# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 986650'
_audit_update_record             
;
2014-02-13 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H26 Cl2 Fe N4 O2, C3 H7 N O, Cl'
_chemical_formula_sum            'C19 H33 Cl3 Fe N5 O3'
_chemical_formula_weight         541.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.2528(4)
_cell_length_b                   12.6837(6)
_cell_length_c                   14.9215(8)
_cell_angle_alpha                106.950(2)
_cell_angle_beta                 99.766(2)
_cell_angle_gamma                99.208(3)
_cell_volume                     1261.66(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4288
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      27.21

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             566
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.945
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7788
_exptl_absorpt_correction_T_max  0.8166
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12945
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.923
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4551
_reflns_number_gt                3541
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 The C14, N14, C15 and C16 atoms of the DMF ligand are disordered over two
 orientations and were refined with the use of PART instruction. The occupancies
 of those atoms and of the C14B, N14B, C15B and C16B components were refined to
 a ratio of 57 and 43%, respectively. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+0.9012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4551
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_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
C1 C 0.7420(5) 0.2193(3) 0.3527(2) 0.0238(7) Uani 1 1 d . . . . .
C2 C 0.8101(5) 0.3245(3) 0.4259(2) 0.0330(8) Uani 1 1 d . . . . .
H2 H 0.9317 0.3393 0.4684 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7047(6) 0.4067(3) 0.4374(3) 0.0381(9) Uani 1 1 d . . . . .
H3 H 0.7557 0.4778 0.4864 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5238(5) 0.3864(3) 0.3777(3) 0.0397(9) Uani 1 1 d . . . . .
H4 H 0.4506 0.4428 0.3863 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4528(5) 0.2838(3) 0.3066(3) 0.0335(8) Uani 1 1 d . . . . .
H5 H 0.3290 0.2699 0.2663 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5574(4) 0.1987(3) 0.2914(2) 0.0235(7) Uani 1 1 d . . . . .
C7 C 0.4701(4) 0.0933(3) 0.2150(2) 0.0212(7) Uani 1 1 d . . . . .
H7 H 0.3419 0.0848 0.1817 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4391(4) -0.0934(3) 0.1113(2) 0.0229(7) Uani 1 1 d . . . . .
H8A H 0.3326 -0.0759 0.0711 0.027 Uiso 1 1 calc R U . . .
H8B H 0.3837 -0.1490 0.1396 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5717(4) -0.1417(3) 0.0502(2) 0.0228(7) Uani 1 1 d . . . . .
H9A H 0.5026 -0.2159 0.0026 0.027 Uiso 1 1 calc R U . . .
H9B H 0.6114 -0.0905 0.0146 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9004(5) -0.1706(3) 0.0577(2) 0.0249(7) Uani 1 1 d . . . . .
H10A H 1.0199 -0.1663 0.1032 0.030 Uiso 1 1 calc R U . . .
H10B H 0.9242 -0.1074 0.0318 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8551(5) -0.2810(3) -0.0246(3) 0.0304(8) Uani 1 1 d . . . . .
H11A H 0.7403 -0.2843 -0.0728 0.037 Uiso 1 1 calc R U . . .
H11B H 0.9640 -0.2858 -0.0564 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6604(5) -0.3687(3) 0.0643(2) 0.0269(7) Uani 1 1 d . . . . .
H12A H 0.6428 -0.4307 0.0920 0.032 Uiso 1 1 calc R U . . .
H12B H 0.5392 -0.3764 0.0185 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7058(5) -0.2563(3) 0.1436(2) 0.0239(7) Uani 1 1 d . . . . .
H13A H 0.5965 -0.2515 0.1752 0.029 Uiso 1 1 calc R U . . .
H13B H 0.8193 -0.2533 0.1925 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7525(8) -0.1201(5) 0.3826(4) 0.0241(15) Uani 0.569(6) 1 d . . P A 1
H14 H 0.8854 -0.1015 0.4123 0.029 Uiso 0.569(6) 1 calc R U P A 1
C16 C 0.7160(12) -0.2216(8) 0.4966(6) 0.042(2) Uani 0.569(6) 1 d . . P A 1
H16A H 0.6104 -0.2662 0.5123 0.062 Uiso 0.569(6) 1 calc R U P A 1
H16B H 0.7833 -0.1568 0.5535 0.062 Uiso 0.569(6) 1 calc R U P A 1
H16C H 0.8057 -0.2689 0.4762 0.062 Uiso 0.569(6) 1 calc R U P A 1
C30 C 0.7423(5) 0.3860(3) 0.1794(3) 0.0370(9) Uani 1 1 d . . . . .
H30 H 0.7593 0.3112 0.1541 0.044 Uiso 1 1 calc R U . . .
C31 C 1.0638(6) 0.4285(4) 0.2746(3) 0.0465(10) Uani 1 1 d . . . . .
H31A H 1.0926 0.4437 0.3444 0.070 Uiso 1 1 calc R U . . .
H31B H 1.1676 0.4730 0.2577 0.070 Uiso 1 1 calc R U . . .
H31C H 1.0522 0.3479 0.2416 0.070 Uiso 1 1 calc R U . . .
C32 C 0.8755(7) 0.5759(3) 0.2894(3) 0.0533(11) Uani 1 1 d . . . . .
H32A H 0.9082 0.5955 0.3596 0.080 Uiso 1 1 calc R U . . .
H32B H 0.7452 0.5852 0.2686 0.080 Uiso 1 1 calc R U . . .
H32C H 0.9665 0.6258 0.2698 0.080 Uiso 1 1 calc R U . . .
N1 N 0.5505(3) 0.0103(2) 0.18815(18) 0.0201(6) Uani 1 1 d . . . . .
N2 N 0.7451(3) -0.1559(2) 0.11122(18) 0.0188(5) Uani 1 1 d . . . . .
N3 N 0.8189(4) -0.3779(2) 0.0123(2) 0.0290(6) Uani 1 1 d . . . . .
H3A H 0.7837 -0.4499 -0.0421 0.035 Uiso 1 1 calc R U . . .
H3B H 0.9371 -0.3782 0.0565 0.035 Uiso 1 1 calc R U . . .
N4 N 0.6387(9) -0.1811(8) 0.4179(5) 0.0326(16) Uani 0.569(6) 1 d . . P A 1
N30 N 0.8852(4) 0.4595(3) 0.2454(2) 0.0365(7) Uani 1 1 d . . . . .
O1 O 0.8484(3) 0.14376(19) 0.34459(16) 0.0286(5) Uani 1 1 d . . . . .
O2 O 0.7083(4) -0.0864(2) 0.31905(18) 0.0355(6) Uani 1 1 d . . . . .
O30 O 0.5876(4) 0.4056(3) 0.1475(2) 0.0525(8) Uani 1 1 d . . . . .
Cl1 Cl 1.12259(11) -0.03414(7) 0.29583(6) 0.0326(2) Uani 1 1 d . . . . .
Cl2 Cl 0.93819(11) 0.10562(6) 0.14086(6) 0.0267(2) Uani 1 1 d . . . . .
Cl3 Cl 0.21273(12) 0.62005(7) 0.12815(7) 0.0384(2) Uani 1 1 d . . . . .
Fe1 Fe 0.83707(6) 0.00874(4) 0.24293(3) 0.01994(15) Uani 1 1 d . . . . .
C14B C 0.6117(11) -0.0732(6) 0.3727(5) 0.025(2) Uani 0.431(6) 1 d . . P A 2
H14B H 0.5372 -0.0187 0.3694 0.030 Uiso 0.431(6) 1 calc R U P A 2
C15B C 0.4381(14) -0.1047(10) 0.4900(8) 0.052(3) Uani 0.431(6) 1 d . . P A 2
H15A H 0.4438 -0.1483 0.5345 0.078 Uiso 0.431(6) 1 calc R U P A 2
H15B H 0.3125 -0.1306 0.4447 0.078 Uiso 0.431(6) 1 calc R U P A 2
H15C H 0.4569 -0.0243 0.5266 0.078 Uiso 0.431(6) 1 calc R U P A 2
N4B N 0.5874(14) -0.1204(8) 0.4373(6) 0.042(2) Uani 0.431(6) 1 d . . P A 2
C15 C 0.4366(9) -0.2135(9) 0.3812(6) 0.065(3) Uani 0.569(6) 1 d . . P A 1
H15D H 0.3787 -0.2594 0.4162 0.097 Uiso 0.569(6) 1 calc R U P A 1
H15E H 0.4080 -0.2577 0.3126 0.097 Uiso 0.569(6) 1 calc R U P A 1
H15F H 0.3838 -0.1457 0.3895 0.097 Uiso 0.569(6) 1 calc R U P A 1
C16B C 0.711(3) -0.1930(12) 0.4619(13) 0.065(5) Uani 0.431(6) 1 d . . P A 2
H16D H 0.6682 -0.2219 0.5108 0.098 Uiso 0.431(6) 1 calc R U P A 2
H16E H 0.8437 -0.1493 0.4870 0.098 Uiso 0.431(6) 1 calc R U P A 2
H16F H 0.7038 -0.2566 0.4042 0.098 Uiso 0.431(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.315(4) . ?
C1 C2 1.405(5) . ?
C1 C6 1.425(4) . ?
C2 C3 1.377(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.444(4) . ?
C7 N1 1.280(4) . ?
C7 H7 0.9500 . ?
C8 N1 1.471(4) . ?
C8 C9 1.513(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.491(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.493(4) . ?
C10 C11 1.513(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.491(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.493(4) . ?
C12 C13 1.509(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N2 1.493(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O2 1.167(6) . ?
C14 N4 1.318(9) . ?
C14 H14 0.9500 . ?
C16 N4 1.475(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C30 O30 1.234(4) . ?
C30 N30 1.312(5) . ?
C30 H30 0.9500 . ?
C31 N30 1.448(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N30 1.449(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1 Fe1 2.106(2) . ?
N2 Fe1 2.320(3) . ?
N3 H3A 0.9900 . ?
N3 H3B 0.9900 . ?
N4 C15 1.422(9) . ?
O1 Fe1 1.908(2) . ?
O2 C14B 1.145(7) . ?
O2 Fe1 2.101(2) . ?
Cl1 Fe1 2.2943(9) . ?
Cl2 Fe1 2.3558(9) . ?
C14B N4B 1.295(11) . ?
C14B H14B 0.9500 . ?
C15B N4B 1.449(12) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
N4B C16B 1.461(16) . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.1(3) . . ?
O1 C1 C6 122.9(3) . . ?
C2 C1 C6 118.0(3) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 117.9(3) . . ?
C1 C6 C7 123.2(3) . . ?
N1 C7 C6 125.6(3) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
N1 C8 C9 108.5(2) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 110.8(2) . . ?
N2 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C11 113.8(3) . . ?
N2 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 C10 110.0(3) . . ?
N3 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 C13 110.5(3) . . ?
N3 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C12 114.6(3) . . ?
N2 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
O2 C14 N4 127.4(6) . . ?
O2 C14 H14 116.3 . . ?
N4 C14 H14 116.3 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O30 C30 N30 125.7(4) . . ?
O30 C30 H30 117.2 . . ?
N30 C30 H30 117.2 . . ?
N30 C31 H31A 109.5 . . ?
N30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N30 C32 H32A 109.5 . . ?
N30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 N1 C8 118.9(3) . . ?
C7 N1 Fe1 125.6(2) . . ?
C8 N1 Fe1 115.49(19) . . ?
C9 N2 C10 111.0(2) . . ?
C9 N2 C13 112.8(2) . . ?
C10 N2 C13 106.9(2) . . ?
C9 N2 Fe1 104.72(17) . . ?
C10 N2 Fe1 111.30(18) . . ?
C13 N2 Fe1 110.14(19) . . ?
C12 N3 C11 110.1(2) . . ?
C12 N3 H3A 109.6 . . ?
C11 N3 H3A 109.6 . . ?
C12 N3 H3B 109.6 . . ?
C11 N3 H3B 109.6 . . ?
H3A N3 H3B 108.2 . . ?
C14 N4 C15 122.1(7) . . ?
C14 N4 C16 121.4(6) . . ?
C15 N4 C16 116.5(7) . . ?
C30 N30 C32 122.1(3) . . ?
C30 N30 C31 121.0(3) . . ?
C32 N30 C31 116.8(3) . . ?
C1 O1 Fe1 131.9(2) . . ?
C14B O2 Fe1 136.3(4) . . ?
C14 O2 Fe1 139.2(3) . . ?
O1 Fe1 O2 89.39(10) . . ?
O1 Fe1 N1 88.02(9) . . ?
O2 Fe1 N1 82.65(10) . . ?
O1 Fe1 Cl1 100.83(7) . . ?
O2 Fe1 Cl1 88.55(8) . . ?
N1 Fe1 Cl1 167.48(7) . . ?
O1 Fe1 N2 166.17(9) . . ?
O2 Fe1 N2 86.64(9) . . ?
N1 Fe1 N2 78.34(9) . . ?
Cl1 Fe1 N2 92.31(6) . . ?
O1 Fe1 Cl2 94.00(8) . . ?
O2 Fe1 Cl2 171.61(7) . . ?
N1 Fe1 Cl2 89.79(7) . . ?
Cl1 Fe1 Cl2 98.33(3) . . ?
N2 Fe1 Cl2 88.28(6) . . ?
O2 C14B N4B 130.6(8) . . ?
O2 C14B H14B 114.7 . . ?
N4B C14B H14B 114.7 . . ?
N4B C15B H15A 109.5 . . ?
N4B C15B H15B 109.5 . . ?
H15A C15B H15B 109.5 . . ?
N4B C15B H15C 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C14B N4B C15B 122.7(9) . . ?
C14B N4B C16B 121.6(10) . . ?
C15B N4B C16B 115.7(9) . . ?
N4 C15 H15D 109.5 . . ?
N4 C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
N4 C15 H15F 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
N4B C16B H16D 109.5 . . ?
N4B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N4B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179.8(3) . . . . ?
C6 C1 C2 C3 -1.3(5) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C4 C5 C6 C7 179.7(3) . . . . ?
O1 C1 C6 C5 179.0(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
O1 C1 C6 C7 0.1(5) . . . . ?
C2 C1 C6 C7 -178.8(3) . . . . ?
C5 C6 C7 N1 175.5(3) . . . . ?
C1 C6 C7 N1 -5.6(5) . . . . ?
N1 C8 C9 N2 52.9(3) . . . . ?
N2 C10 C11 N3 -58.7(4) . . . . ?
N3 C12 C13 N2 56.4(3) . . . . ?
C6 C7 N1 C8 177.6(3) . . . . ?
C6 C7 N1 Fe1 -3.8(5) . . . . ?
C9 C8 N1 C7 143.8(3) . . . . ?
C9 C8 N1 Fe1 -35.0(3) . . . . ?
C8 C9 N2 C10 -163.4(2) . . . . ?
C8 C9 N2 C13 76.6(3) . . . . ?
C8 C9 N2 Fe1 -43.2(3) . . . . ?
C11 C10 N2 C9 -68.3(3) . . . . ?
C11 C10 N2 C13 55.2(3) . . . . ?
C11 C10 N2 Fe1 175.5(2) . . . . ?
C12 C13 N2 C9 68.1(3) . . . . ?
C12 C13 N2 C10 -54.2(3) . . . . ?
C12 C13 N2 Fe1 -175.2(2) . . . . ?
C13 C12 N3 C11 -55.7(3) . . . . ?
C10 C11 N3 C12 56.8(3) . . . . ?
O2 C14 N4 C15 -0.9(13) . . . . ?
O2 C14 N4 C16 177.6(7) . . . . ?
O30 C30 N30 C32 0.2(6) . . . . ?
O30 C30 N30 C31 -177.3(4) . . . . ?
C2 C1 O1 Fe1 -164.6(2) . . . . ?
C6 C1 O1 Fe1 16.6(5) . . . . ?
N4 C14 O2 C14B 45.5(8) . . . . ?
N4 C14 O2 Fe1 -179.7(5) . . . . ?
C14 O2 C14B N4B -17.9(9) . . . . ?
Fe1 O2 C14B N4B -155.7(7) . . . . ?
O2 C14B N4B C15B -171.0(9) . . . . ?
O2 C14B N4B C16B 9.3(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A Cl3 0.99 2.17 3.120(3) 159.6 2_655
N3 H3B Cl3 0.99 2.11 3.086(3) 169.1 1_645

_refine_diff_density_max         0.817
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-4



