#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003403.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_7003403
loop_
_publ_author_name
'Ferguson, Alan'
'McGregor, Julie'
'Parkin, Andrew'
'Murrie, Mark'
_publ_section_title
;
 Linking iron(iii) carboxylates into high-nuclearity complexes by using
 Bis-tris
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              731
_journal_page_last               733
_journal_paper_doi               10.1039/b715932c
_journal_year                    2008
_chemical_formula_moiety         'C86 H163.00 Fe10 N7 O44.00'
_chemical_formula_sum            'C86 H163 Fe10 N7 O44'
_chemical_formula_weight         2557.73
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-07-27
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6467(11)
_cell_length_b                   24.0903(12)
_cell_length_c                   20.2106(10)
_cell_measurement_reflns_used    7435
_cell_measurement_temperature    100
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     11513.1(10)
_computing_cell_refinement       APEXII
_computing_data_collection       'APEXII (Bruker, 2006)'
_computing_data_reduction        APEXII
_computing_molecular_graphics    MERCURY
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15509
_diffrn_reflns_theta_full        29.158
_diffrn_reflns_theta_max         29.158
_diffrn_reflns_theta_min         1.207
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             5360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0722
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         15509
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001278
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
314. 524. 326. 148. 37.6
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1434
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1434
_reflns_limit_h_max              32
_reflns_limit_h_min              0
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                8577
_reflns_number_total             73922
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.21
_oxford_diffrn_Wilson_scale      148.55
_oxford_refine_ls_scale          0.3133(2)
_oxford_structure_analysis_title 'jm8 in Pccn'
_cod_data_source_file            b715932c.txt
_cod_data_source_block           jm8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      'P c c n '
_cod_original_formula_sum        'C86 H163.00 Fe10 N7 O44.00'
_cod_database_code               7003403
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y,z+1/2
x+1/2,-y,-z+1/2
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe2 Fe -0.102701(19) 0.37179(2) -0.04352(2) 0.0148 1.0000 Uani . . . . . .
O2 O -0.06215(9) 0.43358(10) -0.07173(11) 0.0143 1.0000 Uani . . . . . .
Fe3 Fe -0.03996(2) 0.44980(2) -0.16386(2) 0.0158 1.0000 Uani . . . . . .
O3 O -0.07922(10) 0.51875(9) -0.14896(11) 0.0144 1.0000 Uani . . . . . .
Fe5 Fe -0.094747(18) 0.508312(19) -0.05559(2) 0.0123 1.0000 Uani . . . . . .
O6 O -0.10232(9) 0.49019(10) 0.03957(11) 0.0163 1.0000 Uani . . . . . .
C7 C -0.14884(13) 0.50857(15) 0.07801(16) 0.0172 0.875(5) Uani . . P 1 . .
C8 C -0.1697(5) 0.4626(9) 0.1248(11) 0.021(6) 0.125(5) Uiso D . P 2 . .
C9 C -0.13616(16) 0.49829(16) 0.15197(19) 0.0167 0.875(5) Uani . . P 1 . .
C10 C -0.08554(16) 0.53586(16) 0.1720(2) 0.0247 0.875(5) Uani . . P 1 . .
O11 O -0.03442(10) 0.51511(10) 0.14390(12) 0.0178 1.0000 Uani . . . . . .
C12 C -0.18912(17) 0.51308(18) 0.19123(19) 0.0210 0.875(5) Uani . . P 1 . .
O13 O -0.17940(13) 0.50746(16) 0.25964(15) 0.0292 0.875(5) Uani D . P 1 . .
N14 N -0.11664(11) 0.43999(12) 0.16001(14) 0.0160 1.0000 Uani D . . . . .
C15 C -0.15625(16) 0.39609(17) 0.1352(2) 0.0178 0.875(5) Uani . . P 1 . .
C16 C -0.1002(7) 0.3773(4) 0.1658(7) 0.039(8) 0.125(5) Uiso D . P 2 . .
C17 C -0.1510(12) 0.3620(14) 0.2118(15) 0.028(7) 0.125(5) Uiso D . P 2 . .
O18 O -0.1549(14) 0.3032(14) 0.2221(17) 0.053(8) 0.125(5) Uiso . . P 2 . .
C19 C -0.09393(16) 0.42467(18) 0.22654(19) 0.0195 0.875(5) Uani . . P 1 . .
C20 C -0.04854(15) 0.38065(16) 0.2179(2) 0.0245 0.875(5) Uani . . P 1 . .
O21 O -0.01022(9) 0.39800(10) 0.16677(12) 0.0160 1.0000 Uani . . . . . .
Fe4 Fe -0.067577(19) 0.58426(2) -0.19377(2) 0.0137 1.0000 Uani . . . . . .
C23 C -0.1024(12) 0.4839(5) 0.2138(5) 0.022(6) 0.125(5) Uiso D . P 2 . .
C24 C -0.12394(16) 0.35207(15) 0.09707(17) 0.0215 0.875(5) Uani . . P 2 . .
O25 O -0.08431(10) 0.37735(10) 0.05230(12) 0.0171 1.0000 Uani . . . . . .
O26 O -0.10756(13) 0.41360(12) -0.20456(14) 0.0308 1.0000 Uani . . . . . .
C27 C -0.13671(16) 0.37231(16) -0.18942(18) 0.0240 1.0000 Uani . . . . . .
O28 O -0.13805(12) 0.34976(12) -0.13298(14) 0.0262 1.0000 Uani . . . . . .
C29 C -0.1723(2) 0.3475(2) -0.2451(2) 0.0369 1.0000 Uani . . . . . .
C30 C -0.2197(3) 0.3146(4) -0.2202(3) 0.0786 1.0000 Uani . . . . . .
C31 C -0.1953(3) 0.3950(3) -0.2881(4) 0.0745 1.0000 Uani . . . . . .
C32 C -0.1319(3) 0.3161(4) -0.2888(3) 0.0755 1.0000 Uani . . . . . .
Fe1 Fe -0.045459(19) 0.44382(2) 0.09267(2) 0.0149 1.0000 Uani . . . . . .
O1 O 0.02043(10) 0.45174(10) 0.03782(11) 0.0159 1.0000 Uani D . . . . .
O35 O -0.14297(11) 0.59681(12) -0.24425(14) 0.0250 1.0000 Uani . . . . . .
C36 C -0.12517(15) 0.64287(16) -0.26786(19) 0.0231 1.0000 Uani . . . . . .
O37 O -0.07608(11) 0.65845(11) -0.25436(13) 0.0223 1.0000 Uani . . . . . .
C38 C -0.16327(18) 0.6765(2) -0.3136(2) 0.0360 1.0000 Uani . . . . . .
C39 C -0.1454(2) 0.7375(2) -0.3124(3) 0.0448 1.0000 Uani . . . . . .
C40 C -0.1557(3) 0.6528(3) -0.3833(3) 0.0534 1.0000 Uani . . . . . .
C41 C -0.2246(2) 0.6706(3) -0.2910(3) 0.0574 1.0000 Uani . . . . . .
O42 O -0.10038(11) 0.63427(10) -0.12238(12) 0.0200 1.0000 Uani . . . . . .
C43 C -0.13051(14) 0.62632(14) -0.07175(17) 0.0176 1.0000 Uani . . . . . .
O44 O -0.13666(10) 0.58029(10) -0.04313(12) 0.0168 1.0000 Uani . . . . . .
C45 C -0.15936(18) 0.67652(16) -0.0404(2) 0.0296 1.0000 Uani . . . . . .
C46 C -0.2159(2) 0.6598(2) -0.0098(3) 0.0494 1.0000 Uani . . . . . .
C47 C -0.1196(3) 0.6975(2) 0.0130(3) 0.0523 1.0000 Uani . . . . . .
C48 C -0.1701(3) 0.7210(2) -0.0933(3) 0.0493 1.0000 Uani . . . . . .
O49 O -0.04079(11) 0.54896(11) -0.27945(12) 0.0219 1.0000 Uani . . . . . .
C50 C -0.02719(15) 0.50108(15) -0.29840(17) 0.0187 1.0000 Uani . . . . . .
O51 O -0.01923(13) 0.46010(11) -0.26078(13) 0.0266 1.0000 Uani . . . . . .
C52 C -0.01644(18) 0.49332(17) -0.37252(18) 0.0262 1.0000 Uani . . . . . .
C53 C 0.0432(3) 0.5153(3) -0.3856(3) 0.0559 1.0000 Uani . . . 1 . .
C55 C -0.0215(3) 0.4335(2) -0.3919(2) 0.0504 1.0000 Uani . . . 1 . .
C57 C -0.0584(3) 0.5289(3) -0.4119(2) 0.0575 1.0000 Uani . . . 1 . .
O59 O -0.17788(10) 0.48000(10) -0.07233(12) 0.0177 1.0000 Uani . . . . . .
C60 C -0.20496(14) 0.44158(14) -0.04419(16) 0.0168 1.0000 Uani . . . . . .
O61 O -0.18229(10) 0.39746(11) -0.02263(13) 0.0195 1.0000 Uani . . . . . .
C62 C -0.26926(14) 0.44751(15) -0.03594(19) 0.0215 1.0000 Uani . . . . . .
C63 C -0.29533(17) 0.4212(2) -0.0977(2) 0.0338 1.0000 Uani . . . . . .
C64 C -0.28693(17) 0.50862(18) -0.0307(2) 0.0329 1.0000 Uani . . . . . .
C65 C -0.28987(16) 0.41667(19) 0.0256(2) 0.0304 1.0000 Uani . . . . . .
O66 O -0.03924(11) 0.31288(10) -0.06710(13) 0.0209 1.0000 Uani . . . . . .
C67 C -0.07245(16) 0.27271(15) -0.05242(19) 0.0224 1.0000 Uani . . . . . .
O68 O -0.11892(11) 0.28416(11) -0.02558(13) 0.0211 1.0000 Uani . . . . . .
C69 C -0.05882(18) 0.21333(16) -0.0716(2) 0.0294 1.0000 Uani . . . . . .
C70 C -0.0756(3) 0.1742(2) -0.0156(3) 0.0499 1.0000 Uani . . . . . .
C71 C -0.0976(3) 0.1989(2) -0.1312(3) 0.0486 1.0000 Uani . . . . . .
C72 C 0.0015(2) 0.2069(2) -0.0931(4) 0.0643 1.0000 Uani . . . . . .
C73 C 0.0152(3) 0.2229(2) 0.1773(3) 0.0470 1.0000 Uani . . . . . .
N74 N 0.0214(3) 0.1928(2) 0.2204(3) 0.0697 1.0000 Uani . . . . . .
C75 C 0.0075(3) 0.2594(2) 0.1211(3) 0.0486 1.0000 Uani . . . . . .
O4 O 0.00207(13) 0.37292(11) -0.16804(15) 0.0263 1.0000 Uani D . . . . .
C77 C 0.3773(3) 0.3616(3) 0.0960(4) 0.0603 1.0000 Uani . . . . . .
C78 C 0.3494(3) 0.3717(3) 0.1580(4) 0.0689 1.0000 Uani . . . . . .
N79 N 0.4006(3) 0.3522(3) 0.0473(4) 0.0883 1.0000 Uani . . . . . .
O80 O -0.22803(14) 0.54566(18) -0.17721(19) 0.0444 1.0000 Uani D . . . . .
C81 C 0.2500 0.7500 0.0284(4) 0.0437 1.0000 Uani DS T . . . .
C82 C 0.2500 0.7500 -0.0426(4) 0.0484 1.0000 Uani S T . . . .
N83 N 0.2500 0.7500 -0.0974(4) 0.0820 1.0000 Uani S T . . . .
H121 H -0.1995 0.5525 0.1816 0.0245 0.875(5) Uiso R . P 1 . .
H122 H -0.2208 0.4881 0.1776 0.0245 0.875(5) Uiso R . P 1 . .
H301 H -0.2415 0.2983 -0.2579 0.1039 1.0000 Uiso R . . . . .
H302 H -0.2447 0.3403 -0.1945 0.1039 1.0000 Uiso R . . . . .
H303 H -0.2060 0.2842 -0.1906 0.1039 1.0000 Uiso R . . . . .
H311 H -0.2183 0.3793 -0.3251 0.1005 1.0000 Uiso R . . . . .
H312 H -0.2196 0.4196 -0.2601 0.1005 1.0000 Uiso R . . . . .
H313 H -0.1632 0.4171 -0.3067 0.1005 1.0000 Uiso R . . . . .
H321 H -0.1532 0.2985 -0.3260 0.1195 1.0000 Uiso R . . . . .
H322 H -0.1029 0.3421 -0.3071 0.1195 1.0000 Uiso R . . . . .
H323 H -0.1128 0.2866 -0.2621 0.1195 1.0000 Uiso R . . . . .
H391 H -0.1703 0.7596 -0.3425 0.0525 1.0000 Uiso R . . . . .
H392 H -0.1488 0.7521 -0.2663 0.0525 1.0000 Uiso R . . . . .
H393 H -0.1053 0.7406 -0.3275 0.0525 1.0000 Uiso R . . . . .
H401 H -0.1798 0.6736 -0.4155 0.0641 1.0000 Uiso R . . . . .
H402 H -0.1151 0.6560 -0.3966 0.0641 1.0000 Uiso R . . . . .
H403 H -0.1669 0.6127 -0.3832 0.0641 1.0000 Uiso R . . . . .
H411 H -0.2501 0.6925 -0.3207 0.0739 1.0000 Uiso R . . . . .
H412 H -0.2285 0.6843 -0.2445 0.0739 1.0000 Uiso R . . . . .
H413 H -0.2354 0.6305 -0.2930 0.0739 1.0000 Uiso R . . . . .
H461 H -0.2346 0.6930 0.0103 0.0614 1.0000 Uiso R . . . . .
H462 H -0.2409 0.6439 -0.0449 0.0614 1.0000 Uiso R . . . . .
H463 H -0.2090 0.6312 0.0252 0.0614 1.0000 Uiso R . . . . .
H471 H -0.1364 0.7305 0.0357 0.0652 1.0000 Uiso R . . . . .
H472 H -0.0827 0.7081 -0.0076 0.0652 1.0000 Uiso R . . . . .
H473 H -0.1134 0.6672 0.0460 0.0652 1.0000 Uiso R . . . . .
H481 H -0.1894 0.7536 -0.0725 0.0615 1.0000 Uiso R . . . . .
H482 H -0.1331 0.7331 -0.1125 0.0615 1.0000 Uiso R . . . . .
H483 H -0.1946 0.7055 -0.1292 0.0615 1.0000 Uiso R . . . . .
H531 H 0.0524 0.5111 -0.4336 0.0883 1.0000 Uiso R . . 1 . .
H532 H 0.0452 0.5554 -0.3730 0.0883 1.0000 Uiso R . . 1 . .
H533 H 0.0710 0.4937 -0.3586 0.0883 1.0000 Uiso R . . 1 . .
H551 H -0.0143 0.4295 -0.4405 0.0697 1.0000 Uiso R . . 1 . .
H552 H -0.0605 0.4201 -0.3814 0.0697 1.0000 Uiso R . . 1 . .
H553 H 0.0067 0.4109 -0.3668 0.0697 1.0000 Uiso R . . 1 . .
H571 H -0.0514 0.5237 -0.4603 0.0750 1.0000 Uiso R . . 1 . .
H572 H -0.0529 0.5688 -0.4000 0.0750 1.0000 Uiso R . . 1 . .
H573 H -0.0980 0.5175 -0.4011 0.0750 1.0000 Uiso R . . 1 . .
H631 H -0.3375 0.4235 -0.0961 0.0424 1.0000 Uiso R . . . . .
H632 H -0.2812 0.4414 -0.1377 0.0424 1.0000 Uiso R . . . . .
H633 H -0.2835 0.3814 -0.1001 0.0424 1.0000 Uiso R . . . . .
H641 H -0.3289 0.5115 -0.0255 0.0403 1.0000 Uiso R . . . . .
H642 H -0.2750 0.5286 -0.0717 0.0403 1.0000 Uiso R . . . . .
H643 H -0.2680 0.5257 0.0086 0.0403 1.0000 Uiso R . . . . .
H651 H -0.3318 0.4208 0.0302 0.0377 1.0000 Uiso R . . . . .
H652 H -0.2708 0.4324 0.0656 0.0377 1.0000 Uiso R . . . . .
H653 H -0.2801 0.3764 0.0213 0.0377 1.0000 Uiso R . . . . .
H701 H -0.0664 0.1352 -0.0286 0.0643 1.0000 Uiso R . . . . .
H702 H -0.1172 0.1776 -0.0079 0.0643 1.0000 Uiso R . . . . .
H703 H -0.0548 0.1840 0.0259 0.0643 1.0000 Uiso R . . . . .
H711 H -0.0901 0.1598 -0.1456 0.0657 1.0000 Uiso R . . . . .
H712 H -0.0894 0.2248 -0.1686 0.0657 1.0000 Uiso R . . . . .
H713 H -0.1382 0.2026 -0.1179 0.0657 1.0000 Uiso R . . . . .
H721 H 0.0086 0.1672 -0.1050 0.0801 1.0000 Uiso R . . . . .
H722 H 0.0082 0.2309 -0.1327 0.0801 1.0000 Uiso R . . . . .
H723 H 0.0277 0.2182 -0.0567 0.0801 1.0000 Uiso R . . . . .
H751 H 0.0022 0.2984 0.1368 0.0620 1.0000 Uiso R . . . . .
H752 H 0.0417 0.2575 0.0921 0.0620 1.0000 Uiso R . . . . .
H753 H -0.0265 0.2475 0.0954 0.0620 1.0000 Uiso R . . . . .
H781 H 0.3345 0.4105 0.1599 0.0870 1.0000 Uiso R . . . . .
H782 H 0.3772 0.3659 0.1947 0.0870 1.0000 Uiso R . . . . .
H783 H 0.3174 0.3449 0.1630 0.0870 1.0000 Uiso R . . . . .
C701 C -0.14884(13) 0.50857(15) 0.07801(16) 0.0172 0.125(5) Uani D . P 2 . .
H71 H -0.1549 0.5495 0.0707 0.0171 0.875(5) Uiso . . P 1 . .
H72 H -0.1838 0.4882 0.0648 0.0171 0.875(5) Uiso . . P 1 . .
H7011 H -0.1370 0.5383 0.1098 0.0204 0.125(5) Uiso . . P 2 . .
H7012 H -0.1802 0.5225 0.0496 0.0204 0.125(5) Uiso . . P 2 . .
H171 H -0.1505 0.3821 0.2551 0.0429 0.125(5) Uiso R . P 2 . .
H172 H -0.1865 0.3713 0.1874 0.0429 0.125(5) Uiso R . P 2 . .
H191 H -0.0772 0.4582 0.2482 0.0219 0.875(5) Uiso R . P 1 . .
H192 H -0.1253 0.4099 0.2546 0.0219 0.875(5) Uiso R . P 1 . .
H151 H -0.1848 0.4135 0.1053 0.0219 0.875(5) Uiso R . P 1 . .
H152 H -0.1760 0.3786 0.1737 0.0219 0.875(5) Uiso R . P 1 . .
H81 H -0.1976 0.4779 0.1572 0.0250 0.125(5) Uiso R . P 2 . .
H82 H -0.1880 0.4326 0.0981 0.0250 0.125(5) Uiso R . P 2 . .
C201 C -0.04854(15) 0.38065(16) 0.2179(2) 0.0245 0.125(5) Uani D . P 2 . .
C241 C -0.12394(16) 0.35207(15) 0.09707(17) 0.0215 0.125(5) Uani D . P . . .
H2011 H -0.0500 0.4062 0.2565 0.0313 0.125(5) Uiso . . P 2 . .
H2012 H -0.0392 0.3417 0.2349 0.0313 0.125(5) Uiso . . P 2 . .
H2411 H -0.1641 0.3591 0.0837 0.0261 0.125(5) Uiso . . P . . .
H2412 H -0.1183 0.3100 0.0987 0.0261 0.125(5) Uiso . . P . . .
H201 H -0.0272 0.3749 0.2608 0.0313 0.875(5) Uiso . . P 1 . .
H202 H -0.0664 0.3438 0.2055 0.0313 0.875(5) Uiso . . P 1 . .
H241 H -0.1517 0.3283 0.0712 0.0261 0.875(5) Uiso . . P 2 . .
H242 H -0.1033 0.3267 0.1287 0.0261 0.875(5) Uiso . . P 2 . .
C101 C -0.08554(16) 0.53586(16) 0.1720(2) 0.0247 0.125(5) Uani D . P 2 . .
H13 H -0.213(2) 0.520(3) 0.277(3) 0.0500 0.875(5) Uiso D . P 1 . .
H41 H -0.008(3) 0.348(2) -0.142(3) 0.0500 1.0000 Uiso D . . . . .
H801 H -0.224(3) 0.516(2) -0.213(3) 0.0500 1.0000 Uiso D . . . . .
H802 H -0.209(2) 0.524(2) -0.145(3) 0.0500 1.0000 Uiso D . . . . .
H811 H 0.284(3) 0.754(7) 0.046(7) 0.0500 0.5000 Uiso D . . . . .
H42 H 0.001(3) 0.353(2) -0.201(2) 0.0500 1.0000 Uiso D . . . . .
H812 H 0.235(7) 0.717(4) 0.042(6) 0.0500 0.5000 Uiso D . . . . .
H181 H -0.1831 0.2930 0.2493 0.0626 0.125(5) Uiso R . P 2 . .
H813 H 0.222(5) 0.772(5) 0.044(7) 0.0500 0.5000 Uiso D . . . . .
H101 H -0.0923 0.5747 0.1556 0.0301 0.875(5) Uiso . . P 1 . .
H102 H -0.0820 0.5367 0.2214 0.0301 0.875(5) Uiso . . P 1 . .
H1011 H -0.0788 0.5701 0.1995 0.0301 0.125(5) Uiso . . P 2 . .
H1012 H -0.1148 0.5443 0.1377 0.0301 0.125(5) Uiso . . P 2 . .
H231 H -0.1358 0.4912 0.2430 0.0231 0.125(5) Uiso R . P 2 . .
H232 H -0.0700 0.4707 0.2414 0.0231 0.125(5) Uiso R . P 2 . .
H1 H 0.010(3) 0.446(2) -0.001(2) 0.0500 1.0000 Uiso D . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Fe2 . Fe3 . 27.97(7) yes
O2 . Fe2 . O25 . 97.58(10) yes
Fe3 . Fe2 . O25 . 124.17(7) yes
O2 . Fe2 . O28 . 98.40(11) yes
Fe3 . Fe2 . O28 . 72.12(8) yes
O25 . Fe2 . O28 . 163.70(10) yes
O2 . Fe2 . O61 . 107.37(10) yes
Fe3 . Fe2 . O61 . 112.60(7) yes
O25 . Fe2 . O61 . 88.84(10) yes
O28 . Fe2 . O61 . 83.37(11) yes
O2 . Fe2 . O66 . 95.85(10) yes
Fe3 . Fe2 . O66 . 84.30(7) yes
O25 . Fe2 . O66 . 96.27(10) yes
O28 . Fe2 . O66 . 85.27(11) yes
O61 . Fe2 . O66 . 155.37(10) yes
O2 . Fe2 . C67 . 126.50(11) yes
Fe3 . Fe2 . C67 . 110.50(9) yes
O25 . Fe2 . C67 . 94.12(11) yes
O28 . Fe2 . C67 . 78.87(12) yes
O61 . Fe2 . C67 . 124.94(11) yes
O2 . Fe2 . O68 . 156.67(10) yes
Fe3 . Fe2 . O68 . 136.85(7) yes
O25 . Fe2 . O68 . 86.66(10) yes
O28 . Fe2 . O68 . 79.92(11) yes
O61 . Fe2 . O68 . 95.61(10) yes
O66 . Fe2 . C67 . 30.84(11) yes
O66 . Fe2 . O68 . 60.84(9) yes
C67 . Fe2 . O68 . 30.18(11) yes
Fe2 . O2 . Fe3 . 125.78(13) yes
Fe2 . O2 . Fe5 . 118.36(12) yes
Fe3 . O2 . Fe5 . 94.52(10) yes
O11 2_565 Fe3 . O2 . 97.34(10) yes
O11 2_565 Fe3 . Fe2 . 118.23(7) yes
O2 . Fe3 . Fe2 . 26.24(7) yes
O11 2_565 Fe3 . O3 . 91.60(10) yes
O2 . Fe3 . O3 . 83.98(9) yes
Fe2 . Fe3 . O3 . 98.86(7) yes
O11 2_565 Fe3 . Fe5 . 92.03(7) yes
O2 . Fe3 . Fe5 . 42.90(7) yes
Fe2 . Fe3 . Fe5 . 62.414(15) yes
O3 . Fe3 . Fe5 . 41.38(7) yes
O11 2_565 Fe3 . O26 . 167.06(11) yes
O2 . Fe3 . O26 . 95.12(11) yes
Fe2 . Fe3 . O26 . 72.86(8) yes
O3 . Fe3 . O26 . 93.16(12) yes
Fe5 . Fe3 . O26 . 99.49(10) yes
O11 2_565 Fe3 . O51 . 86.02(11) yes
O2 . Fe3 . O51 . 175.28(11) yes
Fe2 . Fe3 . O51 . 149.09(8) yes
O3 . Fe3 . O51 . 99.29(10) yes
Fe5 . Fe3 . O51 . 140.61(8) yes
O11 2_565 Fe3 . O4 . 87.97(11) yes
O2 . Fe3 . O4 . 89.39(10) yes
Fe2 . Fe3 . O4 . 75.48(8) yes
O3 . Fe3 . O4 . 173.25(11) yes
Fe5 . Fe3 . O4 . 131.89(8) yes
O26 . Fe3 . O51 . 81.34(12) yes
O26 . Fe3 . O4 . 88.69(13) yes
O51 . Fe3 . O4 . 87.41(11) yes
Fe3 . O3 . Fe5 . 97.55(10) yes
Fe3 . O3 . Fe4 . 126.19(12) yes
Fe5 . O3 . Fe4 . 128.21(13) yes
Fe3 . Fe5 . O1 2_565 88.70(7) yes
Fe3 . Fe5 . O2 . 42.58(7) yes
O1 2_565 Fe5 . O2 . 97.04(10) yes
Fe3 . Fe5 . O3 . 41.06(7) yes
O1 2_565 Fe5 . O3 . 86.96(10) yes
O2 . Fe5 . O3 . 83.35(9) yes
Fe3 . Fe5 . O6 . 131.63(7) yes
O1 2_565 Fe5 . O6 . 90.63(9) yes
O2 . Fe5 . O6 . 89.70(10) yes
O3 . Fe5 . O6 . 172.30(10) yes
Fe3 . Fe5 . Fe4 . 63.800(15) yes
O1 2_565 Fe5 . Fe4 . 74.18(7) yes
O2 . Fe5 . Fe4 . 106.23(7) yes
O3 . Fe5 . Fe4 . 25.17(7) yes
O6 . Fe5 . Fe4 . 158.99(7) yes
Fe3 . Fe5 . O44 . 136.98(7) yes
O1 2_565 Fe5 . O44 . 89.76(10) yes
O2 . Fe5 . O44 . 173.11(10) yes
O3 . Fe5 . O44 . 95.93(10) yes
O6 . Fe5 . O44 . 91.37(10) yes
Fe3 . Fe5 . O59 . 97.93(7) yes
O1 2_565 Fe5 . O59 . 170.51(10) yes
O2 . Fe5 . O59 . 92.43(10) yes
O3 . Fe5 . O59 . 93.58(9) yes
O6 . Fe5 . O59 . 90.01(9) yes
Fe4 . Fe5 . O44 . 74.47(7) yes
Fe4 . Fe5 . O59 . 102.62(7) yes
O44 . Fe5 . O59 . 80.77(10) yes
Fe5 . O6 . C7 . 122.24(19) yes
Fe5 . O6 . Fe1 . 124.68(11) yes
C7 . O6 . Fe1 . 113.08(19) yes
Fe5 . O6 . C701 . 122.24(19) yes
Fe1 . O6 . C701 . 113.08(19) yes
O6 . C7 . C9 . 109.2(3) yes
O6 . C7 . H71 . 109.6 no
C9 . C7 . H71 . 109.1 no
O6 . C7 . H72 . 110.0 no
C9 . C7 . H72 . 109.9 no
H71 . C7 . H72 . 109.0 no
N14 . C8 . C701 . 106.1(7) yes
N14 . C8 . H81 . 111.3 no
C701 . C8 . H81 . 110.5 no
N14 . C8 . H82 . 110.2 no
C701 . C8 . H82 . 109.2 no
H81 . C8 . H82 . 109.5 no
C7 . C9 . C10 . 108.0(3) yes
C7 . C9 . C12 . 107.9(3) yes
C10 . C9 . C12 . 111.1(3) yes
C7 . C9 . N14 . 108.5(3) yes
C10 . C9 . N14 . 106.4(3) yes
C12 . C9 . N14 . 114.8(3) yes
C9 . C10 . O11 . 110.2(3) yes
C9 . C10 . H101 . 109.5 no
O11 . C10 . H101 . 109.2 no
C9 . C10 . H102 . 109.7 no
O11 . C10 . H102 . 109.4 no
H101 . C10 . H102 . 108.9 no
C10 . O11 . Fe3 2_565 121.2(2) yes
C10 . O11 . Fe1 . 113.1(2) yes
Fe3 2_565 O11 . Fe1 . 125.29(12) yes
Fe3 2_565 O11 . C101 . 121.2(2) yes
Fe1 . O11 . C101 . 113.1(2) yes
C9 . C12 . O13 . 110.8(3) yes
C9 . C12 . H121 . 108.7 no
O13 . C12 . H121 . 108.9 no
C9 . C12 . H122 . 109.4 no
O13 . C12 . H122 . 109.6 no
H121 . C12 . H122 . 109.5 no
C12 . O13 . H13 . 101(4) no
C8 . N14 . C9 . 50.5(9) yes
C8 . N14 . C15 . 65.6(8) yes
C9 . N14 . C15 . 115.9(3) yes
C8 . N14 . C16 . 125.3(10) yes
C9 . N14 . C16 . 175.8(5) yes
C15 . N14 . C16 . 59.9(5) yes
C8 . N14 . C19 . 142.7(9) yes
C9 . N14 . C19 . 116.3(3) yes
C15 . N14 . C19 . 110.5(3) yes
C16 . N14 . C19 . 66.7(4) yes
C8 . N14 . C23 . 105.0(15) yes
C9 . N14 . C23 . 60.0(8) yes
C15 . N14 . C23 . 148.1(9) yes
C16 . N14 . C23 . 123.5(8) yes
C19 . N14 . C23 . 57.4(7) yes
C8 . N14 . Fe1 . 109.1(7) yes
C9 . N14 . Fe1 . 97.6(2) yes
C15 . N14 . Fe1 . 107.8(2) yes
C16 . N14 . Fe1 . 84.0(8) yes
C19 . N14 . Fe1 . 107.2(2) yes
C23 . N14 . Fe1 . 104.1(9) yes
N14 . C15 . H151 . 109.1 no
N14 . C15 . H152 . 109.2 no
H151 . C15 . H152 . 109.5 no
N14 . C15 . C241 . 110.4(3) yes
H151 . C15 . C241 . 109.0 no
H152 . C15 . C241 . 109.6 no
N14 . C16 . C17 . 94.7(15) yes
N14 . C16 . C24 . 102.2(6) yes
C17 . C16 . C24 . 99.0(15) yes
N14 . C16 . Fe1 . 58.2(6) yes
C17 . C16 . Fe1 . 152.6(14) yes
C24 . C16 . Fe1 . 85.0(8) yes
N14 . C16 . C201 . 100.8(6) yes
C17 . C16 . C201 . 101.9(15) yes
C24 . C16 . C201 . 147.3(11) yes
Fe1 . C16 . C201 . 87.8(8) yes
N14 . C16 . C241 . 102.2(6) yes
C17 . C16 . C241 . 99.0(15) yes
Fe1 . C16 . C241 . 85.0(8) yes
C201 . C16 . C241 . 147.3(11) yes
C16 . C17 . O18 . 112(2) yes
C16 . C17 . H171 . 113.5 no
O18 . C17 . H171 . 110.6 no
C16 . C17 . H172 . 107.3 no
O18 . C17 . H172 . 103.8 no
H171 . C17 . H172 . 109.5 no
C17 . O18 . H181 . 113.9 no
N14 . C19 . C20 . 108.8(3) yes
N14 . C19 . H191 . 109.7 no
C20 . C19 . H191 . 109.6 no
N14 . C19 . H192 . 109.4 no
C20 . C19 . H192 . 109.9 no
H191 . C19 . H192 . 109.5 no
C19 . C20 . O21 . 109.0(3) yes
C19 . C20 . H201 . 110.4 no
O21 . C20 . H201 . 110.0 no
C19 . C20 . H202 . 110.3 no
O21 . C20 . H202 . 109.9 no
H201 . C20 . H202 . 107.3 no
C20 . O21 . Fe4 2_565 117.0(2) yes
C20 . O21 . Fe1 . 115.3(2) yes
Fe4 2_565 O21 . Fe1 . 117.94(12) yes
Fe4 2_565 O21 . C201 . 117.0(2) yes
Fe1 . O21 . C201 . 115.3(2) yes
O21 2_565 Fe4 . O3 . 100.95(10) yes
O21 2_565 Fe4 . Fe5 . 93.78(7) yes
O3 . Fe4 . Fe5 . 26.62(7) yes
O21 2_565 Fe4 . Fe1 2_565 31.65(7) yes
O3 . Fe4 . Fe1 2_565 69.79(7) yes
Fe5 . Fe4 . Fe1 2_565 63.390(13) yes
O21 2_565 Fe4 . O35 . 155.26(11) yes
O3 . Fe4 . O35 . 103.79(10) yes
Fe5 . Fe4 . O35 . 108.65(8) yes
Fe1 2_565 Fe4 . O35 . 171.93(8) yes
O21 2_565 Fe4 . C36 . 124.08(12) yes
O3 . Fe4 . C36 . 134.97(12) yes
Fe5 . Fe4 . C36 . 134.59(9) yes
Fe1 2_565 Fe4 . C36 . 154.66(10) yes
O35 . Fe4 . C36 . 31.20(12) yes
O21 2_565 Fe4 . O37 . 93.67(10) yes
O3 . Fe4 . O37 . 165.37(10) yes
Fe5 . Fe4 . O37 . 152.48(7) yes
Fe1 2_565 Fe4 . O37 . 124.68(7) yes
O35 . Fe4 . O37 . 61.60(10) yes
O21 2_565 Fe4 . O42 . 91.78(10) yes
O3 . Fe4 . O42 . 95.85(10) yes
Fe5 . Fe4 . O42 . 70.37(7) yes
Fe1 2_565 Fe4 . O42 . 89.51(7) yes
O35 . Fe4 . O42 . 86.26(11) yes
O21 2_565 Fe4 . O49 . 92.06(10) yes
O3 . Fe4 . O49 . 96.16(10) yes
Fe5 . Fe4 . O49 . 122.28(8) yes
Fe1 2_565 Fe4 . O49 . 100.50(8) yes
O35 . Fe4 . O49 . 84.82(11) yes
C36 . Fe4 . O37 . 30.41(11) yes
C36 . Fe4 . O42 . 83.17(12) yes
O37 . Fe4 . O42 . 82.95(10) yes
C36 . Fe4 . O49 . 83.93(12) yes
O37 . Fe4 . O49 . 83.85(10) yes
O42 . Fe4 . O49 . 166.46(10) yes
N14 . C23 . C101 . 102.8(7) yes
N14 . C23 . H231 . 111.2 no
C101 . C23 . H231 . 112.3 no
N14 . C23 . H232 . 109.8 no
C101 . C23 . H232 . 111.1 no
H231 . C23 . H232 . 109.5 no
C16 . C24 . O25 . 99.0(8) yes
C16 . C24 . H2411 . 119.8 no
O25 . C24 . H2411 . 112.1 no
C16 . C24 . H2412 . 107.4 no
O25 . C24 . H2412 . 110.8 no
H2411 . C24 . H2412 . 107.5 no
C16 . C24 . H241 . 151.4 no
O25 . C24 . H241 . 109.6 no
H2411 . C24 . H241 . 49.0 no
H2412 . C24 . H241 . 62.8 no
C16 . C24 . H242 . 61.0 no
O25 . C24 . H242 . 109.9 no
H2411 . C24 . H242 . 137.0 no
H2412 . C24 . H242 . 46.9 no
H241 . C24 . H242 . 107.3 no
C24 . O25 . Fe2 . 116.2(2) yes
C24 . O25 . Fe1 . 112.2(2) yes
Fe2 . O25 . Fe1 . 123.13(12) yes
Fe2 . O25 . C241 . 116.2(2) yes
Fe1 . O25 . C241 . 112.2(2) yes
Fe3 . O26 . C27 . 133.5(3) yes
O26 . C27 . O28 . 125.3(3) yes
O26 . C27 . C29 . 115.8(3) yes
O28 . C27 . C29 . 118.9(3) yes
Fe2 . O28 . C27 . 132.1(2) yes
C27 . C29 . C30 . 112.3(4) yes
C27 . C29 . C31 . 108.6(4) yes
C30 . C29 . C31 . 109.1(5) yes
C27 . C29 . C32 . 106.3(4) yes
C30 . C29 . C32 . 114.6(6) yes
C31 . C29 . C32 . 105.5(6) yes
C29 . C30 . H301 . 110.2 no
C29 . C30 . H302 . 107.4 no
H301 . C30 . H302 . 109.5 no
C29 . C30 . H303 . 110.8 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C29 . C31 . H311 . 109.5 no
C29 . C31 . H312 . 109.0 no
H311 . C31 . H312 . 109.5 no
C29 . C31 . H313 . 109.9 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C29 . C32 . H321 . 109.6 no
C29 . C32 . H322 . 109.7 no
H321 . C32 . H322 . 109.5 no
C29 . C32 . H323 . 109.1 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
N14 . Fe1 . O6 . 80.94(10) yes
N14 . Fe1 . O21 . 80.39(10) yes
O6 . Fe1 . O21 . 161.30(9) yes
N14 . Fe1 . O11 . 79.33(10) yes
O6 . Fe1 . O11 . 83.68(10) yes
O21 . Fe1 . O11 . 91.78(10) yes
N14 . Fe1 . O25 . 82.33(10) yes
O6 . Fe1 . O25 . 85.53(10) yes
O21 . Fe1 . O25 . 93.07(10) yes
O11 . Fe1 . O25 . 159.96(10) yes
N14 . Fe1 . C16 . 37.9(3) yes
O6 . Fe1 . C16 . 108.3(3) yes
O21 . Fe1 . C16 . 55.8(2) yes
O11 . Fe1 . C16 . 107.7(3) yes
O25 . Fe1 . C16 . 60.1(2) yes
N14 . Fe1 . Fe4 2_565 102.87(7) yes
O6 . Fe1 . Fe4 2_565 158.34(7) yes
O21 . Fe1 . Fe4 2_565 30.40(6) yes
O11 . Fe1 . Fe4 2_565 76.24(7) yes
O25 . Fe1 . Fe4 2_565 116.04(7) yes
N14 . Fe1 . O1 . 175.21(11) yes
O6 . Fe1 . O1 . 100.11(10) yes
O21 . Fe1 . O1 . 98.40(10) yes
O11 . Fe1 . O1 . 96.11(10) yes
O25 . Fe1 . O1 . 102.39(10) yes
C16 . Fe1 . Fe4 2_565 85.8(2) yes
C16 . Fe1 . O1 . 144.4(3) yes
Fe4 2_565 Fe1 . O1 . 74.43(7) yes
Fe5 2_565 O1 . Fe1 . 130.17(13) yes
Fe5 2_565 O1 . H1 . 120(4) no
Fe1 . O1 . H1 . 107(4) no
Fe4 . O35 . C36 . 91.5(2) yes
O35 . C36 . Fe4 . 57.25(18) yes
O35 . C36 . O37 . 119.0(3) yes
Fe4 . C36 . O37 . 61.78(18) yes
O35 . C36 . C38 . 119.5(3) yes
Fe4 . C36 . C38 . 176.8(3) yes
O37 . C36 . C38 . 121.4(4) yes
Fe4 . O37 . C36 . 87.8(2) yes
C36 . C38 . C39 . 109.8(4) yes
C36 . C38 . C40 . 106.8(4) yes
C39 . C38 . C40 . 109.9(4) yes
C36 . C38 . C41 . 109.3(4) yes
C39 . C38 . C41 . 110.4(4) yes
C40 . C38 . C41 . 110.5(5) yes
C38 . C39 . H391 . 109.8 no
C38 . C39 . H392 . 109.2 no
H391 . C39 . H392 . 109.5 no
C38 . C39 . H393 . 109.3 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C38 . C40 . H401 . 110.1 no
C38 . C40 . H402 . 109.3 no
H401 . C40 . H402 . 109.5 no
C38 . C40 . H403 . 109.1 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C38 . C41 . H411 . 110.1 no
C38 . C41 . H412 . 109.6 no
H411 . C41 . H412 . 109.5 no
C38 . C41 . H413 . 108.7 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
Fe4 . O42 . C43 . 134.5(2) yes
O42 . C43 . O44 . 124.9(3) yes
O42 . C43 . C45 . 118.0(3) yes
O44 . C43 . C45 . 117.1(3) yes
Fe5 . O44 . C43 . 130.1(2) yes
C43 . C45 . C46 . 110.5(3) yes
C43 . C45 . C47 . 106.4(4) yes
C46 . C45 . C47 . 110.0(4) yes
C43 . C45 . C48 . 109.8(3) yes
C46 . C45 . C48 . 108.7(4) yes
C47 . C45 . C48 . 111.4(4) yes
C45 . C46 . H461 . 110.0 no
C45 . C46 . H462 . 109.4 no
H461 . C46 . H462 . 109.5 no
C45 . C46 . H463 . 109.0 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C45 . C47 . H471 . 110.2 no
C45 . C47 . H472 . 109.3 no
H471 . C47 . H472 . 109.5 no
C45 . C47 . H473 . 108.9 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C45 . C48 . H481 . 109.4 no
C45 . C48 . H482 . 109.1 no
H481 . C48 . H482 . 109.5 no
C45 . C48 . H483 . 109.9 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
Fe4 . O49 . C50 . 136.4(2) yes
O49 . C50 . O51 . 125.0(3) yes
O49 . C50 . C52 . 116.9(3) yes
O51 . C50 . C52 . 118.0(3) yes
Fe3 . O51 . C50 . 129.8(2) yes
C50 . C52 . C53 . 106.2(3) yes
C50 . C52 . C55 . 111.1(3) yes
C53 . C52 . C55 . 111.2(4) yes
C50 . C52 . C57 . 109.4(4) yes
C53 . C52 . C57 . 108.3(5) yes
C55 . C52 . C57 . 110.5(4) yes
C52 . C53 . H531 . 109.5 no
C52 . C53 . H532 . 109.6 no
H531 . C53 . H532 . 109.5 no
C52 . C53 . H533 . 109.3 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C52 . C55 . H551 . 109.6 no
C52 . C55 . H552 . 109.1 no
H551 . C55 . H552 . 109.5 no
C52 . C55 . H553 . 109.7 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C52 . C57 . H571 . 109.4 no
C52 . C57 . H572 . 109.1 no
H571 . C57 . H572 . 109.5 no
C52 . C57 . H573 . 109.9 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
Fe5 . O59 . C60 . 129.7(2) yes
O59 . C60 . O61 . 123.8(3) yes
O59 . C60 . C62 . 118.9(3) yes
O61 . C60 . C62 . 117.3(3) yes
Fe2 . O61 . C60 . 125.3(2) yes
C60 . C62 . C63 . 105.8(3) yes
C60 . C62 . C64 . 111.5(3) yes
C63 . C62 . C64 . 110.1(3) yes
C60 . C62 . C65 . 111.0(3) yes
C63 . C62 . C65 . 109.5(3) yes
C64 . C62 . C65 . 108.9(3) yes
C62 . C63 . H631 . 110.6 no
C62 . C63 . H632 . 109.0 no
H631 . C63 . H632 . 109.5 no
C62 . C63 . H633 . 108.8 no
H631 . C63 . H633 . 109.5 no
H632 . C63 . H633 . 109.5 no
C62 . C64 . H641 . 110.0 no
C62 . C64 . H642 . 109.2 no
H641 . C64 . H642 . 109.5 no
C62 . C64 . H643 . 109.2 no
H641 . C64 . H643 . 109.5 no
H642 . C64 . H643 . 109.5 no
C62 . C65 . H651 . 110.1 no
C62 . C65 . H652 . 109.2 no
H651 . C65 . H652 . 109.5 no
C62 . C65 . H653 . 109.1 no
H651 . C65 . H653 . 109.5 no
H652 . C65 . H653 . 109.5 no
Fe2 . O66 . C67 . 91.1(2) yes
O66 . C67 . Fe2 . 58.03(18) yes
O66 . C67 . O68 . 118.1(3) yes
Fe2 . C67 . O68 . 60.56(19) yes
O66 . C67 . C69 . 121.5(3) yes
Fe2 . C67 . C69 . 168.7(3) yes
O68 . C67 . C69 . 120.2(3) yes
Fe2 . O68 . C67 . 89.3(2) yes
C67 . C69 . C70 . 109.8(4) yes
C67 . C69 . C71 . 106.5(4) yes
C70 . C69 . C71 . 106.4(4) yes
C67 . C69 . C72 . 111.9(4) yes
C70 . C69 . C72 . 113.5(5) yes
C71 . C69 . C72 . 108.2(5) yes
C69 . C70 . H701 . 109.3 no
C69 . C70 . H702 . 108.7 no
H701 . C70 . H702 . 109.5 no
C69 . C70 . H703 . 110.4 no
H701 . C70 . H703 . 109.5 no
H702 . C70 . H703 . 109.5 no
C69 . C71 . H711 . 109.4 no
C69 . C71 . H712 . 109.4 no
H711 . C71 . H712 . 109.5 no
C69 . C71 . H713 . 109.7 no
H711 . C71 . H713 . 109.5 no
H712 . C71 . H713 . 109.5 no
C69 . C72 . H721 . 109.2 no
C69 . C72 . H722 . 108.8 no
H721 . C72 . H722 . 109.5 no
C69 . C72 . H723 . 110.4 no
H721 . C72 . H723 . 109.5 no
H722 . C72 . H723 . 109.5 no
N74 . C73 . C75 . 178.0(6) yes
C73 . C75 . H751 . 109.7 no
C73 . C75 . H752 . 109.2 no
H751 . C75 . H752 . 109.5 no
C73 . C75 . H753 . 109.5 no
H751 . C75 . H753 . 109.5 no
H752 . C75 . H753 . 109.5 no
Fe3 . O4 . H41 . 118(4) no
Fe3 . O4 . H42 . 122(4) no
H41 . O4 . H42 . 95(6) no
C78 . C77 . N79 . 177.9(8) yes
C77 . C78 . H781 . 110.6 no
C77 . C78 . H782 . 108.6 no
H781 . C78 . H782 . 109.5 no
C77 . C78 . H783 . 109.1 no
H781 . C78 . H783 . 109.5 no
H782 . C78 . H783 . 109.5 no
H801 . O80 . H802 . 94(5) no
H812 7_565 C81 . H813 7_565 100(10) no
H812 7_565 C81 . H811 7_565 110(10) no
H813 7_565 C81 . H811 7_565 120(10) no
H812 7_565 C81 . C82 . 107(8) no
H813 7_565 C81 . C82 . 110(9) no
H811 7_565 C81 . C82 . 113(9) no
H812 7_565 C81 . H811 . 55(9) no
H813 7_565 C81 . H811 . 40(10) no
H811 7_565 C81 . H811 . 134(19) no
C82 . C81 . H811 . 113(9) no
H812 7_565 C81 . H812 . 146(16) no
H813 7_565 C81 . H812 . 70(10) no
H811 7_565 C81 . H812 . 55(9) no
C82 . C81 . H812 . 107(8) no
H811 . C81 . H812 . 110(10) no
H812 7_565 C81 . H813 . 70(10) no
H813 7_565 C81 . H813 . 140(18) no
H811 7_565 C81 . H813 . 40(10) no
C82 . C81 . H813 . 110(9) no
H811 . C81 . H813 . 120(10) no
H812 . C81 . H813 . 100(10) no
C81 . C82 . N83 . 179.990 yes
C8 . C701 . O6 . 111.2(9) yes
C8 . C701 . H7011 . 102.1 no
O6 . C701 . H7011 . 111.0 no
C8 . C701 . H7012 . 111.0 no
O6 . C701 . H7012 . 111.5 no
H7011 . C701 . H7012 . 109.6 no
C16 . C201 . O21 . 91.4(8) yes
C16 . C201 . H2011 . 121.1 no
O21 . C201 . H2011 . 114.1 no
C16 . C201 . H2012 . 109.7 no
O21 . C201 . H2012 . 111.9 no
H2011 . C201 . H2012 . 108.0 no
C15 . C241 . C16 . 58.4(5) yes
C15 . C241 . O25 . 110.6(3) yes
C16 . C241 . O25 . 99.0(8) yes
C15 . C241 . H2411 . 62.7 no
C16 . C241 . H2411 . 119.8 no
O25 . C241 . H2411 . 112.1 no
C15 . C241 . H2412 . 137.9 no
C16 . C241 . H2412 . 107.4 no
O25 . C241 . H2412 . 110.8 no
H2411 . C241 . H2412 . 107.5 no
C15 . C241 . H241 . 109.3 no
C16 . C241 . H241 . 151.4 no
O25 . C241 . H241 . 109.6 no
H2411 . C241 . H241 . 49.0 no
H2412 . C241 . H241 . 62.8 no
C15 . C241 . H242 . 110.1 no
C16 . C241 . H242 . 61.0 no
O25 . C241 . H242 . 109.9 no
H2411 . C241 . H242 . 137.0 no
H2412 . C241 . H242 . 46.9 no
H241 . C241 . H242 . 107.3 no
C23 . C101 . O11 . 98.7(10) yes
C23 . C101 . H1011 . 113.5 no
O11 . C101 . H1011 . 111.9 no
C23 . C101 . H1012 . 111.1 no
O11 . C101 . H1012 . 112.4 no
H1011 . C101 . H1012 . 109.0 no
H813 7_565 H811 . C81 . 70(8) no
H811 7_565 H813 . C81 . 67(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe2 . O2 . 1.860(2) yes
Fe2 . Fe3 . 3.4129(7) yes
Fe2 . O25 . 1.989(2) yes
Fe2 . O28 . 2.061(3) yes
Fe2 . O61 . 2.025(2) yes
Fe2 . O66 . 2.120(3) yes
Fe2 . C67 . 2.498(4) yes
Fe2 . O68 . 2.176(3) yes
O2 . Fe3 . 1.973(2) yes
O2 . Fe5 . 1.985(2) yes
Fe3 . O11 2_565 1.993(2) yes
Fe3 . O3 . 1.927(2) yes
Fe3 . Fe5 . 2.9075(7) yes
Fe3 . O26 . 1.998(3) yes
Fe3 . O51 . 2.034(3) yes
Fe3 . O4 . 2.103(3) yes
O3 . Fe5 . 1.939(2) yes
O3 . Fe4 . 1.840(2) yes
Fe5 . O1 2_565 2.035(2) yes
Fe5 . O6 . 1.980(2) yes
Fe5 . Fe4 . 3.3998(6) yes
Fe5 . O44 . 2.013(2) yes
Fe5 . O59 . 2.108(2) yes
O6 . C7 . 1.418(4) yes
O6 . Fe1 . 2.051(2) yes
O6 . C701 . 1.418(4) yes
C7 . C9 . 1.545(5) yes
C7 . H71 . 1.008 no
C7 . H72 . 0.998 no
C8 . N14 . 1.542(9) yes
C8 . C701 . 1.537(9) yes
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C9 . C10 . 1.554(5) yes
C9 . C12 . 1.525(5) yes
C9 . N14 . 1.487(5) yes
C10 . O11 . 1.426(4) yes
C10 . H101 . 1.006 no
C10 . H102 . 1.002 no
O11 . Fe1 . 2.022(3) yes
O11 . C101 . 1.426(4) yes
C12 . O13 . 1.408(5) yes
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
O13 . H13 . 0.91(4) no
N14 . C15 . 1.499(5) yes
N14 . C16 . 1.565(10) yes
N14 . C19 . 1.494(5) yes
N14 . C23 . 1.554(9) yes
N14 . Fe1 . 2.167(3) yes
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C15 . C241 . 1.518(5) yes
C16 . C17 . 1.562(10) yes
C16 . C24 . 1.616(8) yes
C16 . Fe1 . 2.54(2) yes
C16 . C201 . 1.614(8) yes
C16 . C241 . 1.616(8) yes
C17 . O18 . 1.44(4) yes
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
O18 . H181 . 0.900 no
C19 . C20 . 1.519(5) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C20 . O21 . 1.436(4) yes
C20 . H201 . 1.013 no
C20 . H202 . 1.014 no
O21 . Fe4 2_565 1.966(2) yes
O21 . Fe1 . 2.038(2) yes
O21 . C201 . 1.436(4) yes
Fe4 . Fe1 2_565 3.4317(6) yes
Fe4 . O35 . 2.076(3) yes
Fe4 . C36 . 2.468(4) yes
Fe4 . O37 . 2.176(2) yes
Fe4 . O42 . 2.033(3) yes
Fe4 . O49 . 2.030(3) yes
C23 . C101 . 1.562(9) yes
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C24 . O25 . 1.438(4) yes
C24 . H2411 . 1.002 no
C24 . H2412 . 1.022 no
C24 . H241 . 1.018 no
C24 . H242 . 1.010 no
O25 . Fe1 . 2.018(2) yes
O25 . C241 . 1.438(4) yes
O26 . C27 . 1.248(5) yes
C27 . O28 . 1.264(5) yes
C27 . C29 . 1.527(5) yes
C29 . C30 . 1.462(7) yes
C29 . C31 . 1.536(8) yes
C29 . C32 . 1.504(8) yes
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H303 . 1.000 no
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C31 . H313 . 1.000 no
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C32 . H323 . 1.000 no
Fe1 . O1 . 1.922(2) yes
O1 . H1 . 0.83(4) no
O35 . C36 . 1.279(5) yes
C36 . O37 . 1.250(5) yes
C36 . C38 . 1.524(5) yes
C38 . C39 . 1.528(7) yes
C38 . C40 . 1.533(8) yes
C38 . C41 . 1.528(6) yes
C39 . H391 . 1.000 no
C39 . H392 . 1.000 no
C39 . H393 . 1.000 no
C40 . H401 . 1.000 no
C40 . H402 . 1.000 no
C40 . H403 . 1.000 no
C41 . H411 . 1.000 no
C41 . H412 . 1.000 no
C41 . H413 . 1.000 no
O42 . C43 . 1.262(4) yes
C43 . O44 . 1.259(4) yes
C43 . C45 . 1.526(5) yes
C45 . C46 . 1.527(6) yes
C45 . C47 . 1.517(7) yes
C45 . C48 . 1.535(6) yes
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C46 . H463 . 1.000 no
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C47 . H473 . 1.000 no
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C48 . H483 . 1.000 no
O49 . C50 . 1.257(4) yes
C50 . O51 . 1.260(4) yes
C50 . C52 . 1.531(5) yes
C52 . C53 . 1.529(7) yes
C52 . C55 . 1.499(6) yes
C52 . C57 . 1.533(7) yes
C53 . H531 . 1.000 no
C53 . H532 . 1.000 no
C53 . H533 . 1.000 no
C55 . H551 . 1.000 no
C55 . H552 . 1.000 no
C55 . H553 . 1.000 no
C57 . H571 . 1.000 no
C57 . H572 . 1.000 no
C57 . H573 . 1.000 no
O59 . C60 . 1.261(4) yes
C60 . O61 . 1.268(4) yes
C60 . C62 . 1.536(5) yes
C62 . C63 . 1.530(6) yes
C62 . C64 . 1.534(6) yes
C62 . C65 . 1.528(5) yes
C63 . H631 . 1.000 no
C63 . H632 . 1.000 no
C63 . H633 . 1.000 no
C64 . H641 . 1.000 no
C64 . H642 . 1.000 no
C64 . H643 . 1.000 no
C65 . H651 . 1.000 no
C65 . H652 . 1.000 no
C65 . H653 . 1.000 no
O66 . C67 . 1.281(4) yes
C67 . O68 . 1.256(4) yes
C67 . C69 . 1.516(5) yes
C69 . C70 . 1.525(7) yes
C69 . C71 . 1.555(7) yes
C69 . C72 . 1.500(6) yes
C70 . H701 . 1.000 no
C70 . H702 . 1.000 no
C70 . H703 . 1.000 no
C71 . H711 . 1.000 no
C71 . H712 . 1.000 no
C71 . H713 . 1.000 no
C72 . H721 . 1.000 no
C72 . H722 . 1.000 no
C72 . H723 . 1.000 no
C73 . N74 . 1.143(8) yes
C73 . C75 . 1.448(8) yes
C75 . H751 . 1.000 no
C75 . H752 . 1.000 no
C75 . H753 . 1.000 no
O4 . H41 . 0.84(4) no
O4 . H42 . 0.83(4) no
C77 . C78 . 1.438(10) yes
C77 . N79 . 1.150(9) yes
C78 . H781 . 1.000 no
C78 . H782 . 1.000 no
C78 . H783 . 1.000 no
O80 . H801 . 1.02(4) no
O80 . H802 . 0.94(4) no
C81 . H812 7_565 0.90(5) no
C81 . H813 7_565 0.90(5) no
C81 . H811 7_565 0.89(5) no
C81 . C82 . 1.434(12) yes
C81 . H811 . 0.89(5) no
C81 . H812 . 0.90(5) no
C81 . H813 . 0.90(5) no
C82 . N83 . 1.109(12) yes
C701 . H7011 . 1.003 no
C701 . H7012 . 0.995 no
C201 . H2011 . 0.995 no
C201 . H2012 . 1.023 no
C241 . H2411 . 1.002 no
C241 . H2412 . 1.022 no
C241 . H241 . 1.018 no
C241 . H242 . 1.010 no
C101 . H1011 . 1.007 no
C101 . H1012 . 0.999 no
H811 . H813 7_565 0.64(15) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N14 . H152 . O18 . 121 2.06 2.12 3.641(2) yes
O13 . H13 . O80 3_455 170 0.91 1.79 2.696(2) yes
O4 . H41 . O66 . 160 0.84 1.88 2.685(2) yes
O80 . H802 . O59 . 174 0.94 1.96 2.898(2) yes
O4 . H42 . N74 5_554 165 0.83 1.99 2.793(2) yes
O13 . H231 . N14 . 128 1.15 2.13 2.983(2) yes
