#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304336.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_4304336
loop_
_publ_author_name
'Seth J. Friese'
'Benjamin E. Kucera'
'Victor G. Young'
'Lawrence Que'
'William B. Tolman'
_publ_section_title
;
Iron(II) Complexes of Sterically Bulky α-Ketocarboxylates. Structural
Models for α-Ketoacid-Dependent Nonheme Iron Halogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1324
_journal_page_last               1331
_journal_paper_doi               10.1021/ic701823y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C38 H37 Cl Fe N2 O3, C H2 Cl2'
_chemical_formula_sum            'C39 H39 Cl3 Fe N2 O3'
_chemical_formula_weight         745.92
_chemical_name_common            (dmby)Fe(mesBF)Cl
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.743(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7678(16)
_cell_length_b                   11.6265(12)
_cell_length_c                   21.044(2)
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    173(2)
_cell_volume                     3694.3(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32061
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_correction_T_min  0.8256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0433
_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)+(0.0561P)²+0.6419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                4497
_reflns_number_total             6571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701823y_si_5.cif
_cod_data_source_block           (dmby)Fe(mesBF)Cl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.42223(3) 0.76397(3) 0.076260(17) 0.03399(13) Uani 1 1 d . . .
Cl1 Cl 0.46287(6) 0.59873(6) 0.13397(4) 0.0565(2) Uani 1 1 d . . .
O2 O 0.30206(14) 0.78083(16) 0.11540(10) 0.0459(5) Uani 1 1 d . . .
O1 O 0.32387(12) 0.81927(16) -0.00040(9) 0.0434(5) Uani 1 1 d . . .
O3 O 0.18332(14) 0.87842(19) -0.03829(12) 0.0627(6) Uani 1 1 d . . .
N1 N 0.51353(15) 0.89541(17) 0.12055(10) 0.0371(5) Uani 1 1 d . . .
N2 N 0.50387(14) 0.77414(18) 0.01136(10) 0.0356(5) Uani 1 1 d . . .
C1 C 0.2465(2) 0.8340(2) 0.00369(14) 0.0410(7) Uani 1 1 d . . .
C2 C 0.2340(2) 0.7962(2) 0.07023(15) 0.0407(7) Uani 1 1 d . . .
C3 C 0.1442(2) 0.7824(2) 0.07888(16) 0.0476(8) Uani 1 1 d . . .
C4 C 0.1133(2) 0.8589(2) 0.11817(18) 0.0624(10) Uani 1 1 d . . .
C5 C 0.0301(3) 0.8393(3) 0.1257(2) 0.0916(15) Uani 1 1 d . . .
H5A H 0.0072 0.8905 0.1519 0.110 Uiso 1 1 calc R . .
C6 C -0.0199(3) 0.7465(3) 0.0958(2) 0.0897(14) Uani 1 1 d . . .
H6A H -0.0770 0.7349 0.1013 0.108 Uiso 1 1 calc R . .
C7 C 0.0118(2) 0.6701(3) 0.05784(19) 0.0680(10) Uani 1 1 d . . .
H7A H -0.0229 0.6058 0.0379 0.082 Uiso 1 1 calc R . .
C8 C 0.0947(2) 0.6877(2) 0.04892(16) 0.0492(8) Uani 1 1 d . . .
C9 C 0.1680(2) 0.9593(2) 0.15243(19) 0.0549(9) Uani 1 1 d . . .
C10 C 0.2235(3) 0.9481(3) 0.21668(19) 0.0644(10) Uani 1 1 d . . .
C11 C 0.2727(3) 1.0427(3) 0.24712(18) 0.0623(9) Uani 1 1 d . . .
H11A H 0.3107 1.0349 0.2910 0.075 Uiso 1 1 calc R . .
C12 C 0.2681(2) 1.1478(2) 0.21555(17) 0.0540(8) Uani 1 1 d . . .
C13 C 0.2117(2) 1.1575(2) 0.15207(18) 0.0552(8) Uani 1 1 d . . .
H13A H 0.2070 1.2296 0.1301 0.066 Uiso 1 1 calc R . .
C14 C 0.1614(2) 1.0654(2) 0.11909(18) 0.0554(9) Uani 1 1 d . . .
C15 C 0.2308(3) 0.8354(3) 0.2533(2) 0.0977(15) Uani 1 1 d . . .
H15A H 0.2486 0.7748 0.2274 0.147 Uiso 1 1 calc R . .
H15B H 0.1733 0.8159 0.2596 0.147 Uiso 1 1 calc R . .
H15C H 0.2752 0.8423 0.2966 0.147 Uiso 1 1 calc R . .
C16 C 0.3235(2) 1.2472(3) 0.24983(19) 0.0691(10) Uani 1 1 d . . .
H16A H 0.3471 1.2887 0.2181 0.104 Uiso 1 1 calc R . .
H16B H 0.3726 1.2185 0.2864 0.104 Uiso 1 1 calc R . .
H16C H 0.2869 1.2994 0.2674 0.104 Uiso 1 1 calc R . .
C17 C 0.1003(2) 1.0810(3) 0.0497(2) 0.0846(13) Uani 1 1 d . . .
H17A H 0.1108 1.1565 0.0327 0.127 Uiso 1 1 calc R . .
H17B H 0.0387 1.0759 0.0507 0.127 Uiso 1 1 calc R . .
H17C H 0.1119 1.0206 0.0208 0.127 Uiso 1 1 calc R . .
C18 C 0.13499(19) 0.6020(2) 0.01279(14) 0.0408(7) Uani 1 1 d . . .
C19 C 0.1981(2) 0.5247(2) 0.04996(14) 0.0421(7) Uani 1 1 d . . .
C20 C 0.2377(2) 0.4477(2) 0.01638(14) 0.0429(7) Uani 1 1 d . . .
H20A H 0.2805 0.3951 0.0414 0.051 Uiso 1 1 calc R . .
C21 C 0.21679(19) 0.4453(2) -0.05213(14) 0.0417(7) Uani 1 1 d . . .
C22 C 0.15319(19) 0.5212(2) -0.08727(14) 0.0431(7) Uani 1 1 d . . .
H22A H 0.1379 0.5204 -0.1344 0.052 Uiso 1 1 calc R . .
C23 C 0.11069(19) 0.5987(2) -0.05655(15) 0.0433(7) Uani 1 1 d . . .
C24 C 0.2221(3) 0.5194(3) 0.12472(15) 0.0619(9) Uani 1 1 d . . .
H24A H 0.2022 0.5898 0.1416 0.093 Uiso 0.50 1 calc PR . .
H24B H 0.2865 0.5121 0.1430 0.093 Uiso 0.50 1 calc PR . .
H24C H 0.1933 0.4527 0.1381 0.093 Uiso 0.50 1 calc PR . .
H24D H 0.2524 0.4466 0.1402 0.093 Uiso 0.50 1 calc PR . .
H24E H 0.1682 0.5243 0.1388 0.093 Uiso 0.50 1 calc PR . .
H24F H 0.2614 0.5837 0.1437 0.093 Uiso 0.50 1 calc PR . .
C25 C 0.2618(2) 0.3604(3) -0.08614(16) 0.0575(8) Uani 1 1 d . . .
H25A H 0.2322 0.3610 -0.1340 0.086 Uiso 1 1 calc R . .
H25B H 0.2582 0.2831 -0.0685 0.086 Uiso 1 1 calc R . .
H25C H 0.3240 0.3820 -0.0780 0.086 Uiso 1 1 calc R . .
C26 C 0.0392(2) 0.6751(3) -0.09756(18) 0.0670(10) Uani 1 1 d . . .
H26A H 0.0349 0.6652 -0.1446 0.101 Uiso 1 1 calc R . .
H26B H 0.0533 0.7554 -0.0848 0.101 Uiso 1 1 calc R . .
H26C H -0.0175 0.6545 -0.0901 0.101 Uiso 1 1 calc R . .
C27 C 0.4557(2) 0.9108(3) 0.21543(15) 0.0623(9) Uani 1 1 d . . .
H27A H 0.4598 0.8272 0.2217 0.093 Uiso 1 1 calc R . .
H27B H 0.3952 0.9315 0.1901 0.093 Uiso 1 1 calc R . .
H27C H 0.4708 0.9489 0.2588 0.093 Uiso 1 1 calc R . .
C28 C 0.5186(2) 0.9483(2) 0.17853(13) 0.0443(7) Uani 1 1 d . . .
C29 C 0.5819(2) 1.0330(3) 0.20369(16) 0.0582(9) Uani 1 1 d . . .
H29A H 0.5852 1.0696 0.2447 0.070 Uiso 1 1 calc R . .
C30 C 0.6388(3) 1.0628(3) 0.16871(16) 0.0659(10) Uani 1 1 d . . .
H30A H 0.6816 1.1213 0.1850 0.079 Uiso 1 1 calc R . .
C31 C 0.6349(2) 1.0086(3) 0.10984(15) 0.0576(9) Uani 1 1 d . . .
H31A H 0.6750 1.0287 0.0855 0.069 Uiso 1 1 calc R . .
C32 C 0.57175(19) 0.9249(2) 0.08672(13) 0.0387(6) Uani 1 1 d . . .
C33 C 0.56306(18) 0.8606(2) 0.02386(12) 0.0371(6) Uani 1 1 d . . .
C34 C 0.6131(2) 0.8874(3) -0.01853(15) 0.0504(8) Uani 1 1 d . . .
H34A H 0.6545 0.9489 -0.0091 0.060 Uiso 1 1 calc R . .
C35 C 0.6005(2) 0.8208(3) -0.07543(15) 0.0567(9) Uani 1 1 d . . .
H35A H 0.6332 0.8372 -0.1058 0.068 Uiso 1 1 calc R . .
C36 C 0.5412(2) 0.7320(3) -0.08772(14) 0.0527(8) Uani 1 1 d . . .
H36A H 0.5339 0.6855 -0.1260 0.063 Uiso 1 1 calc R . .
C37 C 0.49201(18) 0.7100(2) -0.04431(13) 0.0415(7) Uani 1 1 d . . .
C38 C 0.4238(2) 0.6181(3) -0.05625(15) 0.0550(8) Uani 1 1 d . . .
H38A H 0.4288 0.5768 -0.0147 0.082 Uiso 1 1 calc R . .
H38B H 0.4329 0.5642 -0.0895 0.082 Uiso 1 1 calc R . .
H38C H 0.3648 0.6525 -0.0724 0.082 Uiso 1 1 calc R . .
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
O1 Fe1 N1 113.21(8) . . ?
O1 Fe1 N2 86.35(8) . . ?
N1 Fe1 N2 77.47(8) . . ?
O1 Fe1 Cl1 137.82(6) . . ?
N1 Fe1 Cl1 108.91(6) . . ?
N2 Fe1 Cl1 105.11(6) . . ?
O1 Fe1 O2 74.41(8) . . ?
N1 Fe1 O2 107.96(8) . . ?
N2 Fe1 O2 160.65(8) . . ?
Cl1 Fe1 O2 90.88(6) . . ?
C2 O2 Fe1 111.44(17) . . ?
C1 O1 Fe1 122.11(17) . . ?
C28 N1 C32 119.1(2) . . ?
C28 N1 Fe1 125.6(2) . . ?
C32 N1 Fe1 115.27(17) . . ?
C33 N2 C37 119.7(2) . . ?
C33 N2 Fe1 115.41(17) . . ?
C37 N2 Fe1 124.36(19) . . ?
O3 C1 O1 127.2(3) . . ?
O3 C1 C2 118.9(3) . . ?
O1 C1 C2 113.9(3) . . ?
O2 C2 C3 122.8(3) . . ?
O2 C2 C1 115.9(2) . . ?
C3 C2 C1 121.3(3) . . ?
C8 C3 C4 121.9(3) . . ?
C8 C3 C2 117.4(2) . . ?
C4 C3 C2 120.7(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C9 120.2(3) . . ?
C3 C4 C9 121.9(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C7 C8 C3 118.8(3) . . ?
C7 C8 C18 121.6(3) . . ?
C3 C8 C18 119.4(2) . . ?
C10 C9 C14 120.1(3) . . ?
C10 C9 C4 120.5(3) . . ?
C14 C9 C4 119.4(3) . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 C15 120.8(3) . . ?
C11 C10 C15 120.1(4) . . ?
C12 C11 C10 122.2(4) . . ?
C12 C11 H11A 118.9 . . ?
C10 C11 H11A 118.9 . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 C16 121.7(3) . . ?
C11 C12 C16 120.4(3) . . ?
C12 C13 C14 122.4(3) . . ?
C12 C13 H13A 118.8 . . ?
C14 C13 H13A 118.8 . . ?
C13 C14 C9 118.4(3) . . ?
C13 C14 C17 120.2(3) . . ?
C9 C14 C17 121.4(3) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.1(2) . . ?
C23 C18 C8 121.2(3) . . ?
C19 C18 C8 118.6(3) . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 C24 119.1(3) . . ?
C18 C19 C24 122.2(3) . . ?
C21 C20 C19 122.2(3) . . ?
C21 C20 H20A 118.9 . . ?
C19 C20 H20A 118.9 . . ?
C22 C21 C20 117.7(3) . . ?
C22 C21 C25 122.1(3) . . ?
C20 C21 C25 120.2(3) . . ?
C21 C22 C23 122.6(3) . . ?
C21 C22 H22A 118.7 . . ?
C23 C22 H22A 118.7 . . ?
C22 C23 C18 118.7(3) . . ?
C22 C23 C26 120.0(3) . . ?
C18 C23 C26 121.3(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C24 H24D 109.5 . . ?
H24A C24 H24D 141.1 . . ?
H24B C24 H24D 56.3 . . ?
H24C C24 H24D 56.3 . . ?
C19 C24 H24E 109.5 . . ?
H24A C24 H24E 56.3 . . ?
H24B C24 H24E 141.1 . . ?
H24C C24 H24E 56.3 . . ?
H24D C24 H24E 109.5 . . ?
C19 C24 H24F 109.5 . . ?
H24A C24 H24F 56.3 . . ?
H24B C24 H24F 56.3 . . ?
H24C C24 H24F 141.1 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C29 121.0(3) . . ?
N1 C28 C27 117.6(3) . . ?
C29 C28 C27 121.3(3) . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C30 C31 C32 118.8(3) . . ?
C30 C31 H31A 120.6 . . ?
C32 C31 H31A 120.6 . . ?
N1 C32 C31 121.5(3) . . ?
N1 C32 C33 115.8(2) . . ?
C31 C32 C33 122.7(3) . . ?
N2 C33 C34 122.3(3) . . ?
N2 C33 C32 115.4(2) . . ?
C34 C33 C32 122.3(3) . . ?
C33 C34 C35 117.5(3) . . ?
C33 C34 H34A 121.2 . . ?
C35 C34 H34A 121.2 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
N2 C37 C36 120.3(3) . . ?
N2 C37 C38 117.1(2) . . ?
C36 C37 C38 122.6(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 O1 1.9949(18) . ?
Fe1 N1 2.122(2) . ?
Fe1 N2 2.133(2) . ?
Fe1 Cl1 2.2646(8) . ?
Fe1 O2 2.2817(19) . ?
O2 C2 1.224(3) . ?
O1 C1 1.260(3) . ?
O3 C1 1.238(3) . ?
N1 C28 1.348(3) . ?
N1 C32 1.358(3) . ?
N2 C33 1.345(3) . ?
N2 C37 1.356(3) . ?
C1 C2 1.533(4) . ?
C2 C3 1.488(4) . ?
C3 C8 1.391(4) . ?
C3 C4 1.394(4) . ?
C4 C5 1.385(4) . ?
C4 C9 1.505(4) . ?
C5 C6 1.378(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.380(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.388(4) . ?
C7 H7A 0.9500 . ?
C8 C18 1.501(4) . ?
C9 C10 1.389(5) . ?
C9 C14 1.408(5) . ?
C10 C11 1.391(5) . ?
C10 C15 1.508(5) . ?
C11 C12 1.382(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(4) . ?
C12 C16 1.502(4) . ?
C13 C14 1.392(4) . ?
C13 H13A 0.9500 . ?
C14 C17 1.511(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.398(4) . ?
C18 C19 1.401(4) . ?
C19 C20 1.395(4) . ?
C19 C24 1.510(4) . ?
C20 C21 1.384(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.380(4) . ?
C21 C25 1.510(4) . ?
C22 C23 1.389(4) . ?
C22 H22A 0.9500 . ?
C23 C26 1.498(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.490(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.394(4) . ?
C29 C30 1.360(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.375(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.378(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.491(4) . ?
C33 C34 1.386(4) . ?
C34 C35 1.391(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.366(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.382(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.485(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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 Fe1 O2 C2 11.04(17) . . . . ?
N1 Fe1 O2 C2 120.90(17) . . . . ?
N2 Fe1 O2 C2 17.3(3) . . . . ?
Cl1 Fe1 O2 C2 -128.88(17) . . . . ?
N1 Fe1 O1 C1 -105.7(2) . . . . ?
N2 Fe1 O1 C1 179.6(2) . . . . ?
Cl1 Fe1 O1 C1 71.0(2) . . . . ?
O2 Fe1 O1 C1 -2.48(19) . . . . ?
O1 Fe1 N1 C28 104.4(2) . . . . ?
N2 Fe1 N1 C28 -175.2(2) . . . . ?
Cl1 Fe1 N1 C28 -73.3(2) . . . . ?
O2 Fe1 N1 C28 24.1(2) . . . . ?
O1 Fe1 N1 C32 -76.93(19) . . . . ?
N2 Fe1 N1 C32 3.50(17) . . . . ?
Cl1 Fe1 N1 C32 105.41(17) . . . . ?
O2 Fe1 N1 C32 -157.23(17) . . . . ?
O1 Fe1 N2 C33 108.01(18) . . . . ?
N1 Fe1 N2 C33 -6.74(17) . . . . ?
Cl1 Fe1 N2 C33 -113.23(17) . . . . ?
O2 Fe1 N2 C33 102.0(3) . . . . ?
O1 Fe1 N2 C37 -63.5(2) . . . . ?
N1 Fe1 N2 C37 -178.3(2) . . . . ?
Cl1 Fe1 N2 C37 75.2(2) . . . . ?
O2 Fe1 N2 C37 -69.6(3) . . . . ?
Fe1 O1 C1 O3 172.2(2) . . . . ?
Fe1 O1 C1 C2 -4.8(3) . . . . ?
Fe1 O2 C2 C3 164.96(18) . . . . ?
Fe1 O2 C2 C1 -16.5(3) . . . . ?
O3 C1 C2 O2 -162.0(3) . . . . ?
O1 C1 C2 O2 15.3(3) . . . . ?
O3 C1 C2 C3 16.6(4) . . . . ?
O1 C1 C2 C3 -166.1(2) . . . . ?
O2 C2 C3 C8 -108.6(3) . . . . ?
C1 C2 C3 C8 72.9(3) . . . . ?
O2 C2 C3 C4 68.4(4) . . . . ?
C1 C2 C3 C4 -110.1(3) . . . . ?
C8 C3 C4 C5 -1.3(6) . . . . ?
C2 C3 C4 C5 -178.2(3) . . . . ?
C8 C3 C4 C9 178.0(3) . . . . ?
C2 C3 C4 C9 1.1(5) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C9 C4 C5 C6 -178.7(4) . . . . ?
C4 C5 C6 C7 0.5(8) . . . . ?
C5 C6 C7 C8 -0.9(7) . . . . ?
C6 C7 C8 C3 0.2(6) . . . . ?
C6 C7 C8 C18 175.0(4) . . . . ?
C4 C3 C8 C7 0.9(5) . . . . ?
C2 C3 C8 C7 177.9(3) . . . . ?
C4 C3 C8 C18 -174.0(3) . . . . ?
C2 C3 C8 C18 3.0(4) . . . . ?
C5 C4 C9 C10 87.6(5) . . . . ?
C3 C4 C9 C10 -91.6(4) . . . . ?
C5 C4 C9 C14 -91.4(4) . . . . ?
C3 C4 C9 C14 89.4(4) . . . . ?
C14 C9 C10 C11 -0.6(5) . . . . ?
C4 C9 C10 C11 -179.6(3) . . . . ?
C14 C9 C10 C15 179.5(3) . . . . ?
C4 C9 C10 C15 0.5(5) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C15 C10 C11 C12 -179.9(3) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C10 C11 C12 C16 -179.1(3) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C16 C12 C13 C14 178.5(3) . . . . ?
C12 C13 C14 C9 0.8(5) . . . . ?
C12 C13 C14 C17 179.7(3) . . . . ?
C10 C9 C14 C13 0.1(4) . . . . ?
C4 C9 C14 C13 179.1(3) . . . . ?
C10 C9 C14 C17 -178.7(3) . . . . ?
C4 C9 C14 C17 0.3(4) . . . . ?
C7 C8 C18 C23 80.5(4) . . . . ?
C3 C8 C18 C23 -104.8(4) . . . . ?
C7 C8 C18 C19 -99.6(4) . . . . ?
C3 C8 C18 C19 75.1(4) . . . . ?
C23 C18 C19 C20 2.0(4) . . . . ?
C8 C18 C19 C20 -177.9(2) . . . . ?
C23 C18 C19 C24 -175.8(3) . . . . ?
C8 C18 C19 C24 4.3(4) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C24 C19 C20 C21 177.9(3) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C19 C20 C21 C25 179.8(3) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C25 C21 C22 C23 179.2(3) . . . . ?
C21 C22 C23 C18 1.7(4) . . . . ?
C21 C22 C23 C26 -177.1(3) . . . . ?
C19 C18 C23 C22 -2.9(4) . . . . ?
C8 C18 C23 C22 177.0(2) . . . . ?
C19 C18 C23 C26 176.0(3) . . . . ?
C8 C18 C23 C26 -4.1(4) . . . . ?
C32 N1 C28 C29 0.7(4) . . . . ?
Fe1 N1 C28 C29 179.3(2) . . . . ?
C32 N1 C28 C27 -177.9(3) . . . . ?
Fe1 N1 C28 C27 0.8(4) . . . . ?
N1 C28 C29 C30 0.3(4) . . . . ?
C27 C28 C29 C30 178.8(3) . . . . ?
C28 C29 C30 C31 -1.0(5) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C28 N1 C32 C31 -1.0(4) . . . . ?
Fe1 N1 C32 C31 -179.8(2) . . . . ?
C28 N1 C32 C33 178.6(2) . . . . ?
Fe1 N1 C32 C33 -0.1(3) . . . . ?
C30 C31 C32 N1 0.3(4) . . . . ?
C30 C31 C32 C33 -179.3(3) . . . . ?
C37 N2 C33 C34 0.1(4) . . . . ?
Fe1 N2 C33 C34 -171.8(2) . . . . ?
C37 N2 C33 C32 -179.3(2) . . . . ?
Fe1 N2 C33 C32 8.7(3) . . . . ?
N1 C32 C33 N2 -5.7(3) . . . . ?
C31 C32 C33 N2 173.9(3) . . . . ?
N1 C32 C33 C34 174.8(2) . . . . ?
C31 C32 C33 C34 -5.5(4) . . . . ?
N2 C33 C34 C35 -0.2(4) . . . . ?
C32 C33 C34 C35 179.2(2) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 C37 1.6(5) . . . . ?
C33 N2 C37 C36 0.8(4) . . . . ?
Fe1 N2 C37 C36 172.1(2) . . . . ?
C33 N2 C37 C38 -178.3(2) . . . . ?
Fe1 N2 C37 C38 -7.0(3) . . . . ?
C35 C36 C37 N2 -1.7(4) . . . . ?
C35 C36 C37 C38 177.3(3) . . . . ?
