#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/48/4324801.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_4324801
loop_
_publ_author_name
'Ian A. Gass'
'Christopher J. Gartshore'
'David W. Lupton'
'Boujemaa Moubaraki'
'Ayman Nafady'
'Alan M. Bond'
'John F. Boas'
'John D. Cashion'
'Carsten Milsmann'
'Karl Wieghardt'
'Keith S. Murray'
_publ_contact_author_address
; School of Chemistry, 171 
  Monash university, 
  Vic 3800, 
  Australia
;
_publ_contact_author_email       Keith.murray@sci.monash.edu.au
_publ_contact_author_fax         +61-3-9905-4597
_publ_contact_author_name        'Keith. S. Murray'
_publ_contact_author_phone       +61-3-9905-4512
_publ_section_title
;
 Anion Dependent Redox Changes in Iron Bis-terdentate Nitroxide {NNO}
 Chelates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3052
_journal_page_last               3064
_journal_paper_doi               10.1021/ic102588h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
;
C30 H32 Fe N6 O4,(C24 H20 B),0.5(O H2)
;
_chemical_formula_sum            'C54 H53 B Fe N6 O4.5'
_chemical_formula_weight         924.69
_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_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.257(2)
_cell_angle_beta                 80.636(2)
_cell_angle_gamma                71.623(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4571(7)
_cell_length_b                   12.7587(9)
_cell_length_c                   23.0359(16)
_cell_measurement_reflns_used    5605
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.21
_cell_volume                     2262.3(3)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21952
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       plate
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         10234
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0668
_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)+(0.0000P)²+3.2169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                8301
_reflns_number_total             10234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102588h_si_002.cif
_cod_data_source_block           global
_cod_original_formula_sum        'C54 H53 B Fe N6 O4.50'
_cod_database_code               4324801
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 0.5000 0.0000 0.0000 0.01496(13) Uani 1 2 d S
Fe2 Fe 0.5000 0.0000 0.5000 0.01508(13) Uani 1 2 d S
O1 O 0.3502(3) 0.10564(17) 0.03914(8) 0.0178(4) Uani 1 1 d .
O2 O 0.5770(3) 0.10932(18) 0.15420(9) 0.0216(5) Uani 1 1 d .
O3 O 0.6739(3) 0.03704(17) 0.52204(9) 0.0192(4) Uani 1 1 d .
O4 O 0.5024(3) 0.12710(18) 0.65676(9) 0.0230(5) Uani 1 1 d .
O5 O 0.013(2) 0.5640(12) 0.0336(7) 0.202(6) Uani 0.50 1 d PU
N3 N 0.3846(3) 0.0981(2) 0.09828(10) 0.0181(5) Uani 1 1 d .
N1 N 0.6712(3) 0.0746(2) -0.00063(10) 0.0172(5) Uani 1 1 d .
N2 N 0.5913(3) -0.1054(2) 0.07608(10) 0.0166(5) Uani 1 1 d .
N6 N 0.6643(3) 0.0408(2) 0.58324(10) 0.0192(5) Uani 1 1 d .
N4 N 0.3488(3) 0.1432(2) 0.51535(11) 0.0180(5) Uani 1 1 d .
N5 N 0.4299(3) -0.07044(19) 0.58408(10) 0.0161(5) Uani 1 1 d .
C6 C 0.5653(4) 0.0661(2) 0.10556(13) 0.0189(6) Uani 1 1 d .
C12 C 0.4099(4) 0.1747(3) 0.17256(14) 0.0251(7) Uani 1 1 d .
H12A H 0.4140 0.2424 0.1831 0.030 Uiso 1 1 calc R
H12B H 0.3602 0.1295 0.2072 0.030 Uiso 1 1 calc R
C13 C 0.3096(4) 0.2064(3) 0.11764(13) 0.0211(6) Uani 1 1 d .
C15 C 0.1238(4) 0.2209(3) 0.13359(15) 0.0267(7) Uani 1 1 d .
H15A H 0.0720 0.2276 0.0981 0.040 Uiso 1 1 calc R
H15B H 0.0741 0.2883 0.1486 0.040 Uiso 1 1 calc R
H15C H 0.1077 0.1561 0.1641 0.040 Uiso 1 1 calc R
C14 C 0.3384(5) 0.3117(3) 0.07174(15) 0.0277(7) Uani 1 1 d .
H14A H 0.4562 0.3006 0.0614 0.042 Uiso 1 1 calc R
H14B H 0.2928 0.3766 0.0890 0.042 Uiso 1 1 calc R
H14C H 0.2843 0.3239 0.0359 0.042 Uiso 1 1 calc R
C5 C 0.6800(4) 0.1053(2) 0.05023(12) 0.0162(6) Uani 1 1 d .
C4 C 0.8004(4) 0.1560(3) 0.05371(14) 0.0260(7) Uani 1 1 d .
H4 H 0.8054 0.1766 0.0890 0.031 Uiso 1 1 calc R
C3 C 0.9138(4) 0.1757(3) 0.00362(15) 0.0290(7) Uani 1 1 d .
H3 H 0.9959 0.2090 0.0050 0.035 Uiso 1 1 calc R
C2 C 0.9016(4) 0.1445(3) -0.04825(14) 0.0252(7) Uani 1 1 d .
H2 H 0.9753 0.1571 -0.0823 0.030 Uiso 1 1 calc R
C1 C 0.7790(4) 0.0945(2) -0.04900(13) 0.0185(6) Uani 1 1 d .
H1 H 0.7711 0.0741 -0.0840 0.022 Uiso 1 1 calc R
C7 C 0.6211(4) -0.0627(2) 0.11940(13) 0.0180(6) Uani 1 1 d .
C8 C 0.6947(4) -0.1310(3) 0.17145(13) 0.0225(6) Uani 1 1 d .
H8 H 0.7136 -0.0992 0.2006 0.027 Uiso 1 1 calc R
C9 C 0.7396(4) -0.2483(3) 0.17921(14) 0.0239(7) Uani 1 1 d .
H9 H 0.7898 -0.2962 0.2136 0.029 Uiso 1 1 calc R
C10 C 0.7087(4) -0.2927(3) 0.13538(13) 0.0226(6) Uani 1 1 d .
H10 H 0.7378 -0.3709 0.1399 0.027 Uiso 1 1 calc R
C11 C 0.6339(4) -0.2194(2) 0.08455(13) 0.0205(6) Uani 1 1 d .
H11 H 0.6123 -0.2498 0.0553 0.025 Uiso 1 1 calc R
C21 C 0.4903(4) 0.0834(2) 0.60824(13) 0.0187(6) Uani 1 1 d .
C27 C 0.6749(5) 0.1245(3) 0.65685(15) 0.0326(8) Uani 1 1 d .
H27A H 0.7306 0.0597 0.6871 0.039 Uiso 1 1 calc R
H27B H 0.6806 0.1932 0.6657 0.039 Uiso 1 1 calc R
C28 C 0.7578(4) 0.1152(3) 0.59338(14) 0.0244(7) Uani 1 1 d .
C29 C 0.7297(5) 0.2309(3) 0.54855(15) 0.0303(8) Uani 1 1 d .
H29A H 0.7673 0.2204 0.5083 0.045 Uiso 1 1 calc R
H29B H 0.7915 0.2740 0.5588 0.045 Uiso 1 1 calc R
H29C H 0.6128 0.2712 0.5503 0.045 Uiso 1 1 calc R
C30 C 0.9436(4) 0.0500(3) 0.59388(16) 0.0312(8) Uani 1 1 d .
H30A H 0.9571 -0.0238 0.6207 0.047 Uiso 1 1 calc R
H30B H 1.0022 0.0910 0.6075 0.047 Uiso 1 1 calc R
H30C H 0.9881 0.0419 0.5537 0.047 Uiso 1 1 calc R
C26 C 0.2329(4) 0.2119(2) 0.47789(13) 0.0204(6) Uani 1 1 d .
H26 H 0.2214 0.1903 0.4437 0.024 Uiso 1 1 calc R
C25 C 0.1295(4) 0.3147(3) 0.48895(14) 0.0255(7) Uani 1 1 d .
H25 H 0.0486 0.3610 0.4629 0.031 Uiso 1 1 calc R
C24 C 0.1493(4) 0.3467(3) 0.53955(14) 0.0262(7) Uani 1 1 d .
H24 H 0.0813 0.4150 0.5479 0.031 Uiso 1 1 calc R
C23 C 0.2716(4) 0.2760(2) 0.57772(14) 0.0229(7) Uani 1 1 d .
H23 H 0.2885 0.2971 0.6113 0.027 Uiso 1 1 calc R
C22 C 0.3678(4) 0.1737(2) 0.56479(12) 0.0174(6) Uani 1 1 d .
C20 C 0.4271(4) -0.0204(2) 0.62877(13) 0.0182(6) Uani 1 1 d .
C19 C 0.3763(4) -0.0631(2) 0.68833(13) 0.0210(6) Uani 1 1 d .
H19 H 0.3778 -0.0276 0.7185 0.025 Uiso 1 1 calc R
C18 C 0.3230(4) -0.1603(3) 0.70212(13) 0.0234(7) Uani 1 1 d .
H18 H 0.2857 -0.1899 0.7416 0.028 Uiso 1 1 calc R
C17 C 0.3260(4) -0.2122(2) 0.65643(14) 0.0215(6) Uani 1 1 d .
H17 H 0.2925 -0.2779 0.6649 0.026 Uiso 1 1 calc R
C16 C 0.3795(4) -0.1653(2) 0.59779(13) 0.0203(6) Uani 1 1 d .
H16 H 0.3808 -0.2002 0.5671 0.024 Uiso 1 1 calc R
C31 C 0.2091(4) 0.4601(2) 0.27007(13) 0.0190(6) Uani 1 1 d .
C32 C 0.2479(4) 0.3517(3) 0.30965(13) 0.0228(6) Uani 1 1 d .
H32 H 0.3313 0.3329 0.3356 0.027 Uiso 1 1 calc R
C33 C 0.1662(4) 0.2709(3) 0.31159(14) 0.0269(7) Uani 1 1 d .
H33 H 0.1971 0.1996 0.3379 0.032 Uiso 1 1 calc R
C34 C 0.0386(4) 0.2973(3) 0.27409(15) 0.0293(7) Uani 1 1 d .
H34 H -0.0171 0.2445 0.2752 0.035 Uiso 1 1 calc R
C35 C -0.0039(4) 0.4045(3) 0.23501(15) 0.0286(7) Uani 1 1 d .
H35 H -0.0894 0.4238 0.2099 0.034 Uiso 1 1 calc R
C36 C 0.0802(4) 0.4825(3) 0.23335(14) 0.0241(7) Uani 1 1 d .
H36 H 0.0497 0.5532 0.2065 0.029 Uiso 1 1 calc R
C37 C 0.4297(4) 0.5294(2) 0.19297(13) 0.0198(6) Uani 1 1 d .
C38 C 0.5760(4) 0.4388(2) 0.19011(13) 0.0205(6) Uani 1 1 d .
H38 H 0.6186 0.3928 0.2262 0.025 Uiso 1 1 calc R
C39 C 0.6596(4) 0.4150(3) 0.13613(15) 0.0261(7) Uani 1 1 d .
H39 H 0.7563 0.3545 0.1367 0.031 Uiso 1 1 calc R
C40 C 0.5996(5) 0.4809(3) 0.08117(15) 0.0303(8) Uani 1 1 d .
H40 H 0.6560 0.4662 0.0448 0.036 Uiso 1 1 calc R
C41 C 0.4536(4) 0.5692(3) 0.08194(14) 0.0268(7) Uani 1 1 d .
H41 H 0.4105 0.6134 0.0456 0.032 Uiso 1 1 calc R
C42 C 0.3706(4) 0.5927(3) 0.13617(13) 0.0225(6) Uani 1 1 d .
H42 H 0.2726 0.6522 0.1351 0.027 Uiso 1 1 calc R
C43 C 0.2081(4) 0.6811(2) 0.25134(12) 0.0187(6) Uani 1 1 d .
C44 C 0.0530(4) 0.7122(3) 0.28470(13) 0.0205(6) Uani 1 1 d .
H44 H 0.0098 0.6551 0.3094 0.025 Uiso 1 1 calc R
C45 C -0.0382(4) 0.8245(3) 0.28230(13) 0.0229(6) Uani 1 1 d .
H45 H -0.1398 0.8411 0.3055 0.028 Uiso 1 1 calc R
C46 C 0.0215(4) 0.9121(3) 0.24546(14) 0.0237(7) Uani 1 1 d .
H46 H -0.0404 0.9874 0.2431 0.028 Uiso 1 1 calc R
C47 C 0.1745(4) 0.8856(3) 0.21237(13) 0.0231(7) Uani 1 1 d .
H47 H 0.2163 0.9435 0.1877 0.028 Uiso 1 1 calc R
C48 C 0.2662(4) 0.7728(3) 0.21576(13) 0.0214(6) Uani 1 1 d .
H48 H 0.3698 0.7572 0.1937 0.026 Uiso 1 1 calc R
C49 C 0.4415(4) 0.5217(2) 0.31289(13) 0.0190(6) Uani 1 1 d .
C50 C 0.3761(4) 0.4962(2) 0.37395(13) 0.0216(6) Uani 1 1 d .
H50 H 0.2649 0.4959 0.3823 0.026 Uiso 1 1 calc R
C51 C 0.4734(4) 0.4716(3) 0.42187(14) 0.0251(7) Uani 1 1 d .
H51 H 0.4268 0.4543 0.4615 0.030 Uiso 1 1 calc R
C52 C 0.6383(4) 0.4727(3) 0.41128(14) 0.0248(7) Uani 1 1 d .
H52 H 0.7036 0.4544 0.4434 0.030 Uiso 1 1 calc R
C53 C 0.7056(4) 0.5014(2) 0.35185(14) 0.0235(7) Uani 1 1 d .
H53 H 0.8158 0.5041 0.3439 0.028 Uiso 1 1 calc R
C54 C 0.6066(4) 0.5263(2) 0.30423(13) 0.0203(6) Uani 1 1 d .
H54 H 0.6528 0.5470 0.2649 0.024 Uiso 1 1 calc R
B1 B 0.3219(4) 0.5489(3) 0.25739(15) 0.0192(7) Uani 1 1 d .
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'
B B 0.0013 0.0007 '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 O1 180.0(2) 2_655 .
O1 Fe1 N1 88.23(9) 2_655 2_655
O1 Fe1 N1 91.77(9) . 2_655
O1 Fe1 N1 91.77(9) 2_655 .
O1 Fe1 N1 88.23(9) . .
N1 Fe1 N1 180.00(15) 2_655 .
O1 Fe1 N2 85.65(9) 2_655 .
O1 Fe1 N2 94.35(9) . .
N1 Fe1 N2 94.38(10) 2_655 .
N1 Fe1 N2 85.62(10) . .
O1 Fe1 N2 94.35(9) 2_655 2_655
O1 Fe1 N2 85.65(9) . 2_655
N1 Fe1 N2 85.62(10) 2_655 2_655
N1 Fe1 N2 94.38(10) . 2_655
N2 Fe1 N2 180.00(18) . 2_655
O3 Fe2 O3 180.00(11) 2_656 .
O3 Fe2 N4 91.51(10) 2_656 .
O3 Fe2 N4 88.49(10) . .
O3 Fe2 N4 88.49(10) 2_656 2_656
O3 Fe2 N4 91.51(10) . 2_656
N4 Fe2 N4 180.00(13) . 2_656
O3 Fe2 N5 85.66(9) 2_656 .
O3 Fe2 N5 94.34(9) . .
N4 Fe2 N5 86.18(10) . .
N4 Fe2 N5 93.82(10) 2_656 .
O3 Fe2 N5 94.34(9) 2_656 2_656
O3 Fe2 N5 85.66(9) . 2_656
N4 Fe2 N5 93.82(10) . 2_656
N4 Fe2 N5 86.18(10) 2_656 2_656
N5 Fe2 N5 180.0 . 2_656
N3 O1 Fe1 115.53(16) . .
C6 O2 C12 108.2(2) . .
N6 O3 Fe2 115.92(16) . .
C21 O4 C27 108.4(2) . .
O1 N3 C6 113.2(2) . .
O1 N3 C13 113.0(2) . .
C6 N3 C13 106.0(2) . .
C1 N1 C5 119.6(3) . .
C1 N1 Fe1 122.5(2) . .
C5 N1 Fe1 117.89(19) . .
C7 N2 C11 118.2(2) . .
C7 N2 Fe1 119.57(19) . .
C11 N2 Fe1 122.2(2) . .
O3 N6 C21 112.3(2) . .
O3 N6 C28 113.5(2) . .
C21 N6 C28 106.2(2) . .
C26 N4 C22 119.9(3) . .
C26 N4 Fe2 122.5(2) . .
C22 N4 Fe2 117.5(2) . .
C20 N5 C16 118.7(2) . .
C20 N5 Fe2 119.20(19) . .
C16 N5 Fe2 122.1(2) . .
O2 C6 N3 105.3(2) . .
O2 C6 C7 113.0(2) . .
N3 C6 C7 104.9(2) . .
O2 C6 C5 110.4(2) . .
N3 C6 C5 117.6(2) . .
C7 C6 C5 105.7(2) . .
O2 C12 C13 105.3(2) . .
O2 C12 H12A 110.7 . .
C13 C12 H12A 110.7 . .
O2 C12 H12B 110.7 . .
C13 C12 H12B 110.7 . .
H12A C12 H12B 108.8 . .
N3 C13 C15 108.2(2) . .
N3 C13 C14 115.1(2) . .
C15 C13 C14 110.4(3) . .
N3 C13 C12 97.0(2) . .
C15 C13 C12 114.0(3) . .
C14 C13 C12 111.7(3) . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C5 C4 121.2(3) . .
N1 C5 C6 115.6(2) . .
C4 C5 C6 122.7(3) . .
C5 C4 C3 119.2(3) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C2 C3 C4 118.7(3) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C1 C2 C3 119.5(3) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
N1 C1 C2 121.8(3) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
N2 C7 C8 122.6(3) . .
N2 C7 C6 113.5(2) . .
C8 C7 C6 123.9(3) . .
C7 C8 C9 118.5(3) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C10 C9 C8 119.2(3) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 119.2(3) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
N2 C11 C10 122.2(3) . .
N2 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
O4 C21 N6 105.3(2) . .
O4 C21 C20 112.7(2) . .
N6 C21 C20 104.6(2) . .
O4 C21 C22 109.8(2) . .
N6 C21 C22 117.2(2) . .
C20 C21 C22 107.3(2) . .
O4 C27 C28 106.4(3) . .
O4 C27 H27A 110.4 . .
C28 C27 H27A 110.4 . .
O4 C27 H27B 110.4 . .
C28 C27 H27B 110.4 . .
H27A C27 H27B 108.6 . .
N6 C28 C29 114.7(3) . .
N6 C28 C30 108.7(3) . .
C29 C28 C30 111.2(3) . .
N6 C28 C27 96.6(2) . .
C29 C28 C27 112.3(3) . .
C30 C28 C27 112.5(3) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N4 C26 C25 121.5(3) . .
N4 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C24 C25 C26 118.8(3) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
C25 C24 C23 119.5(3) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C22 C23 C24 118.8(3) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
N4 C22 C23 121.5(3) . .
N4 C22 C21 115.6(2) . .
C23 C22 C21 122.7(3) . .
N5 C20 C19 122.6(3) . .
N5 C20 C21 113.9(2) . .
C19 C20 C21 123.5(3) . .
C20 C19 C18 118.5(3) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C17 C18 C19 119.1(3) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C18 C17 C16 119.3(3) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
N5 C16 C17 121.8(3) . .
N5 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C36 C31 C32 115.2(3) . .
C36 C31 B1 119.6(3) . .
C32 C31 B1 124.4(3) . .
C33 C32 C31 122.7(3) . .
C33 C32 H32 118.6 . .
C31 C32 H32 118.6 . .
C34 C33 C32 119.9(3) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C33 118.6(3) . .
C35 C34 H34 120.7 . .
C33 C34 H34 120.7 . .
C36 C35 C34 120.4(3) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C31 123.2(3) . .
C35 C36 H36 118.4 . .
C31 C36 H36 118.4 . .
C38 C37 C42 114.6(3) . .
C38 C37 B1 122.5(3) . .
C42 C37 B1 122.4(3) . .
C39 C38 C37 123.2(3) . .
C39 C38 H38 118.4 . .
C37 C38 H38 118.4 . .
C38 C39 C40 120.3(3) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C41 C40 C39 118.4(3) . .
C41 C40 H40 120.8 . .
C39 C40 H40 120.8 . .
C40 C41 C42 121.0(3) . .
C40 C41 H41 119.5 . .
C42 C41 H41 119.5 . .
C41 C42 C37 122.4(3) . .
C41 C42 H42 118.8 . .
C37 C42 H42 118.8 . .
C44 C43 C48 115.0(3) . .
C44 C43 B1 123.0(3) . .
C48 C43 B1 121.8(3) . .
C45 C44 C43 122.8(3) . .
C45 C44 H44 118.6 . .
C43 C44 H44 118.6 . .
C44 C45 C46 120.2(3) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C47 C46 C45 119.0(3) . .
C47 C46 H46 120.5 . .
C45 C46 H46 120.5 . .
C46 C47 C48 120.3(3) . .
C46 C47 H47 119.8 . .
C48 C47 H47 119.8 . .
C47 C48 C43 122.5(3) . .
C47 C48 H48 118.7 . .
C43 C48 H48 118.7 . .
C54 C49 C50 115.4(3) . .
C54 C49 B1 124.3(3) . .
C50 C49 B1 120.2(3) . .
C51 C50 C49 121.9(3) . .
C51 C50 H50 119.1 . .
C49 C50 H50 119.1 . .
C52 C51 C50 120.8(3) . .
C52 C51 H51 119.6 . .
C50 C51 H51 119.6 . .
C51 C52 C53 119.1(3) . .
C51 C52 H52 120.5 . .
C53 C52 H52 120.5 . .
C52 C53 C54 119.6(3) . .
C52 C53 H53 120.2 . .
C54 C53 H53 120.2 . .
C49 C54 C53 123.1(3) . .
C49 C54 H54 118.4 . .
C53 C54 H54 118.4 . .
C43 B1 C31 112.9(3) . .
C43 B1 C37 111.5(2) . .
C31 B1 C37 102.0(2) . .
C43 B1 C49 105.4(2) . .
C31 B1 C49 112.2(2) . .
C37 B1 C49 113.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.856(2) 2_655
Fe1 O1 1.856(2) .
Fe1 N1 1.964(2) 2_655
Fe1 N1 1.964(2) .
Fe1 N2 1.996(2) .
Fe1 N2 1.996(2) 2_655
Fe2 O3 1.859(2) 2_656
Fe2 O3 1.859(2) .
Fe2 N4 1.957(2) .
Fe2 N4 1.957(2) 2_656
Fe2 N5 1.982(2) .
Fe2 N5 1.982(2) 2_656
O1 N3 1.411(3) .
O2 C6 1.405(3) .
O2 C12 1.458(4) .
O3 N6 1.412(3) .
O4 C21 1.408(3) .
O4 C27 1.449(4) .
N3 C6 1.477(4) .
N3 C13 1.483(4) .
N1 C1 1.341(4) .
N1 C5 1.352(4) .
N2 C7 1.350(4) .
N2 C11 1.350(4) .
N6 C21 1.477(4) .
N6 C28 1.494(4) .
N4 C26 1.340(4) .
N4 C22 1.347(4) .
N5 C20 1.344(4) .
N5 C16 1.349(4) .
C6 C7 1.516(4) .
C6 C5 1.541(4) .
C12 C13 1.529(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C15 1.518(4) .
C13 C14 1.528(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C5 C4 1.390(4) .
C4 C3 1.396(4) .
C4 H4 0.9300 .
C3 C2 1.386(4) .
C3 H3 0.9300 .
C2 C1 1.382(4) .
C2 H2 0.9300 .
C1 H1 0.9300 .
C7 C8 1.385(4) .
C8 C9 1.391(4) .
C8 H8 0.9300 .
C9 C10 1.377(4) .
C9 H9 0.9300 .
C10 C11 1.386(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C21 C20 1.513(4) .
C21 C22 1.537(4) .
C27 C28 1.533(4) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.528(4) .
C28 C30 1.529(5) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C26 C25 1.391(4) .
C26 H26 0.9300 .
C25 C24 1.386(5) .
C25 H25 0.9300 .
C24 C23 1.391(5) .
C24 H24 0.9300 .
C23 C22 1.385(4) .
C23 H23 0.9300 .
C20 C19 1.383(4) .
C19 C18 1.391(4) .
C19 H19 0.9300 .
C18 C17 1.381(4) .
C18 H18 0.9300 .
C17 C16 1.386(4) .
C17 H17 0.9300 .
C16 H16 0.9300 .
C31 C36 1.399(4) .
C31 C32 1.407(4) .
C31 B1 1.640(4) .
C32 C33 1.398(4) .
C32 H32 0.9300 .
C33 C34 1.393(5) .
C33 H33 0.9300 .
C34 C35 1.392(5) .
C34 H34 0.9300 .
C35 C36 1.384(4) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.408(4) .
C37 C42 1.414(4) .
C37 B1 1.647(4) .
C38 C39 1.386(4) .
C38 H38 0.9300 .
C39 C40 1.389(5) .
C39 H39 0.9300 .
C40 C41 1.386(5) .
C40 H40 0.9300 .
C41 C42 1.388(4) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.406(4) .
C43 C48 1.412(4) .
C43 B1 1.638(4) .
C44 C45 1.387(4) .
C44 H44 0.9300 .
C45 C46 1.388(4) .
C45 H45 0.9300 .
C46 C47 1.383(4) .
C46 H46 0.9300 .
C47 C48 1.391(4) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C54 1.395(4) .
C49 C50 1.415(4) .
C49 B1 1.655(5) .
C50 C51 1.393(4) .
C50 H50 0.9300 .
C51 C52 1.379(5) .
C51 H51 0.9300 .
C52 C53 1.392(4) .
C52 H52 0.9300 .
C53 C54 1.395(4) .
C53 H53 0.9300 .
C54 H54 0.9300 .
