#------------------------------------------------------------------------------
#$Date: 2016-02-10 07:08:47 +0200 (Wed, 10 Feb 2016) $
#$Revision: 176317 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/83/7038350.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_7038350
loop_
_publ_author_name
'Gehring, Henrike'
'Metzinger, Ramona'
'Braun, Beatrice'
'Herwig, Christian'
'Harder, Sjoerd'
'Ray, Kallol'
'Limberg, Christian'
_publ_section_title
;
 An iron(ii) hydride complex of a ligand with two adjacent β-diketiminate
 binding sites and its reactivity.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2989
_journal_page_last               2996
_journal_paper_doi               10.1039/c5dt04266f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C78 H104 Fe4 N10 O'
_chemical_formula_sum            'C78 H104 Fe4 N10 O'
_chemical_formula_weight         1421.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-08 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.459(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.552(3)
_cell_length_b                   14.7337(13)
_cell_length_c                   20.407(2)
_cell_measurement_reflns_used    2864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      3.25
_cell_volume                     7140.8(14)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1999)'
_computing_publication_material  'PLATON, 1990'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS2theta'
_diffrn_measurement_method       'rotation method'
_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  0.1580
_diffrn_reflns_av_sigmaI/netI    0.1344
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27553
_diffrn_reflns_theta_full        26.82
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.9050
_exptl_absorpt_correction_T_min  0.7970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Spek, 2003'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0517P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                4511
_reflns_number_total             7541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04266f2.cif
_cod_data_source_block           hg288O_complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        7140.8(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7038350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Fe1 Fe -0.06048(3) 0.45665(4) 0.25754(3) 0.01863(17) Uani 1 1 d .
Fe2 Fe -0.06927(3) 0.26811(5) 0.24219(3) 0.01794(16) Uani 1 1 d .
H1 H -0.092(2) 0.365(3) 0.195(2) 0.022 Uiso 1 1 d .
O1 O 0.0000 0.4773(4) 0.2500 0.0312(12) Uani 1 2 d S
N1 N -0.11989(17) 0.5461(3) 0.24290(19) 0.0200(8) Uani 1 1 d .
N2 N -0.05426(17) 0.4049(3) 0.3548(2) 0.0211(9) Uani 1 1 d .
N3 N 0.00108(16) 0.2901(3) 0.35260(19) 0.0180(8) Uani 1 1 d .
N4 N 0.05842(17) 0.1902(3) 0.33125(19) 0.0183(8) Uani 1 1 d .
N5 N 0.12285(17) 0.1726(3) 0.2552(2) 0.0211(9) Uani 1 1 d .
C1 C -0.0058(2) 0.3525(3) 0.3960(2) 0.0171(9) Uani 1 1 d .
C2 C -0.0878(2) 0.4279(3) 0.3823(2) 0.0206(10) Uani 1 1 d .
C3 C -0.1328(2) 0.4871(3) 0.3442(3) 0.0239(11) Uani 1 1 d .
H3 H -0.1580 0.4889 0.3630 0.029 Uiso 1 1 calc R
C4 C -0.1471(2) 0.5453(3) 0.2817(2) 0.0221(10) Uani 1 1 d .
C5 C -0.1287(2) 0.6241(3) 0.1955(2) 0.0230(11) Uani 1 1 d .
C6 C -0.1604(2) 0.6170(3) 0.1153(3) 0.0251(11) Uani 1 1 d .
C7 C -0.1885(2) 0.5291(4) 0.0757(3) 0.0284(12) Uani 1 1 d .
H7 H -0.1854 0.4857 0.1153 0.034 Uiso 1 1 calc R
C8 C -0.1591(3) 0.4866(4) 0.0375(3) 0.0393(14) Uani 1 1 d .
H8A H -0.1646 0.5249 -0.0051 0.059 Uiso 1 1 calc R
H8B H -0.1748 0.4262 0.0185 0.059 Uiso 1 1 calc R
H8C H -0.1187 0.4812 0.0743 0.059 Uiso 1 1 calc R
C9 C -0.2514(2) 0.5431(5) 0.0181(3) 0.0420(14) Uani 1 1 d .
H9A H -0.2703 0.5653 0.0447 0.063 Uiso 1 1 calc R
H9B H -0.2682 0.4853 -0.0068 0.063 Uiso 1 1 calc R
H9C H -0.2557 0.5876 -0.0202 0.063 Uiso 1 1 calc R
C10 C -0.1646(2) 0.6928(4) 0.0729(3) 0.0351(13) Uani 1 1 d .
H10 H -0.1847 0.6885 0.0190 0.042 Uiso 1 1 calc R
C11 C -0.1405(3) 0.7740(4) 0.1062(3) 0.0377(14) Uani 1 1 d .
H11 H -0.1457 0.8256 0.0755 0.045 Uiso 1 1 calc R
C12 C -0.1087(3) 0.7811(4) 0.1849(3) 0.0361(13) Uani 1 1 d .
H12 H -0.0907 0.8368 0.2078 0.043 Uiso 1 1 calc R
C13 C -0.1031(2) 0.7065(4) 0.2302(3) 0.0270(11) Uani 1 1 d .
C14 C -0.0657(2) 0.7149(3) 0.3167(2) 0.0279(12) Uani 1 1 d .
H14 H -0.0752 0.6637 0.3404 0.034 Uiso 1 1 calc R
C15 C -0.0040(2) 0.7065(5) 0.3408(3) 0.0402(15) Uani 1 1 d .
H15A H 0.0025 0.6478 0.3239 0.060 Uiso 1 1 calc R
H15B H 0.0192 0.7106 0.3963 0.060 Uiso 1 1 calc R
H15C H 0.0063 0.7555 0.3176 0.060 Uiso 1 1 calc R
C16 C -0.0765(3) 0.8037(4) 0.3460(3) 0.0358(13) Uani 1 1 d .
H16A H -0.0617 0.8546 0.3305 0.054 Uiso 1 1 calc R
H16B H -0.0577 0.8018 0.4016 0.054 Uiso 1 1 calc R
H16C H -0.1171 0.8117 0.3246 0.054 Uiso 1 1 calc R
C17 C -0.1948(2) 0.6099(4) 0.2610(3) 0.0281(11) Uani 1 1 d .
H17A H -0.1797 0.6704 0.2811 0.042 Uiso 1 1 calc R
H17B H -0.2173 0.5886 0.2829 0.042 Uiso 1 1 calc R
H17C H -0.2186 0.6131 0.2056 0.042 Uiso 1 1 calc R
C18 C -0.0798(2) 0.3863(3) 0.4554(2) 0.0253(11) Uani 1 1 d .
H18A H -0.0633 0.3257 0.4622 0.038 Uiso 1 1 calc R
H18B H -0.1164 0.3816 0.4524 0.038 Uiso 1 1 calc R
H18C H -0.0546 0.4248 0.4986 0.038 Uiso 1 1 calc R
C19 C 0.0353(2) 0.3649(3) 0.4721(2) 0.0219(10) Uani 1 1 d .
H19 H 0.0306 0.4097 0.5019 0.026 Uiso 1 1 calc R
C20 C 0.0827(2) 0.3112(4) 0.5036(2) 0.0248(11) Uani 1 1 d .
H20 H 0.1102 0.3173 0.5559 0.030 Uiso 1 1 calc R
C21 C 0.0905(2) 0.2485(3) 0.4592(2) 0.0236(11) Uani 1 1 d .
H21 H 0.1230 0.2108 0.4804 0.028 Uiso 1 1 calc R
C22 C 0.0490(2) 0.2422(3) 0.3820(2) 0.0208(10) Uani 1 1 d .
C23 C 0.0689(2) 0.1016(3) 0.3426(2) 0.0227(10) Uani 1 1 d .
C24 C 0.0994(2) 0.0548(3) 0.3167(2) 0.0241(11) Uani 1 1 d .
H24 H 0.1003 -0.0092 0.3226 0.029 Uiso 1 1 calc R
C25 C 0.1293(2) 0.0890(3) 0.2826(2) 0.0209(10) Uani 1 1 d .
C26 C 0.1544(2) 0.2012(3) 0.2199(2) 0.0210(10) Uani 1 1 d .
C27 C 0.1382(2) 0.1695(3) 0.1458(3) 0.0247(11) Uani 1 1 d .
C28 C 0.0931(2) 0.0971(4) 0.1047(3) 0.0295(12) Uani 1 1 d .
H28 H 0.0799 0.0766 0.1397 0.035 Uiso 1 1 calc R
C29 C 0.1177(3) 0.0138(4) 0.0853(3) 0.0368(14) Uani 1 1 d .
H29A H 0.0891 -0.0341 0.0636 0.055 Uiso 1 1 calc R
H29B H 0.1507 -0.0087 0.1317 0.055 Uiso 1 1 calc R
H29C H 0.1288 0.0314 0.0485 0.055 Uiso 1 1 calc R
C30 C 0.0426(2) 0.1335(4) 0.0329(3) 0.0302(11) Uani 1 1 d .
H30A H 0.0245 0.1815 0.0462 0.045 Uiso 1 1 calc R
H30B H 0.0157 0.0842 0.0068 0.045 Uiso 1 1 calc R
H30C H 0.0551 0.1582 -0.0008 0.045 Uiso 1 1 calc R
C31 C 0.1670(2) 0.2028(4) 0.1113(3) 0.0328(13) Uani 1 1 d .
H31 H 0.1570 0.1817 0.0620 0.039 Uiso 1 1 calc R
C32 C 0.2100(2) 0.2658(4) 0.1468(3) 0.0357(13) Uani 1 1 d .
H32 H 0.2284 0.2891 0.1216 0.043 Uiso 1 1 calc R
C33 C 0.2257(2) 0.2946(4) 0.2197(3) 0.0298(12) Uani 1 1 d .
H33 H 0.2551 0.3379 0.2440 0.036 Uiso 1 1 calc R
C34 C 0.1996(2) 0.2619(3) 0.2587(3) 0.0248(10) Uani 1 1 d .
C35 C 0.2205(2) 0.2902(4) 0.3404(3) 0.0307(12) Uani 1 1 d .
H35 H 0.1870 0.3096 0.3437 0.037 Uiso 1 1 calc R
C36 C 0.2485(2) 0.2114(4) 0.3961(3) 0.0349(13) Uani 1 1 d .
H36A H 0.2208 0.1633 0.3847 0.052 Uiso 1 1 calc R
H36B H 0.2630 0.2331 0.4482 0.052 Uiso 1 1 calc R
H36C H 0.2797 0.1876 0.3911 0.052 Uiso 1 1 calc R
C37 C 0.2618(3) 0.3695(4) 0.3671(3) 0.0425(14) Uani 1 1 d .
H37A H 0.2963 0.3509 0.3682 0.064 Uiso 1 1 calc R
H37B H 0.2708 0.3880 0.4182 0.064 Uiso 1 1 calc R
H37C H 0.2447 0.4207 0.3320 0.064 Uiso 1 1 calc R
C38 C 0.1707(2) 0.0232(3) 0.2813(3) 0.0287(12) Uani 1 1 d .
H38A H 0.1931 0.0543 0.2630 0.043 Uiso 1 1 calc R
H38B H 0.1503 -0.0274 0.2473 0.043 Uiso 1 1 calc R
H38C H 0.1958 0.0001 0.3328 0.043 Uiso 1 1 calc R
C39 C 0.0444(3) 0.0480(4) 0.3820(3) 0.0330(13) Uani 1 1 d .
H39A H 0.0573 0.0738 0.4325 0.050 Uiso 1 1 calc R
H39B H 0.0567 -0.0154 0.3873 0.050 Uiso 1 1 calc R
H39C H 0.0032 0.0506 0.3519 0.050 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'
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'
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
O1 Fe1 N1 127.3(2) . .
O1 Fe1 N2 121.73(13) . .
N1 Fe1 N2 92.88(15) . .
O1 Fe1 Fe2 101.09(17) . .
N1 Fe1 Fe2 128.34(12) . .
N2 Fe1 Fe2 72.45(11) . .
O1 Fe1 H1 101.8(15) . .
N1 Fe1 H1 109.6(16) . .
N2 Fe1 H1 100.8(14) . .
Fe2 Fe1 H1 34.0(15) . .
N4 Fe2 N5 90.43(15) 2 2
N4 Fe2 N3 118.26(15) 2 .
N5 Fe2 N3 110.96(14) 2 .
N4 Fe2 Fe1 127.58(11) 2 .
N5 Fe2 Fe1 134.40(12) 2 .
N3 Fe2 Fe1 75.44(11) . .
N4 Fe2 H1 102.1(15) 2 .
N5 Fe2 H1 122.9(16) 2 .
N3 Fe2 H1 110.9(16) . .
Fe1 Fe2 H1 36.3(16) . .
Fe1 O1 Fe1 160.3(3) 2 .
C4 N1 C5 116.7(4) . .
C4 N1 Fe1 124.5(3) . .
C5 N1 Fe1 118.2(3) . .
C2 N2 C1 122.6(4) . .
C2 N2 Fe1 124.8(3) . .
C1 N2 Fe1 111.9(3) . .
C22 N3 C1 119.9(4) . .
C22 N3 Fe2 123.8(3) . .
C1 N3 Fe2 116.2(3) . .
C23 N4 C22 120.6(4) . .
C23 N4 Fe2 125.7(3) . 2
C22 N4 Fe2 112.6(3) . 2
C25 N5 C26 119.6(4) . .
C25 N5 Fe2 124.7(3) . 2
C26 N5 Fe2 115.7(3) . 2
N3 C1 C19 120.9(4) . .
N3 C1 N2 113.0(4) . .
C19 C1 N2 125.9(4) . .
N2 C2 C3 122.2(4) . .
N2 C2 C18 121.2(4) . .
C3 C2 C18 116.6(4) . .
C2 C3 C4 130.3(4) . .
C2 C3 H3 114.8 . .
C4 C3 H3 114.8 . .
N1 C4 C3 123.7(4) . .
N1 C4 C17 120.1(4) . .
C3 C4 C17 116.2(4) . .
C13 C5 C6 120.4(4) . .
C13 C5 N1 118.8(4) . .
C6 C5 N1 120.8(4) . .
C10 C6 C5 118.1(5) . .
C10 C6 C7 119.9(4) . .
C5 C6 C7 121.9(4) . .
C8 C7 C6 111.5(4) . .
C8 C7 C9 110.6(4) . .
C6 C7 C9 111.4(5) . .
C8 C7 H7 107.7 . .
C6 C7 H7 107.7 . .
C9 C7 H7 107.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C6 121.9(4) . .
C11 C10 H10 119.0 . .
C6 C10 H10 119.0 . .
C10 C11 C12 120.3(5) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C13 120.0(5) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C5 119.3(4) . .
C12 C13 C14 118.9(5) . .
C5 C13 C14 121.7(4) . .
C15 C14 C16 110.6(5) . .
C15 C14 C13 110.8(4) . .
C16 C14 C13 111.6(4) . .
C15 C14 H14 107.9 . .
C16 C14 H14 107.9 . .
C13 C14 H14 107.9 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C4 C17 H17A 109.5 . .
C4 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C4 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C2 C18 H18A 109.5 . .
C2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C1 119.1(4) . .
C20 C19 H19 120.4 . .
C1 C19 H19 120.4 . .
C19 C20 C21 120.3(4) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C20 C21 C22 118.0(4) . .
C20 C21 H21 121.0 . .
C22 C21 H21 121.0 . .
N3 C22 C21 121.5(4) . .
N3 C22 N4 117.6(4) . .
C21 C22 N4 120.7(4) . .
N4 C23 C24 122.9(4) . .
N4 C23 C39 119.3(4) . .
C24 C23 C39 117.7(4) . .
C23 C24 C25 129.0(5) . .
C23 C24 H24 115.5 . .
C25 C24 H24 115.5 . .
N5 C25 C24 123.3(4) . .
N5 C25 C38 122.1(4) . .
C24 C25 C38 114.6(4) . .
C34 C26 C27 121.2(4) . .
C34 C26 N5 119.3(4) . .
C27 C26 N5 119.4(4) . .
C31 C27 C26 118.1(5) . .
C31 C27 C28 118.8(4) . .
C26 C27 C28 122.9(4) . .
C30 C28 C27 112.1(4) . .
C30 C28 C29 109.8(4) . .
C27 C28 C29 110.8(4) . .
C30 C28 H28 108.0 . .
C27 C28 H28 108.0 . .
C29 C28 H28 108.0 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C27 121.8(5) . .
C32 C31 H31 119.1 . .
C27 C31 H31 119.1 . .
C31 C32 C33 119.0(4) . .
C31 C32 H32 120.5 . .
C33 C32 H32 120.5 . .
C32 C33 C34 122.1(5) . .
C32 C33 H33 118.9 . .
C34 C33 H33 118.9 . .
C33 C34 C26 117.6(4) . .
C33 C34 C35 120.7(5) . .
C26 C34 C35 121.7(4) . .
C34 C35 C37 113.6(4) . .
C34 C35 C36 112.0(4) . .
C37 C35 C36 108.1(5) . .
C34 C35 H35 107.6 . .
C37 C35 H35 107.6 . .
C36 C35 H35 107.6 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C25 C38 H38A 109.5 . .
C25 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C25 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C23 C39 H39A 109.5 . .
C23 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C23 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.7756(12) .
Fe1 N1 2.003(4) .
Fe1 N2 2.051(3) .
Fe1 Fe2 2.7921(10) .
Fe1 H1 1.75(5) .
Fe2 N4 2.027(3) 2
Fe2 N5 2.060(4) 2
Fe2 N3 2.124(4) .
Fe2 H1 1.66(5) .
O1 Fe1 1.7755(12) 2
N1 C4 1.338(6) .
N1 C5 1.441(6) .
N2 C2 1.346(6) .
N2 C1 1.395(6) .
N3 C22 1.342(6) .
N3 C1 1.354(5) .
N4 C23 1.331(6) .
N4 C22 1.413(5) .
N4 Fe2 2.027(4) 2
N5 C25 1.326(6) .
N5 C26 1.446(6) .
N5 Fe2 2.060(4) 2
C1 C19 1.395(6) .
C2 C3 1.386(7) .
C2 C18 1.521(6) .
C3 C4 1.416(6) .
C3 H3 0.9500 .
C4 C17 1.501(7) .
C5 C13 1.401(7) .
C5 C6 1.417(6) .
C6 C10 1.381(7) .
C6 C7 1.515(7) .
C7 C8 1.515(7) .
C7 C9 1.537(7) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.370(8) .
C10 H10 0.9500 .
C11 C12 1.389(7) .
C11 H11 0.9500 .
C12 C13 1.395(7) .
C12 H12 0.9500 .
C13 C14 1.533(6) .
C14 C15 1.518(8) .
C14 C16 1.529(7) .
C14 H14 1.0000 .
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 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.376(7) .
C19 H19 0.9500 .
C20 C21 1.385(6) .
C20 H20 0.9500 .
C21 C22 1.405(6) .
C21 H21 0.9500 .
C23 C24 1.381(7) .
C23 C39 1.511(6) .
C24 C25 1.415(6) .
C24 H24 0.9500 .
C25 C38 1.507(7) .
C26 C34 1.407(7) .
C26 C27 1.420(6) .
C27 C31 1.391(7) .
C27 C28 1.527(7) .
C28 C30 1.518(7) .
C28 C29 1.546(7) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.385(8) .
C31 H31 0.9500 .
C32 C33 1.389(7) .
C32 H32 0.9500 .
C33 C34 1.399(7) .
C33 H33 0.9500 .
C34 C35 1.521(7) .
C35 C37 1.526(8) .
C35 C36 1.532(8) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
