#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511759.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_4511759
loop_
_publ_author_name
'Botezat, Olga'
'van Leusen, Jan'
'Kravtsov, Victor Ch.'
'Filippova, Irina G.'
'Hauser, Jürg'
'Speldrich, Manfred'
'Hermann, Raphaël P.'
'Krämer, Karl W.'
'Liu, Shi-Xia'
'Decurtins, Silvio'
'Kögerler, Paul'
'Baca, Svetlana G.'
_publ_section_title
;
 Interpenetrated (8,3)-c and (10,3)-b Metal--Organic Frameworks Based on
 {FeIII3} and {FeIII2CoII} Pivalate Spin Clusters
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4721
_journal_paper_doi               10.1021/cg5008236
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C80 H126 Co2 Fe4 N6 O26'
_chemical_formula_weight         1929.13
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.291(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5845(7)
_cell_length_b                   24.5597(7)
_cell_length_c                   19.0518(7)
_cell_measurement_reflns_used    11489
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.1680
_cell_measurement_theta_min      1.6470
_cell_volume                     11547.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'superNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61440
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         64563
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.95503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr  6 2011,09:17:13)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.2378
_exptl_crystal_size_mid          0.0524
_exptl_crystal_size_min          0.0362
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         11941
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0667
_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)+(0.1249P)²+15.4144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                8726
_reflns_number_total             11941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5008236_si_003.cif
_cod_data_source_block           11sd037c4c_0.3
_cod_depositor_comments
'Adding full bibliography for 4511759--4511760.cif.'
_cod_original_cell_volume        11547.4(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4511759
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
C11 C 0.19699(18) 0.36695(17) 0.8868(2) 0.0385(10) Uani 1 1 d .
C1A C 0.0159(3) 0.4090(3) 0.7070(5) 0.0356(18) Uani 0.50 1 d P
C2A C 0.03798(11) 0.33745(11) 0.78722(15) 0.0347(18) Uani 0.50 1 d P
H1A H 0.0241 0.4459 0.6839 0.042 Uiso 0.50 1 d PR
H2A H 0.0638 0.3105 0.8130 0.042 Uiso 0.50 1 d PR
C1B C -0.03689(11) 0.40909(11) 0.71459(15) 0.0386(19) Uani 0.50 1 d PR
C2B C -0.01506(11) 0.33753(11) 0.79489(15) 0.0378(19) Uani 0.50 1 d PR
H1B H -0.0599 0.4401 0.6986 0.045 Uiso 0.50 1 d PR
H2B H -0.0240 0.3200 0.8374 0.045 Uiso 0.50 1 d PR
C26 C 0.14996(11) 0.25182(11) 0.70217(15) 0.0422(10) Uani 1 1 d R
C9 C 0.35887(11) 0.42092(11) 0.91794(15) 0.0457(11) Uani 1 1 d R
H9 H 0.3463 0.3870 0.9311 0.055 Uiso 1 1 calc R
C17 C 0.1573(2) 0.54806(18) 0.7543(3) 0.0475(11) Uani 1 1 d .
C21 C 0.10872(17) 0.37268(19) 0.5650(2) 0.0406(10) Uani 1 1 d .
C16 C 0.17112(16) 0.48828(16) 0.7601(2) 0.0326(9) Uani 1 1 d .
C4 C 0.25342(18) 0.2281(2) 0.5646(2) 0.0445(11) Uani 1 1 d .
H4 H 0.2562 0.2115 0.6105 0.053 Uiso 1 1 calc R
C36 C 0.32424(17) 0.30622(17) 0.7601(2) 0.0379(10) Uani 1 1 d .
C37 C 0.3756(2) 0.2730(2) 0.7870(3) 0.0552(13) Uani 1 1 d .
C8 C 0.40847(17) 0.4408(2) 0.9593(3) 0.0463(11) Uani 1 1 d .
H8 H 0.4294 0.4207 0.9996 0.056 Uiso 1 1 calc R
C10 C 0.48001(18) 0.5135(2) 0.9791(3) 0.0507(12) Uani 1 1 d .
H10 H 0.4856 0.5512 0.9730 0.061 Uiso 1 1 calc R
C3 C 0.23384(18) 0.3018(2) 0.4896(2) 0.0437(11) Uani 1 1 d .
H3 H 0.2225 0.3385 0.4807 0.052 Uiso 1 1 calc R
C12 C 0.1946(3) 0.3566(4) 0.9650(3) 0.091(2) Uani 1 1 d .
C6 C 0.39375(19) 0.5193(2) 0.8840(3) 0.0524(12) Uani 1 1 d .
H6 H 0.4039 0.5545 0.8715 0.063 Uiso 1 1 calc R
C32 C 0.3232(3) 0.4605(2) 0.6019(3) 0.0685(16) Uani 1 1 d .
C22 C 0.0698(2) 0.3914(3) 0.4938(3) 0.077(2) Uani 1 1 d .
C5 C 0.34540(19) 0.49651(19) 0.8455(3) 0.0485(12) Uani 1 1 d .
H5 H 0.3231 0.5165 0.8062 0.058 Uiso 1 1 calc R
C39 C 0.4236(3) 0.3130(4) 0.8036(7) 0.153(5) Uani 1 1 d .
H39A H 0.4215 0.3361 0.7611 0.230 Uiso 1 1 calc R
H39B H 0.4577 0.2925 0.8151 0.230 Uiso 1 1 calc R
H39C H 0.4222 0.3357 0.8453 0.230 Uiso 1 1 calc R
C20 C 0.1887(2) 0.5777(2) 0.8225(3) 0.0648(15) Uani 1 1 d .
H20A H 0.2277 0.5726 0.8286 0.097 Uiso 1 1 calc R
H20B H 0.1787 0.5629 0.8649 0.097 Uiso 1 1 calc R
H20C H 0.1801 0.6166 0.8179 0.097 Uiso 1 1 calc R
C31 C 0.28943(19) 0.4264(2) 0.6422(3) 0.0476(11) Uani 1 1 d .
C23 C 0.0768(3) 0.3601(3) 0.4296(3) 0.090(2) Uani 1 1 d .
H23A H 0.0548 0.3767 0.3848 0.135 Uiso 1 1 calc R
H23B H 0.0651 0.3223 0.4327 0.135 Uiso 1 1 calc R
H23C H 0.1150 0.3606 0.4293 0.135 Uiso 1 1 calc R
C35 C 0.3355(3) 0.5164(3) 0.6349(4) 0.086(2) Uani 1 1 d .
H35A H 0.3557 0.5129 0.6861 0.128 Uiso 1 1 calc R
H35B H 0.3015 0.5359 0.6316 0.128 Uiso 1 1 calc R
H35C H 0.3573 0.5367 0.6085 0.128 Uiso 1 1 calc R
C40 C 0.3734(5) 0.2431(5) 0.8523(6) 0.171(6) Uani 1 1 d .
H40A H 0.3504 0.2109 0.8386 0.257 Uiso 1 1 calc R
H40B H 0.3583 0.2667 0.8836 0.257 Uiso 1 1 calc R
H40C H 0.4101 0.2318 0.8787 0.257 Uiso 1 1 calc R
C18 C 0.0974(2) 0.5574(2) 0.7450(5) 0.085(2) Uani 1 1 d .
H18A H 0.0872 0.5433 0.7876 0.127 Uiso 1 1 calc R
H18B H 0.0766 0.5385 0.7013 0.127 Uiso 1 1 calc R
H18C H 0.0896 0.5965 0.7401 0.127 Uiso 1 1 calc R
C15 C 0.1565(6) 0.4037(9) 0.9787(6) 0.275(11) Uani 1 1 d U
H15A H 0.1260 0.4082 0.9355 0.330 Uiso 1 1 calc R
H15B H 0.1771 0.4378 0.9886 0.330 Uiso 1 1 calc R
H15C H 0.1428 0.3944 1.0206 0.330 Uiso 1 1 calc R
C27 C 0.1403(3) 0.1936(2) 0.7277(4) 0.087(2) Uani 1 1 d .
C34 C 0.3758(4) 0.4302(4) 0.6097(8) 0.166(6) Uani 1 1 d .
H34A H 0.3944 0.4262 0.6614 0.250 Uiso 1 1 calc R
H34B H 0.3989 0.4506 0.5853 0.250 Uiso 1 1 calc R
H34C H 0.3682 0.3941 0.5874 0.250 Uiso 1 1 calc R
C14 C 0.2460(4) 0.3642(4) 1.0192(4) 0.118(3) Uani 1 1 d .
H14A H 0.2719 0.3367 1.0122 0.176 Uiso 1 1 calc R
H14B H 0.2405 0.3604 1.0679 0.176 Uiso 1 1 calc R
H14C H 0.2601 0.4006 1.0139 0.176 Uiso 1 1 calc R
C28 C 0.0812(4) 0.1809(4) 0.6995(9) 0.202(8) Uani 1 1 d .
H28A H 0.0598 0.2116 0.7096 0.304 Uiso 1 1 calc R
H28B H 0.0725 0.1482 0.7236 0.304 Uiso 1 1 calc R
H28C H 0.0726 0.1747 0.6469 0.304 Uiso 1 1 calc R
C29 C 0.1436(8) 0.1952(4) 0.8090(6) 0.197(7) Uani 1 1 d .
H29A H 0.1091 0.2084 0.8158 0.295 Uiso 1 1 calc R
H29B H 0.1728 0.2198 0.8336 0.295 Uiso 1 1 calc R
H29C H 0.1509 0.1586 0.8295 0.295 Uiso 1 1 calc R
C33 C 0.2948(5) 0.4650(4) 0.5233(4) 0.145(5) Uani 1 1 d .
H33A H 0.3127 0.4928 0.5008 0.218 Uiso 1 1 calc R
H33B H 0.2570 0.4754 0.5178 0.218 Uiso 1 1 calc R
H33C H 0.2961 0.4299 0.4996 0.218 Uiso 1 1 calc R
C38 C 0.3854(3) 0.2350(3) 0.7275(4) 0.104(3) Uani 1 1 d .
H38A H 0.3833 0.2561 0.6832 0.156 Uiso 1 1 calc R
H38B H 0.3578 0.2064 0.7172 0.156 Uiso 1 1 calc R
H38C H 0.4214 0.2184 0.7443 0.156 Uiso 1 1 calc R
C19 C 0.1766(4) 0.5697(3) 0.6903(4) 0.094(2) Uani 1 1 d .
H19A H 0.2158 0.5642 0.7000 0.141 Uiso 1 1 calc R
H19B H 0.1684 0.6086 0.6840 0.141 Uiso 1 1 calc R
H19C H 0.1581 0.5501 0.6459 0.141 Uiso 1 1 calc R
C24 C 0.0867(7) 0.4509(4) 0.4846(5) 0.220(9) Uani 1 1 d .
H24A H 0.0732 0.4746 0.5174 0.330 Uiso 1 1 calc R
H24B H 0.0713 0.4625 0.4342 0.330 Uiso 1 1 calc R
H24C H 0.1263 0.4533 0.4965 0.330 Uiso 1 1 calc R
C25 C 0.0124(3) 0.3893(8) 0.4993(5) 0.246(10) Uani 1 1 d .
H25A H 0.0095 0.4091 0.5428 0.369 Uiso 1 1 calc R
H25B H 0.0017 0.3512 0.5027 0.369 Uiso 1 1 calc R
H25C H -0.0116 0.4061 0.4560 0.369 Uiso 1 1 calc R
C30 C 0.1744(4) 0.1519(3) 0.7066(6) 0.118(3) Uani 1 1 d .
H30A H 0.2125 0.1588 0.7315 0.177 Uiso 1 1 calc R
H30B H 0.1695 0.1531 0.6538 0.177 Uiso 1 1 calc R
H30C H 0.1640 0.1158 0.7204 0.177 Uiso 1 1 calc R
C13 C 0.1655(7) 0.3076(8) 0.9662(6) 0.298(12) Uani 1 1 d U
H13A H 0.1375 0.3035 0.9201 0.358 Uiso 1 1 d R
H13B H 0.1485 0.3074 1.0067 0.358 Uiso 1 1 d R
H13C H 0.1912 0.2774 0.9719 0.358 Uiso 1 1 d R
N1 N 0.05206(13) 0.37355(13) 0.74158(18) 0.0328(7) Uani 1 1 d .
N2 N 0.32843(14) 0.44735(15) 0.8610(2) 0.0412(8) Uani 1 1 d .
C7 C 0.42697(18) 0.4912(2) 0.9404(3) 0.0493(12) Uani 1 1 d .
N3 N 0.23728(14) 0.27981(15) 0.5545(2) 0.0405(8) Uani 1 1 d .
O4 O 0.15401(12) 0.36285(14) 0.83922(16) 0.0446(8) Uani 1 1 d .
O2 O 0.13333(11) 0.45380(12) 0.74066(18) 0.0427(7) Uani 1 1 d .
O5 O 0.24216(12) 0.38046(13) 0.87697(16) 0.0443(7) Uani 1 1 d .
O6 O 0.09524(11) 0.38197(13) 0.62246(16) 0.0432(7) Uani 1 1 d .
O3 O 0.22044(12) 0.47616(12) 0.78356(18) 0.0445(7) Uani 1 1 d .
O13 O 0.31671(12) 0.34362(13) 0.80090(18) 0.0488(8) Uani 1 1 d .
O9 O 0.18340(13) 0.25812(12) 0.66564(18) 0.0472(8) Uani 1 1 d .
O8 O 0.12283(12) 0.28851(12) 0.72135(18) 0.0428(7) Uani 1 1 d .
O12 O 0.29272(13) 0.29424(13) 0.70037(17) 0.0482(8) Uani 1 1 d .
O10 O 0.26206(14) 0.38765(13) 0.60748(17) 0.0488(8) Uani 1 1 d .
O1 O 0.20584(10) 0.36854(10) 0.71938(14) 0.0301(6) Uani 1 1 d .
O7 O 0.15270(12) 0.35118(14) 0.56212(16) 0.0487(8) Uani 1 1 d .
O11 O 0.29485(13) 0.43759(14) 0.70741(18) 0.0525(9) Uani 1 1 d .
Fe1 Fe 0.13459(2) 0.37108(2) 0.72886(3) 0.02981(16) Uani 0.67 1 d P
Co1 Co 0.13459(2) 0.37108(2) 0.72886(3) 0.02981(16) Uani 0.33 1 d P
Fe2 Fe 0.26159(2) 0.40516(2) 0.78471(3) 0.03466(17) Uani 0.67 1 d P
Co2 Co 0.26159(2) 0.40516(2) 0.78471(3) 0.03466(17) Uani 0.33 1 d P
Fe3 Fe 0.21988(2) 0.32734(2) 0.64172(3) 0.03559(17) Uani 0.67 1 d P
Co3 Co 0.21988(2) 0.32734(2) 0.64172(3) 0.03559(17) Uani 0.33 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'
Co Co 0.3494 0.9721 '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
O4 C11 O5 125.9(4) . .
O4 C11 C12 116.6(4) . .
O5 C11 C12 117.5(4) . .
N1 C1A C1B 121.4(6) . .
N1 C1A C1B 57.5(4) . 2_556
C1B C1A C1B 89.9(5) . 2_556
N1 C1A C2B 49.5(3) . 2_556
C1B C1A C2B 89.8(4) . 2_556
C1B C1A C2B 91.3(4) 2_556 2_556
N1 C1A C1A 88.5(6) . 2_556
C1B C1A C1A 46.0(3) . 2_556
C1B C1A C1A 43.9(4) 2_556 2_556
C2B C1A C1A 90.6(3) 2_556 2_556
N1 C2A C2B 119.59(18) . .
N1 C2A C2B 55.53(19) . 2_556
C2B C2A C2B 89.2(2) . 2_556
N1 C2A C1B 48.62(19) . 2_556
C2B C2A C1B 89.41(17) . 2_556
C2B C2A C1B 88.77(18) 2_556 2_556
N1 C1B C1A 120.8(4) 2_556 .
N1 C1B C1A 56.1(4) 2_556 2_556
C1A C1B C1A 90.1(5) . 2_556
N1 C1B C2A 49.7(2) 2_556 2_556
C1A C1B C2A 90.4(4) . 2_556
C1A C1B C2A 91.0(4) 2_556 2_556
N1 C1B C1B 87.5(2) 2_556 2_556
C1A C1B C1B 46.1(4) . 2_556
C1A C1B C1B 44.0(3) 2_556 2_556
C2A C1B C1B 91.17(18) 2_556 2_556
N1 C2B C2A 121.00(18) 2_556 .
N1 C2B C2A 56.1(2) 2_556 2_556
C2A C2B C2A 90.8(2) . 2_556
N1 C2B C1A 47.9(3) 2_556 2_556
C2A C2B C1A 90.4(3) . 2_556
C2A C2B C1A 88.9(3) 2_556 2_556
O9 C26 O8 126.1(3) . .
O9 C26 C27 118.6(3) . .
O8 C26 C27 115.2(3) . .
N2 C9 C8 122.8(3) . .
C16 C17 C18 111.6(4) . .
C16 C17 C20 110.0(4) . .
C18 C17 C20 108.6(5) . .
C16 C17 C19 106.1(4) . .
C18 C17 C19 112.7(5) . .
C20 C17 C19 107.8(5) . .
O6 C21 O7 124.8(4) . .
O6 C21 C22 117.1(4) . .
O7 C21 C22 118.0(4) . .
O3 C16 O2 124.3(4) . .
O3 C16 C17 116.8(4) . .
O2 C16 C17 118.9(4) . .
N3 C4 C3 121.7(4) . 7_556
O12 C36 O13 125.0(4) . .
O12 C36 C37 118.5(4) . .
O13 C36 C37 116.5(4) . .
C40 C37 C36 109.5(5) . .
C40 C37 C39 110.7(8) . .
C36 C37 C39 107.4(5) . .
C40 C37 C38 112.0(7) . .
C36 C37 C38 111.9(5) . .
C39 C37 C38 105.2(6) . .
C9 C8 C7 118.8(4) . .
C10 C10 C7 126.3(6) 5_667 .
N3 C3 C4 120.7(5) . 7_556
C13 C12 C14 118.6(9) . .
C13 C12 C11 108.2(7) . .
C14 C12 C11 114.2(6) . .
C13 C12 C15 105.6(12) . .
C14 C12 C15 105.7(8) . .
C11 C12 C15 103.0(7) . .
C7 C6 C5 119.7(5) . .
C33 C32 C35 110.2(6) . .
C33 C32 C34 108.7(8) . .
C35 C32 C34 109.0(7) . .
C33 C32 C31 110.6(6) . .
C35 C32 C31 111.7(5) . .
C34 C32 C31 106.5(5) . .
C23 C22 C25 111.7(8) . .
C23 C22 C21 112.4(5) . .
C25 C22 C21 110.4(6) . .
C23 C22 C24 107.2(7) . .
C25 C22 C24 110.5(10) . .
C21 C22 C24 104.4(6) . .
N2 C5 C6 123.0(5) . .
O11 C31 O10 126.3(4) . .
O11 C31 C32 116.5(5) . .
O10 C31 C32 117.1(5) . .
C30 C27 C28 111.9(7) . .
C30 C27 C29 114.7(8) . .
C28 C27 C29 98.6(10) . .
C30 C27 C26 113.6(5) . .
C28 C27 C26 107.9(7) . .
C29 C27 C26 108.8(6) . .
C1A N1 C1B 66.3(4) . 2_556
C1A N1 C2B 82.6(4) . 2_556
C1B N1 C2B 118.1(3) 2_556 2_556
C1A N1 C2A 119.0(4) . .
C1B N1 C2A 81.72(18) 2_556 .
C2B N1 C2A 68.4(3) 2_556 .
C1A N1 Fe1 122.3(4) . .
C1B N1 Fe1 122.4(2) 2_556 .
C2B N1 Fe1 119.5(2) 2_556 .
C2A N1 Fe1 118.7(2) . .
C9 N2 C5 117.8(4) . .
C9 N2 Fe2 119.9(3) . .
C5 N2 Fe2 121.4(3) . .
C6 C7 C8 117.7(4) . .
C6 C7 C10 120.4(5) . .
C8 C7 C10 121.9(5) . .
C3 N3 C4 117.6(4) . .
C3 N3 Fe3 121.1(3) . .
C4 N3 Fe3 121.3(3) . .
C11 O4 Fe1 132.8(3) . .
C16 O2 Fe1 131.6(3) . .
C11 O5 Fe2 130.3(3) . .
C21 O6 Fe1 132.1(3) . .
C16 O3 Fe2 132.4(3) . .
C36 O13 Fe2 131.7(3) . .
C26 O9 Fe3 130.4(2) . .
C26 O8 Fe1 130.6(2) . .
C36 O12 Fe3 132.5(3) . .
C31 O10 Fe3 130.4(3) . .
Fe2 O1 Fe1 120.79(14) . .
Fe2 O1 Fe3 120.58(14) . .
Fe1 O1 Fe3 118.63(13) . .
C21 O7 Fe3 132.2(3) . .
C31 O11 Fe2 132.4(3) . .
O1 Fe1 O6 98.43(11) . .
O1 Fe1 O4 96.72(12) . .
O6 Fe1 O4 164.78(12) . .
O1 Fe1 O2 95.01(11) . .
O6 Fe1 O2 87.76(13) . .
O4 Fe1 O2 89.52(13) . .
O1 Fe1 O8 95.09(11) . .
O6 Fe1 O8 92.04(13) . .
O4 Fe1 O8 88.01(13) . .
O2 Fe1 O8 169.82(11) . .
O1 Fe1 N1 179.13(13) . .
O6 Fe1 N1 82.41(12) . .
O4 Fe1 N1 82.44(12) . .
O2 Fe1 N1 85.22(12) . .
O8 Fe1 N1 84.66(12) . .
O1 Fe2 O3 95.97(12) . .
O1 Fe2 O13 96.94(12) . .
O3 Fe2 O13 167.07(12) . .
O1 Fe2 O5 96.58(12) . .
O3 Fe2 O5 91.21(13) . .
O13 Fe2 O5 88.01(14) . .
O1 Fe2 O11 95.61(12) . .
O3 Fe2 O11 88.33(14) . .
O13 Fe2 O11 89.72(15) . .
O5 Fe2 O11 167.78(13) . .
O1 Fe2 N2 178.89(13) . .
O3 Fe2 N2 85.00(13) . .
O13 Fe2 N2 82.08(13) . .
O5 Fe2 N2 83.92(13) . .
O11 Fe2 N2 83.88(14) . .
O1 Fe3 O10 94.99(12) . .
O1 Fe3 O9 94.46(12) . .
O10 Fe3 O9 170.16(12) . .
O1 Fe3 O7 97.44(12) . .
O10 Fe3 O7 88.12(14) . .
O9 Fe3 O7 93.38(14) . .
O1 Fe3 O12 96.72(12) . .
O10 Fe3 O12 88.91(14) . .
O9 Fe3 O12 87.26(14) . .
O7 Fe3 O12 165.73(12) . .
O1 Fe3 N3 178.95(13) . .
O10 Fe3 N3 85.01(13) . .
O9 Fe3 N3 85.50(13) . .
O7 Fe3 N3 83.61(13) . .
O12 Fe3 N3 82.23(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 O4 1.231(5) .
C11 O5 1.263(5) .
C11 C12 1.527(7) .
C1A N1 1.313(9) .
C1A C1B 1.397(8) .
C1A C1B 1.448(9) 2_556
C1A C2B 1.755(8) 2_556
C1A C1A 2.014(16) 2_556
C2A N1 1.355(4) .
C2A C2B 1.4027 .
C2A C2B 1.519(6) 2_556
C2A C1B 1.7599 2_556
C1B N1 1.335(4) 2_556
C1B C1A 1.448(9) 2_556
C1B C2A 1.7599 2_556
C1B C1B 2.010(5) 2_556
C2B N1 1.347(4) 2_556
C2B C2A 1.519(6) 2_556
C2B C1A 1.755(8) 2_556
C26 O9 1.247(4) .
C26 O8 1.249(4) .
C26 C27 1.552(7) .
C9 N2 1.326(5) .
C9 C8 1.394(5) .
C17 C16 1.508(6) .
C17 C18 1.512(7) .
C17 C20 1.521(7) .
C17 C19 1.528(8) .
C21 O6 1.252(5) .
C21 O7 1.257(5) .
C21 C22 1.527(7) .
C16 O3 1.258(5) .
C16 O2 1.265(5) .
C4 N3 1.333(6) .
C4 C3 1.375(6) 7_556
C36 O12 1.244(5) .
C36 O13 1.251(5) .
C36 C37 1.517(6) .
C37 C40 1.457(10) .
C37 C39 1.538(9) .
C37 C38 1.539(8) .
C8 C7 1.404(7) .
C10 C10 1.299(10) 5_667
C10 C7 1.469(6) .
C3 N3 1.330(6) .
C3 C4 1.375(6) 7_556
C12 C13 1.419(13) .
C12 C14 1.453(10) .
C12 C15 1.579(15) .
C6 C7 1.368(7) .
C6 C5 1.380(6) .
C32 C33 1.485(10) .
C32 C35 1.507(9) .
C32 C34 1.511(10) .
C32 C31 1.546(7) .
C22 C23 1.495(9) .
C22 C25 1.500(10) .
C22 C24 1.547(14) .
C5 N2 1.342(6) .
C31 O11 1.244(6) .
C31 O10 1.260(6) .
C27 C30 1.470(9) .
C27 C28 1.498(12) .
C27 C29 1.528(11) .
N1 C1B 1.335(4) 2_556
N1 C2B 1.347(4) 2_556
N1 Fe1 2.189(3) .
N2 Fe2 2.191(4) .
N3 Fe3 2.171(3) .
O4 Fe1 2.039(3) .
O2 Fe1 2.045(3) .
O5 Fe2 2.041(3) .
O6 Fe1 2.029(3) .
O3 Fe2 2.034(3) .
O13 Fe2 2.034(3) .
O9 Fe3 2.048(3) .
O8 Fe1 2.050(3) .
O12 Fe3 2.070(3) .
O10 Fe3 2.038(3) .
O1 Fe2 1.859(3) .
O1 Fe1 1.880(3) .
O1 Fe3 1.903(3) .
O7 Fe3 2.055(3) .
O11 Fe2 2.046(3) .
