#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:24:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180181 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/77/7107789.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_7107789
loop_
_publ_author_name
'Kenji Matsumoto'
'Hiromichi Egami'
'Takuya Oguma'
'Tsutomu Katsuki'
_publ_section_title
;
 What factors influence the catalytic activity of iron-salan complexes for
 aerobic oxidative coupling of 2-naphthols?
;
_journal_name_full               Chem.Commun.
_journal_page_first              5823
_journal_paper_doi               10.1039/c2cc18090a
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C136 H92 Fe2 N4 O5'
_chemical_formula_sum            'C136 H92 Fe2 N4 O5'
_chemical_formula_weight         1973.84
_chemical_name_systematic
;

?

;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3252(10)
_cell_length_b                   18.3252(10)
_cell_length_c                   37.083(4)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.20
_cell_volume                     12453.0(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            71059
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.9454
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         14313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0802
_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)+(0.1565P)²+13.6384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2530
_reflns_number_gt                12067
_reflns_number_total             14313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc18090a.txt
_cod_data_source_block           salenFe_O_Fesalen_KM137
_cod_original_cell_volume        12452.8(17)
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_database_code               7107789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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 0.34964(3) 0.46376(3) 0.022513(14) 0.01776(15) Uani 1 1 d .
N1 N 0.3797(2) 0.5128(2) 0.07364(9) 0.0237(7) Uani 1 1 d .
N2 N 0.3498(2) 0.37676(18) 0.05939(8) 0.0196(7) Uani 1 1 d .
O1 O 0.33783(18) 0.56214(16) 0.00587(8) 0.0242(6) Uani 1 1 d .
O2 O 0.25889(16) 0.42593(17) 0.00516(7) 0.0217(6) Uani 1 1 d .
O3 O 0.43019(16) 0.43019(16) 0.0000 0.0200(8) Uani 1 2 d S
C1 C 0.3832(3) 0.4614(3) 0.10457(11) 0.0260(9) Uani 1 1 d .
H1 H 0.3320 0.4541 0.1132 0.031 Uiso 1 1 calc R
C2 C 0.4272(3) 0.4864(3) 0.13670(12) 0.0350(11) Uani 1 1 d .
C3 C 0.5015(4) 0.4881(4) 0.13648(17) 0.0525(16) Uani 1 1 d .
H3 H 0.5273 0.4731 0.1155 0.063 Uiso 1 1 calc R
C4 C 0.5398(4) 0.5118(4) 0.16670(19) 0.0636(19) Uani 1 1 d .
H4 H 0.5916 0.5130 0.1660 0.076 Uiso 1 1 calc R
C5 C 0.5043(5) 0.5332(4) 0.19736(15) 0.0604(19) Uani 1 1 d .
H5 H 0.5308 0.5487 0.2180 0.073 Uiso 1 1 calc R
C6 C 0.4283(5) 0.5319(5) 0.19771(15) 0.069(2) Uani 1 1 d .
H6 H 0.4025 0.5472 0.2186 0.083 Uiso 1 1 calc R
C7 C 0.3906(4) 0.5084(4) 0.16768(13) 0.0493(15) Uani 1 1 d .
H7 H 0.3388 0.5073 0.1682 0.059 Uiso 1 1 calc R
C8 C 0.3950(3) 0.5800(3) 0.07864(12) 0.0320(10) Uani 1 1 d .
H8 H 0.4090 0.5940 0.1023 0.038 Uiso 1 1 calc R
C9 C 0.3931(3) 0.6375(3) 0.05134(12) 0.0322(10) Uani 1 1 d .
C10 C 0.3652(3) 0.6255(2) 0.01552(11) 0.0253(9) Uani 1 1 d .
C11 C 0.3661(3) 0.6844(2) -0.00847(13) 0.0289(10) Uani 1 1 d .
C12 C 0.3943(3) 0.7536(3) 0.00110(14) 0.0314(10) Uani 1 1 d .
C13 C 0.3956(3) 0.8138(3) -0.02271(16) 0.0406(12) Uani 1 1 d .
H13 H 0.3776 0.8080 -0.0466 0.049 Uiso 1 1 calc R
C14 C 0.4218(4) 0.8796(3) -0.01224(17) 0.0503(16) Uani 1 1 d .
H14 H 0.4228 0.9189 -0.0290 0.060 Uiso 1 1 calc R
C15 C 0.4475(5) 0.8905(3) 0.0227(2) 0.072(2) Uani 1 1 d .
H15 H 0.4651 0.9371 0.0298 0.086 Uiso 1 1 calc R
C16 C 0.4474(5) 0.8349(3) 0.0465(2) 0.069(2) Uani 1 1 d .
H16 H 0.4666 0.8427 0.0700 0.083 Uiso 1 1 calc R
C17 C 0.4191(4) 0.7646(3) 0.03745(16) 0.0501(16) Uani 1 1 d .
C18 C 0.4174(4) 0.7054(3) 0.06097(14) 0.0459(14) Uani 1 1 d .
H18 H 0.4340 0.7125 0.0850 0.055 Uiso 1 1 calc R
C19 C 0.3368(3) 0.6741(3) -0.04589(15) 0.0422(14) Uani 1 1 d .
C20 C 0.3830(5) 0.6546(3) -0.07398(15) 0.065(2) Uani 1 1 d .
C21 C 0.3573(8) 0.6479(4) -0.1093(2) 0.089(4) Uani 1 1 d .
H21 H 0.3905 0.6351 -0.1279 0.107 Uiso 1 1 calc R
C22 C 0.2918(6) 0.6582(4) -0.1171(3) 0.076(2) Uani 1 1 d .
H22 H 0.2774 0.6516 -0.1415 0.091 Uiso 1 1 calc R
C23 C 0.2384(5) 0.6788(4) -0.0923(3) 0.088(4) Uani 1 1 d .
C24 C 0.1669(6) 0.6899(5) -0.0995(3) 0.083(3) Uani 1 1 d .
H24 H 0.1482 0.6817 -0.1231 0.099 Uiso 1 1 calc R
C25 C 0.1235(4) 0.7123(3) -0.0735(2) 0.0551(18) Uani 1 1 d .
H25 H 0.0742 0.7203 -0.0805 0.066 Uiso 1 1 calc R
C26 C 0.1380(7) 0.7259(5) -0.0378(3) 0.107(4) Uani 1 1 d .
H26 H 0.1018 0.7424 -0.0213 0.128 Uiso 1 1 calc R
C27 C 0.2169(4) 0.7125(4) -0.0267(3) 0.087(3) Uani 1 1 d .
H27 H 0.2329 0.7202 -0.0027 0.105 Uiso 1 1 calc R
C28 C 0.2630(4) 0.6893(3) -0.0528(2) 0.066(2) Uani 1 1 d .
C29 C 0.4614(5) 0.6403(3) -0.0694(2) 0.066(2) Uani 1 1 d .
C30 C 0.4852(5) 0.5849(3) -0.04733(18) 0.063(2) Uani 1 1 d .
H30 H 0.4506 0.5585 -0.0334 0.076 Uiso 1 1 calc R
C31 C 0.5583(6) 0.5670(4) -0.0449(3) 0.092(3) Uani 1 1 d .
H31 H 0.5740 0.5301 -0.0287 0.111 Uiso 1 1 calc R
C32 C 0.6095(8) 0.6041(7) -0.0669(4) 0.148(7) Uani 1 1 d .
H32 H 0.6588 0.5880 -0.0674 0.177 Uiso 1 1 calc R
C33 C 0.5897(8) 0.6606(8) -0.0865(5) 0.150(7) Uani 1 1 d .
H33 H 0.6254 0.6897 -0.0983 0.179 Uiso 1 1 calc R
C34 C 0.5151(8) 0.6773(5) -0.0897(3) 0.115(5) Uani 1 1 d .
H34 H 0.5004 0.7145 -0.1060 0.137 Uiso 1 1 calc R
C35 C 0.4078(2) 0.3878(2) 0.08696(10) 0.0234(9) Uani 1 1 d .
H35 H 0.4544 0.3975 0.0738 0.028 Uiso 1 1 calc R
C36 C 0.4215(2) 0.3253(2) 0.11214(11) 0.0236(9) Uani 1 1 d .
C37 C 0.4743(2) 0.2740(3) 0.10295(12) 0.0261(9) Uani 1 1 d .
H37 H 0.5002 0.2788 0.0809 0.031 Uiso 1 1 calc R
C38 C 0.4894(3) 0.2157(3) 0.12583(14) 0.0327(10) Uani 1 1 d .
H38 H 0.5260 0.1814 0.1195 0.039 Uiso 1 1 calc R
C39 C 0.4514(3) 0.2075(3) 0.15776(14) 0.0358(11) Uani 1 1 d .
H39 H 0.4619 0.1677 0.1733 0.043 Uiso 1 1 calc R
C40 C 0.3983(3) 0.2573(3) 0.16687(12) 0.0329(11) Uani 1 1 d .
H40 H 0.3721 0.2518 0.1888 0.039 Uiso 1 1 calc R
C41 C 0.3828(3) 0.3160(3) 0.14388(12) 0.0297(10) Uani 1 1 d .
H41 H 0.3454 0.3496 0.1501 0.036 Uiso 1 1 calc R
C42 C 0.3093(2) 0.3203(2) 0.05894(11) 0.0203(8) Uani 1 1 d .
H42 H 0.3227 0.2805 0.0739 0.024 Uiso 1 1 calc R
C43 C 0.2446(2) 0.3125(2) 0.03736(10) 0.0207(8) Uani 1 1 d .
C44 C 0.2185(2) 0.3684(2) 0.01285(10) 0.0164(7) Uani 1 1 d .
C45 C 0.1484(2) 0.3612(2) -0.00198(10) 0.0203(8) Uani 1 1 d .
C46 C 0.1054(2) 0.2983(2) 0.00565(10) 0.0213(8) Uani 1 1 d .
C47 C 0.0322(2) 0.2897(3) -0.00692(12) 0.0271(9) Uani 1 1 d .
H47 H 0.0106 0.3273 -0.0210 0.033 Uiso 1 1 calc R
C48 C -0.0076(3) 0.2284(3) 0.00082(13) 0.0302(10) Uani 1 1 d .
H48 H -0.0562 0.2246 -0.0079 0.036 Uiso 1 1 calc R
C49 C 0.0221(3) 0.1706(3) 0.02152(13) 0.0324(10) Uani 1 1 d .
H49 H -0.0056 0.1278 0.0262 0.039 Uiso 1 1 calc R
C50 C 0.0914(3) 0.1779(3) 0.03468(12) 0.0275(9) Uani 1 1 d .
H50 H 0.1115 0.1396 0.0489 0.033 Uiso 1 1 calc R
C51 C 0.1340(2) 0.2408(2) 0.02773(11) 0.0229(8) Uani 1 1 d .
C52 C 0.2023(2) 0.2508(2) 0.04301(11) 0.0222(8) Uani 1 1 d .
H52 H 0.2211 0.2134 0.0581 0.027 Uiso 1 1 calc R
C53 C 0.1162(2) 0.4230(2) -0.02292(11) 0.0208(8) Uani 1 1 d .
C54 C 0.1046(2) 0.4900(2) -0.00608(11) 0.0226(8) Uani 1 1 d .
C55 C 0.0697(2) 0.5467(2) -0.02585(12) 0.0266(9) Uani 1 1 d .
H55 H 0.0644 0.5932 -0.0149 0.032 Uiso 1 1 calc R
C56 C 0.0439(2) 0.5369(2) -0.05972(12) 0.0261(9) Uani 1 1 d .
H56 H 0.0192 0.5756 -0.0716 0.031 Uiso 1 1 calc R
C57 C 0.0536(2) 0.4689(3) -0.07754(11) 0.0253(9) Uani 1 1 d .
C58 C 0.0246(3) 0.4551(3) -0.11262(12) 0.0313(10) Uani 1 1 d .
H58 H -0.0058 0.4903 -0.1239 0.038 Uiso 1 1 calc R
C59 C 0.0405(3) 0.3915(3) -0.12985(13) 0.0378(11) Uani 1 1 d .
H59 H 0.0215 0.3829 -0.1533 0.045 Uiso 1 1 calc R
C60 C 0.0850(3) 0.3379(3) -0.11323(13) 0.0376(12) Uani 1 1 d .
H60 H 0.0976 0.2947 -0.1260 0.045 Uiso 1 1 calc R
C61 C 0.1096(3) 0.3481(3) -0.07922(12) 0.0314(10) Uani 1 1 d .
H61 H 0.1383 0.3111 -0.0682 0.038 Uiso 1 1 calc R
C62 C 0.0937(2) 0.4129(2) -0.05947(11) 0.0233(8) Uani 1 1 d .
C63 C 0.1267(2) 0.5034(2) 0.03155(12) 0.0240(9) Uani 1 1 d .
C64 C 0.1725(3) 0.5630(3) 0.03928(13) 0.0292(10) Uani 1 1 d .
H64 H 0.1883 0.5941 0.0203 0.035 Uiso 1 1 calc R
C65 C 0.1950(3) 0.5767(3) 0.07452(15) 0.0407(12) Uani 1 1 d .
H65 H 0.2262 0.6168 0.0795 0.049 Uiso 1 1 calc R
C66 C 0.1718(3) 0.5318(4) 0.10219(14) 0.0439(13) Uani 1 1 d .
H66 H 0.1879 0.5405 0.1262 0.053 Uiso 1 1 calc R
C67 C 0.1247(3) 0.4735(3) 0.09489(13) 0.0377(12) Uani 1 1 d .
H67 H 0.1077 0.4433 0.1140 0.045 Uiso 1 1 calc R
C68 C 0.1030(3) 0.4601(3) 0.05977(12) 0.0295(9) Uani 1 1 d .
H68 H 0.0711 0.4204 0.0549 0.035 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'
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_3
O3 Fe1 O2 115.60(14) .
O3 Fe1 O1 105.31(14) .
O2 Fe1 O1 97.72(13) .
O3 Fe1 N2 92.38(12) .
O2 Fe1 N2 86.85(13) .
O1 Fe1 N2 157.39(13) .
O3 Fe1 N1 109.77(13) .
O2 Fe1 N1 131.65(13) .
O1 Fe1 N1 85.44(13) .
N2 Fe1 N1 75.22(14) .
C8 N1 C1 119.3(4) .
C8 N1 Fe1 125.6(3) .
C1 N1 Fe1 115.0(3) .
C42 N2 C35 122.4(3) .
C42 N2 Fe1 127.4(3) .
C35 N2 Fe1 110.1(3) .
C10 O1 Fe1 134.4(3) .
C44 O2 Fe1 134.8(3) .
Fe1 O3 Fe1 140.6(2) 7
N1 C1 C2 116.1(4) .
N1 C1 C35 103.7(3) .
C2 C1 C35 115.9(4) .
N1 C1 H1 106.8 .
C2 C1 H1 106.8 .
C35 C1 H1 106.8 .
C3 C2 C7 118.7(5) .
C3 C2 C1 122.4(5) .
C7 C2 C1 118.9(5) .
C2 C3 C4 120.5(6) .
C2 C3 H3 119.8 .
C4 C3 H3 119.8 .
C5 C4 C3 121.2(7) .
C5 C4 H4 119.4 .
C3 C4 H4 119.4 .
C4 C5 C6 118.6(6) .
C4 C5 H5 120.7 .
C6 C5 H5 120.7 .
C7 C6 C5 119.9(7) .
C7 C6 H6 120.0 .
C5 C6 H6 120.0 .
C6 C7 C2 121.1(7) .
C6 C7 H7 119.5 .
C2 C7 H7 119.5 .
N1 C8 C9 126.1(4) .
N1 C8 H8 117.0 .
C9 C8 H8 117.0 .
C18 C9 C10 119.6(5) .
C18 C9 C8 117.8(4) .
C10 C9 C8 122.5(4) .
O1 C10 C11 120.9(4) .
O1 C10 C9 121.4(4) .
C11 C10 C9 117.7(4) .
C10 C11 C12 122.5(4) .
C10 C11 C19 119.1(4) .
C12 C11 C19 118.4(4) .
C13 C12 C11 123.3(4) .
C13 C12 C17 118.1(5) .
C11 C12 C17 118.5(4) .
C14 C13 C12 121.4(5) .
C14 C13 H13 119.3 .
C12 C13 H13 119.3 .
C13 C14 C15 120.9(6) .
C13 C14 H14 119.6 .
C15 C14 H14 119.6 .
C16 C15 C14 120.1(6) .
C16 C15 H15 120.0 .
C14 C15 H15 120.0 .
C15 C16 C17 121.9(6) .
C15 C16 H16 119.1 .
C17 C16 H16 119.1 .
C18 C17 C16 124.3(5) .
C18 C17 C12 118.1(5) .
C16 C17 C12 117.5(5) .
C9 C18 C17 123.5(5) .
C9 C18 H18 118.2 .
C17 C18 H18 118.2 .
C20 C19 C28 120.1(7) .
C20 C19 C11 120.6(6) .
C28 C19 C11 119.2(7) .
C19 C20 C21 121.4(10) .
C19 C20 C29 123.7(6) .
C21 C20 C29 114.9(9) .
C22 C21 C20 121.8(12) .
C22 C21 H21 119.1 .
C20 C21 H21 119.1 .
C21 C22 C23 124.3(10) .
C21 C22 H22 117.9 .
C23 C22 H22 117.9 .
C24 C23 C22 126.2(11) .
C24 C23 C28 116.9(12) .
C22 C23 C28 117.0(7) .
C25 C24 C23 119.1(10) .
C25 C24 H24 120.4 .
C23 C24 H24 120.4 .
C24 C25 C26 130.3(9) .
C24 C25 H25 114.8 .
C26 C25 H25 114.8 .
C25 C26 C27 114.5(11) .
C25 C26 H26 122.8 .
C27 C26 H26 122.8 .
C28 C27 C26 116.9(10) .
C28 C27 H27 121.5 .
C26 C27 H27 121.5 .
C27 C28 C19 122.4(7) .
C27 C28 C23 122.2(8) .
C19 C28 C23 115.4(9) .
C30 C29 C34 116.9(9) .
C30 C29 C20 120.6(7) .
C34 C29 C20 122.3(8) .
C29 C30 C31 121.4(7) .
C29 C30 H30 119.3 .
C31 C30 H30 119.3 .
C30 C31 C32 119.5(10) .
C30 C31 H31 120.3 .
C32 C31 H31 120.3 .
C33 C32 C31 120.9(13) .
C33 C32 H32 119.6 .
C31 C32 H32 119.6 .
C32 C33 C34 119.0(11) .
C32 C33 H33 120.5 .
C34 C33 H33 120.5 .
C33 C34 C29 121.8(9) .
C33 C34 H34 119.1 .
C29 C34 H34 119.1 .
N2 C35 C36 116.3(4) .
N2 C35 C1 101.5(3) .
C36 C35 C1 116.5(3) .
N2 C35 H35 107.3 .
C36 C35 H35 107.3 .
C1 C35 H35 107.3 .
C41 C36 C37 118.7(4) .
C41 C36 C35 122.5(4) .
C37 C36 C35 118.7(4) .
C36 C37 C38 120.5(4) .
C36 C37 H37 119.8 .
C38 C37 H37 119.8 .
C39 C38 C37 120.4(5) .
C39 C38 H38 119.8 .
C37 C38 H38 119.8 .
C40 C39 C38 119.6(5) .
C40 C39 H39 120.2 .
C38 C39 H39 120.2 .
C39 C40 C41 120.2(5) .
C39 C40 H40 119.9 .
C41 C40 H40 119.9 .
C36 C41 C40 120.5(5) .
C36 C41 H41 119.7 .
C40 C41 H41 119.7 .
N2 C42 C43 124.7(4) .
N2 C42 H42 117.6 .
C43 C42 H42 117.6 .
C52 C43 C42 117.3(4) .
C52 C43 C44 119.1(4) .
C42 C43 C44 123.4(4) .
O2 C44 C45 120.2(3) .
O2 C44 C43 121.0(4) .
C45 C44 C43 118.7(4) .
C44 C45 C46 120.3(4) .
C44 C45 C53 119.6(4) .
C46 C45 C53 119.8(4) .
C45 C46 C47 122.9(4) .
C45 C46 C51 120.4(4) .
C47 C46 C51 116.6(4) .
C48 C47 C46 121.5(4) .
C48 C47 H47 119.3 .
C46 C47 H47 119.3 .
C47 C48 C49 121.6(4) .
C47 C48 H48 119.2 .
C49 C48 H48 119.2 .
C50 C49 C48 118.5(4) .
C50 C49 H49 120.7 .
C48 C49 H49 120.7 .
C49 C50 C51 121.7(4) .
C49 C50 H50 119.1 .
C51 C50 H50 119.1 .
C52 C51 C50 122.0(4) .
C52 C51 C46 117.8(4) .
C50 C51 C46 120.1(4) .
C51 C52 C43 123.4(4) .
C51 C52 H52 118.3 .
C43 C52 H52 118.3 .
C54 C53 C62 119.7(4) .
C54 C53 C45 119.6(4) .
C62 C53 C45 120.6(4) .
C53 C54 C55 118.7(4) .
C53 C54 C63 122.0(4) .
C55 C54 C63 119.3(4) .
C56 C55 C54 122.5(4) .
C56 C55 H55 118.8 .
C54 C55 H55 118.8 .
C55 C56 C57 120.3(4) .
C55 C56 H56 119.9 .
C57 C56 H56 119.9 .
C56 C57 C58 122.2(4) .
C56 C57 C62 118.4(4) .
C58 C57 C62 119.4(4) .
C59 C58 C57 120.0(4) .
C59 C58 H58 120.0 .
C57 C58 H58 120.0 .
C58 C59 C60 120.8(4) .
C58 C59 H59 119.6 .
C60 C59 H59 119.6 .
C61 C60 C59 120.1(5) .
C61 C60 H60 120.0 .
C59 C60 H60 120.0 .
C60 C61 C62 121.8(5) .
C60 C61 H61 119.1 .
C62 C61 H61 119.1 .
C61 C62 C53 122.4(4) .
C61 C62 C57 117.6(4) .
C53 C62 C57 120.0(4) .
C68 C63 C64 118.6(4) .
C68 C63 C54 122.2(4) .
C64 C63 C54 119.1(4) .
C65 C64 C63 120.5(5) .
C65 C64 H64 119.7 .
C63 C64 H64 119.7 .
C66 C65 C64 119.9(5) .
C66 C65 H65 120.1 .
C64 C65 H65 120.1 .
C65 C66 C67 120.0(5) .
C65 C66 H66 120.0 .
C67 C66 H66 120.0 .
C68 C67 C66 119.7(5) .
C68 C67 H67 120.2 .
C66 C67 H67 120.2 .
C63 C68 C67 121.3(5) .
C63 C68 H68 119.4 .
C67 C68 H68 119.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O3 1.8038(15) .
Fe1 O2 1.913(3) .
Fe1 O1 1.918(3) .
Fe1 N2 2.100(3) .
Fe1 N1 2.169(3) .
N1 C8 1.278(6) .
N1 C1 1.486(6) .
N2 C42 1.273(5) .
N2 C35 1.489(5) .
O1 C10 1.314(5) .
O2 C44 1.319(5) .
O3 Fe1 1.8038(15) 7
C1 C2 1.509(6) .
C1 C35 1.563(6) .
C1 H1 1.0000 .
C2 C3 1.362(8) .
C2 C7 1.390(8) .
C3 C4 1.392(8) .
C3 H3 0.9500 .
C4 C5 1.368(11) .
C4 H4 0.9500 .
C5 C6 1.391(11) .
C5 H5 0.9500 .
C6 C7 1.380(8) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.460(7) .
C8 H8 0.9500 .
C9 C18 1.369(7) .
C9 C10 1.440(6) .
C10 C11 1.399(6) .
C11 C12 1.414(6) .
C11 C19 1.500(7) .
C12 C13 1.414(7) .
C12 C17 1.437(7) .
C13 C14 1.356(7) .
C13 H13 0.9500 .
C14 C15 1.392(9) .
C14 H14 0.9500 .
C15 C16 1.348(10) .
C15 H15 0.9500 .
C16 C17 1.427(8) .
C16 H16 0.9500 .
C17 C18 1.393(8) .
C18 H18 0.9500 .
C19 C20 1.389(11) .
C19 C28 1.404(9) .
C20 C21 1.398(9) .
C20 C29 1.471(12) .
C21 C22 1.248(15) .
C21 H21 0.9500 .
C22 C23 1.395(14) .
C22 H22 0.9500 .
C23 C24 1.353(12) .
C23 C28 1.547(13) .
C24 C25 1.317(13) .
C24 H24 0.9500 .
C25 C26 1.373(14) .
C25 H25 0.9500 .
C26 C27 1.523(15) .
C26 H26 0.9500 .
C27 C28 1.352(14) .
C27 H27 0.9500 .
C29 C30 1.375(10) .
C29 C34 1.412(12) .
C30 C31 1.382(13) .
C30 H30 0.9500 .
C31 C32 1.416(12) .
C31 H31 0.9500 .
C32 C33 1.318(16) .
C32 H32 0.9500 .
C33 C34 1.407(18) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.499(6) .
C35 H35 1.0000 .
C36 C41 1.386(6) .
C36 C37 1.391(6) .
C37 C38 1.392(7) .
C37 H37 0.9500 .
C38 C39 1.381(7) .
C38 H38 0.9500 .
C39 C40 1.375(7) .
C39 H39 0.9500 .
C40 C41 1.402(7) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C43 1.437(6) .
C42 H42 0.9500 .
C43 C52 1.387(6) .
C43 C44 1.450(6) .
C44 C45 1.403(6) .
C45 C46 1.425(6) .
C45 C53 1.494(6) .
C46 C47 1.430(6) .
C46 C51 1.433(6) .
C47 C48 1.368(6) .
C47 H47 0.9500 .
C48 C49 1.416(7) .
C48 H48 0.9500 .
C49 C50 1.368(7) .
C49 H49 0.9500 .
C50 C51 1.417(6) .
C50 H50 0.9500 .
C51 C52 1.386(6) .
C52 H52 0.9500 .
C53 C54 1.394(6) .
C53 C62 1.429(6) .
C54 C55 1.424(6) .
C54 C63 1.474(6) .
C55 C56 1.354(6) .
C55 H55 0.9500 .
C56 C57 1.420(7) .
C56 H56 0.9500 .
C57 C58 1.428(6) .
C57 C62 1.430(6) .
C58 C59 1.361(8) .
C58 H58 0.9500 .
C59 C60 1.418(8) .
C59 H59 0.9500 .
C60 C61 1.352(7) .
C60 H60 0.9500 .
C61 C62 1.425(7) .
C61 H61 0.9500 .
C63 C68 1.384(6) .
C63 C64 1.406(7) .
C64 C65 1.393(7) .
C64 H64 0.9500 .
C65 C66 1.382(9) .
C65 H65 0.9500 .
C66 C67 1.400(9) .
C66 H66 0.9500 .
C67 C68 1.384(7) .
C67 H67 0.9500 .
C68 H68 0.9500 .
