#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/85/7018556.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_7018556
loop_
_publ_author_name
'Burrows, Andrew D.'
'Mahon, Mary F.'
'Renouf, Catherine L.'
'Richardson, Christopher'
'Warren, Anna J.'
'Warren, John E.'
_publ_section_title
;
 Dipyridyl β-diketonate complexes and their use as metalloligands in the
 formation of mixed-metal coordination networks.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4153
_journal_page_last               4163
_journal_paper_doi               10.1039/c2dt12115h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C49.5 H39 Fe N6 O6'
_chemical_formula_weight         869.72
_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                87.509(1)
_cell_angle_beta                 82.407(1)
_cell_angle_gamma                79.667(1)
_cell_formula_units_Z            2
_cell_length_a                   12.0670(2)
_cell_length_b                   12.6310(2)
_cell_length_c                   14.3780(3)
_cell_measurement_reflns_used    23048
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     2136.59(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36317
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0075(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         12398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0607P)²+0.2897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                8763
_reflns_number_total             12398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12115h.txt
_cod_data_source_block           compound1_h06adb4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C49.50 H39 Fe N6 O6'
_cod_database_code               7018556
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
Fe1 Fe 0.378256(18) 0.328714(17) 0.754160(15) 0.02143(8) Uani 1 1 d .
O1 O 0.39334(10) 0.46761(8) 0.68924(8) 0.0258(2) Uani 1 1 d .
O2 O 0.39349(9) 0.26645(8) 0.62609(7) 0.0239(2) Uani 1 1 d .
O3 O 0.21032(9) 0.36469(8) 0.75107(8) 0.0249(2) Uani 1 1 d .
O4 O 0.34836(9) 0.18742(8) 0.80899(8) 0.0240(2) Uani 1 1 d .
O5 O 0.36702(9) 0.39334(8) 0.87896(7) 0.0235(2) Uani 1 1 d .
O6 O 0.54195(9) 0.27513(9) 0.76283(7) 0.0235(2) Uani 1 1 d .
N1 N 0.35632(13) 0.83449(11) 0.54439(11) 0.0347(3) Uani 1 1 d .
N2 N 0.34075(15) 0.11432(13) 0.32477(11) 0.0419(4) Uani 1 1 d .
N3 N -0.13807(13) 0.43990(13) 0.59250(11) 0.0383(4) Uani 1 1 d .
N4 N 0.32432(13) -0.19352(11) 0.88226(11) 0.0329(3) Uani 1 1 d .
N5 N 0.30521(14) 0.49700(13) 1.21416(11) 0.0369(4) Uani 1 1 d .
N6 N 0.92154(13) 0.06423(13) 0.80919(12) 0.0386(4) Uani 1 1 d .
C1 C 0.36189(13) 0.49756(12) 0.60870(11) 0.0238(3) Uani 1 1 d .
C2 C 0.35732(13) 0.61501(12) 0.58534(11) 0.0239(3) Uani 1 1 d .
C3 C 0.35103(16) 0.68754(13) 0.65659(12) 0.0309(4) Uani 1 1 d .
H3 H 0.3467 0.6640 0.7204 0.037 Uiso 1 1 calc R
C4 C 0.35120(17) 0.79507(14) 0.63255(13) 0.0366(4) Uani 1 1 d .
H4 H 0.3475 0.8439 0.6818 0.044 Uiso 1 1 calc R
C5 C 0.36180(15) 0.76372(13) 0.47704(12) 0.0302(4) Uani 1 1 d .
H5 H 0.3654 0.7897 0.4139 0.036 Uiso 1 1 calc R
C6 C 0.36261(14) 0.65487(13) 0.49335(12) 0.0270(3) Uani 1 1 d .
H6 H 0.3667 0.6080 0.4426 0.032 Uiso 1 1 calc R
C7 C 0.33669(14) 0.42977(12) 0.54387(11) 0.0263(3) Uani 1 1 d .
H7 H 0.3027 0.4610 0.4909 0.032 Uiso 1 1 calc R
C8 C 0.35938(13) 0.31684(12) 0.55342(11) 0.0230(3) Uani 1 1 d .
C9 C 0.34911(14) 0.24861(13) 0.47349(11) 0.0245(3) Uani 1 1 d .
C10 C 0.36863(16) 0.13748(14) 0.48485(13) 0.0339(4) Uani 1 1 d .
H10 H 0.3849 0.1049 0.5435 0.041 Uiso 1 1 calc R
C11 C 0.36395(19) 0.07468(15) 0.40917(14) 0.0425(5) Uani 1 1 d .
H11 H 0.3781 -0.0013 0.4178 0.051 Uiso 1 1 calc R
C12 C 0.32125(17) 0.22131(15) 0.31536(13) 0.0363(4) Uani 1 1 d .
H12 H 0.3043 0.2517 0.2562 0.044 Uiso 1 1 calc R
C13 C 0.32416(15) 0.29111(14) 0.38656(12) 0.0306(4) Uani 1 1 d .
H13 H 0.3093 0.3668 0.3759 0.037 Uiso 1 1 calc R
C14 C 0.14953(13) 0.29782(13) 0.73133(11) 0.0232(3) Uani 1 1 d .
C15 C 0.04701(13) 0.34512(13) 0.68528(11) 0.0247(3) Uani 1 1 d .
C16 C 0.03178(17) 0.45216(15) 0.65766(16) 0.0429(5) Uani 1 1 d .
H16 H 0.0842 0.4961 0.6699 0.051 Uiso 1 1 calc R
C17 C -0.06111(18) 0.49495(16) 0.61178(16) 0.0466(5) Uani 1 1 d .
H17 H -0.0698 0.5687 0.5931 0.056 Uiso 1 1 calc R
C18 C -0.1224(2) 0.33854(19) 0.61991(19) 0.0640(8) Uani 1 1 d .
H18 H -0.1766 0.2967 0.6073 0.077 Uiso 1 1 calc R
C19 C -0.03263(18) 0.28782(17) 0.66597(18) 0.0545(6) Uani 1 1 d .
H19 H -0.0267 0.2139 0.6839 0.065 Uiso 1 1 calc R
C20 C 0.17432(13) 0.18654(12) 0.74984(11) 0.0256(3) Uani 1 1 d .
H20 H 0.1244 0.1423 0.7333 0.031 Uiso 1 1 calc R
C21 C 0.26967(13) 0.13850(12) 0.79168(10) 0.0224(3) Uani 1 1 d .
C22 C 0.28605(13) 0.02205(12) 0.82062(11) 0.0230(3) Uani 1 1 d .
C23 C 0.39450(14) -0.03067(13) 0.83450(12) 0.0286(4) Uani 1 1 d .
H23 H 0.4574 0.0060 0.8240 0.034 Uiso 1 1 calc R
C24 C 0.40882(15) -0.13768(14) 0.86403(13) 0.0324(4) Uani 1 1 d .
H24 H 0.4834 -0.1734 0.8717 0.039 Uiso 1 1 calc R
C25 C 0.22042(15) -0.14154(14) 0.86852(13) 0.0318(4) Uani 1 1 d .
H25 H 0.1590 -0.1800 0.8806 0.038 Uiso 1 1 calc R
C26 C 0.19713(14) -0.03538(13) 0.83782(12) 0.0281(4) Uani 1 1 d .
H26 H 0.1220 -0.0025 0.8287 0.034 Uiso 1 1 calc R
C27 C 0.43380(13) 0.36721(11) 0.94149(11) 0.0210(3) Uani 1 1 d .
C28 C 0.39126(13) 0.41174(11) 1.03687(11) 0.0212(3) Uani 1 1 d .
C29 C 0.27696(14) 0.45458(14) 1.05897(12) 0.0313(4) Uani 1 1 d .
H29 H 0.2258 0.4562 1.0138 0.038 Uiso 1 1 calc R
C30 C 0.23866(16) 0.49470(16) 1.14716(13) 0.0397(4) Uani 1 1 d .
H30 H 0.1600 0.5225 1.1613 0.048 Uiso 1 1 calc R
C31 C 0.41516(15) 0.45616(13) 1.19187(12) 0.0293(4) Uani 1 1 d .
H31 H 0.4645 0.4572 1.2380 0.035 Uiso 1 1 calc R
C32 C 0.46162(14) 0.41267(12) 1.10622(11) 0.0240(3) Uani 1 1 d .
H32 H 0.5403 0.3838 1.0946 0.029 Uiso 1 1 calc R
C33 C 0.54051(13) 0.30180(12) 0.92553(11) 0.0235(3) Uani 1 1 d .
H33 H 0.5823 0.2839 0.9773 0.028 Uiso 1 1 calc R
C34 C 0.58913(13) 0.26138(12) 0.83844(11) 0.0217(3) Uani 1 1 d .
C35 C 0.70534(13) 0.19400(12) 0.82929(11) 0.0229(3) Uani 1 1 d .
C36 C 0.73519(14) 0.11417(13) 0.76226(12) 0.0267(3) Uani 1 1 d .
H36 H 0.6823 0.1024 0.7221 0.032 Uiso 1 1 calc R
C37 C 0.84288(15) 0.05198(14) 0.75467(13) 0.0333(4) Uani 1 1 d .
H37 H 0.8620 -0.0021 0.7085 0.040 Uiso 1 1 calc R
C38 C 0.89122(15) 0.14053(16) 0.87372(14) 0.0392(4) Uani 1 1 d .
H38 H 0.9455 0.1498 0.9135 0.047 Uiso 1 1 calc R
C39 C 0.78619(14) 0.20686(14) 0.88657(13) 0.0311(4) Uani 1 1 d .
H39 H 0.7696 0.2601 0.9335 0.037 Uiso 1 1 calc R
C40 C 0.13424(19) 0.22324(16) 1.08134(15) 0.0444(5) Uani 1 1 d .
C41 C 0.0901(2) 0.28397(18) 1.00718(16) 0.0538(6) Uani 1 1 d .
H41 H 0.1281 0.2731 0.9452 0.065 Uiso 1 1 calc R
C42 C -0.0079(2) 0.35956(19) 1.02218(19) 0.0625(7) Uani 1 1 d .
H42 H -0.0367 0.3998 0.9705 0.075 Uiso 1 1 calc R
C43 C -0.0643(2) 0.37726(19) 1.1112(2) 0.0620(7) Uani 1 1 d .
H43 H -0.1312 0.4301 1.1215 0.074 Uiso 1 1 calc R
C44 C -0.0222(2) 0.31711(18) 1.18547(18) 0.0575(6) Uani 1 1 d .
H44 H -0.0609 0.3282 1.2472 0.069 Uiso 1 1 calc R
C45 C 0.0762(2) 0.24059(17) 1.17045(15) 0.0479(5) Uani 1 1 d .
H45 H 0.1040 0.1996 1.2221 0.057 Uiso 1 1 calc R
C46 C 0.2420(2) 0.1415(2) 1.06512(17) 0.0599(6) Uani 1 1 d .
H46A H 0.2711 0.1406 0.9982 0.090 Uiso 1 1 calc R
H46B H 0.2263 0.0701 1.0856 0.090 Uiso 1 1 calc R
H46C H 0.2988 0.1608 1.1011 0.090 Uiso 1 1 calc R
C100 C 0.8958(10) 0.0056(7) 0.4508(12) 0.093(4) Uani 0.50 1 d P
C101 C 0.932(2) -0.100(4) 0.497(3) 0.47(4) Uani 0.50 1 d P
C102 C 1.0270(11) -0.0799(7) 0.5347(8) 0.082(3) Uani 0.50 1 d P
C103 C 1.0568(7) -0.1764(8) 0.5955(6) 0.106(3) Uani 0.50 1 d P
C200 C 0.9480(11) 0.0987(13) 0.4200(7) 0.136(8) Uani 0.50 1 d P
C201 C 0.9217(10) -0.024(2) 0.4784(8) 0.127(8) Uani 0.50 1 d P
C202 C 0.9491(14) -0.0914(7) 0.5277(8) 0.085(3) Uani 0.50 1 d P
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 O5 91.76(4) . .
O1 Fe1 O6 98.02(5) . .
O5 Fe1 O6 88.16(4) . .
O1 Fe1 O4 172.76(4) . .
O5 Fe1 O4 93.10(4) . .
O6 Fe1 O4 87.51(4) . .
O1 Fe1 O3 88.93(5) . .
O5 Fe1 O3 92.71(4) . .
O6 Fe1 O3 172.97(4) . .
O4 Fe1 O3 85.48(4) . .
O1 Fe1 O2 86.69(4) . .
O5 Fe1 O2 178.06(4) . .
O6 Fe1 O2 90.90(4) . .
O4 Fe1 O2 88.56(4) . .
O3 Fe1 O2 88.43(4) . .
C1 O1 Fe1 125.68(10) . .
C8 O2 Fe1 125.48(10) . .
C14 O3 Fe1 124.26(10) . .
C21 O4 Fe1 126.23(9) . .
C27 O5 Fe1 127.45(10) . .
C34 O6 Fe1 126.19(10) . .
C5 N1 C4 116.31(14) . .
C12 N2 C11 116.16(15) . .
C18 N3 C17 115.46(16) . .
C24 N4 C25 116.52(14) . .
C31 N5 C30 116.13(15) . .
C38 N6 C37 116.53(15) . .
O1 C1 C7 125.16(14) . .
O1 C1 C2 114.87(13) . .
C7 C1 C2 119.94(14) . .
C3 C2 C6 117.83(15) . .
C3 C2 C1 119.90(14) . .
C6 C2 C1 122.24(14) . .
C4 C3 C2 118.59(16) . .
N1 C4 C3 124.21(16) . .
N1 C5 C6 124.11(16) . .
C5 C6 C2 118.95(15) . .
C1 C7 C8 122.78(14) . .
O2 C8 C7 124.00(14) . .
O2 C8 C9 116.07(13) . .
C7 C8 C9 119.87(14) . .
C10 C9 C13 117.73(15) . .
C10 C9 C8 119.21(14) . .
C13 C9 C8 123.03(14) . .
C11 C10 C9 118.87(16) . .
N2 C11 C10 124.15(17) . .
N2 C12 C13 124.14(16) . .
C9 C13 C12 118.95(15) . .
O3 C14 C20 123.97(14) . .
O3 C14 C15 115.63(13) . .
C20 C14 C15 120.40(14) . .
C19 C15 C16 116.76(15) . .
C19 C15 C14 123.94(15) . .
C16 C15 C14 119.27(15) . .
C15 C16 C17 119.22(18) . .
N3 C17 C16 124.32(18) . .
N3 C18 C19 124.87(19) . .
C15 C19 C18 119.36(18) . .
C21 C20 C14 122.49(14) . .
O4 C21 C20 124.61(14) . .
O4 C21 C22 114.48(13) . .
C20 C21 C22 120.90(14) . .
C26 C22 C23 118.12(14) . .
C26 C22 C21 123.02(14) . .
C23 C22 C21 118.81(14) . .
C24 C23 C22 118.68(15) . .
N4 C24 C23 124.02(16) . .
N4 C25 C26 124.09(16) . .
C25 C26 C22 118.55(15) . .
O5 C27 C33 124.34(14) . .
O5 C27 C28 115.79(13) . .
C33 C27 C28 119.87(13) . .
C29 C28 C32 117.41(15) . .
C29 C28 C27 119.66(14) . .
C32 C28 C27 122.94(14) . .
C30 C29 C28 119.14(16) . .
N5 C30 C29 124.18(18) . .
N5 C31 C32 124.20(16) . .
C31 C32 C28 118.94(15) . .
C34 C33 C27 123.82(14) . .
O6 C34 C33 125.46(14) . .
O6 C34 C35 115.42(14) . .
C33 C34 C35 119.11(13) . .
C39 C35 C36 117.68(15) . .
C39 C35 C34 122.45(14) . .
C36 C35 C34 119.87(13) . .
C37 C36 C35 119.37(15) . .
N6 C37 C36 123.36(16) . .
N6 C38 C39 124.46(16) . .
C38 C39 C35 118.60(16) . .
C45 C40 C41 117.9(2) . .
C45 C40 C46 121.0(2) . .
C41 C40 C46 121.1(2) . .
C42 C41 C40 121.1(2) . .
C43 C42 C41 120.6(2) . .
C42 C43 C44 119.0(2) . .
C43 C44 C45 120.4(2) . .
C40 C45 C44 120.9(2) . .
C201 C100 C101 27(3) . .
C201 C100 C200 113(3) . .
C101 C100 C200 136.3(17) . .
C201 C100 C102 85(3) . 2_756
C101 C100 C102 110.2(18) . 2_756
C200 C100 C102 30.2(5) . 2_756
C201 C100 C202 11(2) . .
C101 C100 C202 17.7(12) . .
C200 C100 C202 124.0(10) . .
C102 C100 C202 95.2(10) 2_756 .
C202 C101 C201 90(5) . .
C202 C101 C102 33(3) . .
C201 C101 C102 85(2) . .
C202 C101 C100 106(6) . .
C201 C101 C100 16.4(14) . .
C102 C101 C100 100(3) . .
C202 C101 C200 23(3) . 2_756
C201 C101 C200 97(2) . 2_756
C102 C101 C200 16.3(9) . 2_756
C100 C101 C200 113(2) . 2_756
C200 C102 C202 119(2) 2_756 .
C200 C102 C101 133(3) 2_756 .
C202 C102 C101 17.2(16) . .
C200 C102 C100 74(2) 2_756 2_756
C202 C102 C100 149.1(11) . 2_756
C101 C102 C100 149(3) . 2_756
C200 C102 C103 36.9(17) 2_756 .
C202 C102 C103 96.4(10) . .
C101 C102 C103 104(2) . .
C100 C102 C103 106.7(13) 2_756 .
C200 C102 C201 96(2) 2_756 2_756
C202 C102 C201 129.7(12) . 2_756
C101 C102 C201 126(3) . 2_756
C100 C102 C201 23.2(6) 2_756 2_756
C103 C102 C201 129.8(13) . 2_756
C200 C102 C201 151.7(14) 2_756 .
C202 C102 C201 42.1(10) . .
C101 C102 C201 36(3) . .
C100 C102 C201 113.1(11) 2_756 .
C103 C102 C201 138.4(13) . .
C201 C102 C201 90.3(8) 2_756 .
C200 C103 C102 27.7(10) 2_756 .
C200 C103 C202 53.8(11) 2_756 .
C102 C103 C202 31.7(5) . .
C102 C200 C103 115(3) 2_756 2_756
C102 C200 C100 76.1(18) 2_756 .
C103 C200 C100 151.7(13) 2_756 .
C102 C200 C202 34.9(13) 2_756 2_756
C103 C200 C202 94.6(16) 2_756 2_756
C100 C200 C202 106.3(9) . 2_756
C102 C200 C201 59.0(17) 2_756 .
C103 C200 C201 161.1(11) 2_756 .
C100 C200 C201 18.2(7) . .
C202 C200 C201 88.0(7) 2_756 .
C102 C200 C101 30.9(19) 2_756 2_756
C103 C200 C101 92(2) 2_756 2_756
C100 C200 C101 105.6(19) . 2_756
C202 C200 C101 8.0(8) 2_756 2_756
C201 C200 C101 87.6(16) . 2_756
C100 C201 C101 137(4) . .
C100 C201 C202 163(3) . .
C101 C201 C202 29(2) . .
C100 C201 C102 72(3) . 2_756
C101 C201 C102 148(3) . 2_756
C202 C201 C102 124.1(10) . 2_756
C100 C201 C102 159(3) . .
C101 C201 C102 59(2) . .
C202 C201 C102 36.7(8) . .
C102 C201 C102 89.7(8) 2_756 .
C100 C201 C200 48(2) . .
C101 C201 C200 160(2) . .
C202 C201 C200 148.1(13) . .
C102 C201 C200 25.2(8) 2_756 .
C102 C201 C200 111.8(11) . .
C101 C202 C102 130(4) . .
C101 C202 C201 61(6) . .
C102 C202 C201 101.2(14) . .
C101 C202 C200 149(4) . 2_756
C102 C202 C200 26.1(9) . 2_756
C201 C202 C200 123.9(15) . 2_756
C101 C202 C100 56(6) . .
C102 C202 C100 106.9(11) . .
C201 C202 C100 5.8(11) . .
C200 C202 C100 129.7(11) 2_756 .
C101 C202 C103 131(5) . .
C102 C202 C103 51.9(9) . .
C201 C202 C103 152.9(14) . .
C200 C202 C103 31.7(7) 2_756 .
C100 C202 C103 158.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.9773(11) .
Fe1 O5 1.9819(11) .
Fe1 O6 1.9883(11) .
Fe1 O4 1.9925(11) .
Fe1 O3 2.0017(11) .
Fe1 O2 2.0069(11) .
O1 C1 1.2864(18) .
O2 C8 1.2760(17) .
O3 C14 1.2768(18) .
O4 C21 1.2774(18) .
O5 C27 1.2794(17) .
O6 C34 1.2837(17) .
N1 C5 1.333(2) .
N1 C4 1.339(2) .
N2 C12 1.333(2) .
N2 C11 1.337(2) .
N3 C18 1.311(3) .
N3 C17 1.319(3) .
N4 C24 1.333(2) .
N4 C25 1.342(2) .
N5 C31 1.336(2) .
N5 C30 1.337(2) .
N6 C38 1.336(2) .
N6 C37 1.341(2) .
C1 C7 1.390(2) .
C1 C2 1.500(2) .
C2 C3 1.389(2) .
C2 C6 1.392(2) .
C3 C4 1.387(2) .
C5 C6 1.383(2) .
C7 C8 1.408(2) .
C8 C9 1.497(2) .
C9 C10 1.387(2) .
C9 C13 1.387(2) .
C10 C11 1.387(2) .
C12 C13 1.388(2) .
C14 C20 1.405(2) .
C14 C15 1.498(2) .
C15 C19 1.364(2) .
C15 C16 1.380(2) .
C16 C17 1.390(3) .
C18 C19 1.388(3) .
C20 C21 1.398(2) .
C21 C22 1.497(2) .
C22 C26 1.390(2) .
C22 C23 1.393(2) .
C23 C24 1.387(2) .
C25 C26 1.385(2) .
C27 C33 1.397(2) .
C27 C28 1.496(2) .
C28 C29 1.388(2) .
C28 C32 1.394(2) .
C29 C30 1.377(3) .
C31 C32 1.378(2) .
C33 C34 1.388(2) .
C34 C35 1.497(2) .
C35 C39 1.392(2) .
C35 C36 1.392(2) .
C36 C37 1.386(2) .
C38 C39 1.383(2) .
C40 C45 1.383(3) .
C40 C41 1.393(3) .
C40 C46 1.507(3) .
C41 C42 1.379(3) .
C42 C43 1.375(4) .
C43 C44 1.382(3) .
C44 C45 1.389(3) .
C100 C201 0.610(17) .
C100 C101 1.48(6) .
C100 C200 1.46(2) .
C100 C102 1.474(19) 2_756
C100 C202 1.710(17) .
C101 C202 0.54(4) .
C101 C201 0.97(6) .
C101 C102 1.40(3) .
C101 C200 2.00(4) 2_756
C102 C200 0.765(12) 2_756
C102 C202 0.995(14) .
C102 C100 1.474(19) 2_756
C102 C103 1.488(12) .
C102 C201 1.54(2) 2_756
C102 C201 1.634(18) .
C103 C200 0.990(16) 2_756
C103 C202 1.880(17) .
C200 C102 0.765(12) 2_756
C200 C103 0.990(16) 2_756
C200 C202 1.52(2) 2_756
C200 C201 1.79(3) .
C200 C101 2.00(4) 2_756
C201 C202 1.117(18) .
C201 C102 1.54(2) 2_756
C202 C200 1.52(2) 2_756
