#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:59:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179357 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/54/4325466.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_4325466
loop_
_publ_author_name
'Lihong Li'
'Jan M. Becker'
'Laura E. N. Allan'
'Guy J. Clarkson'
'Scott S. Turner'
'Peter Scott'
_publ_section_title
;
 Structural and Electronic Modulation of Magnetic Properties in a Family
 of Chiral Iron Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5925
_journal_page_last               5935
_journal_paper_doi               10.1021/ic102291r
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C48 H52 Fe N4 O6'
_chemical_formula_weight         836.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                102.135(2)
_cell_angle_beta                 106.334(2)
_cell_angle_gamma                97.4319(19)
_cell_formula_units_Z            1
_cell_length_a                   8.7967(2)
_cell_length_b                   8.9245(2)
_cell_length_c                   14.7428(4)
_cell_measurement_reflns_used    16258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.65
_cell_measurement_theta_min      3.06
_cell_volume                     1063.73(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25187
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         32.72
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 6677 Friedel pairs'
_refine_ls_abs_structure_Flack   0.014(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         13945
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0425
_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)+(0.0695P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                12531
_reflns_number_total             13945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102291r_si_001_7.cif
_cod_data_source_block           ll9
_cod_original_cell_volume        1063.73(4)
_cod_database_code               4325466
loop_
_symmetry_equiv_pos_as_xyz
'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 0.33322(2) 0.51344(2) 0.564854(18) 0.01159(6) Uani 1 1 d . . .
N1 n 0.3777(2) 0.6485(2) 0.71261(13) 0.0143(3) Uani 1 1 d . . .
C1 C 0.5661(2) 0.3893(2) 0.71216(13) 0.0123(3) Uani 1 1 d . . .
O1 O 0.49651(17) 0.39507(16) 0.62150(10) 0.0135(3) Uani 1 1 d . . .
C2 C 0.6576(2) 0.2733(2) 0.72909(14) 0.0158(3) Uani 1 1 d . . .
H2A H 0.6642 0.1990 0.6745 0.019 Uiso 1 1 calc R . .
O2 O 0.8153(2) 0.3582(2) 0.99456(13) 0.0400(4) Uani 1 1 d U . .
H2B H 0.7839 0.4117 1.0373 0.060 Uiso 1 1 calc R . .
N2 n 0.3046(2) 0.39158(19) 0.41680(13) 0.0141(3) Uani 1 1 d . . .
C3 C 0.7379(2) 0.2641(2) 0.82240(15) 0.0204(4) Uani 1 1 d . . .
H3A H 0.7989 0.1847 0.8308 0.024 Uiso 1 1 calc R . .
N3 n 0.1350(2) 0.3207(2) 0.57054(13) 0.0144(3) Uani 1 1 d . . .
O3 O 0.15724(17) 0.62199(16) 0.50890(11) 0.0143(3) Uani 1 1 d . . .
C4 C 0.7301(3) 0.3703(3) 0.90401(15) 0.0253(4) Uani 1 1 d . . .
N4 n -0.4762(2) -0.2993(2) 0.55643(13) 0.0143(3) Uani 1 1 d . . .
O4 O -0.2766(2) 0.5297(3) 0.13905(12) 0.0383(4) Uani 1 1 d . . .
H4A H -0.3720 0.4985 0.1371 0.057 Uiso 1 1 calc R . .
C5 C 0.6392(3) 0.4837(3) 0.89054(14) 0.0212(4) Uani 1 1 d . . .
H5A H 0.6329 0.5559 0.9461 0.025 Uiso 1 1 calc R . .
C6 C 0.5556(2) 0.4950(2) 0.79631(14) 0.0145(3) Uani 1 1 d . . .
C7 C 0.4674(3) 0.6224(2) 0.79121(15) 0.0155(4) Uani 1 1 d . . .
H7A H 0.4769 0.6928 0.8515 0.019 Uiso 1 1 calc R . .
C8 C 0.3119(2) 0.7943(2) 0.72607(14) 0.0175(3) Uani 1 1 d . . .
H8A H 0.2489 0.7993 0.6592 0.021 Uiso 1 1 calc R . .
C9 C 0.4507(3) 0.9383(2) 0.76666(19) 0.0276(5) Uani 1 1 d . . .
H9A H 0.5247 0.9289 0.7279 0.041 Uiso 1 1 calc R . .
H9B H 0.5094 0.9450 0.8350 0.041 Uiso 1 1 calc R . .
H9C H 0.4064 1.0330 0.7629 0.041 Uiso 1 1 calc R . .
C10 C 0.1937(2) 0.7919(2) 0.78375(14) 0.0164(3) Uani 1 1 d . . .
C11 C 0.0897(3) 0.6520(2) 0.77305(16) 0.0197(4) Uani 1 1 d . . .
H11A H 0.1007 0.5572 0.7341 0.024 Uiso 1 1 calc R . .
C12 C -0.0285(2) 0.6488(3) 0.81777(16) 0.0235(4) Uani 1 1 d . . .
H12A H -0.0961 0.5521 0.8106 0.028 Uiso 1 1 calc R . .
C13 C -0.0492(3) 0.7864(3) 0.87319(16) 0.0258(4) Uani 1 1 d . . .
H13A H -0.1319 0.7847 0.9030 0.031 Uiso 1 1 calc R . .
C14 C 0.0517(3) 0.9257(3) 0.88442(16) 0.0264(4) Uani 1 1 d . . .
H14A H 0.0383 1.0201 0.9225 0.032 Uiso 1 1 calc R . .
C15 C 0.1731(2) 0.9295(2) 0.84055(15) 0.0219(4) Uani 1 1 d . . .
H15A H 0.2420 1.0262 0.8494 0.026 Uiso 1 1 calc R . .
C16 C 0.0544(2) 0.5939(2) 0.42125(13) 0.0132(3) Uani 1 1 d . . .
C17 C -0.0835(2) 0.6629(2) 0.40615(14) 0.0182(3) Uani 1 1 d . . .
H17A H -0.1008 0.7268 0.4612 0.022 Uiso 1 1 calc R . .
C18 C -0.1942(2) 0.6411(3) 0.31467(16) 0.0237(4) Uani 1 1 d . . .
H18A H -0.2855 0.6894 0.3078 0.028 Uiso 1 1 calc R . .
C19 C -0.1724(2) 0.5491(3) 0.23304(15) 0.0246(4) Uani 1 1 d . . .
C20 C -0.0412(3) 0.4766(3) 0.24434(15) 0.0234(4) Uani 1 1 d . . .
H20A H -0.0268 0.4128 0.1883 0.028 Uiso 1 1 calc R . .
C21 C 0.0719(2) 0.4952(2) 0.33727(14) 0.0154(4) Uani 1 1 d . . .
C22 C 0.1974(3) 0.4049(2) 0.33978(15) 0.0170(4) Uani 1 1 d . . .
H22A H 0.2017 0.3493 0.2784 0.020 Uiso 1 1 calc R . .
C23 C 0.4179(2) 0.2867(2) 0.39761(14) 0.0184(4) Uani 1 1 d . . .
H23A H 0.4688 0.2602 0.4604 0.022 Uiso 1 1 calc R . .
C24 C 0.5539(3) 0.3782(3) 0.37320(19) 0.0266(5) Uani 1 1 d . . .
H24A H 0.6078 0.4723 0.4267 0.040 Uiso 1 1 calc R . .
H24B H 0.5085 0.4086 0.3126 0.040 Uiso 1 1 calc R . .
H24C H 0.6324 0.3125 0.3646 0.040 Uiso 1 1 calc R . .
C25 C 0.3285(3) 0.1335(2) 0.32276(15) 0.0206(4) Uani 1 1 d . . .
C26 C 0.2445(3) 0.0211(3) 0.35190(17) 0.0270(4) Uani 1 1 d . . .
H26A H 0.2485 0.0395 0.4185 0.032 Uiso 1 1 calc R . .
C27 C 0.1538(4) -0.1192(3) 0.2854(2) 0.0398(6) Uani 1 1 d . . .
H27A H 0.0984 -0.1961 0.3070 0.048 Uiso 1 1 calc R . .
C28 C 0.1450(4) -0.1457(3) 0.1884(2) 0.0482(8) Uani 1 1 d . . .
H28A H 0.0806 -0.2395 0.1425 0.058 Uiso 1 1 calc R . .
C29 C 0.2304(4) -0.0351(3) 0.1582(2) 0.0424(6) Uani 1 1 d . . .
H29A H 0.2268 -0.0547 0.0917 0.051 Uiso 1 1 calc R . .
C30 C 0.3216(3) 0.1048(3) 0.22456(17) 0.0304(5) Uani 1 1 d . . .
H30A H 0.3790 0.1805 0.2031 0.036 Uiso 1 1 calc R . .
C31 C -0.0223(2) 0.3315(2) 0.54625(15) 0.0172(4) Uani 1 1 d . . .
H31A H -0.0501 0.4249 0.5312 0.021 Uiso 1 1 calc R . .
C32 C -0.1459(2) 0.2132(2) 0.54202(15) 0.0172(4) Uani 1 1 d . . .
H32A H -0.2549 0.2263 0.5240 0.021 Uiso 1 1 calc R . .
C33 C -0.1087(2) 0.0752(2) 0.56440(14) 0.0137(4) Uani 1 1 d . . .
C34 C -0.2362(2) -0.0537(2) 0.56119(14) 0.0123(4) Uani 1 1 d . . .
C35 C -0.3934(2) -0.0844(2) 0.49529(15) 0.0168(3) Uani 1 1 d . . .
H35A H -0.4216 -0.0222 0.4506 0.020 Uiso 1 1 calc R . .
C36 C -0.5072(2) -0.2066(2) 0.49609(15) 0.0169(3) Uani 1 1 d . . .
H36A H -0.6133 -0.2253 0.4512 0.020 Uiso 1 1 calc R . .
C37 C -0.3259(2) -0.2708(2) 0.61927(14) 0.0155(3) Uani 1 1 d . . .
H37A H -0.3017 -0.3358 0.6627 0.019 Uiso 1 1 calc R . .
C38 C -0.2037(2) -0.1510(2) 0.62414(14) 0.0148(3) Uani 1 1 d . . .
H38A H -0.0989 -0.1354 0.6699 0.018 Uiso 1 1 calc R . .
C39 C 0.0542(2) 0.0645(2) 0.59027(15) 0.0170(3) Uani 1 1 d . . .
H39A H 0.0860 -0.0268 0.6065 0.020 Uiso 1 1 calc R . .
C40 C 0.1696(2) 0.1882(2) 0.59210(15) 0.0165(3) Uani 1 1 d . . .
H40A H 0.2795 0.1780 0.6097 0.020 Uiso 1 1 calc R . .
O101 O 0.4125(3) 0.4283(3) 1.11339(15) 0.0457(5) Uani 1 1 d U . .
C102 C 0.3175(4) 0.5465(5) 1.1188(2) 0.0542(6) Uani 1 1 d U . .
H10A H 0.3870 0.6499 1.1563 0.065 Uiso 1 1 calc R . .
H10B H 0.2359 0.5214 1.1507 0.065 Uiso 1 1 calc R . .
C103 C 0.2364(6) 0.5461(6) 1.0132(3) 0.0713(8) Uani 1 1 d U . .
H10C H 0.1247 0.5635 1.0037 0.086 Uiso 1 1 calc R . .
H10D H 0.2975 0.6298 0.9951 0.086 Uiso 1 1 calc R . .
C104 C 0.2348(5) 0.3951(5) 0.9544(3) 0.0638(7) Uani 1 1 d U . .
H10E H 0.2710 0.4068 0.8980 0.077 Uiso 1 1 calc R . .
H10F H 0.1240 0.3308 0.9291 0.077 Uiso 1 1 calc R . .
C105 C 0.3485(4) 0.3165(4) 1.0183(2) 0.0539(7) Uani 1 1 d U . .
H10G H 0.2894 0.2176 1.0229 0.065 Uiso 1 1 calc R . .
H10H H 0.4367 0.2934 0.9915 0.065 Uiso 1 1 calc R . .
O201 O -0.3419(5) -0.1143(4) 0.0191(2) 0.0895(11) Uani 1 1 d . . .
C202 C -0.2207(13) 0.0429(8) 0.0639(7) 0.081(3) Uani 0.548(7) 1 d P A 1
H20B H -0.1099 0.0302 0.0655 0.097 Uiso 0.548(7) 1 calc PR A 1
H20C H -0.2525 0.1211 0.0273 0.097 Uiso 0.548(7) 1 calc PR A 1
C203 C -0.2330(14) 0.0887(8) 0.1668(8) 0.088(3) Uani 0.548(7) 1 d P A 1
H20D H -0.1243 0.1252 0.2163 0.106 Uiso 0.548(7) 1 calc PR A 1
H20E H -0.2957 0.1727 0.1732 0.106 Uiso 0.548(7) 1 calc PR A 1
C204 C -0.3194(10) -0.0599(10) 0.1789(5) 0.068(2) Uani 0.548(7) 1 d P A 1
H20F H -0.2427 -0.1221 0.2077 0.081 Uiso 0.548(7) 1 calc PR A 1
H20G H -0.3913 -0.0385 0.2189 0.081 Uiso 0.548(7) 1 calc PR A 1
C205 C -0.4129(10) -0.1378(9) 0.0739(6) 0.070(2) Uani 0.548(7) 1 d P A 1
H20H H -0.4404 -0.2520 0.0658 0.084 Uiso 0.548(7) 1 calc PR A 1
H20I H -0.5156 -0.0999 0.0565 0.084 Uiso 0.548(7) 1 calc PR A 1
C302 C -0.2074(10) -0.0988(11) 0.0821(7) 0.069(2) Uani 0.452(7) 1 d PU A 2
H30B H -0.1221 -0.0644 0.0549 0.083 Uiso 0.452(7) 1 calc PR A 2
H30C H -0.1948 -0.2029 0.0931 0.083 Uiso 0.452(7) 1 calc PR A 2
C303 C -0.1787(10) 0.0114(12) 0.1776(7) 0.0691(19) Uani 0.452(7) 1 d PU A 2
H30D H -0.0829 0.0957 0.1939 0.083 Uiso 0.452(7) 1 calc PR A 2
H30E H -0.1647 -0.0427 0.2307 0.083 Uiso 0.452(7) 1 calc PR A 2
C304 C -0.3364(11) 0.0754(11) 0.1594(7) 0.0660(18) Uani 0.452(7) 1 d PU A 2
H30F H -0.3990 0.0442 0.2011 0.079 Uiso 0.452(7) 1 calc PR A 2
H30G H -0.3123 0.1910 0.1739 0.079 Uiso 0.452(7) 1 calc PR A 2
C305 C -0.4258(10) 0.0073(10) 0.0571(7) 0.0625(19) Uani 0.452(7) 1 d PU A 2
H30H H -0.4288 0.0887 0.0205 0.075 Uiso 0.452(7) 1 calc PR A 2
H30I H -0.5383 -0.0404 0.0492 0.075 Uiso 0.452(7) 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'
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
O1 Fe1 O3 176.10(7) . .
O1 Fe1 N2 92.96(6) . .
O3 Fe1 N2 87.37(6) . .
O1 Fe1 N1 86.82(6) . .
O3 Fe1 N1 93.16(6) . .
N2 Fe1 N1 175.41(7) . .
O1 Fe1 N4 92.62(6) . 1_665
O3 Fe1 N4 91.27(6) . 1_665
N2 Fe1 N4 89.05(6) . 1_665
N1 Fe1 N4 86.39(7) . 1_665
O1 Fe1 N3 88.01(6) . .
O3 Fe1 N3 88.10(6) . .
N2 Fe1 N3 90.10(6) . .
N1 Fe1 N3 94.47(6) . .
N4 Fe1 N3 178.97(8) 1_665 .
C7 N1 C8 116.00(18) . .
C7 N1 Fe1 126.20(14) . .
C8 N1 Fe1 117.55(13) . .
O1 C1 C2 119.42(16) . .
O1 C1 C6 123.84(17) . .
C2 C1 C6 116.74(17) . .
C1 O1 Fe1 132.21(12) . .
C3 C2 C1 122.27(18) . .
C3 C2 H2A 118.9 . .
C1 C2 H2A 118.9 . .
C4 O2 H2B 109.5 . .
C22 N2 C23 115.44(17) . .
C22 N2 Fe1 124.90(14) . .
C23 N2 Fe1 119.62(12) . .
C2 C3 C4 120.44(18) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C40 N3 C31 116.49(16) . .
C40 N3 Fe1 121.42(13) . .
C31 N3 Fe1 121.95(13) . .
C16 O3 Fe1 131.57(12) . .
O2 C4 C5 123.0(2) . .
O2 C4 C3 117.95(19) . .
C5 C4 C3 119.06(18) . .
C36 N4 C37 117.23(16) . .
C36 N4 Fe1 123.39(13) . 1_445
C37 N4 Fe1 119.22(13) . 1_445
C19 O4 H4A 109.5 . .
C4 C5 C6 121.57(19) . .
C4 C5 H5A 119.2 . .
C6 C5 H5A 119.2 . .
C5 C6 C1 119.88(18) . .
C5 C6 C7 116.65(18) . .
C1 C6 C7 123.41(18) . .
N1 C7 C6 126.26(19) . .
N1 C7 H7A 116.9 . .
C6 C7 H7A 116.9 . .
N1 C8 C10 112.94(16) . .
N1 C8 C9 110.13(17) . .
C10 C8 C9 114.19(16) . .
N1 C8 H8A 106.3 . .
C10 C8 H8A 106.3 . .
C9 C8 H8A 106.3 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 117.89(18) . .
C15 C10 C8 121.62(17) . .
C11 C10 C8 120.17(17) . .
C12 C11 C10 121.41(19) . .
C12 C11 H11A 119.3 . .
C10 C11 H11A 119.3 . .
C11 C12 C13 120.3(2) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C14 C13 C12 119.2(2) . .
C14 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
C13 C14 C15 120.8(2) . .
C13 C14 H14A 119.6 . .
C15 C14 H14A 119.6 . .
C14 C15 C10 120.35(19) . .
C14 C15 H15A 119.8 . .
C10 C15 H15A 119.8 . .
O3 C16 C17 120.00(17) . .
O3 C16 C21 123.42(17) . .
C17 C16 C21 116.57(17) . .
C18 C17 C16 122.63(18) . .
C18 C17 H17A 118.7 . .
C16 C17 H17A 118.7 . .
C17 C18 C19 120.12(18) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C20 C19 C18 119.38(18) . .
C20 C19 O4 118.51(19) . .
C18 C19 O4 122.10(18) . .
C19 C20 C21 121.44(19) . .
C19 C20 H20A 119.3 . .
C21 C20 H20A 119.3 . .
C20 C21 C16 119.79(18) . .
C20 C21 C22 115.89(18) . .
C16 C21 C22 124.28(18) . .
N2 C22 C21 126.94(19) . .
N2 C22 H22A 116.5 . .
C21 C22 H22A 116.5 . .
N2 C23 C25 111.64(16) . .
N2 C23 C24 108.90(17) . .
C25 C23 C24 115.18(17) . .
N2 C23 H23A 106.9 . .
C25 C23 H23A 106.9 . .
C24 C23 H23A 106.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C30 118.8(2) . .
C26 C25 C23 118.56(19) . .
C30 C25 C23 122.6(2) . .
C25 C26 C27 121.2(2) . .
C25 C26 H26A 119.4 . .
C27 C26 H26A 119.4 . .
C28 C27 C26 119.8(2) . .
C28 C27 H27A 120.1 . .
C26 C27 H27A 120.1 . .
C27 C28 C29 119.7(2) . .
C27 C28 H28A 120.2 . .
C29 C28 H28A 120.2 . .
C28 C29 C30 120.6(2) . .
C28 C29 H29A 119.7 . .
C30 C29 H29A 119.7 . .
C29 C30 C25 119.9(2) . .
C29 C30 H30A 120.1 . .
C25 C30 H30A 120.1 . .
N3 C31 C32 123.50(18) . .
N3 C31 H31A 118.3 . .
C32 C31 H31A 118.3 . .
C31 C32 C33 119.59(18) . .
C31 C32 H32A 120.2 . .
C33 C32 H32A 120.2 . .
C32 C33 C39 116.92(17) . .
C32 C33 C34 121.48(15) . .
C39 C33 C34 121.60(15) . .
C38 C34 C35 117.00(16) . .
C38 C34 C33 120.91(15) . .
C35 C34 C33 122.09(15) . .
C36 C35 C34 119.29(17) . .
C36 C35 H35A 120.4 . .
C34 C35 H35A 120.4 . .
N4 C36 C35 123.68(17) . .
N4 C36 H36A 118.2 . .
C35 C36 H36A 118.2 . .
N4 C37 C38 123.33(17) . .
N4 C37 H37A 118.3 . .
C38 C37 H37A 118.3 . .
C37 C38 C34 119.47(17) . .
C37 C38 H38A 120.3 . .
C34 C38 H38A 120.3 . .
C40 C39 C33 119.61(18) . .
C40 C39 H39A 120.2 . .
C33 C39 H39A 120.2 . .
N3 C40 C39 123.89(17) . .
N3 C40 H40A 118.1 . .
C39 C40 H40A 118.1 . .
C102 O101 C105 110.2(2) . .
O101 C102 C103 105.0(3) . .
O101 C102 H10A 110.8 . .
C103 C102 H10A 110.8 . .
O101 C102 H10B 110.8 . .
C103 C102 H10B 110.8 . .
H10A C102 H10B 108.8 . .
C104 C103 C102 106.4(4) . .
C104 C103 H10C 110.4 . .
C102 C103 H10C 110.4 . .
C104 C103 H10D 110.4 . .
C102 C103 H10D 110.4 . .
H10C C103 H10D 108.6 . .
C103 C104 C105 108.0(3) . .
C103 C104 H10E 110.1 . .
C105 C104 H10E 110.1 . .
C103 C104 H10F 110.1 . .
C105 C104 H10F 110.1 . .
H10E C104 H10F 108.4 . .
O101 C105 C104 105.0(3) . .
O101 C105 H10G 110.7 . .
C104 C105 H10G 110.7 . .
O101 C105 H10H 110.7 . .
C104 C105 H10H 110.7 . .
H10G C105 H10H 108.8 . .
C205 O201 C302 92.4(7) . .
C205 O201 C305 60.9(6) . .
C302 O201 C305 108.1(5) . .
C205 O201 C202 109.9(5) . .
C302 O201 C202 57.2(6) . .
C305 O201 C202 71.1(5) . .
C203 C202 O201 101.9(6) . .
C203 C202 H20B 111.4 . .
O201 C202 H20B 111.4 . .
C203 C202 H20C 111.4 . .
O201 C202 H20C 111.4 . .
H20B C202 H20C 109.3 . .
C204 C203 C202 104.3(6) . .
C204 C203 H20D 110.9 . .
C202 C203 H20D 110.9 . .
C204 C203 H20E 110.9 . .
C202 C203 H20E 110.9 . .
H20D C203 H20E 108.9 . .
C205 C204 C203 99.4(7) . .
C205 C204 H20F 111.9 . .
C203 C204 H20F 111.9 . .
C205 C204 H20G 111.9 . .
C203 C204 H20G 111.9 . .
H20F C204 H20G 109.6 . .
O201 C205 C204 113.3(7) . .
O201 C205 H20H 108.9 . .
C204 C205 H20H 108.9 . .
O201 C205 H20I 108.9 . .
C204 C205 H20I 108.9 . .
H20H C205 H20I 107.7 . .
O201 C302 C303 116.4(6) . .
O201 C302 H30B 108.2 . .
C303 C302 H30B 108.2 . .
O201 C302 H30C 108.2 . .
C303 C302 H30C 108.2 . .
H30B C302 H30C 107.3 . .
C302 C303 C304 101.3(7) . .
C302 C303 H30D 111.5 . .
C304 C303 H30D 111.5 . .
C302 C303 H30E 111.5 . .
C304 C303 H30E 111.5 . .
H30D C303 H30E 109.3 . .
C305 C304 C303 105.5(7) . .
C305 C304 H30F 110.6 . .
C303 C304 H30F 110.6 . .
C305 C304 H30G 110.6 . .
C303 C304 H30G 110.6 . .
H30F C304 H30G 108.8 . .
C304 C305 O201 107.4(6) . .
C304 C305 H30H 110.2 . .
O201 C305 H30H 110.2 . .
C304 C305 H30I 110.2 . .
O201 C305 H30I 110.2 . .
H30H C305 H30I 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.9914(15) .
Fe1 O3 2.0053(15) .
Fe1 N2 2.1523(18) .
Fe1 N1 2.1555(18) .
Fe1 N4 2.2580(17) 1_665
Fe1 N3 2.3180(17) .
N1 C7 1.291(3) .
N1 C8 1.489(3) .
C1 O1 1.319(2) .
C1 C2 1.412(3) .
C1 C6 1.426(3) .
C2 C3 1.384(3) .
C2 H2A 0.9500 .
O2 C4 1.369(2) .
O2 H2B 0.8400 .
N2 C22 1.294(3) .
N2 C23 1.496(2) .
C3 C4 1.391(3) .
C3 H3A 0.9500 .
N3 C40 1.338(3) .
N3 C31 1.350(3) .
O3 C16 1.303(2) .
C4 C5 1.381(3) .
N4 C36 1.335(3) .
N4 C37 1.340(2) .
N4 Fe1 2.2580(16) 1_445
O4 C19 1.391(2) .
O4 H4A 0.8400 .
C5 C6 1.408(3) .
C5 H5A 0.9500 .
C6 C7 1.460(3) .
C7 H7A 0.9500 .
C8 C10 1.518(3) .
C8 C9 1.536(3) .
C8 H8A 1.0000 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C15 1.397(3) .
C10 C11 1.401(3) .
C11 C12 1.379(3) .
C11 H11A 0.9500 .
C12 C13 1.388(3) .
C12 H12A 0.9500 .
C13 C14 1.381(3) .
C13 H13A 0.9500 .
C14 C15 1.396(3) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.414(3) .
C16 C21 1.420(3) .
C17 C18 1.381(3) .
C17 H17A 0.9500 .
C18 C19 1.384(3) .
C18 H18A 0.9500 .
C19 C20 1.382(3) .
C20 C21 1.410(3) .
C20 H20A 0.9500 .
C21 C22 1.446(3) .
C22 H22A 0.9500 .
C23 C25 1.518(3) .
C23 C24 1.530(3) .
C23 H23A 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.380(3) .
C25 C30 1.399(3) .
C26 C27 1.397(3) .
C26 H26A 0.9500 .
C27 C28 1.376(4) .
C27 H27A 0.9500 .
C28 C29 1.386(4) .
C28 H28A 0.9500 .
C29 C30 1.395(4) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C32 1.392(3) .
C31 H31A 0.9500 .
C32 C33 1.395(3) .
C32 H32A 0.9500 .
C33 C39 1.397(3) .
C33 C34 1.483(2) .
C34 C38 1.397(3) .
C34 C35 1.402(3) .
C35 C36 1.386(3) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 C38 1.389(3) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 C40 1.390(3) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
O101 C102 1.430(4) .
O101 C105 1.449(4) .
C102 C103 1.519(5) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
C103 C104 1.437(6) .
C103 H10C 0.9900 .
C103 H10D 0.9900 .
C104 C105 1.519(5) .
C104 H10E 0.9900 .
C104 H10F 0.9900 .
C105 H10G 0.9900 .
C105 H10H 0.9900 .
O201 C205 1.186(7) .
O201 C302 1.252(9) .
O201 C305 1.489(8) .
O201 C202 1.539(9) .
C202 C203 1.525(13) .
C202 H20B 0.9900 .
C202 H20C 0.9900 .
C203 C204 1.510(11) .
C203 H20D 0.9900 .
C203 H20E 0.9900 .
C204 C205 1.496(11) .
C204 H20F 0.9900 .
C204 H20G 0.9900 .
C205 H20H 0.9900 .
C205 H20I 0.9900 .
C302 C303 1.472(11) .
C302 H30B 0.9900 .
C302 H30C 0.9900 .
C303 C304 1.544(11) .
C303 H30D 0.9900 .
C303 H30E 0.9900 .
C304 C305 1.445(12) .
C304 H30F 0.9900 .
C304 H30G 0.9900 .
C305 H30H 0.9900 .
C305 H30I 0.9900 .
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
O2 H2B O4 0.84 1.89 2.729(3) 176.6 1_656
O4 H4A O101 0.84 1.83 2.660(3) 171.5 1_454
