# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_wg85
_database_code_depnum_ccdc_archive 'CCDC 2033749'
loop_
_audit_author_name
_audit_author_address
'Gang Wu'
;Jilin University
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C119 H110 Cl4 Fe6 N12 O47 Zn4'
_chemical_formula_iupac          ?
_chemical_formula_weight         3198.56

_chemical_melting_point          ?

_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   13.0721(3)
_cell_length_b                   13.0721(3)
_cell_length_c                   63.6995(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9426.6(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9576
_cell_measurement_theta_min      2.2072
_cell_measurement_theta_max      25.0181
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4884

_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ & ω scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10641
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       75

_refine_special_details          
;
;

_reflns_number_total             3702
_reflns_number_gt                3090
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1016
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         3702
_refine_ls_number_parameters     317
_refine_ls_number_restraints     13
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+57.5674P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.453
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn3 0.666667 0.333333 0.64847(2) 0.0533(3) Uani d T P S 1.0 . .
Zn Zn1 0.666667 0.333333 0.55978(2) 0.01698(17) Uani d T P S 1.0 . .
Fe Fe1 0.51388(4) 0.21417(4) 0.60292(2) 0.02151(15) Uani d . . . 1.0 . .
O O1 0.56333(19) 0.36209(19) 0.58406(3) 0.0194(5) Uani d . . . 1.0 . .
O O2 0.3871(2) 0.2321(2) 0.61125(4) 0.0324(6) Uani d . . . 1.0 . .
O O3 0.666667 0.333333 0.61625(6) 0.0246(9) Uani d T P S 1.0 . .
O O4 0.4797(3) 0.0861(2) 0.62254(4) 0.0407(7) Uani d . . . 1.0 . .
O O5 0.5877(3) 0.1613(3) 0.65182(5) 0.0632(10) Uani d . . . 1.0 . .
O O6 0.6381(10) 0.2760(8) 0.68109(11) 0.051(3) Uani d U P . 0.333 . .
N N1 0.6682(3) 0.5848(2) 0.57929(4) 0.0255(6) Uani d . . . 1.0 . .
N N2 0.5088(2) 0.2947(2) 0.54473(4) 0.0209(6) Uani d . . . 1.0 . .
C C1 0.7457(3) 0.6981(3) 0.57456(6) 0.0321(9) Uani d . . . 1.0 . .
H H1 0.814811 0.739924 0.582899 0.039 Uiso calc U . R 1.0 . .
C C2 0.7281(4) 0.7559(3) 0.55794(7) 0.0404(10) Uani d . . . 1.0 . .
H H2 0.785078 0.835223 0.554652 0.048 Uiso calc U . R 1.0 . .
C C3 0.6264(4) 0.6960(4) 0.54632(6) 0.0393(10) Uani d . . . 1.0 . .
H H3 0.611659 0.734249 0.535008 0.047 Uiso calc U . R 1.0 . .
C C4 0.5458(4) 0.5800(3) 0.55112(6) 0.0330(9) Uani d . . . 1.0 . .
H H4 0.475506 0.537529 0.54311 0.04 Uiso calc U . R 1.0 . .
C C5 0.5689(3) 0.5265(3) 0.56784(5) 0.0227(7) Uani d . . . 1.0 . .
C C6 0.4874(3) 0.3981(3) 0.57465(5) 0.0234(7) Uani d . . . 1.0 . .
C C7 0.4353(3) 0.3230(3) 0.55467(5) 0.0233(7) Uani d . . . 1.0 . .
C C8 0.3254(3) 0.2916(4) 0.54683(6) 0.0368(9) Uani d . . . 1.0 . .
H H8 0.274405 0.311282 0.554219 0.044 Uiso calc U . R 1.0 . .
C C9 0.2902(4) 0.2307(4) 0.52794(7) 0.0451(11) Uani d . . . 1.0 . .
H H9 0.214678 0.208235 0.522251 0.054 Uiso calc U . R 1.0 . .
C C10 0.3650(3) 0.2031(3) 0.51757(6) 0.0362(9) Uani d . . . 1.0 . .
H H10 0.342891 0.162794 0.504491 0.043 Uiso calc U . R 1.0 . .
C C11 0.4732(3) 0.2351(3) 0.52648(5) 0.0270(8) Uani d . . . 1.0 . .
H H11 0.524405 0.214211 0.519494 0.032 Uiso calc U . R 1.0 . .
C C12 0.3905(3) 0.3874(3) 0.58960(6) 0.0268(8) Uani d . . . 1.0 . .
C C13 0.3402(3) 0.4589(3) 0.58643(6) 0.0328(9) Uani d . . . 1.0 . .
H H13 0.371275 0.517085 0.575691 0.039 Uiso calc U . R 1.0 . .
C C14 0.2468(4) 0.4478(4) 0.59842(7) 0.0430(10) Uani d . . . 1.0 . .
H H14 0.21377 0.496854 0.595789 0.052 Uiso calc U . R 1.0 . .
C C15 0.2022(4) 0.3643(4) 0.61428(7) 0.0469(11) Uani d . . . 1.0 . .
H H15 0.137429 0.355216 0.622478 0.056 Uiso calc U . R 1.0 . .
C C16 0.2508(3) 0.2946(4) 0.61821(7) 0.0391(10) Uani d . . . 1.0 . .
H H16 0.220148 0.23852 0.629284 0.047 Uiso calc U . R 1.0 . .
C C17 0.3460(3) 0.3049(3) 0.60605(6) 0.0300(8) Uani d . . . 1.0 . .
C C18 0.5177(4) 0.0770(4) 0.64073(8) 0.0483(12) Uani d . . . 1.0 . .
C C19 0.4692(5) -0.0467(5) 0.64850(9) 0.0657(16) Uani d . . . 1.0 . .
H H19A 0.525161 -0.073785 0.645353 0.099 Uiso d U . R 1.0 . .
H H19B 0.393691 -0.098505 0.641564 0.099 Uiso d U . R 1.0 . .
H H19C 0.457001 -0.048725 0.663714 0.099 Uiso d U . R 1.0 . .
C C20 0.666667 0.333333 0.6977(2) 0.109(4) Uani d T P S 1.0 . .
Cl Cl1 0.666667 0.333333 0.47264(2) 0.0328(4) Uani d T P S 1.0 . .
O O7 0.5663(3) 0.2278(3) 0.48028(5) 0.0549(8) Uani d . . . 1.0 . .
O O8 0.666667 0.333333 0.45021(7) 0.0411(12) Uani d T P S 1.0 . .
Cl Cl2 0 1.0 0.51670(5) 0.0241(8) Uani d T P S 0.494(4) A 1
O O9 0 1.0 0.53908(16) 0.039(2) Uani d TU P S 0.494(4) A 1
O O10 0.0940(5) 0.9824(5) 0.50936(9) 0.0374(15) Uani d . P . 0.494(4) A 1
Cl Cl2' 0 1.0 0.57469(5) 0.0318(9) Uani d T P S 0.506(4) A 2
O O9' 0 1.0 0.55187(19) 0.050(3) Uani d TU P S 0.506(4) A 2
O O10' 0.0066(5) 0.9013(5) 0.58262(10) 0.0417(15) Uani d . P . 0.506(4) A 2
O O11 0.2649(7) 0.0746(6) 0.64659(11) 0.074(2) Uani d . P D 0.5 . .
C C22 0.333333 0.166667 0.666667 0.111(4) Uani d . P DS 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn3 O5 . 1.962(4) ?
Zn3 O5 2_655 1.962(4) ?
Zn3 O5 3_665 1.962(4) ?
Zn3 O3 . 2.053(4) ?
Zn3 O6 2_655 2.177(7) ?
Zn3 O6 3_665 2.177(7) ?
Zn3 O6 . 2.177(7) ?
Zn1 N2 . 2.096(3) ?
Zn1 N2 2_655 2.096(3) ?
Zn1 N2 3_665 2.096(3) ?
Zn1 O1 2_655 2.206(2) ?
Zn1 O1 3_665 2.206(2) ?
Zn1 O1 . 2.206(2) ?
Fe1 O2 . 1.862(2) ?
Fe1 O4 . 1.953(3) ?
Fe1 O3 . 2.0063(17) ?
Fe1 O1 . 2.086(2) ?
Fe1 O1 2_655 2.092(2) ?
Fe1 N1 2_655 2.155(3) ?
O1 C6 . 1.425(4) ?
O2 C17 . 1.348(4) ?
O4 C18 . 1.289(5) ?
O5 C18 . 1.241(6) ?
O6 O6 2_655 1.124(16) ?
O6 O6 3_665 1.124(16) ?
O6 C20 . 1.241(13) ?
N1 C5 . 1.345(4) ?
N1 C1 . 1.346(5) ?
N2 C11 . 1.346(4) ?
N2 C7 . 1.347(4) ?
C1 C2 . 1.385(5) ?
C1 H1 . 0.95 ?
C2 C3 . 1.374(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.380(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.388(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.534(5) ?
C6 C12 . 1.534(5) ?
C6 C7 . 1.542(5) ?
C7 C8 . 1.376(5) ?
C8 C9 . 1.388(6) ?
C8 H8 . 0.95 ?
C9 C10 . 1.370(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.381(5) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 C13 . 1.401(5) ?
C12 C17 . 1.405(5) ?
C13 C14 . 1.385(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.384(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.370(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.414(5) ?
C16 H16 . 0.95 ?
C18 C19 . 1.496(6) ?
C19 H19A . 0.98 ?
C19 H19B . 0.9798 ?
C19 H19C . 0.9801 ?
Cl1 O8 . 1.429(5) ?
Cl1 O7 . 1.432(3) ?
Cl1 O7 2_655 1.432(3) ?
Cl1 O7 3_665 1.432(3) ?
Cl2 O9 . 1.426(11) ?
Cl2 O10 . 1.437(5) ?
Cl2 O10 3_465 1.437(5) ?
Cl2 O10 2_675 1.437(5) ?
Cl2 Cl2 10_576 2.128(6) ?
Cl2 O10 11_456 2.145(6) ?
Cl2 O10 10_576 2.145(6) ?
Cl2 O10 12_666 2.145(6) ?
O10 O10 12_666 1.808(9) ?
O10 O10 11_456 1.808(9) ?
Cl2' O10' . 1.428(5) ?
Cl2' O10' 2_675 1.429(5) ?
Cl2' O10' 3_465 1.429(5) ?
Cl2' O9' . 1.453(13) ?
O11 C22 . 1.676(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Zn3 O5 . 2_655 118.84(4) ?
O5 Zn3 O5 . 3_665 118.84(4) ?
O5 Zn3 O5 2_655 3_665 118.84(4) ?
O5 Zn3 O3 . . 96.23(10) ?
O5 Zn3 O3 2_655 . 96.23(10) ?
O5 Zn3 O3 3_665 . 96.23(10) ?
O5 Zn3 O6 . 2_655 91.9(3) ?
O5 Zn3 O6 2_655 2_655 66.4(3) ?
O5 Zn3 O6 3_665 2_655 93.2(3) ?
O3 Zn3 O6 . 2_655 162.7(3) ?
O5 Zn3 O6 . 3_665 93.2(3) ?
O5 Zn3 O6 2_655 3_665 91.9(3) ?
O5 Zn3 O6 3_665 3_665 66.4(3) ?
O3 Zn3 O6 . 3_665 162.7(2) ?
O6 Zn3 O6 2_655 3_665 29.9(4) ?
O5 Zn3 O6 . . 66.4(3) ?
O5 Zn3 O6 2_655 . 93.2(3) ?
O5 Zn3 O6 3_665 . 91.9(3) ?
O3 Zn3 O6 . . 162.7(2) ?
O6 Zn3 O6 2_655 . 29.9(4) ?
O6 Zn3 O6 3_665 . 29.9(4) ?
N2 Zn1 N2 . 2_655 100.72(9) ?
N2 Zn1 N2 . 3_665 100.72(9) ?
N2 Zn1 N2 2_655 3_665 100.72(9) ?
N2 Zn1 O1 . 2_655 111.74(10) ?
N2 Zn1 O1 2_655 2_655 75.44(9) ?
N2 Zn1 O1 3_665 2_655 147.50(10) ?
N2 Zn1 O1 . 3_665 147.49(9) ?
N2 Zn1 O1 2_655 3_665 111.74(9) ?
N2 Zn1 O1 3_665 3_665 75.44(9) ?
O1 Zn1 O1 2_655 3_665 76.26(9) ?
N2 Zn1 O1 . . 75.44(9) ?
N2 Zn1 O1 2_655 . 147.49(10) ?
N2 Zn1 O1 3_665 . 111.74(9) ?
O1 Zn1 O1 2_655 . 76.26(9) ?
O1 Zn1 O1 3_665 . 76.26(9) ?
O2 Fe1 O4 . . 95.08(11) ?
O2 Fe1 O3 . . 112.63(10) ?
O4 Fe1 O3 . . 96.15(12) ?
O2 Fe1 O1 . . 86.01(10) ?
O4 Fe1 O1 . . 174.31(11) ?
O3 Fe1 O1 . . 78.30(9) ?
O2 Fe1 O1 . 2_655 161.43(10) ?
O4 Fe1 O1 . 2_655 98.80(10) ?
O3 Fe1 O1 . 2_655 78.17(10) ?
O1 Fe1 O1 . 2_655 81.40(12) ?
O2 Fe1 N1 . 2_655 94.66(11) ?
O4 Fe1 N1 . 2_655 88.71(12) ?
O3 Fe1 N1 . 2_655 151.63(11) ?
O1 Fe1 N1 . 2_655 96.77(10) ?
O1 Fe1 N1 2_655 2_655 73.46(10) ?
C6 O1 Fe1 . . 127.15(19) ?
C6 O1 Fe1 . 3_665 116.94(19) ?
Fe1 O1 Fe1 . 3_665 97.82(9) ?
C6 O1 Zn1 . . 110.36(18) ?
Fe1 O1 Zn1 . . 100.27(9) ?
Fe1 O1 Zn1 3_665 . 100.09(9) ?
C17 O2 Fe1 . . 135.5(2) ?
Fe1 O3 Fe1 . 2_655 103.37(11) ?
Fe1 O3 Fe1 . 3_665 103.37(11) ?
Fe1 O3 Fe1 2_655 3_665 103.37(11) ?
Fe1 O3 Zn3 . . 115.04(10) ?
Fe1 O3 Zn3 2_655 . 115.04(10) ?
Fe1 O3 Zn3 3_665 . 115.04(10) ?
C18 O4 Fe1 . . 136.1(3) ?
C18 O5 Zn3 . . 133.4(3) ?
O6 O6 O6 2_655 3_665 60.00(2) ?
O6 O6 C20 2_655 . 63.1(4) ?
O6 O6 C20 3_665 . 63.1(4) ?
O6 O6 Zn3 2_655 . 75.0(2) ?
O6 O6 Zn3 3_665 . 75.0(2) ?
C20 O6 Zn3 . . 131.1(7) ?
C5 N1 C1 . . 119.0(3) ?
C5 N1 Fe1 . 3_665 117.5(2) ?
C1 N1 Fe1 . 3_665 123.4(2) ?
C11 N2 C7 . . 118.6(3) ?
C11 N2 Zn1 . . 123.2(2) ?
C7 N2 Zn1 . . 118.0(2) ?
N1 C1 C2 . . 122.2(4) ?
N1 C1 H1 . . 118.9 ?
C2 C1 H1 . . 118.9 ?
C3 C2 C1 . . 118.6(4) ?
C3 C2 H2 . . 120.7 ?
C1 C2 H2 . . 120.7 ?
C2 C3 C4 . . 119.7(4) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C3 C4 C5 . . 119.0(4) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
N1 C5 C4 . . 121.5(3) ?
N1 C5 C6 . . 114.3(3) ?
C4 C5 C6 . . 124.2(3) ?
O1 C6 C5 . . 105.3(3) ?
O1 C6 C12 . . 112.8(3) ?
C5 C6 C12 . . 111.4(3) ?
O1 C6 C7 . . 107.2(3) ?
C5 C6 C7 . . 107.9(3) ?
C12 C6 C7 . . 111.9(3) ?
N2 C7 C8 . . 121.9(3) ?
N2 C7 C6 . . 114.5(3) ?
C8 C7 C6 . . 123.5(3) ?
C7 C8 C9 . . 118.8(4) ?
C7 C8 H8 . . 120.6 ?
C9 C8 H8 . . 120.6 ?
C10 C9 C8 . . 119.6(4) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
C9 C10 C11 . . 118.7(3) ?
C9 C10 H10 . . 120.7 ?
C11 C10 H10 . . 120.7 ?
N2 C11 C10 . . 122.3(3) ?
N2 C11 H11 . . 118.8 ?
C10 C11 H11 . . 118.8 ?
C13 C12 C17 . . 117.8(3) ?
C13 C12 C6 . . 119.5(3) ?
C17 C12 C6 . . 122.6(3) ?
C14 C13 C12 . . 122.3(4) ?
C14 C13 H13 . . 118.9 ?
C12 C13 H13 . . 118.9 ?
C15 C14 C13 . . 119.1(4) ?
C15 C14 H14 . . 120.4 ?
C13 C14 H14 . . 120.4 ?
C16 C15 C14 . . 120.3(4) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C16 C17 . . 121.1(4) ?
C15 C16 H16 . . 119.5 ?
C17 C16 H16 . . 119.5 ?
O2 C17 C12 . . 124.5(3) ?
O2 C17 C16 . . 116.2(3) ?
C12 C17 C16 . . 119.3(3) ?
O5 C18 O4 . . 125.2(4) ?
O5 C18 C19 . . 119.8(4) ?
O4 C18 C19 . . 115.0(5) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.4 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O6 C20 O6 . 2_655 53.9(9) ?
O6 C20 O6 . 3_665 53.9(9) ?
O6 C20 O6 2_655 3_665 53.8(9) ?
O8 Cl1 O7 . . 109.85(14) ?
O8 Cl1 O7 . 2_655 109.86(14) ?
O7 Cl1 O7 . 2_655 109.08(14) ?
O8 Cl1 O7 . 3_665 109.86(14) ?
O7 Cl1 O7 . 3_665 109.08(14) ?
O7 Cl1 O7 2_655 3_665 109.08(14) ?
O9 Cl2 O10 . . 109.0(3) ?
O9 Cl2 O10 . 3_465 109.0(3) ?
O10 Cl2 O10 . 3_465 110.0(2) ?
O9 Cl2 O10 . 2_675 109.0(3) ?
O10 Cl2 O10 . 2_675 110.0(3) ?
O10 Cl2 O10 3_465 2_675 110.0(2) ?
O9 Cl2 Cl2 . 10_576 180.0 ?
O10 Cl2 Cl2 . 10_576 71.0(3) ?
O10 Cl2 Cl2 3_465 10_576 71.0(3) ?
O10 Cl2 Cl2 2_675 10_576 71.0(3) ?
O9 Cl2 O10 . 11_456 140.70(14) ?
O10 Cl2 O10 . 11_456 56.6(2) ?
O10 Cl2 O10 3_465 11_456 56.55(19) ?
O10 Cl2 O10 2_675 11_456 110.3(3) ?
Cl2 Cl2 O10 10_576 11_456 39.30(14) ?
O9 Cl2 O10 . 10_576 140.70(14) ?
O10 Cl2 O10 . 10_576 110.3(3) ?
O10 Cl2 O10 3_465 10_576 56.55(19) ?
O10 Cl2 O10 2_675 10_576 56.6(2) ?
Cl2 Cl2 O10 10_576 10_576 39.30(14) ?
O10 Cl2 O10 11_456 10_576 66.5(2) ?
O9 Cl2 O10 . 12_666 140.70(15) ?
O10 Cl2 O10 . 12_666 56.6(2) ?
O10 Cl2 O10 3_465 12_666 110.3(3) ?
O10 Cl2 O10 2_675 12_666 56.6(2) ?
Cl2 Cl2 O10 10_576 12_666 39.30(14) ?
O10 Cl2 O10 11_456 12_666 66.5(2) ?
O10 Cl2 O10 10_576 12_666 66.5(2) ?
Cl2 O10 O10 . 12_666 81.91(14) ?
Cl2 O10 O10 . 11_456 81.90(13) ?
O10 O10 O10 12_666 11_456 81.2(4) ?
Cl2 O10 Cl2 . 10_576 69.7(3) ?
O10 O10 Cl2 12_666 10_576 41.54(18) ?
O10 O10 Cl2 11_456 10_576 41.54(18) ?
O10' Cl2' O10' . 2_675 108.2(3) ?
O10' Cl2' O9' . . 110.7(3) ?
O10' Cl2' O9' 2_675 . 110.7(3) ?
O10' Cl2' O9' 3_465 . 110.7(3) ?
O11 C22 O11 . 13_556 180.0(3) ?



####################################################################### 
# 
# 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_wg91
_database_code_depnum_ccdc_archive 'CCDC 2033750'
loop_
_audit_author_name
_audit_author_address
'Gang Wu'
;Jilin University
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C119 H110 Cl4 Fe6 Mn4 N12 O47'
_chemical_formula_iupac          ?
_chemical_formula_weight         3156.84

_chemical_melting_point          ?

_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   13.1328(3)
_cell_length_b                   13.1328(3)
_cell_length_c                   63.2624(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9449.1(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7665
_cell_measurement_theta_min      2.2056
_cell_measurement_theta_max      24.9637
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4824

_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ & ω scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            10528
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_limit_l_max       37

_refine_special_details          
;
;

_reflns_number_total             3721
_reflns_number_gt                2990
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1388
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.114
_refine_ls_number_reflns         3721
_refine_ls_number_parameters     311
_refine_ls_number_restraints     14
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+78.5455P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.803
_refine_diff_density_min         -0.766
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
Mn Mn 0.3368 0.7283 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.78556(5) 0.48536(5) 0.60347(2) 0.02539(19) Uani d . . . 1.0 . .
Mn Mn1 0.666667 0.333333 0.55966(2) 0.0201(3) Uani d T P S 1.0 . .
Mn Mn2 0.666667 0.333333 0.65069(2) 0.0640(5) Uani d T P S 1.0 . .
O O1 0.6382(2) 0.4377(2) 0.58426(4) 0.0218(6) Uani d . . . 1.0 . .
O O2 0.7674(3) 0.6122(3) 0.61183(5) 0.0348(7) Uani d . . . 1.0 . .
O O3 0.666667 0.333333 0.61684(7) 0.0287(11) Uani d T P S 1.0 . .
O O4 0.9148(3) 0.5211(3) 0.62281(5) 0.0423(8) Uani d . . . 1.0 . .
O O6 0.6395(14) 0.3661(14) 0.68418(15) 0.060(4) Uani d . P . 0.3333 . .
O O5 0.8481(5) 0.4221(6) 0.65241(8) 0.1087(19) Uani d U . . 1.0 . .
N N1 0.4162(3) 0.3310(3) 0.57954(6) 0.0274(8) Uani d . . . 1.0 . .
N N2 0.7010(3) 0.4967(3) 0.54401(5) 0.0246(7) Uani d . . . 1.0 . .
C C1 0.3040(4) 0.2529(4) 0.57464(8) 0.0365(11) Uani d . . . 1.0 . .
H H1 0.26313 0.183272 0.582835 0.044 Uiso calc U . R 1.0 . .
C C2 0.2459(4) 0.2709(5) 0.55801(9) 0.0457(13) Uani d . . . 1.0 . .
H H2 0.166962 0.213926 0.554693 0.055 Uiso calc U . R 1.0 . .
C C3 0.3043(4) 0.3719(5) 0.54650(8) 0.0439(12) Uani d . . . 1.0 . .
H H3 0.26583 0.386253 0.535137 0.053 Uiso calc U . R 1.0 . .
C C4 0.4194(4) 0.4532(5) 0.55140(8) 0.0376(11) Uani d . . . 1.0 . .
H H4 0.460938 0.523777 0.543463 0.045 Uiso calc U . R 1.0 . .
C C5 0.4729(4) 0.4302(4) 0.56804(7) 0.0270(9) Uani d . . . 1.0 . .
C C6 0.6011(4) 0.5136(3) 0.57509(6) 0.0247(9) Uani d . . . 1.0 . .
C C7 0.6745(4) 0.5680(4) 0.55505(7) 0.0270(9) Uani d . . . 1.0 . .
C C8 0.7070(4) 0.6798(4) 0.54789(8) 0.0394(11) Uani d . . . 1.0 . .
H H8 0.688773 0.729749 0.555919 0.047 Uiso calc U . R 1.0 . .
C C9 0.7660(5) 0.7176(5) 0.52896(8) 0.0485(14) Uani d . . . 1.0 . .
H H9 0.788121 0.793684 0.523748 0.058 Uiso calc U . R 1.0 . .
C C10 0.7929(5) 0.6450(4) 0.51767(8) 0.0422(12) Uani d . . . 1.0 . .
H H10 0.833553 0.669707 0.504582 0.051 Uiso calc U . R 1.0 . .
C C11 0.7594(4) 0.5347(4) 0.52581(7) 0.0322(10) Uani d . . . 1.0 . .
H H11 0.778621 0.48437 0.518156 0.039 Uiso calc U . R 1.0 . .
C C12 0.5392(4) 0.6579(4) 0.58734(8) 0.0360(11) Uani d . . . 1.0 . .
H H12 0.481178 0.627317 0.576552 0.043 Uiso calc U . R 1.0 . .
C C13 0.5506(5) 0.7502(5) 0.59944(9) 0.0494(14) Uani d . . . 1.0 . .
H H13 0.5013 0.78256 0.596914 0.059 Uiso calc U . R 1.0 . .
C C14 0.6343(5) 0.7954(5) 0.61528(10) 0.0552(15) Uani d . . . 1.0 . .
H H14 0.643861 0.860133 0.62352 0.066 Uiso calc U . R 1.0 . .
C C15 0.7034(5) 0.7460(5) 0.61901(9) 0.0495(14) Uani d . . . 1.0 . .
H H15 0.75924 0.776069 0.630174 0.059 Uiso calc U . R 1.0 . .
C C16 0.6938(4) 0.6523(4) 0.60677(8) 0.0358(11) Uani d . . . 1.0 . .
C C17 0.6102(4) 0.6075(4) 0.59039(7) 0.0300(10) Uani d . . . 1.0 . .
C C18 0.9292(6) 0.4921(6) 0.64085(10) 0.0647(18) Uani d . . . 1.0 . .
C C19 1.0531(7) 0.5407(6) 0.64844(13) 0.091(3) Uani d . . . 1.0 . .
H H19A 1.084003 0.621844 0.653235 0.137 Uiso calc U . R 1.0 . .
H H19B 1.101868 0.539217 0.636854 0.137 Uiso calc U . R 1.0 . .
H H19C 1.054358 0.49271 0.660192 0.137 Uiso calc U . R 1.0 . .
C C20 0.666667 0.333333 0.7018(3) 0.110(5) Uani d T P S 1.0 . .
Cl Cl1 0.666667 0.333333 0.47177(3) 0.0379(5) Uani d T P S 1.0 . .
O O7 0.7698(3) 0.4348(4) 0.47932(6) 0.0624(11) Uani d . . . 1.0 . .
O O8 0.666667 0.333333 0.44939(9) 0.0450(15) Uani d T P S 1.0 . .
Cl Cl2 1.0 1.0 0.51709(6) 0.0340(10) Uani d T P S 0.533(5) A 1
O O9 1.0 1.0 0.5396(2) 0.047(3) Uani d TU P S 0.533(5) A 1
O O10 0.8907(5) 0.9869(6) 0.50955(10) 0.0442(18) Uani d . P . 0.533(5) A 1
Cl Cl2' 1.0 1.0 0.57415(9) 0.0491(15) Uani d T P S 0.467(5) A 2
O O9' 1.0 1.0 0.5512(3) 0.061(4) Uani d TU P S 0.467(5) A 2
O O10' 1.0073(7) 1.1055(7) 0.58204(16) 0.061(3) Uani d . P . 0.467(5) A 2
C C22 0.833333 0.166667 0.666667 0.129(4) Uiso d . P DS 1.0 . .
O O11 0.8094(17) 0.0845(14) 0.6488(2) 0.129(4) Uiso d . P D 0.375(9) . .
O O11' 0.796(5) 0.232(4) 0.6543(8) 0.129(4) Uiso d . P D 0.125(9) . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O2 . 1.874(3) ?
Fe1 O4 . 1.950(3) ?
Fe1 O3 . 2.005(2) ?
Fe1 O1 . 2.098(3) ?
Fe1 O1 3_665 2.107(3) ?
Fe1 N1 3_665 2.156(4) ?
Mn1 N2 3_665 2.195(3) ?
Mn1 N2 2_655 2.195(3) ?
Mn1 N2 . 2.195(3) ?
Mn1 O1 3_665 2.225(3) ?
Mn1 O1 2_655 2.225(3) ?
Mn1 O1 . 2.225(3) ?
Mn2 O5 . 2.066(6) ?
Mn2 O5 3_665 2.066(6) ?
Mn2 O5 2_655 2.066(6) ?
Mn2 O3 . 2.142(5) ?
Mn2 O6 3_665 2.226(10) ?
Mn2 O6 2_655 2.226(10) ?
Mn2 O6 . 2.226(10) ?
O1 C6 . 1.433(5) ?
O2 C16 . 1.350(6) ?
O4 C18 . 1.247(7) ?
O6 O6 2_655 1.18(2) ?
O6 O6 3_665 1.18(2) ?
O6 C20 . 1.307(16) ?
O5 C18 . 1.239(8) ?
N1 C1 . 1.345(6) ?
N1 C5 . 1.346(6) ?
N2 C11 . 1.335(5) ?
N2 C7 . 1.346(5) ?
C1 C2 . 1.387(7) ?
C1 H1 . 0.95 ?
C2 C3 . 1.364(8) ?
C2 H2 . 0.95 ?
C3 C4 . 1.381(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.381(6) ?
C4 H4 . 0.95 ?
C5 C6 . 1.546(6) ?
C6 C17 . 1.524(6) ?
C6 C7 . 1.536(6) ?
C7 C8 . 1.384(6) ?
C8 C9 . 1.377(7) ?
C8 H8 . 0.95 ?
C9 C10 . 1.371(7) ?
C9 H9 . 0.95 ?
C10 C11 . 1.385(6) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 C13 . 1.377(7) ?
C12 C17 . 1.401(6) ?
C12 H12 . 0.95 ?
C13 C14 . 1.382(8) ?
C13 H13 . 0.95 ?
C14 C15 . 1.375(8) ?
C14 H14 . 0.95 ?
C15 C16 . 1.405(7) ?
C15 H15 . 0.95 ?
C16 C17 . 1.407(7) ?
C18 C19 . 1.499(9) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
Cl1 O8 . 1.416(6) ?
Cl1 O7 . 1.427(4) ?
Cl1 O7 3_665 1.427(4) ?
Cl1 O7 2_655 1.427(4) ?
Cl2 O9 . 1.422(13) ?
Cl2 O10 3_675 1.439(6) ?
Cl2 O10 2_765 1.439(6) ?
Cl2 O10 . 1.439(6) ?
Cl2 Cl2 10_776 2.162(7) ?
O10 O10 11_566 1.818(11) ?
O10 O10 12_656 1.818(10) ?
Cl2' O10' . 1.430(8) ?
Cl2' O10' 2_765 1.430(8) ?
Cl2' O10' 3_675 1.430(8) ?
Cl2' O9' . 1.453(18) ?
C22 O11' 13_656 1.419(10) ?
C22 O11' . 1.419(10) ?
C22 O11 . 1.483(9) ?
C22 O11 13_656 1.483(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Fe1 O4 . . 95.27(14) ?
O2 Fe1 O3 . . 112.60(12) ?
O4 Fe1 O3 . . 97.22(15) ?
O2 Fe1 O1 . . 85.42(12) ?
O4 Fe1 O1 . . 175.81(13) ?
O3 Fe1 O1 . . 78.72(12) ?
O2 Fe1 O1 . 3_665 161.13(12) ?
O4 Fe1 O1 . 3_665 98.45(12) ?
O3 Fe1 O1 . 3_665 78.49(12) ?
O1 Fe1 O1 . 3_665 81.84(14) ?
O2 Fe1 N1 . 3_665 94.41(14) ?
O4 Fe1 N1 . 3_665 88.10(15) ?
O3 Fe1 N1 . 3_665 151.71(14) ?
O1 Fe1 N1 . 3_665 95.98(12) ?
O1 Fe1 N1 3_665 3_665 73.24(12) ?
N2 Mn1 N2 3_665 2_655 101.25(11) ?
N2 Mn1 N2 3_665 . 101.24(11) ?
N2 Mn1 N2 2_655 . 101.24(11) ?
N2 Mn1 O1 3_665 3_665 74.28(11) ?
N2 Mn1 O1 2_655 3_665 145.73(11) ?
N2 Mn1 O1 . 3_665 113.00(11) ?
N2 Mn1 O1 3_665 2_655 112.99(11) ?
N2 Mn1 O1 2_655 2_655 74.28(11) ?
N2 Mn1 O1 . 2_655 145.73(11) ?
O1 Mn1 O1 3_665 2_655 76.49(11) ?
N2 Mn1 O1 3_665 . 145.73(11) ?
N2 Mn1 O1 2_655 . 113.00(11) ?
N2 Mn1 O1 . . 74.28(11) ?
O1 Mn1 O1 3_665 . 76.48(11) ?
O1 Mn1 O1 2_655 . 76.49(11) ?
O5 Mn2 O5 . 3_665 119.73(3) ?
O5 Mn2 O5 . 2_655 119.73(3) ?
O5 Mn2 O5 3_665 2_655 119.72(3) ?
O5 Mn2 O3 . . 93.02(15) ?
O5 Mn2 O3 3_665 . 93.02(15) ?
O5 Mn2 O3 2_655 . 93.02(15) ?
O5 Mn2 O6 . 3_665 69.1(3) ?
O5 Mn2 O6 3_665 3_665 95.3(4) ?
O5 Mn2 O6 2_655 3_665 96.5(4) ?
O3 Mn2 O6 . 3_665 162.1(3) ?
O5 Mn2 O6 . 2_655 96.6(4) ?
O5 Mn2 O6 3_665 2_655 69.1(4) ?
O5 Mn2 O6 2_655 2_655 95.3(4) ?
O3 Mn2 O6 . 2_655 162.1(3) ?
O6 Mn2 O6 3_665 2_655 30.8(5) ?
O5 Mn2 O6 . . 95.3(5) ?
O5 Mn2 O6 3_665 . 96.5(5) ?
O5 Mn2 O6 2_655 . 69.1(3) ?
O3 Mn2 O6 . . 162.1(3) ?
O6 Mn2 O6 3_665 . 30.8(5) ?
O6 Mn2 O6 2_655 . 30.8(5) ?
C6 O1 Fe1 . . 127.6(2) ?
C6 O1 Fe1 . 2_655 116.4(2) ?
Fe1 O1 Fe1 . 2_655 97.00(11) ?
C6 O1 Mn1 . . 111.4(2) ?
Fe1 O1 Mn1 . . 100.09(11) ?
Fe1 O1 Mn1 2_655 . 99.80(11) ?
C16 O2 Fe1 . . 135.6(3) ?
Fe1 O3 Fe1 . 3_665 103.49(15) ?
Fe1 O3 Fe1 . 2_655 103.49(15) ?
Fe1 O3 Fe1 3_665 2_655 103.49(15) ?
Fe1 O3 Mn2 . . 114.94(12) ?
Fe1 O3 Mn2 3_665 . 114.94(12) ?
Fe1 O3 Mn2 2_655 . 114.94(12) ?
C18 O4 Fe1 . . 138.4(4) ?
O6 O6 O6 2_655 3_665 59.998(15) ?
O6 O6 C20 2_655 . 63.1(5) ?
O6 O6 C20 3_665 . 63.1(5) ?
O6 O6 Mn2 2_655 . 74.6(3) ?
O6 O6 Mn2 3_665 . 74.6(3) ?
C20 O6 Mn2 . . 130.6(9) ?
C18 O5 Mn2 . . 135.1(4) ?
C1 N1 C5 . . 118.6(4) ?
C1 N1 Fe1 . 2_655 123.4(3) ?
C5 N1 Fe1 . 2_655 117.9(3) ?
C11 N2 C7 . . 119.2(4) ?
C11 N2 Mn1 . . 123.6(3) ?
C7 N2 Mn1 . . 116.6(3) ?
N1 C1 C2 . . 122.1(5) ?
N1 C1 H1 . . 118.9 ?
C2 C1 H1 . . 118.9 ?
C3 C2 C1 . . 118.7(5) ?
C3 C2 H2 . . 120.6 ?
C1 C2 H2 . . 120.6 ?
C2 C3 C4 . . 119.9(5) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C3 C4 C5 . . 118.8(5) ?
C3 C4 H4 . . 120.6 ?
C5 C4 H4 . . 120.6 ?
N1 C5 C4 . . 121.9(4) ?
N1 C5 C6 . . 114.2(3) ?
C4 C5 C6 . . 123.9(4) ?
O1 C6 C17 . . 112.9(3) ?
O1 C6 C7 . . 107.8(3) ?
C17 C6 C7 . . 111.8(3) ?
O1 C6 C5 . . 104.6(3) ?
C17 C6 C5 . . 111.9(3) ?
C7 C6 C5 . . 107.4(3) ?
N2 C7 C8 . . 121.2(4) ?
N2 C7 C6 . . 115.1(3) ?
C8 C7 C6 . . 123.5(4) ?
C9 C8 C7 . . 119.1(5) ?
C9 C8 H8 . . 120.5 ?
C7 C8 H8 . . 120.5 ?
C10 C9 C8 . . 119.8(5) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 C11 . . 118.4(4) ?
C9 C10 H10 . . 120.8 ?
C11 C10 H10 . . 120.8 ?
N2 C11 C10 . . 122.3(4) ?
N2 C11 H11 . . 118.8 ?
C10 C11 H11 . . 118.8 ?
C13 C12 C17 . . 122.3(5) ?
C13 C12 H12 . . 118.8 ?
C17 C12 H12 . . 118.8 ?
C12 C13 C14 . . 119.7(5) ?
C12 C13 H13 . . 120.2 ?
C14 C13 H13 . . 120.2 ?
C15 C14 C13 . . 119.4(5) ?
C15 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
C14 C15 C16 . . 121.8(5) ?
C14 C15 H15 . . 119.1 ?
C16 C15 H15 . . 119.1 ?
O2 C16 C15 . . 116.3(4) ?
O2 C16 C17 . . 124.9(4) ?
C15 C16 C17 . . 118.9(4) ?
C12 C17 C16 . . 117.9(4) ?
C12 C17 C6 . . 119.5(4) ?
C16 C17 C6 . . 122.4(4) ?
O5 C18 O4 . . 124.2(6) ?
O5 C18 C19 . . 118.3(6) ?
O4 C18 C19 . . 117.5(7) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O6 C20 O6 . 2_655 53.8(10) ?
O6 C20 O6 . 3_665 53.8(10) ?
O6 C20 O6 2_655 3_665 53.8(11) ?
O8 Cl1 O7 . . 109.56(19) ?
O8 Cl1 O7 . 3_665 109.57(19) ?
O7 Cl1 O7 . 3_665 109.38(19) ?
O8 Cl1 O7 . 2_655 109.57(19) ?
O7 Cl1 O7 . 2_655 109.38(19) ?
O7 Cl1 O7 3_665 2_655 109.38(19) ?
O9 Cl2 O10 . 3_675 109.4(3) ?
O9 Cl2 O10 . 2_765 109.4(3) ?
O10 Cl2 O10 3_675 2_765 109.6(3) ?
O9 Cl2 O10 . . 109.4(3) ?
O10 Cl2 O10 3_675 . 109.6(3) ?
O10 Cl2 O10 2_765 . 109.6(3) ?
O9 Cl2 Cl2 . 10_776 180.0 ?
O10 Cl2 Cl2 3_675 10_776 70.6(3) ?
O10 Cl2 Cl2 2_765 10_776 70.6(3) ?
O10 Cl2 Cl2 . 10_776 70.6(3) ?
Cl2 O10 O10 . 11_566 82.42(17) ?
Cl2 O10 O10 . 12_656 82.41(17) ?
O10 O10 O10 11_566 12_656 80.6(5) ?
O10' Cl2' O10' . 2_765 108.5(5) ?
O10' Cl2' O9' . . 110.4(5) ?
O10' Cl2' O9' 2_765 . 110.4(5) ?
O10' Cl2' O9' 3_675 . 110.4(5) ?
O11' C22 O11' 13_656 . 180.(3) ?
O11' C22 O11 13_656 . 89.(2) ?
O11' C22 O11 . . 91.(2) ?
O11' C22 O11 13_656 13_656 91.(2) ?
O11' C22 O11 . 13_656 89.(2) ?
O11 C22 O11 . 13_656 180.0(19) ?



####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2033751'
loop_
_audit_author_name
_audit_author_address
'Gang Wu'
;Jilin University
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H48 Cl2 Fe3 N6 Ni2 O22'
_chemical_formula_weight         1524.88

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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                   14.1061(10)
_cell_length_b                   14.4531(9)
_cell_length_c                   17.9914(12)
_cell_angle_alpha                79.977(2)
_cell_angle_beta                 68.320(2)
_cell_angle_gamma                72.495(2)
_cell_volume                     3242.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9059
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      31.05

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.387
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45714
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.221
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measured_fraction_theta_full 0.895
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_Laue_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_point_group_measured_fraction_full 0.895
_reflns_number_total             12537
_reflns_number_gt                10161
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1202P)²+26.3423P] 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         12537
_refine_ls_number_parameters     804
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0969
_refine_ls_wR_factor_ref         0.2709
_refine_ls_wR_factor_gt          0.2467
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.051
_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
Ni1 Ni 0.15061(7) 0.75222(6) 0.73878(5) 0.0334(2) Uani 1 1 d . . . . .
Ni2 Ni 0.34448(7) 0.82632(6) 0.71739(5) 0.0353(2) Uani 1 1 d . . . . .
Fe1 Fe 0.38041(8) 0.62344(7) 0.65578(6) 0.0348(2) Uani 1 1 d . . . . .
Fe2 Fe 0.31218(8) 0.64537(7) 0.84584(6) 0.0395(3) Uani 1 1 d . . . . .
Fe3 Fe 0.54815(9) 0.63627(8) 0.74841(8) 0.0499(3) Uani 1 1 d . . . . .
O1 O 0.2940(3) 0.7675(3) 0.6496(3) 0.0326(9) Uani 1 1 d . . . . .
O2 O 0.4603(4) 0.6483(4) 0.5503(3) 0.0467(12) Uani 1 1 d . . . . .
O3 O 0.2524(4) 0.6145(3) 0.7563(3) 0.0360(10) Uani 1 1 d . . . . .
O4 O 0.2532(5) 0.5417(4) 0.9036(3) 0.0512(13) Uani 1 1 d . . . . .
O5 O 0.2187(4) 0.7784(3) 0.8116(3) 0.0353(10) Uani 1 1 d . . . . .
O6 O 0.2728(5) 0.7093(4) 0.9447(3) 0.0481(12) Uani 1 1 d . . . . .
O7 O 0.4679(4) 0.4893(4) 0.6686(3) 0.0479(12) Uani 1 1 d . . . . .
O8 O 0.5997(5) 0.5100(4) 0.6976(4) 0.0571(14) Uani 1 1 d . . . . .
O9 O 0.4857(4) 0.8476(4) 0.6425(4) 0.0521(14) Uani 1 1 d . . . . .
O10 O 0.6141(5) 0.7133(5) 0.6507(5) 0.078(2) Uani 1 1 d . . . . .
O11 O 0.4569(5) 0.5846(5) 0.8506(4) 0.0600(15) Uani 1 1 d . . . . .
O12 O 0.4140(4) 0.6788(3) 0.7354(3) 0.0369(10) Uani 1 1 d . . . . .
O13 O 0.5447(7) 0.7465(5) 0.8102(6) 0.092(3) Uani 1 1 d . . . . .
O14 O 0.6933(6) 0.5716(5) 0.7673(6) 0.088(3) Uani 1 1 d . U . . .
N1 N 0.1224(5) 0.7615(4) 0.6312(4) 0.0411(13) Uani 1 1 d . . . . .
N2 N 0.2641(4) 0.9496(4) 0.6616(4) 0.0396(13) Uani 1 1 d . . . . .
N3 N 0.0450(5) 0.6748(4) 0.8117(4) 0.0400(13) Uani 1 1 d . . . . .
N4 N 0.2857(5) 0.5533(4) 0.6227(4) 0.0389(13) Uani 1 1 d . . . . .
N5 N 0.0576(4) 0.8901(4) 0.7740(3) 0.0361(12) Uani 1 1 d . . . . .
N6 N 0.3236(5) 0.9005(4) 0.8119(4) 0.0394(13) Uani 1 1 d . . . . .
C1 C 0.2763(5) 0.8243(5) 0.5813(4) 0.0360(14) Uani 1 1 d . . . . .
C2 C 0.1916(6) 0.7943(5) 0.5653(5) 0.0422(16) Uani 1 1 d . . . . .
C3 C 0.1837(8) 0.8001(7) 0.4907(5) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.232764 0.822699 0.446000 0.067 Uiso 1 1 calc R U . . .
C4 C 0.1031(9) 0.7725(8) 0.4819(6) 0.069(3) Uani 1 1 d . . . . .
H4 H 0.097541 0.775485 0.431615 0.082 Uiso 1 1 calc R U . . .
C5 C 0.0324(9) 0.7411(8) 0.5482(7) 0.072(3) Uani 1 1 d . . . . .
H5 H -0.024007 0.723778 0.544396 0.087 Uiso 1 1 calc R U . . .
C6 C 0.0451(7) 0.7350(6) 0.6217(5) 0.0519(19) Uani 1 1 d . . . . .
H6 H -0.002623 0.711237 0.666669 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2343(6) 0.9303(5) 0.6046(4) 0.0411(16) Uani 1 1 d . . . . .
C8 C 0.1700(6) 1.0035(5) 0.5707(5) 0.0494(18) Uani 1 1 d . . . . .
H8 H 0.147904 0.989013 0.532327 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1388(6) 1.0958(6) 0.5927(5) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.096487 1.144766 0.569131 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1703(7) 1.1162(6) 0.6496(6) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.149582 1.179049 0.665834 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2339(6) 1.0411(5) 0.6829(5) 0.0476(18) Uani 1 1 d . . . . .
H11 H 0.256401 1.054851 0.721288 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3820(6) 0.8136(5) 0.5097(4) 0.0429(16) Uani 1 1 d . . . . .
C13 C 0.4654(6) 0.7295(5) 0.4991(4) 0.0425(16) Uani 1 1 d . . . . .
C14 C 0.5582(7) 0.7251(6) 0.4336(5) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.612070 0.667805 0.426123 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5711(8) 0.8039(7) 0.3801(6) 0.071(3) Uani 1 1 d . . . . .
H15 H 0.635147 0.801200 0.338576 0.086 Uiso 1 1 calc R U . . .
C16 C 0.4904(9) 0.8867(8) 0.3872(6) 0.084(4) Uani 1 1 d . . . . .
H16 H 0.498052 0.939048 0.349298 0.101 Uiso 1 1 calc R U . . .
C17 C 0.3960(8) 0.8920(7) 0.4524(5) 0.064(2) Uani 1 1 d . . . . .
H17 H 0.341531 0.948663 0.457619 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2017(6) 0.5392(4) 0.7668(4) 0.0366(14) Uani 1 1 d . . . . .
C19 C 0.0874(6) 0.5768(5) 0.8197(4) 0.0389(15) Uani 1 1 d . . . . .
C20 C 0.0283(7) 0.5184(6) 0.8745(5) 0.0492(18) Uani 1 1 d . . . . .
H20 H 0.057800 0.451852 0.880466 0.059 Uiso 1 1 calc R U . . .
C21 C -0.0756(7) 0.5594(6) 0.9208(5) 0.061(2) Uani 1 1 d . . . . .
H21 H -0.115897 0.520865 0.958269 0.073 Uiso 1 1 calc R U . . .
C22 C -0.1185(7) 0.6592(7) 0.9100(6) 0.059(2) Uani 1 1 d . . . . .
H22 H -0.188136 0.688061 0.939393 0.070 Uiso 1 1 calc R U . . .
C23 C -0.0563(6) 0.7137(6) 0.8555(5) 0.0481(18) Uani 1 1 d . . . . .
H23 H -0.084848 0.780189 0.848255 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2064(6) 0.5261(5) 0.6809(4) 0.0392(15) Uani 1 1 d . . . . .
C25 C 0.1408(7) 0.4830(6) 0.6669(5) 0.0530(19) Uani 1 1 d . . . . .
H25 H 0.088976 0.460431 0.709081 0.064 Uiso 1 1 calc R U . . .
C26 C 0.1544(9) 0.4740(7) 0.5870(6) 0.065(2) Uani 1 1 d . . . . .
H26 H 0.108041 0.449537 0.575157 0.078 Uiso 1 1 calc R U . . .
C27 C 0.2364(9) 0.5015(7) 0.5264(6) 0.063(2) Uani 1 1 d . . . . .
H27 H 0.248220 0.493278 0.473260 0.076 Uiso 1 1 calc R U . . .
C28 C 0.3009(7) 0.5413(6) 0.5451(4) 0.0484(18) Uani 1 1 d . . . . .
H28 H 0.356262 0.560583 0.504043 0.058 Uiso 1 1 calc R U . . .
C29 C 0.2563(6) 0.4462(5) 0.8059(4) 0.0407(15) Uani 1 1 d . . . . .
C30 C 0.2790(6) 0.4556(5) 0.8738(4) 0.0432(16) Uani 1 1 d . . . . .
C31 C 0.3278(8) 0.3715(6) 0.9119(5) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.345763 0.376815 0.955517 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3491(9) 0.2817(7) 0.8851(6) 0.069(3) Uani 1 1 d . . . . .
H32 H 0.378863 0.226482 0.912238 0.083 Uiso 1 1 calc R U . . .
C33 C 0.3270(8) 0.2718(6) 0.8180(6) 0.064(2) Uani 1 1 d . . . . .
H33 H 0.342767 0.210913 0.799501 0.077 Uiso 1 1 calc R U . . .
C34 C 0.2809(8) 0.3552(6) 0.7796(5) 0.055(2) Uani 1 1 d . . . . .
H34 H 0.266080 0.349465 0.734586 0.066 Uiso 1 1 calc R U . . .
C35 C 0.1574(5) 0.8525(5) 0.8662(4) 0.0356(14) Uani 1 1 d . . . . .
C36 C 0.0763(5) 0.9237(5) 0.8313(4) 0.0394(15) Uani 1 1 d . . . . .
C37 C 0.0242(6) 1.0165(6) 0.8567(5) 0.0485(17) Uani 1 1 d . . . . .
H37 H 0.040579 1.039772 0.894231 0.058 Uiso 1 1 calc R U . . .
C38 C -0.0521(7) 1.0740(6) 0.8258(6) 0.0534(19) Uani 1 1 d . . . . .
H38 H -0.089125 1.135836 0.843209 0.064 Uiso 1 1 calc R U . . .
C39 C -0.0726(6) 1.0381(6) 0.7688(6) 0.0519(19) Uani 1 1 d . . . . .
H39 H -0.123584 1.075239 0.746878 0.062 Uiso 1 1 calc R U . . .
C40 C -0.0164(6) 0.9469(5) 0.7452(5) 0.0447(16) Uani 1 1 d . . . . .
H40 H -0.030651 0.923107 0.706748 0.054 Uiso 1 1 calc R U . . .
C41 C 0.2336(6) 0.9050(5) 0.8736(4) 0.0373(14) Uani 1 1 d . . . . .
C42 C 0.2093(7) 0.9551(6) 0.9408(5) 0.0508(18) Uani 1 1 d . . . . .
H42 H 0.146773 0.956872 0.983693 0.061 Uiso 1 1 calc R U . . .
C43 C 0.2820(8) 1.0023(7) 0.9416(6) 0.060(2) Uani 1 1 d . . . . .
H43 H 0.268972 1.035041 0.985869 0.072 Uiso 1 1 calc R U . . .
C44 C 0.3736(7) 1.0001(6) 0.8761(6) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.421583 1.032975 0.875055 0.071 Uiso 1 1 calc R U . . .
C45 C 0.3918(7) 0.9486(6) 0.8130(5) 0.0506(19) Uani 1 1 d . . . . .
H45 H 0.453459 0.946544 0.769126 0.061 Uiso 1 1 calc R U . . .
C46 C 0.1014(6) 0.8069(5) 0.9483(4) 0.0424(16) Uani 1 1 d . . . . .
C47 C 0.1675(7) 0.7353(6) 0.9844(4) 0.0474(18) Uani 1 1 d . . . . .
C48 C 0.1233(9) 0.6942(6) 1.0600(5) 0.059(2) Uani 1 1 d . . . . .
H48 H 0.166675 0.649955 1.085532 0.070 Uiso 1 1 calc R U . . .
C49 C 0.0161(9) 0.7180(7) 1.0978(5) 0.067(3) Uani 1 1 d . . . . .
H49 H -0.012184 0.689744 1.148757 0.080 Uiso 1 1 calc R U . . .
C50 C -0.0515(8) 0.7839(7) 1.0611(5) 0.060(2) Uani 1 1 d . . . . .
H50 H -0.124365 0.797544 1.086205 0.072 Uiso 1 1 calc R U . . .
C51 C -0.0073(7) 0.8287(6) 0.9860(5) 0.0478(17) Uani 1 1 d . . . . .
H51 H -0.051051 0.873568 0.961019 0.057 Uiso 1 1 calc R U . . .
C52 C 0.5527(6) 0.4580(6) 0.6836(5) 0.0471(17) Uani 1 1 d . . . . .
C53 C 0.6004(8) 0.3499(6) 0.6832(7) 0.071(3) Uani 1 1 d . . . . .
H53A H 0.565285 0.320979 0.660484 0.106 Uiso 1 1 calc R U . . .
H53B H 0.592234 0.322797 0.737220 0.106 Uiso 1 1 calc R U . . .
H53C H 0.674132 0.336876 0.651827 0.106 Uiso 1 1 calc R U . . .
C54 C 0.5775(6) 0.7969(6) 0.6191(6) 0.057(2) Uani 1 1 d . . . . .
C55 C 0.6529(8) 0.8331(8) 0.5465(8) 0.088(4) Uani 1 1 d . . . . .
H55A H 0.615205 0.888153 0.521147 0.131 Uiso 1 1 calc R U . . .
H55B H 0.689566 0.782565 0.509976 0.131 Uiso 1 1 calc R U . . .
H55C H 0.702877 0.852161 0.561131 0.131 Uiso 1 1 calc R U . . .
C56 C 0.4854(11) 0.5307(10) 0.9140(8) 0.092(4) Uani 1 1 d . . . . .
H56A H 0.441233 0.561377 0.962835 0.139 Uiso 1 1 calc R U . . .
H56B H 0.557873 0.527015 0.905122 0.139 Uiso 1 1 calc R U . . .
H56C H 0.477043 0.466333 0.918078 0.139 Uiso 1 1 calc R U . . .
C57 C 0.759(2) 0.608(2) 0.7914(18) 0.209(11) Uani 1 1 d . U . . .
H57A H 0.798846 0.643132 0.746582 0.313 Uiso 1 1 calc R U . . .
H57B H 0.805567 0.555242 0.810872 0.313 Uiso 1 1 calc R U . . .
H57C H 0.715538 0.651248 0.833362 0.313 Uiso 1 1 calc R U . . .
Cl1_1 Cl -0.2702(4) 0.9305(4) 0.7218(3) 0.1372(16) Uiso 1 1 d D U . . .
O1_1 O -0.3495(10) 0.8963(11) 0.7065(9) 0.165(5) Uiso 1 1 d D U . . .
O2_1 O -0.2166(12) 0.8589(11) 0.7704(9) 0.193(6) Uiso 1 1 d D U . . .
O3_1 O -0.3321(17) 1.0132(13) 0.7768(12) 0.316(13) Uiso 1 1 d D U . . .
O4_1 O -0.1988(12) 0.9673(14) 0.6485(8) 0.221(8) Uiso 1 1 d D U . . .
Cl1_2 Cl 0.0822(5) 0.6480(4) 0.3210(4) 0.0557(16) Uiso 0.467(13) 1 d D U P A 1
O1_2 O 0.0627(14) 0.6069(12) 0.2601(9) 0.091(6) Uiso 0.467(13) 1 d D U P A 1
O2_2 O 0.1343(17) 0.7281(13) 0.2807(13) 0.112(8) Uiso 0.467(13) 1 d D U P A 1
O3_2 O 0.1657(13) 0.5744(11) 0.3467(11) 0.093(6) Uiso 0.467(13) 1 d D U P A 1
O4_2 O -0.0102(11) 0.6782(14) 0.3907(9) 0.109(7) Uiso 0.467(13) 1 d D U P A 1
Cl1_3 Cl 0.1067(5) 0.6496(4) 0.2968(4) 0.0585(14) Uiso 0.533(13) 1 d D U P A 2
O1_3 O 0.0030(10) 0.6635(13) 0.2890(10) 0.097(5) Uiso 0.533(13) 1 d D U P A 2
O2_3 O 0.1972(13) 0.6118(17) 0.2275(10) 0.161(10) Uiso 0.533(13) 1 d D U P A 2
O3_3 O 0.1097(16) 0.5880(13) 0.3713(9) 0.115(7) Uiso 0.533(13) 1 d D U P A 2
O4_3 O 0.1085(17) 0.7481(9) 0.3103(13) 0.115(8) Uiso 0.533(13) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O5 2.026(4) . ?
Ni1 N3 2.059(5) . ?
Ni1 N5 2.085(6) . ?
Ni1 N1 2.090(6) . ?
Ni1 O1 2.112(4) . ?
Ni1 O3 2.126(5) . ?
Ni2 O1 2.021(5) . ?
Ni2 O9 2.030(5) . ?
Ni2 N6 2.051(6) . ?
Ni2 O12 2.085(4) . ?
Ni2 N2 2.114(5) . ?
Ni2 O5 2.147(4) . ?
Fe1 O2 1.851(5) . ?
Fe1 O7 1.988(5) . ?
Fe1 O12 2.012(5) . ?
Fe1 O3 2.048(5) . ?
Fe1 O1 2.080(4) . ?
Fe1 N4 2.187(6) . ?
Fe2 O4 1.894(5) . ?
Fe2 O6 1.965(6) . ?
Fe2 O11 1.993(6) . ?
Fe2 O12 2.054(5) . ?
Fe2 O5 2.116(5) . ?
Fe2 O3 2.232(5) . ?
Fe3 O12 1.895(5) . ?
Fe3 O10 1.982(7) . ?
Fe3 O11 1.986(6) . ?
Fe3 O8 1.996(6) . ?
Fe3 O13 2.076(7) . ?
Fe3 O14 2.106(6) . ?
O1 C1 1.413(7) . ?
O2 C13 1.362(8) . ?
O3 C18 1.425(7) . ?
O4 C30 1.336(9) . ?
O5 C35 1.429(9) . ?
O6 C47 1.354(10) . ?
O7 C52 1.257(9) . ?
O8 C52 1.248(9) . ?
O9 C54 1.234(10) . ?
O10 C54 1.286(10) . ?
O11 C56 1.383(11) . ?
O14 C57 1.41(2) . ?
N1 C6 1.334(10) . ?
N1 C2 1.346(9) . ?
N2 C11 1.339(10) . ?
N2 C7 1.340(10) . ?
N3 C23 1.348(10) . ?
N3 C19 1.367(9) . ?
N4 C24 1.325(9) . ?
N4 C28 1.365(9) . ?
N5 C40 1.330(9) . ?
N5 C36 1.348(9) . ?
N6 C41 1.335(9) . ?
N6 C45 1.353(9) . ?
C1 C2 1.521(9) . ?
C1 C7 1.538(10) . ?
C1 C12 1.555(10) . ?
C2 C3 1.373(11) . ?
C3 C4 1.380(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.352(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.386(10) . ?
C8 C9 1.354(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.361(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.399(11) . ?
C12 C17 1.400(9) . ?
C13 C14 1.394(11) . ?
C14 C15 1.368(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(13) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.522(10) . ?
C18 C29 1.531(9) . ?
C18 C24 1.566(9) . ?
C19 C20 1.381(9) . ?
C20 C21 1.394(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.371(10) . ?
C25 C26 1.403(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(12) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.375(11) . ?
C29 C30 1.410(11) . ?
C30 C31 1.406(11) . ?
C31 C32 1.373(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C46 1.533(9) . ?
C35 C36 1.535(9) . ?
C35 C41 1.543(9) . ?
C36 C37 1.386(11) . ?
C37 C38 1.379(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.366(11) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.397(11) . ?
C42 C43 1.396(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.369(13) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C51 1.388(11) . ?
C46 C47 1.413(11) . ?
C47 C48 1.381(11) . ?
C48 C49 1.369(15) . ?
C48 H48 0.9300 . ?
C49 C50 1.396(15) . ?
C49 H49 0.9300 . ?
C50 C51 1.398(11) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.504(11) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.477(12) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
Cl1_1 O2_1 1.454(9) . ?
Cl1_1 O4_1 1.461(10) . ?
Cl1_1 O1_1 1.476(9) . ?
Cl1_1 O3_1 1.522(10) . ?
Cl1_2 O4_2 1.450(10) . ?
Cl1_2 O1_2 1.475(10) . ?
Cl1_2 O3_2 1.486(10) . ?
Cl1_2 O2_2 1.494(10) . ?
Cl1_3 O2_3 1.457(10) . ?
Cl1_3 O1_3 1.471(9) . ?
Cl1_3 O3_3 1.481(10) . ?
Cl1_3 O4_3 1.495(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ni1 N3 104.6(2) . . ?
O5 Ni1 N5 78.6(2) . . ?
N3 Ni1 N5 97.4(2) . . ?
O5 Ni1 N1 155.41(19) . . ?
N3 Ni1 N1 99.9(2) . . ?
N5 Ni1 N1 97.2(2) . . ?
O5 Ni1 O1 82.33(18) . . ?
N3 Ni1 O1 154.3(2) . . ?
N5 Ni1 O1 108.35(19) . . ?
N1 Ni1 O1 76.0(2) . . ?
O5 Ni1 O3 76.53(18) . . ?
N3 Ni1 O3 77.9(2) . . ?
N5 Ni1 O3 152.5(2) . . ?
N1 Ni1 O3 110.4(2) . . ?
O1 Ni1 O3 79.78(16) . . ?
O1 Ni2 O9 104.4(2) . . ?
O1 Ni2 N6 154.0(2) . . ?
O9 Ni2 N6 99.6(2) . . ?
O1 Ni2 O12 79.04(18) . . ?
O9 Ni2 O12 90.8(2) . . ?
N6 Ni2 O12 110.6(2) . . ?
O1 Ni2 N2 76.9(2) . . ?
O9 Ni2 N2 90.6(2) . . ?
N6 Ni2 N2 93.3(2) . . ?
O12 Ni2 N2 155.5(2) . . ?
O1 Ni2 O5 81.58(17) . . ?
O9 Ni2 O5 165.9(2) . . ?
N6 Ni2 O5 77.3(2) . . ?
O12 Ni2 O5 77.69(18) . . ?
N2 Ni2 O5 103.3(2) . . ?
O2 Fe1 O7 96.0(2) . . ?
O2 Fe1 O12 113.5(2) . . ?
O7 Fe1 O12 95.4(2) . . ?
O2 Fe1 O3 160.7(2) . . ?
O7 Fe1 O3 97.1(2) . . ?
O12 Fe1 O3 79.34(19) . . ?
O2 Fe1 O1 85.9(2) . . ?
O7 Fe1 O1 174.7(2) . . ?
O12 Fe1 O1 79.38(18) . . ?
O3 Fe1 O1 82.37(17) . . ?
O2 Fe1 N4 93.4(2) . . ?
O7 Fe1 N4 85.3(2) . . ?
O12 Fe1 N4 152.8(2) . . ?
O3 Fe1 N4 73.6(2) . . ?
O1 Fe1 N4 99.5(2) . . ?
O4 Fe2 O6 91.7(2) . . ?
O4 Fe2 O11 96.3(3) . . ?
O6 Fe2 O11 90.2(3) . . ?
O4 Fe2 O12 140.1(2) . . ?
O6 Fe2 O12 126.2(2) . . ?
O11 Fe2 O12 74.2(2) . . ?
O4 Fe2 O5 122.0(2) . . ?
O6 Fe2 O5 83.3(2) . . ?
O11 Fe2 O5 141.2(2) . . ?
O12 Fe2 O5 79.09(18) . . ?
O4 Fe2 O3 80.51(19) . . ?
O6 Fe2 O3 144.9(2) . . ?
O11 Fe2 O3 124.5(2) . . ?
O12 Fe2 O3 74.30(17) . . ?
O5 Fe2 O3 72.51(17) . . ?
O12 Fe3 O10 93.2(2) . . ?
O12 Fe3 O11 77.9(2) . . ?
O10 Fe3 O11 167.8(3) . . ?
O12 Fe3 O8 98.5(2) . . ?
O10 Fe3 O8 96.1(3) . . ?
O11 Fe3 O8 93.6(3) . . ?
O12 Fe3 O13 102.1(3) . . ?
O10 Fe3 O13 85.2(4) . . ?
O11 Fe3 O13 88.4(4) . . ?
O8 Fe3 O13 159.3(3) . . ?
O12 Fe3 O14 172.8(3) . . ?
O10 Fe3 O14 92.3(3) . . ?
O11 Fe3 O14 97.2(3) . . ?
O8 Fe3 O14 76.3(3) . . ?
O13 Fe3 O14 83.0(3) . . ?
C1 O1 Ni2 117.2(4) . . ?
C1 O1 Fe1 127.7(4) . . ?
Ni2 O1 Fe1 100.24(18) . . ?
C1 O1 Ni1 111.3(4) . . ?
Ni2 O1 Ni1 97.2(2) . . ?
Fe1 O1 Ni1 97.70(16) . . ?
C13 O2 Fe1 134.8(5) . . ?
C18 O3 Fe1 119.6(4) . . ?
C18 O3 Ni1 110.2(4) . . ?
Fe1 O3 Ni1 98.25(16) . . ?
C18 O3 Fe2 124.8(4) . . ?
Fe1 O3 Fe2 98.22(18) . . ?
Ni1 O3 Fe2 101.4(2) . . ?
C30 O4 Fe2 122.8(5) . . ?
C35 O5 Ni1 116.9(4) . . ?
C35 O5 Fe2 122.1(4) . . ?
Ni1 O5 Fe2 109.0(2) . . ?
C35 O5 Ni2 110.6(3) . . ?
Ni1 O5 Ni2 95.93(19) . . ?
Fe2 O5 Ni2 97.2(2) . . ?
C47 O6 Fe2 113.9(4) . . ?
C52 O7 Fe1 131.8(5) . . ?
C52 O8 Fe3 132.3(6) . . ?
C54 O9 Ni2 135.8(5) . . ?
C54 O10 Fe3 131.6(6) . . ?
C56 O11 Fe3 128.4(7) . . ?
C56 O11 Fe2 128.2(7) . . ?
Fe3 O11 Fe2 102.8(2) . . ?
Fe3 O12 Fe1 122.1(3) . . ?
Fe3 O12 Fe2 103.9(2) . . ?
Fe1 O12 Fe2 105.5(2) . . ?
Fe3 O12 Ni2 121.1(2) . . ?
Fe1 O12 Ni2 100.36(19) . . ?
Fe2 O12 Ni2 101.2(2) . . ?
C57 O14 Fe3 132.6(12) . . ?
C6 N1 C2 117.5(6) . . ?
C6 N1 Ni1 126.2(5) . . ?
C2 N1 Ni1 116.3(5) . . ?
C11 N2 C7 118.9(6) . . ?
C11 N2 Ni2 125.9(5) . . ?
C7 N2 Ni2 114.9(5) . . ?
C23 N3 C19 119.6(6) . . ?
C23 N3 Ni1 125.5(5) . . ?
C19 N3 Ni1 114.7(5) . . ?
C24 N4 C28 119.0(6) . . ?
C24 N4 Fe1 117.8(5) . . ?
C28 N4 Fe1 123.1(5) . . ?
C40 N5 C36 118.1(7) . . ?
C40 N5 Ni1 126.3(5) . . ?
C36 N5 Ni1 115.6(5) . . ?
C41 N6 C45 119.3(7) . . ?
C41 N6 Ni2 116.6(4) . . ?
C45 N6 Ni2 124.1(6) . . ?
O1 C1 C2 107.7(5) . . ?
O1 C1 C7 105.8(5) . . ?
C2 C1 C7 109.5(6) . . ?
O1 C1 C12 110.1(5) . . ?
C2 C1 C12 114.1(6) . . ?
C7 C1 C12 109.2(5) . . ?
N1 C2 C3 121.7(7) . . ?
N1 C2 C1 114.3(6) . . ?
C3 C2 C1 124.1(7) . . ?
C2 C3 C4 120.0(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.5(9) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 119.0(9) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 123.2(8) . . ?
N1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
N2 C7 C8 120.2(7) . . ?
N2 C7 C1 115.5(6) . . ?
C8 C7 C1 124.4(7) . . ?
C9 C8 C7 120.8(8) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.2(7) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 118.5(8) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N2 C11 C10 122.3(8) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C13 C12 C17 117.4(7) . . ?
C13 C12 C1 123.5(5) . . ?
C17 C12 C1 119.1(7) . . ?
O2 C13 C14 116.9(7) . . ?
O2 C13 C12 122.6(6) . . ?
C14 C13 C12 120.5(6) . . ?
C15 C14 C13 120.9(8) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.4(8) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.4(8) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 121.4(8) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
O3 C18 C19 106.8(5) . . ?
O3 C18 C29 110.8(5) . . ?
C19 C18 C29 110.8(5) . . ?
O3 C18 C24 105.2(5) . . ?
C19 C18 C24 110.0(6) . . ?
C29 C18 C24 112.9(6) . . ?
N3 C19 C20 120.3(7) . . ?
N3 C19 C18 115.9(5) . . ?
C20 C19 C18 123.8(7) . . ?
C19 C20 C21 119.7(7) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 119.1(7) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 118.7(8) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N3 C23 C22 122.5(8) . . ?
N3 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
N4 C24 C25 122.8(7) . . ?
N4 C24 C18 113.5(6) . . ?
C25 C24 C18 123.5(6) . . ?
C24 C25 C26 117.9(8) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C27 C26 C25 119.5(8) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 119.1(8) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
N4 C28 C27 121.4(7) . . ?
N4 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C34 C29 C30 119.3(7) . . ?
C34 C29 C18 123.6(7) . . ?
C30 C29 C18 117.1(6) . . ?
O4 C30 C31 119.4(7) . . ?
O4 C30 C29 121.8(6) . . ?
C31 C30 C29 118.8(8) . . ?
C32 C31 C30 120.4(9) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 121.1(8) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 118.2(9) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C29 C34 C33 122.2(8) . . ?
C29 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
O5 C35 C46 110.0(5) . . ?
O5 C35 C36 108.2(5) . . ?
C46 C35 C36 110.5(6) . . ?
O5 C35 C41 107.5(5) . . ?
C46 C35 C41 110.2(6) . . ?
C36 C35 C41 110.4(5) . . ?
N5 C36 C37 121.2(7) . . ?
N5 C36 C35 115.8(6) . . ?
C37 C36 C35 123.0(7) . . ?
C38 C37 C36 119.5(8) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 118.7(8) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 C39 C38 118.6(7) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
N5 C40 C39 123.8(7) . . ?
N5 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
N6 C41 C42 121.9(7) . . ?
N6 C41 C35 116.2(6) . . ?
C42 C41 C35 121.9(7) . . ?
C43 C42 C41 117.9(8) . . ?
C43 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
C44 C43 C42 119.8(8) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 118.5(7) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
N6 C45 C44 122.5(8) . . ?
N6 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C51 C46 C47 119.7(7) . . ?
C51 C46 C35 124.4(7) . . ?
C47 C46 C35 115.9(7) . . ?
O6 C47 C48 121.4(8) . . ?
O6 C47 C46 119.4(6) . . ?
C48 C47 C46 119.2(9) . . ?
C49 C48 C47 120.6(9) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 121.3(8) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C51 118.5(9) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
C46 C51 C50 120.5(8) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
O8 C52 O7 124.7(8) . . ?
O8 C52 C53 118.6(8) . . ?
O7 C52 C53 116.7(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O9 C54 O10 126.2(7) . . ?
O9 C54 C55 117.8(8) . . ?
O10 C54 C55 116.0(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 H56A 109.5 . . ?
O11 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O11 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O14 C57 H57A 109.5 . . ?
O14 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O14 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O2_1 Cl1_1 O4_1 113.9(10) . . ?
O2_1 Cl1_1 O1_1 112.0(9) . . ?
O4_1 Cl1_1 O1_1 112.5(9) . . ?
O2_1 Cl1_1 O3_1 102.8(10) . . ?
O4_1 Cl1_1 O3_1 108.8(11) . . ?
O1_1 Cl1_1 O3_1 106.0(10) . . ?
O4_2 Cl1_2 O1_2 114.6(10) . . ?
O4_2 Cl1_2 O3_2 109.5(10) . . ?
O1_2 Cl1_2 O3_2 108.4(10) . . ?
O4_2 Cl1_2 O2_2 112.6(11) . . ?
O1_2 Cl1_2 O2_2 108.4(11) . . ?
O3_2 Cl1_2 O2_2 102.7(10) . . ?
O2_3 Cl1_3 O1_3 115.1(11) . . ?
O2_3 Cl1_3 O3_3 111.8(11) . . ?
O1_3 Cl1_3 O3_3 108.6(10) . . ?
O2_3 Cl1_3 O4_3 109.7(11) . . ?
O1_3 Cl1_3 O4_3 105.0(10) . . ?
O3_3 Cl1_3 O4_3 106.1(10) . . ?

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
O7 Fe1 O2 C13 -167.2(7) . . . . ?
O12 Fe1 O2 C13 -68.6(7) . . . . ?
O3 Fe1 O2 C13 60.6(11) . . . . ?
O1 Fe1 O2 C13 7.9(7) . . . . ?
N4 Fe1 O2 C13 107.2(7) . . . . ?
O6 Fe2 O4 C30 -160.5(6) . . . . ?
O11 Fe2 O4 C30 -70.1(6) . . . . ?
O12 Fe2 O4 C30 2.8(8) . . . . ?
O5 Fe2 O4 C30 116.3(6) . . . . ?
O3 Fe2 O4 C30 53.9(6) . . . . ?
O10 Fe3 O12 Fe1 77.9(3) . . . . ?
O11 Fe3 O12 Fe1 -110.6(3) . . . . ?
O8 Fe3 O12 Fe1 -18.8(3) . . . . ?
O13 Fe3 O12 Fe1 163.7(4) . . . . ?
O10 Fe3 O12 Fe2 -163.3(3) . . . . ?
O11 Fe3 O12 Fe2 8.1(3) . . . . ?
O8 Fe3 O12 Fe2 100.0(3) . . . . ?
O13 Fe3 O12 Fe2 -77.6(3) . . . . ?
O10 Fe3 O12 Ni2 -50.9(4) . . . . ?
O11 Fe3 O12 Ni2 120.6(3) . . . . ?
O8 Fe3 O12 Ni2 -147.5(3) . . . . ?
O13 Fe3 O12 Ni2 34.9(4) . . . . ?
Ni2 O1 C1 C2 -151.8(5) . . . . ?
Fe1 O1 C1 C2 77.7(6) . . . . ?
Ni1 O1 C1 C2 -41.2(6) . . . . ?
Ni2 O1 C1 C7 -34.7(6) . . . . ?
Fe1 O1 C1 C7 -165.3(4) . . . . ?
Ni1 O1 C1 C7 75.9(5) . . . . ?
Ni2 O1 C1 C12 83.2(6) . . . . ?
Fe1 O1 C1 C12 -47.3(7) . . . . ?
Ni1 O1 C1 C12 -166.2(4) . . . . ?
C6 N1 C2 C3 -0.3(12) . . . . ?
Ni1 N1 C2 C3 177.5(7) . . . . ?
C6 N1 C2 C1 179.2(7) . . . . ?
Ni1 N1 C2 C1 -3.0(8) . . . . ?
O1 C1 C2 N1 29.1(8) . . . . ?
C7 C1 C2 N1 -85.5(7) . . . . ?
C12 C1 C2 N1 151.7(6) . . . . ?
O1 C1 C2 C3 -151.4(8) . . . . ?
C7 C1 C2 C3 93.9(9) . . . . ?
C12 C1 C2 C3 -28.8(10) . . . . ?
N1 C2 C3 C4 0.4(14) . . . . ?
C1 C2 C3 C4 -179.0(8) . . . . ?
C2 C3 C4 C5 0.7(15) . . . . ?
C3 C4 C5 C6 -1.9(16) . . . . ?
C2 N1 C6 C5 -0.9(13) . . . . ?
Ni1 N1 C6 C5 -178.5(8) . . . . ?
C4 C5 C6 N1 2.1(16) . . . . ?
C11 N2 C7 C8 -2.4(10) . . . . ?
Ni2 N2 C7 C8 172.1(5) . . . . ?
C11 N2 C7 C1 177.5(6) . . . . ?
Ni2 N2 C7 C1 -8.0(7) . . . . ?
O1 C1 C7 N2 26.5(7) . . . . ?
C2 C1 C7 N2 142.3(6) . . . . ?
C12 C1 C7 N2 -92.0(7) . . . . ?
O1 C1 C7 C8 -153.6(7) . . . . ?
C2 C1 C7 C8 -37.8(9) . . . . ?
C12 C1 C7 C8 87.8(8) . . . . ?
N2 C7 C8 C9 1.9(11) . . . . ?
C1 C7 C8 C9 -177.9(7) . . . . ?
C7 C8 C9 C10 -0.9(12) . . . . ?
C8 C9 C10 C11 0.3(12) . . . . ?
C7 N2 C11 C10 1.9(11) . . . . ?
Ni2 N2 C11 C10 -172.0(6) . . . . ?
C9 C10 C11 N2 -0.9(12) . . . . ?
O1 C1 C12 C13 30.3(10) . . . . ?
C2 C1 C12 C13 -91.0(8) . . . . ?
C7 C1 C12 C13 146.1(7) . . . . ?
O1 C1 C12 C17 -149.3(8) . . . . ?
C2 C1 C12 C17 89.5(9) . . . . ?
C7 C1 C12 C17 -33.4(10) . . . . ?
Fe1 O2 C13 C14 159.2(6) . . . . ?
Fe1 O2 C13 C12 -21.9(12) . . . . ?
C17 C12 C13 O2 -179.1(8) . . . . ?
C1 C12 C13 O2 1.4(12) . . . . ?
C17 C12 C13 C14 -0.2(12) . . . . ?
C1 C12 C13 C14 -179.7(8) . . . . ?
O2 C13 C14 C15 -178.6(9) . . . . ?
C12 C13 C14 C15 2.5(14) . . . . ?
C13 C14 C15 C16 -4.1(17) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C13 C12 C17 C16 -0.6(15) . . . . ?
C1 C12 C17 C16 179.0(10) . . . . ?
C15 C16 C17 C12 -0.9(19) . . . . ?
Fe1 O3 C18 C19 -153.5(4) . . . . ?
Ni1 O3 C18 C19 -40.8(6) . . . . ?
Fe2 O3 C18 C19 80.0(6) . . . . ?
Fe1 O3 C18 C29 85.8(6) . . . . ?
Ni1 O3 C18 C29 -161.6(5) . . . . ?
Fe2 O3 C18 C29 -40.8(8) . . . . ?
Fe1 O3 C18 C24 -36.6(6) . . . . ?
Ni1 O3 C18 C24 76.1(6) . . . . ?
Fe2 O3 C18 C24 -163.1(4) . . . . ?
C23 N3 C19 C20 -2.4(10) . . . . ?
Ni1 N3 C19 C20 172.0(6) . . . . ?
C23 N3 C19 C18 179.0(6) . . . . ?
Ni1 N3 C19 C18 -6.7(7) . . . . ?
O3 C18 C19 N3 31.9(8) . . . . ?
C29 C18 C19 N3 152.7(6) . . . . ?
C24 C18 C19 N3 -81.8(7) . . . . ?
O3 C18 C19 C20 -146.7(7) . . . . ?
C29 C18 C19 C20 -26.0(9) . . . . ?
C24 C18 C19 C20 99.6(8) . . . . ?
N3 C19 C20 C21 1.0(12) . . . . ?
C18 C19 C20 C21 179.6(7) . . . . ?
C19 C20 C21 C22 0.8(14) . . . . ?
C20 C21 C22 C23 -1.3(14) . . . . ?
C19 N3 C23 C22 1.9(12) . . . . ?
Ni1 N3 C23 C22 -171.8(7) . . . . ?
C21 C22 C23 N3 0.0(14) . . . . ?
C28 N4 C24 C25 2.4(12) . . . . ?
Fe1 N4 C24 C25 178.9(6) . . . . ?
C28 N4 C24 C18 177.2(6) . . . . ?
Fe1 N4 C24 C18 -6.3(8) . . . . ?
O3 C18 C24 N4 25.5(8) . . . . ?
C19 C18 C24 N4 140.1(6) . . . . ?
C29 C18 C24 N4 -95.5(7) . . . . ?
O3 C18 C24 C25 -159.8(7) . . . . ?
C19 C18 C24 C25 -45.1(9) . . . . ?
C29 C18 C24 C25 79.2(9) . . . . ?
N4 C24 C25 C26 -4.6(13) . . . . ?
C18 C24 C25 C26 -178.9(8) . . . . ?
C24 C25 C26 C27 4.7(14) . . . . ?
C25 C26 C27 C28 -2.8(15) . . . . ?
C24 N4 C28 C27 -0.3(12) . . . . ?
Fe1 N4 C28 C27 -176.6(7) . . . . ?
C26 C27 C28 N4 0.6(14) . . . . ?
O3 C18 C29 C34 -134.7(7) . . . . ?
C19 C18 C29 C34 107.0(8) . . . . ?
C24 C18 C29 C34 -16.9(10) . . . . ?
O3 C18 C29 C30 47.3(8) . . . . ?
C19 C18 C29 C30 -71.1(7) . . . . ?
C24 C18 C29 C30 165.0(6) . . . . ?
Fe2 O4 C30 C31 117.5(7) . . . . ?
Fe2 O4 C30 C29 -64.0(9) . . . . ?
C34 C29 C30 O4 -177.5(7) . . . . ?
C18 C29 C30 O4 0.7(10) . . . . ?
C34 C29 C30 C31 1.0(11) . . . . ?
C18 C29 C30 C31 179.2(7) . . . . ?
O4 C30 C31 C32 176.1(8) . . . . ?
C29 C30 C31 C32 -2.5(13) . . . . ?
C30 C31 C32 C33 2.6(16) . . . . ?
C31 C32 C33 C34 -1.2(16) . . . . ?
C30 C29 C34 C33 0.3(13) . . . . ?
C18 C29 C34 C33 -177.7(8) . . . . ?
C32 C33 C34 C29 -0.3(15) . . . . ?
Ni1 O5 C35 C46 95.7(5) . . . . ?
Fe2 O5 C35 C46 -42.9(7) . . . . ?
Ni2 O5 C35 C46 -156.0(4) . . . . ?
Ni1 O5 C35 C36 -25.1(6) . . . . ?
Fe2 O5 C35 C36 -163.6(4) . . . . ?
Ni2 O5 C35 C36 83.2(5) . . . . ?
Ni1 O5 C35 C41 -144.3(4) . . . . ?
Fe2 O5 C35 C41 77.1(5) . . . . ?
Ni2 O5 C35 C41 -36.0(5) . . . . ?
C40 N5 C36 C37 -3.3(9) . . . . ?
Ni1 N5 C36 C37 176.2(5) . . . . ?
C40 N5 C36 C35 176.2(6) . . . . ?
Ni1 N5 C36 C35 -4.2(7) . . . . ?
O5 C35 C36 N5 18.4(7) . . . . ?
C46 C35 C36 N5 -102.0(7) . . . . ?
C41 C35 C36 N5 135.8(6) . . . . ?
O5 C35 C36 C37 -162.1(6) . . . . ?
C46 C35 C36 C37 77.5(8) . . . . ?
C41 C35 C36 C37 -44.7(9) . . . . ?
N5 C36 C37 C38 3.3(11) . . . . ?
C35 C36 C37 C38 -176.1(7) . . . . ?
C36 C37 C38 C39 -1.6(12) . . . . ?
C37 C38 C39 C40 0.0(12) . . . . ?
C36 N5 C40 C39 1.7(10) . . . . ?
Ni1 N5 C40 C39 -177.8(6) . . . . ?
C38 C39 C40 N5 -0.1(12) . . . . ?
C45 N6 C41 C42 -2.4(10) . . . . ?
Ni2 N6 C41 C42 -178.8(5) . . . . ?
C45 N6 C41 C35 177.1(6) . . . . ?
Ni2 N6 C41 C35 0.7(7) . . . . ?
O5 C35 C41 N6 24.2(7) . . . . ?
C46 C35 C41 N6 144.1(6) . . . . ?
C36 C35 C41 N6 -93.6(7) . . . . ?
O5 C35 C41 C42 -156.3(6) . . . . ?
C46 C35 C41 C42 -36.4(9) . . . . ?
C36 C35 C41 C42 85.9(8) . . . . ?
N6 C41 C42 C43 0.9(11) . . . . ?
C35 C41 C42 C43 -178.6(7) . . . . ?
C41 C42 C43 C44 1.4(13) . . . . ?
C42 C43 C44 C45 -2.1(13) . . . . ?
C41 N6 C45 C44 1.7(11) . . . . ?
Ni2 N6 C45 C44 177.8(6) . . . . ?
C43 C44 C45 N6 0.5(13) . . . . ?
O5 C35 C46 C51 -120.4(8) . . . . ?
C36 C35 C46 C51 -1.1(10) . . . . ?
C41 C35 C46 C51 121.2(8) . . . . ?
O5 C35 C46 C47 56.8(8) . . . . ?
C36 C35 C46 C47 176.2(6) . . . . ?
C41 C35 C46 C47 -61.6(8) . . . . ?
Fe2 O6 C47 C48 115.6(7) . . . . ?
Fe2 O6 C47 C46 -65.1(8) . . . . ?
C51 C46 C47 O6 175.2(7) . . . . ?
C35 C46 C47 O6 -2.2(10) . . . . ?
C51 C46 C47 C48 -5.5(11) . . . . ?
C35 C46 C47 C48 177.0(7) . . . . ?
O6 C47 C48 C49 -176.9(8) . . . . ?
C46 C47 C48 C49 3.9(12) . . . . ?
C47 C48 C49 C50 0.3(14) . . . . ?
C48 C49 C50 C51 -2.7(13) . . . . ?
C47 C46 C51 C50 3.1(12) . . . . ?
C35 C46 C51 C50 -179.7(7) . . . . ?
C49 C50 C51 C46 1.0(12) . . . . ?
Fe3 O8 C52 O7 30.9(12) . . . . ?
Fe3 O8 C52 C53 -150.0(7) . . . . ?
Fe1 O7 C52 O8 3.3(13) . . . . ?
Fe1 O7 C52 C53 -175.9(6) . . . . ?
Ni2 O9 C54 O10 -15.1(17) . . . . ?
Ni2 O9 C54 C55 162.8(8) . . . . ?
Fe3 O10 C54 O9 -4.4(17) . . . . ?
Fe3 O10 C54 C55 177.7(8) . . . . ?

_refine_diff_density_max         1.867
_refine_diff_density_min         -2.845
_refine_diff_density_rms         0.149




