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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Fe1order
_database_code_depnum_ccdc_archive 'CCDC 1568417'
_audit_update_record             
;
2017-08-11 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H18 B2 Cl6 Fe N6 O6, C20 H40 K O8'
_chemical_formula_sum            'C34 H58 B2 Cl6 Fe K N6 O14'
_chemical_formula_weight         1104.13

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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 '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                   12.1407(14)
_cell_length_b                   12.3264(15)
_cell_length_c                   18.962(2)
_cell_angle_alpha                76.882(2)
_cell_angle_beta                 79.997(2)
_cell_angle_gamma                62.072(2)
_cell_volume                     2434.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6664
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             1146
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.790
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5440
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX2 DUO CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97386
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14192
_reflns_number_gt                11270
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'APEX2 (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0930P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14192
_refine_ls_number_parameters     616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.2158
_refine_ls_wR_factor_gt          0.1895
_refine_ls_goodness_of_fit_ref   1.317
_refine_ls_restrained_S_all      1.317
_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
Fe1 Fe 0.65068(5) 0.15734(6) 0.74906(3) 0.04818(16) Uani 1 1 d . . . . .
Cl1 Cl 1.01019(9) -0.09730(10) 0.64247(6) 0.0539(3) Uani 1 1 d . . . . .
Cl2 Cl 0.53090(8) 0.51947(7) 0.59171(4) 0.03503(17) Uani 1 1 d . . . . .
Cl3 Cl 0.37278(10) 0.01790(10) 0.76455(5) 0.0474(2) Uani 1 1 d . . . . .
Cl4 Cl 1.05276(7) -0.05596(9) 0.79847(5) 0.0465(2) Uani 1 1 d . . . . .
Cl5 Cl 0.56713(12) 0.55097(8) 0.75105(5) 0.0548(3) Uani 1 1 d . . . . .
Cl6 Cl 0.41932(8) 0.04009(8) 0.92383(4) 0.03809(18) Uani 1 1 d . . . . .
B1 B 0.6161(3) 0.1291(3) 0.59780(17) 0.0286(6) Uani 1 1 d . . . . .
B2 B 0.6901(3) 0.1919(3) 0.89678(16) 0.0245(5) Uani 1 1 d . . . . .
O1 O 0.7501(2) 0.0463(2) 0.61512(11) 0.0308(4) Uani 1 1 d . . . . .
O2 O 0.5873(2) 0.26335(19) 0.59457(11) 0.0293(4) Uani 1 1 d . . . . .
O3 O 0.5299(2) 0.0963(2) 0.65450(11) 0.0308(4) Uani 1 1 d . . . . .
O4 O 0.81421(18) 0.10331(19) 0.86487(11) 0.0278(4) Uani 1 1 d . . . . .
O5 O 0.6443(2) 0.31630(18) 0.84754(11) 0.0281(4) Uani 1 1 d . . . . .
O6 O 0.59742(19) 0.14100(19) 0.90613(10) 0.0277(4) Uani 1 1 d . . . . .
N1 N 0.7763(2) 0.0552(2) 0.68015(13) 0.0268(5) Uani 1 1 d . . . . .
N2 N 0.5989(2) 0.2869(2) 0.65918(12) 0.0259(4) Uani 1 1 d . . . . .
N3 N 0.5416(2) 0.1038(2) 0.72350(13) 0.0283(5) Uani 1 1 d . . . . .
N4 N 0.8067(2) 0.0812(2) 0.79897(13) 0.0251(4) Uani 1 1 d . . . . .
N5 N 0.6281(2) 0.3112(2) 0.77925(12) 0.0248(4) Uani 1 1 d . . . . .
N6 N 0.5721(2) 0.1260(2) 0.84259(12) 0.0256(4) Uani 1 1 d . . . . .
C1 C 0.8904(3) -0.0077(3) 0.69748(16) 0.0294(6) Uani 1 1 d . . . . .
C2 C 0.5770(3) 0.3989(3) 0.66228(15) 0.0273(5) Uani 1 1 d . . . . .
C3 C 0.4737(3) 0.0707(3) 0.77621(16) 0.0273(5) Uani 1 1 d . . . . .
C4 C 0.9090(3) 0.0091(3) 0.76593(16) 0.0280(5) Uani 1 1 d . . . . .
C5 C 0.5936(3) 0.4127(3) 0.73229(16) 0.0285(5) Uani 1 1 d . . . . .
C6 C 0.4922(3) 0.0827(2) 0.84559(15) 0.0263(5) Uani 1 1 d . . . . .
C7 C 0.5980(4) 0.1124(4) 0.52091(18) 0.0412(7) Uani 1 1 d . . . . .
H7A H 0.5436 0.1929 0.4949 0.049 Uiso 0.667(4) 1 d R U P A 1
H7B H 0.5571 0.0590 0.5281 0.049 Uiso 0.667(4) 1 d R U P A 1
H7C H 0.5113 0.1633 0.5124 0.049 Uiso 0.333(4) 1 d R U P A 2
H7D H 0.6136 0.0274 0.5249 0.049 Uiso 0.333(4) 1 d R U P A 2
C11 C 0.7095(3) 0.2077(3) 0.97327(16) 0.0315(6) Uani 1 1 d . . . . .
H11A H 0.7194 0.1317 1.0087 0.038 Uiso 1 1 calc R U . A 1
H11B H 0.7876 0.2161 0.9696 0.038 Uiso 1 1 calc R U . A 1
C8 C 0.7262(5) 0.0523(5) 0.4730(3) 0.0383(9) Uani 0.667(4) 1 d . . P A 1
H8A H 0.7718 0.1025 0.4687 0.046 Uiso 0.667(4) 1 calc R U P A 1
H8B H 0.7785 -0.0326 0.4980 0.046 Uiso 0.667(4) 1 calc R U P A 1
C9 C 0.7077(5) 0.0447(5) 0.3969(3) 0.0401(10) Uani 0.667(4) 1 d . . P A 1
H9A H 0.7894 -0.0079 0.3733 0.048 Uiso 0.667(4) 1 calc R U P A 1
H9B H 0.6522 0.0047 0.4008 0.048 Uiso 0.667(4) 1 calc R U P A 1
C10 C 0.6520(6) 0.1703(5) 0.3510(3) 0.0422(11) Uani 0.667(4) 1 d . . P A 1
H10A H 0.6427 0.1588 0.3043 0.063 Uiso 0.667(4) 1 d R U P A 1
H10B H 0.5726 0.2271 0.3708 0.063 Uiso 0.667(4) 1 d R U P A 1
H10C H 0.7109 0.2036 0.3457 0.063 Uiso 0.667(4) 1 d R U P A 1
C12 C 0.5982(6) 0.3236(5) 1.0020(3) 0.0355(11) Uani 0.667(4) 1 d . . P A 1
H12A H 0.5824 0.3960 0.9643 0.043 Uiso 0.667(4) 1 d R U P A 1
H12B H 0.5227 0.3125 1.0124 0.043 Uiso 0.667(4) 1 d R U P A 1
C13 C 0.6290(7) 0.3471(6) 1.0710(3) 0.0497(12) Uani 0.667(4) 1 d . . P A 1
H13A H 0.7054 0.3596 1.0599 0.060 Uiso 0.667(4) 1 calc R U P A 1
H13B H 0.5595 0.4246 1.0853 0.060 Uiso 0.667(4) 1 calc R U P A 1
C14 C 0.6488(7) 0.2432(7) 1.1331(3) 0.0562(14) Uani 0.667(4) 1 d . . P A 1
H14A H 0.6679 0.2631 1.1753 0.084 Uiso 0.667(4) 1 calc R U P A 1
H14B H 0.5728 0.2315 1.1452 0.084 Uiso 0.667(4) 1 calc R U P A 1
H14C H 0.7187 0.1665 1.1198 0.084 Uiso 0.667(4) 1 calc R U P A 1
C8' C 0.6667(9) 0.1355(10) 0.4605(5) 0.0383(9) Uani 0.333(4) 1 d . . P A 2
H8'A H 0.7539 0.0762 0.4648 0.046 Uiso 0.333(4) 1 d R U P A 2
H8'B H 0.6599 0.2179 0.4581 0.046 Uiso 0.333(4) 1 d R U P A 2
C9' C 0.6253(11) 0.1336(10) 0.3889(6) 0.0401(10) Uani 0.333(4) 1 d . . P A 2
H9'A H 0.6512 0.0474 0.3858 0.048 Uiso 0.333(4) 1 d R U P A 2
H9'B H 0.5348 0.1770 0.3897 0.048 Uiso 0.333(4) 1 d R U P A 2
C10' C 0.6986(13) 0.1541(12) 0.3270(6) 0.0422(11) Uani 0.333(4) 1 d . . P A 2
H10F H 0.6661 0.1514 0.2839 0.063 Uiso 0.333(4) 1 calc R U P A 2
H10G H 0.6961 0.2359 0.3229 0.063 Uiso 0.333(4) 1 calc R U P A 2
H10H H 0.7851 0.0893 0.3307 0.063 Uiso 0.333(4) 1 calc R U P A 2
C12' C 0.5951(14) 0.2792(11) 1.0163(7) 0.0355(11) Uani 0.333(4) 1 d . . P A 2
H12E H 0.5364 0.2440 1.0172 0.043 Uiso 0.333(4) 1 calc R U P A 2
H12F H 0.5571 0.3653 0.9890 0.043 Uiso 0.333(4) 1 calc R U P A 2
C13' C 0.5992(14) 0.2888(13) 1.0926(6) 0.0497(12) Uani 0.333(4) 1 d . . P A 2
H13C H 0.5156 0.3500 1.1094 0.060 Uiso 0.333(4) 1 calc R U P A 2
H13D H 0.6158 0.2070 1.1234 0.060 Uiso 0.333(4) 1 calc R U P A 2
C14' C 0.6925(13) 0.3255(13) 1.1046(7) 0.0562(14) Uani 0.333(4) 1 d . . P A 2
H14D H 0.6878 0.3290 1.1562 0.084 Uiso 0.333(4) 1 calc R U P A 2
H14E H 0.7763 0.2643 1.0897 0.084 Uiso 0.333(4) 1 calc R U P A 2
H14F H 0.6758 0.4076 1.0757 0.084 Uiso 0.333(4) 1 calc R U P A 2
K1 K 0.0000 0.5000 1.0000 0.02897(18) Uani 1 2 d S . P . .
O1C O -0.1848(2) 0.6245(2) 0.90021(14) 0.0375(5) Uani 1 1 d . . . . .
O2C O -0.0731(2) 0.3609(2) 0.93845(13) 0.0371(5) Uani 1 1 d . . . . .
O3C O 0.1422(2) 0.2436(2) 1.01420(13) 0.0344(5) Uani 1 1 d . . . . .
C1C C -0.2743(3) 0.7456(3) 0.9131(2) 0.0416(7) Uani 1 1 d . . . . .
H1CA H -0.3289 0.7393 0.9575 0.050 Uiso 1 1 calc R U . . .
H1CB H -0.3274 0.7898 0.8717 0.050 Uiso 1 1 calc R U . . .
C2C C -0.2414(4) 0.5505(4) 0.8932(2) 0.0480(9) Uani 1 1 d . . . . .
H2CA H -0.2990 0.5928 0.8538 0.058 Uiso 1 1 calc R U . . .
H2CB H -0.2903 0.5375 0.9390 0.058 Uiso 1 1 calc R U . . .
C3C C -0.1411(4) 0.4282(3) 0.8760(2) 0.0455(8) Uani 1 1 d . . . . .
H3CA H -0.1786 0.3804 0.8624 0.055 Uiso 1 1 calc R U . . .
H3CB H -0.0843 0.4417 0.8345 0.055 Uiso 1 1 calc R U . . .
C4C C 0.0248(3) 0.2426(3) 0.9276(2) 0.0408(7) Uani 1 1 d . . . . .
H4CA H 0.0878 0.2526 0.8894 0.049 Uiso 1 1 calc R U . . .
H4CB H -0.0088 0.1932 0.9120 0.049 Uiso 1 1 calc R U . . .
C5C C 0.0835(3) 0.1776(3) 0.9980(2) 0.0391(7) Uani 1 1 d . . . . .
H5CA H 0.0189 0.1751 1.0372 0.047 Uiso 1 1 calc R U . . .
H5CB H 0.1460 0.0910 0.9939 0.047 Uiso 1 1 calc R U . . .
C6C C 0.2068(3) 0.1849(3) 1.07818(19) 0.0385(7) Uani 1 1 d . . . . .
H6CA H 0.2668 0.0974 1.0744 0.046 Uiso 1 1 calc R U . . .
H6CB H 0.1467 0.1850 1.1208 0.046 Uiso 1 1 calc R U . . .
C1S C 0.2800(5) 0.4000(4) 0.8670(3) 0.0731(16) Uani 1 1 d . . . . .
H1SA H 0.2879 0.3199 0.8967 0.088 Uiso 0.720(7) 1 d R U P B 1
H1SC H 0.3495 0.4146 0.8759 0.088 Uiso 0.720(7) 1 d R U P B 1
H1SB H 0.3427 0.3816 0.9006 0.088 Uiso 0.280(7) 1 d R U P B 2
H1SD H 0.2716 0.3234 0.8683 0.088 Uiso 0.280(7) 1 d R U P B 2
O1S O 0.1703(5) 0.5025(4) 0.8878(3) 0.0527(13) Uani 0.720(7) 1 d . . P B 1
C2S C 0.2829(5) 0.3977(6) 0.7918(3) 0.0481(12) Uani 0.720(7) 1 d . . P B 1
H2SA H 0.2392 0.3511 0.7844 0.058 Uiso 0.720(7) 1 calc R U P B 1
H2SB H 0.3699 0.3602 0.7698 0.058 Uiso 0.720(7) 1 calc R U P B 1
O1S' O 0.1312(13) 0.4829(12) 0.8713(7) 0.0527(13) Uani 0.280(7) 1 d . . P B 2
C2S' C 0.3128(13) 0.4488(15) 0.7942(8) 0.0481(12) Uani 0.280(7) 1 d . . P B 2
H2SC H 0.3715 0.4827 0.7963 0.058 Uiso 0.280(7) 1 calc R U P B 2
H2SD H 0.3564 0.3801 0.7656 0.058 Uiso 0.280(7) 1 calc R U P B 2
C3S C 0.2120(5) 0.5396(5) 0.7600(3) 0.0698(14) Uani 1 1 d . . . . .
H3SA H 0.2704 0.5773 0.7450 0.084 Uiso 0.720(7) 1 calc R U P B 1
H3SB H 0.1667 0.5526 0.7178 0.084 Uiso 0.720(7) 1 calc R U P B 1
H3SC H 0.1775 0.5048 0.7324 0.084 Uiso 0.280(7) 1 calc R U P B 2
H3SD H 0.2329 0.6029 0.7266 0.084 Uiso 0.280(7) 1 calc R U P B 2
C4S C 0.1224(5) 0.5933(4) 0.8225(3) 0.0714(15) Uani 1 1 d . . . . .
H4SA H 0.1184 0.6740 0.8259 0.086 Uiso 1 1 calc R U . B 1
H4SB H 0.0374 0.6067 0.8161 0.086 Uiso 1 1 calc R U . B 1
K2 K 1.0000 -0.5000 0.5000 0.03273(19) Uani 1 2 d S . P D .
O4C O 0.8428(2) -0.6122(2) 0.51883(15) 0.0398(5) Uani 1 1 d . . . . .
O5C O 0.8276(2) -0.4281(2) 0.39727(15) 0.0416(6) Uani 1 1 d . . . . .
O6C O 0.9517(2) -0.2852(2) 0.39761(16) 0.0462(6) Uani 1 1 d . . . . .
C7C C 0.9462(4) -0.7442(4) 0.6221(2) 0.0522(10) Uani 1 1 d . . . . .
H7CA H 0.8808 -0.6846 0.6521 0.063 Uiso 1 1 calc R U . . .
H7CB H 0.9744 -0.8291 0.6509 0.063 Uiso 1 1 calc R U . . .
C8C C 0.8947(4) -0.7373(3) 0.5543(2) 0.0475(9) Uani 1 1 d . . . . .
H8CA H 0.9620 -0.7908 0.5222 0.057 Uiso 1 1 calc R U . . .
H8CB H 0.8295 -0.7668 0.5665 0.057 Uiso 1 1 calc R U . . .
C9C C 0.7822(3) -0.5945(3) 0.4571(2) 0.0409(7) Uani 1 1 d . . . . .
H9CA H 0.7149 -0.6211 0.4713 0.049 Uiso 1 1 calc R U . . .
H9CB H 0.8427 -0.6454 0.4214 0.049 Uiso 1 1 calc R U . . .
C10C C 0.7281(3) -0.4599(3) 0.4240(2) 0.0390(7) Uani 1 1 d . . . . .
H10D H 0.6774 -0.4441 0.3839 0.047 Uiso 1 1 calc R U . . .
H10E H 0.6732 -0.4084 0.4610 0.047 Uiso 1 1 calc R U . . .
C11C C 0.7828(4) -0.3019(4) 0.3638(3) 0.0537(11) Uani 1 1 d . . . . .
H11C H 0.7283 -0.2468 0.3992 0.064 Uiso 1 1 calc R U . . .
H11D H 0.7336 -0.2854 0.3228 0.064 Uiso 1 1 calc R U . . .
C12C C 0.8947(4) -0.2774(4) 0.3369(3) 0.0586(12) Uani 1 1 d . . . . .
H12C H 0.9545 -0.3398 0.3066 0.070 Uiso 1 1 calc R U . . .
H12D H 0.8681 -0.1936 0.3069 0.070 Uiso 1 1 calc R U . . .
O2S O 0.8522(3) -0.3672(4) 0.6035(2) 0.0842(12) Uani 1 1 d . . . . .
C6S C 0.6803(6) -0.2220(5) 0.6626(5) 0.099(2) Uani 1 1 d . . . . .
H6SA H 0.6435 -0.1314 0.6440 0.119 Uiso 1 1 calc R U . C 1
H6SB H 0.6170 -0.2405 0.6964 0.119 Uiso 1 1 calc R U . C 1
C7S C 0.7918(7) -0.2611(5) 0.6994(3) 0.0816(18) Uani 1 1 d . . . . .
H7SA H 0.8020 -0.3301 0.7405 0.098 Uiso 0.623(6) 1 calc R U P D 1
H7SB H 0.7912 -0.1911 0.7170 0.098 Uiso 0.623(6) 1 calc R U P D 1
H7SC H 0.7748 -0.2724 0.7528 0.098 Uiso 0.377(6) 1 calc R U P D 2
H7SD H 0.8281 -0.2016 0.6837 0.098 Uiso 0.377(6) 1 calc R U P D 2
C5S C 0.7204(8) -0.2930(9) 0.6016(6) 0.072(2) Uani 0.623(6) 1 d . . P D 1
H5SA H 0.6778 -0.3465 0.6077 0.086 Uiso 0.623(6) 1 calc R U P D 1
H5SB H 0.7003 -0.2355 0.5547 0.086 Uiso 0.623(6) 1 calc R U P D 1
C8S C 0.8896(8) -0.3028(9) 0.6392(5) 0.0678(18) Uani 0.623(6) 1 d . . P D 1
H8SA H 0.8944 -0.2305 0.6056 0.081 Uiso 0.623(6) 1 calc R U P D 1
H8SB H 0.9724 -0.3583 0.6583 0.081 Uiso 0.623(6) 1 calc R U P D 1
C8S' C 0.8745(13) -0.3831(15) 0.6735(8) 0.0678(18) Uani 0.377(6) 1 d . . P D 2
H8SC H 0.9635 -0.4066 0.6771 0.081 Uiso 0.377(6) 1 calc R U P D 2
H8SD H 0.8547 -0.4498 0.7034 0.081 Uiso 0.377(6) 1 calc R U P D 2
C5S' C 0.7626(13) -0.2323(14) 0.5744(9) 0.072(2) Uani 0.377(6) 1 d . . P D 2
H5SC H 0.7125 -0.2242 0.5358 0.086 Uiso 0.377(6) 1 calc R U P D 2
H5SD H 0.8029 -0.1761 0.5597 0.086 Uiso 0.377(6) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.900(2) . ?
Fe1 N6 1.911(2) . ?
Fe1 N1 1.968(2) . ?
Fe1 N4 1.980(2) . ?
Fe1 N5 1.988(2) . ?
Fe1 N2 2.012(2) . ?
Cl1 C1 1.707(3) . ?
Cl2 C2 1.700(3) . ?
Cl3 C3 1.697(3) . ?
Cl4 C4 1.706(3) . ?
Cl5 C5 1.690(3) . ?
Cl6 C6 1.699(3) . ?
B1 O3 1.491(4) . ?
B1 O1 1.508(4) . ?
B1 O2 1.511(4) . ?
B1 C7 1.583(4) . ?
B2 O6 1.494(4) . ?
B2 O5 1.504(4) . ?
B2 O4 1.507(3) . ?
B2 C11 1.577(4) . ?
O1 N1 1.366(3) . ?
O2 N2 1.365(3) . ?
O3 N3 1.368(3) . ?
O4 N4 1.364(3) . ?
O5 N5 1.362(3) . ?
O6 N6 1.365(3) . ?
N1 C1 1.290(4) . ?
N2 C2 1.291(4) . ?
N3 C3 1.300(4) . ?
N4 C4 1.293(4) . ?
N5 C5 1.291(4) . ?
N6 C6 1.297(4) . ?
C1 C4 1.430(4) . ?
C2 C5 1.435(4) . ?
C3 C6 1.423(4) . ?
C7 C8' 1.354(11) . ?
C7 C8 1.591(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9601 . ?
C7 H7D 0.9599 . ?
C11 C12' 1.469(14) . ?
C11 C12 1.567(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 C9 1.527(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.491(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9602 . ?
C10 H10B 0.9599 . ?
C10 H10C 0.9599 . ?
C12 C13 1.541(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9701 . ?
C13 C14 1.486(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8' C9' 1.535(13) . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C9' C10' 1.396(16) . ?
C9' H9'A 0.9698 . ?
C9' H9'B 0.9700 . ?
C10' H10F 0.9800 . ?
C10' H10G 0.9800 . ?
C10' H10H 0.9800 . ?
C12' C13' 1.490(17) . ?
C12' H12E 0.9900 . ?
C12' H12F 0.9900 . ?
C13' C14' 1.47(2) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
K1 O1S' 2.666(12) 2_567 ?
K1 O1S' 2.666(12) . ?
K1 O1S 2.702(4) . ?
K1 O1S 2.702(4) 2_567 ?
K1 O3C 2.776(2) 2_567 ?
K1 O3C 2.776(2) . ?
K1 O2C 2.790(2) . ?
K1 O2C 2.790(2) 2_567 ?
K1 O1C 2.811(2) . ?
K1 O1C 2.811(2) 2_567 ?
O1C C2C 1.413(4) . ?
O1C C1C 1.421(4) . ?
O2C C4C 1.418(4) . ?
O2C C3C 1.423(4) . ?
O3C C5C 1.413(4) . ?
O3C C6C 1.418(4) . ?
C1C C6C 1.485(5) 2_567 ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C C3C 1.492(6) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C C5C 1.497(5) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C C1C 1.485(5) 2_567 ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C1S O1S 1.412(6) . ?
C1S C2S 1.425(8) . ?
C1S C2S' 1.443(16) . ?
C1S O1S' 1.603(15) . ?
C1S H1SA 0.9900 . ?
C1S H1SC 0.9899 . ?
C1S H1SB 0.9901 . ?
C1S H1SD 0.9900 . ?
O1S C4S 1.461(7) . ?
C2S C3S 1.567(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
O1S' C4S 1.430(14) . ?
C2S' C3S 1.355(15) . ?
C2S' H2SC 0.9900 . ?
C2S' H2SD 0.9900 . ?
C3S C4S 1.504(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S H3SC 0.9900 . ?
C3S H3SD 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
K2 O2S 2.690(4) 2_746 ?
K2 O2S 2.690(4) . ?
K2 O4C 2.774(2) . ?
K2 O4C 2.774(2) 2_746 ?
K2 O6C 2.780(2) 2_746 ?
K2 O6C 2.781(2) . ?
K2 O5C 2.803(3) 2_746 ?
K2 O5C 2.803(3) . ?
O4C C8C 1.412(4) . ?
O4C C9C 1.412(4) . ?
O5C C11C 1.414(4) . ?
O5C C10C 1.418(4) . ?
O6C C12C 1.407(5) . ?
O6C C7C 1.416(4) 2_746 ?
C7C O6C 1.416(4) 2_746 ?
C7C C8C 1.493(6) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C C10C 1.492(5) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C10C H10D 0.9900 . ?
C10C H10E 0.9900 . ?
C11C C12C 1.506(5) . ?
C11C H11C 0.9900 . ?
C11C H11D 0.9900 . ?
C12C H12C 0.9900 . ?
C12C H12D 0.9900 . ?
O2S C8S' 1.352(15) . ?
O2S C8S 1.407(9) . ?
O2S C5S 1.426(9) . ?
O2S C5S' 1.533(15) . ?
C6S C7S 1.454(10) . ?
C6S C5S 1.486(11) . ?
C6S C5S' 1.790(19) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.483(10) . ?
C7S C8S' 1.503(15) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S H7SC 0.9900 . ?
C7S H7SD 0.9900 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S' H8SC 0.9900 . ?
C8S' H8SD 0.9900 . ?
C5S' H5SC 0.9900 . ?
C5S' H5SD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N6 79.81(11) . . ?
N3 Fe1 N1 86.02(10) . . ?
N6 Fe1 N1 135.99(11) . . ?
N3 Fe1 N4 137.35(11) . . ?
N6 Fe1 N4 85.80(10) . . ?
N1 Fe1 N4 77.01(10) . . ?
N3 Fe1 N5 134.80(10) . . ?
N6 Fe1 N5 85.77(10) . . ?
N1 Fe1 N5 130.65(10) . . ?
N4 Fe1 N5 83.06(9) . . ?
N3 Fe1 N2 85.01(11) . . ?
N6 Fe1 N2 135.88(10) . . ?
N1 Fe1 N2 83.13(10) . . ?
N4 Fe1 N2 130.14(10) . . ?
N5 Fe1 N2 76.19(10) . . ?
O3 B1 O1 110.3(2) . . ?
O3 B1 O2 109.7(2) . . ?
O1 B1 O2 109.2(2) . . ?
O3 B1 C7 109.9(3) . . ?
O1 B1 C7 109.1(2) . . ?
O2 B1 C7 108.7(3) . . ?
O6 B2 O5 110.5(2) . . ?
O6 B2 O4 110.2(2) . . ?
O5 B2 O4 109.2(2) . . ?
O6 B2 C11 109.3(2) . . ?
O5 B2 C11 109.3(2) . . ?
O4 B2 C11 108.4(2) . . ?
N1 O1 B1 113.8(2) . . ?
N2 O2 B1 112.7(2) . . ?
N3 O3 B1 114.3(2) . . ?
N4 O4 B2 112.9(2) . . ?
N5 O5 B2 113.5(2) . . ?
N6 O6 B2 113.9(2) . . ?
C1 N1 O1 117.8(2) . . ?
C1 N1 Fe1 118.1(2) . . ?
O1 N1 Fe1 124.00(18) . . ?
C2 N2 O2 117.8(2) . . ?
C2 N2 Fe1 118.17(19) . . ?
O2 N2 Fe1 124.02(17) . . ?
C3 N3 O3 117.7(2) . . ?
C3 N3 Fe1 117.0(2) . . ?
O3 N3 Fe1 125.31(18) . . ?
C4 N4 O4 117.8(2) . . ?
C4 N4 Fe1 117.9(2) . . ?
O4 N4 Fe1 124.24(17) . . ?
C5 N5 O5 117.9(2) . . ?
C5 N5 Fe1 118.52(19) . . ?
O5 N5 Fe1 123.55(17) . . ?
C6 N6 O6 118.1(2) . . ?
C6 N6 Fe1 116.83(19) . . ?
O6 N6 Fe1 125.06(18) . . ?
N1 C1 C4 113.8(2) . . ?
N1 C1 Cl1 123.5(2) . . ?
C4 C1 Cl1 122.6(2) . . ?
N2 C2 C5 113.1(2) . . ?
N2 C2 Cl2 124.1(2) . . ?
C5 C2 Cl2 122.8(2) . . ?
N3 C3 C6 113.3(2) . . ?
N3 C3 Cl3 124.0(2) . . ?
C6 C3 Cl3 122.7(2) . . ?
N4 C4 C1 113.1(3) . . ?
N4 C4 Cl4 124.0(2) . . ?
C1 C4 Cl4 122.9(2) . . ?
N5 C5 C2 114.0(2) . . ?
N5 C5 Cl5 123.6(2) . . ?
C2 C5 Cl5 122.4(2) . . ?
N6 C6 C3 113.0(2) . . ?
N6 C6 Cl6 124.2(2) . . ?
C3 C6 Cl6 122.7(2) . . ?
C8' C7 B1 121.2(5) . . ?
B1 C7 C8 113.2(3) . . ?
B1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.4 . . ?
B1 C7 H7B 108.8 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.8 . . ?
C8' C7 H7C 107.8 . . ?
B1 C7 H7C 107.1 . . ?
C8' C7 H7D 106.1 . . ?
B1 C7 H7D 107.0 . . ?
H7C C7 H7D 106.8 . . ?
C12' C11 B2 115.8(6) . . ?
C12 C11 B2 112.9(3) . . ?
C12 C11 H11A 109.0 . . ?
B2 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
B2 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C9 C8 C7 113.0(4) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 111.8(4) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 107.5 . . ?
C9 C10 H10B 114.0 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 106.8 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C12 C11 111.3(4) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 113.0(5) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C8' C9' 114.9(9) . . ?
C7 C8' H8'A 109.2 . . ?
C9' C8' H8'A 109.6 . . ?
C7 C8' H8'B 107.8 . . ?
C9' C8' H8'B 107.5 . . ?
H8'A C8' H8'B 107.6 . . ?
C10' C9' C8' 114.6(11) . . ?
C10' C9' H9'A 95.0 . . ?
C8' C9' H9'A 107.7 . . ?
C10' C9' H9'B 120.3 . . ?
C8' C9' H9'B 109.6 . . ?
H9'A C9' H9'B 107.8 . . ?
C9' C10' H10F 109.5 . . ?
C9' C10' H10G 109.5 . . ?
H10F C10' H10G 109.5 . . ?
C9' C10' H10H 109.5 . . ?
H10F C10' H10H 109.5 . . ?
H10G C10' H10H 109.5 . . ?
C11 C12' C13' 121.0(11) . . ?
C11 C12' H12E 107.1 . . ?
C13' C12' H12E 107.1 . . ?
C11 C12' H12F 107.1 . . ?
C13' C12' H12F 107.1 . . ?
H12E C12' H12F 106.8 . . ?
C14' C13' C12' 115.8(12) . . ?
C14' C13' H13C 108.3 . . ?
C12' C13' H13C 108.3 . . ?
C14' C13' H13D 108.3 . . ?
C12' C13' H13D 108.3 . . ?
H13C C13' H13D 107.4 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
O1S' K1 O1S' 180.0 2_567 . ?
O1S K1 O1S 180.0 . 2_567 ?
O1S' K1 O3C 79.8(3) 2_567 2_567 ?
O1S' K1 O3C 100.2(3) . 2_567 ?
O1S K1 O3C 96.50(11) . 2_567 ?
O1S K1 O3C 83.50(11) 2_567 2_567 ?
O1S' K1 O3C 100.2(3) 2_567 . ?
O1S' K1 O3C 79.8(3) . . ?
O1S K1 O3C 83.50(11) . . ?
O1S K1 O3C 96.50(11) 2_567 . ?
O3C K1 O3C 180.00(10) 2_567 . ?
O1S' K1 O2C 102.9(4) 2_567 . ?
O1S' K1 O2C 77.1(4) . . ?
O1S K1 O2C 92.66(15) . . ?
O1S K1 O2C 87.34(15) 2_567 . ?
O3C K1 O2C 119.73(7) 2_567 . ?
O3C K1 O2C 60.27(7) . . ?
O1S' K1 O2C 77.1(4) 2_567 2_567 ?
O1S' K1 O2C 102.9(4) . 2_567 ?
O1S K1 O2C 87.34(15) . 2_567 ?
O1S K1 O2C 92.66(15) 2_567 2_567 ?
O3C K1 O2C 60.28(7) 2_567 2_567 ?
O3C K1 O2C 119.73(7) . 2_567 ?
O2C K1 O2C 180.0 . 2_567 ?
O1S' K1 O1C 103.5(3) 2_567 . ?
O1S' K1 O1C 76.5(3) . . ?
O1S K1 O1C 87.86(13) . . ?
O1S K1 O1C 92.14(13) 2_567 . ?
O3C K1 O1C 60.08(7) 2_567 . ?
O3C K1 O1C 119.92(7) . . ?
O2C K1 O1C 60.94(7) . . ?
O2C K1 O1C 119.06(7) 2_567 . ?
O1S' K1 O1C 76.5(3) 2_567 2_567 ?
O1S' K1 O1C 103.5(3) . 2_567 ?
O1S K1 O1C 92.14(13) . 2_567 ?
O1S K1 O1C 87.86(13) 2_567 2_567 ?
O3C K1 O1C 119.92(7) 2_567 2_567 ?
O3C K1 O1C 60.08(7) . 2_567 ?
O2C K1 O1C 119.06(7) . 2_567 ?
O2C K1 O1C 60.94(7) 2_567 2_567 ?
O1C K1 O1C 180.00(8) . 2_567 ?
C2C O1C C1C 112.3(3) . . ?
C2C O1C K1 111.93(19) . . ?
C1C O1C K1 113.97(19) . . ?
C4C O2C C3C 112.9(3) . . ?
C4C O2C K1 113.74(19) . . ?
C3C O2C K1 113.78(19) . . ?
C5C O3C C6C 112.5(3) . . ?
C5C O3C K1 115.70(17) . . ?
C6C O3C K1 115.72(19) . . ?
O1C C1C C6C 108.6(3) . 2_567 ?
O1C C1C H1CA 110.0 . . ?
C6C C1C H1CA 110.0 2_567 . ?
O1C C1C H1CB 110.0 . . ?
C6C C1C H1CB 110.0 2_567 . ?
H1CA C1C H1CB 108.4 . . ?
O1C C2C C3C 108.5(3) . . ?
O1C C2C H2CA 110.0 . . ?
C3C C2C H2CA 110.0 . . ?
O1C C2C H2CB 110.0 . . ?
C3C C2C H2CB 110.0 . . ?
H2CA C2C H2CB 108.4 . . ?
O2C C3C C2C 108.5(3) . . ?
O2C C3C H3CA 110.0 . . ?
C2C C3C H3CA 110.0 . . ?
O2C C3C H3CB 110.0 . . ?
C2C C3C H3CB 110.0 . . ?
H3CA C3C H3CB 108.4 . . ?
O2C C4C C5C 108.0(3) . . ?
O2C C4C H4CA 110.1 . . ?
C5C C4C H4CA 110.1 . . ?
O2C C4C H4CB 110.1 . . ?
C5C C4C H4CB 110.1 . . ?
H4CA C4C H4CB 108.4 . . ?
O3C C5C C4C 108.3(3) . . ?
O3C C5C H5CA 110.0 . . ?
C4C C5C H5CA 110.0 . . ?
O3C C5C H5CB 110.0 . . ?
C4C C5C H5CB 110.0 . . ?
H5CA C5C H5CB 108.4 . . ?
O3C C6C C1C 108.4(3) . 2_567 ?
O3C C6C H6CA 110.0 . . ?
C1C C6C H6CA 110.0 2_567 . ?
O3C C6C H6CB 110.0 . . ?
C1C C6C H6CB 110.0 2_567 . ?
H6CA C6C H6CB 108.4 . . ?
O1S C1S C2S 110.0(5) . . ?
C2S' C1S O1S' 100.1(8) . . ?
O1S C1S H1SA 112.3 . . ?
C2S C1S H1SA 110.5 . . ?
O1S C1S H1SC 104.9 . . ?
C2S C1S H1SC 110.4 . . ?
H1SA C1S H1SC 108.6 . . ?
C2S' C1S H1SB 111.3 . . ?
O1S' C1S H1SB 131.2 . . ?
C2S' C1S H1SD 111.5 . . ?
O1S' C1S H1SD 91.8 . . ?
H1SB C1S H1SD 109.1 . . ?
C1S O1S C4S 108.3(4) . . ?
C1S O1S K1 127.5(3) . . ?
C4S O1S K1 116.5(3) . . ?
C1S C2S C3S 102.1(5) . . ?
C1S C2S H2SA 111.3 . . ?
C3S C2S H2SA 111.3 . . ?
C1S C2S H2SB 111.3 . . ?
C3S C2S H2SB 111.3 . . ?
H2SA C2S H2SB 109.2 . . ?
C4S O1S' C1S 100.2(8) . . ?
C4S O1S' K1 120.0(7) . . ?
C1S O1S' K1 119.9(8) . . ?
C3S C2S' C1S 112.7(10) . . ?
C3S C2S' H2SC 109.1 . . ?
C1S C2S' H2SC 109.1 . . ?
C3S C2S' H2SD 109.1 . . ?
C1S C2S' H2SD 109.1 . . ?
H2SC C2S' H2SD 107.8 . . ?
C2S' C3S C4S 102.1(7) . . ?
C4S C3S C2S 103.2(4) . . ?
C4S C3S H3SA 111.1 . . ?
C2S C3S H3SA 111.1 . . ?
C4S C3S H3SB 111.1 . . ?
C2S C3S H3SB 111.1 . . ?
H3SA C3S H3SB 109.1 . . ?
C2S' C3S H3SC 111.4 . . ?
C4S C3S H3SC 111.4 . . ?
C2S' C3S H3SD 111.4 . . ?
C4S C3S H3SD 111.4 . . ?
H3SC C3S H3SD 109.2 . . ?
O1S' C4S C3S 101.4(6) . . ?
O1S C4S C3S 106.3(4) . . ?
O1S C4S H4SA 110.5 . . ?
C3S C4S H4SA 110.5 . . ?
O1S C4S H4SB 110.5 . . ?
C3S C4S H4SB 110.5 . . ?
H4SA C4S H4SB 108.7 . . ?
O2S K2 O2S 180.0 2_746 . ?
O2S K2 O4C 92.41(12) 2_746 . ?
O2S K2 O4C 87.59(12) . . ?
O2S K2 O4C 87.59(12) 2_746 2_746 ?
O2S K2 O4C 92.41(12) . 2_746 ?
O4C K2 O4C 180.0 . 2_746 ?
O2S K2 O6C 91.81(13) 2_746 2_746 ?
O2S K2 O6C 88.19(13) . 2_746 ?
O4C K2 O6C 60.54(7) . 2_746 ?
O4C K2 O6C 119.46(7) 2_746 2_746 ?
O2S K2 O6C 88.19(13) 2_746 . ?
O2S K2 O6C 91.81(13) . . ?
O4C K2 O6C 119.46(7) . . ?
O4C K2 O6C 60.54(7) 2_746 . ?
O6C K2 O6C 180.0 2_746 . ?
O2S K2 O5C 100.72(10) 2_746 2_746 ?
O2S K2 O5C 79.28(10) . 2_746 ?
O4C K2 O5C 119.56(7) . 2_746 ?
O4C K2 O5C 60.44(7) 2_746 2_746 ?
O6C K2 O5C 60.32(7) 2_746 2_746 ?
O6C K2 O5C 119.68(7) . 2_746 ?
O2S K2 O5C 79.28(10) 2_746 . ?
O2S K2 O5C 100.72(10) . . ?
O4C K2 O5C 60.44(7) . . ?
O4C K2 O5C 119.56(7) 2_746 . ?
O6C K2 O5C 119.68(7) 2_746 . ?
O6C K2 O5C 60.32(7) . . ?
O5C K2 O5C 180.0 2_746 . ?
C8C O4C C9C 112.5(3) . . ?
C8C O4C K2 114.44(19) . . ?
C9C O4C K2 115.65(19) . . ?
C11C O5C C10C 111.5(3) . . ?
C11C O5C K2 113.8(2) . . ?
C10C O5C K2 113.3(2) . . ?
C12C O6C C7C 112.5(3) . 2_746 ?
C12C O6C K2 114.6(2) . . ?
C7C O6C K2 114.5(2) 2_746 . ?
O6C C7C C8C 108.5(3) 2_746 . ?
O6C C7C H7CA 110.0 2_746 . ?
C8C C7C H7CA 110.0 . . ?
O6C C7C H7CB 110.0 2_746 . ?
C8C C7C H7CB 110.0 . . ?
H7CA C7C H7CB 108.4 . . ?
O4C C8C C7C 108.4(3) . . ?
O4C C8C H8CA 110.0 . . ?
C7C C8C H8CA 110.0 . . ?
O4C C8C H8CB 110.0 . . ?
C7C C8C H8CB 110.0 . . ?
H8CA C8C H8CB 108.4 . . ?
O4C C9C C10C 108.8(3) . . ?
O4C C9C H9CA 109.9 . . ?
C10C C9C H9CA 109.9 . . ?
O4C C9C H9CB 109.9 . . ?
C10C C9C H9CB 109.9 . . ?
H9CA C9C H9CB 108.3 . . ?
O5C C10C C9C 108.6(3) . . ?
O5C C10C H10D 110.0 . . ?
C9C C10C H10D 110.0 . . ?
O5C C10C H10E 110.0 . . ?
C9C C10C H10E 110.0 . . ?
H10D C10C H10E 108.4 . . ?
O5C C11C C12C 107.5(3) . . ?
O5C C11C H11C 110.2 . . ?
C12C C11C H11C 110.2 . . ?
O5C C11C H11D 110.2 . . ?
C12C C11C H11D 110.2 . . ?
H11C C11C H11D 108.5 . . ?
O6C C12C C11C 108.2(4) . . ?
O6C C12C H12C 110.1 . . ?
C11C C12C H12C 110.1 . . ?
O6C C12C H12D 110.1 . . ?
C11C C12C H12D 110.1 . . ?
H12C C12C H12D 108.4 . . ?
C8S O2S C5S 103.9(5) . . ?
C8S' O2S C5S' 112.5(9) . . ?
C8S' O2S K2 128.3(6) . . ?
C8S O2S K2 122.7(4) . . ?
C5S O2S K2 124.3(4) . . ?
C5S' O2S K2 114.3(7) . . ?
C7S C6S C5S 106.6(5) . . ?
C7S C6S C5S' 93.7(6) . . ?
C7S C6S H6SA 110.4 . . ?
C5S C6S H6SA 110.4 . . ?
C7S C6S H6SB 110.4 . . ?
C5S C6S H6SB 110.4 . . ?
H6SA C6S H6SB 108.6 . . ?
C6S C7S C8S 100.3(6) . . ?
C6S C7S C8S' 100.1(7) . . ?
C6S C7S H7SA 111.7 . . ?
C8S C7S H7SA 111.7 . . ?
C6S C7S H7SB 111.7 . . ?
C8S C7S H7SB 111.7 . . ?
H7SA C7S H7SB 109.5 . . ?
C6S C7S H7SC 111.8 . . ?
C8S' C7S H7SC 111.8 . . ?
C6S C7S H7SD 111.8 . . ?
C8S' C7S H7SD 111.8 . . ?
H7SC C7S H7SD 109.5 . . ?
O2S C5S C6S 106.1(6) . . ?
O2S C5S H5SA 110.5 . . ?
C6S C5S H5SA 110.5 . . ?
O2S C5S H5SB 110.5 . . ?
C6S C5S H5SB 110.5 . . ?
H5SA C5S H5SB 108.7 . . ?
O2S C8S C7S 105.1(6) . . ?
O2S C8S H8SA 110.7 . . ?
C7S C8S H8SA 110.7 . . ?
O2S C8S H8SB 110.7 . . ?
C7S C8S H8SB 110.7 . . ?
H8SA C8S H8SB 108.8 . . ?
O2S C8S' C7S 106.9(11) . . ?
O2S C8S' H8SC 110.4 . . ?
C7S C8S' H8SC 110.4 . . ?
O2S C8S' H8SD 110.4 . . ?
C7S C8S' H8SD 110.4 . . ?
H8SC C8S' H8SD 108.6 . . ?
O2S C5S' C6S 88.5(9) . . ?
O2S C5S' H5SC 113.9 . . ?
C6S C5S' H5SC 113.9 . . ?
O2S C5S' H5SD 113.9 . . ?
C6S C5S' H5SD 113.9 . . ?
H5SC C5S' H5SD 111.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 B1 O1 N1 -60.2(3) . . . . ?
O2 B1 O1 N1 60.4(3) . . . . ?
C7 B1 O1 N1 179.0(2) . . . . ?
O3 B1 O2 N2 59.0(3) . . . . ?
O1 B1 O2 N2 -62.0(3) . . . . ?
C7 B1 O2 N2 179.2(2) . . . . ?
O1 B1 O3 N3 57.6(3) . . . . ?
O2 B1 O3 N3 -62.7(3) . . . . ?
C7 B1 O3 N3 177.9(2) . . . . ?
O6 B2 O4 N4 59.1(3) . . . . ?
O5 B2 O4 N4 -62.4(3) . . . . ?
C11 B2 O4 N4 178.6(2) . . . . ?
O6 B2 O5 N5 -61.5(3) . . . . ?
O4 B2 O5 N5 59.8(3) . . . . ?
C11 B2 O5 N5 178.2(2) . . . . ?
O5 B2 O6 N6 58.6(3) . . . . ?
O4 B2 O6 N6 -62.2(3) . . . . ?
C11 B2 O6 N6 178.9(2) . . . . ?
B1 O1 N1 C1 -176.5(3) . . . . ?
B1 O1 N1 Fe1 3.8(3) . . . . ?
B1 O2 N2 C2 179.7(3) . . . . ?
B1 O2 N2 Fe1 0.7(3) . . . . ?
B1 O3 N3 C3 -176.8(3) . . . . ?
B1 O3 N3 Fe1 2.6(3) . . . . ?
B2 O4 N4 C4 178.0(2) . . . . ?
B2 O4 N4 Fe1 0.5(3) . . . . ?
B2 O5 N5 C5 -177.4(2) . . . . ?
B2 O5 N5 Fe1 4.2(3) . . . . ?
B2 O6 N6 C6 -179.7(2) . . . . ?
B2 O6 N6 Fe1 3.0(3) . . . . ?
O1 N1 C1 C4 179.1(2) . . . . ?
Fe1 N1 C1 C4 -1.2(3) . . . . ?
O1 N1 C1 Cl1 2.0(4) . . . . ?
Fe1 N1 C1 Cl1 -178.34(16) . . . . ?
O2 N2 C2 C5 -179.2(2) . . . . ?
Fe1 N2 C2 C5 -0.1(3) . . . . ?
O2 N2 C2 Cl2 1.7(4) . . . . ?
Fe1 N2 C2 Cl2 -179.29(15) . . . . ?
O3 N3 C3 C6 -179.7(2) . . . . ?
Fe1 N3 C3 C6 0.9(3) . . . . ?
O3 N3 C3 Cl3 0.6(4) . . . . ?
Fe1 N3 C3 Cl3 -178.86(15) . . . . ?
O4 N4 C4 C1 180.0(2) . . . . ?
Fe1 N4 C4 C1 -2.3(3) . . . . ?
O4 N4 C4 Cl4 -2.1(4) . . . . ?
Fe1 N4 C4 Cl4 175.68(15) . . . . ?
N1 C1 C4 N4 2.2(4) . . . . ?
Cl1 C1 C4 N4 179.4(2) . . . . ?
N1 C1 C4 Cl4 -175.8(2) . . . . ?
Cl1 C1 C4 Cl4 1.4(4) . . . . ?
O5 N5 C5 C2 -179.0(2) . . . . ?
Fe1 N5 C5 C2 -0.5(3) . . . . ?
O5 N5 C5 Cl5 -0.2(4) . . . . ?
Fe1 N5 C5 Cl5 178.29(16) . . . . ?
N2 C2 C5 N5 0.4(4) . . . . ?
Cl2 C2 C5 N5 179.6(2) . . . . ?
N2 C2 C5 Cl5 -178.4(2) . . . . ?
Cl2 C2 C5 Cl5 0.8(4) . . . . ?
O6 N6 C6 C3 -179.9(2) . . . . ?
Fe1 N6 C6 C3 -2.4(3) . . . . ?
O6 N6 C6 Cl6 -1.5(4) . . . . ?
Fe1 N6 C6 Cl6 175.97(15) . . . . ?
N3 C3 C6 N6 1.0(4) . . . . ?
Cl3 C3 C6 N6 -179.3(2) . . . . ?
N3 C3 C6 Cl6 -177.4(2) . . . . ?
Cl3 C3 C6 Cl6 2.3(4) . . . . ?
O3 B1 C7 C8' -179.4(6) . . . . ?
O1 B1 C7 C8' -58.5(7) . . . . ?
O2 B1 C7 C8' 60.5(7) . . . . ?
O3 B1 C7 C8 -139.6(3) . . . . ?
O1 B1 C7 C8 -18.6(4) . . . . ?
O2 B1 C7 C8 100.3(4) . . . . ?
O6 B2 C11 C12' -52.8(6) . . . . ?
O5 B2 C11 C12' 68.2(6) . . . . ?
O4 B2 C11 C12' -172.9(6) . . . . ?
O6 B2 C11 C12 -75.9(4) . . . . ?
O5 B2 C11 C12 45.1(4) . . . . ?
O4 B2 C11 C12 164.0(3) . . . . ?
B1 C7 C8 C9 -176.0(4) . . . . ?
C7 C8 C9 C10 70.1(6) . . . . ?
B2 C11 C12 C13 -171.7(4) . . . . ?
C11 C12 C13 C14 -63.1(7) . . . . ?
B1 C7 C8' C9' -171.4(6) . . . . ?
C7 C8' C9' C10' -178.3(9) . . . . ?
B2 C11 C12' C13' 173.0(9) . . . . ?
C11 C12' C13' C14' 50.2(16) . . . . ?
C2C O1C C1C C6C 178.4(3) . . . 2_567 ?
K1 O1C C1C C6C 49.8(3) . . . 2_567 ?
C1C O1C C2C C3C 177.0(3) . . . . ?
K1 O1C C2C C3C -53.3(4) . . . . ?
C4C O2C C3C C2C 179.9(3) . . . . ?
K1 O2C C3C C2C -48.5(3) . . . . ?
O1C C2C C3C O2C 69.4(4) . . . . ?
C3C O2C C4C C5C -176.3(3) . . . . ?
K1 O2C C4C C5C 52.1(3) . . . . ?
C6C O3C C5C C4C -176.7(3) . . . . ?
K1 O3C C5C C4C 47.2(3) . . . . ?
O2C C4C C5C O3C -66.1(3) . . . . ?
C5C O3C C6C C1C 175.0(3) . . . 2_567 ?
K1 O3C C6C C1C -49.0(3) . . . 2_567 ?
C2S C1S O1S C4S -20.2(7) . . . . ?
C2S C1S O1S K1 127.7(5) . . . . ?
O1S C1S C2S C3S 31.2(6) . . . . ?
C2S' C1S O1S' C4S -28.9(11) . . . . ?
C2S' C1S O1S' K1 -162.5(10) . . . . ?
O1S' C1S C2S' C3S -0.1(14) . . . . ?
C1S C2S' C3S C4S 27.7(14) . . . . ?
C1S C2S C3S C4S -29.9(6) . . . . ?
C1S O1S' C4S C3S 45.1(9) . . . . ?
K1 O1S' C4S C3S 178.7(7) . . . . ?
C1S O1S C4S C3S -0.8(7) . . . . ?
K1 O1S C4S C3S -152.7(4) . . . . ?
C2S' C3S C4S O1S' -46.8(13) . . . . ?
C2S C3S C4S O1S 18.8(7) . . . . ?
C9C O4C C8C C7C -175.0(3) . . . . ?
K2 O4C C8C C7C 50.3(4) . . . . ?
O6C C7C C8C O4C -66.1(4) 2_746 . . . ?
C8C O4C C9C C10C 178.8(3) . . . . ?
K2 O4C C9C C10C -47.1(3) . . . . ?
C11C O5C C10C C9C 178.8(3) . . . . ?
K2 O5C C10C C9C -51.2(3) . . . . ?
O4C C9C C10C O5C 65.8(4) . . . . ?
C10C O5C C11C C12C -179.6(4) . . . . ?
K2 O5C C11C C12C 50.6(4) . . . . ?
C7C O6C C12C C11C -176.3(4) 2_746 . . . ?
K2 O6C C12C C11C 50.7(4) . . . . ?
O5C C11C C12C O6C -67.9(5) . . . . ?
C5S C6S C7S C8S 25.1(8) . . . . ?
C5S' C6S C7S C8S' -55.7(9) . . . . ?
C8S O2S C5S C6S -24.3(9) . . . . ?
K2 O2S C5S C6S -171.6(5) . . . . ?
C7S C6S C5S O2S -1.6(9) . . . . ?
C5S O2S C8S C7S 41.3(9) . . . . ?
K2 O2S C8S C7S -170.7(4) . . . . ?
C6S C7S C8S O2S -41.2(8) . . . . ?
C5S' O2S C8S' C7S 4.9(13) . . . . ?
K2 O2S C8S' C7S 158.4(5) . . . . ?
C6S C7S C8S' O2S 37.6(11) . . . . ?
C8S' O2S C5S' C6S -35.5(10) . . . . ?
K2 O2S C5S' C6S 167.1(4) . . . . ?
C7S C6S C5S' O2S 54.4(6) . . . . ?

_refine_diff_density_max         3.247
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.097

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_Fe1disorder
_database_code_depnum_ccdc_archive 'CCDC 1568418'
_audit_update_record             
;
2017-08-11 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H18 B2 Cl6 Fe N6 O6, C20 H40 K O8'
_chemical_formula_sum            'C34 H58 B2 Cl6 Fe K N6 O14'
_chemical_formula_weight         1104.13

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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 '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                   12.1407(14)
_cell_length_b                   12.3264(15)
_cell_length_c                   18.962(2)
_cell_angle_alpha                76.882(2)
_cell_angle_beta                 79.997(2)
_cell_angle_gamma                62.072(2)
_cell_volume                     2434.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6664
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             1146
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.790
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5440
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX2 DUO CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97386
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14192
_reflns_number_gt                11270
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'APEX2 (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0930P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14192
_refine_ls_number_parameters     634
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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
Fe1' Fe 0.6786(19) 0.1746(12) 0.7373(6) 0.017(2) Uani 0.093(14) 1 d . . P . .
Fe13 Fe 0.6614(4) 0.1342(7) 0.75406(19) 0.0183(7) Uani 0.384(16) 1 d . . P . .
Fe12 Fe 0.6388(8) 0.1740(7) 0.7463(2) 0.0259(8) Uani 0.521(19) 1 d . . P . .
Cl1 Cl 1.01023(7) -0.09730(8) 0.64245(5) 0.0534(2) Uani 1 1 d . . . . .
Cl2 Cl 0.53085(6) 0.51951(6) 0.59170(3) 0.03468(14) Uani 1 1 d . . . . .
Cl3 Cl 0.37275(8) 0.01789(8) 0.76457(4) 0.04695(19) Uani 1 1 d . . . . .
Cl4 Cl 1.05279(6) -0.05601(7) 0.79849(4) 0.04608(18) Uani 1 1 d . . . . .
Cl5 Cl 0.56701(10) 0.55103(6) 0.75104(4) 0.0545(2) Uani 1 1 d . . . . .
Cl6 Cl 0.41930(7) 0.04007(7) 0.92385(3) 0.03776(15) Uani 1 1 d . . . . .
B1 B 0.6161(3) 0.1293(3) 0.59771(14) 0.0284(5) Uani 1 1 d . . . . .
B2 B 0.6903(2) 0.1918(2) 0.89680(14) 0.0244(4) Uani 1 1 d . . . . .
O1 O 0.75003(17) 0.04635(16) 0.61508(9) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.58740(17) 0.26329(16) 0.59458(9) 0.0291(3) Uani 1 1 d . . . . .
O3 O 0.52993(17) 0.09621(17) 0.65451(10) 0.0305(4) Uani 1 1 d . . . . .
O4 O 0.81432(15) 0.10335(16) 0.86483(9) 0.0276(3) Uani 1 1 d . . . . .
O5 O 0.64418(17) 0.31623(15) 0.84759(9) 0.0280(3) Uani 1 1 d . . . . .
O6 O 0.59750(16) 0.14088(16) 0.90617(9) 0.0273(3) Uani 1 1 d . . . . .
N1 N 0.77632(19) 0.05529(18) 0.68010(11) 0.0265(4) Uani 1 1 d . . . . .
N2 N 0.59894(19) 0.28679(18) 0.65916(10) 0.0260(4) Uani 1 1 d . . . . .
N3 N 0.54155(19) 0.10383(19) 0.72350(11) 0.0283(4) Uani 1 1 d . . . . .
N4 N 0.80674(18) 0.08118(18) 0.79898(10) 0.0249(4) Uani 1 1 d . . . . .
N5 N 0.62809(18) 0.31114(18) 0.77930(10) 0.0248(4) Uani 1 1 d . . . . .
N6 N 0.57216(18) 0.12593(18) 0.84262(11) 0.0254(4) Uani 1 1 d . . . . .
C1 C 0.8906(2) -0.0077(2) 0.69748(13) 0.0291(5) Uani 1 1 d . . . . .
C2 C 0.5769(2) 0.3992(2) 0.66220(12) 0.0270(4) Uani 1 1 d . . . . .
C3 C 0.4737(2) 0.0706(2) 0.77622(13) 0.0271(4) Uani 1 1 d . . . . .
C4 C 0.9092(2) 0.0090(2) 0.76592(13) 0.0279(4) Uani 1 1 d . . . . .
C5 C 0.5936(2) 0.4129(2) 0.73221(13) 0.0286(4) Uani 1 1 d . . . . .
C6 C 0.4921(2) 0.0825(2) 0.84571(13) 0.0262(4) Uani 1 1 d . . . . .
C7 C 0.5981(3) 0.1123(3) 0.52093(15) 0.0408(6) Uani 1 1 d . . . . .
H7A H 0.5437 0.1927 0.4949 0.049 Uiso 0.668(3) 1 d R U P A 1
H7B H 0.5571 0.0589 0.5281 0.049 Uiso 0.668(3) 1 d R U P A 1
H7C H 0.5114 0.1632 0.5124 0.049 Uiso 0.332(3) 1 d R U P A 2
H7D H 0.6137 0.0273 0.5249 0.049 Uiso 0.332(3) 1 d R U P A 2
C11 C 0.7095(2) 0.2077(2) 0.97324(13) 0.0313(5) Uani 1 1 d . . . . .
H11A H 0.7197 0.1316 1.0087 0.038 Uiso 1 1 calc R U . A 1
H11B H 0.7875 0.2164 0.9696 0.038 Uiso 1 1 calc R U . A 1
C8 C 0.7262(4) 0.0522(4) 0.4730(2) 0.0377(8) Uani 0.668(3) 1 d . . P A 1
H8A H 0.7718 0.1025 0.4687 0.045 Uiso 0.668(3) 1 calc R U P A 1
H8B H 0.7786 -0.0327 0.4980 0.045 Uiso 0.668(3) 1 calc R U P A 1
C9 C 0.7076(4) 0.0446(4) 0.3970(2) 0.0398(8) Uani 0.668(3) 1 d . . P A 1
H9A H 0.7892 -0.0083 0.3735 0.048 Uiso 0.668(3) 1 calc R U P A 1
H9B H 0.6518 0.0049 0.4010 0.048 Uiso 0.668(3) 1 calc R U P A 1
C10 C 0.6522(5) 0.1703(5) 0.3509(3) 0.0414(9) Uani 0.668(3) 1 d . . P A 1
H10A H 0.6429 0.1588 0.3043 0.062 Uiso 0.668(3) 1 d R U P A 1
H10B H 0.5728 0.2271 0.3707 0.062 Uiso 0.668(3) 1 d R U P A 1
H10C H 0.7111 0.2036 0.3457 0.062 Uiso 0.668(3) 1 d R U P A 1
C12 C 0.5981(5) 0.3233(4) 1.0021(3) 0.0352(10) Uani 0.668(3) 1 d . . P A 1
H12A H 0.5823 0.3956 0.9644 0.042 Uiso 0.668(3) 1 d R U P A 1
H12B H 0.5226 0.3122 1.0124 0.042 Uiso 0.668(3) 1 d R U P A 1
C13 C 0.6290(6) 0.3474(5) 1.0709(3) 0.0496(10) Uani 0.668(3) 1 d . . P A 1
H13A H 0.7055 0.3597 1.0597 0.059 Uiso 0.668(3) 1 calc R U P A 1
H13B H 0.5596 0.4250 1.0851 0.059 Uiso 0.668(3) 1 calc R U P A 1
C14 C 0.6487(6) 0.2433(5) 1.1331(3) 0.0556(11) Uani 0.668(3) 1 d . . P A 1
H14A H 0.6679 0.2631 1.1753 0.083 Uiso 0.668(3) 1 calc R U P A 1
H14B H 0.5726 0.2318 1.1452 0.083 Uiso 0.668(3) 1 calc R U P A 1
H14C H 0.7185 0.1665 1.1198 0.083 Uiso 0.668(3) 1 calc R U P A 1
C8' C 0.6663(8) 0.1356(9) 0.4605(4) 0.0377(8) Uani 0.332(3) 1 d . . P A 2
H8'A H 0.7536 0.0763 0.4648 0.045 Uiso 0.332(3) 1 d R U P A 2
H8'B H 0.6595 0.2180 0.4581 0.045 Uiso 0.332(3) 1 d R U P A 2
C9' C 0.6258(9) 0.1340(9) 0.3887(5) 0.0398(8) Uani 0.332(3) 1 d . . P A 2
H9'A H 0.6517 0.0478 0.3856 0.048 Uiso 0.332(3) 1 d R U P A 2
H9'B H 0.5353 0.1773 0.3895 0.048 Uiso 0.332(3) 1 d R U P A 2
C10' C 0.6982(11) 0.1541(10) 0.3269(5) 0.0414(9) Uani 0.332(3) 1 d . . P A 2
H10F H 0.6652 0.1513 0.2841 0.062 Uiso 0.332(3) 1 calc R U P A 2
H10G H 0.6958 0.2359 0.3226 0.062 Uiso 0.332(3) 1 calc R U P A 2
H10H H 0.7847 0.0893 0.3304 0.062 Uiso 0.332(3) 1 calc R U P A 2
C12' C 0.5951(11) 0.2790(9) 1.0168(6) 0.0352(10) Uani 0.332(3) 1 d . . P A 2
H12E H 0.5368 0.2432 1.0179 0.042 Uiso 0.332(3) 1 calc R U P A 2
H12F H 0.5565 0.3649 0.9894 0.042 Uiso 0.332(3) 1 calc R U P A 2
C13' C 0.5985(11) 0.2895(11) 1.0923(5) 0.0496(10) Uani 0.332(3) 1 d . . P A 2
H13C H 0.5151 0.3518 1.1085 0.059 Uiso 0.332(3) 1 calc R U P A 2
H13D H 0.6137 0.2084 1.1235 0.059 Uiso 0.332(3) 1 calc R U P A 2
C14' C 0.6930(11) 0.3251(11) 1.1045(6) 0.0556(11) Uani 0.332(3) 1 d . . P A 2
H14D H 0.6876 0.3295 1.1560 0.083 Uiso 0.332(3) 1 calc R U P A 2
H14E H 0.7766 0.2628 1.0903 0.083 Uiso 0.332(3) 1 calc R U P A 2
H14F H 0.6777 0.4067 1.0753 0.083 Uiso 0.332(3) 1 calc R U P A 2
K1 K 0.0000 0.5000 1.0000 0.02871(15) Uani 1 2 d S . P . .
O1C O -0.18483(18) 0.62443(17) 0.90024(11) 0.0369(4) Uani 1 1 d . . . . .
O2C O -0.07316(18) 0.36099(17) 0.93844(11) 0.0365(4) Uani 1 1 d . . . . .
O3C O 0.14204(17) 0.24367(16) 1.01420(11) 0.0340(4) Uani 1 1 d . . . . .
C1C C -0.2742(3) 0.7453(3) 0.91309(17) 0.0412(6) Uani 1 1 d . . . . .
H1CA H -0.3288 0.7390 0.9576 0.049 Uiso 1 1 calc R U . . .
H1CB H -0.3274 0.7895 0.8718 0.049 Uiso 1 1 calc R U . . .
C2C C -0.2415(3) 0.5506(3) 0.8932(2) 0.0478(7) Uani 1 1 d . . . . .
H2CA H -0.2991 0.5930 0.8538 0.057 Uiso 1 1 calc R U . . .
H2CB H -0.2904 0.5376 0.9390 0.057 Uiso 1 1 calc R U . . .
C3C C -0.1412(3) 0.4282(3) 0.87592(18) 0.0448(7) Uani 1 1 d . . . . .
H3CA H -0.1787 0.3804 0.8625 0.054 Uiso 1 1 calc R U . . .
H3CB H -0.0844 0.4416 0.8344 0.054 Uiso 1 1 calc R U . . .
C4C C 0.0246(3) 0.2427(3) 0.92756(17) 0.0405(6) Uani 1 1 d . . . . .
H4CA H 0.0875 0.2526 0.8893 0.049 Uiso 1 1 calc R U . . .
H4CB H -0.0091 0.1934 0.9121 0.049 Uiso 1 1 calc R U . . .
C5C C 0.0837(3) 0.1775(2) 0.99785(17) 0.0387(6) Uani 1 1 d . . . . .
H5CA H 0.0192 0.1746 1.0371 0.046 Uiso 1 1 calc R U . . .
H5CB H 0.1463 0.0910 0.9936 0.046 Uiso 1 1 calc R U . . .
C6C C 0.2069(3) 0.1848(2) 1.07815(16) 0.0381(6) Uani 1 1 d . . . . .
H6CA H 0.2672 0.0974 1.0742 0.046 Uiso 1 1 calc R U . . .
H6CB H 0.1471 0.1846 1.1209 0.046 Uiso 1 1 calc R U . . .
C1S C 0.2798(4) 0.4004(4) 0.8669(2) 0.0728(14) Uani 1 1 d . . . . .
H1SA H 0.2877 0.3202 0.8967 0.087 Uiso 0.718(6) 1 d R U P B 1
H1SC H 0.3493 0.4149 0.8759 0.087 Uiso 0.718(6) 1 d R U P B 1
H1SB H 0.3425 0.3820 0.9006 0.087 Uiso 0.282(6) 1 d R U P B 2
H1SD H 0.2714 0.3238 0.8682 0.087 Uiso 0.282(6) 1 d R U P B 2
O1S O 0.1702(4) 0.5026(4) 0.8878(2) 0.0521(11) Uani 0.718(6) 1 d . . P B 1
C2S C 0.2827(4) 0.3976(5) 0.7918(3) 0.0471(10) Uani 0.718(6) 1 d . . P B 1
H2SA H 0.2389 0.3511 0.7844 0.057 Uiso 0.718(6) 1 calc R U P B 1
H2SB H 0.3696 0.3601 0.7697 0.057 Uiso 0.718(6) 1 calc R U P B 1
O1S' O 0.1314(11) 0.4830(10) 0.8713(6) 0.0521(11) Uani 0.282(6) 1 d . . P B 2
C2S' C 0.3134(11) 0.4482(12) 0.7947(7) 0.0471(10) Uani 0.282(6) 1 d . . P B 2
H2SC H 0.3722 0.4819 0.7969 0.057 Uiso 0.282(6) 1 calc R U P B 2
H2SD H 0.3570 0.3793 0.7662 0.057 Uiso 0.282(6) 1 calc R U P B 2
C3S C 0.2116(4) 0.5400(4) 0.7599(2) 0.0694(12) Uani 1 1 d . . . . .
H3SA H 0.2700 0.5778 0.7449 0.083 Uiso 0.718(6) 1 calc R U P B 1
H3SB H 0.1662 0.5532 0.7178 0.083 Uiso 0.718(6) 1 calc R U P B 1
H3SC H 0.1771 0.5054 0.7322 0.083 Uiso 0.282(6) 1 calc R U P B 2
H3SD H 0.2326 0.6035 0.7267 0.083 Uiso 0.282(6) 1 calc R U P B 2
C4S C 0.1224(4) 0.5932(3) 0.8226(2) 0.0708(13) Uani 1 1 d . . . . .
H4SA H 0.1183 0.6740 0.8260 0.085 Uiso 1 1 calc R U . B 1
H4SB H 0.0374 0.6065 0.8162 0.085 Uiso 1 1 calc R U . B 1
K2 K 1.0000 -0.5000 0.5000 0.03233(16) Uani 1 2 d S . P D .
O4C O 0.84274(18) -0.61218(18) 0.51880(12) 0.0395(4) Uani 1 1 d . . . . .
O5C O 0.82765(18) -0.42820(19) 0.39725(12) 0.0414(5) Uani 1 1 d . . . . .
O6C O 0.95171(19) -0.2852(2) 0.39759(13) 0.0456(5) Uani 1 1 d . . . . .
C7C C 0.9463(3) -0.7439(3) 0.6220(2) 0.0523(9) Uani 1 1 d . . . . .
H7CA H 0.8809 -0.6840 0.6518 0.063 Uiso 1 1 calc R U . . .
H7CB H 0.9743 -0.8286 0.6510 0.063 Uiso 1 1 calc R U . . .
C8C C 0.8947(3) -0.7373(3) 0.5544(2) 0.0473(8) Uani 1 1 d . . . . .
H8CA H 0.9620 -0.7909 0.5222 0.057 Uiso 1 1 calc R U . . .
H8CB H 0.8295 -0.7669 0.5666 0.057 Uiso 1 1 calc R U . . .
C9C C 0.7822(3) -0.5947(3) 0.45719(18) 0.0403(6) Uani 1 1 d . . . . .
H9CA H 0.7150 -0.6213 0.4714 0.048 Uiso 1 1 calc R U . . .
H9CB H 0.8428 -0.6456 0.4215 0.048 Uiso 1 1 calc R U . . .
C10C C 0.7281(3) -0.4598(3) 0.42412(17) 0.0388(6) Uani 1 1 d . . . . .
H10D H 0.6772 -0.4440 0.3840 0.047 Uiso 1 1 calc R U . . .
H10E H 0.6734 -0.4083 0.4611 0.047 Uiso 1 1 calc R U . . .
C11C C 0.7828(3) -0.3018(3) 0.3638(2) 0.0534(9) Uani 1 1 d . . . . .
H11C H 0.7283 -0.2468 0.3992 0.064 Uiso 1 1 calc R U . . .
H11D H 0.7335 -0.2852 0.3228 0.064 Uiso 1 1 calc R U . . .
C12C C 0.8945(3) -0.2773(4) 0.3369(2) 0.0577(10) Uani 1 1 d . . . . .
H12C H 0.9543 -0.3396 0.3065 0.069 Uiso 1 1 calc R U . . .
H12D H 0.8679 -0.1934 0.3069 0.069 Uiso 1 1 calc R U . . .
O2S O 0.8521(3) -0.3670(3) 0.6036(2) 0.0836(10) Uani 1 1 d . . . . .
C6S C 0.6808(5) -0.2225(5) 0.6628(4) 0.098(2) Uani 1 1 d . . . . .
H6SA H 0.6434 -0.1318 0.6443 0.118 Uiso 1 1 calc R U . C 1
H6SB H 0.6179 -0.2414 0.6968 0.118 Uiso 1 1 calc R U . C 1
C7S C 0.7918(6) -0.2607(5) 0.6993(3) 0.0810(15) Uani 1 1 d . . . . .
H7SA H 0.8019 -0.3291 0.7408 0.097 Uiso 0.630(5) 1 calc R U P D 1
H7SB H 0.7910 -0.1902 0.7164 0.097 Uiso 0.630(5) 1 calc R U P D 1
H7SC H 0.7749 -0.2718 0.7528 0.097 Uiso 0.370(5) 1 calc R U P D 2
H7SD H 0.8278 -0.2009 0.6835 0.097 Uiso 0.370(5) 1 calc R U P D 2
C5S C 0.7203(7) -0.2931(7) 0.6016(5) 0.0718(17) Uani 0.630(5) 1 d . . P D 1
H5SA H 0.6777 -0.3466 0.6078 0.086 Uiso 0.630(5) 1 calc R U P D 1
H5SB H 0.7000 -0.2354 0.5548 0.086 Uiso 0.630(5) 1 calc R U P D 1
C8S C 0.8897(6) -0.3033(8) 0.6394(4) 0.0679(15) Uani 0.630(5) 1 d . . P D 1
H8SA H 0.8953 -0.2314 0.6058 0.081 Uiso 0.630(5) 1 calc R U P D 1
H8SB H 0.9722 -0.3593 0.6587 0.081 Uiso 0.630(5) 1 calc R U P D 1
C8S' C 0.8745(11) -0.3828(13) 0.6735(7) 0.0679(15) Uani 0.370(5) 1 d . . P D 2
H8SC H 0.9635 -0.4060 0.6770 0.081 Uiso 0.370(5) 1 calc R U P D 2
H8SD H 0.8550 -0.4495 0.7035 0.081 Uiso 0.370(5) 1 calc R U P D 2
C5S' C 0.7626(11) -0.2296(12) 0.5731(8) 0.0718(17) Uani 0.370(5) 1 d . . P D 2
H5SC H 0.7124 -0.2209 0.5343 0.086 Uiso 0.370(5) 1 calc R U P D 2
H5SD H 0.8033 -0.1737 0.5588 0.086 Uiso 0.370(5) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1' Fe13 0.63(2) . ?
Fe1' N5 1.820(10) . ?
Fe1' N2 1.833(11) . ?
Fe1' N1 1.842(11) . ?
Fe1' N4 1.859(12) . ?
Fe1' N3 2.28(2) . ?
Fe1' N6 2.30(2) . ?
Fe13 N6 1.844(4) . ?
Fe13 N4 1.859(4) . ?
Fe13 N3 1.870(4) . ?
Fe13 N1 1.878(4) . ?
Fe13 N5 2.174(6) . ?
Fe13 N2 2.225(7) . ?
Fe12 N2 1.872(7) . ?
Fe12 N5 1.874(6) . ?
Fe12 N3 1.906(6) . ?
Fe12 N6 1.945(6) . ?
Fe12 N1 2.079(7) . ?
Fe12 N4 2.113(7) . ?
Cl1 C1 1.706(2) . ?
Cl2 C2 1.698(2) . ?
Cl3 C3 1.696(2) . ?
Cl4 C4 1.704(2) . ?
Cl5 C5 1.689(2) . ?
Cl6 C6 1.696(2) . ?
B1 O3 1.493(3) . ?
B1 O1 1.508(3) . ?
B1 O2 1.509(3) . ?
B1 C7 1.582(4) . ?
B2 O6 1.495(3) . ?
B2 O5 1.505(3) . ?
B2 O4 1.506(3) . ?
B2 C11 1.576(3) . ?
O1 N1 1.366(3) . ?
O2 N2 1.364(2) . ?
O3 N3 1.368(3) . ?
O4 N4 1.364(2) . ?
O5 N5 1.362(2) . ?
O6 N6 1.365(2) . ?
N1 C1 1.292(3) . ?
N2 C2 1.295(3) . ?
N3 C3 1.300(3) . ?
N4 C4 1.295(3) . ?
N5 C5 1.294(3) . ?
N6 C6 1.299(3) . ?
C1 C4 1.429(3) . ?
C2 C5 1.435(3) . ?
C3 C6 1.424(3) . ?
C7 C8' 1.352(9) . ?
C7 C8 1.591(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9601 . ?
C7 H7D 0.9599 . ?
C11 C12' 1.473(12) . ?
C11 C12 1.566(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 C9 1.526(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.493(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9602 . ?
C10 H10B 0.9599 . ?
C10 H10C 0.9599 . ?
C12 C13 1.542(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9701 . ?
C13 C14 1.490(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8' C9' 1.532(11) . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C9' C10' 1.386(13) . ?
C9' H9'A 0.9698 . ?
C9' H9'B 0.9700 . ?
C10' H10F 0.9800 . ?
C10' H10G 0.9800 . ?
C10' H10H 0.9800 . ?
C12' C13' 1.477(14) . ?
C12' H12E 0.9900 . ?
C12' H12F 0.9900 . ?
C13' C14' 1.473(17) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
K1 O1S' 2.667(10) . ?
K1 O1S' 2.667(10) 2_567 ?
K1 O1S 2.701(4) 2_567 ?
K1 O1S 2.701(4) . ?
K1 O3C 2.7750(18) 2_567 ?
K1 O3C 2.7751(18) . ?
K1 O2C 2.789(2) . ?
K1 O2C 2.789(2) 2_567 ?
K1 O1C 2.8107(19) 2_567 ?
K1 O1C 2.8107(19) . ?
O1C C2C 1.412(4) . ?
O1C C1C 1.420(3) . ?
O2C C4C 1.417(3) . ?
O2C C3C 1.424(3) . ?
O3C C5C 1.412(3) . ?
O3C C6C 1.419(3) . ?
C1C C6C 1.486(4) 2_567 ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C C3C 1.493(5) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C C5C 1.497(4) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C C1C 1.486(4) 2_567 ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C1S O1S 1.410(5) . ?
C1S C2S 1.427(7) . ?
C1S C2S' 1.434(13) . ?
C1S O1S' 1.599(12) . ?
C1S H1SA 0.9900 . ?
C1S H1SC 0.9899 . ?
C1S H1SB 0.9901 . ?
C1S H1SD 0.9900 . ?
O1S C4S 1.460(6) . ?
C2S C3S 1.572(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
O1S' C4S 1.427(11) . ?
C2S' C3S 1.370(12) . ?
C2S' H2SC 0.9900 . ?
C2S' H2SD 0.9900 . ?
C3S C4S 1.502(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S H3SC 0.9900 . ?
C3S H3SD 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
K2 O2S 2.692(3) 2_746 ?
K2 O2S 2.692(3) . ?
K2 O4C 2.7744(19) 2_746 ?
K2 O4C 2.7744(19) . ?
K2 O6C 2.781(2) 2_746 ?
K2 O6C 2.781(2) . ?
K2 O5C 2.803(2) . ?
K2 O5C 2.803(2) 2_746 ?
O4C C9C 1.409(4) . ?
O4C C8C 1.413(3) . ?
O5C C11C 1.415(4) . ?
O5C C10C 1.418(3) . ?
O6C C12C 1.408(4) . ?
O6C C7C 1.413(3) 2_746 ?
C7C O6C 1.413(3) 2_746 ?
C7C C8C 1.493(5) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C C10C 1.495(4) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C10C H10D 0.9900 . ?
C10C H10E 0.9900 . ?
C11C C12C 1.505(5) . ?
C11C H11C 0.9900 . ?
C11C H11D 0.9900 . ?
C12C H12C 0.9900 . ?
C12C H12D 0.9900 . ?
O2S C8S' 1.352(13) . ?
O2S C8S 1.404(8) . ?
O2S C5S 1.426(7) . ?
O2S C5S' 1.561(13) . ?
C6S C7S 1.449(8) . ?
C6S C5S 1.486(9) . ?
C6S C5S' 1.814(16) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.483(8) . ?
C7S C8S' 1.503(13) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S H7SC 0.9900 . ?
C7S H7SD 0.9900 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S' H8SC 0.9900 . ?
C8S' H8SD 0.9900 . ?
C5S' H5SC 0.9900 . ?
C5S' H5SD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe13 Fe1' N5 116.5(16) . . ?
Fe13 Fe1' N2 121.3(19) . . ?
N5 Fe1' N2 85.0(5) . . ?
Fe13 Fe1' N1 83.6(11) . . ?
N5 Fe1' N1 158.1(15) . . ?
N2 Fe1' N1 91.8(4) . . ?
Fe13 Fe1' N4 80.3(12) . . ?
N5 Fe1' N4 91.3(4) . . ?
N2 Fe1' N4 157.3(15) . . ?
N1 Fe1' N4 83.3(6) . . ?
Fe13 Fe1' N3 42.6(12) . . ?
N5 Fe1' N3 121.6(10) . . ?
N2 Fe1' N3 79.1(6) . . ?
N1 Fe1' N3 78.8(5) . . ?
N4 Fe1' N3 121.2(9) . . ?
Fe13 Fe1' N6 37.4(10) . . ?
N5 Fe1' N6 79.2(5) . . ?
N2 Fe1' N6 122.7(10) . . ?
N1 Fe1' N6 120.1(9) . . ?
N4 Fe1' N6 78.3(5) . . ?
N3 Fe1' N6 64.4(7) . . ?
Fe1' Fe13 N6 130.7(11) . . ?
Fe1' Fe13 N4 80.3(14) . . ?
N6 Fe13 N4 91.37(19) . . ?
Fe1' Fe13 N3 124.3(13) . . ?
N6 Fe13 N3 82.36(18) . . ?
N4 Fe13 N3 151.7(5) . . ?
Fe1' Fe13 N1 77.0(12) . . ?
N6 Fe13 N1 150.3(5) . . ?
N4 Fe13 N1 82.3(2) . . ?
N3 Fe13 N1 89.55(15) . . ?
Fe1' Fe13 N5 48.5(11) . . ?
N6 Fe13 N5 82.21(17) . . ?
N4 Fe13 N5 81.03(15) . . ?
N3 Fe13 N5 124.9(3) . . ?
N1 Fe13 N5 124.9(3) . . ?
Fe1' Fe13 N2 44.7(13) . . ?
N6 Fe13 N2 126.4(3) . . ?
N4 Fe13 N2 124.6(3) . . ?
N3 Fe13 N2 79.89(19) . . ?
N1 Fe13 N2 79.56(17) . . ?
N5 Fe13 N2 68.3(2) . . ?
N2 Fe12 N5 82.4(3) . . ?
N2 Fe12 N3 88.8(2) . . ?
N5 Fe12 N3 143.4(5) . . ?
N2 Fe12 N6 144.5(5) . . ?
N5 Fe12 N6 87.99(16) . . ?
N3 Fe12 N6 78.8(3) . . ?
N2 Fe12 N1 83.6(2) . . ?
N5 Fe12 N1 130.8(4) . . ?
N3 Fe12 N1 82.86(18) . . ?
N6 Fe12 N1 126.7(4) . . ?
N2 Fe12 N4 130.4(4) . . ?
N5 Fe12 N4 82.3(2) . . ?
N3 Fe12 N4 128.1(4) . . ?
N6 Fe12 N4 81.4(2) . . ?
N1 Fe12 N4 71.8(3) . . ?
O3 B1 O1 110.1(2) . . ?
O3 B1 O2 109.74(19) . . ?
O1 B1 O2 109.2(2) . . ?
O3 B1 C7 109.9(2) . . ?
O1 B1 C7 109.0(2) . . ?
O2 B1 C7 108.8(2) . . ?
O6 B2 O5 110.33(18) . . ?
O6 B2 O4 110.27(18) . . ?
O5 B2 O4 109.25(19) . . ?
O6 B2 C11 109.2(2) . . ?
O5 B2 C11 109.23(19) . . ?
O4 B2 C11 108.50(19) . . ?
N1 O1 B1 113.84(17) . . ?
N2 O2 B1 112.80(17) . . ?
N3 O3 B1 114.31(18) . . ?
N4 O4 B2 112.93(16) . . ?
N5 O5 B2 113.50(16) . . ?
N6 O6 B2 113.87(17) . . ?
C1 N1 O1 117.88(19) . . ?
C1 N1 Fe1' 113.0(5) . . ?
O1 N1 Fe1' 127.3(4) . . ?
C1 N1 Fe13 114.5(2) . . ?
O1 N1 Fe13 127.20(19) . . ?
C1 N1 Fe12 121.0(2) . . ?
O1 N1 Fe12 121.0(2) . . ?
C2 N2 O2 117.73(19) . . ?
C2 N2 Fe1' 112.2(4) . . ?
O2 N2 Fe1' 128.2(3) . . ?
C2 N2 Fe12 115.5(2) . . ?
O2 N2 Fe12 126.8(2) . . ?
C2 N2 Fe13 121.61(19) . . ?
O2 N2 Fe13 120.60(18) . . ?
C3 N3 O3 117.7(2) . . ?
C3 N3 Fe13 114.2(2) . . ?
O3 N3 Fe13 127.45(19) . . ?
C3 N3 Fe12 117.8(2) . . ?
O3 N3 Fe12 124.3(2) . . ?
C3 N3 Fe1' 124.9(4) . . ?
O3 N3 Fe1' 117.4(4) . . ?
C4 N4 O4 117.74(19) . . ?
C4 N4 Fe13 115.6(2) . . ?
O4 N4 Fe13 126.52(17) . . ?
C4 N4 Fe1' 112.4(5) . . ?
O4 N4 Fe1' 127.4(3) . . ?
C4 N4 Fe12 119.9(2) . . ?
O4 N4 Fe12 122.03(18) . . ?
C5 N5 O5 117.92(19) . . ?
C5 N5 Fe1' 112.2(4) . . ?
O5 N5 Fe1' 128.6(4) . . ?
C5 N5 Fe12 114.8(2) . . ?
O5 N5 Fe12 127.1(2) . . ?
C5 N5 Fe13 123.0(2) . . ?
O5 N5 Fe13 119.05(19) . . ?
C6 N6 O6 117.99(19) . . ?
C6 N6 Fe13 115.33(19) . . ?
O6 N6 Fe13 125.69(17) . . ?
C6 N6 Fe12 116.7(2) . . ?
O6 N6 Fe12 125.2(2) . . ?
C6 N6 Fe1' 124.4(4) . . ?
O6 N6 Fe1' 117.6(4) . . ?
N1 C1 C4 113.8(2) . . ?
N1 C1 Cl1 123.5(2) . . ?
C4 C1 Cl1 122.70(19) . . ?
N2 C2 C5 113.0(2) . . ?
N2 C2 Cl2 124.14(18) . . ?
C5 C2 Cl2 122.84(18) . . ?
N3 C3 C6 113.3(2) . . ?
N3 C3 Cl3 124.00(19) . . ?
C6 C3 Cl3 122.67(19) . . ?
N4 C4 C1 113.1(2) . . ?
N4 C4 Cl4 123.97(19) . . ?
C1 C4 Cl4 122.90(18) . . ?
N5 C5 C2 114.0(2) . . ?
N5 C5 Cl5 123.58(18) . . ?
C2 C5 Cl5 122.35(19) . . ?
N6 C6 C3 112.9(2) . . ?
N6 C6 Cl6 124.23(19) . . ?
C3 C6 Cl6 122.83(18) . . ?
C8' C7 B1 121.3(4) . . ?
B1 C7 C8 113.2(3) . . ?
B1 C7 H7A 109.0 . . ?
C8 C7 H7A 109.4 . . ?
B1 C7 H7B 108.8 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.8 . . ?
C8' C7 H7C 107.6 . . ?
B1 C7 H7C 107.0 . . ?
C8' C7 H7D 106.2 . . ?
B1 C7 H7D 107.1 . . ?
H7C C7 H7D 106.8 . . ?
C12' C11 B2 116.1(5) . . ?
C12 C11 B2 113.0(2) . . ?
C12 C11 H11A 109.0 . . ?
B2 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
B2 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C9 C8 C7 112.9(3) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 111.8(4) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 107.4 . . ?
C9 C10 H10B 113.9 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 107.0 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C12 C11 111.4(4) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 112.7(4) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C8' C9' 115.5(8) . . ?
C7 C8' H8'A 109.1 . . ?
C9' C8' H8'A 109.3 . . ?
C7 C8' H8'B 107.8 . . ?
C9' C8' H8'B 107.3 . . ?
H8'A C8' H8'B 107.6 . . ?
C10' C9' C8' 115.5(9) . . ?
C10' C9' H9'A 94.8 . . ?
C8' C9' H9'A 107.6 . . ?
C10' C9' H9'B 120.0 . . ?
C8' C9' H9'B 109.3 . . ?
H9'A C9' H9'B 107.8 . . ?
C9' C10' H10F 109.5 . . ?
C9' C10' H10G 109.5 . . ?
H10F C10' H10G 109.5 . . ?
C9' C10' H10H 109.5 . . ?
H10F C10' H10H 109.5 . . ?
H10G C10' H10H 109.5 . . ?
C11 C12' C13' 121.6(9) . . ?
C11 C12' H12E 106.9 . . ?
C13' C12' H12E 106.9 . . ?
C11 C12' H12F 106.9 . . ?
C13' C12' H12F 106.9 . . ?
H12E C12' H12F 106.7 . . ?
C14' C13' C12' 115.9(10) . . ?
C14' C13' H13C 108.3 . . ?
C12' C13' H13C 108.3 . . ?
C14' C13' H13D 108.3 . . ?
C12' C13' H13D 108.3 . . ?
H13C C13' H13D 107.4 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
O1S' K1 O1S' 180.0(5) . 2_567 ?
O1S K1 O1S 180.0 2_567 . ?
O1S' K1 O3C 100.2(2) . 2_567 ?
O1S' K1 O3C 79.8(2) 2_567 2_567 ?
O1S K1 O3C 83.54(9) 2_567 2_567 ?
O1S K1 O3C 96.46(9) . 2_567 ?
O1S' K1 O3C 79.8(2) . . ?
O1S' K1 O3C 100.2(2) 2_567 . ?
O1S K1 O3C 96.46(9) 2_567 . ?
O1S K1 O3C 83.54(9) . . ?
O3C K1 O3C 180.0 2_567 . ?
O1S' K1 O2C 77.1(3) . . ?
O1S' K1 O2C 102.9(3) 2_567 . ?
O1S K1 O2C 87.32(12) 2_567 . ?
O1S K1 O2C 92.68(12) . . ?
O3C K1 O2C 119.73(6) 2_567 . ?
O3C K1 O2C 60.26(6) . . ?
O1S' K1 O2C 102.9(3) . 2_567 ?
O1S' K1 O2C 77.1(3) 2_567 2_567 ?
O1S K1 O2C 92.68(12) 2_567 2_567 ?
O1S K1 O2C 87.32(12) . 2_567 ?
O3C K1 O2C 60.27(6) 2_567 2_567 ?
O3C K1 O2C 119.74(6) . 2_567 ?
O2C K1 O2C 180.0 . 2_567 ?
O1S' K1 O1C 103.5(3) . 2_567 ?
O1S' K1 O1C 76.5(3) 2_567 2_567 ?
O1S K1 O1C 87.87(11) 2_567 2_567 ?
O1S K1 O1C 92.13(11) . 2_567 ?
O3C K1 O1C 119.89(6) 2_567 2_567 ?
O3C K1 O1C 60.11(6) . 2_567 ?
O2C K1 O1C 119.09(6) . 2_567 ?
O2C K1 O1C 60.91(6) 2_567 2_567 ?
O1S' K1 O1C 76.5(3) . . ?
O1S' K1 O1C 103.5(3) 2_567 . ?
O1S K1 O1C 92.13(11) 2_567 . ?
O1S K1 O1C 87.87(11) . . ?
O3C K1 O1C 60.11(6) 2_567 . ?
O3C K1 O1C 119.89(6) . . ?
O2C K1 O1C 60.91(6) . . ?
O2C K1 O1C 119.09(6) 2_567 . ?
O1C K1 O1C 180.00(9) 2_567 . ?
C2C O1C C1C 112.2(2) . . ?
C2C O1C K1 112.00(15) . . ?
C1C O1C K1 113.96(16) . . ?
C4C O2C C3C 112.8(2) . . ?
C4C O2C K1 113.82(16) . . ?
C3C O2C K1 113.88(16) . . ?
C5C O3C C6C 112.5(2) . . ?
C5C O3C K1 115.82(15) . . ?
C6C O3C K1 115.76(16) . . ?
O1C C1C C6C 108.7(2) . 2_567 ?
O1C C1C H1CA 110.0 . . ?
C6C C1C H1CA 110.0 2_567 . ?
O1C C1C H1CB 110.0 . . ?
C6C C1C H1CB 110.0 2_567 . ?
H1CA C1C H1CB 108.3 . . ?
O1C C2C C3C 108.5(3) . . ?
O1C C2C H2CA 110.0 . . ?
C3C C2C H2CA 110.0 . . ?
O1C C2C H2CB 110.0 . . ?
C3C C2C H2CB 110.0 . . ?
H2CA C2C H2CB 108.4 . . ?
O2C C3C C2C 108.4(3) . . ?
O2C C3C H3CA 110.0 . . ?
C2C C3C H3CA 110.0 . . ?
O2C C3C H3CB 110.0 . . ?
C2C C3C H3CB 110.0 . . ?
H3CA C3C H3CB 108.4 . . ?
O2C C4C C5C 108.0(2) . . ?
O2C C4C H4CA 110.1 . . ?
C5C C4C H4CA 110.1 . . ?
O2C C4C H4CB 110.1 . . ?
C5C C4C H4CB 110.1 . . ?
H4CA C4C H4CB 108.4 . . ?
O3C C5C C4C 108.4(2) . . ?
O3C C5C H5CA 110.0 . . ?
C4C C5C H5CA 110.0 . . ?
O3C C5C H5CB 110.0 . . ?
C4C C5C H5CB 110.0 . . ?
H5CA C5C H5CB 108.4 . . ?
O3C C6C C1C 108.4(2) . 2_567 ?
O3C C6C H6CA 110.0 . . ?
C1C C6C H6CA 110.0 2_567 . ?
O3C C6C H6CB 110.0 . . ?
C1C C6C H6CB 110.0 2_567 . ?
H6CA C6C H6CB 108.4 . . ?
O1S C1S C2S 110.1(4) . . ?
C2S' C1S O1S' 100.6(6) . . ?
O1S C1S H1SA 112.2 . . ?
C2S C1S H1SA 110.3 . . ?
O1S C1S H1SC 104.9 . . ?
C2S C1S H1SC 110.5 . . ?
H1SA C1S H1SC 108.6 . . ?
C2S' C1S H1SB 111.0 . . ?
O1S' C1S H1SB 131.1 . . ?
C2S' C1S H1SD 111.4 . . ?
O1S' C1S H1SD 91.8 . . ?
H1SB C1S H1SD 109.1 . . ?
C1S O1S C4S 108.2(3) . . ?
C1S O1S K1 127.6(3) . . ?
C4S O1S K1 116.5(3) . . ?
C1S C2S C3S 101.9(4) . . ?
C1S C2S H2SA 111.4 . . ?
C3S C2S H2SA 111.4 . . ?
C1S C2S H2SB 111.4 . . ?
C3S C2S H2SB 111.4 . . ?
H2SA C2S H2SB 109.3 . . ?
C4S O1S' C1S 100.3(7) . . ?
C4S O1S' K1 120.0(6) . . ?
C1S O1S' K1 120.0(6) . . ?
C3S C2S' C1S 112.4(8) . . ?
C3S C2S' H2SC 109.1 . . ?
C1S C2S' H2SC 109.1 . . ?
C3S C2S' H2SD 109.1 . . ?
C1S C2S' H2SD 109.1 . . ?
H2SC C2S' H2SD 107.9 . . ?
C2S' C3S C4S 101.8(6) . . ?
C4S C3S C2S 103.0(3) . . ?
C4S C3S H3SA 111.2 . . ?
C2S C3S H3SA 111.2 . . ?
C4S C3S H3SB 111.2 . . ?
C2S C3S H3SB 111.2 . . ?
H3SA C3S H3SB 109.1 . . ?
C2S' C3S H3SC 111.4 . . ?
C4S C3S H3SC 111.4 . . ?
C2S' C3S H3SD 111.4 . . ?
C4S C3S H3SD 111.4 . . ?
H3SC C3S H3SD 109.3 . . ?
O1S' C4S C3S 101.6(5) . . ?
O1S C4S C3S 106.5(3) . . ?
O1S C4S H4SA 110.4 . . ?
C3S C4S H4SA 110.4 . . ?
O1S C4S H4SB 110.4 . . ?
C3S C4S H4SB 110.4 . . ?
H4SA C4S H4SB 108.6 . . ?
O2S K2 O2S 180.0 2_746 . ?
O2S K2 O4C 87.60(10) 2_746 2_746 ?
O2S K2 O4C 92.40(10) . 2_746 ?
O2S K2 O4C 92.40(10) 2_746 . ?
O2S K2 O4C 87.60(10) . . ?
O4C K2 O4C 180.0 2_746 . ?
O2S K2 O6C 91.80(11) 2_746 2_746 ?
O2S K2 O6C 88.20(11) . 2_746 ?
O4C K2 O6C 119.43(6) 2_746 2_746 ?
O4C K2 O6C 60.57(6) . 2_746 ?
O2S K2 O6C 88.20(11) 2_746 . ?
O2S K2 O6C 91.80(11) . . ?
O4C K2 O6C 60.57(6) 2_746 . ?
O4C K2 O6C 119.43(6) . . ?
O6C K2 O6C 180.0 2_746 . ?
O2S K2 O5C 79.25(9) 2_746 . ?
O2S K2 O5C 100.75(9) . . ?
O4C K2 O5C 119.59(6) 2_746 . ?
O4C K2 O5C 60.41(6) . . ?
O6C K2 O5C 119.68(6) 2_746 . ?
O6C K2 O5C 60.32(6) . . ?
O2S K2 O5C 100.75(9) 2_746 2_746 ?
O2S K2 O5C 79.25(9) . 2_746 ?
O4C K2 O5C 60.41(6) 2_746 2_746 ?
O4C K2 O5C 119.59(6) . 2_746 ?
O6C K2 O5C 60.32(6) 2_746 2_746 ?
O6C K2 O5C 119.68(6) . 2_746 ?
O5C K2 O5C 180.0 . 2_746 ?
C9C O4C C8C 112.5(2) . . ?
C9C O4C K2 115.73(16) . . ?
C8C O4C K2 114.40(16) . . ?
C11C O5C C10C 111.4(2) . . ?
C11C O5C K2 113.78(19) . . ?
C10C O5C K2 113.30(17) . . ?
C12C O6C C7C 112.5(3) . 2_746 ?
C12C O6C K2 114.61(18) . . ?
C7C O6C K2 114.37(17) 2_746 . ?
O6C C7C C8C 108.7(3) 2_746 . ?
O6C C7C H7CA 110.0 2_746 . ?
C8C C7C H7CA 110.0 . . ?
O6C C7C H7CB 110.0 2_746 . ?
C8C C7C H7CB 110.0 . . ?
H7CA C7C H7CB 108.3 . . ?
O4C C8C C7C 108.3(3) . . ?
O4C C8C H8CA 110.0 . . ?
C7C C8C H8CA 110.0 . . ?
O4C C8C H8CB 110.0 . . ?
C7C C8C H8CB 110.0 . . ?
H8CA C8C H8CB 108.4 . . ?
O4C C9C C10C 108.7(2) . . ?
O4C C9C H9CA 109.9 . . ?
C10C C9C H9CA 109.9 . . ?
O4C C9C H9CB 109.9 . . ?
C10C C9C H9CB 109.9 . . ?
H9CA C9C H9CB 108.3 . . ?
O5C C10C C9C 108.5(2) . . ?
O5C C10C H10D 110.0 . . ?
C9C C10C H10D 110.0 . . ?
O5C C10C H10E 110.0 . . ?
C9C C10C H10E 110.0 . . ?
H10D C10C H10E 108.4 . . ?
O5C C11C C12C 107.6(3) . . ?
O5C C11C H11C 110.2 . . ?
C12C C11C H11C 110.2 . . ?
O5C C11C H11D 110.2 . . ?
C12C C11C H11D 110.2 . . ?
H11C C11C H11D 108.5 . . ?
O6C C12C C11C 108.2(3) . . ?
O6C C12C H12C 110.1 . . ?
C11C C12C H12C 110.1 . . ?
O6C C12C H12D 110.1 . . ?
C11C C12C H12D 110.1 . . ?
H12C C12C H12D 108.4 . . ?
C8S O2S C5S 104.2(4) . . ?
C8S' O2S C5S' 112.9(8) . . ?
C8S' O2S K2 128.3(5) . . ?
C8S O2S K2 122.6(3) . . ?
C5S O2S K2 124.2(4) . . ?
C5S' O2S K2 113.6(6) . . ?
C7S C6S C5S 107.0(4) . . ?
C7S C6S C5S' 94.0(5) . . ?
C7S C6S H6SA 110.3 . . ?
C5S C6S H6SA 110.3 . . ?
C7S C6S H6SB 110.3 . . ?
C5S C6S H6SB 110.3 . . ?
H6SA C6S H6SB 108.6 . . ?
C6S C7S C8S 100.3(5) . . ?
C6S C7S C8S' 99.9(6) . . ?
C6S C7S H7SA 111.7 . . ?
C8S C7S H7SA 111.7 . . ?
C6S C7S H7SB 111.7 . . ?
C8S C7S H7SB 111.7 . . ?
H7SA C7S H7SB 109.5 . . ?
C6S C7S H7SC 111.8 . . ?
C8S' C7S H7SC 111.8 . . ?
C6S C7S H7SD 111.8 . . ?
C8S' C7S H7SD 111.8 . . ?
H7SC C7S H7SD 109.5 . . ?
O2S C5S C6S 105.7(5) . . ?
O2S C5S H5SA 110.6 . . ?
C6S C5S H5SA 110.6 . . ?
O2S C5S H5SB 110.6 . . ?
C6S C5S H5SB 110.6 . . ?
H5SA C5S H5SB 108.7 . . ?
O2S C8S C7S 105.3(5) . . ?
O2S C8S H8SA 110.7 . . ?
C7S C8S H8SA 110.7 . . ?
O2S C8S H8SB 110.7 . . ?
C7S C8S H8SB 110.7 . . ?
H8SA C8S H8SB 108.8 . . ?
O2S C8S' C7S 106.9(9) . . ?
O2S C8S' H8SC 110.4 . . ?
C7S C8S' H8SC 110.4 . . ?
O2S C8S' H8SD 110.4 . . ?
C7S C8S' H8SD 110.4 . . ?
H8SC C8S' H8SD 108.6 . . ?
O2S C5S' C6S 86.6(8) . . ?
O2S C5S' H5SC 114.2 . . ?
C6S C5S' H5SC 114.2 . . ?
O2S C5S' H5SD 114.2 . . ?
C6S C5S' H5SD 114.2 . . ?
H5SC C5S' H5SD 111.4 . . ?

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
N5 Fe1' Fe13 N6 -3(3) . . . . ?
N2 Fe1' Fe13 N6 -104.1(8) . . . . ?
N1 Fe1' Fe13 N6 167.6(12) . . . . ?
N4 Fe1' Fe13 N6 83.4(15) . . . . ?
N3 Fe1' Fe13 N6 -112(2) . . . . ?
N5 Fe1' Fe13 N4 -86.6(12) . . . . ?
N2 Fe1' Fe13 N4 172.5(14) . . . . ?
N1 Fe1' Fe13 N4 84.3(4) . . . . ?
N3 Fe1' Fe13 N4 164.6(10) . . . . ?
N6 Fe1' Fe13 N4 -83.4(15) . . . . ?
N5 Fe1' Fe13 N3 108.8(6) . . . . ?
N2 Fe1' Fe13 N3 8(2) . . . . ?
N1 Fe1' Fe13 N3 -80.4(13) . . . . ?
N4 Fe1' Fe13 N3 -164.6(10) . . . . ?
N6 Fe1' Fe13 N3 112(2) . . . . ?
N5 Fe1' Fe13 N1 -170.8(15) . . . . ?
N2 Fe1' Fe13 N1 88.2(10) . . . . ?
N4 Fe1' Fe13 N1 -84.3(4) . . . . ?
N3 Fe1' Fe13 N1 80.4(13) . . . . ?
N6 Fe1' Fe13 N1 -167.6(12) . . . . ?
N2 Fe1' Fe13 N5 -101(2) . . . . ?
N1 Fe1' Fe13 N5 170.8(15) . . . . ?
N4 Fe1' Fe13 N5 86.6(12) . . . . ?
N3 Fe1' Fe13 N5 -108.8(6) . . . . ?
N6 Fe1' Fe13 N5 3(3) . . . . ?
N5 Fe1' Fe13 N2 101(2) . . . . ?
N1 Fe1' Fe13 N2 -88.2(10) . . . . ?
N4 Fe1' Fe13 N2 -172.5(14) . . . . ?
N3 Fe1' Fe13 N2 -8(2) . . . . ?
N6 Fe1' Fe13 N2 104.1(8) . . . . ?
O3 B1 O1 N1 -60.3(2) . . . . ?
O2 B1 O1 N1 60.3(2) . . . . ?
C7 B1 O1 N1 179.0(2) . . . . ?
O3 B1 O2 N2 58.9(2) . . . . ?
O1 B1 O2 N2 -61.9(2) . . . . ?
C7 B1 O2 N2 179.1(2) . . . . ?
O1 B1 O3 N3 57.7(2) . . . . ?
O2 B1 O3 N3 -62.5(3) . . . . ?
C7 B1 O3 N3 177.9(2) . . . . ?
O6 B2 O4 N4 59.0(2) . . . . ?
O5 B2 O4 N4 -62.4(2) . . . . ?
C11 B2 O4 N4 178.57(19) . . . . ?
O6 B2 O5 N5 -61.7(2) . . . . ?
O4 B2 O5 N5 59.7(2) . . . . ?
C11 B2 O5 N5 178.26(19) . . . . ?
O5 B2 O6 N6 58.6(2) . . . . ?
O4 B2 O6 N6 -62.1(2) . . . . ?
C11 B2 O6 N6 178.72(18) . . . . ?
B1 O1 N1 C1 -176.4(2) . . . . ?
B1 O1 N1 Fe1' -12.7(10) . . . . ?
B1 O1 N1 Fe13 11.7(4) . . . . ?
B1 O1 N1 Fe12 0.3(3) . . . . ?
Fe13 Fe1' N1 C1 -98.5(15) . . . . ?
N5 Fe1' N1 C1 59.0(17) . . . . ?
N2 Fe1' N1 C1 140.2(6) . . . . ?
N4 Fe1' N1 C1 -17.6(10) . . . . ?
N3 Fe1' N1 C1 -141.4(2) . . . . ?
N6 Fe1' N1 C1 -89.9(10) . . . . ?
Fe13 Fe1' N1 O1 97.1(11) . . . . ?
N5 Fe1' N1 O1 -105.3(17) . . . . ?
N2 Fe1' N1 O1 -24.2(14) . . . . ?
N4 Fe1' N1 O1 178.0(2) . . . . ?
N3 Fe1' N1 O1 54.3(8) . . . . ?
N6 Fe1' N1 O1 105.7(5) . . . . ?
N5 Fe1' N1 Fe13 158(3) . . . . ?
N2 Fe1' N1 Fe13 -121(2) . . . . ?
N4 Fe1' N1 Fe13 80.9(11) . . . . ?
N3 Fe1' N1 Fe13 -42.8(13) . . . . ?
N6 Fe1' N1 Fe13 8.6(7) . . . . ?
Fe13 Fe1' N1 Fe12 33.8(17) . . . . ?
N5 Fe1' N1 Fe12 -169(3) . . . . ?
N2 Fe1' N1 Fe12 -87.5(19) . . . . ?
N4 Fe1' N1 Fe12 115(2) . . . . ?
N3 Fe1' N1 Fe12 -9.1(17) . . . . ?
N6 Fe1' N1 Fe12 42.4(19) . . . . ?
Fe1' Fe13 N1 C1 90.1(14) . . . . ?
N6 Fe13 N1 C1 -70.8(4) . . . . ?
N4 Fe13 N1 C1 8.3(3) . . . . ?
N3 Fe13 N1 C1 -144.5(2) . . . . ?
N5 Fe13 N1 C1 81.7(4) . . . . ?
N2 Fe13 N1 C1 135.74(19) . . . . ?
Fe1' Fe13 N1 O1 -97.9(14) . . . . ?
N6 Fe13 N1 O1 101.3(5) . . . . ?
N4 Fe13 N1 O1 -179.6(2) . . . . ?
N3 Fe13 N1 O1 27.6(4) . . . . ?
N5 Fe13 N1 O1 -106.2(2) . . . . ?
N2 Fe13 N1 O1 -52.2(3) . . . . ?
N6 Fe13 N1 Fe1' -160.9(16) . . . . ?
N4 Fe13 N1 Fe1' -81.7(13) . . . . ?
N3 Fe13 N1 Fe1' 125.5(15) . . . . ?
N5 Fe13 N1 Fe1' -8.4(13) . . . . ?
N2 Fe13 N1 Fe1' 45.7(14) . . . . ?
Fe1' Fe13 N1 Fe12 -37.8(11) . . . . ?
N6 Fe13 N1 Fe12 161.3(13) . . . . ?
N4 Fe13 N1 Fe12 -119.5(12) . . . . ?
N3 Fe13 N1 Fe12 87.7(11) . . . . ?
N5 Fe13 N1 Fe12 -46.1(11) . . . . ?
N2 Fe13 N1 Fe12 7.9(10) . . . . ?
B1 O2 N2 C2 179.7(2) . . . . ?
B1 O2 N2 Fe1' 16.5(10) . . . . ?
B1 O2 N2 Fe12 -2.5(4) . . . . ?
B1 O2 N2 Fe13 2.2(3) . . . . ?
Fe13 Fe1' N2 C2 134.6(15) . . . . ?
N5 Fe1' N2 C2 16.5(10) . . . . ?
N1 Fe1' N2 C2 -141.8(5) . . . . ?
N4 Fe1' N2 C2 -64.9(15) . . . . ?
N3 Fe1' N2 C2 140.0(2) . . . . ?
N6 Fe1' N2 C2 90.3(9) . . . . ?
Fe13 Fe1' N2 O2 -61(2) . . . . ?
N5 Fe1' N2 O2 -179.5(2) . . . . ?
N1 Fe1' N2 O2 22.2(14) . . . . ?
N4 Fe1' N2 O2 99.1(15) . . . . ?
N3 Fe1' N2 O2 -56.0(9) . . . . ?
N6 Fe1' N2 O2 -105.8(5) . . . . ?
Fe13 Fe1' N2 Fe12 29.1(16) . . . . ?
N5 Fe1' N2 Fe12 -89.0(14) . . . . ?
N1 Fe1' N2 Fe12 112.7(18) . . . . ?
N4 Fe1' N2 Fe12 -170(3) . . . . ?
N3 Fe1' N2 Fe12 34.5(13) . . . . ?
N6 Fe1' N2 Fe12 -15.3(10) . . . . ?
N5 Fe1' N2 Fe13 -118(2) . . . . ?
N1 Fe1' N2 Fe13 83.6(14) . . . . ?
N4 Fe1' N2 Fe13 160(3) . . . . ?
N3 Fe1' N2 Fe13 5.4(15) . . . . ?
N6 Fe1' N2 Fe13 -44.4(19) . . . . ?
N5 Fe12 N2 C2 -3.6(4) . . . . ?
N3 Fe12 N2 C2 140.8(2) . . . . ?
N6 Fe12 N2 C2 72.1(6) . . . . ?
N1 Fe12 N2 C2 -136.3(2) . . . . ?
N4 Fe12 N2 C2 -76.8(4) . . . . ?
N5 Fe12 N2 O2 178.5(2) . . . . ?
N3 Fe12 N2 O2 -37.1(4) . . . . ?
N6 Fe12 N2 O2 -105.8(5) . . . . ?
N1 Fe12 N2 O2 45.8(4) . . . . ?
N4 Fe12 N2 O2 105.3(3) . . . . ?
N5 Fe12 N2 Fe1' 77.4(14) . . . . ?
N3 Fe12 N2 Fe1' -138.2(15) . . . . ?
N6 Fe12 N2 Fe1' 153.1(17) . . . . ?
N1 Fe12 N2 Fe1' -55.3(14) . . . . ?
N4 Fe12 N2 Fe1' 4.2(12) . . . . ?
N5 Fe12 N2 Fe13 145(2) . . . . ?
N3 Fe12 N2 Fe13 -70.8(18) . . . . ?
N6 Fe12 N2 Fe13 -139(2) . . . . ?
N1 Fe12 N2 Fe13 12.2(18) . . . . ?
N4 Fe12 N2 Fe13 72(2) . . . . ?
B1 O3 N3 C3 -176.8(2) . . . . ?
B1 O3 N3 Fe13 -6.7(4) . . . . ?
B1 O3 N3 Fe12 9.2(4) . . . . ?
B1 O3 N3 Fe1' 3.4(4) . . . . ?
Fe1' Fe13 N3 C3 -146.4(17) . . . . ?
N6 Fe13 N3 C3 -11.6(3) . . . . ?
N4 Fe13 N3 C3 67.0(4) . . . . ?
N1 Fe13 N3 C3 139.8(2) . . . . ?
N5 Fe13 N3 C3 -86.5(4) . . . . ?
N2 Fe13 N3 C3 -140.77(19) . . . . ?
Fe1' Fe13 N3 O3 43.3(19) . . . . ?
N6 Fe13 N3 O3 178.1(2) . . . . ?
N4 Fe13 N3 O3 -103.3(4) . . . . ?
N1 Fe13 N3 O3 -30.6(4) . . . . ?
N5 Fe13 N3 O3 103.2(2) . . . . ?
N2 Fe13 N3 O3 48.9(3) . . . . ?
Fe1' Fe13 N3 Fe12 -37.6(14) . . . . ?
N6 Fe13 N3 Fe12 97.2(9) . . . . ?
N4 Fe13 N3 Fe12 175.8(11) . . . . ?
N1 Fe13 N3 Fe12 -111.5(9) . . . . ?
N5 Fe13 N3 Fe12 22.3(8) . . . . ?
N2 Fe13 N3 Fe12 -32.0(9) . . . . ?
N6 Fe13 N3 Fe1' 134.8(19) . . . . ?
N4 Fe13 N3 Fe1' -146.6(19) . . . . ?
N1 Fe13 N3 Fe1' -73.9(17) . . . . ?
N5 Fe13 N3 Fe1' 59.9(18) . . . . ?
N2 Fe13 N3 Fe1' 5.6(17) . . . . ?
B2 O4 N4 C4 178.1(2) . . . . ?
B2 O4 N4 Fe13 -7.1(4) . . . . ?
B2 O4 N4 Fe1' 17.3(10) . . . . ?
B2 O4 N4 Fe12 4.2(3) . . . . ?
Fe1' Fe13 N4 C4 -85.2(12) . . . . ?
N6 Fe13 N4 C4 143.7(2) . . . . ?
N3 Fe13 N4 C4 67.4(5) . . . . ?
N1 Fe13 N4 C4 -7.1(3) . . . . ?
N5 Fe13 N4 C4 -134.38(19) . . . . ?
N2 Fe13 N4 C4 -78.7(4) . . . . ?
Fe1' Fe13 N4 O4 99.9(11) . . . . ?
N6 Fe13 N4 O4 -31.2(4) . . . . ?
N3 Fe13 N4 O4 -107.5(4) . . . . ?
N1 Fe13 N4 O4 177.97(19) . . . . ?
N5 Fe13 N4 O4 50.7(3) . . . . ?
N2 Fe13 N4 O4 106.4(2) . . . . ?
N6 Fe13 N4 Fe1' -131.1(12) . . . . ?
N3 Fe13 N4 Fe1' 152.5(13) . . . . ?
N1 Fe13 N4 Fe1' 78.0(11) . . . . ?
N5 Fe13 N4 Fe1' -49.2(11) . . . . ?
N2 Fe13 N4 Fe1' 6.4(10) . . . . ?
Fe1' Fe13 N4 Fe12 32.4(10) . . . . ?
N6 Fe13 N4 Fe12 -98.7(11) . . . . ?
N3 Fe13 N4 Fe12 -175.1(13) . . . . ?
N1 Fe13 N4 Fe12 110.4(11) . . . . ?
N5 Fe13 N4 Fe12 -16.8(10) . . . . ?
N2 Fe13 N4 Fe12 38.8(11) . . . . ?
Fe13 Fe1' N4 C4 103.5(12) . . . . ?
N5 Fe1' N4 C4 -139.9(5) . . . . ?
N2 Fe1' N4 C4 -59.7(15) . . . . ?
N1 Fe1' N4 C4 18.9(9) . . . . ?
N3 Fe1' N4 C4 91.4(9) . . . . ?
N6 Fe1' N4 C4 141.5(2) . . . . ?
Fe13 Fe1' N4 O4 -94.9(10) . . . . ?
N5 Fe1' N4 O4 21.8(13) . . . . ?
N2 Fe1' N4 O4 102.0(15) . . . . ?
N1 Fe1' N4 O4 -179.5(2) . . . . ?
N3 Fe1' N4 O4 -107.0(5) . . . . ?
N6 Fe1' N4 O4 -56.8(8) . . . . ?
N5 Fe1' N4 Fe13 116.7(17) . . . . ?
N2 Fe1' N4 Fe13 -163(2) . . . . ?
N1 Fe1' N4 Fe13 -84.6(9) . . . . ?
N3 Fe1' N4 Fe13 -12.1(6) . . . . ?
N6 Fe1' N4 Fe13 38.0(11) . . . . ?
Fe13 Fe1' N4 Fe12 -27.4(15) . . . . ?
N5 Fe1' N4 Fe12 89.3(17) . . . . ?
N2 Fe1' N4 Fe12 169(3) . . . . ?
N1 Fe1' N4 Fe12 -112(2) . . . . ?
N3 Fe1' N4 Fe12 -39.5(18) . . . . ?
N6 Fe1' N4 Fe12 10.6(16) . . . . ?
B2 O5 N5 C5 -177.1(2) . . . . ?
B2 O5 N5 Fe1' -11.2(10) . . . . ?
B2 O5 N5 Fe12 7.8(4) . . . . ?
B2 O5 N5 Fe13 2.7(3) . . . . ?
Fe13 Fe1' N5 C5 -138.9(17) . . . . ?
N2 Fe1' N5 C5 -16.2(10) . . . . ?
N1 Fe1' N5 C5 66.2(18) . . . . ?
N4 Fe1' N5 C5 141.3(5) . . . . ?
N3 Fe1' N5 C5 -90.2(9) . . . . ?
N6 Fe1' N5 C5 -140.9(2) . . . . ?
Fe13 Fe1' N5 O5 55(2) . . . . ?
N2 Fe1' N5 O5 177.2(2) . . . . ?
N1 Fe1' N5 O5 -100.4(16) . . . . ?
N4 Fe1' N5 O5 -25.2(14) . . . . ?
N3 Fe1' N5 O5 103.3(6) . . . . ?
N6 Fe1' N5 O5 52.6(9) . . . . ?
Fe13 Fe1' N5 Fe12 -35.5(18) . . . . ?
N2 Fe1' N5 Fe12 87.1(16) . . . . ?
N1 Fe1' N5 Fe12 170(3) . . . . ?
N4 Fe1' N5 Fe12 -115(2) . . . . ?
N3 Fe1' N5 Fe12 13.2(12) . . . . ?
N6 Fe1' N5 Fe12 -37.5(15) . . . . ?
N2 Fe1' N5 Fe13 123(2) . . . . ?
N1 Fe1' N5 Fe13 -155(3) . . . . ?
N4 Fe1' N5 Fe13 -79.8(15) . . . . ?
N3 Fe1' N5 Fe13 49(2) . . . . ?
N6 Fe1' N5 Fe13 -2.0(16) . . . . ?
N2 Fe12 N5 C5 3.8(4) . . . . ?
N3 Fe12 N5 C5 -73.8(6) . . . . ?
N6 Fe12 N5 C5 -142.0(2) . . . . ?
N1 Fe12 N5 C5 78.6(5) . . . . ?
N4 Fe12 N5 C5 136.5(2) . . . . ?
N2 Fe12 N5 O5 179.0(2) . . . . ?
N3 Fe12 N5 O5 101.4(6) . . . . ?
N6 Fe12 N5 O5 33.2(4) . . . . ?
N1 Fe12 N5 O5 -106.2(4) . . . . ?
N4 Fe12 N5 O5 -48.3(4) . . . . ?
N2 Fe12 N5 Fe1' -79.3(16) . . . . ?
N3 Fe12 N5 Fe1' -157(2) . . . . ?
N6 Fe12 N5 Fe1' 134.9(17) . . . . ?
N1 Fe12 N5 Fe1' -4.5(14) . . . . ?
N4 Fe12 N5 Fe1' 53.3(16) . . . . ?
N2 Fe12 N5 Fe13 -151.6(18) . . . . ?
N3 Fe12 N5 Fe13 130.7(19) . . . . ?
N6 Fe12 N5 Fe13 62.6(15) . . . . ?
N1 Fe12 N5 Fe13 -76.8(17) . . . . ?
N4 Fe12 N5 Fe13 -19.0(15) . . . . ?
B2 O6 N6 C6 -179.8(2) . . . . ?
B2 O6 N6 Fe13 12.1(4) . . . . ?
B2 O6 N6 Fe12 -3.7(4) . . . . ?
B2 O6 N6 Fe1' 1.8(4) . . . . ?
Fe1' Fe13 N6 C6 142(2) . . . . ?
N4 Fe13 N6 C6 -140.0(2) . . . . ?
N3 Fe13 N6 C6 12.2(3) . . . . ?
N1 Fe13 N6 C6 -63.2(5) . . . . ?
N5 Fe13 N6 C6 139.22(18) . . . . ?
N2 Fe13 N6 C6 83.6(3) . . . . ?
Fe1' Fe13 N6 O6 -50(2) . . . . ?
N4 Fe13 N6 O6 28.3(4) . . . . ?
N3 Fe13 N6 O6 -179.43(19) . . . . ?
N1 Fe13 N6 O6 105.1(4) . . . . ?
N5 Fe13 N6 O6 -52.4(3) . . . . ?
N2 Fe13 N6 O6 -108.0(2) . . . . ?
Fe1' Fe13 N6 Fe12 42.3(17) . . . . ?
N4 Fe13 N6 Fe12 120.7(10) . . . . ?
N3 Fe13 N6 Fe12 -87.1(9) . . . . ?
N1 Fe13 N6 Fe12 -162.5(11) . . . . ?
N5 Fe13 N6 Fe12 39.9(9) . . . . ?
N2 Fe13 N6 Fe12 -15.7(8) . . . . ?
N4 Fe13 N6 Fe1' 78(2) . . . . ?
N3 Fe13 N6 Fe1' -129(2) . . . . ?
N1 Fe13 N6 Fe1' 155(2) . . . . ?
N5 Fe13 N6 Fe1' -2(2) . . . . ?
N2 Fe13 N6 Fe1' -58(2) . . . . ?
O1 N1 C1 C4 179.17(19) . . . . ?
Fe1' N1 C1 C4 13.2(8) . . . . ?
Fe13 N1 C1 C4 -8.0(4) . . . . ?
Fe12 N1 C1 C4 2.5(4) . . . . ?
O1 N1 C1 Cl1 2.0(3) . . . . ?
Fe1' N1 C1 Cl1 -164.0(7) . . . . ?
Fe13 N1 C1 Cl1 174.8(3) . . . . ?
Fe12 N1 C1 Cl1 -174.7(3) . . . . ?
O2 N2 C2 C5 -179.1(2) . . . . ?
Fe1' N2 C2 C5 -13.3(8) . . . . ?
Fe12 N2 C2 C5 2.8(4) . . . . ?
Fe13 N2 C2 C5 -1.7(3) . . . . ?
O2 N2 C2 Cl2 1.8(3) . . . . ?
Fe1' N2 C2 Cl2 167.6(8) . . . . ?
Fe12 N2 C2 Cl2 -176.3(3) . . . . ?
Fe13 N2 C2 Cl2 179.20(16) . . . . ?
O3 N3 C3 C6 -179.73(19) . . . . ?
Fe13 N3 C3 C6 8.9(4) . . . . ?
Fe12 N3 C3 C6 -5.3(4) . . . . ?
Fe1' N3 C3 C6 0.1(5) . . . . ?
O3 N3 C3 Cl3 0.4(3) . . . . ?
Fe13 N3 C3 Cl3 -171.0(3) . . . . ?
Fe12 N3 C3 Cl3 174.8(3) . . . . ?
Fe1' N3 C3 Cl3 -179.8(4) . . . . ?
O4 N4 C4 C1 -179.91(19) . . . . ?
Fe13 N4 C4 C1 4.7(4) . . . . ?
Fe1' N4 C4 C1 -16.3(8) . . . . ?
Fe12 N4 C4 C1 -5.8(4) . . . . ?
O4 N4 C4 Cl4 -2.0(3) . . . . ?
Fe13 N4 C4 Cl4 -177.4(3) . . . . ?
Fe1' N4 C4 Cl4 161.6(7) . . . . ?
Fe12 N4 C4 Cl4 172.1(3) . . . . ?
N1 C1 C4 N4 2.2(3) . . . . ?
Cl1 C1 C4 N4 179.41(18) . . . . ?
N1 C1 C4 Cl4 -175.75(18) . . . . ?
Cl1 C1 C4 Cl4 1.5(3) . . . . ?
O5 N5 C5 C2 -179.0(2) . . . . ?
Fe1' N5 C5 C2 12.9(8) . . . . ?
Fe12 N5 C5 C2 -3.3(4) . . . . ?
Fe13 N5 C5 C2 1.2(3) . . . . ?
O5 N5 C5 Cl5 -0.3(3) . . . . ?
Fe1' N5 C5 Cl5 -168.5(8) . . . . ?
Fe12 N5 C5 Cl5 175.3(3) . . . . ?
Fe13 N5 C5 Cl5 179.83(17) . . . . ?
N2 C2 C5 N5 0.3(3) . . . . ?
Cl2 C2 C5 N5 179.46(19) . . . . ?
N2 C2 C5 Cl5 -178.31(19) . . . . ?
Cl2 C2 C5 Cl5 0.8(3) . . . . ?
O6 N6 C6 C3 -179.81(18) . . . . ?
Fe13 N6 C6 C3 -10.5(4) . . . . ?
Fe12 N6 C6 C3 3.8(4) . . . . ?
Fe1' N6 C6 C3 -1.6(5) . . . . ?
O6 N6 C6 Cl6 -1.4(3) . . . . ?
Fe13 N6 C6 Cl6 167.9(3) . . . . ?
Fe12 N6 C6 Cl6 -177.8(3) . . . . ?
Fe1' N6 C6 Cl6 176.8(4) . . . . ?
N3 C3 C6 N6 0.9(3) . . . . ?
Cl3 C3 C6 N6 -179.20(17) . . . . ?
N3 C3 C6 Cl6 -177.55(18) . . . . ?
Cl3 C3 C6 Cl6 2.4(3) . . . . ?
O3 B1 C7 C8' -179.6(5) . . . . ?
O1 B1 C7 C8' -58.8(5) . . . . ?
O2 B1 C7 C8' 60.2(5) . . . . ?
O3 B1 C7 C8 -139.5(3) . . . . ?
O1 B1 C7 C8 -18.7(4) . . . . ?
O2 B1 C7 C8 100.3(3) . . . . ?
O6 B2 C11 C12' -52.5(5) . . . . ?
O5 B2 C11 C12' 68.3(5) . . . . ?
O4 B2 C11 C12' -172.7(5) . . . . ?
O6 B2 C11 C12 -75.7(3) . . . . ?
O5 B2 C11 C12 45.1(3) . . . . ?
O4 B2 C11 C12 164.1(3) . . . . ?
B1 C7 C8 C9 -175.9(3) . . . . ?
C7 C8 C9 C10 70.4(5) . . . . ?
B2 C11 C12 C13 -171.4(3) . . . . ?
C11 C12 C13 C14 -63.5(6) . . . . ?
B1 C7 C8' C9' -171.3(5) . . . . ?
C7 C8' C9' C10' -178.1(8) . . . . ?
B2 C11 C12' C13' 173.4(8) . . . . ?
C11 C12' C13' C14' 49.0(14) . . . . ?
C2C O1C C1C C6C 178.5(2) . . . 2_567 ?
K1 O1C C1C C6C 49.8(3) . . . 2_567 ?
C1C O1C C2C C3C 177.0(2) . . . . ?
K1 O1C C2C C3C -53.3(3) . . . . ?
C4C O2C C3C C2C 179.9(2) . . . . ?
K1 O2C C3C C2C -48.5(3) . . . . ?
O1C C2C C3C O2C 69.3(3) . . . . ?
C3C O2C C4C C5C -176.3(2) . . . . ?
K1 O2C C4C C5C 52.0(3) . . . . ?
C6C O3C C5C C4C -176.7(2) . . . . ?
K1 O3C C5C C4C 47.0(3) . . . . ?
O2C C4C C5C O3C -65.8(3) . . . . ?
C5C O3C C6C C1C 174.9(2) . . . 2_567 ?
K1 O3C C6C C1C -48.7(3) . . . 2_567 ?
C2S C1S O1S C4S -20.4(6) . . . . ?
C2S C1S O1S K1 127.5(4) . . . . ?
O1S C1S C2S C3S 31.3(5) . . . . ?
C2S' C1S O1S' C4S -28.9(10) . . . . ?
C2S' C1S O1S' K1 -162.6(8) . . . . ?
O1S' C1S C2S' C3S -0.1(12) . . . . ?
C1S C2S' C3S C4S 27.6(11) . . . . ?
C1S C2S C3S C4S -30.0(5) . . . . ?
C1S O1S' C4S C3S 45.2(8) . . . . ?
K1 O1S' C4S C3S 178.8(6) . . . . ?
C1S O1S C4S C3S -0.8(6) . . . . ?
K1 O1S C4S C3S -152.7(3) . . . . ?
C2S' C3S C4S O1S' -46.6(10) . . . . ?
C2S C3S C4S O1S 18.9(6) . . . . ?
C9C O4C C8C C7C -175.1(3) . . . . ?
K2 O4C C8C C7C 50.2(3) . . . . ?
O6C C7C C8C O4C -66.3(4) 2_746 . . . ?
C8C O4C C9C C10C 178.8(2) . . . . ?
K2 O4C C9C C10C -47.1(3) . . . . ?
C11C O5C C10C C9C 178.8(3) . . . . ?
K2 O5C C10C C9C -51.3(3) . . . . ?
O4C C9C C10C O5C 65.9(3) . . . . ?
C10C O5C C11C C12C -179.7(3) . . . . ?
K2 O5C C11C C12C 50.7(4) . . . . ?
C7C O6C C12C C11C -176.4(3) 2_746 . . . ?
K2 O6C C12C C11C 50.6(4) . . . . ?
O5C C11C C12C O6C -67.9(4) . . . . ?
C5S C6S C7S C8S 24.4(7) . . . . ?
C5S' C6S C7S C8S' -56.9(7) . . . . ?
C8S O2S C5S C6S -24.1(8) . . . . ?
K2 O2S C5S C6S -171.7(4) . . . . ?
C7S C6S C5S O2S -1.3(8) . . . . ?
C5S O2S C8S C7S 40.8(7) . . . . ?
K2 O2S C8S C7S -171.0(4) . . . . ?
C6S C7S C8S O2S -40.4(6) . . . . ?
C5S' O2S C8S' C7S 5.9(11) . . . . ?
K2 O2S C8S' C7S 158.3(4) . . . . ?
C6S C7S C8S' O2S 37.7(9) . . . . ?
C8S' O2S C5S' C6S -36.4(8) . . . . ?
K2 O2S C5S' C6S 167.0(3) . . . . ?
C7S C6S C5S' O2S 55.3(5) . . . . ?

_refine_diff_density_max         1.624
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.084

_shelxl_version_number           2014/6

