#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:28:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179897 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/93/7019314.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_7019314
loop_
_publ_author_name
'Prasad, Thazhe Kootteri'
'Poneti, Giordano'
'Sorace, Lorenzo'
'Rodriguez-Douton, Maria Jesus'
'Barra, Anne-Laure'
'Neugebauer, Petr'
'Costantino, Luca'
'Sessoli, Roberta'
'Cornia, Andrea'
_publ_section_title
;
 Magnetic and optical bistability in tetrairon(iii) single molecule
 magnets functionalized with azobenzene groups.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8368
_journal_page_last               8378
_journal_paper_doi               10.1039/c2dt30172e
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        synthesis
_chemical_formula_iupac          '[C98 H144 Fe4 N4 O18]'
_chemical_formula_moiety         'C98 H144 Fe4 N4 O18'
_chemical_formula_sum            'C98 H144 Fe4 N4 O18'
_chemical_formula_weight         1889.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 108.327(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0538(11)
_cell_length_b                   22.4461(11)
_cell_length_c                   23.9573(10)
_cell_measurement_reflns_used    5281
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.85
_cell_measurement_theta_min      2.81
_cell_volume                     10236.9(9)
_computing_cell_refinement       'Bruker-Nonius X8APEX package'
_computing_data_collection       'Bruker-Nonius X8APEX package'
_computing_data_reduction        'Bruker-Nonius X8APEX package'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
"'WINGX publication routines v1.80.05 (Farrugia, 1999)'"
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8APEX four-circle diffractometer'
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39935
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_correction_T_min  0.7988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker Nonius area detector scaling
and absorption correction - V2.10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8978
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0514
_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)+(0.0723P)²+5.6108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                5868
_reflns_number_total             8978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30172e.txt
_cod_data_source_block           fe4azoph_1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7019314
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.23118(3) 0.2500 0.03035(19) Uani 1 2 d S . .
Fe2 Fe 0.5000 0.09377(3) 0.2500 0.0364(2) Uani 1 2 d S . .
Fe3 Fe 0.50525(3) 0.30037(2) 0.36202(2) 0.03250(16) Uani 1 1 d . . .
O1 O 0.56115(12) 0.16217(9) 0.28341(10) 0.0330(6) Uani 1 1 d . . .
O2 O 0.55752(12) 0.24767(9) 0.19864(10) 0.0315(5) Uani 1 1 d . . .
O3 O 0.56369(12) 0.28256(9) 0.31164(9) 0.0301(5) Uani 1 1 d . . .
O4 O 0.44768(13) 0.08531(10) 0.30870(11) 0.0405(6) Uani 1 1 d . A .
O5 O 0.56593(13) 0.03361(10) 0.29898(12) 0.0438(6) Uani 1 1 d . A .
O6 O 0.43918(13) 0.30207(12) 0.40891(11) 0.0446(7) Uani 1 1 d . . .
O7 O 0.55804(13) 0.23909(11) 0.41875(11) 0.0432(6) Uani 1 1 d . . .
O8 O 0.45236(12) 0.37090(9) 0.31947(10) 0.0345(6) Uani 1 1 d . . .
O9 O 0.57319(13) 0.35959(11) 0.41013(11) 0.0420(6) Uani 1 1 d . B .
C1 C 0.63485(19) 0.16694(14) 0.29660(16) 0.0386(9) Uani 1 1 d . . .
H1A H 0.6505 0.1390 0.2713 0.046 Uiso 1 1 calc R . .
H1B H 0.6577 0.1549 0.3380 0.046 Uiso 1 1 calc R . .
C2 C 0.63144(18) 0.24885(16) 0.22201(15) 0.0373(9) Uani 1 1 d . . .
H2A H 0.6481 0.2896 0.2177 0.045 Uiso 1 1 calc R . .
H2B H 0.6513 0.2215 0.1989 0.045 Uiso 1 1 calc R . .
C3 C 0.63735(18) 0.27551(15) 0.32769(15) 0.0347(8) Uani 1 1 d . . .
H3A H 0.6553 0.2615 0.3689 0.042 Uiso 1 1 calc R . .
H3B H 0.6591 0.3147 0.3255 0.042 Uiso 1 1 calc R . .
C4 C 0.45050(19) 0.04459(16) 0.34556(16) 0.0380(9) Uani 1 1 d . . .
C5 C 0.5014(2) -0.00080(16) 0.35915(17) 0.0423(9) Uani 1 1 d . A .
H5 H 0.4973 -0.0315 0.3852 0.051 Uiso 1 1 calc R . .
C6 C 0.5570(2) -0.00343(15) 0.33689(16) 0.0395(9) Uani 1 1 d . . .
C7 C 0.4409(2) 0.2747(2) 0.45488(19) 0.0550(11) Uani 1 1 d . . .
C8 C 0.4922(3) 0.2345(2) 0.48344(19) 0.0659(13) Uani 1 1 d . . .
H8 H 0.4884 0.2161 0.5180 0.079 Uiso 1 1 calc R . .
C9 C 0.5495(2) 0.21869(16) 0.46510(17) 0.0468(11) Uani 1 1 d . . .
C10 C 0.45464(19) 0.42456(16) 0.33596(15) 0.0369(9) Uani 1 1 d . . .
C11 C 0.5076(2) 0.44732(16) 0.38423(17) 0.0453(10) Uani 1 1 d . B .
H11 H 0.5041 0.4878 0.3946 0.054 Uiso 1 1 calc R . .
C12 C 0.5649(2) 0.41476(17) 0.41813(17) 0.0439(10) Uani 1 1 d . . .
C13A C 0.3929(2) 0.04647(18) 0.37466(18) 0.0483(10) Uani 0.75 1 d PD A 1
C14A C 0.3352(3) 0.0037(4) 0.3416(3) 0.083(2) Uani 0.75 1 d PDU A 1
H14A H 0.3552 -0.0362 0.3416 0.124 Uiso 0.75 1 calc PR A 1
H14B H 0.3145 0.0175 0.3010 0.124 Uiso 0.75 1 calc PR A 1
H14C H 0.2988 0.0021 0.3609 0.124 Uiso 0.75 1 calc PR A 1
C15A C 0.4195(3) 0.0277(3) 0.4407(2) 0.0561(16) Uani 0.75 1 d PD A 1
H15A H 0.4586 0.0535 0.4621 0.084 Uiso 0.75 1 calc PR A 1
H15B H 0.4355 -0.0138 0.4438 0.084 Uiso 0.75 1 calc PR A 1
H15C H 0.3812 0.0315 0.4576 0.084 Uiso 0.75 1 calc PR A 1
C16A C 0.3644(4) 0.1093(3) 0.3743(4) 0.092(3) Uani 0.75 1 d PDU A 1
H16A H 0.4019 0.1354 0.3978 0.138 Uiso 0.75 1 calc PR A 1
H16B H 0.3257 0.1089 0.3911 0.138 Uiso 0.75 1 calc PR A 1
H16C H 0.3472 0.1240 0.3338 0.138 Uiso 0.75 1 calc PR A 1
C13B C 0.3929(2) 0.04647(18) 0.37466(18) 0.0483(10) Uani 0.25 1 d PD A 2
C14B C 0.3226(9) 0.0449(10) 0.3236(8) 0.072(3) Uiso 0.25 1 d PD A 2
H14D H 0.3241 0.0743 0.2937 0.108 Uiso 0.25 1 calc PR A 2
H14E H 0.2838 0.0544 0.3387 0.108 Uiso 0.25 1 calc PR A 2
H14F H 0.3156 0.0051 0.3060 0.108 Uiso 0.25 1 calc PR A 2
C15B C 0.3976(13) 0.0035(9) 0.4237(8) 0.072(3) Uiso 0.25 1 d PD A 2
H15D H 0.3576 0.0096 0.4383 0.108 Uiso 0.25 1 calc PR A 2
H15E H 0.4415 0.0102 0.4556 0.108 Uiso 0.25 1 calc PR A 2
H15F H 0.3968 -0.0374 0.4091 0.108 Uiso 0.25 1 calc PR A 2
C16B C 0.3965(13) 0.1105(7) 0.4006(10) 0.072(3) Uiso 0.25 1 d PD A 2
H16D H 0.3942 0.1398 0.3698 0.108 Uiso 0.25 1 calc PR A 2
H16E H 0.4407 0.1154 0.4327 0.108 Uiso 0.25 1 calc PR A 2
H16F H 0.3569 0.1165 0.4157 0.108 Uiso 0.25 1 calc PR A 2
C17 C 0.6144(2) -0.05092(17) 0.35612(18) 0.0476(10) Uani 1 1 d . A .
C18 C 0.6832(2) -0.0183(2) 0.3851(3) 0.0906(19) Uani 1 1 d . . .
H18A H 0.7215 -0.0473 0.3985 0.136 Uiso 1 1 calc R A .
H18B H 0.6795 0.0045 0.4189 0.136 Uiso 1 1 calc R . .
H18C H 0.6930 0.0089 0.3566 0.136 Uiso 1 1 calc R . .
C19 C 0.6008(3) -0.0969(2) 0.3981(2) 0.0808(17) Uani 1 1 d . . .
H19A H 0.6394 -0.1258 0.4089 0.121 Uiso 1 1 calc R A .
H19B H 0.5565 -0.1176 0.3788 0.121 Uiso 1 1 calc R . .
H19C H 0.5978 -0.0769 0.4336 0.121 Uiso 1 1 calc R . .
C20 C 0.6193(2) -0.08319(18) 0.30146(19) 0.0577(12) Uani 1 1 d . . .
H20A H 0.6557 -0.1139 0.3131 0.086 Uiso 1 1 calc R A .
H20B H 0.6312 -0.0545 0.2752 0.086 Uiso 1 1 calc R . .
H20C H 0.5740 -0.1018 0.2809 0.086 Uiso 1 1 calc R . .
C21 C 0.3800(3) 0.2903(3) 0.4787(2) 0.0801(16) Uani 1 1 d . . .
C22 C 0.3155(4) 0.3038(4) 0.4295(3) 0.151(3) Uani 1 1 d U . .
H22A H 0.2989 0.2674 0.4066 0.227 Uiso 1 1 calc R . .
H22B H 0.3260 0.3341 0.4040 0.227 Uiso 1 1 calc R . .
H22C H 0.2790 0.3186 0.4451 0.227 Uiso 1 1 calc R . .
C23 C 0.4058(4) 0.3455(3) 0.5152(3) 0.143(3) Uani 1 1 d U . .
H23A H 0.4484 0.3360 0.5476 0.215 Uiso 1 1 calc R . .
H23B H 0.3694 0.3598 0.5313 0.215 Uiso 1 1 calc R . .
H23C H 0.4163 0.3766 0.4905 0.215 Uiso 1 1 calc R . .
C24 C 0.3675(4) 0.2422(3) 0.5193(3) 0.132(3) Uani 1 1 d . . .
H24A H 0.4113 0.2346 0.5511 0.199 Uiso 1 1 calc R . .
H24B H 0.3520 0.2055 0.4968 0.199 Uiso 1 1 calc R . .
H24C H 0.3313 0.2556 0.5360 0.199 Uiso 1 1 calc R . .
C25 C 0.6067(2) 0.17665(18) 0.49998(18) 0.0559(12) Uani 1 1 d . . .
C26 C 0.6723(3) 0.2122(2) 0.5243(2) 0.0914(19) Uani 1 1 d . . .
H26A H 0.6647 0.2432 0.5505 0.137 Uiso 1 1 calc R . .
H26B H 0.6848 0.2308 0.4920 0.137 Uiso 1 1 calc R . .
H26C H 0.7105 0.1860 0.5464 0.137 Uiso 1 1 calc R . .
C27 C 0.5876(3) 0.1467(2) 0.5512(2) 0.0933(19) Uani 1 1 d . . .
H27A H 0.5445 0.1233 0.5353 0.140 Uiso 1 1 calc R . .
H27B H 0.5801 0.1775 0.5776 0.140 Uiso 1 1 calc R . .
H27C H 0.6260 0.1205 0.5730 0.140 Uiso 1 1 calc R . .
C28 C 0.6145(3) 0.12740(19) 0.4591(2) 0.0708(14) Uani 1 1 d . . .
H28A H 0.5703 0.1051 0.4448 0.106 Uiso 1 1 calc R . .
H28B H 0.6523 0.1004 0.4805 0.106 Uiso 1 1 calc R . .
H28C H 0.6258 0.1449 0.4257 0.106 Uiso 1 1 calc R . .
C29 C 0.3935(2) 0.46262(16) 0.29910(16) 0.0422(10) Uani 1 1 d . . .
C30 C 0.3270(2) 0.4372(2) 0.3072(3) 0.0820(16) Uani 1 1 d . . .
H30A H 0.3231 0.3949 0.2966 0.123 Uiso 1 1 calc R . .
H30B H 0.2861 0.4587 0.2819 0.123 Uiso 1 1 calc R . .
H30C H 0.3289 0.4415 0.3484 0.123 Uiso 1 1 calc R . .
C31 C 0.3887(3) 0.4553(2) 0.23416(18) 0.0719(15) Uani 1 1 d . . .
H31A H 0.3841 0.4130 0.2237 0.108 Uiso 1 1 calc R . .
H31B H 0.4314 0.4713 0.2280 0.108 Uiso 1 1 calc R . .
H31C H 0.3477 0.4771 0.2094 0.108 Uiso 1 1 calc R . .
C32 C 0.3996(3) 0.52793(19) 0.3152(2) 0.0836(18) Uani 1 1 d . . .
H32A H 0.4423 0.5443 0.3096 0.125 Uiso 1 1 calc R . .
H32B H 0.4018 0.5325 0.3564 0.125 Uiso 1 1 calc R . .
H32C H 0.3585 0.5493 0.2899 0.125 Uiso 1 1 calc R . .
C33A C 0.6256(2) 0.44290(19) 0.46743(19) 0.0562(12) Uani 0.75 1 d PD B 3
C34A C 0.6885(3) 0.4456(4) 0.4443(3) 0.094(3) Uani 0.75 1 d PD B 3
H34A H 0.6779 0.4726 0.4105 0.140 Uiso 0.75 1 calc PR B 3
H34B H 0.6982 0.4057 0.4322 0.140 Uiso 0.75 1 calc PR B 3
H34C H 0.7298 0.4603 0.4755 0.140 Uiso 0.75 1 calc PR B 3
C35A C 0.6084(4) 0.5059(3) 0.4837(4) 0.108(3) Uani 0.75 1 d PDU B 3
H35A H 0.5944 0.5308 0.4483 0.163 Uiso 0.75 1 calc PR B 3
H35B H 0.6501 0.5231 0.5125 0.163 Uiso 0.75 1 calc PR B 3
H35C H 0.5699 0.5040 0.5006 0.163 Uiso 0.75 1 calc PR B 3
C36A C 0.6412(5) 0.4043(3) 0.5208(3) 0.100(3) Uani 0.75 1 d PD B 3
H36A H 0.6565 0.3649 0.5119 0.150 Uiso 0.75 1 calc PR B 3
H36B H 0.5989 0.4001 0.5325 0.150 Uiso 0.75 1 calc PR B 3
H36C H 0.6787 0.4225 0.5529 0.150 Uiso 0.75 1 calc PR B 3
C33B C 0.6256(2) 0.44290(19) 0.46743(19) 0.0562(12) Uani 0.25 1 d PD B 4
C34B C 0.6645(11) 0.4854(8) 0.4425(9) 0.072(3) Uiso 0.25 1 d PD B 4
H34D H 0.6322 0.5158 0.4198 0.108 Uiso 0.25 1 calc PR B 4
H34E H 0.6860 0.4642 0.4168 0.108 Uiso 0.25 1 calc PR B 4
H34F H 0.7014 0.5046 0.4745 0.108 Uiso 0.25 1 calc PR B 4
C35B C 0.5907(10) 0.4701(9) 0.5117(8) 0.072(3) Uiso 0.25 1 d PD B 4
H35D H 0.5665 0.4386 0.5261 0.108 Uiso 0.25 1 calc PR B 4
H35E H 0.5568 0.5008 0.4918 0.108 Uiso 0.25 1 calc PR B 4
H35F H 0.6271 0.4879 0.5449 0.108 Uiso 0.25 1 calc PR B 4
C36B C 0.6722(11) 0.3946(9) 0.5042(10) 0.072(3) Uiso 0.25 1 d PD B 4
H36D H 0.6436 0.3674 0.5191 0.108 Uiso 0.25 1 calc PR B 4
H36E H 0.7083 0.4129 0.5373 0.108 Uiso 0.25 1 calc PR B 4
H36F H 0.6948 0.3724 0.4798 0.108 Uiso 0.25 1 calc PR B 4
C37 C 0.65944(18) 0.23069(14) 0.28761(15) 0.0333(8) Uani 1 1 d . . .
C38 C 0.73980(19) 0.23197(15) 0.30415(15) 0.0361(9) Uani 1 1 d . . .
C39 C 0.7819(2) 0.18135(17) 0.32303(17) 0.0463(10) Uani 1 1 d . . .
H39 H 0.7604 0.1453 0.3293 0.056 Uiso 1 1 calc R . .
C40 C 0.8532(2) 0.18220(17) 0.33274(17) 0.0470(10) Uani 1 1 d . . .
H40 H 0.8803 0.1473 0.3461 0.056 Uiso 1 1 calc R . .
C41 C 0.8854(2) 0.23384(17) 0.32300(17) 0.0447(10) Uani 1 1 d . . .
N1 N 0.95751(17) 0.23802(14) 0.32658(14) 0.0464(8) Uani 1 1 d . . .
N2 N 0.98472(18) 0.18790(16) 0.32562(15) 0.0553(9) Uani 1 1 d . . .
C42 C 0.8454(2) 0.28560(16) 0.30735(17) 0.0441(10) Uani 1 1 d . . .
H42 H 0.8676 0.3219 0.3030 0.053 Uiso 1 1 calc R . .
C43 C 0.77417(19) 0.28442(16) 0.29815(16) 0.0401(9) Uani 1 1 d . . .
H43 H 0.7478 0.3201 0.2875 0.048 Uiso 1 1 calc R . .
C44 C 1.0562(2) 0.19016(19) 0.32637(19) 0.0534(11) Uani 1 1 d . . .
C45 C 1.0877(2) 0.1353(2) 0.3286(2) 0.0720(15) Uani 1 1 d . . .
H45 H 1.0622 0.0999 0.3295 0.086 Uiso 1 1 calc R . .
C46 C 1.1572(3) 0.1325(2) 0.3297(3) 0.0814(16) Uani 1 1 d . . .
H46 H 1.1795 0.0949 0.3313 0.098 Uiso 1 1 calc R . .
C47 C 1.1934(3) 0.1835(2) 0.3286(2) 0.0726(14) Uani 1 1 d . . .
H47 H 1.2410 0.1812 0.3292 0.087 Uiso 1 1 calc R . .
C48 C 1.1622(2) 0.2382(2) 0.3267(2) 0.0675(13) Uani 1 1 d . . .
H48 H 1.1880 0.2736 0.3263 0.081 Uiso 1 1 calc R . .
C49 C 1.0935(2) 0.2414(2) 0.32535(18) 0.0555(11) Uani 1 1 d . . .
H49 H 1.0715 0.2791 0.3237 0.067 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_1
_geom_angle_site_symmetry_3
Fe2 Fe1 Fe3 120.35(1) . .
Fe3 Fe1 Fe3 119.30(3) . 2_655
Fe3 Fe2 Fe3 59.54(1) . 2_655
Fe2 Fe3 Fe3 60.23(1) . 2_655
O2 Fe1 O2 158.32(12) 2_655 .
O2 Fe1 O1 89.41(9) 2_655 2_655
O2 Fe1 O1 107.72(9) . 2_655
O2 Fe1 O1 107.72(9) 2_655 .
O2 Fe1 O1 89.41(9) . .
O1 Fe1 O1 77.16(13) 2_655 .
O2 Fe1 O3 78.03(9) 2_655 .
O2 Fe1 O3 89.39(9) . .
O1 Fe1 O3 157.60(9) 2_655 .
O1 Fe1 O3 88.97(9) . .
O2 Fe1 O3 89.39(9) 2_655 2_655
O2 Fe1 O3 78.03(9) . 2_655
O1 Fe1 O3 88.97(9) 2_655 2_655
O1 Fe1 O3 157.60(9) . 2_655
O3 Fe1 O3 109.12(12) . 2_655
O1 Fe2 O1 77.67(13) . 2_655
O1 Fe2 O5 168.43(10) . 2_655
O1 Fe2 O5 94.35(9) 2_655 2_655
O1 Fe2 O5 94.35(9) . .
O1 Fe2 O5 168.43(10) 2_655 .
O5 Fe2 O5 94.71(14) 2_655 .
O1 Fe2 O4 100.63(10) . .
O1 Fe2 O4 87.87(9) 2_655 .
O5 Fe2 O4 87.27(10) 2_655 .
O5 Fe2 O4 85.39(10) . .
O1 Fe2 O4 87.87(9) . 2_655
O1 Fe2 O4 100.63(10) 2_655 2_655
O5 Fe2 O4 85.39(10) 2_655 2_655
O5 Fe2 O4 87.27(10) . 2_655
O4 Fe2 O4 169.16(13) . 2_655
O3 Fe3 O2 78.06(9) . 2_655
O3 Fe3 O7 89.25(10) . .
O2 Fe3 O7 99.60(10) 2_655 .
O3 Fe3 O6 168.66(10) . .
O2 Fe3 O6 92.47(10) 2_655 .
O7 Fe3 O6 86.17(11) . .
O3 Fe3 O9 93.42(10) . .
O2 Fe3 O9 169.13(10) 2_655 .
O7 Fe3 O9 86.89(10) . .
O6 Fe3 O9 96.68(11) . .
O3 Fe3 O8 99.84(9) . .
O2 Fe3 O8 89.20(9) 2_655 .
O7 Fe3 O8 168.52(10) . .
O6 Fe3 O8 86.09(10) . .
O9 Fe3 O8 85.59(9) . .
C1 O1 Fe2 128.50(19) . .
C1 O1 Fe1 120.09(19) . .
Fe2 O1 Fe1 102.59(10) . .
C2 O2 Fe1 120.31(19) . .
C2 O2 Fe3 128.6(2) . 2_655
Fe1 O2 Fe3 102.01(10) . 2_655
C3 O3 Fe3 128.9(2) . .
C3 O3 Fe1 120.61(19) . .
Fe3 O3 Fe1 101.88(10) . .
C4 O4 Fe2 129.8(2) . .
C6 O5 Fe2 129.8(2) . .
C7 O6 Fe3 130.5(3) . .
C9 O7 Fe3 131.4(3) . .
C10 O8 Fe3 129.4(2) . .
C12 O9 Fe3 129.8(2) . .
O1 C1 C37 113.2(3) . .
O2 C2 C37 113.5(3) . .
O3 C3 C37 112.5(3) . .
O4 C4 C5 123.9(4) . .
O4 C4 C13A 115.2(3) . .
C5 C4 C13A 120.9(3) . .
C6 C5 C4 123.9(3) . .
O5 C6 C5 123.7(3) . .
O5 C6 C17 113.9(4) . .
C5 C6 C17 122.4(3) . .
O6 C7 C8 124.6(4) . .
O6 C7 C21 114.1(4) . .
C8 C7 C21 121.3(4) . .
C7 C8 C9 124.7(4) . .
O7 C9 C8 122.5(4) . .
O7 C9 C25 114.9(4) . .
C8 C9 C25 122.6(4) . .
O8 C10 C11 123.4(3) . .
O8 C10 C29 114.1(3) . .
C11 C10 C29 122.5(3) . .
C12 C11 C10 124.4(3) . .
O9 C12 C11 123.2(3) . .
O9 C12 C33A 114.0(3) . .
C11 C12 C33A 122.8(3) . .
C16A C13A C14A 111.1(5) . .
C16A C13A C4 111.1(4) . .
C14A C13A C4 107.8(4) . .
C16A C13A C15A 105.4(5) . .
C14A C13A C15A 108.6(4) . .
C4 C13A C15A 112.8(4) . .
C19 C17 C18 110.4(4) . .
C19 C17 C20 108.5(3) . .
C18 C17 C20 109.0(4) . .
C19 C17 C6 113.5(3) . .
C18 C17 C6 106.9(3) . .
C20 C17 C6 108.5(3) . .
C22 C21 C23 110.4(6) . .
C22 C21 C24 112.1(6) . .
C23 C21 C24 107.9(5) . .
C22 C21 C7 110.2(4) . .
C23 C21 C7 103.5(5) . .
C24 C21 C7 112.5(5) . .
C26 C25 C28 112.6(5) . .
C26 C25 C9 107.7(3) . .
C28 C25 C9 108.1(3) . .
C26 C25 C27 109.3(4) . .
C28 C25 C27 107.3(4) . .
C9 C25 C27 111.9(4) . .
C32 C29 C30 109.7(4) . .
C32 C29 C10 114.2(3) . .
C30 C29 C10 107.1(3) . .
C32 C29 C31 109.6(4) . .
C30 C29 C31 108.2(4) . .
C10 C29 C31 108.0(3) . .
C36A C33A C34A 110.9(6) . .
C36A C33A C35A 108.8(5) . .
C34A C33A C35A 109.3(6) . .
C36A C33A C12 108.7(4) . .
C34A C33A C12 106.3(4) . .
C35A C33A C12 112.8(4) . .
C38 C37 C2 105.9(3) . .
C38 C37 C3 108.0(3) . .
C2 C37 C3 112.0(3) . .
C38 C37 C1 109.6(3) . .
C2 C37 C1 110.8(3) . .
C3 C37 C1 110.4(3) . .
C43 C38 C39 116.8(3) . .
C43 C38 C37 120.2(3) . .
C39 C38 C37 123.0(3) . .
C40 C39 C38 122.1(4) . .
C39 C40 C41 120.0(4) . .
C40 C41 C42 119.0(4) . .
C40 C41 N1 124.4(3) . .
C42 C41 N1 116.6(4) . .
N2 N1 C41 112.3(3) . .
N1 N2 C44 114.1(4) . .
C43 C42 C41 120.5(4) . .
C42 C43 C38 121.5(3) . .
C49 C44 C45 120.1(4) . .
C49 C44 N2 125.3(4) . .
C45 C44 N2 114.5(4) . .
C44 C45 C46 119.2(5) . .
C47 C46 C45 120.1(5) . .
C46 C47 C48 120.8(5) . .
C49 C48 C47 119.5(5) . .
C48 C49 C44 120.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Fe2 3.0842(9) .
Fe1 Fe3 3.0736(6) .
Fe2 Fe3 5.3423(8) .
Fe3 Fe3 5.3047(10) 2_655
Fe1 O2 1.968(2) 2_655
Fe1 O2 1.968(2) .
Fe1 O1 1.982(2) 2_655
Fe1 O1 1.982(2) .
Fe1 O3 1.989(2) .
Fe1 O3 1.989(2) 2_655
Fe2 O1 1.971(2) .
Fe2 O1 1.971(2) 2_655
Fe2 O5 1.993(2) 2_655
Fe2 O5 1.993(2) .
Fe2 O4 2.011(2) .
Fe2 O4 2.011(2) 2_655
Fe3 O3 1.969(2) .
Fe3 O2 1.986(2) 2_655
Fe3 O7 1.989(2) .
Fe3 O6 1.989(3) .
Fe3 O9 1.991(2) .
Fe3 O8 1.998(2) .
O1 C1 1.415(4) .
O2 C2 1.411(4) .
O2 Fe3 1.986(2) 2_655
O3 C3 1.413(4) .
O4 C4 1.260(4) .
O5 C6 1.285(4) .
O6 C7 1.252(5) .
O7 C9 1.262(5) .
O8 C10 1.264(4) .
O9 C12 1.272(4) .
C1 C37 1.551(4) .
C2 C37 1.548(5) .
C3 C37 1.549(5) .
C4 C5 1.406(5) .
C4 C13A 1.527(5) .
C5 C6 1.380(5) .
C6 C17 1.529(5) .
C7 C8 1.379(6) .
C7 C21 1.543(6) .
C8 C9 1.398(6) .
C9 C25 1.517(5) .
C10 C11 1.398(5) .
C10 C29 1.527(5) .
C11 C12 1.389(5) .
C12 C33A 1.539(5) .
C13A C16A 1.520(7) .
C13A C14A 1.520(7) .
C13A C15A 1.560(6) .
C17 C19 1.524(6) .
C17 C18 1.524(6) .
C17 C20 1.526(5) .
C21 C22 1.481(8) .
C21 C23 1.512(8) .
C21 C24 1.525(7) .
C25 C26 1.492(6) .
C25 C28 1.517(6) .
C25 C27 1.548(6) .
C29 C32 1.511(5) .
C29 C30 1.517(6) .
C29 C31 1.537(5) .
C33A C36A 1.493(7) .
C33A C34A 1.530(7) .
C33A C35A 1.534(7) .
C37 C38 1.534(5) .
C38 C43 1.394(5) .
C38 C39 1.403(5) .
C39 C40 1.375(5) .
C40 C41 1.382(5) .
C41 C42 1.394(5) .
C41 N1 1.425(5) .
N1 N2 1.254(4) .
N2 C44 1.429(5) .
C42 C43 1.376(5) .
C44 C49 1.376(6) .
C44 C45 1.377(6) .
C45 C46 1.387(6) .
C46 C47 1.360(7) .
C47 C48 1.374(6) .
C48 C49 1.369(6) .
