#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:13:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179236 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/56/4315643.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4315643
loop_
_publ_author_name
'Ahmed I. Abouelatta'
'Jason A. Sonk'
'Mirvat M. Hammoud'
'Danielle M. Zurcher'
'Joshua J. McKamie'
'H. Bernhard Schlegel'
'Jeremy J. Kodanko'
_publ_section_title
;
 Synthesis, Characterization, and Theoretical Studies of Metal Complexes
 Derived from the Chiral Tripyridyldiamine Ligand Bn-CDPy3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5202
_journal_page_last               5211
_journal_paper_doi               10.1021/ic100322p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C37 H48 Cl2 Fe N6 O5'
_chemical_formula_weight         783.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.517(2)
_cell_angle_beta                 97.436(2)
_cell_angle_gamma                102.973(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4228(3)
_cell_length_b                   15.1824(5)
_cell_length_c                   15.2967(8)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.3
_cell_measurement_theta_min      2.35
_cell_volume                     1878.10(14)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_method       'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            69185
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         32.88
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.8608
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.821
_refine_diff_density_min         -2.082
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         13686
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0509
_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)+(0.0837P)²+1.5599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                11335
_reflns_number_total             13686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100322p_si_001_3.cif
_cod_data_source_block           '[Fe(Bn-CDPy3)Cl]ClO4'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1878.10(13)
_cod_database_code               4315643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27831(2) 0.325433(17) 0.189513(16) 0.01343(6) Uani 1 1 d . . .
Cl1 Cl 0.43841(5) 0.25523(3) 0.25067(3) 0.02217(9) Uani 1 1 d . . .
N1 N 0.10296(15) 0.37075(10) 0.11997(10) 0.0135(2) Uani 1 1 d . . .
C1 C -0.01611(18) 0.27715(12) 0.04346(12) 0.0168(3) Uani 1 1 d . . .
H1A H -0.0617 0.2917 -0.0091 0.020 Uiso 1 1 calc R . .
H1B H -0.0961 0.2585 0.0744 0.020 Uiso 1 1 calc R . .
C2 C 0.04229(18) 0.18845(12) -0.00304(12) 0.0163(3) Uani 1 1 d . . .
C3 C -0.0179(2) 0.11619(14) -0.10167(13) 0.0237(3) Uani 1 1 d . . .
H3 H -0.0929 0.1241 -0.1431 0.028 Uiso 1 1 calc R . .
C4 C 0.0333(3) 0.03205(15) -0.13891(14) 0.0283(4) Uani 1 1 d . . .
H4 H -0.0061 -0.0183 -0.2062 0.034 Uiso 1 1 calc R . .
C5 C 0.1433(2) 0.02273(14) -0.07600(14) 0.0254(4) Uani 1 1 d . . .
H5 H 0.1792 -0.0345 -0.0991 0.031 Uiso 1 1 calc R . .
C6 C 0.1993(2) 0.09898(13) 0.02119(13) 0.0212(3) Uani 1 1 d . . .
H6 H 0.2754 0.0932 0.0639 0.025 Uiso 1 1 calc R . .
N4 N 0.15076(16) 0.18066(11) 0.05775(10) 0.0165(2) Uani 1 1 d . . .
C7 C 0.17918(19) 0.43032(13) 0.07373(12) 0.0179(3) Uani 1 1 d . . .
H7A H 0.2270 0.5021 0.1246 0.021 Uiso 1 1 calc R . .
H7B H 0.1037 0.4289 0.0214 0.021 Uiso 1 1 calc R . .
C8 C 0.2976(2) 0.38756(13) 0.02884(13) 0.0183(3) Uani 1 1 d . . .
C9 C 0.3243(3) 0.38424(19) -0.05937(17) 0.0333(5) Uani 1 1 d . . .
H9 H 0.2641 0.4058 -0.0963 0.040 Uiso 1 1 calc R . .
C10 C 0.4407(3) 0.3487(2) -0.09286(19) 0.0395(6) Uani 1 1 d . . .
H10 H 0.4613 0.3461 -0.1529 0.047 Uiso 1 1 calc R . .
C11 C 0.5261(2) 0.31736(18) -0.03790(17) 0.0304(4) Uani 1 1 d . . .
H11 H 0.6070 0.2938 -0.0590 0.037 Uiso 1 1 calc R . .
C12 C 0.4913(2) 0.32108(14) 0.04848(14) 0.0216(3) Uani 1 1 d . . .
H12 H 0.5485 0.2983 0.0858 0.026 Uiso 1 1 calc R . .
N3 N 0.37918(16) 0.35581(11) 0.08166(10) 0.0172(2) Uani 1 1 d . . .
C13 C 0.04284(17) 0.43494(12) 0.20126(11) 0.0140(2) Uani 1 1 d . . .
H13 H 0.1249 0.5005 0.2441 0.017 Uiso 1 1 calc R . .
C14 C -0.09348(18) 0.46090(13) 0.16410(12) 0.0176(3) Uani 1 1 d . . .
H14A H -0.0678 0.4936 0.1217 0.021 Uiso 1 1 calc R . .
H14B H -0.1784 0.3976 0.1235 0.021 Uiso 1 1 calc R . .
C15 C -0.1406(2) 0.53268(14) 0.25162(13) 0.0208(3) Uani 1 1 d . . .
H15A H -0.2306 0.5468 0.2265 0.025 Uiso 1 1 calc R . .
H15B H -0.0585 0.5980 0.2892 0.025 Uiso 1 1 calc R . .
C16 C -0.1759(2) 0.48594(14) 0.32078(13) 0.0209(3) Uani 1 1 d . . .
H16A H -0.2650 0.4245 0.2853 0.025 Uiso 1 1 calc R . .
H16B H -0.2000 0.5353 0.3789 0.025 Uiso 1 1 calc R . .
C17 C -0.04137(19) 0.45722(13) 0.35614(12) 0.0175(3) Uani 1 1 d . . .
H17A H -0.0676 0.4248 0.3987 0.021 Uiso 1 1 calc R . .
H17B H 0.0454 0.5195 0.3963 0.021 Uiso 1 1 calc R . .
C18 C 0.00230(17) 0.38350(12) 0.26696(11) 0.0142(3) Uani 1 1 d . . .
H18 H -0.0905 0.3244 0.2264 0.017 Uiso 1 1 calc R . .
N2 N 0.12180(15) 0.34037(10) 0.29209(10) 0.0136(2) Uani 1 1 d . . .
C19 C 0.22718(18) 0.40528(12) 0.39113(11) 0.0153(3) Uani 1 1 d . . .
H19A H 0.2824 0.3643 0.4089 0.018 Uiso 1 1 calc R . .
H19B H 0.1694 0.4296 0.4410 0.018 Uiso 1 1 calc R . .
C20 C 0.33848(17) 0.49554(12) 0.39403(11) 0.0149(3) Uani 1 1 d . . .
C21 C 0.39969(19) 0.58745(13) 0.48034(12) 0.0189(3) Uani 1 1 d . . .
H21 H 0.3685 0.5966 0.5393 0.023 Uiso 1 1 calc R . .
C22 C 0.5077(2) 0.66586(13) 0.47860(13) 0.0217(3) Uani 1 1 d . . .
H22 H 0.5512 0.7293 0.5366 0.026 Uiso 1 1 calc R . .
C23 C 0.55103(19) 0.65042(13) 0.39149(14) 0.0210(3) Uani 1 1 d . . .
H23 H 0.6242 0.7028 0.3885 0.025 Uiso 1 1 calc R . .
C24 C 0.48472(18) 0.55642(13) 0.30875(13) 0.0182(3) Uani 1 1 d . . .
H24 H 0.5141 0.5456 0.2489 0.022 Uiso 1 1 calc R . .
N5 N 0.38090(15) 0.48013(10) 0.30937(10) 0.0155(2) Uani 1 1 d . . .
C25 C 0.05485(18) 0.23488(12) 0.27862(12) 0.0162(3) Uani 1 1 d . . .
H25A H 0.1380 0.2066 0.2863 0.019 Uiso 1 1 calc R . .
H25B H -0.0076 0.1924 0.2096 0.019 Uiso 1 1 calc R . .
C26 C -0.04078(18) 0.22394(12) 0.34797(12) 0.0158(3) Uani 1 1 d . . .
C27 C 0.0249(2) 0.23050(14) 0.43889(13) 0.0204(3) Uani 1 1 d . . .
H27 H 0.1298 0.2406 0.4565 0.024 Uiso 1 1 calc R . .
C28 C -0.0621(2) 0.22239(15) 0.50380(14) 0.0242(3) Uani 1 1 d . . .
H28 H -0.0161 0.2274 0.5654 0.029 Uiso 1 1 calc R . .
C29 C -0.2161(2) 0.20701(15) 0.47861(15) 0.0247(3) Uani 1 1 d . . .
H29 H -0.2752 0.2027 0.5234 0.030 Uiso 1 1 calc R . .
C30 C -0.2829(2) 0.19797(15) 0.38741(15) 0.0232(3) Uani 1 1 d . . .
H30 H -0.3882 0.1862 0.3694 0.028 Uiso 1 1 calc R . .
C31 C -0.19609(19) 0.20603(13) 0.32241(13) 0.0188(3) Uani 1 1 d . . .
H31 H -0.2429 0.1993 0.2601 0.023 Uiso 1 1 calc R . .
N6 N -0.3448(2) 0.12867(14) 0.03985(15) 0.0310(4) Uani 1 1 d . . .
C32 C -0.4028(2) 0.08049(15) -0.04246(16) 0.0260(4) Uani 1 1 d . . .
C33 C -0.4761(3) 0.01844(18) -0.14820(17) 0.0352(5) Uani 1 1 d . . .
H33A H -0.4200 0.0447 -0.1865 0.042 Uiso 1 1 calc R . .
H33B H -0.5792 0.0212 -0.1608 0.042 Uiso 1 1 calc R . .
H33C H -0.4781 -0.0522 -0.1682 0.042 Uiso 1 1 calc R . .
Cl2 Cl -0.20929(5) 0.26854(3) -0.22124(3) 0.02280(9) Uani 1 1 d . . .
O1 O -0.2977(2) 0.19090(13) -0.20246(15) 0.0392(4) Uani 1 1 d . . .
O2 O -0.3000(3) 0.30913(16) -0.26606(19) 0.0672(8) Uani 1 1 d . . .
O3 O -0.1180(3) 0.35007(15) -0.12791(16) 0.0617(7) Uani 1 1 d . . .
O4 O -0.1186(4) 0.2263(2) -0.2835(2) 0.0791(9) Uani 1 1 d . . .
O5 O 0.7477(3) 0.8977(2) 0.45893(16) 0.0912(11) Uani 1 1 d D . .
C34 C 0.6928(7) 0.9566(5) 0.6098(5) 0.0487(13) Uiso 0.50 1 d PD A 1
H34A H 0.5965 0.9117 0.5620 0.058 Uiso 0.50 1 calc PR A 1
H34B H 0.6785 1.0188 0.6581 0.058 Uiso 0.50 1 calc PR A 1
H34C H 0.7309 0.9217 0.6444 0.058 Uiso 0.50 1 calc PR A 1
C35 C 0.8069(11) 0.9843(6) 0.5546(4) 0.121(4) Uiso 0.50 1 d PD A 1
H35A H 0.8067 1.0481 0.5515 0.146 Uiso 0.50 1 calc PR A 1
H35B H 0.9101 0.9904 0.5853 0.146 Uiso 0.50 1 calc PR A 1
C36 C 0.8285(9) 0.8954(9) 0.3854(6) 0.100(3) Uiso 0.50 1 d PD A 1
H36A H 0.8451 0.8283 0.3534 0.120 Uiso 0.50 1 calc PR A 1
H36B H 0.9281 0.9481 0.4178 0.120 Uiso 0.50 1 calc PR A 1
C37 C 0.7421(10) 0.9144(7) 0.3058(6) 0.072(2) Uiso 0.50 1 d PD A 1
H37A H 0.6391 0.8677 0.2795 0.086 Uiso 0.50 1 calc PR A 1
H37B H 0.7928 0.9029 0.2518 0.086 Uiso 0.50 1 calc PR A 1
H37C H 0.7395 0.9848 0.3355 0.086 Uiso 0.50 1 calc PR A 1
C34' C 0.7452(7) 0.9566(5) 0.6306(3) 0.0464(13) Uiso 0.50 1 d PD A 2
H34D H 0.6966 0.8929 0.6316 0.056 Uiso 0.50 1 calc PR A 2
H34E H 0.7302 1.0137 0.6857 0.056 Uiso 0.50 1 calc PR A 2
H34F H 0.8531 0.9660 0.6376 0.056 Uiso 0.50 1 calc PR A 2
C35' C 0.6753 0.9522 0.5317 0.075(2) Uiso 0.50 1 d PD A 2
H35C H 0.5657 0.9168 0.5109 0.090 Uiso 0.50 1 calc PR A 2
H35D H 0.6913 1.0219 0.5390 0.090 Uiso 0.50 1 calc PR A 2
C36' C 0.7003(10) 0.8948(8) 0.3648(4) 0.084(2) Uiso 0.50 1 d PD A 2
H36C H 0.7168 0.9645 0.3721 0.101 Uiso 0.50 1 calc PR A 2
H36D H 0.5922 0.8561 0.3346 0.101 Uiso 0.50 1 calc PR A 2
C37' C 0.7978(10) 0.8415(7) 0.3007(7) 0.080(2) Uiso 0.50 1 d PD A 2
H37D H 0.9002 0.8883 0.3219 0.096 Uiso 0.50 1 calc PR A 2
H37E H 0.7546 0.8213 0.2308 0.096 Uiso 0.50 1 calc PR A 2
H37F H 0.8007 0.7809 0.3084 0.096 Uiso 0.50 1 calc PR A 2
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N5 94.69(5) . . ?
N3 Fe1 N4 82.34(5) . . ?
N5 Fe1 N4 170.26(5) . . ?
N3 Fe1 N1 78.32(5) . . ?
N5 Fe1 N1 92.01(5) . . ?
N4 Fe1 N1 78.32(5) . . ?
N3 Fe1 N2 154.70(5) . . ?
N5 Fe1 N2 76.39(5) . . ?
N4 Fe1 N2 102.43(5) . . ?
N1 Fe1 N2 78.39(5) . . ?
N3 Fe1 Cl1 104.09(4) . . ?
N5 Fe1 Cl1 95.28(4) . . ?
N4 Fe1 Cl1 94.43(4) . . ?
N1 Fe1 Cl1 172.08(4) . . ?
N2 Fe1 Cl1 100.32(4) . . ?
C7 N1 C1 110.63(12) . . ?
C7 N1 C13 110.96(12) . . ?
C1 N1 C13 112.12(12) . . ?
C7 N1 Fe1 106.83(9) . . ?
C1 N1 Fe1 108.76(9) . . ?
C13 N1 Fe1 107.31(9) . . ?
N1 C1 C2 112.94(13) . . ?
N4 C2 C3 122.20(15) . . ?
N4 C2 C1 116.21(14) . . ?
C3 C2 C1 121.52(15) . . ?
C2 C3 C4 119.05(16) . . ?
C3 C4 C5 118.96(17) . . ?
C6 C5 C4 118.46(16) . . ?
N4 C6 C5 122.99(16) . . ?
C6 N4 C2 118.33(14) . . ?
C6 N4 Fe1 124.60(11) . . ?
C2 N4 Fe1 114.01(11) . . ?
N1 C7 C8 111.15(13) . . ?
N3 C8 C9 121.78(16) . . ?
N3 C8 C7 115.67(14) . . ?
C9 C8 C7 122.51(16) . . ?
C8 C9 C10 118.89(19) . . ?
C11 C10 C9 119.39(19) . . ?
C10 C11 C12 118.54(18) . . ?
N3 C12 C11 122.43(17) . . ?
C8 N3 C12 118.95(15) . . ?
C8 N3 Fe1 114.84(11) . . ?
C12 N3 Fe1 123.87(12) . . ?
N1 C13 C14 113.83(12) . . ?
N1 C13 C18 110.81(12) . . ?
C14 C13 C18 109.47(12) . . ?
C15 C14 C13 110.48(13) . . ?
C14 C15 C16 110.93(14) . . ?
C15 C16 C17 110.69(14) . . ?
C16 C17 C18 110.57(13) . . ?
N2 C18 C17 115.58(12) . . ?
N2 C18 C13 112.19(12) . . ?
C17 C18 C13 109.03(12) . . ?
C19 N2 C25 110.60(12) . . ?
C19 N2 C18 114.85(12) . . ?
C25 N2 C18 111.63(12) . . ?
C19 N2 Fe1 102.32(9) . . ?
C25 N2 Fe1 105.30(9) . . ?
C18 N2 Fe1 111.36(9) . . ?
N2 C19 C20 111.89(12) . . ?
N5 C20 C21 122.02(15) . . ?
N5 C20 C19 115.91(13) . . ?
C21 C20 C19 121.98(14) . . ?
C20 C21 C22 118.70(16) . . ?
C23 C22 C21 119.42(16) . . ?
C22 C23 C24 118.26(16) . . ?
N5 C24 C23 123.00(16) . . ?
C24 N5 C20 118.60(14) . . ?
C24 N5 Fe1 127.40(11) . . ?
C20 N5 Fe1 113.88(11) . . ?
N2 C25 C26 116.78(13) . . ?
C31 C26 C27 118.62(15) . . ?
C31 C26 C25 120.93(14) . . ?
C27 C26 C25 120.44(15) . . ?
C28 C27 C26 120.70(16) . . ?
C27 C28 C29 120.17(17) . . ?
C30 C29 C28 119.52(17) . . ?
C29 C30 C31 120.36(17) . . ?
C30 C31 C26 120.59(16) . . ?
N6 C32 C33 179.5(2) . . ?
O4 Cl2 O2 109.89(18) . . ?
O4 Cl2 O3 110.70(19) . . ?
O2 Cl2 O3 107.50(13) . . ?
O4 Cl2 O1 108.55(12) . . ?
O2 Cl2 O1 112.26(14) . . ?
O3 Cl2 O1 107.93(12) . . ?
C35 O5 C36' 128.6(7) . . ?
C35 O5 C36 116.6(6) . . ?
C36' O5 C36 49.8(5) . . ?
C35 O5 C35' 48.2(4) . . ?
C36' O5 C35' 113.0(3) . . ?
C36 O5 C35' 148.3(5) . . ?
O5 C35 C34 100.2(4) . . ?
O5 C36 C37 111.4(5) . . ?
O5 C35' C34' 107.5(3) . . ?
O5 C36' C37' 105.2(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.1629(14) . ?
Fe1 N5 2.1818(14) . ?
Fe1 N4 2.2019(14) . ?
Fe1 N1 2.2356(13) . ?
Fe1 N2 2.2677(14) . ?
Fe1 Cl1 2.3390(4) . ?
N1 C7 1.485(2) . ?
N1 C1 1.487(2) . ?
N1 C13 1.497(2) . ?
C1 C2 1.504(2) . ?
C2 N4 1.350(2) . ?
C2 C3 1.388(2) . ?
C3 C4 1.390(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.387(2) . ?
C6 N4 1.343(2) . ?
C7 C8 1.514(2) . ?
C8 N3 1.344(2) . ?
C8 C9 1.387(2) . ?
C9 C10 1.392(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.384(3) . ?
C12 N3 1.349(2) . ?
C13 C14 1.534(2) . ?
C13 C18 1.544(2) . ?
C14 C15 1.529(2) . ?
C15 C16 1.530(2) . ?
C16 C17 1.535(2) . ?
C17 C18 1.539(2) . ?
C18 N2 1.5075(19) . ?
N2 C19 1.4780(19) . ?
N2 C25 1.498(2) . ?
C19 C20 1.507(2) . ?
C20 N5 1.348(2) . ?
C20 C21 1.391(2) . ?
C21 C22 1.394(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.387(2) . ?
C24 N5 1.342(2) . ?
C25 C26 1.514(2) . ?
C26 C31 1.398(2) . ?
C26 C27 1.400(2) . ?
C27 C28 1.392(3) . ?
C28 C29 1.392(3) . ?
C29 C30 1.391(3) . ?
C30 C31 1.392(2) . ?
N6 C32 1.139(3) . ?
C32 C33 1.461(3) . ?
Cl2 O4 1.414(2) . ?
Cl2 O2 1.4198(18) . ?
Cl2 O3 1.4310(19) . ?
Cl2 O1 1.4381(16) . ?
O5 C35 1.4295(10) . ?
O5 C36' 1.4305(10) . ?
O5 C36 1.4307(10) . ?
O5 C35' 1.4402(10) . ?
C34 C35 1.5401(10) . ?
C36 C37 1.5394(10) . ?
C34' C35' 1.5384(10) . ?
C36' C37' 1.5400(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Fe1 N1 C7 -21.24(10) . . . . ?
N5 Fe1 N1 C7 73.14(10) . . . . ?
N4 Fe1 N1 C7 -105.71(10) . . . . ?
N2 Fe1 N1 C7 148.80(10) . . . . ?
Cl1 Fe1 N1 C7 -129.8(2) . . . . ?
N3 Fe1 N1 C1 98.20(10) . . . . ?
N5 Fe1 N1 C1 -167.42(10) . . . . ?
N4 Fe1 N1 C1 13.72(10) . . . . ?
N2 Fe1 N1 C1 -91.76(10) . . . . ?
Cl1 Fe1 N1 C1 -10.4(3) . . . . ?
N3 Fe1 N1 C13 -140.30(10) . . . . ?
N5 Fe1 N1 C13 -45.92(10) . . . . ?
N4 Fe1 N1 C13 135.22(10) . . . . ?
N2 Fe1 N1 C13 29.74(9) . . . . ?
Cl1 Fe1 N1 C13 111.1(3) . . . . ?
C7 N1 C1 C2 87.60(15) . . . . ?
C13 N1 C1 C2 -147.95(13) . . . . ?
Fe1 N1 C1 C2 -29.44(15) . . . . ?
N1 C1 C2 N4 36.4(2) . . . . ?
N1 C1 C2 C3 -146.76(16) . . . . ?
N4 C2 C3 C4 1.1(3) . . . . ?
C1 C2 C3 C4 -175.60(18) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 N4 0.9(3) . . . . ?
C5 C6 N4 C2 0.2(3) . . . . ?
C5 C6 N4 Fe1 -158.77(15) . . . . ?
C3 C2 N4 C6 -1.2(3) . . . . ?
C1 C2 N4 C6 175.62(15) . . . . ?
C3 C2 N4 Fe1 159.92(14) . . . . ?
C1 C2 N4 Fe1 -23.26(18) . . . . ?
N3 Fe1 N4 C6 84.99(15) . . . . ?
N5 Fe1 N4 C6 157.8(3) . . . . ?
N1 Fe1 N4 C6 164.58(15) . . . . ?
N2 Fe1 N4 C6 -120.26(14) . . . . ?
Cl1 Fe1 N4 C6 -18.66(14) . . . . ?
N3 Fe1 N4 C2 -74.77(12) . . . . ?
N5 Fe1 N4 C2 -2.0(4) . . . . ?
N1 Fe1 N4 C2 4.81(11) . . . . ?
N2 Fe1 N4 C2 79.98(12) . . . . ?
Cl1 Fe1 N4 C2 -178.42(11) . . . . ?
C1 N1 C7 C8 -81.15(16) . . . . ?
C13 N1 C7 C8 153.74(13) . . . . ?
Fe1 N1 C7 C8 37.07(15) . . . . ?
N1 C7 C8 N3 -39.5(2) . . . . ?
N1 C7 C8 C9 142.63(19) . . . . ?
N3 C8 C9 C10 -1.2(3) . . . . ?
C7 C8 C9 C10 176.6(2) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 N3 -1.2(3) . . . . ?
C9 C8 N3 C12 0.9(3) . . . . ?
C7 C8 N3 C12 -177.02(15) . . . . ?
C9 C8 N3 Fe1 -162.44(17) . . . . ?
C7 C8 N3 Fe1 19.64(19) . . . . ?
C11 C12 N3 C8 0.3(3) . . . . ?
C11 C12 N3 Fe1 162.06(16) . . . . ?
N5 Fe1 N3 C8 -89.71(12) . . . . ?
N4 Fe1 N3 C8 80.96(12) . . . . ?
N1 Fe1 N3 C8 1.38(12) . . . . ?
N2 Fe1 N3 C8 -22.0(2) . . . . ?
Cl1 Fe1 N3 C8 173.64(11) . . . . ?
N5 Fe1 N3 C12 107.88(14) . . . . ?
N4 Fe1 N3 C12 -81.45(14) . . . . ?
N1 Fe1 N3 C12 -161.03(15) . . . . ?
N2 Fe1 N3 C12 175.62(13) . . . . ?
Cl1 Fe1 N3 C12 11.23(15) . . . . ?
C7 N1 C13 C14 71.21(16) . . . . ?
C1 N1 C13 C14 -53.05(17) . . . . ?
Fe1 N1 C13 C14 -172.42(10) . . . . ?
C7 N1 C13 C18 -164.89(12) . . . . ?
C1 N1 C13 C18 70.85(15) . . . . ?
Fe1 N1 C13 C18 -48.52(13) . . . . ?
N1 C13 C14 C15 -175.89(13) . . . . ?
C18 C13 C14 C15 59.48(17) . . . . ?
C13 C14 C15 C16 -57.24(19) . . . . ?
C14 C15 C16 C17 55.73(19) . . . . ?
C15 C16 C17 C18 -57.06(19) . . . . ?
C16 C17 C18 N2 -173.39(13) . . . . ?
C16 C17 C18 C13 59.16(17) . . . . ?
N1 C13 C18 N2 44.16(16) . . . . ?
C14 C13 C18 N2 170.52(12) . . . . ?
N1 C13 C18 C17 173.50(12) . . . . ?
C14 C13 C18 C17 -60.14(16) . . . . ?
C17 C18 N2 C19 -26.97(18) . . . . ?
C13 C18 N2 C19 98.87(15) . . . . ?
C17 C18 N2 C25 99.95(15) . . . . ?
C13 C18 N2 C25 -134.20(13) . . . . ?
C17 C18 N2 Fe1 -142.67(11) . . . . ?
C13 C18 N2 Fe1 -16.82(14) . . . . ?
N3 Fe1 N2 C19 -106.85(14) . . . . ?
N5 Fe1 N2 C19 -35.22(9) . . . . ?
N4 Fe1 N2 C19 154.70(9) . . . . ?
N1 Fe1 N2 C19 -130.19(9) . . . . ?
Cl1 Fe1 N2 C19 57.77(9) . . . . ?
N3 Fe1 N2 C25 137.48(12) . . . . ?
N5 Fe1 N2 C25 -150.89(10) . . . . ?
N4 Fe1 N2 C25 39.02(10) . . . . ?
N1 Fe1 N2 C25 114.14(10) . . . . ?
Cl1 Fe1 N2 C25 -57.90(9) . . . . ?
N3 Fe1 N2 C18 16.33(17) . . . . ?
N5 Fe1 N2 C18 87.96(10) . . . . ?
N4 Fe1 N2 C18 -82.13(10) . . . . ?
N1 Fe1 N2 C18 -7.01(9) . . . . ?
Cl1 Fe1 N2 C18 -179.05(9) . . . . ?
C25 N2 C19 C20 158.11(13) . . . . ?
C18 N2 C19 C20 -74.45(16) . . . . ?
Fe1 N2 C19 C20 46.35(13) . . . . ?
N2 C19 C20 N5 -33.17(18) . . . . ?
N2 C19 C20 C21 150.13(14) . . . . ?
N5 C20 C21 C22 0.3(2) . . . . ?
C19 C20 C21 C22 176.78(15) . . . . ?
C20 C21 C22 C23 0.0(2) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 N5 0.0(3) . . . . ?
C23 C24 N5 C20 0.3(2) . . . . ?
C23 C24 N5 Fe1 -175.29(12) . . . . ?
C21 C20 N5 C24 -0.5(2) . . . . ?
C19 C20 N5 C24 -177.15(13) . . . . ?
C21 C20 N5 Fe1 175.73(12) . . . . ?
C19 C20 N5 Fe1 -0.97(16) . . . . ?
N3 Fe1 N5 C24 -7.23(14) . . . . ?
N4 Fe1 N5 C24 -79.0(3) . . . . ?
N1 Fe1 N5 C24 -85.68(13) . . . . ?
N2 Fe1 N5 C24 -163.22(14) . . . . ?
Cl1 Fe1 N5 C24 97.42(13) . . . . ?
N3 Fe1 N5 C20 176.99(11) . . . . ?
N4 Fe1 N5 C20 105.2(3) . . . . ?
N1 Fe1 N5 C20 98.55(11) . . . . ?
N2 Fe1 N5 C20 21.01(10) . . . . ?
Cl1 Fe1 N5 C20 -78.36(10) . . . . ?
C19 N2 C25 C26 62.94(17) . . . . ?
C18 N2 C25 C26 -66.26(17) . . . . ?
Fe1 N2 C25 C26 172.76(11) . . . . ?
N2 C25 C26 C31 91.27(18) . . . . ?
N2 C25 C26 C27 -89.43(18) . . . . ?
C31 C26 C27 C28 -1.9(3) . . . . ?
C25 C26 C27 C28 178.79(16) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C28 C29 C30 C31 -1.1(3) . . . . ?
C29 C30 C31 C26 -0.4(3) . . . . ?
C27 C26 C31 C30 1.9(2) . . . . ?
C25 C26 C31 C30 -178.77(16) . . . . ?
C36' O5 C35 C34 122.6(7) . . . . ?
C36 O5 C35 C34 -179.0(6) . . . . ?
C35' O5 C35 C34 35.0(4) . . . . ?
C35 O5 C36 C37 -107.9(10) . . . . ?
C36' O5 C36 C37 11.5(7) . . . . ?
C35' O5 C36 C37 -55.4(14) . . . . ?
C35 O5 C35' C34' -53.7(7) . . . . ?
C36' O5 C35' C34' -175.6(5) . . . . ?
C36 O5 C35' C34' -125.9(8) . . . . ?
C35 O5 C36' C37' 121.7(8) . . . . ?
C36 O5 C36' C37' 27.4(8) . . . . ?
C35' O5 C36' C37' 175.7(5) . . . . ?
