# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_gz38
_database_code_depnum_ccdc_archive 'CCDC 1433324'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2017-11-09 downloaded from the CCDC.
;
_audit_creation_date             2015-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H23 B2 Cl4 Fe N8 O6'
_chemical_formula_sum            'C16 H23 B2 Cl4 Fe N8 O6'
_chemical_formula_weight         642.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.453(2)
_cell_length_b                   12.533(3)
_cell_length_c                   23.913(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.700(4)
_cell_angle_gamma                90
_cell_volume                     2552.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32919
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.656
_diffrn_reflns_theta_min         1.880
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5315
_reflns_number_total             7798
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7798
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.1140
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2549
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C14-C13 = C14A-C13 = C15A-C14A = C15-C14 = C16-C15A = C16-C15
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C14 \\sim C14A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C15A \\sim C15: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C15A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) H16A(0.5) H16B(0.5) H16C(0.5) H16D(0.5) H16E(0.5)
 H16F(0.5) C14A(0.5) H14C(0.5) H14D(0.5) C15A(0.5) H15C(0.5) H15D(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C14A(H14C,H14D), C15A(H15C,
 H15D)
5.b Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C16(H16D,H16E,H16F)
5.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N8(H8)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27990(11) 0.38136(8) 0.35634(4) 0.0124(2) Uani 1 1 d . . . . .
Cl1 Cl 0.7255(2) 0.27987(17) 0.35929(9) 0.0230(4) Uani 1 1 d . . . . .
Cl2 Cl 0.5972(3) 0.10647(16) 0.43344(10) 0.0298(4) Uani 1 1 d . . . . .
Cl3 Cl 0.4044(2) 0.68608(17) 0.45698(10) 0.0295(4) Uani 1 1 d . . . . .
Cl4 Cl 0.2152(3) 0.5249(2) 0.51236(9) 0.0378(6) Uani 1 1 d . . . . .
O1 O 0.4748(6) 0.4297(4) 0.2947(2) 0.0196(11) Uani 1 1 d . . . . .
O2 O 0.3089(7) 0.1940(5) 0.4314(2) 0.0229(11) Uani 1 1 d . . . . .
O3 O 0.4588(6) 0.5733(4) 0.3632(2) 0.0176(10) Uani 1 1 d . . . . .
O4 O 0.1263(6) 0.3333(4) 0.4354(2) 0.0206(11) Uani 1 1 d . . . . .
O5 O 0.2378(5) 0.5463(4) 0.2613(2) 0.0171(10) Uani 1 1 d . . . . .
O6 O 0.0453(6) 0.2153(4) 0.3439(2) 0.0193(10) Uani 1 1 d . . . . .
N1 N 0.4403(6) 0.3573(5) 0.3298(3) 0.0129(11) Uani 1 1 d . . . . .
N2 N 0.3768(7) 0.2556(5) 0.4029(3) 0.0145(11) Uani 1 1 d . . . . .
N3 N 0.3845(6) 0.5133(5) 0.3894(3) 0.0148(11) Uani 1 1 d . . . . .
N4 N 0.2027(6) 0.4089(5) 0.4168(3) 0.0147(11) Uani 1 1 d . . . . .
N5 N 0.1707(7) 0.4645(5) 0.2817(3) 0.0160(11) Uani 1 1 d . . . . .
N6 N 0.0915(6) 0.2972(5) 0.3146(3) 0.0138(11) Uani 1 1 d . . . . .
N7 N -0.0672(7) 0.4784(5) 0.1884(3) 0.0209(13) Uani 1 1 d . . . . .
H7 H -0.0440 0.5405 0.1773 0.025 Uiso 1 1 calc R . . . .
N8 N -0.1693(7) 0.3045(5) 0.2351(3) 0.0178(12) Uani 1 1 d . . . . .
H8 H -0.1962 0.2423 0.2445 0.021 Uiso 1 1 calc R . . . .
C1 C 0.5465(8) 0.2869(6) 0.3601(3) 0.0161(13) Uani 1 1 d . . . . .
C2 C 0.4995(9) 0.2211(6) 0.3986(3) 0.0189(14) Uani 1 1 d . . . . .
C3 C 0.3478(8) 0.5592(6) 0.4313(3) 0.0175(14) Uani 1 1 d . . . . .
C4 C 0.2541(8) 0.4952(7) 0.4508(3) 0.0198(15) Uani 1 1 d . . . . .
C5 C 0.0295(8) 0.4337(6) 0.2427(3) 0.0187(14) Uani 1 1 d . . . . .
C6 C -0.0229(8) 0.3392(6) 0.2649(3) 0.0173(13) Uani 1 1 d . . . . .
C7 C -0.2115(9) 0.4226(7) 0.1478(3) 0.0271(18) Uani 1 1 d . . . . .
H7A H -0.1870 0.3670 0.1240 0.032 Uiso 1 1 calc R . . . .
H7B H -0.2858 0.4738 0.1180 0.032 Uiso 1 1 calc R . . . .
C8 C -0.2871(8) 0.3713(8) 0.1858(3) 0.0268(18) Uani 1 1 d . . . . .
H8A H -0.3265 0.4272 0.2047 0.032 Uiso 1 1 calc R . . . .
H8B H -0.3771 0.3266 0.1586 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5050(8) 0.6179(7) 0.2702(4) 0.0240(16) Uani 1 1 d . . . . .
H9A H 0.4795 0.5985 0.2268 0.029 Uiso 1 1 calc R . . . .
H9B H 0.4716 0.6926 0.2708 0.029 Uiso 1 1 calc R . . . .
C10 C 0.6844(8) 0.6079(7) 0.3106(4) 0.0261(17) Uani 1 1 d . . . . .
H10A H 0.7099 0.6409 0.3515 0.031 Uiso 1 1 calc R . . . .
H10B H 0.7110 0.5312 0.3178 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7884(8) 0.6579(7) 0.2844(4) 0.0233(16) Uani 1 1 d . . . . .
H11A H 0.7646 0.7351 0.2775 0.028 Uiso 1 1 calc R . . . .
H11B H 0.7663 0.6248 0.2439 0.028 Uiso 1 1 calc R . . . .
C12 C 0.9622(9) 0.6429(7) 0.3287(4) 0.0285(18) Uani 1 1 d . . . . .
H12A H 1.0271 0.6781 0.3115 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.9869 0.5665 0.3339 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.9836 0.6744 0.3691 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.0773(13) 0.1388(9) 0.4482(5) 0.047(3) Uani 1 1 d D . . . .
H13A H 0.0834 0.0647 0.4352 0.056 Uiso 0.5 1 calc R . P A 1
H13B H -0.0327 0.1544 0.4399 0.056 Uiso 0.5 1 calc R . P A 1
C14 C 0.1961(17) 0.1556(13) 0.5227(7) 0.025(3) Uani 0.5 1 d D U P B 1
H14A H 0.3016 0.1276 0.5315 0.030 Uiso 0.5 1 calc R . P B 1
H14B H 0.2064 0.2327 0.5328 0.030 Uiso 0.5 1 calc R . P B 1
C15 C 0.1328(16) 0.0980(13) 0.5630(6) 0.023(3) Uani 0.5 1 d D U P B 1
H15A H 0.0309 0.1288 0.5573 0.028 Uiso 0.5 1 calc R . P B 1
H15B H 0.1183 0.0211 0.5527 0.028 Uiso 0.5 1 calc R . P B 1
C16 C 0.2496(13) 0.1139(11) 0.6253(5) 0.055(3) Uani 1 1 d D . . . .
H16A H 0.2164 0.0785 0.6542 0.082 Uiso 0.5 1 calc R . P B 1
H16B H 0.3495 0.0834 0.6298 0.082 Uiso 0.5 1 calc R . P B 1
H16C H 0.2627 0.1904 0.6344 0.082 Uiso 0.5 1 calc R . P B 1
H16D H 0.3593 0.1163 0.6563 0.082 Uiso 0.5 1 calc R . P B 2
H16E H 0.1870 0.1629 0.6374 0.082 Uiso 0.5 1 calc R . P B 2
H16F H 0.2091 0.0411 0.6226 0.082 Uiso 0.5 1 calc R . P B 2
B1 B 0.4139(8) 0.5418(7) 0.2961(4) 0.0156(14) Uani 1 1 d . . . . .
B2 B 0.1367(12) 0.2198(8) 0.4130(4) 0.028(2) Uani 1 1 d . . . . .
C14A C 0.0719(15) 0.1477(12) 0.5070(6) 0.020(3) Uani 0.5 1 d D U P B 2
H14C H 0.0137 0.0865 0.5129 0.025 Uiso 0.5 1 calc R . P B 2
H14D H 0.0169 0.2141 0.5083 0.025 Uiso 0.5 1 calc R . P B 2
C15A C 0.2384(17) 0.1491(14) 0.5581(7) 0.027(3) Uani 0.5 1 d D U P B 2
H15C H 0.2818 0.2220 0.5614 0.032 Uiso 0.5 1 calc R . P B 2
H15D H 0.3040 0.1003 0.5467 0.032 Uiso 0.5 1 calc R . P B 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 N1 1.905(6) . ?
Fe1 N2 1.918(6) . ?
Fe1 N3 1.914(6) . ?
Fe1 N4 1.913(6) . ?
Fe1 N5 1.933(6) . ?
Fe1 N6 1.934(6) . ?
Cl1 C1 1.703(7) . ?
Cl2 C2 1.715(7) . ?
Cl3 C3 1.705(8) . ?
Cl4 C4 1.707(7) . ?
O1 N1 1.367(7) . ?
O1 B1 1.524(10) . ?
O2 N2 1.361(8) . ?
O2 B2 1.525(11) . ?
O3 N3 1.353(8) . ?
O3 B1 1.524(9) . ?
O4 N4 1.377(8) . ?
O4 B2 1.538(11) . ?
O5 N5 1.400(7) . ?
O5 B1 1.505(8) . ?
O6 N6 1.415(7) . ?
O6 B2 1.497(10) . ?
N1 C1 1.296(9) . ?
N2 C2 1.283(9) . ?
N3 C3 1.325(9) . ?
N4 C4 1.312(10) . ?
N5 C5 1.312(9) . ?
N6 C6 1.320(9) . ?
N7 H7 0.8800 . ?
N7 C5 1.345(9) . ?
N7 C7 1.463(9) . ?
N8 H8 0.8800 . ?
N8 C6 1.325(9) . ?
N8 C8 1.480(10) . ?
C1 C2 1.443(10) . ?
C3 C4 1.417(11) . ?
C5 C6 1.469(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.551(10) . ?
C9 B1 1.580(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.512(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.532(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.657(15) . ?
C13 B2 1.570(14) . ?
C13 C14A 1.431(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.431(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C16 C15A 1.624(15) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.518(15) . ?
C15A H15C 0.9900 . ?
C15A H15D 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
N1 Fe1 N2 79.3(2) . . ?
N1 Fe1 N3 86.0(3) . . ?
N1 Fe1 N4 154.2(2) . . ?
N1 Fe1 N5 87.8(3) . . ?
N1 Fe1 N6 115.5(2) . . ?
N2 Fe1 N5 155.2(3) . . ?
N2 Fe1 N6 87.3(3) . . ?
N3 Fe1 N2 116.1(2) . . ?
N3 Fe1 N5 83.6(2) . . ?
N3 Fe1 N6 151.7(2) . . ?
N4 Fe1 N2 87.3(2) . . ?
N4 Fe1 N3 80.2(3) . . ?
N4 Fe1 N5 112.0(3) . . ?
N4 Fe1 N6 85.5(3) . . ?
N5 Fe1 N6 79.3(2) . . ?
N1 O1 B1 113.9(5) . . ?
N2 O2 B2 114.3(6) . . ?
N3 O3 B1 112.3(5) . . ?
N4 O4 B2 113.8(6) . . ?
N5 O5 B1 109.9(5) . . ?
N6 O6 B2 111.4(6) . . ?
O1 N1 Fe1 122.4(4) . . ?
C1 N1 Fe1 117.2(5) . . ?
C1 N1 O1 117.5(6) . . ?
O2 N2 Fe1 123.1(4) . . ?
C2 N2 Fe1 116.9(5) . . ?
C2 N2 O2 119.2(6) . . ?
O3 N3 Fe1 124.6(4) . . ?
C3 N3 Fe1 115.4(5) . . ?
C3 N3 O3 117.8(6) . . ?
O4 N4 Fe1 123.0(4) . . ?
C4 N4 Fe1 117.2(5) . . ?
C4 N4 O4 118.3(6) . . ?
O5 N5 Fe1 125.1(4) . . ?
C5 N5 Fe1 118.0(5) . . ?
C5 N5 O5 116.2(6) . . ?
O6 N6 Fe1 123.5(4) . . ?
C6 N6 Fe1 117.3(5) . . ?
C6 N6 O6 115.3(5) . . ?
C5 N7 H7 120.4 . . ?
C5 N7 C7 119.3(7) . . ?
C7 N7 H7 120.4 . . ?
C6 N8 H8 120.2 . . ?
C6 N8 C8 119.5(6) . . ?
C8 N8 H8 120.2 . . ?
N1 C1 Cl1 124.2(5) . . ?
N1 C1 C2 111.6(6) . . ?
C2 C1 Cl1 124.0(6) . . ?
N2 C2 Cl2 124.0(6) . . ?
N2 C2 C1 113.4(6) . . ?
C1 C2 Cl2 122.6(6) . . ?
N3 C3 Cl3 122.2(6) . . ?
N3 C3 C4 114.1(7) . . ?
C4 C3 Cl3 123.6(6) . . ?
N4 C4 Cl4 123.6(6) . . ?
N4 C4 C3 112.3(6) . . ?
C3 C4 Cl4 124.1(6) . . ?
N5 C5 N7 128.3(7) . . ?
N5 C5 C6 112.3(6) . . ?
N7 C5 C6 119.4(6) . . ?
N6 C6 N8 127.6(7) . . ?
N6 C6 C5 111.9(6) . . ?
N8 C6 C5 120.5(6) . . ?
N7 C7 H7A 109.5 . . ?
N7 C7 H7B 109.5 . . ?
N7 C7 C8 110.5(6) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N8 C8 C7 109.2(6) . . ?
N8 C8 H8A 109.8 . . ?
N8 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C10 C9 B1 110.0(6) . . ?
B1 C9 H9A 109.7 . . ?
B1 C9 H9B 109.7 . . ?
C9 C10 H10A 108.2 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 C9 116.2(6) . . ?
C11 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.9(7) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
B2 C13 H13A 110.7 . . ?
B2 C13 H13B 110.7 . . ?
B2 C13 C14 105.2(9) . . ?
C14A C13 B2 130.5(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.6(10) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 110.8 . . ?
C14 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 C14 104.8(11) . . ?
C16 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C15A C16 H16D 109.5 . . ?
C15A C16 H16E 109.5 . . ?
C15A C16 H16F 109.5 . . ?
O1 B1 C9 105.9(6) . . ?
O3 B1 O1 109.1(5) . . ?
O3 B1 C9 107.8(6) . . ?
O5 B1 O1 111.1(6) . . ?
O5 B1 O3 108.0(6) . . ?
O5 B1 C9 114.9(6) . . ?
O2 B2 O4 108.4(7) . . ?
O2 B2 C13 107.1(7) . . ?
O4 B2 C13 108.6(7) . . ?
O6 B2 O2 110.1(6) . . ?
O6 B2 O4 109.0(6) . . ?
O6 B2 C13 113.5(9) . . ?
C13 C14A H14C 109.9 . . ?
C13 C14A H14D 109.9 . . ?
C13 C14A C15A 109.0(11) . . ?
H14C C14A H14D 108.3 . . ?
C15A C14A H14C 109.9 . . ?
C15A C14A H14D 109.9 . . ?
C16 C15A H15C 108.9 . . ?
C16 C15A H15D 108.9 . . ?
C14A C15A C16 113.2(11) . . ?
C14A C15A H15C 108.9 . . ?
C14A C15A H15D 108.9 . . ?
H15C C15A H15D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 Cl1 -160.6(4) . . . . ?
Fe1 N1 C1 C2 14.6(8) . . . . ?
Fe1 N2 C2 Cl2 -176.7(4) . . . . ?
Fe1 N2 C2 C1 1.9(8) . . . . ?
Fe1 N3 C3 Cl3 -169.5(3) . . . . ?
Fe1 N3 C3 C4 8.5(7) . . . . ?
Fe1 N4 C4 Cl4 -172.6(4) . . . . ?
Fe1 N4 C4 C3 6.2(8) . . . . ?
Fe1 N5 C5 N7 -179.8(6) . . . . ?
Fe1 N5 C5 C6 1.7(8) . . . . ?
Fe1 N6 C6 N8 -168.4(6) . . . . ?
Fe1 N6 C6 C5 12.8(8) . . . . ?
Cl1 C1 C2 Cl2 -16.7(9) . . . . ?
Cl1 C1 C2 N2 164.7(5) . . . . ?
Cl3 C3 C4 Cl4 -12.7(9) . . . . ?
Cl3 C3 C4 N4 168.6(5) . . . . ?
O1 N1 C1 Cl1 0.5(9) . . . . ?
O1 N1 C1 C2 175.7(6) . . . . ?
O2 N2 C2 Cl2 -6.6(9) . . . . ?
O2 N2 C2 C1 171.9(6) . . . . ?
O3 N3 C3 Cl3 -5.2(8) . . . . ?
O3 N3 C3 C4 172.8(5) . . . . ?
O4 N4 C4 Cl4 -6.6(9) . . . . ?
O4 N4 C4 C3 172.2(5) . . . . ?
O5 N5 C5 N7 -8.6(11) . . . . ?
O5 N5 C5 C6 172.9(6) . . . . ?
O6 N6 C6 N8 -9.7(11) . . . . ?
O6 N6 C6 C5 171.5(5) . . . . ?
N1 O1 B1 O3 48.3(7) . . . . ?
N1 O1 B1 O5 -70.6(7) . . . . ?
N1 O1 B1 C9 164.0(5) . . . . ?
N1 C1 C2 Cl2 168.1(5) . . . . ?
N1 C1 C2 N2 -10.5(9) . . . . ?
N2 O2 B2 O4 -65.1(7) . . . . ?
N2 O2 B2 O6 54.1(9) . . . . ?
N2 O2 B2 C13 177.9(7) . . . . ?
N3 O3 B1 O1 -66.4(6) . . . . ?
N3 O3 B1 O5 54.4(7) . . . . ?
N3 O3 B1 C9 179.1(5) . . . . ?
N3 C3 C4 Cl4 169.4(5) . . . . ?
N3 C3 C4 N4 -9.4(9) . . . . ?
N4 O4 B2 O2 52.2(7) . . . . ?
N4 O4 B2 O6 -67.7(8) . . . . ?
N4 O4 B2 C13 168.2(7) . . . . ?
N5 O5 B1 O1 50.6(7) . . . . ?
N5 O5 B1 O3 -69.0(7) . . . . ?
N5 O5 B1 C9 170.7(6) . . . . ?
N5 C5 C6 N6 -9.1(9) . . . . ?
N5 C5 C6 N8 172.0(7) . . . . ?
N6 O6 B2 O2 -66.5(8) . . . . ?
N6 O6 B2 O4 52.4(8) . . . . ?
N6 O6 B2 C13 173.5(6) . . . . ?
N7 C5 C6 N6 172.1(7) . . . . ?
N7 C5 C6 N8 -6.7(11) . . . . ?
N7 C7 C8 N8 -52.7(9) . . . . ?
C5 N7 C7 C8 40.0(10) . . . . ?
C6 N8 C8 C7 39.9(10) . . . . ?
C7 N7 C5 N5 171.7(8) . . . . ?
C7 N7 C5 C6 -9.9(11) . . . . ?
C8 N8 C6 N6 171.0(7) . . . . ?
C8 N8 C6 C5 -10.4(10) . . . . ?
C9 C10 C11 C12 179.8(8) . . . . ?
C10 C9 B1 O1 -58.2(8) . . . . ?
C10 C9 B1 O3 58.4(9) . . . . ?
C10 C9 B1 O5 178.7(7) . . . . ?
C13 C14 C15 C16 176.9(11) . . . . ?
C13 C14A C15A C16 -158.0(12) . . . . ?
C14 C13 B2 O2 57.1(10) . . . . ?
C14 C13 B2 O4 -59.8(9) . . . . ?
C14 C13 B2 O6 178.8(8) . . . . ?
C14 C13 C14A C15A -6.9(12) . . . . ?
C14 C15 C16 C15A -1.9(12) . . . . ?
C15 C16 C15A C14A 19.6(13) . . . . ?
B1 O1 N1 Fe1 18.3(7) . . . . ?
B1 O1 N1 C1 -141.7(6) . . . . ?
B1 O3 N3 Fe1 15.6(7) . . . . ?
B1 O3 N3 C3 -147.1(6) . . . . ?
B1 O5 N5 Fe1 14.3(8) . . . . ?
B1 O5 N5 C5 -156.2(7) . . . . ?
B1 C9 C10 C11 167.8(8) . . . . ?
B2 O2 N2 Fe1 11.6(8) . . . . ?
B2 O2 N2 C2 -157.8(7) . . . . ?
B2 O4 N4 Fe1 11.2(7) . . . . ?
B2 O4 N4 C4 -153.9(6) . . . . ?
B2 O6 N6 Fe1 13.6(7) . . . . ?
B2 O6 N6 C6 -143.6(6) . . . . ?
B2 C13 C14 C15 168.8(11) . . . . ?
B2 C13 C14A C15A -67.6(16) . . . . ?
C14A C13 C14 C15 32.2(13) . . . . ?
C14A C13 B2 O2 92.4(12) . . . . ?
C14A C13 B2 O4 -24.6(14) . . . . ?
C14A C13 B2 O6 -146.0(11) . . . . ?

####################################################################### 
# 
# 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_gz94
_database_code_depnum_ccdc_archive 'CCDC 1433326'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2017-11-09 downloaded from the CCDC.
;
_audit_creation_date             2015-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H30 B2 Fe N6 O12'
_chemical_formula_sum            'C32 H30 B2 Fe N6 O12'
_chemical_formula_weight         768.09
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z+1/4'
3 '-x, -y, z+1/2'
4 'y+1/2, -x+1/2, z+3/4'
5 'x+1/2, -y+1/2, -z+3/4'
6 '-x+1/2, y+1/2, -z+1/4'
7 'y, x, -z'
8 '-y, -x, -z+1/2'

_cell_length_a                   11.0772(2)
_cell_length_b                   11.0772(2)
_cell_length_c                   26.6909(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3275.09(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.39
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0568 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8566.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29809
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.99
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                4529
_reflns_number_total             4981
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(16)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.02) H4(0.025) H5(0.029) H6(0.026) H9A(0.017) H9B(0.017)
 H10A(0.022) H10B(0.022) H11A(0.025) H11B(0.025) H12A(0.037) H12B(0.037)
 H12C(0.037) H15(0.022) H16(0.025)
 Fixed X: H3(-0.6618) H4(-0.597) H5(-0.462) H6(-0.3879) H9A(-0.7098) H9B(-
 0.8267) H10A(-0.7783) H10B(-0.6558) H11A(-0.8913) H11B(-0.769) H12A(-0.8384)
 H12B(-0.8276) H12C(-0.7086) H15(0.0108) H16(0.0791)
 Fixed Y: H3(0.7788) H4(0.9658) H5(1.0843) H6(1.0163) H9A(0.247) H9B(0.2784)
 H10A(0.1242) H10B(0.0964) H11A(0.0449) H11B(0.0191) H12A(-0.0976) H12B(-
 0.1618) H12C(-0.1165) H15(0.23) H16(0.0402)
 Fixed Z: Fe1(0.25) H3(0.4584) H4(0.4902) H5(0.4447) H6(0.3671) H9A(0.382)
 H9B(0.3492) H10A(0.2918) H10B(0.321) H11A(0.3594) H11B(0.3896) H12A(0.2983)
 H12B(0.3518) H12C(0.3234) H15(0.1976) H16(0.2237)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe -0.502853(16) 0.502853(16) 0.2500 0.01006(6) Uani 1 d . . 2 S T P
O1 O -0.66943(9) 0.46699(9) 0.33476(3) 0.01400(19) Uani 1 d . . 1 . . .
O2 O -0.33986(9) 0.71072(9) 0.23898(3) 0.01368(19) Uani 1 d . . 1 . . .
O3 O -0.60050(9) 0.67330(9) 0.37850(3) 0.01507(19) Uani 1 d . . 1 . . .
O4 O -0.42848(9) 0.81760(9) 0.32216(4) 0.0169(2) Uani 1 d . . 1 . . .
O5 O -0.29429(9) 0.53636(9) 0.18396(4) 0.01399(18) Uani 1 d . . 1 . . .
O6 O -0.18733(9) 0.33448(9) 0.21664(4) 0.01476(19) Uani 1 d . . 1 . . .
N1 N -0.59200(10) 0.54312(10) 0.30973(4) 0.0121(2) Uani 1 d . . 1 . . .
N2 N -0.41942(10) 0.64918(10) 0.26925(4) 0.0114(2) Uani 1 d . . 1 . . .
N3 N -0.35609(10) 0.46084(10) 0.21546(4) 0.0117(2) Uani 1 d . . 1 . . .
C1 C -0.55732(12) 0.63971(12) 0.33338(5) 0.0124(2) Uani 1 d . . 1 . . .
C2 C -0.55902(13) 0.78612(12) 0.39509(5) 0.0139(3) Uani 1 d . . 1 . . .
C3 C -0.60526(13) 0.82634(13) 0.44030(5) 0.0168(3) Uani 1 d . . 1 . . .
H3 H -0.6618 0.7788 0.4584 0.020 Uiso 1 calc . . 1 R . .
C4 C -0.56742(14) 0.93791(13) 0.45891(6) 0.0207(3) Uani 1 d . . 1 . . .
H4 H -0.5970 0.9658 0.4902 0.025 Uiso 1 calc . . 1 R . .
C5 C -0.48690(14) 1.00820(14) 0.43192(6) 0.0245(3) Uani 1 d . . 1 . . .
H5 H -0.4620 1.0843 0.4447 0.029 Uiso 1 calc . . 1 R . .
C6 C -0.44210(15) 0.96771(14) 0.38594(6) 0.0215(3) Uani 1 d . . 1 . . .
H6 H -0.3879 1.0163 0.3671 0.026 Uiso 1 calc . . 1 R . .
C7 C -0.47774(12) 0.85574(13) 0.36814(5) 0.0152(3) Uani 1 d . . 1 . . .
C8 C -0.46339(12) 0.70552(12) 0.30766(5) 0.0132(2) Uani 1 d . . 1 . . .
C9 C -0.74240(12) 0.24904(12) 0.34743(5) 0.0138(2) Uani 1 d . . 1 . . .
H9A H -0.7098 0.2470 0.3820 0.017 Uiso 1 calc . . 1 R . .
H9B H -0.8267 0.2784 0.3492 0.017 Uiso 1 calc . . 1 R . .
C10 C -0.74101(14) 0.12115(13) 0.32548(5) 0.0180(3) Uani 1 d . . 1 . . .
H10A H -0.7783 0.1242 0.2918 0.022 Uiso 1 calc . . 1 R . .
H10B H -0.6558 0.0964 0.3210 0.022 Uiso 1 calc . . 1 R . .
C11 C -0.80496(15) 0.02363(13) 0.35571(6) 0.0208(3) Uani 1 d . . 1 . . .
H11A H -0.8913 0.0449 0.3594 0.025 Uiso 1 calc . . 1 R . .
H11B H -0.7690 0.0191 0.3896 0.025 Uiso 1 calc . . 1 R . .
C12 C -0.79391(15) -0.09905(14) 0.32999(7) 0.0244(3) Uani 1 d . . 1 . . .
H12A H -0.8384 -0.0976 0.2983 0.037 Uiso 1 calc . . 1 GR . .
H12B H -0.8276 -0.1618 0.3518 0.037 Uiso 1 calc . . 1 GR . .
H12C H -0.7086 -0.1165 0.3234 0.037 Uiso 1 calc . . 1 GR . .
C13 C -0.30000(12) 0.36604(12) 0.23129(5) 0.0121(2) Uani 1 d . . 1 . . .
C14 C -0.14996(12) 0.22134(12) 0.23440(5) 0.0137(2) Uani 1 d . . 1 . . .
C15 C -0.03795(13) 0.18118(13) 0.21878(5) 0.0182(3) Uani 1 d . . 1 . . .
H15 H 0.0108 0.2300 0.1976 0.022 Uiso 1 calc . . 1 R . .
C16 C 0.00250(14) 0.06877(13) 0.23436(6) 0.0206(3) Uani 1 d . . 1 . . .
H16 H 0.0791 0.0402 0.2237 0.025 Uiso 1 calc . . 1 R . .
B1 B -0.66423(14) 0.34003(13) 0.31447(5) 0.0126(2) Uani 1 d . . 1 . . .


_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 N1 1.9276(11) 8 ?
Fe1 N1 1.9275(11) . ?
Fe1 N2 1.9353(11) . ?
Fe1 N2 1.9353(11) 8 ?
Fe1 N3 1.9260(11) . ?
Fe1 N3 1.9260(11) 8 ?
O1 N1 1.3760(14) . ?
O1 B1 1.5083(18) . ?
O2 N2 1.3763(14) . ?
O2 B1 1.5165(17) 8 ?
O3 C1 1.3481(16) . ?
O3 C2 1.4032(16) . ?
O4 C7 1.4079(16) . ?
O4 C8 1.3568(16) . ?
O5 N3 1.3694(14) . ?
O5 B1 1.5049(18) 8 ?
O6 C13 1.3538(16) . ?
O6 C14 1.4024(16) . ?
N1 C1 1.3004(17) . ?
N2 C8 1.2954(17) . ?
N3 C13 1.2912(17) . ?
C1 C8 1.4440(18) . ?
C2 C3 1.3846(19) . ?
C2 C7 1.387(2) . ?
C3 C4 1.396(2) . ?
C4 C5 1.386(2) . ?
C5 C6 1.398(2) . ?
C6 C7 1.386(2) . ?
C9 C10 1.5331(19) . ?
C9 B1 1.5936(18) . ?
C10 C11 1.5231(19) . ?
C11 C12 1.527(2) . ?
C13 C13 1.438(3) 8 ?
C14 C14 1.394(3) 8 ?
C14 C15 1.3825(19) . ?
C15 C16 1.387(2) . ?
C16 C16 1.394(3) 8 ?
B1 O2 1.5167(17) 8 ?
B1 O5 1.5049(18) 8 ?

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
N1 Fe1 N1 116.55(7) . 8 ?
N1 Fe1 N2 80.29(5) . . ?
N1 Fe1 N2 84.32(5) . 8 ?
N1 Fe1 N2 84.32(5) 8 . ?
N1 Fe1 N2 80.29(5) 8 8 ?
N2 Fe1 N2 150.51(7) 8 . ?
N3 Fe1 N1 152.15(5) 8 8 ?
N3 Fe1 N1 85.60(5) . 8 ?
N3 Fe1 N1 152.16(5) . . ?
N3 Fe1 N1 85.60(5) 8 . ?
N3 Fe1 N2 117.68(5) 8 . ?
N3 Fe1 N2 85.77(5) . . ?
N3 Fe1 N2 117.68(5) . 8 ?
N3 Fe1 N2 85.77(5) 8 8 ?
N3 Fe1 N3 79.70(7) . 8 ?
N1 O1 B1 111.91(10) . . ?
N2 O2 B1 112.54(9) . 8 ?
C1 O3 C2 114.30(11) . . ?
C8 O4 C7 114.37(11) . . ?
N3 O5 B1 112.93(10) . 8 ?
C13 O6 C14 113.90(10) . . ?
O1 N1 Fe1 125.40(8) . . ?
C1 N1 Fe1 116.14(9) . . ?
C1 N1 O1 116.91(11) . . ?
O2 N2 Fe1 124.39(8) . . ?
C8 N2 Fe1 115.72(9) . . ?
C8 N2 O2 117.83(11) . . ?
O5 N3 Fe1 124.62(8) . . ?
C13 N3 Fe1 116.49(9) . . ?
C13 N3 O5 117.21(11) . . ?
O3 C1 C8 122.75(12) . . ?
N1 C1 O3 123.78(12) . . ?
N1 C1 C8 113.42(12) . . ?
C3 C2 O3 116.13(12) . . ?
C3 C2 C7 120.89(13) . . ?
C7 C2 O3 122.98(12) . . ?
C2 C3 C4 118.94(13) . . ?
C5 C4 C3 120.36(13) . . ?
C4 C5 C6 120.31(14) . . ?
C7 C6 C5 119.15(14) . . ?
C2 C7 O4 122.47(12) . . ?
C6 C7 O4 117.19(12) . . ?
C6 C7 C2 120.33(13) . . ?
O4 C8 C1 122.12(11) . . ?
N2 C8 O4 124.02(12) . . ?
N2 C8 C1 113.83(12) . . ?
C10 C9 B1 111.59(11) . . ?
C11 C10 C9 116.63(12) . . ?
C10 C11 C12 110.83(13) . . ?
O6 C13 C13 122.57(7) . 8 ?
N3 C13 O6 123.99(12) . . ?
N3 C13 C13 113.34(8) . 8 ?
C14 C14 O6 122.77(7) 8 . ?
C15 C14 O6 116.78(12) . . ?
C15 C14 C14 120.44(8) . 8 ?
C14 C15 C16 119.23(13) . . ?
C15 C16 C16 120.33(8) . 8 ?
O1 B1 O2 109.03(11) . 8 ?
O1 B1 C9 111.76(11) . . ?
O2 B1 C9 109.51(10) 8 . ?
O5 B1 O1 109.87(11) 8 . ?
O5 B1 O2 110.21(11) 8 8 ?
O5 B1 C9 106.45(11) 8 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 O3 -172.30(10) . . . . ?
Fe1 N1 C1 C8 5.04(15) . . . . ?
Fe1 N2 C8 O4 -170.03(10) . . . . ?
Fe1 N2 C8 C1 8.00(15) . . . . ?
Fe1 N3 C13 O6 -169.42(10) . . . . ?
Fe1 N3 C13 C13 6.99(18) . . . 8 ?
O1 N1 C1 O3 -5.73(19) . . . . ?
O1 N1 C1 C8 171.61(11) . . . . ?
O2 N2 C8 O4 -5.61(19) . . . . ?
O2 N2 C8 C1 172.42(11) . . . . ?
O3 C1 C8 O4 -13.1(2) . . . . ?
O3 C1 C8 N2 168.87(12) . . . . ?
O3 C2 C3 C4 179.90(13) . . . . ?
O3 C2 C7 O4 -1.1(2) . . . . ?
O3 C2 C7 C6 178.58(13) . . . . ?
O5 N3 C13 O6 -3.49(19) . . . . ?
O5 N3 C13 C13 172.92(13) . . . 8 ?
O6 C14 C15 C16 -178.67(13) . . . . ?
N1 Fe1 N1 O1 115.38(10) 8 . . . ?
N1 Fe1 N1 C1 -79.34(9) 8 . . . ?
N1 Fe1 N2 O2 -167.53(11) . . . . ?
N1 Fe1 N2 O2 -49.33(10) 8 . . . ?
N1 Fe1 N2 C8 113.94(10) 8 . . . ?
N1 Fe1 N2 C8 -4.26(10) . . . . ?
N1 Fe1 N3 O5 -108.21(12) . . . . ?
N1 Fe1 N3 O5 36.27(10) 8 . . . ?
N1 Fe1 N3 C13 56.56(15) . . . . ?
N1 Fe1 N3 C13 -158.96(10) 8 . . . ?
N1 O1 B1 O2 -65.33(13) . . . 8 ?
N1 O1 B1 O5 55.54(13) . . . 8 ?
N1 O1 B1 C9 173.47(10) . . . . ?
N1 C1 C8 O4 169.57(12) . . . . ?
N1 C1 C8 N2 -8.51(17) . . . . ?
N2 Fe1 N1 O1 39.22(10) 8 . . . ?
N2 Fe1 N1 O1 -166.03(11) . . . . ?
N2 Fe1 N1 C1 -0.75(10) . . . . ?
N2 Fe1 N1 C1 -155.50(10) 8 . . . ?
N2 Fe1 N2 O2 -107.98(10) 8 . . . ?
N2 Fe1 N2 C8 55.29(9) 8 . . . ?
N2 Fe1 N3 O5 -48.34(10) . . . . ?
N2 Fe1 N3 O5 112.89(10) 8 . . . ?
N2 Fe1 N3 C13 116.43(10) . . . . ?
N2 Fe1 N3 C13 -82.33(10) 8 . . . ?
N3 Fe1 N1 O1 -46.96(10) 8 . . . ?
N3 Fe1 N1 O1 -104.98(12) . . . . ?
N3 Fe1 N1 C1 60.30(15) . . . . ?
N3 Fe1 N1 C1 118.32(10) 8 . . . ?
N3 Fe1 N2 O2 36.66(10) . . . . ?
N3 Fe1 N2 O2 112.70(10) 8 . . . ?
N3 Fe1 N2 C8 -160.07(10) . . . . ?
N3 Fe1 N2 C8 -84.03(11) 8 . . . ?
N3 Fe1 N3 O5 -167.48(12) 8 . . . ?
N3 Fe1 N3 C13 -2.70(7) 8 . . . ?
C1 O3 C2 C3 177.33(12) . . . . ?
C1 O3 C2 C7 -1.83(19) . . . . ?
C2 O3 C1 N1 -174.41(12) . . . . ?
C2 O3 C1 C8 8.50(18) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
C3 C2 C7 O4 179.74(13) . . . . ?
C3 C2 C7 C6 -0.5(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C7 -1.0(2) . . . . ?
C5 C6 C7 O4 -178.76(14) . . . . ?
C5 C6 C7 C2 1.5(2) . . . . ?
C7 O4 C8 N2 -172.98(13) . . . . ?
C7 O4 C8 C1 9.15(18) . . . . ?
C7 C2 C3 C4 -0.9(2) . . . . ?
C8 O4 C7 C2 -2.57(19) . . . . ?
C8 O4 C7 C6 177.70(13) . . . . ?
C9 C10 C11 C12 -178.76(13) . . . . ?
C10 C9 B1 O1 177.71(11) . . . . ?
C10 C9 B1 O2 56.79(15) . . . 8 ?
C10 C9 B1 O5 -62.34(14) . . . 8 ?
C13 O6 C14 C14 -1.9(2) . . . 8 ?
C13 O6 C14 C15 176.97(12) . . . . ?
C14 O6 C13 N3 -173.33(12) . . . . ?
C14 O6 C13 C13 10.6(2) . . . 8 ?
C14 C14 C15 C16 0.2(3) 8 . . . ?
C14 C15 C16 C16 -0.4(3) . . . 8 ?
B1 O1 N1 Fe1 8.19(14) . . . . ?
B1 O1 N1 C1 -156.99(11) . . . . ?
B1 O2 N2 Fe1 9.80(15) 8 . . . ?
B1 O2 N2 C8 -153.15(12) 8 . . . ?
B1 O5 N3 Fe1 10.03(14) 8 . . . ?
B1 O5 N3 C13 -154.64(12) 8 . . . ?
B1 C9 C10 C11 175.65(12) . . . . ?

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

data_gz59
_database_code_depnum_ccdc_archive 'CCDC 1433325'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2017-11-09 downloaded from the CCDC.
;
_audit_creation_date             2013-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'1.5(C18 H26 B2 Cl2 Fe N6 O6 S4), 0.5(C20 H30 B2 Fe N6 O6 S6)'
_chemical_formula_sum            'C37 H54 B4 Cl3 Fe2 N12 O12 S9'
_chemical_formula_weight         1408.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.4860(4)
_cell_length_b                   15.3721(3)
_cell_length_c                   15.7873(4)
_cell_angle_alpha                117.4170(10)
_cell_angle_beta                 99.084(2)
_cell_angle_gamma                107.0350(10)
_cell_volume                     2800.58(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.70
_cell_measurement_theta_min      3.34
_exptl_absorpt_coefficient_mu    9.191
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35554
_diffrn_reflns_theta_full        67.77
_diffrn_reflns_theta_max         67.77
_diffrn_reflns_theta_min         3.34
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_number_gt                7854
_reflns_number_total             9471
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         9471
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S9-C37A
 1.7 with sigma of 0.02
 C38A-S10
 1.7 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C37A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C38A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uiso(Cl1) = Uiso(S9) = Uiso(S10) = Uiso(Cl2A)
4. Others
 Fixed Sof: Cl1(0.5) S10(0.5) S9(0.5) Cl2A(0.5) C37A(0.5) H37A(0.5) H37B(0.5)
 C38A(0.5) H38A(0.5) H38B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C37A(H37A,H37B), C38A(H38A,H38B)
5.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C14(H14A,H14B,H14C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe2 Fe 0.02989(5) 0.31759(5) 0.71873(5) 0.02348(16) Uani 1 1 d . . . .
Cl3 Cl -0.30764(8) 0.18475(9) 0.61507(8) 0.0350(3) Uani 1 1 d . . . .
Cl4 Cl -0.20778(9) 0.36555(8) 0.55780(8) 0.0333(2) Uani 1 1 d . . . .
S5 S 0.13518(9) 0.50032(9) 1.05481(8) 0.0337(3) Uani 1 1 d . . . .
S6 S 0.25882(9) 0.64927(8) 0.95467(8) 0.0329(3) Uani 1 1 d . . . .
S7 S 0.11042(9) 0.03991(9) 0.63505(8) 0.0324(3) Uani 1 1 d . . . .
S8 S 0.19936(9) 0.18448(9) 0.51809(8) 0.0331(3) Uani 1 1 d . . . .
O7 O -0.1409(2) 0.1597(2) 0.7153(2) 0.0288(7) Uani 1 1 d . . . .
O8 O 0.0146(2) 0.4445(2) 0.6319(2) 0.0280(7) Uani 1 1 d . . . .
O9 O -0.0152(2) 0.3021(2) 0.8851(2) 0.0280(7) Uani 1 1 d . . . .
O10 O 0.1879(2) 0.5031(2) 0.7430(2) 0.0287(7) Uani 1 1 d . . . .
O11 O 0.0274(2) 0.1583(2) 0.7691(2) 0.0273(7) Uani 1 1 d . . . .
O12 O 0.1146(2) 0.3388(2) 0.5713(2) 0.0298(7) Uani 1 1 d . . . .
N7 N -0.1106(3) 0.2273(3) 0.6827(2) 0.0244(8) Uani 1 1 d . . . .
N8 N -0.0359(3) 0.3752(3) 0.6571(2) 0.0267(8) Uani 1 1 d . . . .
N9 N 0.0372(3) 0.3673(3) 0.8561(2) 0.0248(8) Uani 1 1 d . . . .
N10 N 0.1434(3) 0.4549(3) 0.7898(3) 0.0253(8) Uani 1 1 d . . . .
N11 N 0.0625(3) 0.2068(3) 0.7197(2) 0.0251(8) Uani 1 1 d . . . .
N12 N 0.0878(3) 0.2790(3) 0.6135(2) 0.0256(8) Uani 1 1 d . . . .
C19 C -0.1791(3) 0.2481(3) 0.6412(3) 0.0276(10) Uani 1 1 d . . . .
C20 C -0.1361(3) 0.3313(3) 0.6228(3) 0.0270(9) Uani 1 1 d . . . .
C21 C 0.1114(3) 0.4598(3) 0.9282(3) 0.0261(9) Uani 1 1 d . . . .
C22 C 0.1683(3) 0.5168(3) 0.8881(3) 0.0247(9) Uani 1 1 d . . . .
C23 C 0.2493(4) 0.6951(4) 1.0797(3) 0.0408(12) Uani 1 1 d . . . .
H23A H 0.3062 0.7671 1.1291 0.049 Uiso 1 1 calc . . R .
H23B H 0.1837 0.7028 1.0789 0.049 Uiso 1 1 calc . . R .
C24 C 0.2538(4) 0.6193(4) 1.1141(3) 0.0419(12) Uani 1 1 d . . . .
H24A H 0.2707 0.6581 1.1888 0.050 Uiso 1 1 calc . . R .
H24B H 0.3098 0.5973 1.0987 0.050 Uiso 1 1 calc . . R .
C25 C 0.1016(3) 0.1571(3) 0.6526(3) 0.0257(9) Uani 1 1 d . . . .
C26 C 0.1263(3) 0.2072(3) 0.5962(3) 0.0259(9) Uani 1 1 d . . . .
C27 C 0.2379(5) 0.0893(4) 0.5364(5) 0.0539(14) Uani 1 1 d . . . .
H27A H 0.2683 0.0571 0.4844 0.065 Uiso 1 1 calc . . R .
H27B H 0.2926 0.1302 0.6037 0.065 Uiso 1 1 calc . . R .
C28 C 0.1557(5) 0.0015(4) 0.5305(4) 0.0516(14) Uani 1 1 d . . . .
H28A H 0.1810 -0.0536 0.5247 0.062 Uiso 1 1 calc . . R .
H28B H 0.0968 -0.0328 0.4676 0.062 Uiso 1 1 calc . . R .
C29 C -0.1035(3) 0.1111(3) 0.8450(3) 0.0293(10) Uani 1 1 d . . . .
H29A H -0.0476 0.1214 0.8984 0.035 Uiso 1 1 calc . . R .
H29B H -0.1525 0.1349 0.8765 0.035 Uiso 1 1 calc . . R .
C30 C -0.1591(4) -0.0084(4) 0.7623(4) 0.0427(13) Uani 1 1 d . . . .
H30A H -0.2173 -0.0185 0.7111 0.051 Uiso 1 1 calc . . R .
H30B H -0.1112 -0.0303 0.7278 0.051 Uiso 1 1 calc . . R .
C31 C -0.2006(4) -0.0836(4) 0.7981(4) 0.0512(14) Uani 1 1 d . . . .
H31A H -0.2312 -0.1590 0.7392 0.061 Uiso 1 1 calc . . R .
H31B H -0.1425 -0.0753 0.8480 0.061 Uiso 1 1 calc . . R .
C32 C -0.2774(5) -0.0643(6) 0.8443(7) 0.083(2) Uani 1 1 d . . . .
H32A H -0.3268 -0.0552 0.8025 0.124 Uiso 1 1 calc . . GR .
H32B H -0.2436 0.0012 0.9125 0.124 Uiso 1 1 calc . . GR .
H32C H -0.3136 -0.1258 0.8490 0.124 Uiso 1 1 calc . . GR .
C33 C 0.1667(4) 0.5220(4) 0.5917(3) 0.0321(10) Uani 1 1 d . . . .
H33A H 0.1134 0.4978 0.5283 0.038 Uiso 1 1 calc . . R .
H33B H 0.1811 0.5978 0.6413 0.038 Uiso 1 1 calc . . R .
C34 C 0.2651(3) 0.5188(3) 0.5688(3) 0.0315(10) Uani 1 1 d . . . .
H34A H 0.3031 0.5859 0.5720 0.038 Uiso 1 1 calc . . R .
H34B H 0.3092 0.5175 0.6225 0.038 Uiso 1 1 calc . . R .
C35 C 0.2466(4) 0.4224(4) 0.4654(3) 0.0375(11) Uani 1 1 d . . . .
H35A H 0.2150 0.3553 0.4644 0.045 Uiso 1 1 calc . . R .
H35B H 0.1972 0.4194 0.4119 0.045 Uiso 1 1 calc . . R .
C36 C 0.3438(5) 0.4272(4) 0.4410(4) 0.0535(14) Uani 1 1 d . . . .
H36A H 0.3291 0.3596 0.3784 0.080 Uiso 1 1 calc . . GR .
H36B H 0.3957 0.4377 0.4971 0.080 Uiso 1 1 calc . . GR .
H36C H 0.3700 0.4875 0.4317 0.080 Uiso 1 1 calc . . GR .
B3 B -0.0564(4) 0.1842(4) 0.8046(4) 0.0283(11) Uani 1 1 d . . . .
B4 B 0.1213(4) 0.4517(4) 0.6347(4) 0.0310(12) Uani 1 1 d . . . .
Fe1 Fe 0.38199(5) 0.15720(5) 0.89881(5) 0.02705(17) Uani 1 1 d . . . .
Cl1 Cl 0.5608(2) 0.2381(2) 1.20069(19) 0.0321(3) Uiso 0.50 1 d A 1 . .
S10 S 0.6396(3) 0.0991(3) 1.0141(2) 0.0321(3) Uiso 0.50 1 d A 2 D .
S1 S 0.06837(9) -0.05857(9) 0.84134(9) 0.0374(3) Uani 1 1 d . . . .
S2 S 0.16667(10) -0.17386(9) 0.64769(9) 0.0431(3) Uani 1 1 d . . . .
S3 S 0.35519(9) 0.44536(9) 0.91919(8) 0.0327(3) Uani 1 1 d . . . .
S4 S 0.47989(9) 0.33094(9) 0.74691(8) 0.0327(3) Uani 1 1 d . . . .
O1 O 0.4004(2) 0.2888(2) 1.1091(2) 0.0318(7) Uani 1 1 d . . . .
O2 O 0.5115(2) 0.0469(2) 0.8309(2) 0.0312(7) Uani 1 1 d . . . .
O3 O 0.2285(2) 0.1444(2) 0.9954(2) 0.0322(7) Uani 1 1 d . . . .
O4 O 0.3558(2) -0.0094(2) 0.6957(2) 0.0304(7) Uani 1 1 d . . . .
O5 O 0.2909(2) 0.3069(2) 0.9884(2) 0.0322(7) Uani 1 1 d . . . .
O6 O 0.5016(2) 0.1656(2) 0.7689(2) 0.0308(7) Uani 1 1 d . . . .
N1 N 0.4411(3) 0.2317(3) 1.0434(3) 0.0298(8) Uani 1 1 d A . . .
N2 N 0.4826(3) 0.1027(3) 0.9100(3) 0.0286(8) Uani 1 1 d . . . .
N3 N 0.2587(3) 0.0914(3) 0.9158(3) 0.0292(8) Uani 1 1 d . . . .
N4 N 0.3113(3) 0.0260(3) 0.7687(3) 0.0284(8) Uani 1 1 d . . . .
N5 N 0.3398(3) 0.2702(3) 0.9211(3) 0.0297(8) Uani 1 1 d . . . .
N6 N 0.4531(3) 0.2152(3) 0.8322(3) 0.0288(8) Uani 1 1 d . . . .
C1 C 0.5086(4) 0.2050(3) 1.0785(3) 0.0334(11) Uani 1 1 d . . . .
C2 C 0.5379(3) 0.1356(3) 1.0010(3) 0.0311(10) Uani 1 1 d A . . .
C3 C 0.1889(3) -0.0018(3) 0.8394(3) 0.0283(10) Uani 1 1 d . . . .
C4 C 0.2261(3) -0.0445(3) 0.7557(3) 0.0297(10) Uani 1 1 d . . . .
C5 C 0.0619(5) -0.2381(5) 0.6708(5) 0.0696(19) Uani 1 1 d . . . .
H5A H 0.0145 -0.3072 0.6072 0.084 Uiso 1 1 calc . . R .
H5B H 0.0863 -0.2545 0.7217 0.084 Uiso 1 1 calc . . R .
C6 C 0.0035(5) -0.1667(5) 0.7106(5) 0.0677(18) Uani 1 1 d . . . .
H6A H -0.0657 -0.2123 0.7027 0.081 Uiso 1 1 calc . . R .
H6B H -0.0056 -0.1360 0.6684 0.081 Uiso 1 1 calc . . R .
C7 C 0.3763(3) 0.3301(3) 0.8864(3) 0.0280(10) Uani 1 1 d . . . .
C8 C 0.4366(3) 0.2919(3) 0.8258(3) 0.0272(10) Uani 1 1 d . . . .
C9 C 0.4194(5) 0.4231(4) 0.7585(4) 0.0565(16) Uani 1 1 d . . . .
H9A H 0.4489 0.4632 0.7279 0.068 Uiso 1 1 calc . . R .
H9B H 0.3450 0.3799 0.7185 0.068 Uiso 1 1 calc . . R .
C10 C 0.4314(5) 0.5017(4) 0.8635(4) 0.0505(14) Uani 1 1 d . . . .
H10A H 0.4129 0.5589 0.8637 0.061 Uiso 1 1 calc . . R .
H10B H 0.5046 0.5361 0.9065 0.061 Uiso 1 1 calc . . R .
C11 C 0.2452(4) 0.3217(4) 1.1405(3) 0.0345(11) Uani 1 1 d . . . .
H11A H 0.2615 0.3072 1.1947 0.041 Uiso 1 1 calc . . R .
H11B H 0.2799 0.4006 1.1717 0.041 Uiso 1 1 calc . . R .
C12 C 0.1291(4) 0.2866(4) 1.1013(3) 0.0330(10) Uani 1 1 d . . . .
H12A H 0.1115 0.2930 1.0418 0.040 Uiso 1 1 calc . . R .
H12B H 0.0937 0.2097 1.0779 0.040 Uiso 1 1 calc . . R .
C13 C 0.0889(4) 0.3518(4) 1.1797(3) 0.0404(12) Uani 1 1 d . . . .
H13A H 0.1003 0.3396 1.2361 0.048 Uiso 1 1 calc . . R .
H13B H 0.1290 0.4293 1.2081 0.048 Uiso 1 1 calc . . R .
C14 C -0.0243(4) 0.3241(4) 1.1380(4) 0.0465(13) Uani 1 1 d . . . .
H14A H -0.0361 0.3381 1.0834 0.070 Uiso 1 1 calc . . GR .
H14B H -0.0451 0.3687 1.1924 0.070 Uiso 1 1 calc . . GR .
H14C H -0.0649 0.2478 1.1110 0.070 Uiso 1 1 calc . . GR .
C15 C 0.5186(4) -0.0052(3) 0.6564(3) 0.0323(10) Uani 1 1 d . . . .
H15A H 0.4971 0.0037 0.5993 0.039 Uiso 1 1 calc . . R .
H15B H 0.5945 0.0331 0.6872 0.039 Uiso 1 1 calc . . R .
C16 C 0.4881(3) -0.1250(3) 0.6141(3) 0.0308(10) Uani 1 1 d . . . .
H16A H 0.5055 -0.1348 0.6714 0.037 Uiso 1 1 calc . . R .
H16B H 0.4127 -0.1644 0.5789 0.037 Uiso 1 1 calc . . R .
C17 C 0.5408(4) -0.1741(4) 0.5403(3) 0.0370(11) Uani 1 1 d . . . .
H17A H 0.6159 -0.1394 0.5770 0.044 Uiso 1 1 calc . . R .
H17B H 0.5285 -0.1588 0.4861 0.044 Uiso 1 1 calc . . R .
C18 C 0.5024(5) -0.2957(4) 0.4918(4) 0.0485(13) Uani 1 1 d . . . .
H18A H 0.4303 -0.3314 0.4477 0.073 Uiso 1 1 calc . . GR .
H18B H 0.5083 -0.3118 0.5452 0.073 Uiso 1 1 calc . . GR .
H18C H 0.5441 -0.3219 0.4514 0.073 Uiso 1 1 calc . . GR .
B1 B 0.2915(4) 0.2645(4) 1.0570(4) 0.0315(12) Uani 1 1 d . . . .
B2 B 0.4708(4) 0.0496(4) 0.7383(4) 0.0316(12) Uani 1 1 d . . . .
S9 S 0.5470(2) 0.2606(2) 1.2088(2) 0.0321(3) Uiso 0.50 1 d A 2 D .
Cl2A Cl 0.6347(3) 0.1012(3) 1.0313(2) 0.0321(3) Uiso 0.50 1 d A 1 . .
C37A C 0.6248(10) 0.1946(9) 1.2112(10) 0.071(4) Uani 0.50 1 d A 2 D U
H37A H 0.6670 0.2281 1.2829 0.085 Uiso 0.50 1 calc A 2 R .
H37B H 0.5802 0.1188 1.1852 0.085 Uiso 0.50 1 calc A 2 R .
C38A C 0.6985(10) 0.1946(10) 1.1492(8) 0.064(3) Uani 0.50 1 d A 2 D U
H38A H 0.7547 0.1795 1.1754 0.077 Uiso 0.50 1 calc A 2 R .
H38B H 0.7301 0.2678 1.1617 0.077 Uiso 0.50 1 calc A 2 R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N7 1.909(4) . ?
Fe2 N8 1.906(3) . ?
Fe2 N9 1.911(3) . ?
Fe2 N10 1.903(3) . ?
Fe2 N11 1.903(3) . ?
Fe2 N12 1.907(4) . ?
Cl3 C19 1.705(5) . ?
Cl4 C20 1.700(4) . ?
S5 C21 1.736(4) . ?
S5 C24 1.802(5) . ?
S6 C22 1.732(4) . ?
S6 C23 1.809(5) . ?
S7 C25 1.739(4) . ?
S7 C28 1.781(5) . ?
S8 C26 1.731(5) . ?
S8 C27 1.830(6) . ?
O7 N7 1.355(4) . ?
O7 B3 1.524(5) . ?
O8 N8 1.361(4) . ?
O8 B4 1.509(6) . ?
O9 N9 1.371(4) . ?
O9 B3 1.504(6) . ?
O10 N10 1.373(4) . ?
O10 B4 1.506(5) . ?
O11 N11 1.364(4) . ?
O11 B3 1.495(6) . ?
O12 N12 1.370(4) . ?
O12 B4 1.514(6) . ?
N7 C19 1.300(5) . ?
N8 C20 1.302(6) . ?
N9 C21 1.304(5) . ?
N10 C22 1.306(5) . ?
N11 C25 1.313(5) . ?
N12 C26 1.317(5) . ?
C19 C20 1.429(6) . ?
C21 C22 1.449(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.509(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.443(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.470(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(6) . ?
C29 B3 1.576(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.523(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.451(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.533(7) . ?
C33 B4 1.570(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.529(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.508(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Fe1 N1 1.912(4) . ?
Fe1 N2 1.904(4) . ?
Fe1 N3 1.905(4) . ?
Fe1 N4 1.910(3) . ?
Fe1 N5 1.909(4) . ?
Fe1 N6 1.906(4) . ?
Cl1 C1 1.722(5) . ?
S10 C2 1.737(6) . ?
S10 C38A 1.800(11) . ?
S1 C3 1.721(5) . ?
S1 C6 1.795(6) . ?
S2 C4 1.736(4) . ?
S2 C5 1.744(7) . ?
S3 C7 1.739(4) . ?
S3 C10 1.785(6) . ?
S4 C8 1.737(4) . ?
S4 C9 1.830(6) . ?
O1 N1 1.362(5) . ?
O1 B1 1.505(6) . ?
O2 N2 1.364(5) . ?
O2 B2 1.511(6) . ?
O3 N3 1.368(5) . ?
O3 B1 1.506(5) . ?
O4 N4 1.379(5) . ?
O4 B2 1.500(6) . ?
O5 N5 1.367(5) . ?
O5 B1 1.499(6) . ?
O6 N6 1.382(5) . ?
O6 B2 1.512(6) . ?
N1 C1 1.305(6) . ?
N2 C2 1.301(5) . ?
N3 C3 1.305(5) . ?
N4 C4 1.293(6) . ?
N5 C7 1.303(5) . ?
N6 C8 1.313(5) . ?
C1 C2 1.430(7) . ?
C1 S9 1.736(5) . ?
C2 Cl2A 1.711(6) . ?
C3 C4 1.449(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.546(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.439(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.476(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.528(7) . ?
C11 B1 1.587(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.515(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(6) . ?
C15 B2 1.575(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
S9 C37A 1.731(12) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.557(17) . ?
C38A H38A 0.9900 . ?
C38A H38B 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
N7 Fe2 N9 85.59(14) . . ?
N8 Fe2 N7 80.23(14) . . ?
N8 Fe2 N9 115.13(15) . . ?
N8 Fe2 N12 86.91(15) . . ?
N10 Fe2 N7 152.07(15) . . ?
N10 Fe2 N8 85.56(14) . . ?
N10 Fe2 N9 78.84(14) . . ?
N10 Fe2 N12 86.32(15) . . ?
N11 Fe2 N7 87.14(15) . . ?
N11 Fe2 N8 154.28(14) . . ?
N11 Fe2 N9 85.84(14) . . ?
N11 Fe2 N10 114.37(15) . . ?
N11 Fe2 N12 78.79(15) . . ?
N12 Fe2 N7 116.53(14) . . ?
N12 Fe2 N9 151.98(15) . . ?
C21 S5 C24 100.3(2) . . ?
C22 S6 C23 100.3(2) . . ?
C25 S7 C28 101.0(2) . . ?
C26 S8 C27 99.7(2) . . ?
N7 O7 B3 112.8(3) . . ?
N8 O8 B4 113.4(3) . . ?
N9 O9 B3 112.7(3) . . ?
N10 O10 B4 112.5(3) . . ?
N11 O11 B3 113.0(3) . . ?
N12 O12 B4 112.7(3) . . ?
O7 N7 Fe2 123.5(2) . . ?
C19 N7 Fe2 116.4(3) . . ?
C19 N7 O7 118.8(4) . . ?
O8 N8 Fe2 123.5(3) . . ?
C20 N8 Fe2 116.7(3) . . ?
C20 N8 O8 118.8(3) . . ?
O9 N9 Fe2 123.4(2) . . ?
C21 N9 Fe2 118.2(3) . . ?
C21 N9 O9 116.7(3) . . ?
O10 N10 Fe2 123.7(2) . . ?
C22 N10 Fe2 118.8(3) . . ?
C22 N10 O10 116.1(3) . . ?
O11 N11 Fe2 124.0(3) . . ?
C25 N11 Fe2 118.5(3) . . ?
C25 N11 O11 115.8(3) . . ?
O12 N12 Fe2 123.4(3) . . ?
C26 N12 Fe2 118.8(3) . . ?
C26 N12 O12 115.9(4) . . ?
N7 C19 Cl3 123.0(3) . . ?
N7 C19 C20 113.5(4) . . ?
C20 C19 Cl3 123.4(3) . . ?
N8 C20 Cl4 123.3(3) . . ?
N8 C20 C19 113.0(4) . . ?
C19 C20 Cl4 123.6(3) . . ?
N9 C21 S5 120.7(3) . . ?
N9 C21 C22 112.0(4) . . ?
C22 C21 S5 127.3(3) . . ?
N10 C22 S6 121.0(3) . . ?
N10 C22 C21 111.3(4) . . ?
C21 C22 S6 127.7(3) . . ?
S6 C23 H23A 109.0 . . ?
S6 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 S6 112.8(3) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
S5 C24 H24A 108.9 . . ?
S5 C24 H24B 108.9 . . ?
C23 C24 S5 113.2(3) . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N11 C25 S7 119.9(3) . . ?
N11 C25 C26 112.1(4) . . ?
C26 C25 S7 127.9(3) . . ?
N12 C26 S8 121.6(3) . . ?
N12 C26 C25 110.9(4) . . ?
C25 C26 S8 127.4(3) . . ?
S8 C27 H27A 108.3 . . ?
S8 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 S8 115.8(4) . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
S7 C28 H28A 108.4 . . ?
S7 C28 H28B 108.4 . . ?
C27 C28 S7 115.6(4) . . ?
C27 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C30 C29 B3 113.4(4) . . ?
B3 C29 H29A 108.9 . . ?
B3 C29 H29B 108.9 . . ?
C29 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 C29 115.7(4) . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C30 113.8(5) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C34 C33 B4 115.6(4) . . ?
B4 C33 H33A 108.4 . . ?
B4 C33 H33B 108.4 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.3(4) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 112.9(4) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 B3 C29 108.6(4) . . ?
O9 B3 O7 108.1(3) . . ?
O9 B3 C29 111.6(4) . . ?
O11 B3 O7 109.2(3) . . ?
O11 B3 O9 110.1(4) . . ?
O11 B3 C29 109.2(4) . . ?
O8 B4 O12 108.7(3) . . ?
O8 B4 C33 108.9(4) . . ?
O10 B4 O8 108.9(4) . . ?
O10 B4 O12 109.3(4) . . ?
O10 B4 C33 110.0(4) . . ?
O12 B4 C33 110.9(4) . . ?
N2 Fe1 N1 79.69(16) . . ?
N2 Fe1 N3 115.10(15) . . ?
N2 Fe1 N4 85.00(15) . . ?
N2 Fe1 N5 153.25(15) . . ?
N2 Fe1 N6 87.25(16) . . ?
N3 Fe1 N1 85.15(15) . . ?
N3 Fe1 N4 78.66(15) . . ?
N3 Fe1 N5 86.37(16) . . ?
N3 Fe1 N6 151.62(15) . . ?
N4 Fe1 N1 150.45(15) . . ?
N5 Fe1 N1 86.88(15) . . ?
N5 Fe1 N4 116.23(15) . . ?
N6 Fe1 N1 117.44(15) . . ?
N6 Fe1 N4 86.62(15) . . ?
N6 Fe1 N5 78.52(16) . . ?
C2 S10 C38A 94.9(5) . . ?
C3 S1 C6 100.6(3) . . ?
C4 S2 C5 103.6(3) . . ?
C7 S3 C10 101.6(2) . . ?
C8 S4 C9 99.7(2) . . ?
N1 O1 B1 112.5(3) . . ?
N2 O2 B2 113.3(3) . . ?
N3 O3 B1 112.8(3) . . ?
N4 O4 B2 112.3(3) . . ?
N5 O5 B1 112.9(3) . . ?
N6 O6 B2 112.2(3) . . ?
O1 N1 Fe1 123.8(3) . . ?
C1 N1 Fe1 116.6(3) . . ?
C1 N1 O1 117.6(4) . . ?
O2 N2 Fe1 123.7(3) . . ?
C2 N2 Fe1 117.4(3) . . ?
C2 N2 O2 117.9(4) . . ?
O3 N3 Fe1 123.7(2) . . ?
C3 N3 Fe1 118.8(3) . . ?
C3 N3 O3 116.1(4) . . ?
O4 N4 Fe1 123.7(3) . . ?
C4 N4 Fe1 118.2(3) . . ?
C4 N4 O4 116.4(3) . . ?
O5 N5 Fe1 123.7(3) . . ?
C7 N5 Fe1 118.4(3) . . ?
C7 N5 O5 116.4(4) . . ?
O6 N6 Fe1 123.7(3) . . ?
C8 N6 Fe1 118.9(3) . . ?
C8 N6 O6 115.5(3) . . ?
Cl1 C1 S9 14.28(12) . . ?
N1 C1 Cl1 129.1(4) . . ?
N1 C1 C2 112.9(4) . . ?
N1 C1 S9 115.0(4) . . ?
C2 C1 Cl1 118.0(4) . . ?
C2 C1 S9 132.0(4) . . ?
N2 C2 S10 118.3(4) . . ?
N2 C2 C1 112.7(4) . . ?
N2 C2 Cl2A 126.4(4) . . ?
C1 C2 S10 128.9(4) . . ?
C1 C2 Cl2A 120.9(3) . . ?
Cl2A C2 S10 9.35(16) . . ?
N3 C3 S1 122.1(4) . . ?
N3 C3 C4 111.0(4) . . ?
C4 C3 S1 126.8(3) . . ?
N4 C4 S2 121.6(4) . . ?
N4 C4 C3 112.2(4) . . ?
C3 C4 S2 126.1(3) . . ?
S2 C5 H5A 109.4 . . ?
S2 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 S2 111.1(5) . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
S1 C6 H6A 108.9 . . ?
S1 C6 H6B 108.9 . . ?
C5 C6 S1 113.2(5) . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N5 C7 S3 120.5(4) . . ?
N5 C7 C8 112.4(4) . . ?
C8 C7 S3 127.0(3) . . ?
N6 C8 S4 121.0(4) . . ?
N6 C8 C7 111.0(4) . . ?
C7 C8 S4 127.9(3) . . ?
S4 C9 H9A 108.5 . . ?
S4 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 S4 115.0(4) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
S3 C10 H10A 108.6 . . ?
S3 C10 H10B 108.6 . . ?
C9 C10 S3 114.5(4) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C12 C11 B1 115.1(4) . . ?
B1 C11 H11A 108.5 . . ?
B1 C11 H11B 108.5 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.9(4) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.8(4) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C16 C15 B2 114.6(4) . . ?
B2 C15 H15A 108.6 . . ?
B2 C15 H15B 108.6 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.4(4) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C16 C17 C18 112.7(4) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 B1 O3 109.3(4) . . ?
O1 B1 C11 109.0(4) . . ?
O3 B1 C11 110.0(4) . . ?
O5 B1 O1 109.4(4) . . ?
O5 B1 O3 109.7(3) . . ?
O5 B1 C11 109.4(4) . . ?
O2 B2 O6 109.1(3) . . ?
O2 B2 C15 109.4(4) . . ?
O4 B2 O2 109.2(4) . . ?
O4 B2 O6 109.8(4) . . ?
O4 B2 C15 110.2(4) . . ?
O6 B2 C15 109.1(4) . . ?
C37A S9 C1 95.7(5) . . ?
S9 C37A H37A 108.2 . . ?
S9 C37A H37B 108.2 . . ?
H37A C37A H37B 107.4 . . ?
C38A C37A S9 116.3(9) . . ?
C38A C37A H37A 108.2 . . ?
C38A C37A H37B 108.2 . . ?
S10 C38A H38A 108.4 . . ?
S10 C38A H38B 108.4 . . ?
C37A C38A S10 115.4(9) . . ?
C37A C38A H38A 108.4 . . ?
C37A C38A H38B 108.4 . . ?
H38A C38A H38B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N7 C19 Cl3 -173.6(2) . . . . ?
Fe2 N7 C19 C20 4.5(5) . . . . ?
Fe2 N8 C20 Cl4 -175.3(2) . . . . ?
Fe2 N8 C20 C19 2.0(5) . . . . ?
Fe2 N9 C21 S5 -169.8(2) . . . . ?
Fe2 N9 C21 C22 8.3(5) . . . . ?
Fe2 N10 C22 S6 -171.0(2) . . . . ?
Fe2 N10 C22 C21 8.9(5) . . . . ?
Fe2 N11 C25 S7 -168.1(2) . . . . ?
Fe2 N11 C25 C26 7.9(5) . . . . ?
Fe2 N12 C26 S8 -168.8(2) . . . . ?
Fe2 N12 C26 C25 9.3(4) . . . . ?
Cl3 C19 C20 Cl4 -8.8(5) . . . . ?
Cl3 C19 C20 N8 173.9(3) . . . . ?
S5 C21 C22 S6 -12.9(6) . . . . ?
S5 C21 C22 N10 167.2(3) . . . . ?
S6 C23 C24 S5 -76.7(4) . . . . ?
S7 C25 C26 S8 -17.1(6) . . . . ?
S7 C25 C26 N12 165.0(3) . . . . ?
S8 C27 C28 S7 -71.8(5) . . . . ?
O7 N7 C19 Cl3 -6.2(5) . . . . ?
O7 N7 C19 C20 171.9(3) . . . . ?
O8 N8 C20 Cl4 -6.5(5) . . . . ?
O8 N8 C20 C19 170.7(3) . . . . ?
O9 N9 C21 S5 -4.2(5) . . . . ?
O9 N9 C21 C22 173.9(3) . . . . ?
O10 N10 C22 S6 -4.1(5) . . . . ?
O10 N10 C22 C21 175.8(3) . . . . ?
O11 N11 C25 S7 -2.5(5) . . . . ?
O11 N11 C25 C26 173.6(3) . . . . ?
O12 N12 C26 S8 -4.0(5) . . . . ?
O12 N12 C26 C25 174.1(3) . . . . ?
N7 Fe2 N8 O8 -167.9(3) . . . . ?
N7 Fe2 N8 C20 0.2(3) . . . . ?
N7 Fe2 N9 O9 35.7(3) . . . . ?
N7 Fe2 N9 C21 -159.7(3) . . . . ?
N7 Fe2 N10 O10 -112.3(4) . . . . ?
N7 Fe2 N10 C22 53.5(5) . . . . ?
N7 Fe2 N11 O11 -49.1(3) . . . . ?
N7 Fe2 N11 C25 115.3(3) . . . . ?
N7 Fe2 N12 O12 111.1(3) . . . . ?
N7 Fe2 N12 C26 -85.3(3) . . . . ?
N7 O7 B3 O9 51.7(5) . . . . ?
N7 O7 B3 O11 -68.1(4) . . . . ?
N7 O7 B3 C29 173.0(3) . . . . ?
N7 C19 C20 Cl4 173.1(3) . . . . ?
N7 C19 C20 N8 -4.2(5) . . . . ?
N8 Fe2 N7 O7 -169.5(3) . . . . ?
N8 Fe2 N7 C19 -2.7(3) . . . . ?
N8 Fe2 N9 O9 112.8(3) . . . . ?
N8 Fe2 N9 C21 -82.6(3) . . . . ?
N8 Fe2 N10 O10 -52.9(3) . . . . ?
N8 Fe2 N10 C22 112.9(3) . . . . ?
N8 Fe2 N11 O11 -109.4(4) . . . . ?
N8 Fe2 N11 C25 55.0(5) . . . . ?
N8 Fe2 N12 O12 33.6(3) . . . . ?
N8 Fe2 N12 C26 -162.8(3) . . . . ?
N8 O8 B4 O10 -66.9(4) . . . . ?
N8 O8 B4 O12 52.2(4) . . . . ?
N8 O8 B4 C33 173.1(3) . . . . ?
N9 Fe2 N7 O7 -53.0(3) . . . . ?
N9 Fe2 N7 C19 113.7(3) . . . . ?
N9 Fe2 N8 O8 111.7(3) . . . . ?
N9 Fe2 N8 C20 -80.1(3) . . . . ?
N9 Fe2 N10 O10 -169.6(3) . . . . ?
N9 Fe2 N10 C22 -3.8(3) . . . . ?
N9 Fe2 N11 O11 36.7(3) . . . . ?
N9 Fe2 N11 C25 -158.9(3) . . . . ?
N9 Fe2 N12 O12 -109.9(4) . . . . ?
N9 Fe2 N12 C26 53.7(5) . . . . ?
N9 O9 B3 O7 -68.1(4) . . . . ?
N9 O9 B3 O11 51.1(4) . . . . ?
N9 O9 B3 C29 172.6(3) . . . . ?
N9 C21 C22 S6 169.2(3) . . . . ?
N9 C21 C22 N10 -10.7(5) . . . . ?
N10 Fe2 N7 O7 -109.0(4) . . . . ?
N10 Fe2 N7 C19 57.8(5) . . . . ?
N10 Fe2 N8 O8 36.2(3) . . . . ?
N10 Fe2 N8 C20 -155.6(3) . . . . ?
N10 Fe2 N9 O9 -167.6(3) . . . . ?
N10 Fe2 N9 C21 -3.0(3) . . . . ?
N10 Fe2 N11 O11 112.4(3) . . . . ?
N10 Fe2 N11 C25 -83.2(3) . . . . ?
N10 Fe2 N12 O12 -52.1(3) . . . . ?
N10 Fe2 N12 C26 111.4(3) . . . . ?
N10 O10 B4 O8 50.8(4) . . . . ?
N10 O10 B4 O12 -67.9(5) . . . . ?
N10 O10 B4 C33 170.1(4) . . . . ?
N11 Fe2 N7 O7 33.0(3) . . . . ?
N11 Fe2 N7 C19 -160.2(3) . . . . ?
N11 Fe2 N8 O8 -106.2(4) . . . . ?
N11 Fe2 N8 C20 62.0(5) . . . . ?
N11 Fe2 N9 O9 -51.7(3) . . . . ?
N11 Fe2 N9 C21 112.9(3) . . . . ?
N11 Fe2 N10 O10 110.2(3) . . . . ?
N11 Fe2 N10 C22 -84.0(3) . . . . ?
N11 Fe2 N12 O12 -167.9(3) . . . . ?
N11 Fe2 N12 C26 -4.3(3) . . . . ?
N11 O11 B3 O7 52.7(4) . . . . ?
N11 O11 B3 O9 -65.9(4) . . . . ?
N11 O11 B3 C29 171.3(3) . . . . ?
N11 C25 C26 S8 167.3(3) . . . . ?
N11 C25 C26 N12 -10.7(5) . . . . ?
N12 Fe2 N7 O7 109.0(3) . . . . ?
N12 Fe2 N7 C19 -84.3(3) . . . . ?
N12 Fe2 N8 O8 -50.3(3) . . . . ?
N12 Fe2 N8 C20 117.8(3) . . . . ?
N12 Fe2 N9 O9 -108.3(4) . . . . ?
N12 Fe2 N9 C21 56.4(5) . . . . ?
N12 Fe2 N10 O10 34.3(3) . . . . ?
N12 Fe2 N10 C22 -159.9(3) . . . . ?
N12 Fe2 N11 O11 -166.9(3) . . . . ?
N12 Fe2 N11 C25 -2.5(3) . . . . ?
N12 O12 B4 O8 -68.0(4) . . . . ?
N12 O12 B4 O10 50.8(5) . . . . ?
N12 O12 B4 C33 172.3(3) . . . . ?
C21 S5 C24 C23 49.3(4) . . . . ?
C22 S6 C23 C24 48.9(4) . . . . ?
C23 S6 C22 N10 174.1(4) . . . . ?
C23 S6 C22 C21 -5.9(4) . . . . ?
C24 S5 C21 N9 171.7(4) . . . . ?
C24 S5 C21 C22 -6.0(4) . . . . ?
C25 S7 C28 C27 43.6(5) . . . . ?
C26 S8 C27 C28 46.1(5) . . . . ?
C27 S8 C26 N12 174.7(4) . . . . ?
C27 S8 C26 C25 -3.1(4) . . . . ?
C28 S7 C25 N11 174.8(4) . . . . ?
C28 S7 C25 C26 -0.6(4) . . . . ?
C29 C30 C31 C32 61.9(7) . . . . ?
C30 C29 B3 O7 53.1(5) . . . . ?
C30 C29 B3 O9 172.1(4) . . . . ?
C30 C29 B3 O11 -65.9(5) . . . . ?
C33 C34 C35 C36 174.4(4) . . . . ?
C34 C33 B4 O8 -168.1(3) . . . . ?
C34 C33 B4 O10 72.6(5) . . . . ?
C34 C33 B4 O12 -48.5(5) . . . . ?
B3 O7 N7 Fe2 15.5(4) . . . . ?
B3 O7 N7 C19 -151.0(4) . . . . ?
B3 O9 N9 Fe2 14.7(4) . . . . ?
B3 O9 N9 C21 -150.1(4) . . . . ?
B3 O11 N11 Fe2 11.8(4) . . . . ?
B3 O11 N11 C25 -153.0(4) . . . . ?
B3 C29 C30 C31 176.4(4) . . . . ?
B4 O8 N8 Fe2 13.2(4) . . . . ?
B4 O8 N8 C20 -154.7(4) . . . . ?
B4 O10 N10 Fe2 15.6(5) . . . . ?
B4 O10 N10 C22 -150.6(4) . . . . ?
B4 O12 N12 Fe2 15.7(4) . . . . ?
B4 O12 N12 C26 -148.2(4) . . . . ?
B4 C33 C34 C35 83.1(5) . . . . ?
Fe1 N1 C1 Cl1 -168.4(3) . . . . ?
Fe1 N1 C1 C2 9.2(5) . . . . ?
Fe1 N1 C1 S9 -171.5(2) . . . . ?
Fe1 N2 C2 S10 -172.9(2) . . . . ?
Fe1 N2 C2 C1 3.0(5) . . . . ?
Fe1 N2 C2 Cl2A -178.4(3) . . . . ?
Fe1 N3 C3 S1 -170.8(2) . . . . ?
Fe1 N3 C3 C4 6.7(5) . . . . ?
Fe1 N4 C4 S2 -169.9(2) . . . . ?
Fe1 N4 C4 C3 10.8(5) . . . . ?
Fe1 N5 C7 S3 -171.0(2) . . . . ?
Fe1 N5 C7 C8 6.2(5) . . . . ?
Fe1 N6 C8 S4 -168.1(2) . . . . ?
Fe1 N6 C8 C7 8.9(4) . . . . ?
Cl1 C1 C2 S10 -14.5(6) . . . . ?
Cl1 C1 C2 N2 170.1(3) . . . . ?
Cl1 C1 C2 Cl2A -8.6(5) . . . . ?
Cl1 C1 S9 C37A 6.4(7) . . . . ?
S1 C3 C4 S2 -12.9(6) . . . . ?
S1 C3 C4 N4 166.4(3) . . . . ?
S2 C5 C6 S1 -76.0(6) . . . . ?
S3 C7 C8 S4 -15.6(6) . . . . ?
S3 C7 C8 N6 167.6(3) . . . . ?
S4 C9 C10 S3 -73.1(5) . . . . ?
O1 N1 C1 Cl1 -3.9(6) . . . . ?
O1 N1 C1 C2 173.7(3) . . . . ?
O1 N1 C1 S9 -7.1(5) . . . . ?
O2 N2 C2 S10 -3.8(5) . . . . ?
O2 N2 C2 C1 172.1(3) . . . . ?
O2 N2 C2 Cl2A -9.2(6) . . . . ?
O3 N3 C3 S1 -3.7(5) . . . . ?
O3 N3 C3 C4 173.8(3) . . . . ?
O4 N4 C4 S2 -4.4(5) . . . . ?
O4 N4 C4 C3 176.2(3) . . . . ?
O5 N5 C7 S3 -4.1(5) . . . . ?
O5 N5 C7 C8 173.2(3) . . . . ?
O6 N6 C8 S4 -3.2(5) . . . . ?
O6 N6 C8 C7 173.9(3) . . . . ?
N1 Fe1 N2 O2 -167.1(3) . . . . ?
N1 Fe1 N2 C2 1.4(3) . . . . ?
N1 Fe1 N3 O3 37.7(3) . . . . ?
N1 Fe1 N3 C3 -156.2(3) . . . . ?
N1 Fe1 N4 O4 -112.0(4) . . . . ?
N1 Fe1 N4 C4 52.3(5) . . . . ?
N1 Fe1 N5 O5 -48.4(3) . . . . ?
N1 Fe1 N5 C7 117.5(3) . . . . ?
N1 Fe1 N6 O6 111.4(3) . . . . ?
N1 Fe1 N6 C8 -85.0(3) . . . . ?
N1 O1 B1 O3 52.0(5) . . . . ?
N1 O1 B1 O5 -68.1(4) . . . . ?
N1 O1 B1 C11 172.3(3) . . . . ?
N1 C1 C2 S10 167.6(3) . . . . ?
N1 C1 C2 N2 -7.8(5) . . . . ?
N1 C1 C2 Cl2A 173.5(3) . . . . ?
N1 C1 S9 C37A 176.4(5) . . . . ?
N2 Fe1 N1 O1 -169.4(3) . . . . ?
N2 Fe1 N1 C1 -6.1(3) . . . . ?
N2 Fe1 N3 O3 114.0(3) . . . . ?
N2 Fe1 N3 C3 -80.0(3) . . . . ?
N2 Fe1 N4 O4 -53.2(3) . . . . ?
N2 Fe1 N4 C4 111.0(3) . . . . ?
N2 Fe1 N5 O5 -108.0(4) . . . . ?
N2 Fe1 N5 C7 57.9(5) . . . . ?
N2 Fe1 N6 O6 34.5(3) . . . . ?
N2 Fe1 N6 C8 -161.9(3) . . . . ?
N2 O2 B2 O4 -65.8(4) . . . . ?
N2 O2 B2 O6 54.2(5) . . . . ?
N2 O2 B2 C15 173.5(3) . . . . ?
N3 Fe1 N1 O1 -52.8(3) . . . . ?
N3 Fe1 N1 C1 110.5(3) . . . . ?
N3 Fe1 N2 O2 113.3(3) . . . . ?
N3 Fe1 N2 C2 -78.2(3) . . . . ?
N3 Fe1 N4 O4 -170.1(3) . . . . ?
N3 Fe1 N4 C4 -5.8(3) . . . . ?
N3 Fe1 N5 O5 36.9(3) . . . . ?
N3 Fe1 N5 C7 -157.1(3) . . . . ?
N3 Fe1 N6 O6 -109.1(4) . . . . ?
N3 Fe1 N6 C8 54.6(5) . . . . ?
N3 O3 B1 O1 -66.2(4) . . . . ?
N3 O3 B1 O5 53.8(5) . . . . ?
N3 O3 B1 C11 174.1(3) . . . . ?
N3 C3 C4 S2 169.7(3) . . . . ?
N3 C3 C4 N4 -10.9(5) . . . . ?
N4 Fe1 N1 O1 -109.5(4) . . . . ?
N4 Fe1 N1 C1 53.9(5) . . . . ?
N4 Fe1 N2 O2 38.3(3) . . . . ?
N4 Fe1 N2 C2 -153.2(3) . . . . ?
N4 Fe1 N3 O3 -167.1(3) . . . . ?
N4 Fe1 N3 C3 -1.1(3) . . . . ?
N4 Fe1 N5 O5 112.4(3) . . . . ?
N4 Fe1 N5 C7 -81.7(3) . . . . ?
N4 Fe1 N6 O6 -50.7(3) . . . . ?
N4 Fe1 N6 C8 113.0(3) . . . . ?
N4 O4 B2 O2 51.4(4) . . . . ?
N4 O4 B2 O6 -68.2(4) . . . . ?
N4 O4 B2 C15 171.6(3) . . . . ?
N5 Fe1 N1 O1 33.8(3) . . . . ?
N5 Fe1 N1 C1 -162.8(3) . . . . ?
N5 Fe1 N2 O2 -106.0(4) . . . . ?
N5 Fe1 N2 C2 62.5(5) . . . . ?
N5 Fe1 N3 O3 -49.5(3) . . . . ?
N5 Fe1 N3 C3 116.6(3) . . . . ?
N5 Fe1 N4 O4 109.8(3) . . . . ?
N5 Fe1 N4 C4 -86.0(4) . . . . ?
N5 Fe1 N6 O6 -168.3(3) . . . . ?
N5 Fe1 N6 C8 -4.7(3) . . . . ?
N5 O5 B1 O1 54.0(4) . . . . ?
N5 O5 B1 O3 -65.8(5) . . . . ?
N5 O5 B1 C11 173.4(3) . . . . ?
N5 C7 C8 S4 167.4(3) . . . . ?
N5 C7 C8 N6 -9.4(5) . . . . ?
N6 Fe1 N1 O1 109.2(3) . . . . ?
N6 Fe1 N1 C1 -87.5(3) . . . . ?
N6 Fe1 N2 O2 -48.5(3) . . . . ?
N6 Fe1 N2 C2 119.9(3) . . . . ?
N6 Fe1 N3 O3 -107.0(4) . . . . ?
N6 Fe1 N3 C3 59.1(5) . . . . ?
N6 Fe1 N4 O4 34.3(3) . . . . ?
N6 Fe1 N4 C4 -161.4(3) . . . . ?
N6 Fe1 N5 O5 -167.2(3) . . . . ?
N6 Fe1 N5 C7 -1.3(3) . . . . ?
N6 O6 B2 O2 -67.2(4) . . . . ?
N6 O6 B2 O4 52.4(4) . . . . ?
N6 O6 B2 C15 173.3(3) . . . . ?
C1 S9 C37A C38A 45.8(9) . . . . ?
C2 S10 C38A C37A 49.4(9) . . . . ?
C2 C1 S9 C37A -4.6(6) . . . . ?
C3 S1 C6 C5 51.7(5) . . . . ?
C4 S2 C5 C6 46.5(5) . . . . ?
C5 S2 C4 N4 176.2(4) . . . . ?
C5 S2 C4 C3 -4.5(5) . . . . ?
C6 S1 C3 N3 168.8(4) . . . . ?
C6 S1 C3 C4 -8.2(5) . . . . ?
C7 S3 C10 C9 45.6(5) . . . . ?
C8 S4 C9 C10 47.0(5) . . . . ?
C9 S4 C8 N6 172.7(4) . . . . ?
C9 S4 C8 C7 -3.8(4) . . . . ?
C10 S3 C7 N5 174.2(4) . . . . ?
C10 S3 C7 C8 -2.6(4) . . . . ?
C11 C12 C13 C14 174.4(4) . . . . ?
C12 C11 B1 O1 -168.3(4) . . . . ?
C12 C11 B1 O3 -48.5(5) . . . . ?
C12 C11 B1 O5 72.0(5) . . . . ?
C15 C16 C17 C18 -175.0(4) . . . . ?
C16 C15 B2 O2 64.1(5) . . . . ?
C16 C15 B2 O4 -55.9(5) . . . . ?
C16 C15 B2 O6 -176.6(4) . . . . ?
B1 O1 N1 Fe1 14.6(4) . . . . ?
B1 O1 N1 C1 -148.6(4) . . . . ?
B1 O3 N3 Fe1 11.1(5) . . . . ?
B1 O3 N3 C3 -155.3(4) . . . . ?
B1 O5 N5 Fe1 10.9(4) . . . . ?
B1 O5 N5 C7 -155.3(4) . . . . ?
B1 C11 C12 C13 -173.2(4) . . . . ?
B2 O2 N2 Fe1 10.5(4) . . . . ?
B2 O2 N2 C2 -157.9(4) . . . . ?
B2 O4 N4 Fe1 14.9(4) . . . . ?
B2 O4 N4 C4 -149.6(4) . . . . ?
B2 O6 N6 Fe1 13.9(4) . . . . ?
B2 O6 N6 C8 -150.3(4) . . . . ?
B2 C15 C16 C17 -176.3(4) . . . . ?
S9 C1 C2 S10 -11.5(7) . . . . ?
S9 C1 C2 N2 173.1(4) . . . . ?
S9 C1 C2 Cl2A -5.6(6) . . . . ?
S9 C37A C38A S10 -78.5(11) . . . . ?
C38A S10 C2 N2 165.9(5) . . . . ?
C38A S10 C2 C1 -9.2(6) . . . . ?
C38A S10 C2 Cl2A -42.2(13) . . . . ?

