_554 ?
C7 C8 1.396(10) . ?
C8 C9 1.36(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.50(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N1 1.35(2) 6_554 ?
C11 H11 0.970(19) . ?
C11 H11A 0.99(2) . ?
C11A N1 1.45(2) 6_554 ?
C11A H11B 0.99(2) . ?
N4 C17 1.071(15) . ?
C17 C18 1.475(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N5 C19 1.238(18) . ?
C19 C20 1.43(3) . ?
Cl1 O5 1.330(12) . ?
Cl1 O2 1.396(3) . ?
Cl1 O3 1.397(4) . ?
Cl1 O4 1.416(3) . ?
Cl1 O5A 1.432(10) . ?
O6 O6 1.13(4) 6_644 ?
O6 O7 1.47(3) 6_644 ?
O7 O6 1.47(3) 6_644 ?

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
N2 Co1 N2 164.0(6) . 6_554 ?
N2 Co1 N3 89.6(2) . . ?
N2 Co1 N3 91.9(2) 6_554 . ?
N2 Co1 N3 91.9(2) . 6_554 ?
N2 Co1 N3 89.6(2) 6_554 6_554 ?
N3 Co1 N3 169.27(15) . 6_554 ?
N2 Co1 O1 87.7(8) . . ?
N2 Co1 O1 76.3(8) 6_554 . ?
N3 Co1 O1 94.0(12) . . ?
N3 Co1 O1 96.7(12) 6_554 . ?
N2 Co1 O1 76.3(8) . 6_554 ?
N2 Co1 O1 87.7(8) 6_554 6_554 ?
N3 Co1 O1 96.7(12) . 6_554 ?
N3 Co1 O1 94.0(12) 6_554 6_554 ?
O1 Co1 O1 11.7(12) . 6_554 ?
N2 Co1 N1 107.8(3) . 6_554 ?
N2 Co1 N1 88.2(3) 6_554 6_554 ?
N3 Co1 N1 83.0(3) . 6_554 ?
N3 Co1 N1 86.4(3) 6_554 6_554 ?
O1 Co1 N1 164.2(6) . 6_554 ?
O1 Co1 N1 175.9(7) 6_554 6_554 ?
N2 Co1 N1 88.2(3) . . ?
N2 Co1 N1 107.8(3) 6_554 . ?
N3 Co1 N1 86.4(3) . . ?
N3 Co1 N1 83.0(3) 6_554 . ?
O1 Co1 N1 175.9(7) . . ?
O1 Co1 N1 164.2(6) 6_554 . ?
N1 Co1 N1 20.0(3) 6_554 . ?
N3 Co1 N4 90.1(3) . . ?
N3 Co1 N4 89.0(3) 6_554 . ?
N1 Co1 N4 75.8(4) 6_554 . ?
N1 Co1 N4 95.4(4) . . ?
N3 Co1 N4 89.0(3) . 6_554 ?
N3 Co1 N4 90.1(3) 6_554 6_554 ?
N1 Co1 N4 95.4(4) 6_554 6_554 ?
N1 Co1 N4 75.8(4) . 6_554 ?
N4 Co1 N4 171.2(7) . 6_554 ?
N1 N1 C11 91.8(17) 6_554 6_554 ?
N1 N1 C11A 82.2(16) 6_554 . ?
N1 N1 C11A 70.5(15) 6_554 6_554 ?
C11A N1 C11A 125.8(13) . 6_554 ?
N1 N1 C11 62.1(15) 6_554 . ?
C11 N1 C11 125.2(14) 6_554 . ?
N1 N1 C1 170.6(13) 6_554 . ?
C11 N1 C1 90.0(7) 6_554 . ?
C11 N1 C1 109.5(8) . . ?
N1 N1 Co1 80.01(13) 6_554 . ?
C11 N1 Co1 115.2(9) 6_554 . ?
C11A N1 Co1 111.7(8) . . ?
C11A N1 Co1 108.5(8) 6_554 . ?
C11 N1 Co1 106.9(7) . . ?
C1 N1 Co1 107.5(4) . . ?
C16 N3 C12 120.3(3) . . ?
C16 N3 Co1 126.2(2) . . ?
C12 N3 Co1 113.5(2) . . ?
N3 C12 C13 121.0(3) . . ?
N3 C12 C11 114.4(7) . . ?
C13 C12 C11 123.4(7) . . ?
N3 C12 C11A 113.8(7) . . ?
C13 C12 C11A 124.4(7) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N3 C16 C15 120.7(3) . . ?
N3 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C6 N2 C2 124.6(7) . . ?
C6 N2 Co1 116.6(6) . . ?
C2 N2 Co1 118.7(7) . . ?
O1 O1 C7 142(9) 6_554 6_554 ?
O1 O1 C7 27(7) 6_554 . ?
C7 O1 C7 128.4(9) 6_554 . ?
O1 O1 Co1 84.1(6) 6_554 . ?
C7 O1 Co1 124.7(16) 6_554 . ?
C7 O1 Co1 106.1(12) . . ?
C2 C1 N1 109.5(7) . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C3 115.0(10) . . ?
N2 C2 C1 115.3(10) . . ?
C3 C2 C1 129.6(9) . . ?
C4 C3 C2 123.3(15) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 119.0(10) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C10 117.3(10) . . ?
C6 C5 C4 116.1(7) . . ?
C10 C5 C4 126.5(10) . . ?
N2 C6 C5 121.9(7) . . ?
N2 C6 C7 112.1(7) . . ?
C5 C6 C7 126.0(7) . . ?
O1 C7 O1 10(2) 6_554 . ?
O1 C7 C8 135.2(10) 6_554 . ?
O1 C7 C8 127.2(9) . . ?
O1 C7 C6 109.1(7) 6_554 . ?
O1 C7 C6 117.4(8) . . ?
C8 C7 C6 115.4(7) . . ?
C9 C8 C7 123.9(11) . . ?
C9 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
C8 C9 C10 118.8(12) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C5 C10 C9 118.5(12) . . ?
C5 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C12 111.5(11) 6_554 . ?
N1 C11 N1 26.1(5) 6_554 . ?
C12 C11 N1 107.5(10) . . ?
N1 C11 H11 125(3) 6_554 . ?
C12 C11 H11 119(3) . . ?
N1 C11 H11 112(2) . . ?
N1 C11 H11A 82(4) 6_554 . ?
C12 C11 H11A 112(4) . . ?
N1 C11 H11A 107(4) . . ?
H11 C11 H11A 99(4) . . ?
N1 C11A N1 27.3(5) . 6_554 ?
N1 C11A C12 114.2(10) . . ?
N1 C11A C12 104.7(10) 6_554 . ?
N1 C11A H11B 82(4) . . ?
N1 C11A H11B 110(4) 6_554 . ?
C12 C11A H11B 110(4) . . ?
C17 N4 Co1 177.6(11) . . ?
N4 C17 C18 176.8(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C20 176.8(19) . . ?
O5 Cl1 O2 112.2(10) . . ?
O5 Cl1 O3 92.0(7) . . ?
O2 Cl1 O3 109.6(2) . . ?
O5 Cl1 O4 125.1(8) . . ?
O2 Cl1 O4 108.4(2) . . ?
O3 Cl1 O4 107.6(2) . . ?
O2 Cl1 O5A 105.0(5) . . ?
O3 Cl1 O5A 126.5(7) . . ?
O4 Cl1 O5A 98.4(7) . . ?
O6 O6 O7 177(3) 6_644 6_644 ?

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
C16 N3 C12 C13 -1.2(5) . . . . ?
Co1 N3 C12 C13 177.3(2) . . . . ?
C16 N3 C12 C11 166.5(5) . . . . ?
Co1 N3 C12 C11 -15.0(6) . . . . ?
C16 N3 C12 C11A -171.5(6) . . . . ?
Co1 N3 C12 C11A 7.0(6) . . . . ?
N3 C12 C13 C14 0.3(5) . . . . ?
C11 C12 C13 C14 -166.3(6) . . . . ?
C11A C12 C13 C14 169.6(6) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C12 N3 C16 C15 0.8(4) . . . . ?
Co1 N3 C16 C15 -177.5(2) . . . . ?
C14 C15 C16 N3 0.5(4) . . . . ?
N2 Co1 N2 C6 4.0(5) 6_554 . . . ?
N3 Co1 N2 C6 -91.5(5) . . . . ?
N3 Co1 N2 C6 99.2(5) 6_554 . . . ?
O1 Co1 N2 C6 2.6(13) . . . . ?
O1 Co1 N2 C6 5.5(13) 6_554 . . . ?
N1 Co1 N2 C6 -174.0(6) 6_554 . . . ?
N1 Co1 N2 C6 -177.9(6) . . . . ?
N2 Co1 N2 C2 -177.6(6) 6_554 . . . ?
N3 Co1 N2 C2 87.0(6) . . . . ?
N3 Co1 N2 C2 -82.4(6) 6_554 . . . ?
O1 Co1 N2 C2 -179.0(14) . . . . ?
O1 Co1 N2 C2 -176.1(14) 6_554 . . . ?
N1 Co1 N2 C2 4.4(7) 6_554 . . . ?
N1 Co1 N2 C2 0.6(6) . . . . ?
C11 N1 C1 C2 124.7(9) 6_554 . . . ?
C11 N1 C1 C2 -107.6(9) . . . . ?
Co1 N1 C1 C2 8.2(8) . . . . ?
C6 N2 C2 C3 0.1(11) . . . . ?
Co1 N2 C2 C3 -178.2(7) . . . . ?
C6 N2 C2 C1 -177.1(7) . . . . ?
Co1 N2 C2 C1 4.6(9) . . . . ?
N1 C1 C2 N2 -8.4(9) . . . . ?
N1 C1 C2 C3 174.9(9) . . . . ?
N2 C2 C3 C4 -0.6(13) . . . . ?
C1 C2 C3 C4 176.1(8) . . . . ?
C2 C3 C4 C5 0.3(13) . . . . ?
C3 C4 C5 C6 0.6(10) . . . . ?
C3 C4 C5 C10 179.8(9) . . . . ?
C2 N2 C6 C5 0.8(10) . . . . ?
Co1 N2 C6 C5 179.1(5) . . . . ?
C2 N2 C6 C7 179.7(6) . . . . ?
Co1 N2 C6 C7 -2.0(8) . . . . ?
C10 C5 C6 N2 179.6(8) . . . . ?
C4 C5 C6 N2 -1.1(9) . . . . ?
C10 C5 C6 C7 0.9(10) . . . . ?
C4 C5 C6 C7 -179.8(6) . . . . ?
C7 O1 C7 O1 -132(23) 6_554 . . 6_554 ?
Co1 O1 C7 O1 38(17) . . . 6_554 ?
O1 O1 C7 C8 144(18) 6_554 . . . ?
C7 O1 C7 C8 13(5) 6_554 . . . ?
Co1 O1 C7 C8 -177.4(7) . . . . ?
O1 O1 C7 C6 -36(20) 6_554 . . . ?
C7 O1 C7 C6 -168(3) 6_554 . . . ?
Co1 O1 C7 C6 2(3) . . . . ?
N2 C6 C7 O1 -7(2) . . . 6_554 ?
C5 C6 C7 O1 172(2) . . . 6_554 ?
N2 C6 C7 O1 0(2) . . . . ?
C5 C6 C7 O1 179(2) . . . . ?
N2 C6 C7 C8 179.2(6) . . . . ?
C5 C6 C7 C8 -1.9(9) . . . . ?
O1 C7 C8 C9 -171(3) 6_554 . . . ?
O1 C7 C8 C9 -179(2) . . . . ?
C6 C7 C8 C9 1.1(12) . . . . ?
C7 C8 C9 C10 0.6(19) . . . . ?
C6 C5 C10 C9 0.9(15) . . . . ?
C4 C5 C10 C9 -178.3(11) . . . . ?
C8 C9 C10 C5 -2(2) . . . . ?
N3 C12 C11 N1 5.8(10) . . . 6_554 ?
C13 C12 C11 N1 173.1(5) . . . 6_554 ?
N3 C12 C11 N1 33.1(9) . . . . ?
C13 C12 C11 N1 -159.5(6) . . . . ?
C11 N1 C11 N1 -70.8(15) 6_554 . . 6_554 ?
C1 N1 C11 N1 -175.2(11) . . . 6_554 ?
Co1 N1 C11 N1 68.6(7) . . . 6_554 ?
N1 N1 C11 C12 -103.3(11) 6_554 . . . ?
C11 N1 C11 C12 -174.0(11) 6_554 . . . ?
C1 N1 C11 C12 81.5(8) . . . . ?
Co1 N1 C11 C12 -34.7(9) . . . . ?
C11A N1 C11A N1 -59.1(10) 6_554 . . 6_554 ?
Co1 N1 C11A N1 75.9(6) . . . 6_554 ?
N1 N1 C11A C12 -74.8(11) 6_554 . . . ?
C11A N1 C11A C12 -133.9(12) 6_554 . . . ?
Co1 N1 C11A C12 1.2(10) . . . . ?
N3 C12 C11A N1 -5.4(11) . . . . ?
C13 C12 C11A N1 -175.4(6) . . . . ?
N3 C12 C11A N1 -32.6(8) . . . 6_554 ?
C13 C12 C11A N1 157.4(5) . . . 6_554 ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_fe
_database_code_depnum_ccdc_archive 'CCDC 1556116'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-11-03 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            'C50 H48 Cl3 Fe2 N11 O15'
_chemical_formula_weight         1261.04

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'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5578(4)
_cell_length_b                   12.6591(5)
_cell_length_c                   18.4393(6)
_cell_angle_alpha                86.2019(14)
_cell_angle_beta                 83.5197(14)
_cell_angle_gamma                68.4545(13)
_cell_volume                     2708.09(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    9695
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      25.3

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.762
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_process_details   'Bruker SADABS-2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4

_diffrn_reflns_number            80654
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9786
_reflns_number_gt                8202
_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_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'SHELXTL-XT-2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Hydrogen at O3 found and refined isotropically with
 bond restraint (d=83 pm)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+2.3799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9786
_refine_ls_number_parameters     737
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Fe1 Fe 0.64642(3) 0.42066(3) 0.25759(2) 0.02295(10) Uani 1 1 d . . . . .
Fe2 Fe 0.79006(3) 0.11124(3) 0.22822(2) 0.02187(10) Uani 1 1 d . . . . .
Cl1 Cl 1.32684(6) -0.11169(6) 0.11078(4) 0.03441(16) Uani 1 1 d . . . . .
Cl2 Cl 0.16452(6) 0.38066(6) 0.18112(4) 0.04060(18) Uani 1 1 d . . . . .
Cl3 Cl 0.14254(6) 0.71887(7) 0.42926(4) 0.04665(19) Uani 1 1 d . . . . .
O1 O 0.79454(15) 0.40217(16) 0.28592(10) 0.0328(4) Uani 1 1 d . . . . .
O2 O 0.68349(14) 0.05008(14) 0.19589(10) 0.0285(4) Uani 1 1 d . . . . .
O3 O 0.67662(15) 0.26751(14) 0.22548(10) 0.0268(4) Uani 1 1 d D . . . .
H3O H 0.636(3) 0.272(3) 0.1934(14) 0.050(10) Uiso 1 1 d D . . . .
O4 O 1.2997(3) -0.0196(3) 0.15808(17) 0.0871(10) Uani 1 1 d . . . . .
O5 O 1.3068(2) -0.0641(3) 0.03897(13) 0.0682(7) Uani 1 1 d . . . . .
O6 O 1.44387(19) -0.1823(2) 0.11440(15) 0.0666(7) Uani 1 1 d . . . . .
O7 O 1.2548(2) -0.1736(2) 0.13430(16) 0.0685(7) Uani 1 1 d . . . . .
O8 O 0.1732(2) 0.3518(3) 0.25753(14) 0.0788(9) Uani 1 1 d . . . . .
O9 O 0.2298(2) 0.2826(2) 0.13954(16) 0.0656(7) Uani 1 1 d . . . . .
O10 O 0.04727(19) 0.4206(2) 0.16672(15) 0.0626(7) Uani 1 1 d . . . . .
O11 O 0.2126(2) 0.4658(2) 0.16268(14) 0.0557(6) Uani 1 1 d . . . . .
O12 O 0.1517(2) 0.6308(2) 0.38122(16) 0.0713(8) Uani 1 1 d . . . . .
O13 O 0.2312(2) 0.7613(3) 0.40466(15) 0.0745(8) Uani 1 1 d . . . . .
O14 O 0.1557(2) 0.6765(3) 0.50255(15) 0.0749(8) Uani 1 1 d . . . . .
O15 O 0.0332(2) 0.8085(2) 0.42649(14) 0.0685(7) Uani 1 1 d . . . . .
N1 N 0.45908(18) 0.52576(17) 0.23919(11) 0.0257(5) Uani 1 1 d . . . . .
N2 N 0.61505(18) 0.58427(18) 0.29184(11) 0.0264(5) Uani 1 1 d . . . . .
N3 N 0.55495(19) 0.39628(18) 0.35587(11) 0.0286(5) Uani 1 1 d . . . . .
N4 N 0.65776(18) 0.47610(17) 0.14799(11) 0.0253(5) Uani 1 1 d . . . . .
N5 N 0.96440(17) 0.09367(18) 0.26660(11) 0.0256(5) Uani 1 1 d . . . . .
N6 N 0.89095(17) -0.05996(17) 0.22173(11) 0.0239(4) Uani 1 1 d . . . . .
N7 N 0.76418(18) 0.09768(18) 0.34229(11) 0.0282(5) Uani 1 1 d . . . . .
N8 N 0.88454(18) 0.14191(18) 0.13202(11) 0.0265(5) Uani 1 1 d . . . . .
C1 C 0.4196(2) 0.6427(2) 0.26841(15) 0.0327(6) Uani 1 1 d . . . . .
H1A H 0.3843 0.6988 0.2298 0.039 Uiso 1 1 calc R U . . .
H1B H 0.3599 0.6501 0.3097 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5152(2) 0.6691(2) 0.29364(14) 0.0297(6) Uani 1 1 d . . . . .
C3 C 0.5043(3) 0.7752(2) 0.32016(16) 0.0418(7) Uani 1 1 d . . . . .
H3 H 0.4323 0.8366 0.3220 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5980(3) 0.7887(3) 0.34302(16) 0.0463(8) Uani 1 1 d . . . . .
H4 H 0.5907 0.8602 0.3606 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7058(3) 0.6983(3) 0.34109(15) 0.0392(7) Uani 1 1 d . . . . .
C6 C 0.7083(2) 0.5954(2) 0.31512(13) 0.0302(6) Uani 1 1 d . . . . .
C7 C 0.8069(2) 0.4948(3) 0.31110(14) 0.0334(6) Uani 1 1 d . . . . .
C8 C 0.9061(3) 0.4992(3) 0.33309(16) 0.0476(8) Uani 1 1 d . . . . .
H8 H 0.9746 0.4336 0.3313 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9048(3) 0.6021(4) 0.35836(18) 0.0563(10) Uani 1 1 d . . . . .
H9 H 0.9740 0.6043 0.3731 0.068 Uiso 1 1 calc R U . . .
C10 C 0.8097(3) 0.6986(3) 0.36274(17) 0.0523(9) Uani 1 1 d . . . . .
H10 H 0.8132 0.7660 0.3803 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3960(2) 0.4589(3) 0.28076(16) 0.0361(6) Uani 1 1 d . . . . .
H11A H 0.4069 0.3900 0.2538 0.043 Uiso 1 1 calc R U . . .
H11B H 0.3127 0.5049 0.2868 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4414(2) 0.4253(2) 0.35497(16) 0.0356(6) Uani 1 1 d . . . . .
C13 C 0.3721(3) 0.4233(3) 0.41825(18) 0.0518(9) Uani 1 1 d . . . . .
H13 H 0.2912 0.4466 0.4176 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4230(3) 0.3865(3) 0.48304(19) 0.0590(10) Uani 1 1 d . . . . .
H14 H 0.3768 0.3835 0.5270 0.071 Uiso 1 1 calc R U . . .
C15 C 0.5386(3) 0.3548(3) 0.48353(17) 0.0509(9) Uani 1 1 d . . . . .
H15 H 0.5742 0.3284 0.5274 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6029(3) 0.3617(2) 0.41946(15) 0.0369(7) Uani 1 1 d . . . . .
H16 H 0.6836 0.3416 0.4198 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4500(2) 0.5298(2) 0.15941(14) 0.0305(6) Uani 1 1 d . . . . .
H17A H 0.3858 0.5996 0.1464 0.037 Uiso 1 1 calc R U . . .
H17B H 0.4325 0.4636 0.1464 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5602(2) 0.5284(2) 0.11621(13) 0.0264(5) Uani 1 1 d . . . . .
C19 C 0.5623(3) 0.5712(2) 0.04517(14) 0.0346(6) Uani 1 1 d . . . . .
H19 H 0.4926 0.6109 0.0238 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6668(3) 0.5555(3) 0.00594(15) 0.0401(7) Uani 1 1 d . . . . .
H20 H 0.6698 0.5830 -0.0432 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7673(3) 0.4994(3) 0.03843(16) 0.0401(7) Uani 1 1 d . . . . .
H21 H 0.8400 0.4870 0.0119 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7601(2) 0.4620(2) 0.10985(15) 0.0325(6) Uani 1 1 d . . . . .
H22 H 0.8288 0.4253 0.1329 0.039 Uiso 1 1 calc R U . . .
C101 C 1.0472(2) -0.0268(2) 0.26542(15) 0.0315(6) Uani 1 1 d . . . . .
H10A H 1.1179 -0.0307 0.2341 0.038 Uiso 1 1 calc R U . . .
H10B H 1.0688 -0.0516 0.3155 0.038 Uiso 1 1 calc R U . . .
C102 C 0.9988(2) -0.1062(2) 0.23758(13) 0.0267(5) Uani 1 1 d . . . . .
C103 C 1.0601(2) -0.2233(2) 0.22797(16) 0.0351(6) Uani 1 1 d . . . . .
H103 H 1.1375 -0.2566 0.2395 0.042 Uiso 1 1 calc R U . . .
C104 C 1.0082(2) -0.2882(2) 0.20217(16) 0.0367(7) Uani 1 1 d . . . . .
H104 H 1.0499 -0.3671 0.1959 0.044 Uiso 1 1 calc R U . . .
C105 C 0.8926(2) -0.2401(2) 0.18446(14) 0.0296(6) Uani 1 1 d . . . . .
C106 C 0.8374(2) -0.1234(2) 0.19595(13) 0.0246(5) Uani 1 1 d . . . . .
C107 C 0.7228(2) -0.0614(2) 0.18198(13) 0.0258(5) Uani 1 1 d . . . . .
C108 C 0.6621(2) -0.1192(2) 0.15596(15) 0.0318(6) Uani 1 1 d . . . . .
H108 H 0.5843 -0.0806 0.1461 0.038 Uiso 1 1 calc R U . . .
C109 C 0.7169(3) -0.2372(2) 0.14404(16) 0.0365(6) Uani 1 1 d . . . . .
H109 H 0.6743 -0.2766 0.1260 0.044 Uiso 1 1 calc R U . . .
C110 C 0.8284(3) -0.2969(2) 0.15733(16) 0.0357(6) Uani 1 1 d . . . . .
H110 H 0.8622 -0.3759 0.1484 0.043 Uiso 1 1 calc R U . . .
C111 C 0.9383(2) 0.1362(2) 0.34237(14) 0.0308(6) Uani 1 1 d . . . . .
H11C H 0.9117 0.2202 0.3410 0.037 Uiso 1 1 calc R U . . .
H11D H 1.0088 0.1062 0.3683 0.037 Uiso 1 1 calc R U . . .
C112 C 0.8467(2) 0.0987(2) 0.38232(14) 0.0290(6) Uani 1 1 d . . . . .
C113 C 0.8415(3) 0.0738(3) 0.45645(15) 0.0402(7) Uani 1 1 d . . . . .
H113 H 0.9014 0.0730 0.4840 0.048 Uiso 1 1 calc R U . . .
C114 C 0.7487(3) 0.0504(3) 0.48991(17) 0.0488(8) Uani 1 1 d . . . . .
H114 H 0.7440 0.0331 0.5408 0.059 Uiso 1 1 calc R U . . .
C115 C 0.6629(3) 0.0523(3) 0.44905(17) 0.0474(8) Uani 1 1 d . . . . .
H115 H 0.5973 0.0381 0.4714 0.057 Uiso 1 1 calc R U . . .
C116 C 0.6738(3) 0.0750(2) 0.37546(16) 0.0384(7) Uani 1 1 d . . . . .
H116 H 0.6155 0.0746 0.3469 0.046 Uiso 1 1 calc R U . . .
C117 C 1.0078(2) 0.1677(2) 0.21538(14) 0.0292(6) Uani 1 1 d . . . . .
H11E H 1.0918 0.1452 0.2172 0.035 Uiso 1 1 calc R U . . .
H11F H 0.9705 0.2477 0.2304 0.035 Uiso 1 1 calc R U . . .
C118 C 0.9830(2) 0.1580(2) 0.13879(14) 0.0278(6) Uani 1 1 d . . . . .
C119 C 1.0536(3) 0.1705(3) 0.07877(16) 0.0400(7) Uani 1 1 d . . . . .
H119 H 1.1235 0.1804 0.0844 0.048 Uiso 1 1 calc R U . . .
C120 C 1.0201(3) 0.1682(3) 0.00965(17) 0.0517(9) Uani 1 1 d . . . . .
H120 H 1.0672 0.1769 -0.0327 0.062 Uiso 1 1 calc R U . . .
C121 C 0.9187(3) 0.1534(3) 0.00286(16) 0.0473(8) Uani 1 1 d . . . . .
H121 H 0.8946 0.1527 -0.0440 0.057 Uiso 1 1 calc R U . . .
C122 C 0.8528(2) 0.1396(2) 0.06466(14) 0.0352(6) Uani 1 1 d . . . . .
H122 H 0.7833 0.1281 0.0600 0.042 Uiso 1 1 calc R U . . .
N9 N 0.3607(4) 0.1653(4) 0.4580(3) 0.0936(13) Uani 1 1 d . . . . .
N10 N 1.2337(3) 0.0533(3) 0.33266(17) 0.0658(9) Uani 1 1 d . . . . .
N11 N 0.5351(2) 0.2618(2) 0.11448(15) 0.0503(7) Uani 1 1 d . . . . .
C23 C 0.2646(4) 0.2193(4) 0.4522(2) 0.0684(11) Uani 1 1 d . . . . .
C24 C 0.1430(4) 0.2859(5) 0.4432(2) 0.0855(14) Uani 1 1 d . . . . .
H24A H 0.1288 0.2842 0.3922 0.128 Uiso 1 1 calc R U . . .
H24B H 0.1250 0.3647 0.4566 0.128 Uiso 1 1 calc R U . . .
H24C H 0.0942 0.2533 0.4748 0.128 Uiso 1 1 calc R U . . .
C25 C 1.3061(3) 0.0786(3) 0.30207(18) 0.0514(8) Uani 1 1 d . . . . .
C26 C 1.3957(3) 0.1124(4) 0.2652(2) 0.0636(10) Uani 1 1 d . . . . .
H26A H 1.3665 0.1622 0.2232 0.095 Uiso 1 1 calc R U . . .
H26B H 1.4607 0.0448 0.2482 0.095 Uiso 1 1 calc R U . . .
H26C H 1.4211 0.1531 0.2988 0.095 Uiso 1 1 calc R U . . .
C27 C 0.4981(3) 0.2064(2) 0.08778(16) 0.0376(7) Uani 1 1 d . . . . .
C28 C 0.4507(3) 0.1355(3) 0.05334(18) 0.0468(8) Uani 1 1 d . . . . .
H28A H 0.5132 0.0659 0.0366 0.070 Uiso 1 1 calc R U . . .
H28B H 0.4110 0.1771 0.0115 0.070 Uiso 1 1 calc R U . . .
H28C H 0.3962 0.1158 0.0887 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9159(18) . ?
Fe1 O3 1.9530(18) . ?
Fe1 N2 2.088(2) . ?
Fe1 N3 2.101(2) . ?
Fe1 N4 2.102(2) . ?
Fe1 N1 2.289(2) . ?
Fe2 O2 1.9359(17) . ?
Fe2 O3 1.9694(17) . ?
Fe2 N6 2.074(2) . ?
Fe2 N7 2.097(2) . ?
Fe2 N8 2.116(2) . ?
Fe2 N5 2.305(2) . ?
Cl1 O7 1.417(2) . ?
Cl1 O4 1.419(3) . ?
Cl1 O6 1.419(2) . ?
Cl1 O5 1.428(2) . ?
Cl2 O10 1.421(2) . ?
Cl2 O11 1.423(2) . ?
Cl2 O9 1.427(2) . ?
Cl2 O8 1.438(3) . ?
Cl3 O13 1.424(3) . ?
Cl3 O14 1.425(3) . ?
Cl3 O15 1.428(2) . ?
Cl3 O12 1.433(3) . ?
O1 C7 1.355(3) . ?
O2 C107 1.345(3) . ?
O3 H3O 0.812(18) . ?
N1 C11 1.484(3) . ?
N1 C17 1.485(3) . ?
N1 C1 1.495(3) . ?
N2 C2 1.317(3) . ?
N2 C6 1.348(3) . ?
N3 C12 1.337(4) . ?
N3 C16 1.352(4) . ?
N4 C18 1.341(3) . ?
N4 C22 1.350(3) . ?
N5 C117 1.487(3) . ?
N5 C111 1.489(3) . ?
N5 C101 1.497(3) . ?
N6 C102 1.322(3) . ?
N6 C106 1.358(3) . ?
N7 C112 1.342(3) . ?
N7 C116 1.344(3) . ?
N8 C118 1.345(3) . ?
N8 C122 1.352(3) . ?
C1 C2 1.486(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.414(4) . ?
C3 C4 1.364(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(4) . ?
C5 C10 1.408(5) . ?
C6 C7 1.412(4) . ?
C7 C8 1.373(4) . ?
C8 C9 1.407(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.358(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.517(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.379(4) . ?
C13 C14 1.390(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.358(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.512(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.385(4) . ?
C19 C20 1.377(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C101 C102 1.494(4) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.409(4) . ?
C103 C104 1.357(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.420(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.401(4) . ?
C105 C110 1.408(4) . ?
C106 C107 1.407(4) . ?
C107 C108 1.374(4) . ?
C108 C109 1.417(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.366(4) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C112 1.502(4) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.382(4) . ?
C113 C114 1.376(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.376(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.370(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C118 1.502(4) . ?
C117 H11E 0.9900 . ?
C117 H11F 0.9900 . ?
C118 C119 1.376(4) . ?
C119 C120 1.391(4) . ?
C119 H119 0.9500 . ?
C120 C121 1.374(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.371(4) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
N9 C23 1.161(6) . ?
N10 C25 1.150(4) . ?
N11 C27 1.133(4) . ?
C23 C24 1.471(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.432(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.454(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 100.27(8) . . ?
O1 Fe1 N2 79.45(8) . . ?
O3 Fe1 N2 179.70(8) . . ?
O1 Fe1 N3 103.73(8) . . ?
O3 Fe1 N3 92.82(8) . . ?
N2 Fe1 N3 87.36(8) . . ?
O1 Fe1 N4 102.16(8) . . ?
O3 Fe1 N4 89.69(8) . . ?
N2 Fe1 N4 90.26(8) . . ?
N3 Fe1 N4 153.08(9) . . ?
O1 Fe1 N1 153.11(8) . . ?
O3 Fe1 N1 106.59(8) . . ?
N2 Fe1 N1 73.69(8) . . ?
N3 Fe1 N1 76.64(8) . . ?
N4 Fe1 N1 76.97(8) . . ?
O2 Fe2 O3 92.02(7) . . ?
O2 Fe2 N6 78.75(8) . . ?
O3 Fe2 N6 170.55(8) . . ?
O2 Fe2 N7 102.89(8) . . ?
O3 Fe2 N7 92.62(8) . . ?
N6 Fe2 N7 91.43(8) . . ?
O2 Fe2 N8 105.51(8) . . ?
O3 Fe2 N8 91.77(8) . . ?
N6 Fe2 N8 88.80(8) . . ?
N7 Fe2 N8 151.06(9) . . ?
O2 Fe2 N5 152.94(7) . . ?
O3 Fe2 N5 115.02(8) . . ?
N6 Fe2 N5 74.26(8) . . ?
N7 Fe2 N5 76.14(8) . . ?
N8 Fe2 N5 76.10(8) . . ?
O7 Cl1 O4 108.41(18) . . ?
O7 Cl1 O6 110.04(16) . . ?
O4 Cl1 O6 108.8(2) . . ?
O7 Cl1 O5 111.40(16) . . ?
O4 Cl1 O5 106.95(19) . . ?
O6 Cl1 O5 111.13(16) . . ?
O10 Cl2 O11 110.76(15) . . ?
O10 Cl2 O9 110.44(16) . . ?
O11 Cl2 O9 108.49(15) . . ?
O10 Cl2 O8 109.60(17) . . ?
O11 Cl2 O8 108.33(18) . . ?
O9 Cl2 O8 109.18(18) . . ?
O13 Cl3 O14 109.51(18) . . ?
O13 Cl3 O15 109.39(19) . . ?
O14 Cl3 O15 109.30(17) . . ?
O13 Cl3 O12 107.60(17) . . ?
O14 Cl3 O12 111.20(19) . . ?
O15 Cl3 O12 109.82(17) . . ?
C7 O1 Fe1 117.16(16) . . ?
C107 O2 Fe2 117.74(15) . . ?
Fe1 O3 Fe2 142.07(10) . . ?
Fe1 O3 H3O 108(2) . . ?
Fe2 O3 H3O 108(2) . . ?
C11 N1 C17 112.8(2) . . ?
C11 N1 C1 110.3(2) . . ?
C17 N1 C1 111.1(2) . . ?
C11 N1 Fe1 102.52(15) . . ?
C17 N1 Fe1 107.12(15) . . ?
C1 N1 Fe1 112.73(15) . . ?
C2 N2 C6 121.7(2) . . ?
C2 N2 Fe1 125.30(18) . . ?
C6 N2 Fe1 113.01(17) . . ?
C12 N3 C16 119.5(2) . . ?
C12 N3 Fe1 116.55(17) . . ?
C16 N3 Fe1 123.77(19) . . ?
C18 N4 C22 119.8(2) . . ?
C18 N4 Fe1 118.56(17) . . ?
C22 N4 Fe1 121.61(18) . . ?
C117 N5 C111 111.9(2) . . ?
C117 N5 C101 111.3(2) . . ?
C111 N5 C101 110.5(2) . . ?
C117 N5 Fe2 105.13(14) . . ?
C111 N5 Fe2 105.80(14) . . ?
C101 N5 Fe2 112.05(15) . . ?
C102 N6 C106 121.1(2) . . ?
C102 N6 Fe2 125.35(17) . . ?
C106 N6 Fe2 113.51(16) . . ?
C112 N7 C116 119.2(2) . . ?
C112 N7 Fe2 118.87(17) . . ?
C116 N7 Fe2 121.49(19) . . ?
C118 N8 C122 119.4(2) . . ?
C118 N8 Fe2 118.05(17) . . ?
C122 N8 Fe2 122.46(18) . . ?
C2 C1 N1 112.4(2) . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C3 119.8(3) . . ?
N2 C2 C1 115.4(2) . . ?
C3 C2 C1 124.7(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C10 116.5(3) . . ?
C6 C5 C4 115.5(3) . . ?
C10 C5 C4 128.0(3) . . ?
N2 C6 C5 122.3(3) . . ?
N2 C6 C7 113.9(2) . . ?
C5 C6 C7 123.8(3) . . ?
O1 C7 C8 125.9(3) . . ?
O1 C7 C6 116.5(2) . . ?
C8 C7 C6 117.6(3) . . ?
C7 C8 C9 119.0(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 123.4(3) . . ?
C10 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
C9 C10 C5 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C5 C10 H10 120.2 . . ?
N1 C11 C12 109.0(2) . . ?
N1 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
N1 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N3 C12 C13 121.0(3) . . ?
N3 C12 C11 115.7(2) . . ?
C13 C12 C11 123.3(3) . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N3 C16 C15 121.9(3) . . ?
N3 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
N1 C17 C18 111.4(2) . . ?
N1 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N1 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
N4 C18 C19 121.0(2) . . ?
N4 C18 C17 116.7(2) . . ?
C19 C18 C17 122.1(2) . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N4 C22 C21 121.5(3) . . ?
N4 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C102 C101 N5 112.7(2) . . ?
C102 C101 H10A 109.1 . . ?
N5 C101 H10A 109.1 . . ?
C102 C101 H10B 109.1 . . ?
N5 C101 H10B 109.1 . . ?
H10A C101 H10B 107.8 . . ?
N6 C102 C103 120.0(2) . . ?
N6 C102 C101 115.6(2) . . ?
C103 C102 C101 124.4(2) . . ?
C104 C103 C102 119.8(3) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
C103 C104 C105 121.0(3) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C106 C105 C110 117.2(2) . . ?
C106 C105 C104 115.7(2) . . ?
C110 C105 C104 127.1(2) . . ?
N6 C106 C105 122.3(2) . . ?
N6 C106 C107 113.9(2) . . ?
C105 C106 C107 123.7(2) . . ?
O2 C107 C108 126.3(2) . . ?
O2 C107 C106 115.9(2) . . ?
C108 C107 C106 117.8(2) . . ?
C107 C108 C109 119.1(3) . . ?
C107 C108 H108 120.5 . . ?
C109 C108 H108 120.5 . . ?
C110 C109 C108 122.9(3) . . ?
C110 C109 H109 118.6 . . ?
C108 C109 H109 118.6 . . ?
C109 C110 C105 119.3(2) . . ?
C109 C110 H110 120.3 . . ?
C105 C110 H110 120.3 . . ?
N5 C111 C112 109.7(2) . . ?
N5 C111 H11C 109.7 . . ?
C112 C111 H11C 109.7 . . ?
N5 C111 H11D 109.7 . . ?
C112 C111 H11D 109.7 . . ?
H11C C111 H11D 108.2 . . ?
N7 C112 C113 121.1(3) . . ?
N7 C112 C111 115.6(2) . . ?
C113 C112 C111 123.1(2) . . ?
C114 C113 C112 119.3(3) . . ?
C114 C113 H113 120.4 . . ?
C112 C113 H113 120.4 . . ?
C113 C114 C115 119.5(3) . . ?
C113 C114 H114 120.3 . . ?
C115 C114 H114 120.3 . . ?
C116 C115 C114 118.7(3) . . ?
C116 C115 H115 120.7 . . ?
C114 C115 H115 120.7 . . ?
N7 C116 C115 122.2(3) . . ?
N7 C116 H116 118.9 . . ?
C115 C116 H116 118.9 . . ?
N5 C117 C118 110.5(2) . . ?
N5 C117 H11E 109.6 . . ?
C118 C117 H11E 109.6 . . ?
N5 C117 H11F 109.6 . . ?
C118 C117 H11F 109.6 . . ?
H11E C117 H11F 108.1 . . ?
N8 C118 C119 121.7(2) . . ?
N8 C118 C117 116.1(2) . . ?
C119 C118 C117 122.2(2) . . ?
C118 C119 C120 118.5(3) . . ?
C118 C119 H119 120.7 . . ?
C120 C119 H119 120.7 . . ?
C121 C120 C119 119.7(3) . . ?
C121 C120 H120 120.2 . . ?
C119 C120 H120 120.2 . . ?
C122 C121 C120 119.2(3) . . ?
C122 C121 H121 120.4 . . ?
C120 C121 H121 120.4 . . ?
N8 C122 C121 121.5(3) . . ?
N8 C122 H122 119.2 . . ?
C121 C122 H122 119.2 . . ?
N9 C23 C24 178.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N10 C25 C26 178.6(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C27 C28 179.9(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
C11 N1 C1 C2 121.6(2) . . . . ?
C17 N1 C1 C2 -112.6(2) . . . . ?
Fe1 N1 C1 C2 7.7(3) . . . . ?
C6 N2 C2 C3 0.3(4) . . . . ?
Fe1 N2 C2 C3 178.07(18) . . . . ?
C6 N2 C2 C1 -178.1(2) . . . . ?
Fe1 N2 C2 C1 -0.4(3) . . . . ?
N1 C1 C2 N2 -5.2(3) . . . . ?
N1 C1 C2 C3 176.5(2) . . . . ?
N2 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C4 178.9(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C3 C4 C5 C10 -179.8(3) . . . . ?
C2 N2 C6 C5 -1.5(4) . . . . ?
Fe1 N2 C6 C5 -179.51(19) . . . . ?
C2 N2 C6 C7 178.3(2) . . . . ?
Fe1 N2 C6 C7 0.3(3) . . . . ?
C10 C5 C6 N2 -179.1(2) . . . . ?
C4 C5 C6 N2 1.7(4) . . . . ?
C10 C5 C6 C7 1.1(4) . . . . ?
C4 C5 C6 C7 -178.1(2) . . . . ?
Fe1 O1 C7 C8 -179.1(2) . . . . ?
Fe1 O1 C7 C6 1.1(3) . . . . ?
N2 C6 C7 O1 -0.9(3) . . . . ?
C5 C6 C7 O1 178.9(2) . . . . ?
N2 C6 C7 C8 179.3(2) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
O1 C7 C8 C9 -179.6(3) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C5 -0.2(5) . . . . ?
C6 C5 C10 C9 -0.6(4) . . . . ?
C4 C5 C10 C9 178.6(3) . . . . ?
C17 N1 C11 C12 160.9(2) . . . . ?
C1 N1 C11 C12 -74.3(3) . . . . ?
Fe1 N1 C11 C12 46.0(2) . . . . ?
C16 N3 C12 C13 1.6(4) . . . . ?
Fe1 N3 C12 C13 -173.5(2) . . . . ?
C16 N3 C12 C11 -177.9(2) . . . . ?
Fe1 N3 C12 C11 7.0(3) . . . . ?
N1 C11 C12 N3 -38.6(3) . . . . ?
N1 C11 C12 C13 141.8(3) . . . . ?
N3 C12 C13 C14 -2.2(5) . . . . ?
C11 C12 C13 C14 177.2(3) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C12 N3 C16 C15 0.3(4) . . . . ?
Fe1 N3 C16 C15 175.1(2) . . . . ?
C14 C15 C16 N3 -1.7(5) . . . . ?
C11 N1 C17 C18 -144.4(2) . . . . ?
C1 N1 C17 C18 91.1(2) . . . . ?
Fe1 N1 C17 C18 -32.4(2) . . . . ?
C22 N4 C18 C19 -1.8(4) . . . . ?
Fe1 N4 C18 C19 177.07(19) . . . . ?
C22 N4 C18 C17 173.6(2) . . . . ?
Fe1 N4 C18 C17 -7.6(3) . . . . ?
N1 C17 C18 N4 28.4(3) . . . . ?
N1 C17 C18 C19 -156.3(2) . . . . ?
N4 C18 C19 C20 2.6(4) . . . . ?
C17 C18 C19 C20 -172.5(3) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C18 N4 C22 C21 -0.4(4) . . . . ?
Fe1 N4 C22 C21 -179.3(2) . . . . ?
C20 C21 C22 N4 1.8(4) . . . . ?
C117 N5 C101 C102 -115.6(2) . . . . ?
C111 N5 C101 C102 119.5(2) . . . . ?
Fe2 N5 C101 C102 1.8(3) . . . . ?
C106 N6 C102 C103 -0.1(4) . . . . ?
Fe2 N6 C102 C103 -177.26(18) . . . . ?
C106 N6 C102 C101 180.0(2) . . . . ?
Fe2 N6 C102 C101 2.9(3) . . . . ?
N5 C101 C102 N6 -2.9(3) . . . . ?
N5 C101 C102 C103 177.2(2) . . . . ?
N6 C102 C103 C104 0.2(4) . . . . ?
C101 C102 C103 C104 -179.9(3) . . . . ?
C102 C103 C104 C105 0.1(4) . . . . ?
C103 C104 C105 C106 -0.5(4) . . . . ?
C103 C104 C105 C110 180.0(3) . . . . ?
C102 N6 C106 C105 -0.3(4) . . . . ?
Fe2 N6 C106 C105 177.16(19) . . . . ?
C102 N6 C106 C107 179.9(2) . . . . ?
Fe2 N6 C106 C107 -2.7(3) . . . . ?
C110 C105 C106 N6 -179.8(2) . . . . ?
C104 C105 C106 N6 0.6(4) . . . . ?
C110 C105 C106 C107 0.1(4) . . . . ?
C104 C105 C106 C107 -179.6(2) . . . . ?
Fe2 O2 C107 C108 -177.2(2) . . . . ?
Fe2 O2 C107 C106 2.9(3) . . . . ?
N6 C106 C107 O2 0.0(3) . . . . ?
C105 C106 C107 O2 -179.8(2) . . . . ?
N6 C106 C107 C108 -179.8(2) . . . . ?
C105 C106 C107 C108 0.3(4) . . . . ?
O2 C107 C108 C109 179.8(2) . . . . ?
C106 C107 C108 C109 -0.4(4) . . . . ?
C107 C108 C109 C110 0.0(4) . . . . ?
C108 C109 C110 C105 0.4(4) . . . . ?
C106 C105 C110 C109 -0.4(4) . . . . ?
C104 C105 C110 C109 179.2(3) . . . . ?
C117 N5 C111 C112 152.9(2) . . . . ?
C101 N5 C111 C112 -82.6(2) . . . . ?
Fe2 N5 C111 C112 38.9(2) . . . . ?
C116 N7 C112 C113 1.7(4) . . . . ?
Fe2 N7 C112 C113 -170.7(2) . . . . ?
C116 N7 C112 C111 -174.1(2) . . . . ?
Fe2 N7 C112 C111 13.5(3) . . . . ?
N5 C111 C112 N7 -36.9(3) . . . . ?
N5 C111 C112 C113 147.4(3) . . . . ?
N7 C112 C113 C114 -1.5(4) . . . . ?
C111 C112 C113 C114 173.9(3) . . . . ?
C112 C113 C114 C115 -0.1(5) . . . . ?
C113 C114 C115 C116 1.5(5) . . . . ?
C112 N7 C116 C115 -0.2(4) . . . . ?
Fe2 N7 C116 C115 171.9(2) . . . . ?
C114 C115 C116 N7 -1.4(5) . . . . ?
C111 N5 C117 C118 -154.3(2) . . . . ?
C101 N5 C117 C118 81.6(3) . . . . ?
Fe2 N5 C117 C118 -39.9(2) . . . . ?
C122 N8 C118 C119 -1.0(4) . . . . ?
Fe2 N8 C118 C119 175.4(2) . . . . ?
C122 N8 C118 C117 175.8(2) . . . . ?
Fe2 N8 C118 C117 -7.8(3) . . . . ?
N5 C117 C118 N8 34.2(3) . . . . ?
N5 C117 C118 C119 -149.0(3) . . . . ?
N8 C118 C119 C120 1.1(4) . . . . ?
C117 C118 C119 C120 -175.5(3) . . . . ?
C118 C119 C120 C121 -0.2(5) . . . . ?
C119 C120 C121 C122 -0.8(5) . . . . ?
C118 N8 C122 C121 -0.1(4) . . . . ?
Fe2 N8 C122 C121 -176.3(2) . . . . ?
C120 C121 C122 N8 1.0(5) . . . . ?

_refine_diff_density_max         0.726
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.062

