#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:48:13 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179597 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/61/4506108.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_4506108
loop_
_publ_author_name
'Prakash, M. Jaya'
'Oliver, Allen G.'
'Sevov, Slavi C.'
_publ_section_title
;
 Guest--Host Frameworks of the Anionic Metal Complex [Fe(ox)3]3-and
 Cationic Bipyridinium-Based Linkers Bonded by Charge-Assisted Hydrogen
 Bonds
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2684
_journal_paper_doi               10.1021/cg300293j
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C29.89 H27 Fe N4 O13.77'
_chemical_formula_weight         718.34
_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                101.756(3)
_cell_angle_beta                 101.914(3)
_cell_angle_gamma                101.952(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9383(15)
_cell_length_b                   11.9425(18)
_cell_length_c                   13.675(2)
_cell_measurement_reflns_used    5291
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.43
_cell_volume                     1501.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V5.1'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17277
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.9110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             741
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0576P)²+2.4414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                5074
_reflns_number_total             6098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300293j_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1501.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506108
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 0.38245(5) 0.87242(4) 0.71203(4) 0.02203(16) Uani 0.8862(17) 1 d P A 1
O1 O 0.3317(2) 0.9031(2) 0.84641(19) 0.0303(5) Uani 0.8862(17) 1 d P A 1
O2 O 0.3778(3) 0.8680(3) 1.0021(2) 0.0537(8) Uani 0.8862(17) 1 d P A 1
O3 O 0.5398(2) 0.8253(2) 0.79863(18) 0.0306(5) Uani 0.8862(17) 1 d P A 1
O4 O 0.5881(4) 0.7665(4) 0.9438(3) 0.0838(14) Uani 0.8862(17) 1 d P A 1
O5 O 0.4789(2) 0.84876(19) 0.59572(19) 0.0249(5) Uani 0.8862(17) 1 d P A 1
O6 O 0.6585(3) 0.9450(2) 0.5446(3) 0.0284(6) Uani 0.8862(17) 1 d P A 1
O7 O 0.4725(3) 1.0415(2) 0.7217(2) 0.0293(6) Uani 0.8862(17) 1 d P A 1
O8 O 0.6305(4) 1.1537(4) 0.6629(4) 0.0304(8) Uani 0.8862(17) 1 d P A 1
O9 O 0.1897(3) 0.8891(2) 0.6440(3) 0.0255(6) Uani 0.8862(17) 1 d P A 1
O10 O -0.0377(7) 0.7942(6) 0.6087(5) 0.0247(11) Uani 0.8862(17) 1 d P A 1
O11 O 0.2721(2) 0.70048(19) 0.66471(18) 0.0247(5) Uani 0.8862(17) 1 d P A 1
O12 O 0.0470(3) 0.5887(3) 0.6121(3) 0.0332(7) Uani 0.8862(17) 1 d P A 1
C1 C 0.4013(4) 0.8658(4) 0.9181(3) 0.0360(9) Uani 0.8862(17) 1 d P A 1
C2 C 0.5215(4) 0.8138(4) 0.8871(3) 0.0418(10) Uani 0.8862(17) 1 d P A 1
C3 C 0.5685(3) 0.9416(3) 0.5938(3) 0.0209(6) Uani 0.8862(17) 1 d P A 1
C4 C 0.5590(4) 1.0583(4) 0.6643(4) 0.0232(9) Uani 0.8862(17) 1 d P A 1
C5 C 0.0877(4) 0.8002(4) 0.6302(3) 0.0205(10) Uani 0.8862(17) 1 d P A 1
C6 C 0.1366(4) 0.6832(3) 0.6358(3) 0.0208(6) Uani 0.8862(17) 1 d P A 1
Fe1A Fe 0.3977(5) 0.9183(5) 0.7844(4) 0.0444(16) Uiso 0.1138(17) 1 d P . 2
O1A O 0.329(3) 0.975(2) 0.920(2) 0.056(6) Uiso 0.1138(17) 1 d P A 2
O2A O 0.421(3) 1.064(2) 1.089(2) 0.059(7) Uiso 0.1138(17) 1 d P . 2
O5A O 0.500(2) 0.8727(19) 0.6628(19) 0.038(5) Uiso 0.1138(17) 1 d P A 2
O6A O 0.660(3) 0.956(2) 0.588(2) 0.036(7) Uiso 0.1138(17) 1 d P A 2
O7A O 0.485(3) 1.085(3) 0.762(2) 0.052(8) Uiso 0.1138(17) 1 d P A 2
O8A O 0.636(5) 1.179(4) 0.688(3) 0.044(13) Uiso 0.1138(17) 1 d P A 2
O9A O 0.195(3) 0.904(3) 0.683(2) 0.033(8) Uiso 0.1138(17) 1 d P A 2
O10A O -0.053(7) 0.780(6) 0.617(5) 0.041(18) Uiso 0.1138(17) 1 d P A 2
O11A O 0.294(3) 0.736(2) 0.7519(19) 0.048(6) Uiso 0.1138(17) 1 d P A 2
O12A O 0.086(4) 0.598(3) 0.646(2) 0.047(10) Uiso 0.1138(17) 1 d P A 2
C1A C 0.425(4) 1.013(3) 1.001(3) 0.053(9) Uiso 0.1138(17) 1 d P . 2
C3A C 0.580(3) 0.974(3) 0.644(3) 0.031(8) Uiso 0.1138(17) 1 d P A 2
C4A C 0.562(6) 1.085(5) 0.696(4) 0.043(16) Uiso 0.1138(17) 1 d P A 2
C5A C 0.103(4) 0.769(3) 0.632(3) 0.016(9) Uiso 0.1138(17) 1 d P A 2
C6A C 0.184(6) 0.699(5) 0.685(4) 0.065(13) Uiso 0.1138(17) 1 d P A 2
N1 N 0.9704(3) 1.2137(2) 0.87312(19) 0.0302(6) Uani 1 1 d . . .
H1 H 0.9649 1.2862 0.8728 0.036 Uiso 1 1 calc R . .
N2 N 0.9406(3) 0.4286(2) 0.8700(2) 0.0342(6) Uani 1 1 d . . .
C11 C 0.8535(4) 1.1323(3) 0.8701(2) 0.0304(7) Uani 1 1 d . . .
H11 H 0.7664 1.1536 0.8692 0.036 Uiso 1 1 calc R . .
C12 C 0.8592(3) 1.0171(3) 0.8682(2) 0.0286(6) Uani 1 1 d . . .
H12 H 0.7761 0.9593 0.8656 0.034 Uiso 1 1 calc R . .
C13 C 0.9866(3) 0.9861(2) 0.8699(2) 0.0255(6) Uani 1 1 d . . .
C14 C 1.1064(3) 1.0738(3) 0.8745(2) 0.0285(6) Uani 1 1 d . . .
H14 H 1.1953 1.0553 0.8762 0.034 Uiso 1 1 calc R . .
C15 C 1.0952(4) 1.1870(3) 0.8766(2) 0.0311(7) Uani 1 1 d . . .
H15 H 1.1771 1.2470 0.8806 0.037 Uiso 1 1 calc R . .
C16 C 1.0026(3) 0.8666(3) 0.8700(2) 0.0267(6) Uani 1 1 d . . .
H16 H 1.0923 0.8521 0.8668 0.032 Uiso 1 1 calc R . .
C17 C 0.9013(3) 0.7774(3) 0.8742(2) 0.0268(6) Uani 1 1 d . . .
H17 H 0.8115 0.7916 0.8775 0.032 Uiso 1 1 calc R . .
C18 C 0.8179(4) 0.4577(3) 0.8710(3) 0.0376(8) Uani 1 1 d . . .
H18 H 0.7372 0.3979 0.8695 0.045 Uiso 1 1 calc R . .
C19 C 0.8033(4) 0.5704(3) 0.8743(2) 0.0318(7) Uani 1 1 d . . .
H19 H 0.7147 0.5877 0.8765 0.038 Uiso 1 1 calc R . .
C20 C 0.9184(3) 0.6585(3) 0.8742(2) 0.0288(6) Uani 1 1 d . . .
C21 C 1.0472(4) 0.6283(3) 0.8736(2) 0.0325(7) Uani 1 1 d . . .
H21 H 1.1292 0.6861 0.8743 0.039 Uiso 1 1 calc R . .
C22 C 1.0538(4) 0.5136(3) 0.8722(3) 0.0361(7) Uani 1 1 d . . .
H22 H 1.1419 0.4942 0.8727 0.043 Uiso 1 1 calc R . .
O1W O 0.4634(5) 0.2578(3) 0.8606(2) 0.0854(12) Uani 1 1 d . . .
O2W O 0.3836(5) 0.4692(5) 0.8973(4) 0.1162(16) Uani 1 1 d . . .
N3 N 0.7556(4) 0.6014(4) 0.6075(4) 0.0256(7) Uani 0.8862(17) 1 d P A 1
H3 H 0.8318 0.6515 0.6038 0.031 Uiso 0.8862(17) 1 calc PR A 1
N4 N -0.1019(4) 0.1246(4) 0.6065(3) 0.0241(9) Uani 0.8862(17) 1 d P A 1
H4 H -0.1860 0.0749 0.5943 0.029 Uiso 0.8862(17) 1 calc PR A 1
C31 C 0.6592(4) 0.6431(3) 0.6468(3) 0.0327(9) Uani 0.8862(17) 1 d P A 1
H31 H 0.6718 0.7261 0.6693 0.039 Uiso 0.8862(17) 1 calc PR A 1
C32 C 0.5405(4) 0.5658(5) 0.6552(3) 0.0401(10) Uani 0.8862(17) 1 d P A 1
H32 H 0.4720 0.5954 0.6845 0.048 Uiso 0.8862(17) 1 calc PR A 1
C33 C 0.5216(4) 0.4445(4) 0.6205(3) 0.0359(9) Uani 0.8862(17) 1 d P A 1
C34 C 0.6239(4) 0.4061(3) 0.5794(3) 0.0362(9) Uani 0.8862(17) 1 d P A 1
H34 H 0.6136 0.3236 0.5549 0.043 Uiso 0.8862(17) 1 calc PR A 1
C35 C 0.7399(4) 0.4855(4) 0.5734(3) 0.0304(9) Uani 0.8862(17) 1 d P A 1
H35 H 0.8101 0.4581 0.5447 0.037 Uiso 0.8862(17) 1 calc PR A 1
C36 C 0.3964(5) 0.3467(4) 0.6207(3) 0.0457(10) Uani 0.8862(17) 1 d P A 1
H36 H 0.4007 0.2665 0.6037 0.055 Uiso 0.8862(17) 1 calc PR A 1
C37 C 0.2854(5) 0.3710(4) 0.6434(3) 0.0446(10) Uani 0.8862(17) 1 d P A 1
H37 H 0.2857 0.4517 0.6664 0.053 Uiso 0.8862(17) 1 calc PR A 1
C38 C -0.0935(4) 0.2394(4) 0.6168(3) 0.0327(10) Uani 0.8862(17) 1 d P A 1
H38 H -0.1772 0.2667 0.6134 0.039 Uiso 0.8862(17) 1 calc PR A 1
C39 C 0.0342(5) 0.3176(3) 0.6320(3) 0.0362(10) Uani 0.8862(17) 1 d P A 1
H39 H 0.0398 0.3996 0.6404 0.043 Uiso 0.8862(17) 1 calc PR A 1
C40 C 0.1565(5) 0.2780(4) 0.6352(3) 0.0335(10) Uani 0.8862(17) 1 d P A 1
C41 C 0.1448(4) 0.1577(3) 0.6289(3) 0.0299(10) Uani 0.8862(17) 1 d P A 1
H41 H 0.2271 0.1281 0.6347 0.036 Uiso 0.8862(17) 1 calc PR A 1
C42 C 0.0126(6) 0.0828(3) 0.6140(4) 0.0249(8) Uani 0.8862(17) 1 d P A 1
H42 H 0.0033 0.0009 0.6091 0.030 Uiso 0.8862(17) 1 calc PR A 1
N3A N 0.770(2) 0.611(2) 0.617(3) 0.020 Uiso 0.1138(17) 1 d PG A 2
H3A H 0.8537 0.6465 0.6102 0.024 Uiso 0.1138(17) 1 calc PR A 2
C31A C 0.675(3) 0.6760(16) 0.640(2) 0.020 Uiso 0.1138(17) 1 d PG A 2
H31A H 0.7000 0.7593 0.6484 0.024 Uiso 0.1138(17) 1 calc PR A 2
C32A C 0.544(2) 0.6195(19) 0.6501(17) 0.020 Uiso 0.1138(17) 1 d PG A 2
H32A H 0.4787 0.6641 0.6658 0.024 Uiso 0.1138(17) 1 calc PR A 2
C33A C 0.5076(19) 0.498(2) 0.6374(17) 0.020 Uiso 0.1138(17) 1 d PG A 2
C34A C 0.603(3) 0.4323(15) 0.6144(17) 0.020 Uiso 0.1138(17) 1 d PG A 2
H34A H 0.5781 0.3490 0.6057 0.024 Uiso 0.1138(17) 1 calc PR A 2
C35A C 0.734(2) 0.489(2) 0.604(2) 0.020 Uiso 0.1138(17) 1 d PG A 2
H35A H 0.7994 0.4442 0.5883 0.024 Uiso 0.1138(17) 1 calc PR A 2
C36A C 0.373(3) 0.428(2) 0.6431(18) 0.020 Uiso 0.1138(17) 1 d P A 2
H36A H 0.3090 0.4733 0.6578 0.024 Uiso 0.1138(17) 1 calc PR A 2
C37A C 0.316(3) 0.301(2) 0.6310(19) 0.020 Uiso 0.1138(17) 1 d P A 2
H37A H 0.3810 0.2532 0.6227 0.024 Uiso 0.1138(17) 1 calc PR A 2
N4A N -0.095(3) 0.130(3) 0.626(3) 0.020 Uiso 0.1138(17) 1 d PG A 2
H4A H -0.1827 0.0952 0.6252 0.024 Uiso 0.1138(17) 1 calc PR A 2
C38A C -0.055(3) 0.252(3) 0.637(2) 0.020 Uiso 0.1138(17) 1 d PG A 2
H38A H -0.1230 0.2968 0.6429 0.024 Uiso 0.1138(17) 1 calc PR A 2
C39A C 0.083(3) 0.3069(19) 0.639(2) 0.020 Uiso 0.1138(17) 1 d PG A 2
H39A H 0.1100 0.3899 0.6460 0.024 Uiso 0.1138(17) 1 calc PR A 2
C40A C 0.182(2) 0.241(2) 0.6300(18) 0.020 Uiso 0.1138(17) 1 d PG A 2
C41A C 0.142(3) 0.119(2) 0.619(3) 0.020 Uiso 0.1138(17) 1 d PG A 2
H41A H 0.2096 0.0743 0.6135 0.024 Uiso 0.1138(17) 1 calc PR A 2
C42A C 0.004(4) 0.064(2) 0.618(3) 0.020 Uiso 0.1138(17) 1 d PG A 2
H42A H -0.0234 -0.0188 0.6104 0.024 Uiso 0.1138(17) 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_3
O1 Fe1 O7 96.02(11) .
O1 Fe1 O3 80.53(10) .
O7 Fe1 O3 102.41(11) .
O1 Fe1 O11 95.05(10) .
O7 Fe1 O11 165.61(11) .
O3 Fe1 O11 88.46(10) .
O1 Fe1 O9 88.29(13) .
O7 Fe1 O9 90.99(11) .
O3 Fe1 O9 163.32(11) .
O11 Fe1 O9 80.17(10) .
O1 Fe1 O5 167.09(10) .
O7 Fe1 O5 80.64(10) .
O3 Fe1 O5 87.98(10) .
O11 Fe1 O5 90.48(9) .
O9 Fe1 O5 104.17(12) .
C1 O1 Fe1 116.1(2) .
C2 O3 Fe1 114.5(2) .
C3 O5 Fe1 114.4(2) .
C4 O7 Fe1 115.5(3) .
C5 O9 Fe1 114.7(3) .
C6 O11 Fe1 114.6(2) .
O2 C1 O1 125.6(3) .
O2 C1 C2 121.2(3) .
O1 C1 C2 113.2(3) .
O4 C2 O3 125.7(4) .
O4 C2 C1 120.4(3) .
O3 C2 C1 113.8(3) .
O6 C3 O5 126.3(3) .
O6 C3 C4 119.6(3) .
O5 C3 C4 114.1(3) .
O8 C4 O7 125.9(5) .
O8 C4 C3 120.4(4) .
O7 C4 C3 113.7(3) .
O10 C5 O9 127.8(6) .
O10 C5 C6 118.7(5) .
O9 C5 C6 113.3(3) .
O12 C6 O11 127.0(3) .
O12 C6 C5 119.4(3) .
O11 C6 C5 113.6(3) .
O7A Fe1A O11A 160.7(11) .
O7A Fe1A O1A 99.3(11) .
O11A Fe1A O1A 96.9(10) .
O7A Fe1A O9A 91.8(12) .
O11A Fe1A O9A 77.1(11) .
O1A Fe1A O9A 92.7(10) .
O7A Fe1A O5A 77.4(10) .
O11A Fe1A O5A 87.9(9) .
O1A Fe1A O5A 171.1(10) .
O9A Fe1A O5A 95.6(9) .
O7A Fe1A O2A 92.5(11) 2_677
O11A Fe1A O2A 101.4(10) 2_677
O1A Fe1A O2A 76.0(10) 2_677
O9A Fe1A O2A 168.4(10) 2_677
O5A Fe1A O2A 95.8(9) 2_677
C1A O1A Fe1A 115(2) .
C1A O2A Fe1A 116(2) 2_677
C3A O5A Fe1A 112(2) .
C4A O7A Fe1A 116(3) .
C5A O9A Fe1A 113(2) .
C6A O11A Fe1A 118(3) .
O1A C1A O2A 129(4) .
O1A C1A C1A 118(4) 2_677
O2A C1A C1A 113(4) 2_677
O6A C3A O5A 116(3) .
O6A C3A C4A 128(4) .
O5A C3A C4A 116(4) .
O8A C4A O7A 122(4) .
O8A C4A C3A 119(5) .
O7A C4A C3A 118(5) .
C6A C5A O10A 134(4) .
C6A C5A O9A 104(3) .
O10A C5A O9A 103(3) .
O11A C6A O12A 137(5) .
O11A C6A C5A 127(4) .
O12A C6A C5A 96(4) .
C15 N1 C11 121.3(3) .
C18 N2 C22 118.1(3) .
N1 C11 C12 120.2(3) .
C11 C12 C13 119.9(3) .
C12 C13 C14 118.3(3) .
C12 C13 C16 123.4(3) .
C14 C13 C16 118.3(3) .
C15 C14 C13 119.6(3) .
N1 C15 C14 120.8(3) .
C17 C16 C13 124.8(3) .
C16 C17 C20 124.4(3) .
N2 C18 C19 122.9(3) .
C18 C19 C20 119.6(3) .
C19 C20 C21 117.5(3) .
C19 C20 C17 119.5(3) .
C21 C20 C17 123.0(3) .
C22 C21 C20 119.3(3) .
N2 C22 C21 122.5(3) .
C31 N3 C35 121.6(3) .
C42 N4 C38 122.0(3) .
N3 C31 C32 120.0(4) .
C31 C32 C33 119.6(4) .
C34 C33 C32 118.0(3) .
C34 C33 C36 115.0(4) .
C32 C33 C36 127.0(4) .
C35 C34 C33 120.4(4) .
N3 C35 C34 120.4(4) .
C37 C36 C33 120.8(4) .
C36 C37 C40 122.4(5) .
N4 C38 C39 120.3(4) .
C38 C39 C40 120.1(3) .
C39 C40 C41 118.0(3) .
C39 C40 C37 114.2(4) .
C41 C40 C37 127.7(4) .
C42 C41 C40 119.1(3) .
N4 C42 C41 120.2(3) .
C31A N3A C35A 120.0 .
N3A C31A C32A 120.0 .
C33A C32A C31A 120.0 .
C34A C33A C32A 120.0 .
C34A C33A C36A 114.4(19) .
C32A C33A C36A 125.6(18) .
C33A C34A C35A 120.0 .
C34A C35A N3A 120.0 .
C33A C36A C37A 133(2) .
C40A C37A C36A 129(3) .
C38A N4A C42A 120.0 .
C39A C38A N4A 120.0 .
C38A C39A C40A 120.0 .
C37A C40A C41A 123(2) .
C37A C40A C39A 117(2) .
C41A C40A C39A 120.0 .
C40A C41A C42A 120.0 .
C41A C42A N4A 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.987(2) .
Fe1 O7 1.998(3) .
Fe1 O3 2.009(2) .
Fe1 O11 2.018(2) .
Fe1 O9 2.018(3) .
Fe1 O5 2.022(2) .
O1 C1 1.289(4) .
O2 C1 1.214(4) .
O3 C2 1.290(4) .
O4 C2 1.216(5) .
O5 C3 1.279(4) .
O6 C3 1.225(5) .
O7 C4 1.292(5) .
O8 C4 1.218(6) .
O9 C5 1.259(5) .
O10 C5 1.203(8) .
O11 C6 1.282(4) .
O12 C6 1.218(5) .
C1 C2 1.550(5) .
C3 C4 1.557(6) .
C5 C6 1.582(5) .
Fe1A O7A 2.11(3) .
Fe1A O11A 2.12(2) .
Fe1A O1A 2.13(3) .
Fe1A O9A 2.15(3) .
Fe1A O5A 2.16(2) .
Fe1A O2A 2.17(3) 2_677
O1A C1A 1.24(4) .
O2A C1A 1.26(4) .
O2A Fe1A 2.17(3) 2_677
O5A C3A 1.40(4) .
O6A C3A 1.23(4) .
O7A C4A 1.30(6) .
O8A C4A 1.25(7) .
O9A C5A 1.61(5) .
O10A C5A 1.55(7) .
O11A C6A 1.20(6) .
O12A C6A 1.31(6) .
C1A C1A 1.58(7) 2_677
C3A C4A 1.44(5) .
C5A C6A 1.47(6) .
N1 C15 1.338(4) .
N1 C11 1.339(4) .
N2 C18 1.337(5) .
N2 C22 1.341(4) .
C11 C12 1.384(4) .
C12 C13 1.387(4) .
C13 C14 1.395(4) .
C13 C16 1.469(4) .
C14 C15 1.375(4) .
C16 C17 1.325(4) .
C17 C20 1.465(4) .
C18 C19 1.376(4) .
C19 C20 1.385(4) .
C20 C21 1.401(5) .
C21 C22 1.381(4) .
N3 C31 1.325(5) .
N3 C35 1.333(5) .
N4 C42 1.327(4) .
N4 C38 1.333(4) .
C31 C32 1.380(6) .
C32 C33 1.390(6) .
C33 C34 1.372(6) .
C33 C36 1.521(6) .
C34 C35 1.361(5) .
C36 C37 1.279(6) .
C37 C40 1.479(6) .
C38 C39 1.360(6) .
C39 C40 1.388(6) .
C40 C41 1.400(6) .
C41 C42 1.378(5) .
N3A C31A 1.3900 .
N3A C35A 1.3900 .
C31A C32A 1.3900 .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C33A C36A 1.45(3) .
C34A C35A 1.3900 .
C36A C37A 1.47(4) .
C37A C40A 1.37(3) .
N4A C38A 1.3900 .
N4A C42A 1.3900 .
C38A C39A 1.3900 .
C39A C40A 1.3900 .
C40A C41A 1.3900 .
C41A C42A 1.3900 .
