#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:21:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179839 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013554.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_7013554
loop_
_publ_author_name
'Murugesu, Muralee'
'Abboud, Khalil A.'
'Christou, George'
_publ_section_title
;
 Preparation and properties of new Fe6 and Fe8 clusters of iron(iii)
 with tripodal ligands
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4552
_journal_paper_doi               10.1039/b310030h
_journal_year                    2003
_chemical_formula_sum            'C89 H99 Fe8 N5 O33'
_chemical_formula_weight         2213.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.881(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1207(10)
_cell_length_b                   27.2142(14)
_cell_length_c                   19.3376(10)
_cell_measurement_reflns_used    130
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     9172.2(8)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80936
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_correction_T_min  0.7290
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.000030(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         20947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0518
_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)+(0.0242P)²+10.0305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                16785
_reflns_number_total             20947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b310030h.txt
_cod_data_source_block           xm41
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013554
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.72258(2) -0.738845(16) 0.16456(2) 0.02417(10) Uani 1 1 d . . .
Fe2 Fe 0.61487(2) -0.668854(16) 0.20618(2) 0.02217(10) Uani 1 1 d . . .
Fe3 Fe 0.73064(2) -0.676266(16) 0.34374(2) 0.02337(10) Uani 1 1 d . . .
Fe4 Fe 0.66565(3) -0.783192(16) 0.31816(2) 0.02551(10) Uani 1 1 d . . .
Fe5 Fe 0.51448(2) -0.709801(16) 0.29037(2) 0.02477(10) Uani 1 1 d . . .
Fe6 Fe 0.61108(2) -0.599827(16) 0.37007(2) 0.02246(10) Uani 1 1 d . . .
Fe7 Fe 0.66372(2) -0.564134(16) 0.22350(2) 0.02201(10) Uani 1 1 d . . .
Fe8 Fe 0.82569(2) -0.642204(16) 0.23892(2) 0.02216(10) Uani 1 1 d . . .
O1 O 0.69865(13) -0.79134(8) 0.22836(11) 0.0294(5) Uani 1 1 d . . .
O2 O 0.74872(12) -0.70400(8) 0.07884(11) 0.0304(5) Uani 1 1 d . . .
O3 O 0.61684(11) -0.71355(8) 0.12864(11) 0.0270(5) Uani 1 1 d . . .
O4 O 0.73270(11) -0.68317(7) 0.22897(10) 0.0224(4) Uani 1 1 d . . .
O5 O 0.82930(12) -0.76530(8) 0.18820(12) 0.0323(5) Uani 1 1 d . . .
O6 O 0.60623(12) -0.60981(7) 0.14823(10) 0.0258(5) Uani 1 1 d . . .
O7 O 0.50552(11) -0.67712(8) 0.19660(11) 0.0267(5) Uani 1 1 d . . .
O8 O 0.62137(11) -0.71678(7) 0.29045(11) 0.0231(4) Uani 1 1 d . . .
O9 O 0.65057(11) -0.61795(7) 0.28578(10) 0.0220(4) Uani 1 1 d . . .
O10 O 0.68543(12) -0.65081(8) 0.41586(10) 0.0260(5) Uani 1 1 d . . .
O11 O 0.75844(12) -0.74481(8) 0.35907(11) 0.0278(5) Uani 1 1 d . . .
O12 O 0.81796(11) -0.63683(8) 0.33822(10) 0.0247(5) Uani 1 1 d . . .
O13 O 0.62857(13) -0.78123(8) 0.41151(12) 0.0330(5) Uani 1 1 d . . .
O14 O 0.71413(13) -0.84557(8) 0.36117(12) 0.0343(5) Uani 1 1 d . . .
O15 O 0.57023(12) -0.82253(8) 0.26954(12) 0.0331(5) Uani 1 1 d . . .
O16 O 0.46828(12) -0.77285(8) 0.23503(12) 0.0327(5) Uani 1 1 d . . .
O17 O 0.51124(13) -0.74806(8) 0.37711(12) 0.0346(5) Uani 1 1 d . . .
O18 O 0.52736(12) -0.64920(8) 0.34919(11) 0.0280(5) Uani 1 1 d . . .
O19 O 0.53093(12) -0.55185(8) 0.31234(11) 0.0289(5) Uani 1 1 d . . .
O20 O 0.58945(12) -0.57941(8) 0.45955(11) 0.0293(5) Uani 1 1 d . . .
O21 O 0.69533(12) -0.54622(8) 0.39597(11) 0.0303(5) Uani 1 1 d . . .
O22 O 0.56131(12) -0.52874(8) 0.21277(11) 0.0302(5) Uani 1 1 d . . .
O23 O 0.71619(13) -0.51395(8) 0.29617(11) 0.0312(5) Uani 1 1 d . . .
O24 O 0.76646(11) -0.58027(7) 0.21074(11) 0.0252(5) Uani 1 1 d . . .
O25 O 0.92478(11) -0.60559(8) 0.26016(11) 0.0280(5) Uani 1 1 d . . .
O26 O 0.83111(13) -0.64671(8) 0.13598(11) 0.0330(5) Uani 1 1 d . . .
O27 O 0.89241(12) -0.70543(8) 0.25913(12) 0.0321(5) Uani 1 1 d . . .
O28 O 0.79016(16) -0.85709(10) 0.47299(14) 0.0518(7) Uani 1 1 d . . .
O29 O 0.65685(18) -0.56850(11) 0.57315(14) 0.0612(8) Uani 1 1 d . . .
O30 O 1.01871(13) -0.63560(9) 0.35066(13) 0.0382(6) Uani 1 1 d . . .
O31 O 0.61526(19) -0.43991(10) 0.00891(14) 0.0578(8) Uani 1 1 d . . .
H31 H 0.6469 -0.4176 0.0074 0.087 Uiso 1 1 calc R . .
O32 O 0.64960(14) -0.81600(9) -0.08520(12) 0.0376(6) Uani 1 1 d . . .
H32 H 0.6081 -0.8287 -0.1087 0.056 Uiso 1 1 calc R . .
O33 O 0.27014(15) -0.68238(11) 0.35553(15) 0.0538(7) Uani 1 1 d . . .
H33 H 0.2286 -0.6859 0.3663 0.081 Uiso 1 1 calc R . .
N1 N 0.66785(15) -0.79625(10) 0.08151(14) 0.0299(6) Uani 1 1 d . . .
N2 N 0.39185(14) -0.68373(10) 0.26067(15) 0.0300(6) Uani 1 1 d . . .
N3 N 0.65916(14) -0.52040(9) 0.12252(13) 0.0264(6) Uani 1 1 d . . .
N4 N 0.83029(15) -0.68344(10) 0.46368(14) 0.0288(6) Uani 1 1 d . . .
N5 N 0.2888(3) -0.2905(3) 0.3354(4) 0.147(3) Uani 1 1 d . . .
C1 C 0.6445(2) -0.83722(13) 0.12279(19) 0.0393(9) Uani 1 1 d . . .
H1B H 0.6464 -0.8689 0.0981 0.047 Uiso 1 1 calc R . .
H1A H 0.5912 -0.8319 0.1252 0.047 Uiso 1 1 calc R . .
C2 C 0.6979(2) -0.83880(12) 0.19735(18) 0.0346(8) Uani 1 1 d . . .
H2B H 0.6801 -0.8636 0.2267 0.042 Uiso 1 1 calc R . .
H2A H 0.7502 -0.8479 0.1955 0.042 Uiso 1 1 calc R . .
C3 C 0.60004(18) -0.77106(13) 0.03438(17) 0.0324(8) Uani 1 1 d . . .
H3B H 0.5639 -0.7958 0.0063 0.039 Uiso 1 1 calc R . .
H3A H 0.6165 -0.7495 0.0001 0.039 Uiso 1 1 calc R . .
C4 C 0.55992(18) -0.74058(13) 0.07898(18) 0.0337(8) Uani 1 1 d . . .
H4B H 0.5224 -0.7181 0.0476 0.040 Uiso 1 1 calc R . .
H4A H 0.5323 -0.7622 0.1046 0.040 Uiso 1 1 calc R . .
C5 C 0.72066(19) -0.81451(13) 0.04063(18) 0.0337(8) Uani 1 1 d . . .
H5B H 0.7617 -0.8340 0.0736 0.040 Uiso 1 1 calc R . .
H5A H 0.7452 -0.7859 0.0244 0.040 Uiso 1 1 calc R . .
C6 C 0.6837(2) -0.84587(13) -0.02426(18) 0.0384(8) Uani 1 1 d . . .
H6B H 0.7230 -0.8674 -0.0354 0.046 Uiso 1 1 calc R . .
H6A H 0.6440 -0.8670 -0.0133 0.046 Uiso 1 1 calc R . .
C7 C 0.34221(18) -0.72028(13) 0.2849(2) 0.0351(8) Uani 1 1 d . . .
H7B H 0.3700 -0.7313 0.3339 0.042 Uiso 1 1 calc R . .
H7A H 0.3360 -0.7493 0.2530 0.042 Uiso 1 1 calc R . .
C8 C 0.2634(2) -0.70342(14) 0.28652(19) 0.0383(8) Uani 1 1 d . . .
H8B H 0.2436 -0.6787 0.2484 0.046 Uiso 1 1 calc R . .
H8A H 0.2276 -0.7316 0.2783 0.046 Uiso 1 1 calc R . .
C9 C 0.39446(18) -0.63541(12) 0.29736(18) 0.0321(7) Uani 1 1 d . . .
H9B H 0.3446 -0.6288 0.3073 0.039 Uiso 1 1 calc R . .
H9A H 0.4043 -0.6089 0.2660 0.039 Uiso 1 1 calc R . .
C10 C 0.45738(17) -0.63642(13) 0.36670(18) 0.0310(7) Uani 1 1 d . . .
H10B H 0.4625 -0.6038 0.3903 0.037 Uiso 1 1 calc R . .
H10A H 0.4457 -0.6610 0.3999 0.037 Uiso 1 1 calc R . .
C11 C 0.37040(18) -0.67820(14) 0.18145(18) 0.0367(8) Uani 1 1 d . . .
H11B H 0.3237 -0.6577 0.1656 0.044 Uiso 1 1 calc R . .
H11A H 0.3590 -0.7109 0.1584 0.044 Uiso 1 1 calc R . .
C12 C 0.43605(18) -0.65415(13) 0.15836(18) 0.0352(8) Uani 1 1 d . . .
H12B H 0.4281 -0.6583 0.1060 0.042 Uiso 1 1 calc R . .
H12A H 0.4381 -0.6186 0.1693 0.042 Uiso 1 1 calc R . .
C13 C 0.73328(18) -0.53020(12) 0.10550(17) 0.0305(7) Uani 1 1 d . . .
H13B H 0.7484 -0.5011 0.0819 0.037 Uiso 1 1 calc R . .
H13A H 0.7273 -0.5584 0.0720 0.037 Uiso 1 1 calc R . .
C14 C 0.79456(18) -0.54157(12) 0.17416(17) 0.0292(7) Uani 1 1 d . . .
H14B H 0.8423 -0.5521 0.1630 0.035 Uiso 1 1 calc R . .
H14A H 0.8059 -0.5119 0.2050 0.035 Uiso 1 1 calc R . .
C15 C 0.59364(19) -0.54270(12) 0.06776(17) 0.0315(7) Uani 1 1 d . . .
H15B H 0.5963 -0.5333 0.0190 0.038 Uiso 1 1 calc R . .
H15A H 0.5448 -0.5301 0.0744 0.038 Uiso 1 1 calc R . .
C16 C 0.5957(2) -0.59841(12) 0.07461(16) 0.0339(8) Uani 1 1 d . . .
H16B H 0.5470 -0.6127 0.0451 0.041 Uiso 1 1 calc R . .
H16A H 0.6384 -0.6120 0.0578 0.041 Uiso 1 1 calc R . .
C17 C 0.6491(2) -0.46664(12) 0.13486(18) 0.0334(8) Uani 1 1 d . . .
H17B H 0.7004 -0.4511 0.1462 0.040 Uiso 1 1 calc R . .
H17A H 0.6303 -0.4634 0.1781 0.040 Uiso 1 1 calc R . .
C18 C 0.5963(2) -0.43738(15) 0.0755(2) 0.0482(10) Uani 1 1 d . . .
H18B H 0.5432 -0.4495 0.0682 0.058 Uiso 1 1 calc R . .
H18A H 0.5976 -0.4026 0.0906 0.058 Uiso 1 1 calc R . .
C19 C 0.84400(19) -0.73655(12) 0.47448(17) 0.0329(8) Uani 1 1 d . . .
H19B H 0.8074 -0.7509 0.4986 0.040 Uiso 1 1 calc R . .
H19A H 0.8968 -0.7426 0.5049 0.040 Uiso 1 1 calc R . .
C20 C 0.83317(18) -0.75961(12) 0.40161(17) 0.0312(7) Uani 1 1 d . . .
H20B H 0.8732 -0.7480 0.3794 0.037 Uiso 1 1 calc R . .
H20A H 0.8363 -0.7959 0.4057 0.037 Uiso 1 1 calc R . .
C21 C 0.79453(19) -0.66117(13) 0.51584(17) 0.0338(8) Uani 1 1 d . . .
H21B H 0.8075 -0.6258 0.5215 0.041 Uiso 1 1 calc R . .
H21A H 0.8139 -0.6773 0.5633 0.041 Uiso 1 1 calc R . .
C22 C 0.70842(19) -0.66764(13) 0.48854(16) 0.0319(7) Uani 1 1 d . . .
H22B H 0.6946 -0.7027 0.4909 0.038 Uiso 1 1 calc R . .
H22A H 0.6824 -0.6483 0.5183 0.038 Uiso 1 1 calc R . .
C23 C 0.89686(18) -0.65612(12) 0.45434(18) 0.0319(7) Uani 1 1 d . . .
H23B H 0.9306 -0.6782 0.4360 0.038 Uiso 1 1 calc R . .
H23A H 0.9269 -0.6424 0.5010 0.038 Uiso 1 1 calc R . .
C24 C 0.86723(18) -0.61500(12) 0.40116(16) 0.0279(7) Uani 1 1 d . . .
H24B H 0.8385 -0.5907 0.4218 0.033 Uiso 1 1 calc R . .
H24A H 0.9105 -0.5980 0.3893 0.033 Uiso 1 1 calc R . .
C25 C 0.88609(18) -0.74853(12) 0.23599(17) 0.0285(7) Uani 1 1 d . . .
C26 C 0.9510(2) -0.78316(13) 0.26717(19) 0.0349(8) Uani 1 1 d . . .
C27 C 1.0180(2) -0.76537(16) 0.3125(2) 0.0570(12) Uani 1 1 d . . .
H27A H 1.0229 -0.7312 0.3230 0.068 Uiso 1 1 calc R . .
C28 C 1.0782(3) -0.7968(2) 0.3431(3) 0.0867(19) Uani 1 1 d . . .
H28A H 1.1248 -0.7842 0.3734 0.104 Uiso 1 1 calc R . .
C29 C 1.0702(3) -0.8464(2) 0.3293(3) 0.0873(19) Uani 1 1 d . . .
H29A H 1.1110 -0.8681 0.3510 0.105 Uiso 1 1 calc R . .
C30 C 1.0037(3) -0.86460(18) 0.2845(3) 0.0752(15) Uani 1 1 d . . .
H30A H 0.9986 -0.8989 0.2754 0.090 Uiso 1 1 calc R . .
C31 C 0.9437(2) -0.83314(14) 0.2523(2) 0.0515(10) Uani 1 1 d . . .
H31A H 0.8981 -0.8457 0.2204 0.062 Uiso 1 1 calc R . .
C32 C 0.79658(17) -0.67041(11) 0.08025(17) 0.0264(7) Uani 1 1 d . . .
C33 C 0.81581(18) -0.65723(12) 0.01190(16) 0.0290(7) Uani 1 1 d . . .
C34 C 0.8710(2) -0.62222(14) 0.0127(2) 0.0465(10) Uani 1 1 d . . .
H34A H 0.8940 -0.6050 0.0560 0.056 Uiso 1 1 calc R . .
C35 C 0.8932(3) -0.61181(16) -0.0487(2) 0.0545(11) Uani 1 1 d . . .
H35A H 0.9314 -0.5877 -0.0474 0.065 Uiso 1 1 calc R . .
C36 C 0.8600(2) -0.63639(15) -0.1114(2) 0.0473(10) Uani 1 1 d . . .
H36A H 0.8756 -0.6296 -0.1535 0.057 Uiso 1 1 calc R . .
C37 C 0.8042(2) -0.67080(15) -0.11313(19) 0.0453(9) Uani 1 1 d . . .
H37A H 0.7804 -0.6872 -0.1569 0.054 Uiso 1 1 calc R . .
C38 C 0.7821(2) -0.68189(14) -0.05171(18) 0.0381(8) Uani 1 1 d . . .
H38A H 0.7441 -0.7062 -0.0532 0.046 Uiso 1 1 calc R . .
C39 C 0.50011(19) -0.81441(12) 0.24206(17) 0.0290(7) Uani 1 1 d . . .
C40 C 0.45024(19) -0.85879(12) 0.21652(17) 0.0308(7) Uani 1 1 d . . .
C41 C 0.3711(2) -0.85504(13) 0.20067(17) 0.0350(8) Uani 1 1 d . . .
H41A H 0.3480 -0.8241 0.2035 0.042 Uiso 1 1 calc R . .
C42 C 0.3254(2) -0.89668(14) 0.18063(19) 0.0438(9) Uani 1 1 d . . .
H42A H 0.2712 -0.8941 0.1694 0.053 Uiso 1 1 calc R . .
C43 C 0.3589(2) -0.94125(15) 0.1772(2) 0.0496(10) Uani 1 1 d . . .
H43A H 0.3277 -0.9696 0.1636 0.060 Uiso 1 1 calc R . .
C44 C 0.4372(3) -0.94561(15) 0.1932(2) 0.0543(11) Uani 1 1 d . . .
H44A H 0.4600 -0.9768 0.1914 0.065 Uiso 1 1 calc R . .
C45 C 0.4828(2) -0.90419(13) 0.2120(2) 0.0445(9) Uani 1 1 d . . .
H45A H 0.5369 -0.9070 0.2220 0.053 Uiso 1 1 calc R . .
C46 C 0.62142(19) -0.55150(14) 0.51385(18) 0.0360(8) Uani 1 1 d . . .
C47 C 0.6148(2) -0.49757(14) 0.50401(19) 0.0370(8) Uani 1 1 d . . .
C48 C 0.6573(2) -0.46679(15) 0.5583(2) 0.0464(10) Uani 1 1 d . . .
H48A H 0.6877 -0.4804 0.6021 0.056 Uiso 1 1 calc R . .
C49 C 0.6549(3) -0.41703(17) 0.5481(3) 0.0593(12) Uani 1 1 d . . .
H49A H 0.6844 -0.3962 0.5847 0.071 Uiso 1 1 calc R . .
C50 C 0.6098(3) -0.39654(17) 0.4849(3) 0.0659(13) Uani 1 1 d . . .
H50A H 0.6085 -0.3619 0.4783 0.079 Uiso 1 1 calc R . .
C51 C 0.5670(3) -0.42699(16) 0.4319(3) 0.0675(14) Uani 1 1 d . . .
H51A H 0.5358 -0.4135 0.3883 0.081 Uiso 1 1 calc R . .
C52 C 0.5696(2) -0.47727(15) 0.4425(2) 0.0509(10) Uani 1 1 d . . .
H52A H 0.5393 -0.4981 0.4063 0.061 Uiso 1 1 calc R . .
C53 C 0.73223(18) -0.51987(11) 0.36387(17) 0.0279(7) Uani 1 1 d . . .
C54 C 0.80206(18) -0.49423(11) 0.40948(17) 0.0281(7) Uani 1 1 d . . .
C55 C 0.8573(2) -0.47581(12) 0.37921(19) 0.0359(8) Uani 1 1 d . . .
H55A H 0.8491 -0.4764 0.3285 0.043 Uiso 1 1 calc R . .
C56 C 0.9248(2) -0.45648(14) 0.4232(2) 0.0452(9) Uani 1 1 d . . .
H56A H 0.9633 -0.4446 0.4025 0.054 Uiso 1 1 calc R . .
C57 C 0.9363(2) -0.45436(13) 0.4963(2) 0.0437(9) Uani 1 1 d . . .
H57A H 0.9821 -0.4404 0.5260 0.052 Uiso 1 1 calc R . .
C58 C 0.8817(2) -0.47233(14) 0.5264(2) 0.0426(9) Uani 1 1 d . . .
H58A H 0.8898 -0.4707 0.5770 0.051 Uiso 1 1 calc R . .
C59 C 0.8149(2) -0.49284(13) 0.48391(19) 0.0365(8) Uani 1 1 d . . .
H59A H 0.7778 -0.5060 0.5053 0.044 Uiso 1 1 calc R . .
C60 C 0.51696(17) -0.53015(11) 0.25257(16) 0.0256(7) Uani 1 1 d . . .
C61 C 0.44092(18) -0.50493(11) 0.22613(17) 0.0275(7) Uani 1 1 d . . .
C62 C 0.40090(19) -0.48999(13) 0.27452(19) 0.0351(8) Uani 1 1 d . . .
H62A H 0.4210 -0.4966 0.3244 0.042 Uiso 1 1 calc R . .
C63 C 0.3320(2) -0.46559(14) 0.2500(2) 0.0442(9) Uani 1 1 d . . .
H63A H 0.3055 -0.4546 0.2832 0.053 Uiso 1 1 calc R . .
C64 C 0.3012(2) -0.45708(14) 0.1775(2) 0.0460(10) Uani 1 1 d . . .
H64A H 0.2539 -0.4401 0.1610 0.055 Uiso 1 1 calc R . .
C65 C 0.3390(2) -0.47316(15) 0.1289(2) 0.0483(10) Uani 1 1 d . . .
H65A H 0.3170 -0.4679 0.0789 0.058 Uiso 1 1 calc R . .
C66 C 0.4091(2) -0.49698(13) 0.15268(19) 0.0379(8) Uani 1 1 d . . .
H66A H 0.4353 -0.5078 0.1191 0.046 Uiso 1 1 calc R . .
C67 C 0.7314(2) -0.86640(12) 0.4245(2) 0.0362(8) Uani 1 1 d . . .
C68 C 0.6788(2) -0.90608(13) 0.4355(2) 0.0387(8) Uani 1 1 d . . .
C69 C 0.6982(2) -0.93393(13) 0.4990(2) 0.0410(9) Uani 1 1 d . . .
H69A H 0.7431 -0.9262 0.5362 0.049 Uiso 1 1 calc R . .
C70 C 0.6520(2) -0.97248(15) 0.5073(2) 0.0475(10) Uani 1 1 d . . .
H70A H 0.6659 -0.9918 0.5498 0.057 Uiso 1 1 calc R . .
C71 C 0.5855(2) -0.98321(14) 0.4542(2) 0.0486(10) Uani 1 1 d . . .
H71A H 0.5538 -1.0098 0.4603 0.058 Uiso 1 1 calc R . .
C72 C 0.5653(3) -0.95516(16) 0.3924(2) 0.0582(12) Uani 1 1 d . . .
H72A H 0.5195 -0.9622 0.3560 0.070 Uiso 1 1 calc R . .
C73 C 0.6125(2) -0.91655(14) 0.3835(2) 0.0478(10) Uani 1 1 d . . .
H73A H 0.5984 -0.8973 0.3409 0.057 Uiso 1 1 calc R . .
C74 C 0.56578(19) -0.76909(12) 0.42263(18) 0.0303(7) Uani 1 1 d . . .
C75 C 0.5527(2) -0.78023(13) 0.49433(18) 0.0339(8) Uani 1 1 d . . .
C76 C 0.4872(2) -0.76261(14) 0.5109(2) 0.0442(9) Uani 1 1 d . . .
H76A H 0.4504 -0.7442 0.4761 0.053 Uiso 1 1 calc R . .
C77 C 0.4757(3) -0.77171(16) 0.5772(2) 0.0543(11) Uani 1 1 d . . .
H77A H 0.4322 -0.7583 0.5888 0.065 Uiso 1 1 calc R . .
C78 C 0.5269(3) -0.80004(16) 0.6266(2) 0.0560(12) Uani 1 1 d . . .
H78A H 0.5180 -0.8070 0.6719 0.067 Uiso 1 1 calc R . .
C79 C 0.5914(3) -0.81855(17) 0.6105(2) 0.0583(12) Uani 1 1 d . . .
H79A H 0.6265 -0.8384 0.6446 0.070 Uiso 1 1 calc R . .
C80 C 0.6053(2) -0.80828(15) 0.5447(2) 0.0458(9) Uani 1 1 d . . .
H80A H 0.6503 -0.8203 0.5343 0.055 Uiso 1 1 calc R . .
C81 C 0.99581(18) -0.61276(12) 0.29361(17) 0.0280(7) Uani 1 1 d . . .
C82 C 1.05299(18) -0.59031(12) 0.25931(17) 0.0290(7) Uani 1 1 d . . .
C83 C 1.0294(2) -0.57221(15) 0.1898(2) 0.0444(9) Uani 1 1 d . . .
H83A H 0.9765 -0.5727 0.1643 0.053 Uiso 1 1 calc R . .
C84 C 1.0828(2) -0.55338(19) 0.1573(2) 0.0611(13) Uani 1 1 d . . .
H84A H 1.0665 -0.5412 0.1095 0.073 Uiso 1 1 calc R . .
C85 C 1.1596(2) -0.55234(15) 0.1942(2) 0.0470(10) Uani 1 1 d . . .
H85A H 1.1961 -0.5398 0.1717 0.056 Uiso 1 1 calc R . .
C86 C 1.1831(2) -0.56933(13) 0.2631(2) 0.0393(8) Uani 1 1 d . . .
H86A H 1.2358 -0.5681 0.2888 0.047 Uiso 1 1 calc R . .
C87 C 1.13032(18) -0.58832(12) 0.29547(19) 0.0342(8) Uani 1 1 d . . .
H87A H 1.1473 -0.6002 0.3434 0.041 Uiso 1 1 calc R . .
C88 C 0.3441(4) -0.3118(2) 0.3492(3) 0.0821(18) Uani 1 1 d . . .
C89 C 0.4143(4) -0.3375(2) 0.3708(4) 0.109(2) Uani 1 1 d . . .
H89C H 0.4123 -0.3660 0.3394 0.163 Uiso 1 1 calc R . .
H89B H 0.4230 -0.3486 0.4206 0.163 Uiso 1 1 calc R . .
H89A H 0.4562 -0.3157 0.3674 0.163 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
_geom_angle_publ_flag
O4 Fe1 O3 82.27(8) . . ?
O4 Fe1 O5 102.68(9) . . ?
O3 Fe1 O5 172.95(9) . . ?
O4 Fe1 O1 99.17(8) . . ?
O3 Fe1 O1 96.43(9) . . ?
O5 Fe1 O1 87.79(9) . . ?
O4 Fe1 O2 98.87(9) . . ?
O3 Fe1 O2 88.35(9) . . ?
O5 Fe1 O2 85.93(9) . . ?
O1 Fe1 O2 161.80(9) . . ?
O4 Fe1 N1 160.20(9) . . ?
O3 Fe1 N1 78.26(9) . . ?
O5 Fe1 N1 97.04(9) . . ?
O1 Fe1 N1 79.57(9) . . ?
O2 Fe1 N1 84.27(9) . . ?
O3 Fe2 O6 95.08(9) . . ?
O3 Fe2 O7 95.01(9) . . ?
O6 Fe2 O7 96.96(9) . . ?
O3 Fe2 O9 160.13(8) . . ?
O6 Fe2 O9 80.35(8) . . ?
O7 Fe2 O9 104.71(8) . . ?
O3 Fe2 O8 101.83(9) . . ?
O6 Fe2 O8 163.07(8) . . ?
O7 Fe2 O8 80.76(8) . . ?
O9 Fe2 O8 84.01(8) . . ?
O3 Fe2 O4 79.20(8) . . ?
O6 Fe2 O4 101.07(8) . . ?
O7 Fe2 O4 161.46(8) . . ?
O9 Fe2 O4 82.71(8) . . ?
O8 Fe2 O4 83.21(8) . . ?
O3 Fe2 Fe3 120.16(6) . . ?
O6 Fe2 Fe3 120.63(6) . . ?
O7 Fe2 Fe3 122.55(6) . . ?
O9 Fe2 Fe3 49.96(6) . . ?
O8 Fe2 Fe3 50.47(6) . . ?
O4 Fe2 Fe3 49.94(5) . . ?
O3 Fe2 Fe5 109.40(6) . . ?
O6 Fe2 Fe5 131.48(6) . . ?
O7 Fe2 Fe5 41.47(6) . . ?
O9 Fe2 Fe5 87.51(6) . . ?
O8 Fe2 Fe5 40.70(6) . . ?
O4 Fe2 Fe5 123.82(6) . . ?
Fe3 Fe2 Fe5 82.495(17) . . ?
O3 Fe2 Fe7 128.31(7) . . ?
O6 Fe2 Fe7 41.11(6) . . ?
O7 Fe2 Fe7 112.58(6) . . ?
O9 Fe2 Fe7 40.68(6) . . ?
O8 Fe2 Fe7 124.40(6) . . ?
O4 Fe2 Fe7 84.25(6) . . ?
Fe3 Fe2 Fe7 81.119(16) . . ?
Fe5 Fe2 Fe7 120.371(18) . . ?
O10 Fe3 O11 112.33(9) . . ?
O10 Fe3 O12 110.82(9) . . ?
O11 Fe3 O12 111.11(9) . . ?
O10 Fe3 O9 76.21(8) . . ?
O11 Fe3 O9 150.27(8) . . ?
O12 Fe3 O9 90.40(8) . . ?
O10 Fe3 O4 150.78(8) . . ?
O11 Fe3 O4 89.81(8) . . ?
O12 Fe3 O4 75.91(8) . . ?
O9 Fe3 O4 75.34(7) . . ?
O10 Fe3 O8 90.71(8) . . ?
O11 Fe3 O8 75.98(8) . . ?
O12 Fe3 O8 150.87(8) . . ?
O9 Fe3 O8 75.49(7) . . ?
O4 Fe3 O8 75.90(7) . . ?
O10 Fe3 Fe2 107.07(6) . . ?
O11 Fe3 Fe2 107.42(6) . . ?
O12 Fe3 Fe2 107.84(6) . . ?
O9 Fe3 Fe2 44.36(5) . . ?
O4 Fe3 Fe2 45.78(5) . . ?
O8 Fe3 Fe2 44.97(5) . . ?
O11 Fe4 O14 93.11(9) . . ?
O11 Fe4 O8 82.09(8) . . ?
O14 Fe4 O8 171.19(9) . . ?
O11 Fe4 O1 88.98(9) . . ?
O14 Fe4 O1 93.78(9) . . ?
O8 Fe4 O1 93.51(8) . . ?
O11 Fe4 O15 176.47(9) . . ?
O14 Fe4 O15 88.07(9) . . ?
O8 Fe4 O15 97.16(9) . . ?
O1 Fe4 O15 87.63(9) . . ?
O11 Fe4 O13 94.64(9) . . ?
O14 Fe4 O13 82.54(9) . . ?
O8 Fe4 O13 90.46(8) . . ?
O1 Fe4 O13 174.96(9) . . ?
O15 Fe4 O13 88.81(9) . . ?
O8 Fe5 O18 96.89(8) . . ?
O8 Fe5 O7 82.95(8) . . ?
O18 Fe5 O7 96.82(9) . . ?
O8 Fe5 O17 101.97(9) . . ?
O18 Fe5 O17 88.72(9) . . ?
O7 Fe5 O17 172.15(9) . . ?
O8 Fe5 O16 100.43(9) . . ?
O18 Fe5 O16 162.33(9) . . ?
O7 Fe5 O16 88.78(9) . . ?
O17 Fe5 O16 84.32(9) . . ?
O8 Fe5 N2 160.64(9) . . ?
O18 Fe5 N2 80.62(9) . . ?
O7 Fe5 N2 78.33(9) . . ?
O17 Fe5 N2 97.19(10) . . ?
O16 Fe5 N2 84.16(9) . . ?
O8 Fe5 Fe2 43.80(6) . . ?
O18 Fe5 Fe2 90.51(6) . . ?
O7 Fe5 Fe2 40.61(6) . . ?
O17 Fe5 Fe2 145.34(7) . . ?
O16 Fe5 Fe2 104.41(7) . . ?
N2 Fe5 Fe2 116.85(7) . . ?
O20 Fe6 O10 94.62(9) . . ?
O20 Fe6 O18 92.59(9) . . ?
O10 Fe6 O18 90.31(9) . . ?
O20 Fe6 O9 170.96(9) . . ?
O10 Fe6 O9 80.81(8) . . ?
O18 Fe6 O9 95.21(8) . . ?
O20 Fe6 O19 90.98(9) . . ?
O10 Fe6 O19 173.48(9) . . ?
O18 Fe6 O19 86.10(9) . . ?
O9 Fe6 O19 94.09(8) . . ?
O20 Fe6 O21 84.19(9) . . ?
O10 Fe6 O21 91.10(9) . . ?
O18 Fe6 O21 176.58(9) . . ?
O9 Fe6 O21 88.09(8) . . ?
O19 Fe6 O21 92.79(9) . . ?
O9 Fe7 O6 81.60(8) . . ?
O9 Fe7 O24 100.78(8) . . ?
O6 Fe7 O24 95.29(9) . . ?
O9 Fe7 O23 101.15(9) . . ?
O6 Fe7 O23 175.65(9) . . ?
O24 Fe7 O23 87.53(9) . . ?
O9 Fe7 O22 98.92(8) . . ?
O6 Fe7 O22 86.61(9) . . ?
O24 Fe7 O22 160.28(8) . . ?
O23 Fe7 O22 89.62(9) . . ?
O9 Fe7 N3 160.54(9) . . ?
O6 Fe7 N3 78.97(9) . . ?
O24 Fe7 N3 79.88(9) . . ?
O23 Fe7 N3 98.31(9) . . ?
O22 Fe7 N3 81.23(9) . . ?
O9 Fe7 Fe2 42.95(6) . . ?
O6 Fe7 Fe2 40.13(6) . . ?
O24 Fe7 Fe2 91.96(6) . . ?
O23 Fe7 Fe2 143.26(7) . . ?
O22 Fe7 Fe2 101.85(6) . . ?
N3 Fe7 Fe2 117.77(7) . . ?
O12 Fe8 O4 81.45(8) . . ?
O12 Fe8 O24 91.55(8) . . ?
O4 Fe8 O24 93.97(8) . . ?
O12 Fe8 O25 93.57(9) . . ?
O4 Fe8 O25 172.91(9) . . ?
O24 Fe8 O25 91.20(8) . . ?
O12 Fe8 O26 178.52(10) . . ?
O4 Fe8 O26 97.99(8) . . ?
O24 Fe8 O26 87.12(9) . . ?
O25 Fe8 O26 87.11(9) . . ?
O12 Fe8 O27 94.08(9) . . ?
O4 Fe8 O27 89.31(8) . . ?
O24 Fe8 O27 173.85(9) . . ?
O25 Fe8 O27 86.01(9) . . ?
O26 Fe8 O27 87.27(9) . . ?
C2 O1 Fe4 119.77(19) . . ?
C2 O1 Fe1 111.41(18) . . ?
Fe4 O1 Fe1 128.37(11) . . ?
C32 O2 Fe1 128.5(2) . . ?
C4 O3 Fe2 133.61(19) . . ?
C4 O3 Fe1 121.10(19) . . ?
Fe2 O3 Fe1 99.68(9) . . ?
Fe1 O4 Fe8 115.46(10) . . ?
Fe1 O4 Fe2 95.65(8) . . ?
Fe8 O4 Fe2 134.82(10) . . ?
Fe1 O4 Fe3 132.75(10) . . ?
Fe8 O4 Fe3 95.78(8) . . ?
Fe2 O4 Fe3 84.28(7) . . ?
C25 O5 Fe1 125.5(2) . . ?
C16 O6 Fe2 136.74(19) . . ?
C16 O6 Fe7 120.00(18) . . ?
Fe2 O6 Fe7 98.76(9) . . ?
C12 O7 Fe2 137.02(19) . . ?
C12 O7 Fe5 120.83(18) . . ?
Fe2 O7 Fe5 97.91(9) . . ?
Fe5 O8 Fe4 114.62(10) . . ?
Fe5 O8 Fe2 95.50(8) . . ?
Fe4 O8 Fe2 135.85(10) . . ?
Fe5 O8 Fe3 134.61(10) . . ?
Fe4 O8 Fe3 94.71(8) . . ?
Fe2 O8 Fe3 84.56(7) . . ?
Fe7 O9 Fe6 116.51(10) . . ?
Fe7 O9 Fe2 96.37(8) . . ?
Fe6 O9 Fe2 131.90(10) . . ?
Fe7 O9 Fe3 132.10(10) . . ?
Fe6 O9 Fe3 95.39(8) . . ?
Fe2 O9 Fe3 85.67(7) . . ?
C22 O10 Fe3 121.96(18) . . ?
C22 O10 Fe6 130.44(19) . . ?
Fe3 O10 Fe6 107.56(9) . . ?
C20 O11 Fe3 121.56(19) . . ?
C20 O11 Fe4 130.86(19) . . ?
Fe3 O11 Fe4 107.12(10) . . ?
C24 O12 Fe3 120.85(18) . . ?
C24 O12 Fe8 131.91(18) . . ?
Fe3 O12 Fe8 106.83(9) . . ?
C74 O13 Fe4 132.3(2) . . ?
C67 O14 Fe4 136.7(2) . . ?
C39 O15 Fe4 137.5(2) . . ?
C39 O16 Fe5 125.4(2) . . ?
C74 O17 Fe5 128.7(2) . . ?
C10 O18 Fe5 111.28(18) . . ?
C10 O18 Fe6 117.49(18) . . ?
Fe5 O18 Fe6 130.10(11) . . ?
C60 O19 Fe6 137.3(2) . . ?
C46 O20 Fe6 136.8(2) . . ?
C53 O21 Fe6 137.8(2) . . ?
C60 O22 Fe7 129.5(2) . . ?
C53 O23 Fe7 124.5(2) . . ?
C14 O24 Fe8 121.17(18) . . ?
C14 O24 Fe7 111.61(17) . . ?
Fe8 O24 Fe7 127.17(10) . . ?
C81 O25 Fe8 138.4(2) . . ?
C32 O26 Fe8 136.3(2) . . ?
C25 O27 Fe8 135.9(2) . . ?
C18 O31 H31 109.5 . . ?
C6 O32 H32 109.5 . . ?
C8 O33 H33 109.5 . . ?
C3 N1 C5 112.0(2) . . ?
C3 N1 C1 111.3(3) . . ?
C5 N1 C1 110.6(3) . . ?
C3 N1 Fe1 104.21(18) . . ?
C5 N1 Fe1 112.81(19) . . ?
C1 N1 Fe1 105.56(19) . . ?
C11 N2 C9 111.6(3) . . ?
C11 N2 C7 112.4(3) . . ?
C9 N2 C7 112.3(3) . . ?
C11 N2 Fe5 104.89(19) . . ?
C9 N2 Fe5 104.85(18) . . ?
C7 N2 Fe5 110.23(19) . . ?
C15 N3 C13 111.2(2) . . ?
C15 N3 C17 113.8(2) . . ?
C13 N3 C17 111.4(2) . . ?
C15 N3 Fe7 103.46(18) . . ?
C13 N3 Fe7 105.85(18) . . ?
C17 N3 Fe7 110.60(19) . . ?
C23 N4 C21 114.0(3) . . ?
C23 N4 C19 113.7(3) . . ?
C21 N4 C19 113.3(3) . . ?
N1 C1 C2 109.3(3) . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
H1B C1 H1A 108.3 . . ?
O1 C2 C1 108.0(3) . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
O1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
H2B C2 H2A 108.4 . . ?
N1 C3 C4 110.4(3) . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N1 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
H3B C3 H3A 108.1 . . ?
O3 C4 C3 107.3(3) . . ?
O3 C4 H4B 110.3 . . ?
C3 C4 H4B 110.3 . . ?
O3 C4 H4A 110.3 . . ?
C3 C4 H4A 110.3 . . ?
H4B C4 H4A 108.5 . . ?
N1 C5 C6 115.3(3) . . ?
N1 C5 H5B 108.5 . . ?
C6 C5 H5B 108.5 . . ?
N1 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
H5B C5 H5A 107.5 . . ?
O32 C6 C5 110.9(3) . . ?
O32 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
O32 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
H6B C6 H6A 108.0 . . ?
N2 C7 C8 117.2(3) . . ?
N2 C7 H7B 108.0 . . ?
C8 C7 H7B 108.0 . . ?
N2 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 . . ?
H7B C7 H7A 107.2 . . ?
O33 C8 C7 107.6(3) . . ?
O33 C8 H8B 110.2 . . ?
C7 C8 H8B 110.2 . . ?
O33 C8 H8A 110.2 . . ?
C7 C8 H8A 110.2 . . ?
H8B C8 H8A 108.5 . . ?
N2 C9 C10 109.0(3) . . ?
N2 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
N2 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
H9B C9 H9A 108.3 . . ?
O18 C10 C9 107.2(3) . . ?
O18 C10 H10B 110.3 . . ?
C9 C10 H10B 110.3 . . ?
O18 C10 H10A 110.3 . . ?
C9 C10 H10A 110.3 . . ?
H10B C10 H10A 108.5 . . ?
N2 C11 C12 109.9(3) . . ?
N2 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N2 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
H11B C11 H11A 108.2 . . ?
O7 C12 C11 108.0(3) . . ?
O7 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
O7 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
H12B C12 H12A 108.4 . . ?
N3 C13 C14 109.4(2) . . ?
N3 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N3 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
H13B C13 H13A 108.2 . . ?
O24 C14 C13 108.0(2) . . ?
O24 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
O24 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
H14B C14 H14A 108.4 . . ?
N3 C15 C16 110.4(3) . . ?
N3 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
N3 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
H15B C15 H15A 108.1 . . ?
O6 C16 C15 107.4(3) . . ?
O6 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
O6 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
H16B C16 H16A 108.5 . . ?
N3 C17 C18 118.3(3) . . ?
N3 C17 H17B 107.7 . . ?
C18 C17 H17B 107.7 . . ?
N3 C17 H17A 107.7 . . ?
C18 C17 H17A 107.7 . . ?
H17B C17 H17A 107.1 . . ?
O31 C18 C17 113.9(3) . . ?
O31 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
O31 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
H18B C18 H18A 107.7 . . ?
N4 C19 C20 107.6(3) . . ?
N4 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
N4 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
H19B C19 H19A 108.5 . . ?
O11 C20 C19 106.3(3) . . ?
O11 C20 H20B 110.5 . . ?
C19 C20 H20B 110.5 . . ?
O11 C20 H20A 110.5 . . ?
C19 C20 H20A 110.5 . . ?
H20B C20 H20A 108.7 . . ?
N4 C21 C22 108.6(3) . . ?
N4 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
N4 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
H21B C21 H21A 108.4 . . ?
O10 C22 C21 107.5(3) . . ?
O10 C22 H22B 110.2 . . ?
C21 C22 H22B 110.2 . . ?
O10 C22 H22A 110.2 . . ?
C21 C22 H22A 110.2 . . ?
H22B C22 H22A 108.5 . . ?
N4 C23 C24 107.9(2) . . ?
N4 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
N4 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
H23B C23 H23A 108.4 . . ?
O12 C24 C23 107.1(2) . . ?
O12 C24 H24B 110.3 . . ?
C23 C24 H24B 110.3 . . ?
O12 C24 H24A 110.3 . . ?
C23 C24 H24A 110.3 . . ?
H24B C24 H24A 108.5 . . ?
O27 C25 O5 125.2(3) . . ?
O27 C25 C26 117.5(3) . . ?
O5 C25 C26 117.3(3) . . ?
C27 C26 C31 119.6(4) . . ?
C27 C26 C25 119.5(3) . . ?
C31 C26 C25 120.9(3) . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C29 C28 C27 119.6(5) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C26 C31 C30 119.5(4) . . ?
C26 C31 H31A 120.3 . . ?
C30 C31 H31A 120.3 . . ?
O2 C32 O26 124.6(3) . . ?
O2 C32 C33 118.7(3) . . ?
O26 C32 C33 116.7(3) . . ?
C34 C33 C38 119.1(3) . . ?
C34 C33 C32 119.9(3) . . ?
C38 C33 C32 120.9(3) . . ?
C33 C34 C35 120.8(4) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36A 120.1 . . ?
C35 C36 H36A 120.1 . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37A 119.6 . . ?
C38 C37 H37A 119.6 . . ?
C37 C38 C33 119.5(3) . . ?
C37 C38 H38A 120.2 . . ?
C33 C38 H38A 120.2 . . ?
O15 C39 O16 125.7(3) . . ?
O15 C39 C40 116.4(3) . . ?
O16 C39 C40 117.9(3) . . ?
C45 C40 C41 119.0(3) . . ?
C45 C40 C39 120.6(3) . . ?
C41 C40 C39 120.3(3) . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C44 120.8(4) . . ?
C42 C43 H43A 119.6 . . ?
C44 C43 H43A 119.6 . . ?
C43 C44 C45 119.6(4) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
C40 C45 C44 120.7(4) . . ?
C40 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
O29 C46 O20 122.3(3) . . ?
O29 C46 C47 119.4(3) . . ?
O20 C46 C47 118.3(3) . . ?
C52 C47 C48 119.2(4) . . ?
C52 C47 C46 121.5(3) . . ?
C48 C47 C46 119.3(3) . . ?
C49 C48 C47 119.7(4) . . ?
C49 C48 H48A 120.1 . . ?
C47 C48 H48A 120.1 . . ?
C48 C49 C50 120.9(4) . . ?
C48 C49 H49A 119.6 . . ?
C50 C49 H49A 119.6 . . ?
C51 C50 C49 119.3(4) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
C50 C51 C52 119.6(5) . . ?
C50 C51 H51A 120.2 . . ?
C52 C51 H51A 120.2 . . ?
C47 C52 C51 121.3(4) . . ?
C47 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
O21 C53 O23 125.4(3) . . ?
O21 C53 C54 116.9(3) . . ?
O23 C53 C54 117.7(3) . . ?
C55 C54 C59 119.4(3) . . ?
C55 C54 C53 120.7(3) . . ?
C59 C54 C53 119.6(3) . . ?
C54 C55 C56 119.7(3) . . ?
C54 C55 H55A 120.1 . . ?
C56 C55 H55A 120.1 . . ?
C57 C56 C55 120.5(4) . . ?
C57 C56 H56A 119.8 . . ?
C55 C56 H56A 119.8 . . ?
C58 C57 C56 120.0(3) . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C57 C58 C59 120.6(4) . . ?
C57 C58 H58A 119.7 . . ?
C59 C58 H58A 119.7 . . ?
C58 C59 C54 119.8(3) . . ?
C58 C59 H59A 120.1 . . ?
C54 C59 H59A 120.1 . . ?
O22 C60 O19 125.1(3) . . ?
O22 C60 C61 117.4(3) . . ?
O19 C60 C61 117.6(3) . . ?
C62 C61 C66 119.5(3) . . ?
C62 C61 C60 120.3(3) . . ?
C66 C61 C60 120.2(3) . . ?
C63 C62 C61 119.9(3) . . ?
C63 C62 H62A 120.1 . . ?
C61 C62 H62A 120.1 . . ?
C62 C63 C64 120.5(4) . . ?
C62 C63 H63A 119.8 . . ?
C64 C63 H63A 119.8 . . ?
C65 C64 C63 120.2(3) . . ?
C65 C64 H64A 119.9 . . ?
C63 C64 H64A 119.9 . . ?
C64 C65 C66 120.2(4) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
C65 C66 C61 119.7(3) . . ?
C65 C66 H66A 120.1 . . ?
C61 C66 H66A 120.1 . . ?
O28 C67 O14 123.9(3) . . ?
O28 C67 C68 119.3(3) . . ?
O14 C67 C68 116.7(3) . . ?
C73 C68 C69 119.3(4) . . ?
C73 C68 C67 120.7(3) . . ?
C69 C68 C67 119.9(3) . . ?
C70 C69 C68 119.9(4) . . ?
C70 C69 H69A 120.1 . . ?
C68 C69 H69A 120.1 . . ?
C69 C70 C71 120.5(4) . . ?
C69 C70 H70A 119.8 . . ?
C71 C70 H70A 119.8 . . ?
C72 C71 C70 119.8(4) . . ?
C72 C71 H71A 120.1 . . ?
C70 C71 H71A 120.1 . . ?
C71 C72 C73 119.8(4) . . ?
C71 C72 H72A 120.1 . . ?
C73 C72 H72A 120.1 . . ?
C68 C73 C72 120.7(4) . . ?
C68 C73 H73A 119.6 . . ?
C72 C73 H73A 119.6 . . ?
O13 C74 O17 124.7(3) . . ?
O13 C74 C75 118.9(3) . . ?
O17 C74 C75 116.3(3) . . ?
C80 C75 C76 119.4(3) . . ?
C80 C75 C74 120.5(3) . . ?
C76 C75 C74 120.1(3) . . ?
C77 C76 C75 120.4(4) . . ?
C77 C76 H76A 119.8 . . ?
C75 C76 H76A 119.8 . . ?
C78 C77 C76 120.3(4) . . ?
C78 C77 H77A 119.8 . . ?
C76 C77 H77A 119.8 . . ?
C77 C78 C79 119.9(4) . . ?
C77 C78 H78A 120.1 . . ?
C79 C78 H78A 120.1 . . ?
C78 C79 C80 120.5(4) . . ?
C78 C79 H79A 119.7 . . ?
C80 C79 H79A 119.7 . . ?
C75 C80 C79 119.4(4) . . ?
C75 C80 H80A 120.3 . . ?
C79 C80 H80A 120.3 . . ?
O30 C81 O25 124.8(3) . . ?
O30 C81 C82 119.7(3) . . ?
O25 C81 C82 115.6(3) . . ?
C83 C82 C87 118.5(3) . . ?
C83 C82 C81 120.3(3) . . ?
C87 C82 C81 121.1(3) . . ?
C82 C83 C84 120.1(3) . . ?
C82 C83 H83A 119.9 . . ?
C84 C83 H83A 119.9 . . ?
C85 C84 C83 120.2(4) . . ?
C85 C84 H84A 119.9 . . ?
C83 C84 H84A 119.9 . . ?
C86 C85 C84 120.0(4) . . ?
C86 C85 H85A 120.0 . . ?
C84 C85 H85A 120.0 . . ?
C85 C86 C87 120.1(3) . . ?
C85 C86 H86A 120.0 . . ?
C87 C86 H86A 120.0 . . ?
C86 C87 C82 121.1(3) . . ?
C86 C87 H87A 119.4 . . ?
C82 C87 H87A 119.4 . . ?
N5 C88 C89 176.6(8) . . ?
C88 C89 H89C 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89C C89 H89B 109.5 . . ?
C88 C89 H89A 109.5 . . ?
H89C C89 H89A 109.5 . . ?
H89B C89 H89A 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O4 1.938(2) . ?
Fe1 O3 1.975(2) . ?
Fe1 O5 1.996(2) . ?
Fe1 O1 2.011(2) . ?
Fe1 O2 2.074(2) . ?
Fe1 N1 2.265(3) . ?
Fe2 O3 1.939(2) . ?
Fe2 O6 1.941(2) . ?
Fe2 O7 1.952(2) . ?
Fe2 O9 2.040(2) . ?
Fe2 O8 2.065(2) . ?
Fe2 O4 2.095(2) . ?
Fe2 Fe3 2.9093(6) . ?
Fe2 Fe5 2.9701(6) . ?
Fe2 Fe7 2.9758(6) . ?
Fe3 O10 1.929(2) . ?
Fe3 O11 1.934(2) . ?
Fe3 O12 1.939(2) . ?
Fe3 O9 2.234(2) . ?
Fe3 O4 2.238(2) . ?
Fe3 O8 2.254(2) . ?
Fe4 O11 1.954(2) . ?
Fe4 O14 1.986(2) . ?
Fe4 O8 1.991(2) . ?
Fe4 O1 1.997(2) . ?
Fe4 O15 2.032(2) . ?
Fe4 O13 2.092(2) . ?
Fe5 O8 1.946(2) . ?
Fe5 O18 1.981(2) . ?
Fe5 O7 1.986(2) . ?
Fe5 O17 1.989(2) . ?
Fe5 O16 2.074(2) . ?
Fe5 N2 2.252(3) . ?
Fe6 O20 1.957(2) . ?
Fe6 O10 1.968(2) . ?
Fe6 O18 1.984(2) . ?
Fe6 O9 2.012(2) . ?
Fe6 O19 2.043(2) . ?
Fe6 O21 2.072(2) . ?
Fe7 O9 1.952(2) . ?
Fe7 O6 1.980(2) . ?
Fe7 O24 1.993(2) . ?
Fe7 O23 2.003(2) . ?
Fe7 O22 2.050(2) . ?
Fe7 N3 2.269(2) . ?
Fe8 O12 1.968(2) . ?
Fe8 O4 1.985(2) . ?
Fe8 O24 1.992(2) . ?
Fe8 O25 1.996(2) . ?
Fe8 O26 2.023(2) . ?
Fe8 O27 2.078(2) . ?
O1 C2 1.423(4) . ?
O2 C32 1.255(4) . ?
O3 C4 1.409(3) . ?
O5 C25 1.265(4) . ?
O6 C16 1.418(4) . ?
O7 C12 1.419(4) . ?
O10 C22 1.428(4) . ?
O11 C20 1.436(4) . ?
O12 C24 1.427(3) . ?
O13 C74 1.259(4) . ?
O14 C67 1.307(4) . ?
O15 C39 1.256(4) . ?
O16 C39 1.260(4) . ?
O17 C74 1.266(4) . ?
O18 C10 1.442(4) . ?
O19 C60 1.260(4) . ?
O20 C46 1.297(4) . ?
O21 C53 1.255(4) . ?
O22 C60 1.256(4) . ?
O23 C53 1.271(4) . ?
O24 C14 1.437(3) . ?
O25 C81 1.287(4) . ?
O26 C32 1.265(4) . ?
O27 C25 1.249(4) . ?
O28 C67 1.238(4) . ?
O29 C46 1.240(4) . ?
O30 C81 1.235(4) . ?
O31 C18 1.421(5) . ?
O31 H31 0.8400 . ?
O32 C6 1.426(4) . ?
O32 H32 0.8400 . ?
O33 C8 1.426(4) . ?
O33 H33 0.8400 . ?
N1 C3 1.482(4) . ?
N1 C5 1.484(4) . ?
N1 C1 1.498(4) . ?
N2 C11 1.482(4) . ?
N2 C9 1.489(4) . ?
N2 C7 1.500(4) . ?
N3 C15 1.487(4) . ?
N3 C13 1.492(4) . ?
N3 C17 1.501(4) . ?
N4 C23 1.470(4) . ?
N4 C21 1.470(4) . ?
N4 C19 1.472(4) . ?
N5 C88 1.123(8) . ?
C1 C2 1.501(5) . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
C3 C4 1.518(4) . ?
C3 H3B 0.9900 . ?
C3 H3A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4A 0.9900 . ?
C5 C6 1.514(4) . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
C7 C8 1.507(5) . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C9 C10 1.504(4) . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
C11 C12 1.528(5) . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C13 C14 1.512(4) . ?
C13 H13B 0.9900 . ?
C13 H13A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14A 0.9900 . ?
C15 C16 1.522(5) . ?
C15 H15B 0.9900 . ?
C15 H15A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16A 0.9900 . ?
C17 C18 1.505(5) . ?
C17 H17B 0.9900 . ?
C17 H17A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C20 1.506(5) . ?
C19 H19B 0.9900 . ?
C19 H19A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20A 0.9900 . ?
C21 C22 1.514(5) . ?
C21 H21B 0.9900 . ?
C21 H21A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22A 0.9900 . ?
C23 C24 1.515(4) . ?
C23 H23B 0.9900 . ?
C23 H23A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24A 0.9900 . ?
C25 C26 1.499(4) . ?
C26 C27 1.377(5) . ?
C26 C31 1.389(5) . ?
C27 C28 1.385(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.375(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.369(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.390(6) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.500(4) . ?
C33 C34 1.378(5) . ?
C33 C38 1.388(4) . ?
C34 C35 1.383(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.372(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.372(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.387(5) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.508(4) . ?
C40 C45 1.382(5) . ?
C40 C41 1.386(5) . ?
C41 C42 1.394(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.366(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.372(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.386(5) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.481(5) . ?
C47 C52 1.363(5) . ?
C47 C48 1.398(5) . ?
C48 C49 1.367(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.386(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.381(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.383(6) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.502(4) . ?
C54 C55 1.385(4) . ?
C54 C59 1.394(5) . ?
C55 C56 1.387(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.373(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.368(5) . ?
C57 H57A 0.9500 . ?
C58 C59 1.381(5) . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C60 C61 1.498(4) . ?
C61 C62 1.392(4) . ?
C61 C66 1.396(4) . ?
C62 C63 1.379(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.379(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.377(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.387(5) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C68 1.494(5) . ?
C68 C73 1.370(5) . ?
C68 C69 1.403(5) . ?
C69 C70 1.379(5) . ?
C69 H69A 0.9500 . ?
C70 C71 1.384(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.381(6) . ?
C71 H71A 0.9500 . ?
C72 C73 1.394(5) . ?
C72 H72A 0.9500 . ?
C73 H73A 0.9500 . ?
C74 C75 1.500(4) . ?
C75 C80 1.389(5) . ?
C75 C76 1.395(5) . ?
C76 C77 1.378(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.371(6) . ?
C77 H77A 0.9500 . ?
C78 C79 1.385(6) . ?
C78 H78A 0.9500 . ?
C79 C80 1.391(5) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C82 1.504(4) . ?
C82 C83 1.384(5) . ?
C82 C87 1.385(4) . ?
C83 C84 1.389(5) . ?
C83 H83A 0.9500 . ?
C84 C85 1.379(5) . ?
C84 H84A 0.9500 . ?
C85 C86 1.363(5) . ?
C85 H85A 0.9500 . ?
C86 C87 1.379(5) . ?
C86 H86A 0.9500 . ?
C87 H87A 0.9500 . ?
C88 C89 1.411(8) . ?
C89 H89C 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89A 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O31 H31 O28 0.84 1.98 2.795(4) 162.9 2_655
O32 H32 O30 0.84 1.87 2.700(3) 171.0 4_545
O33 H33 O32 0.84 1.91 2.731(4) 163.6 4_546
