#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200838.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200838
loop_
_publ_author_name
'Kooijman, Huub'
'Spek, Anthony L.'
'Bouwman, Elisabeth'
'Miccichè, Fabrizio'
'Warzeska, Sabine T.'
'Reedijk, Jan'
_publ_section_title
;cyclo-Decakis(μ-2,2-diphenylacetato-O,O')dodecakis(μ-methoxo)decairon(III))
 mixed solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m93
_journal_page_last               m95
_journal_paper_doi               10.1107/S1600536802002465
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe10 (C14 H11 O2)10 (C H3 O)20]'
_chemical_formula_moiety         'C160 H170 Fe10 O40'
_chemical_formula_sum            'C160 H170 Fe10 O40'
_chemical_formula_weight         3291.47
_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
_cell_angle_alpha                82.980(10)
_cell_angle_beta                 77.686(10)
_cell_angle_gamma                82.656(10)
_cell_formula_units_Z            1
_cell_length_a                   12.4268(12)
_cell_length_b                   18.8782(16)
_cell_length_c                   19.5576(16)
_cell_measurement_reflns_used    408
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     4424.4(7)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1191
_diffrn_reflns_av_sigmaI/netI    .1204
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            91822
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .862
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          .200
_exptl_crystal_size_mid          .150
_exptl_crystal_size_min          .100
_refine_diff_density_max         .785
_refine_diff_density_min         -.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         16169
_refine_ls_number_restraints     960
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          .1546
_refine_ls_R_factor_gt           .0780
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fₒ²)+(0.05P)²+5.0P] where P = (Fₒ²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1559
_refine_ls_wR_factor_ref         .1731
_reflns_number_gt                8452
_reflns_number_total             16169
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6110.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_hydrogens' value 'geom ' changed
to 'geom' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'direct ' changed
to 'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_secondary' value 'difmap ' changed
to 'difmap' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200838
_cod_database_fobs_code          2200838
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Fe1 .27243(7) .22868(4) 1.05187(4) .0440(3) Uani . . 1.000 Fe
Fe2 .38596(7) .23537(4) .89897(4) .0532(3) Uani . . 1.000 Fe
Fe3 .53431(8) .15450(4) .78439(4) .0620(3) Uani . . 1.000 Fe
Fe4 .67531(8) .01627(4) .74884(4) .0584(3) Uani . . 1.000 Fe
Fe5 .75093(7) -.13007(4) .81350(4) .0442(3) Uani . . 1.000 Fe
O11 .2990(3) .17064(17) .97046(16) .0470(13) Uani . . 1.000 O
O12 .3970(3) .27267(18) .98749(16) .0483(11) Uani . . 1.000 O
O21 .5269(3) .17301(18) .88311(16) .0498(13) Uani . . 1.000 O
O22 .3775(4) .1885(2) .81577(18) .0672(15) Uani . . 1.000 O
O31 .5270(4) .04968(18) .80112(17) .0555(14) Uani . . 1.000 O
O32 .6932(3) .11705(18) .76016(18) .0638(14) Uani . . 1.000 O
O41 .7340(3) -.02857(17) .83229(16) .0476(13) Uani . . 1.000 O
O42 .6505(3) -.08477(18) .75033(17) .0547(14) Uani . . 1.000 O
O51 .6352(3) -.16310(17) .89202(16) .0408(11) Uani . . 1.000 O
O52 .8387(3) -.17137(18) .88552(17) .0481(12) Uani . . 1.000 O
O101 .1591(3) .2966(2) 1.00747(18) .0582(14) Uani . . 1.000 O
O102 .2465(3) .3024(2) .89440(18) .0672(16) Uani . . 1.000 O
O201 .4661(4) .31626(19) .83888(19) .0724(14) Uani . . 1.000 O
O202 .5745(4) .2568(2) .75261(19) .0805(16) Uani . . 1.000 O
O301 .5180(4) .1501(2) .68360(18) .0829(16) Uani . . 1.000 O
O302 .6266(4) .0494(2) .65520(18) .0756(16) Uani . . 1.000 O
O401 .8317(4) -.0017(2) .68881(18) .0703(14) Uani . . 1.000 O
O402 .8872(3) -.11053(19) .73759(17) .0572(14) Uani . . 1.000 O
O501 .7637(3) -.22763(18) .77654(16) .0493(13) Uani . . 1.000 O
O502 .7471(3) -.30137(17) .87623(17) .0461(14) Uani . . 1.000 O
C11A .2131(8) .1324(5) .9576(4) .062(3) Uani . . .696(4) C
C12 .4332(6) .3404(3) .9930(3) .075(3) Uani . . 1.000 C
C21A .6207(8) .1884(5) .9066(5) .069(3) Uani . . .696(4) C
C22 .2929(7) .2041(5) .7743(3) .105(3) Uani . . 1.000 C
C31A .4379(10) .0178(6) .8070(10) .158(7) Uani . . .696(4) C
C32 .7784(6) .1578(3) .7226(4) .095(3) Uani . . 1.000 C
C41A .8120(9) .0035(5) .8586(5) .075(4) Uani . . .696(4) C
C42 .6230(7) -.1182(4) .6955(4) .095(3) Uani . . 1.000 C
C51A .5295(7) -.1819(5) .8812(4) .064(3) Uani . . .696(4) C
C52 .9546(5) -.1881(4) .8747(4) .084(3) Uani . . 1.000 C
C103 .1654(5) .3173(3) .9433(3) .063(2) Uani . . 1.000 C
C104 .0666(6) .3656(4) .9217(3) .082(3) Uani . . 1.000 C
C105 .0902(8) .4446(4) .9044(4) .096(3) Uani . . 1.000 C
C106 -.0015(8) .4963(5) .9144(4) .131(4) Uani . . 1.000 C
C107 .0141(11) .5698(6) .8968(6) .144(4) Uani . . 1.000 C
C108 .1177(13) .5889(7) .8751(7) .180(6) Uani . . 1.000 C
C109 .2063(11) .5398(5) .8667(7) .190(6) Uani . . 1.000 C
C110 .1924(10) .4681(5) .8832(6) .146(4) Uani . . 1.000 C
C111 .0366(6) .3337(5) .8609(4) .087(3) Uani . . 1.000 C
C112 -.0183(8) .2740(6) .8765(5) .121(4) Uani . . 1.000 C
C113 -.0414(8) .2419(6) .8220(5) .143(5) Uani . . 1.000 C
C114 -.0100(8) .2683(7) .7531(5) .130(5) Uani . . 1.000 C
C115 .0435(7) .3304(6) .7373(4) .117(4) Uani . . 1.000 C
C116 .0653(6) .3614(5) .7919(4) .097(3) Uani . . 1.000 C
C203 .5387(6) .3124(3) .7835(3) .078(3) Uani . . 1.000 C
C204 .5870(7) .3808(4) .7503(4) .104(3) Uani . . 1.000 C
C205 .5170(10) .4241(4) .7023(4) .128(3) Uani . . 1.000 C
C206 .4150(10) .4059(7) .6992(8) .234(6) Uani . . 1.000 C
C207 .3496(11) .4375(9) .6451(9) .303(8) Uani . . 1.000 C
C208 .3971(13) .4987(9) .6048(9) .264(7) Uani . . 1.000 C
C209 .4950(13) .5162(6) .6067(6) .181(5) Uani . . 1.000 C
C210 .5557(10) .4789(4) .6535(4) .145(4) Uani . . 1.000 C
C211 .6163(9) .4226(4) .8068(5) .114(3) Uani . . 1.000 C
C212 .7147(11) .4078(7) .8251(8) .190(6) Uani . . 1.000 C
C213 .7404(11) .4401(8) .8798(9) .221(7) Uani . . 1.000 C
C214 .6609(12) .4878(7) .9142(8) .186(6) Uani . . 1.000 C
C215 .5623(10) .5030(4) .8966(6) .130(4) Uani . . 1.000 C
C216 .5394(8) .4699(4) .8422(4) .122(3) Uani . . 1.000 C
C303 .5678(6) .1066(3) .6403(3) .073(3) Uani . . 1.000 C
C304 .5549(7) .1239(3) .5638(3) .081(2) Uani . . 1.000 C
C305 .5971(6) .1949(4) .5334(3) .078(3) Uani . . 1.000 C
C306 .6725(9) .1953(6) .4728(5) .176(5) Uani . . 1.000 C
C307 .7116(11) .2539(8) .4403(8) .227(7) Uani . . 1.000 C
C308 .6879(9) .3182(7) .4735(7) .150(5) Uani . . 1.000 C
C309 .6058(9) .3221(5) .5303(5) .129(4) Uani . . 1.000 C
C310 .5602(8) .2561(4) .5613(4) .102(3) Uani . . 1.000 C
C311 .4395(8) .1174(4) .5547(3) .088(3) Uani . . 1.000 C
C312 .3435(8) .1598(5) .5880(4) .112(3) Uani . . 1.000 C
C313 .2367(9) .1546(6) .5768(5) .130(4) Uani . . 1.000 C
C314 .2237(11) .1089(7) .5294(6) .164(6) Uani . . 1.000 C
C315 .3162(12) .0755(6) .4896(6) .147(5) Uani . . 1.000 C
C316 .4175(11) .0823(6) .5007(6) .142(5) Uani . . 1.000 C
C403 .9013(6) -.0559(3) .6940(3) .063(2) Uani . . 1.000 C
C404 1.0114(6) -.0529(4) .6428(3) .078(2) Uani . . 1.000 C
C405 1.0205(6) -.0994(4) .5842(3) .076(3) Uani . . 1.000 C
C406 .9820(7) -.1637(4) .5939(4) .106(3) Uani . . 1.000 C
C407 .9998(9) -.2071(5) .5400(4) .155(5) Uani . . 1.000 C
C408 1.0575(10) -.1802(6) .4722(5) .158(5) Uani . . 1.000 C
C409 1.0974(8) -.1160(5) .4644(4) .116(4) Uani . . 1.000 C
C410 1.0804(6) -.0764(4) .5179(3) .087(3) Uani . . 1.000 C
C411 1.1088(9) -.0740(7) .6795(5) .151(5) Uani . . 1.000 C
C412 1.1442(8) -.1446(8) .7013(5) .169(5) Uani . . 1.000 C
C413 1.2340(11) -.1691(11) .7309(9) .257(8) Uani . . 1.000 C
C414 1.3002(17) -.1280(13) .7293(10) .321(10) Uani . . 1.000 C
C415 1.2887(15) -.0626(13) .7022(11) .326(10) Uani . . 1.000 C
C416 1.1887(13) -.0387(10) .6724(9) .267(8) Uani . . 1.000 C
C503 .7563(5) -.2889(3) .8106(3) .0472(19) Uani . . 1.000 C
C504 .7601(6) -.3518(3) .7690(3) .0632(19) Uani . . 1.000 C
C505 .8749(7) -.3770(3) .7346(3) .078(3) Uani . . 1.000 C
C506 .8982(9) -.4436(4) .7111(4) .124(4) Uani . . 1.000 C
C507 1.0007(12) -.4698(7) .6775(6) .164(6) Uani . . 1.000 C
C508 1.0854(12) -.4299(7) .6699(7) .190(6) Uani . . 1.000 C
C509 1.0715(9) -.3613(6) .6932(6) .187(5) Uani . . 1.000 C
C510 .9638(8) -.3377(4) .7253(4) .118(3) Uani . . 1.000 C
C511 .6794(8) -.3330(3) .7173(4) .083(3) Uani . . 1.000 C
C512 .5708(10) -.3480(5) .7384(6) .148(4) Uani . . 1.000 C
C513 .4946(12) -.3267(6) .6940(8) .193(6) Uani . . 1.000 C
C514 .5360(15) -.2923(6) .6267(9) .191(6) Uani . . 1.000 C
C515 .6415(12) -.2784(6) .6062(6) .152(5) Uani . . 1.000 C
C516 .7160(9) -.2974(4) .6514(4) .114(3) Uani . . 1.000 C
C11B .3198(17) .0941(11) .9716(10) .0610 Uiso . . .304(4) C
C21B .5560(17) .1179(11) .9380(11) .0700 Uiso . . .304(4) C
C31B .469(3) .013(2) .871(2) .1570 Uiso . . .304(4) C
C41B .7069(19) -.0030(12) .8996(11) .0750 Uiso . . .304(4) C
C51B .5432(16) -.1179(11) .9245(10) .0640 Uiso . . .304(4) C
H12C .43360 .34500 1.04230 .1120 Uiso calc R 1.000 H
H21A .61560 .16980 .95600 .1040 Uiso calc R .696(4) H
H11A .24680 .09210 .93040 .0920 Uiso calc R .696(4) H
H11B .16520 .16500 .93120 .0920 Uiso calc R .696(4) H
H11C .16910 .11420 1.00260 .0920 Uiso calc R .696(4) H
H12A .38270 .37920 .97550 .1120 Uiso calc R 1.000 H
H12B .50820 .34320 .96480 .1120 Uiso calc R 1.000 H
H31A .45630 -.02560 .78220 .2350 Uiso calc R .696(4) H
H31B .38270 .05040 .78640 .2350 Uiso calc R .696(4) H
H31C .40770 .00480 .85690 .2350 Uiso calc R .696(4) H
H32A .84690 .12590 .71040 .1420 Uiso calc R 1.000 H
H32B .79040 .19350 .75190 .1420 Uiso calc R 1.000 H
H32C .75720 .18220 .67960 .1420 Uiso calc R 1.000 H
H41A .79780 .05590 .85120 .1120 Uiso calc R .696(4) H
H41B .88700 -.01180 .83380 .1120 Uiso calc R .696(4) H
H41C .80520 -.01130 .90900 .1120 Uiso calc R .696(4) H
H42A .57210 -.08490 .67200 .1420 Uiso calc R 1.000 H
H21B .62340 .24050 .90180 .1040 Uiso calc R .696(4) H
H21C .68800 .16580 .87810 .1040 Uiso calc R .696(4) H
H22A .31630 .23960 .73470 .1580 Uiso calc R 1.000 H
H22B .22370 .22330 .80350 .1580 Uiso calc R 1.000 H
H22C .28130 .16000 .75640 .1580 Uiso calc R 1.000 H
H52A .97620 -.20340 .92010 .1250 Uiso calc R 1.000 H
H52B .99090 -.14550 .85260 .1250 Uiso calc R 1.000 H
H52C .97720 -.22690 .84400 .1250 Uiso calc R 1.000 H
H104 .00240 .36310 .96230 .0980 Uiso calc R 1.000 H
H106 -.07360 .48230 .93290 .1570 Uiso calc R 1.000 H
H107 -.04780 .60520 .90020 .1720 Uiso calc R 1.000 H
H108 .12820 .63840 .86550 .2150 Uiso calc R 1.000 H
H109 .27840 .55440 .84960 .2280 Uiso calc R 1.000 H
H110 .25610 .43400 .87960 .1750 Uiso calc R 1.000 H
H112 -.04040 .25480 .92390 .1450 Uiso calc R 1.000 H
H113 -.08020 .20040 .83280 .1710 Uiso calc R 1.000 H
H114 -.02470 .24450 .71650 .1560 Uiso calc R 1.000 H
H115 .06430 .35060 .69010 .1410 Uiso calc R 1.000 H
H116 .10170 .40390 .78170 .1160 Uiso calc R 1.000 H
H204 .65920 .36550 .71920 .1250 Uiso calc R 1.000 H
H206 .38380 .37050 .73400 .2800 Uiso calc R 1.000 H
H207 .28510 .41950 .63830 .3630 Uiso calc R 1.000 H
H208 .35510 .52840 .57490 .3170 Uiso calc R 1.000 H
H209 .52450 .55480 .57560 .2170 Uiso calc R 1.000 H
H210 .62770 .49170 .65200 .1740 Uiso calc R 1.000 H
H212 .76880 .37470 .80060 .2280 Uiso calc R 1.000 H
H213 .81060 .42910 .89260 .2650 Uiso calc R 1.000 H
H214 .67660 .51050 .95120 .2230 Uiso calc R 1.000 H
H215 .50800 .53610 .92100 .1570 Uiso calc R 1.000 H
H216 .46880 .48050 .82970 .1460 Uiso calc R 1.000 H
H304 .60450 .08640 .53680 .0970 Uiso calc R 1.000 H
H306 .69820 .15120 .45300 .2110 Uiso calc R 1.000 H
H307 .75610 .25350 .39430 .2730 Uiso calc R 1.000 H
H308 .72920 .35780 .45590 .1800 Uiso calc R 1.000 H
H309 .57870 .36640 .54930 .1550 Uiso calc R 1.000 H
H310 .50300 .25660 .60220 .1220 Uiso calc R 1.000 H
H312 .35210 .19290 .61900 .1340 Uiso calc R 1.000 H
H313 .17420 .18200 .60150 .1560 Uiso calc R 1.000 H
H314 .15180 .10080 .52460 .1960 Uiso calc R 1.000 H
H315 .30890 .04750 .45390 .1770 Uiso calc R 1.000 H
H316 .47940 .06150 .46940 .1700 Uiso calc R 1.000 H
H404 1.01590 -.00230 .62140 .0930 Uiso calc R 1.000 H
H406 .94160 -.17970 .63890 .1270 Uiso calc R 1.000 H
H407 .97450 -.25340 .54750 .1860 Uiso calc R 1.000 H
H408 1.06760 -.20740 .43310 .1900 Uiso calc R 1.000 H
H409 1.13810 -.09880 .41990 .1390 Uiso calc R 1.000 H
H410 1.10970 -.03140 .51110 .1050 Uiso calc R 1.000 H
H412 1.10060 -.18010 .69470 .2030 Uiso calc R 1.000 H
H413 1.24330 -.21700 .75200 .3080 Uiso calc R 1.000 H
H414 1.36380 -.14420 .74890 .3860 Uiso calc R 1.000 H
H415 1.34250 -.03080 .70120 .3910 Uiso calc R 1.000 H
H416 1.18540 .00690 .64600 .3210 Uiso calc R 1.000 H
H504 .73140 -.39220 .80320 .0760 Uiso calc R 1.000 H
H506 .83970 -.47340 .71860 .1490 Uiso calc R 1.000 H
H507 1.01200 -.51540 .65970 .1970 Uiso calc R 1.000 H
H508 1.15730 -.44880 .64800 .2280 Uiso calc R 1.000 H
H509 1.13130 -.33300 .68760 .2250 Uiso calc R 1.000 H
H510 .95090 -.29150 .74180 .1420 Uiso calc R 1.000 H
H512 .54730 -.37290 .78320 .1780 Uiso calc R 1.000 H
H513 .41890 -.33500 .70850 .2310 Uiso calc R 1.000 H
H514 .48700 -.27860 .59500 .2290 Uiso calc R 1.000 H
H515 .66610 -.25550 .56050 .1830 Uiso calc R 1.000 H
H516 .79040 -.28610 .63740 .1370 Uiso calc R 1.000 H
H42B .58750 -.16160 .71560 .1420 Uiso calc R 1.000 H
H42C .69070 -.13110 .66130 .1420 Uiso calc R 1.000 H
H51A .48470 -.19850 .92650 .0950 Uiso calc R .696(4) H
H51B .54360 -.22010 .84980 .0950 Uiso calc R .696(4) H
H51C .48950 -.13960 .86010 .0950 Uiso calc R .696(4) H
H11D .24920 .07310 .98170 .0920 Uiso calc R .304(4) H
H11E .36180 .07530 1.00820 .0920 Uiso calc R .304(4) H
H11F .36260 .08130 .92580 .0920 Uiso calc R .304(4) H
H21D .63520 .10150 .92620 .1040 Uiso calc R .304(4) H
H21E .51300 .07720 .94120 .1040 Uiso calc R .304(4) H
H21F .53930 .13830 .98330 .1040 Uiso calc R .304(4) H
H31D .43090 .04950 .90150 .2350 Uiso calc R .304(4) H
H31E .52400 -.01750 .89320 .2350 Uiso calc R .304(4) H
H31F .41500 -.01640 .86170 .2350 Uiso calc R .304(4) H
H41D .76260 .02760 .90400 .1120 Uiso calc R .304(4) H
H41E .70540 -.04380 .93590 .1120 Uiso calc R .304(4) H
H41F .63390 .02480 .90560 .1120 Uiso calc R .304(4) H
H51D .47470 -.13290 .91650 .0950 Uiso calc R .304(4) H
H51E .55030 -.06810 .90440 .0950 Uiso calc R .304(4) H
H51F .54120 -.12130 .97520 .0950 Uiso calc R .304(4) H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe .3463 .8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C .0033 .0016 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Fe5 Fe1 Fe2 2_657 . 141.90(4) yes
Fe1 Fe2 Fe3 . . 145.88(4) yes
Fe2 Fe3 Fe4 . . 145.94(4) yes
Fe3 Fe4 Fe5 . . 142.30(4) yes
Fe4 Fe5 Fe1 . 2_657 143.88(4) yes
O11 Fe1 O12 . . 78.01(14) no
O11 Fe1 O101 . . 89.32(15) no
O11 Fe1 O51 . 2_657 96.48(14) no
O11 Fe1 O52 . 2_657 96.87(14) no
O11 Fe1 O502 . 2_657 170.87(14) no
O12 Fe1 O101 . . 91.58(15) no
O12 Fe1 O51 . 2_657 95.88(15) no
O12 Fe1 O52 . 2_657 171.74(15) no
O12 Fe1 O502 . 2_657 94.26(14) no
O51 Fe1 O101 2_657 . 171.35(15) no
O52 Fe1 O101 2_657 . 94.86(15) no
O101 Fe1 O502 . 2_657 86.00(14) no
O51 Fe1 O52 2_657 2_657 78.12(15) no
O51 Fe1 O502 2_657 2_657 89.09(14) no
O52 Fe1 O502 2_657 2_657 91.34(14) no
O11 Fe2 O12 . . 78.25(14) no
O11 Fe2 O21 . . 98.28(14) no
O11 Fe2 O22 . . 97.47(15) no
O11 Fe2 O102 . . 89.56(15) no
O11 Fe2 O201 . . 169.01(14) no
O12 Fe2 O21 . . 99.23(15) no
O12 Fe2 O22 . . 174.23(15) no
O12 Fe2 O102 . . 90.25(15) no
O12 Fe2 O201 . . 92.14(15) no
O21 Fe2 O22 . . 77.41(17) no
O21 Fe2 O102 . . 168.73(14) no
O21 Fe2 O201 . . 88.44(16) no
O22 Fe2 O102 . . 93.62(17) no
O22 Fe2 O201 . . 92.46(16) no
O102 Fe2 O201 . . 85.11(17) no
O21 Fe3 O22 . . 77.29(16) no
O21 Fe3 O31 . . 97.75(14) no
O21 Fe3 O32 . . 98.93(15) no
O21 Fe3 O202 . . 88.94(15) no
O21 Fe3 O301 . . 169.35(17) no
O22 Fe3 O31 . . 100.06(18) no
O22 Fe3 O32 . . 175.62(15) no
O22 Fe3 O202 . . 91.93(18) no
O22 Fe3 O301 . . 93.33(18) no
O31 Fe3 O32 . . 78.15(18) no
O31 Fe3 O202 . . 167.29(18) no
O31 Fe3 O301 . . 88.75(15) no
O32 Fe3 O202 . . 90.18(17) no
O32 Fe3 O301 . . 90.63(17) no
O202 Fe3 O301 . . 86.34(16) no
O31 Fe4 O32 . . 78.20(16) no
O31 Fe4 O41 . . 96.07(15) no
O31 Fe4 O42 . . 97.33(16) no
O31 Fe4 O302 . . 90.48(17) no
O31 Fe4 O401 . . 170.93(15) no
O32 Fe4 O41 . . 96.79(14) no
O32 Fe4 O42 . . 172.88(14) no
O32 Fe4 O302 . . 90.05(15) no
O32 Fe4 O401 . . 93.60(16) no
O41 Fe4 O42 . . 78.05(14) no
O41 Fe4 O302 . . 171.36(15) no
O41 Fe4 O401 . . 88.68(15) no
O42 Fe4 O302 . . 95.56(15) no
O42 Fe4 O401 . . 91.21(15) no
O302 Fe4 O401 . . 85.62(17) no
O41 Fe5 O42 . . 77.83(14) no
O41 Fe5 O51 . . 97.61(14) no
O41 Fe5 O52 . . 98.82(14) no
O41 Fe5 O402 . . 88.89(15) no
O41 Fe5 O501 . . 169.64(13) no
O42 Fe5 O51 . . 96.89(15) no
O42 Fe5 O52 . . 173.62(15) no
O42 Fe5 O402 . . 91.41(15) no
O42 Fe5 O501 . . 93.06(14) no
O51 Fe5 O52 . . 78.06(15) no
O51 Fe5 O402 . . 170.37(15) no
O51 Fe5 O501 . . 88.29(14) no
O52 Fe5 O402 . . 93.97(15) no
O52 Fe5 O501 . . 90.71(14) no
O402 Fe5 O501 . . 86.39(14) no
Fe1 O11 Fe2 . . 99.22(15) no
Fe1 O11 C11A . . 121.0(4) no
Fe1 O11 C11B . . 127.3(8) no
Fe2 O11 C11A . . 124.3(4) no
Fe2 O11 C11B . . 122.0(8) no
Fe1 O12 Fe2 . . 99.19(16) no
Fe1 O12 C12 . . 125.7(3) no
Fe2 O12 C12 . . 125.8(3) no
Fe2 O21 Fe3 . . 99.47(16) no
Fe2 O21 C21A . . 121.7(4) no
Fe2 O21 C21B . . 121.2(9) no
Fe3 O21 C21A . . 122.0(4) no
Fe3 O21 C21B . . 124.0(8) no
Fe2 O22 Fe3 . . 100.1(2) no
Fe2 O22 C22 . . 126.7(4) no
Fe3 O22 C22 . . 127.9(4) no
Fe3 O31 Fe4 . . 99.71(19) no
Fe3 O31 C31A . . 125.2(6) no
Fe3 O31 C31B . . 122.8(14) no
Fe4 O31 C31A . . 125.0(7) no
Fe4 O31 C31B . . 124.7(15) no
Fe3 O32 Fe4 . . 98.88(17) no
Fe3 O32 C32 . . 124.7(3) no
Fe4 O32 C32 . . 126.8(3) no
Fe4 O41 Fe5 . . 99.52(15) no
Fe4 O41 C41A . . 121.6(4) no
Fe4 O41 C41B . . 125.4(9) no
Fe5 O41 C41A . . 124.1(5) no
Fe5 O41 C41B . . 125.7(9) no
Fe4 O42 Fe5 . . 99.54(16) no
Fe4 O42 C42 . . 127.3(4) no
Fe5 O42 C42 . . 125.2(4) no
Fe5 O51 C51A . . 122.2(4) no
Fe5 O51 C51B . . 124.1(8) no
Fe1 O51 Fe5 2_657 . 99.88(17) no
Fe1 O51 C51A 2_657 . 121.7(4) no
Fe1 O51 C51B 2_657 . 121.4(8) no
Fe5 O52 C52 . . 126.8(4) no
Fe1 O52 Fe5 2_657 . 99.01(17) no
Fe1 O52 C52 2_657 . 125.8(4) no
Fe1 O101 C103 . . 127.1(4) no
Fe2 O102 C103 . . 128.9(4) no
Fe2 O201 C203 . . 128.1(4) no
Fe3 O202 C203 . . 127.6(4) no
Fe3 O301 C303 . . 128.8(4) no
Fe4 O302 C303 . . 127.2(4) no
Fe4 O401 C403 . . 127.7(4) no
Fe5 O402 C403 . . 128.1(4) no
Fe5 O501 C503 . . 129.0(3) no
Fe1 O502 C503 2_657 . 127.7(3) no
O101 C103 O102 . . 125.8(6) no
O101 C103 C104 . . 117.8(5) no
O102 C103 C104 . . 116.4(5) no
C103 C104 C105 . . 112.1(6) no
C103 C104 C111 . . 107.5(6) no
C105 C104 C111 . . 113.5(6) no
C104 C105 C106 . . 116.6(8) no
C104 C105 C110 . . 125.6(8) no
C106 C105 C110 . . 117.7(8) no
C105 C106 C107 . . 119.4(10) no
C106 C107 C108 . . 119.3(11) no
C107 C108 C109 . . 121.6(12) no
C108 C109 C110 . . 119.7(13) no
C105 C110 C109 . . 122.0(11) no
C104 C111 C112 . . 117.7(7) no
C104 C111 C116 . . 123.0(8) no
C112 C111 C116 . . 119.3(8) no
O11 C11A H11B . . 109.35 no
O11 C11A H11C . . 109.40 no
H11A C11A H11B . . 109.64 no
H11A C11A H11C . . 109.46 no
H11B C11A H11C . . 109.53 no
O11 C11A H11A . . 109.44 no
O11 C11B H11D . . 109.54 no
O11 C11B H11E . . 109.55 no
H11E C11B H11F . . 109.39 no
H11D C11B H11E . . 109.30 no
H11D C11B H11F . . 109.45 no
O11 C11B H11F . . 109.60 no
O12 C12 H12A . . 109.39 no
H12A C12 H12B . . 109.46 no
O12 C12 H12C . . 109.46 no
C111 C112 C113 . . 118.8(9) no
O12 C12 H12B . . 109.37 no
H12B C12 H12C . . 109.50 no
H12A C12 H12C . . 109.64 no
C112 C113 C114 . . 121.9(10) no
C113 C114 C115 . . 119.3(10) no
C114 C115 C116 . . 117.9(8) no
C111 C116 C115 . . 122.8(8) no
O21 C21A H21C . . 109.46 no
H21B C21A H21C . . 109.37 no
O21 C21A H21A . . 109.49 no
O21 C21A H21B . . 109.42 no
H21A C21A H21B . . 109.44 no
H21A C21A H21C . . 109.65 no
O21 C21B H21F . . 109.43 no
O21 C21B H21D . . 109.51 no
O21 C21B H21E . . 109.58 no
H21D C21B H21E . . 109.43 no
H21D C21B H21F . . 109.43 no
H21E C21B H21F . . 109.44 no
O22 C22 H22A . . 109.43 no
H22A C22 H22B . . 109.47 no
H22A C22 H22C . . 109.46 no
O22 C22 H22B . . 109.54 no
H22B C22 H22C . . 109.48 no
O22 C22 H22C . . 109.45 no
H31A C31A H31C . . 109.61 no
O31 C31A H31C . . 109.37 no
H31A C31A H31B . . 109.50 no
O31 C31A H31B . . 109.42 no
H31B C31A H31C . . 109.43 no
O31 C31A H31A . . 109.51 no
H31D C31B H31F . . 109.62 no
O31 C31B H31D . . 109.27 no
O31 C31B H31E . . 109.22 no
O31 C31B H31F . . 108.83 no
H31D C31B H31E . . 110.20 no
H31E C31B H31F . . 109.68 no
H32B C32 H32C . . 109.52 no
O32 C32 H32A . . 109.41 no
O32 C32 H32B . . 109.45 no
H32A C32 H32B . . 109.39 no
H32A C32 H32C . . 109.57 no
O32 C32 H32C . . 109.49 no
H41A C41A H41C . . 109.38 no
H41B C41A H41C . . 109.46 no
H41A C41A H41B . . 109.43 no
O41 C41A H41A . . 109.52 no
O41 C41A H41C . . 109.55 no
O41 C41A H41B . . 109.48 no
H41D C41B H41F . . 109.52 no
O41 C41B H41D . . 109.50 no
H41D C41B H41E . . 109.44 no
H41E C41B H41F . . 109.40 no
O41 C41B H41E . . 109.47 no
O41 C41B H41F . . 109.50 no
O42 C42 H42C . . 109.42 no
O42 C42 H42B . . 109.48 no
H42B C42 H42C . . 109.46 no
H42A C42 H42B . . 109.45 no
H42A C42 H42C . . 109.50 no
O42 C42 H42A . . 109.51 no
H51B C51A H51C . . 109.47 no
O51 C51A H51C . . 109.53 no
O51 C51A H51A . . 109.49 no
O51 C51A H51B . . 109.46 no
H51A C51A H51B . . 109.49 no
H51A C51A H51C . . 109.39 no
O51 C51B H51F . . 109.46 no
O51 C51B H51E . . 109.46 no
H51E C51B H51F . . 109.32 no
H51D C51B H51E . . 109.54 no
H51D C51B H51F . . 109.48 no
O51 C51B H51D . . 109.57 no
H52B C52 H52C . . 109.48 no
O52 C52 H52C . . 109.53 no
O52 C52 H52B . . 109.42 no
O52 C52 H52A . . 109.40 no
H52A C52 H52B . . 109.47 no
H52A C52 H52C . . 109.52 no
O202 C203 C204 . . 116.7(6) no
O201 C203 O202 . . 126.1(6) no
O201 C203 C204 . . 117.2(5) no
C105 C104 H104 . . 107.89 no
C103 C104 H104 . . 107.84 no
C205 C204 C211 . . 115.5(6) no
C203 C204 C211 . . 111.0(6) no
C111 C104 H104 . . 107.79 no
C203 C204 C205 . . 111.9(7) no
C204 C205 C210 . . 122.7(11) no
C204 C205 C206 . . 121.5(9) no
C206 C205 C210 . . 115.4(10) no
C205 C206 C207 . . 124.8(12) no
C105 C106 H106 . . 120.38 no
C107 C106 H106 . . 120.23 no
C206 C207 C208 . . 110.9(13) no
C108 C107 H107 . . 120.39 no
C106 C107 H107 . . 120.30 no
C109 C108 H108 . . 119.20 no
C107 C108 H108 . . 119.17 no
C207 C208 C209 . . 123.9(15) no
C108 C109 H109 . . 120.20 no
C110 C109 H109 . . 120.12 no
C208 C209 C210 . . 120.6(12) no
C105 C110 H110 . . 119.07 no
C109 C110 H110 . . 118.91 no
C205 C210 C209 . . 123.3(12) no
C204 C211 C212 . . 120.1(9) no
C212 C211 C216 . . 118.9(10) no
C204 C211 C216 . . 120.8(9) no
C211 C212 C213 . . 121.6(12) no
C111 C112 H112 . . 120.51 no
C113 C112 H112 . . 120.68 no
C114 C113 H113 . . 119.18 no
C212 C213 C214 . . 117.9(13) no
C112 C113 H113 . . 118.94 no
C213 C214 C215 . . 121.2(13) no
C113 C114 H114 . . 120.39 no
C115 C114 H114 . . 120.33 no
C214 C215 C216 . . 119.5(10) no
C116 C115 H115 . . 121.07 no
C114 C115 H115 . . 121.02 no
C111 C116 H116 . . 118.64 no
C211 C216 C215 . . 121.0(10) no
C115 C116 H116 . . 118.60 no
O301 C303 C304 . . 117.5(5) no
O302 C303 C304 . . 117.3(5) no
O301 C303 O302 . . 125.2(5) no
C303 C304 C311 . . 112.4(6) no
C305 C304 C311 . . 114.0(6) no
C211 C204 H204 . . 105.97 no
C303 C304 C305 . . 110.9(5) no
C203 C204 H204 . . 105.80 no
C205 C204 H204 . . 105.88 no
C304 C305 C306 . . 117.0(7) no
C306 C305 C310 . . 119.3(8) no
C304 C305 C310 . . 123.6(6) no
C205 C206 H206 . . 117.57 no
C207 C206 H206 . . 117.68 no
C305 C306 C307 . . 122.4(11) no
C206 C207 H207 . . 124.48 no
C306 C307 C308 . . 120.0(13) no
C208 C207 H207 . . 124.57 no
C209 C208 H208 . . 117.93 no
C307 C308 C309 . . 118.7(12) no
C207 C208 H208 . . 118.15 no
C210 C209 H209 . . 119.69 no
C208 C209 H209 . . 119.76 no
C308 C309 C310 . . 117.2(9) no
C205 C210 H210 . . 118.47 no
C305 C310 C309 . . 120.9(8) no
C209 C210 H210 . . 118.24 no
C312 C311 C316 . . 111.8(9) no
C304 C311 C312 . . 123.6(7) no
C304 C311 C316 . . 123.0(8) no
C311 C312 C313 . . 122.6(8) no
C211 C212 H212 . . 119.30 no
C213 C212 H212 . . 119.12 no
C312 C313 C314 . . 119.3(10) no
C212 C213 H213 . . 121.01 no
C214 C213 H213 . . 121.06 no
C213 C214 H214 . . 119.39 no
C215 C214 H214 . . 119.45 no
C313 C314 C315 . . 118.9(12) no
C216 C215 H215 . . 120.37 no
C214 C215 H215 . . 120.18 no
C314 C315 C316 . . 120.3(11) no
C211 C216 H216 . . 119.42 no
C311 C316 C315 . . 125.6(11) no
C215 C216 H216 . . 119.59 no
O401 C403 O402 . . 125.9(6) no
O402 C403 C404 . . 118.6(6) no
O401 C403 C404 . . 115.4(5) no
C403 C404 C405 . . 111.6(6) no
C303 C304 H304 . . 106.32 no
C305 C304 H304 . . 106.38 no
C311 C304 H304 . . 106.27 no
C403 C404 C411 . . 111.8(6) no
C405 C404 C411 . . 109.9(7) no
C404 C405 C406 . . 123.2(6) no
C406 C405 C410 . . 118.9(6) no
C404 C405 C410 . . 117.7(6) no
C307 C306 H306 . . 118.84 no
C305 C306 H306 . . 118.74 no
C405 C406 C407 . . 121.3(7) no
C306 C307 H307 . . 120.07 no
C406 C407 C408 . . 117.9(9) no
C308 C307 H307 . . 119.93 no
C407 C408 C409 . . 119.4(9) no
C307 C308 H308 . . 120.69 no
C309 C308 H308 . . 120.65 no
C408 C409 C410 . . 120.8(8) no
C308 C309 H309 . . 121.33 no
C310 C309 H309 . . 121.43 no
C305 C310 H310 . . 119.53 no
C309 C310 H310 . . 119.61 no
C405 C410 C409 . . 121.5(7) no
C404 C411 C412 . . 123.8(10) no
C404 C411 C416 . . 124.6(12) no
C412 C411 C416 . . 107.1(13) no
C311 C312 H312 . . 118.68 no
C313 C312 H312 . . 118.71 no
C411 C412 C413 . . 128.0(14) no
C412 C413 C414 . . 117(2) no
C312 C313 H313 . . 120.37 no
C314 C313 H313 . . 120.37 no
C413 C414 C415 . . 123(2) no
C313 C314 H314 . . 120.62 no
C315 C314 H314 . . 120.47 no
C314 C315 H315 . . 119.92 no
C316 C315 H315 . . 119.82 no
C414 C415 C416 . . 117.6(19) no
C411 C416 C415 . . 124.6(17) no
C311 C316 H316 . . 117.13 no
C315 C316 H316 . . 117.27 no
O501 C503 O502 . . 125.0(5) no
O502 C503 C504 . . 117.7(5) no
O501 C503 C504 . . 117.2(5) no
C505 C504 C511 . . 113.7(5) no
C503 C504 C511 . . 109.5(5) no
C503 C504 C505 . . 112.3(6) no
C403 C404 H404 . . 107.82 no
C411 C404 H404 . . 107.76 no
C405 C404 H404 . . 107.75 no
C504 C505 C506 . . 120.2(8) no
C504 C505 C510 . . 124.2(6) no
C506 C505 C510 . . 115.6(8) no
C405 C406 H406 . . 119.30 no
C407 C406 H406 . . 119.38 no
C505 C506 C507 . . 123.7(10) no
C506 C507 C508 . . 118.8(12) no
C408 C407 H407 . . 121.03 no
C406 C407 H407 . . 121.07 no
C507 C508 C509 . . 122.4(13) no
C407 C408 H408 . . 120.34 no
C409 C408 H408 . . 120.28 no
C508 C509 C510 . . 115.3(11) no
C410 C409 H409 . . 119.55 no
C408 C409 H409 . . 119.60 no
C405 C410 H410 . . 119.27 no
C505 C510 C509 . . 124.2(8) no
C409 C410 H410 . . 119.23 no
C504 C511 C516 . . 119.4(8) no
C512 C511 C516 . . 120.7(9) no
C504 C511 C512 . . 119.9(7) no
C413 C412 H412 . . 116.03 no
C411 C412 H412 . . 115.93 no
C511 C512 C513 . . 120.6(11) no
C512 C513 C514 . . 116.9(14) no
C412 C413 H413 . . 121.28 no
C414 C413 H413 . . 121.25 no
C513 C514 C515 . . 122.3(15) no
C413 C414 H414 . . 118.78 no
C415 C414 H414 . . 118.69 no
C416 C415 H415 . . 121.16 no
C514 C515 C516 . . 120.6(12) no
C414 C415 H415 . . 121.27 no
C411 C416 H416 . . 117.63 no
C511 C516 C515 . . 118.9(10) no
C415 C416 H416 . . 117.73 no
C505 C504 H504 . . 107.02 no
C503 C504 H504 . . 107.01 no
C511 C504 H504 . . 106.89 no
C507 C506 H506 . . 118.12 no
C505 C506 H506 . . 118.22 no
C508 C507 H507 . . 120.60 no
C506 C507 H507 . . 120.62 no
C507 C508 H508 . . 118.86 no
C509 C508 H508 . . 118.75 no
C508 C509 H509 . . 122.38 no
C510 C509 H509 . . 122.37 no
C509 C510 H510 . . 117.86 no
C505 C510 H510 . . 117.89 no
C511 C512 H512 . . 119.72 no
C513 C512 H512 . . 119.71 no
C514 C513 H513 . . 121.56 no
C512 C513 H513 . . 121.55 no
C513 C514 H514 . . 118.83 no
C515 C514 H514 . . 118.84 no
C516 C515 H515 . . 119.71 no
C514 C515 H515 . . 119.72 no
C515 C516 H516 . . 120.56 no
C511 C516 H516 . . 120.53 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 Fe2 . . 3.0170(11) yes
Fe2 Fe3 . . 3.0175(12) yes
Fe3 Fe4 . . 3.0196(12) yes
Fe4 Fe5 . . 3.0172(11) yes
Fe5 Fe1 . 2_657 3.0161(11) yes
Fe1 O11 . . 1.989(3) no
Fe1 O12 . . 1.978(4) no
Fe1 O101 . . 2.042(4) no
Fe1 O51 . 2_657 1.974(4) no
Fe1 O52 . 2_657 1.978(4) no
Fe1 O502 . 2_657 2.040(3) no
Fe2 O11 . . 1.973(3) no
Fe2 O12 . . 1.984(3) no
Fe2 O21 . . 1.970(4) no
Fe2 O22 . . 1.972(4) no
Fe2 O102 . . 2.022(4) no
Fe2 O201 . . 2.039(4) no
Fe3 O21 . . 1.985(3) no
Fe3 O22 . . 1.963(5) no
Fe3 O31 . . 1.976(4) no
Fe3 O32 . . 1.987(4) no
Fe3 O202 . . 2.046(4) no
Fe3 O301 . . 2.037(4) no
Fe4 O31 . . 1.974(5) no
Fe4 O32 . . 1.988(4) no
Fe4 O41 . . 1.981(3) no
Fe4 O42 . . 1.967(4) no
Fe4 O302 . . 2.051(4) no
Fe4 O401 . . 2.056(5) no
Fe5 O41 . . 1.972(3) no
Fe5 O42 . . 1.985(4) no
Fe5 O51 . . 1.967(3) no
Fe5 O52 . . 1.988(4) no
Fe5 O402 . . 2.040(4) no
Fe5 O501 . . 2.035(3) no
O11 C11A . . 1.442(11) no
O11 C11B . . 1.43(2) no
O12 C12 . . 1.432(7) no
O21 C21A . . 1.415(11) no
O21 C21B . . 1.47(2) no
O22 C22 . . 1.441(9) no
O31 C31A . . 1.304(14) no
O31 C31B . . 1.53(4) no
O32 C32 . . 1.411(8) no
O41 C41A . . 1.418(11) no
O41 C41B . . 1.42(2) no
O42 C42 . . 1.429(9) no
O51 C51A . . 1.467(10) no
O51 C51B . . 1.42(2) no
O52 C52 . . 1.410(8) no
O101 C103 . . 1.257(7) no
O102 C103 . . 1.262(7) no
O201 C203 . . 1.256(7) no
O202 C203 . . 1.259(7) no
O301 C303 . . 1.261(7) no
O302 C303 . . 1.264(7) no
O401 C403 . . 1.261(8) no
O402 C403 . . 1.260(7) no
O501 C503 . . 1.266(7) no
O502 C503 . . 1.260(7) no
C103 C104 . . 1.536(10) no
C104 C105 . . 1.540(11) no
C104 C111 . . 1.529(10) no
C105 C106 . . 1.399(13) no
C105 C110 . . 1.362(16) no
C106 C107 . . 1.416(15) no
C107 C108 . . 1.35(2) no
C108 C109 . . 1.341(19) no
C109 C110 . . 1.377(14) no
C111 C112 . . 1.361(14) no
C111 C116 . . 1.375(11) no
C11A H11C . . .9800 no
C11A H11A . . .9796 no
C11A H11B . . .9795 no
C11B H11D . . .9807 no
C11B H11E . . .9801 no
C11B H11F . . .9800 no
C12 H12A . . .9800 no
C112 C113 . . 1.385(14) no
C12 H12B . . .9807 no
C12 H12C . . .9797 no
C113 C114 . . 1.370(14) no
C114 C115 . . 1.391(16) no
C115 C116 . . 1.369(12) no
C21A H21C . . .9799 no
C21A H21A . . .9785 no
C21A H21B . . .9807 no
C21B H21D . . .9800 no
C21B H21E . . .9792 no
C21B H21F . . .9802 no
C22 H22C . . .9797 no
C22 H22B . . .9790 no
C22 H22A . . .9800 no
C31A H31A . . .9802 no
C31A H31B . . .9803 no
C31A H31C . . .9810 no
C31B H31D . . .9754 no
C31B H31F . . .9815 no
C31B H31E . . .9757 no
C32 H32B . . .9805 no
C32 H32A . . .9806 no
C32 H32C . . .9786 no
C41A H41C . . .9798 no
C41A H41A . . .9808 no
C41A H41B . . .9798 no
C41B H41D . . .9798 no
C41B H41E . . .9808 no
C41B H41F . . .9798 no
C42 H42B . . .9799 no
C42 H42C . . .9808 no
C42 H42A . . .9789 no
C51A H51C . . .9801 no
C51A H51B . . .9787 no
C51A H51A . . .9795 no
C51B H51E . . .9809 no
C51B H51D . . .9790 no
C51B H51F . . .9810 no
C52 H52A . . .9813 no
C52 H52B . . .9806 no
C52 H52C . . .9792 no
C203 C204 . . 1.509(10) no
C204 C211 . . 1.560(12) no
C104 H104 . . .9997 no
C204 C205 . . 1.512(13) no
C205 C206 . . 1.370(18) no
C205 C210 . . 1.379(12) no
C206 C207 . . 1.49(2) no
C106 H106 . . .9500 no
C107 H107 . . .9489 no
C207 C208 . . 1.43(2) no
C108 H108 . . .9504 no
C208 C209 . . 1.31(2) no
C109 H109 . . .9505 no
C209 C210 . . 1.380(17) no
C110 H110 . . .9503 no
C211 C212 . . 1.333(18) no
C211 C216 . . 1.357(12) no
C112 H112 . . .9492 no
C212 C213 . . 1.40(2) no
C113 H113 . . .9506 no
C213 C214 . . 1.37(2) no
C214 C215 . . 1.33(2) no
C114 H114 . . .9503 no
C215 C216 . . 1.393(14) no
C115 H115 . . .9496 no
C116 H116 . . .9504 no
C303 C304 . . 1.530(8) no
C304 C305 . . 1.509(10) no
C304 C311 . . 1.504(13) no
C204 H204 . . 1.0011 no
C305 C310 . . 1.325(11) no
C305 C306 . . 1.345(12) no
C306 C307 . . 1.303(19) no
C206 H206 . . .9501 no
C307 C308 . . 1.41(2) no
C207 H207 . . .9496 no
C308 C309 . . 1.341(16) no
C208 H208 . . .9508 no
C209 H209 . . .9488 no
C309 C310 . . 1.446(13) no
C210 H210 . . .9498 no
C311 C312 . . 1.428(13) no
C311 C316 . . 1.403(14) no
C312 C313 . . 1.408(15) no
C212 H212 . . .9489 no
C213 H213 . . .9492 no
C313 C314 . . 1.387(16) no
C314 C315 . . 1.370(19) no
C214 H214 . . .9501 no
C215 H215 . . .9493 no
C315 C316 . . 1.35(2) no
C216 H216 . . .9509 no
C403 C404 . . 1.516(10) no
C404 C405 . . 1.504(9) no
C404 C411 . . 1.522(13) no
C304 H304 . . 1.0005 no
C405 C406 . . 1.339(11) no
C405 C410 . . 1.399(9) no
C406 C407 . . 1.377(11) no
C306 H306 . . .9503 no
C307 H307 . . .9506 no
C407 C408 . . 1.433(13) no
C408 C409 . . 1.347(15) no
C308 H308 . . .9490 no
C309 H309 . . .9495 no
C409 C410 . . 1.325(11) no
C310 H310 . . .9502 no
C411 C416 . . 1.24(2) no
C411 C412 . . 1.394(19) no
C412 C413 . . 1.368(19) no
C312 H312 . . .9522 no
C413 C414 . . 1.19(3) no
C313 H313 . . .9500 no
C414 C415 . . 1.29(3) no
C314 H314 . . .9512 no
C315 H315 . . .9511 no
C415 C416 . . 1.48(3) no
C316 H316 . . .9494 no
C503 C504 . . 1.510(8) no
C504 C505 . . 1.486(11) no
C504 C511 . . 1.552(11) no
C404 H404 . . .9984 no
C505 C510 . . 1.377(12) no
C505 C506 . . 1.366(9) no
C506 C507 . . 1.364(17) no
C406 H406 . . .9504 no
C407 H407 . . .9506 no
C507 C508 . . 1.34(2) no
C408 H408 . . .9501 no
C508 C509 . . 1.403(17) no
C409 H409 . . .9507 no
C509 C510 . . 1.393(15) no
C410 H410 . . .9501 no
C511 C512 . . 1.380(16) no
C511 C516 . . 1.391(11) no
C412 H412 . . .9503 no
C512 C513 . . 1.407(19) no
C413 H413 . . .9507 no
C513 C514 . . 1.42(2) no
C514 C515 . . 1.34(2) no
C414 H414 . . .9507 no
C515 C516 . . 1.398(17) no
C415 H415 . . .9497 no
C416 H416 . . .9490 no
C504 H504 . . .9997 no
C506 H506 . . .9515 no
C507 H507 . . .9505 no
C508 H508 . . .9496 no
C509 H509 . . .9498 no
C510 H510 . . .9495 no
C512 H512 . . .9483 no
C513 H513 . . .9502 no
C514 H514 . . .9506 no
C515 H515 . . .9497 no
C516 H516 . . .9505 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Fe1 H41E 3.4486 2_657 no
Fe2 H31D 3.4778 . no
Fe2 H51F 3.2664 2_657 no
Fe3 H11F 3.3785 . no
Fe3 H41F 3.4935 . no
Fe4 H51E 3.4115 . no
Fe5 H31E 3.5073 . no
O102 C116 3.327(9) . no
O102 C110 3.105(10) . no
O11 H51F 2.4750 2_657 no
O11 H41E 2.8301 2_657 no
O12 H51F 2.9080 2_657 no
O12 H21F 2.9001 . no
O12 H51A 2.6276 2_657 no
O21 H11F 2.7724 . no
O21 H31D 2.7041 . no
O21 H51F 2.8103 2_657 no
O22 H31B 2.7273 . no
O22 H11F 2.7608 . no
O31 H21E 2.8155 . no
O31 H41F 2.6314 . no
O32 H41A 2.5087 . no
O32 H21C 2.5713 . no
O41 H31E 2.6208 . no
O41 H51E 2.5617 . no
O42 H31A 2.5099 . no
O42 H51C 2.7995 . no
O51 H11E 2.7193 2_657 no
O51 H41E 2.8042 . no
O52 H41E 2.8946 . no
O52 H11C 2.5342 2_657 no
O101 H107 2.7763 2_567 no
O101 H52A 2.6571 2_657 no
O201 C206 3.173(15) . no
O201 C216 3.161(9) . no
O102 H110 2.4810 . no
O102 H11B 2.8584 . no
O102 H22B 2.5382 . no
O202 C206 3.418(14) . no
O201 H21B 2.6948 . no
O201 H206 2.5329 . no
O201 H12B 2.7424 . no
O301 C312 3.127(10) . no
O301 C310 2.926(8) . no
O202 H32C 2.7328 . no
O202 H32B 2.7919 . no
O301 H22A 2.8979 . no
O301 H310 2.4207 . no
O301 H312 2.6334 . no
O302 H42A 2.6711 . no
O302 H315 2.8968 2_656 no
O402 C412 3.120(11) . no
O402 C406 3.044(8) . no
O401 H409 2.6677 2_756 no
O401 H32A 2.5329 . no
O501 C510 3.103(9) . no
O501 C516 3.112(9) . no
O402 H41B 2.8051 . no
O402 H412 2.8091 . no
O402 H52B 2.7950 . no
O402 H406 2.3919 . no
O501 H42B 2.7966 . no
O501 H51B 2.7987 . no
O501 H510 2.4771 . no
O502 H51B 2.8962 . no
O502 H12C 2.6240 2_657 no
C11A C103 3.452(11) . no
C11B C41B 2.85(3) 2_657 no
C11B C51B 3.02(3) 2_657 no
C11B C21B 2.95(3) . no
C21A C203 3.372(11) . no
C21B C41B 2.83(3) . no
C21B C11B 2.95(3) . no
C21B C31B 2.93(4) . no
C21B C51B 2.71(3) 2_657 no
C31B C41B 3.10(5) . no
C31B C21B 2.93(4) . no
C41A C403 3.449(11) . no
C41B C31B 3.10(5) . no
C41B C21B 2.83(3) . no
C41B C51B 3.09(3) . no
C41B C11B 2.85(3) 2_657 no
C42 C516 3.579(11) . no
C42 C315 3.550(14) 2_656 no
C51A C503 3.391(11) . no
C51B C21B 2.71(3) 2_657 no
C51B C11B 3.02(3) 2_657 no
C51B C41B 3.09(3) . no
C103 C11A 3.452(11) . no
C106 C106 3.376(11) 2_567 no
C110 C116 3.555(14) . no
C110 O102 3.105(10) . no
C11B H21F 3.0139 . no
C11B H51F 2.3353 2_657 no
C11B H41E 1.9202 2_657 no
C11B H21E 2.3369 . no
C116 C110 3.555(14) . no
C116 O102 3.327(9) . no
C21B H11E 2.6774 . no
C21B H51D 2.8337 2_657 no
C21B H41F 2.0008 . no
C21B H41D 2.8930 . no
C21B H31E 2.9009 . no
C21B H51F 1.8647 2_657 no
C21B H31D 2.4095 . no
C21B H11F 2.6495 . no
C22 H312 2.9959 . no
C22 H31B 2.9728 . no
C31A H51C 3.0597 . no
C31A H415 2.8840 1_455 no
C31B H21E 2.1329 . no
C31B H41F 2.3349 . no
C31B H51D 2.7859 . no
C31B H11E 3.0338 . no
C32 H41A 3.0070 . no
C32 H21C 3.0241 . no
C32 H409 3.0519 2_756 no
C32 H114 3.0874 1_655 no
C41B H31E 2.3548 . no
C41B H11D 2.6538 2_657 no
C41B H21D 2.1354 . no
C41B H21E 2.7005 . no
C41B H11E 2.2098 2_657 no
C41B H51E 2.4107 . no
C42 H31A 2.9194 . no
C42 H315 3.0522 2_656 no
C51B H11E 2.2220 2_657 no
C51B H41F 3.0032 . no
C51B H21E 2.7479 2_657 no
C51B H21F 1.8957 2_657 no
C51B H31F 2.6827 . no
C51B H41E 2.6567 . no
C52 H11C 2.9605 2_657 no
C103 H110 2.6535 . no
C103 H11B 2.9139 . no
C203 C21A 3.372(11) . no
C103 H112 3.0613 . no
C105 H116 2.5779 . no
C206 O202 3.418(14) . no
C106 H213 2.9253 1_455 no
C206 O201 3.173(15) . no
C209 C513 3.597(17) 1_565 no
C110 H116 2.9277 . no
C111 H22B 3.0380 . no
C113 H32B 3.0166 1_455 no
C114 H32B 3.0125 1_455 no
C116 H22B 3.0752 . no
C216 O201 3.161(9) . no
C203 H21B 2.8652 . no
C203 H206 2.4168 . no
C205 H216 2.7476 . no
C306 C410 3.588(14) 2_756 no
C306 C409 3.447(15) 2_756 no
C307 C514 3.55(2) 2_656 no
C207 H508 2.9969 1_465 no
C208 H508 2.9920 1_465 no
C210 H309 3.0659 . no
C310 C312 3.354(14) . no
C310 O301 2.926(8) . no
C312 C310 3.354(14) . no
C312 O301 3.127(10) . no
C213 H106 2.9585 1_655 no
C214 H504 3.0177 1_565 no
C314 C408 3.586(19) 2_656 no
C314 C407 3.559(17) 2_656 no
C215 H512 3.0392 1_565 no
C315 C42 3.550(14) 2_656 no
C216 H512 3.0557 1_565 no
C316 C316 3.497(17) 2_656 no
C303 H310 2.8948 . no
C303 H312 3.0342 . no
C403 C41A 3.449(11) . no
C306 H514 2.8239 2_656 no
C406 C412 3.284(13) . no
C406 O402 3.044(8) . no
C407 C314 3.559(17) 2_656 no
C307 H514 2.6718 2_656 no
C308 H514 2.9966 2_656 no
C408 C314 3.586(19) 2_656 no
C308 H208 2.9526 2_666 no
C409 C306 3.447(15) 2_756 no
C310 H312 2.9325 . no
C410 C306 3.588(14) 2_756 no
C410 C410 3.381(11) 2_756 no
C412 C406 3.284(13) . no
C412 O402 3.120(11) . no
C312 H310 2.9377 . no
C313 H416 3.0293 1_455 no
C314 H416 2.7987 1_455 no
C315 H42C 3.0243 2_656 no
C316 H316 2.8975 2_656 no
C403 H406 2.6383 . no
C503 C51A 3.391(11) . no
C403 H41B 2.9175 . no
C405 H412 2.7762 . no
C406 H412 2.6698 . no
C506 C516 3.585(13) . no
C407 H314 2.9328 2_656 no
C408 H314 2.8235 2_656 no
C409 H404 3.0122 2_756 no
C409 H314 3.0368 2_656 no
C510 O501 3.103(9) . no
C410 H410 3.0173 2_756 no
C410 H306 3.0603 2_756 no
C412 H307 2.9253 2_756 no
C513 C209 3.597(17) 1_545 no
C413 H307 3.0536 2_756 no
C514 C307 3.55(2) 2_656 no
C415 H31A 3.0500 1_655 no
C516 O501 3.112(9) . no
C516 C42 3.579(11) . no
C516 C506 3.585(13) . no
C503 H51B 2.7861 . no
C503 H510 2.5018 . no
C505 H516 2.6934 . no
C510 H516 3.0301 . no
C516 H42B 3.0958 . no
H11B C103 2.9139 . no
H11B O102 2.8584 . no
H11B H22B 2.5953 . no
H11C H41C 2.4740 2_657 no
H11C O52 2.5342 2_657 no
H11C C52 2.9605 2_657 no
H11D H41E 1.8197 2_657 no
H11D C41B 2.6538 2_657 no
H11E C21B 2.6774 . no
H11E C31B 3.0338 . no
H11E C51B 2.2220 2_657 no
H11E H41E 1.3509 2_657 no
H11E H41F 2.3769 2_657 no
H11E H51E 2.1989 2_657 no
H11E H51F 1.6781 2_657 no
H11E H21F 2.5667 . no
H11E O51 2.7193 2_657 no
H11E C41B 2.2098 2_657 no
H11E H21E 2.0504 . no
H11F H21E 1.9461 . no
H11F O21 2.7724 . no
H11F C21B 2.6495 . no
H11F Fe3 3.3785 . no
H11F O22 2.7608 . no
H12B H21B 2.5394 . no
H12B O201 2.7424 . no
H12C O502 2.6240 2_657 no
H21A H51A 2.4572 2_657 no
H21B C203 2.8652 . no
H21B O201 2.6948 . no
H21B H12B 2.5394 . no
H21C H41A 2.3832 . no
H21C O32 2.5713 . no
H21C C32 3.0241 . no
H21C H32B 2.5494 . no
H21D C41B 2.1354 . no
H21D H41F 1.5526 . no
H21D H41D 1.9828 . no
H21E H11E 2.0504 . no
H21E C41B 2.7005 . no
H21E O31 2.8155 . no
H21E C11B 2.3369 . no
H21E C31B 2.1329 . no
H21E H51F 1.8814 2_657 no
H21E H31E 2.0950 . no
H21E H11F 1.9461 . no
H21E H31D 1.5782 . no
H21E H41F 1.7501 . no
H21E C51B 2.7479 2_657 no
H21F H11E 2.5667 . no
H21F C11B 3.0139 . no
H21F O12 2.9001 . no
H21F H51E 2.5382 2_657 no
H21F C51B 1.8957 2_657 no
H21F H51D 1.9213 2_657 no
H21F H51F 1.1977 2_657 no
H22A O301 2.8979 . no
H22A H312 2.4604 . no
H22B H11B 2.5953 . no
H22B O102 2.5382 . no
H22B C111 3.0380 . no
H22B C116 3.0752 . no
H22C H31B 2.3590 . no
H31A C42 2.9194 . no
H31A C415 3.0500 1_455 no
H31A O42 2.5099 . no
H31A H415 2.3555 1_455 no
H31A H51C 2.5224 . no
H31B O22 2.7273 . no
H31B H415 2.5595 1_455 no
H31B C22 2.9728 . no
H31B H22C 2.3590 . no
H31D O21 2.7041 . no
H31D Fe2 3.4778 . no
H31D H41F 2.5227 . no
H31D C21B 2.4095 . no
H31D H21E 1.5782 . no
H31E H41E 2.5379 . no
H31E Fe5 3.5073 . no
H31E O41 2.6208 . no
H31E C21B 2.9009 . no
H31E C41B 2.3548 . no
H31E H21E 2.0950 . no
H31E H41F 1.7404 . no
H31F H51D 2.4253 . no
H31F C51B 2.6827 . no
H32A O401 2.5329 . no
H32B C113 3.0166 1_655 no
H32B C114 3.0125 1_655 no
H32B H21C 2.5494 . no
H32B H113 2.5090 1_655 no
H32B H114 2.5318 1_655 no
H32B O202 2.7919 . no
H32C O202 2.7328 . no
H41A O32 2.5087 . no
H41A C32 3.0070 . no
H41A H21C 2.3832 . no
H41B C403 2.9175 . no
H41B O402 2.8051 . no
H41C H11C 2.4740 2_657 no
H41D C21B 2.8930 . no
H41D H21D 1.9828 . no
H41E H11E 1.3509 2_657 no
H41E C51B 2.6567 . no
H41E H31E 2.5379 . no
H41E O51 2.8042 . no
H41E O52 2.8946 . no
H41E H11D 1.8197 2_657 no
H41E Fe1 3.4486 2_657 no
H41E H51E 2.2597 . no
H41E H51F 2.5912 . no
H41E O11 2.8301 2_657 no
H41E C11B 1.9202 2_657 no
H41F O31 2.6314 . no
H41F Fe3 3.4935 . no
H41F H31D 2.5227 . no
H41F H31E 1.7404 . no
H41F C21B 2.0008 . no
H41F C31B 2.3349 . no
H41F C51B 3.0032 . no
H41F H21D 1.5526 . no
H41F H21E 1.7501 . no
H41F H11E 2.3769 2_657 no
H41F H51E 2.1545 . no
H42A O302 2.6711 . no
H42B O501 2.7966 . no
H42B C516 3.0958 . no
H42C H315 2.5875 2_656 no
H42C C315 3.0243 2_656 no
H51A O12 2.6276 2_657 no
H51A H21A 2.4572 2_657 no
H51B O501 2.7987 . no
H51B O502 2.8962 . no
H51B C503 2.7861 . no
H51C C31A 3.0597 . no
H51C H31A 2.5224 . no
H51C O42 2.7995 . no
H51D C21B 2.8337 2_657 no
H51D H31F 2.4253 . no
H51D H21F 1.9213 2_657 no
H51D C31B 2.7859 . no
H51E Fe4 3.4115 . no
H51E O41 2.5617 . no
H51E C41B 2.4107 . no
H51E H41E 2.2597 . no
H51E H41F 2.1545 . no
H51E H11E 2.1989 2_657 no
H51E H21F 2.5382 2_657 no
H51F H21E 1.8814 2_657 no
H51F H21F 1.1977 2_657 no
H51F O12 2.9080 2_657 no
H51F O21 2.8103 2_657 no
H51F C11B 2.3353 2_657 no
H51F C21B 1.8647 2_657 no
H51F H11E 1.6781 2_657 no
H51F H41E 2.5912 . no
H51F Fe2 3.2664 2_657 no
H51F O11 2.4750 2_657 no
H52A O101 2.6571 2_657 no
H52B O402 2.7950 . no
H52C H510 2.5623 . no
H104 H106 2.3787 . no
H104 H112 2.4188 . no
H106 C213 2.9585 1_455 no
H106 H104 2.3787 . no
H106 H213 2.1789 1_455 no
H107 O101 2.7763 2_567 no
H109 H216 2.5675 . no
H110 O102 2.4810 . no
H110 C103 2.6535 . no
H112 H104 2.4188 . no
H112 C103 3.0613 . no
H113 H32B 2.5090 1_455 no
H114 H32B 2.5318 1_455 no
H114 C32 3.0874 1_455 no
H115 H507 2.5597 1_465 no
H116 C110 2.9277 . no
H116 C105 2.5779 . no
H204 H212 2.3393 . no
H206 C203 2.4168 . no
H206 O201 2.5329 . no
H208 H508 2.5792 1_465 no
H208 C308 2.9526 2_666 no
H208 H308 2.3352 2_666 no
H212 H204 2.3393 . no
H213 C106 2.9253 1_655 no
H213 H106 2.1789 1_655 no
H216 C205 2.7476 . no
H216 H109 2.5675 . no
H304 H306 2.1444 . no
H304 H316 2.3638 . no
H306 H304 2.1444 . no
H306 C410 3.0603 2_756 no
H307 C412 2.9253 2_756 no
H307 C413 3.0536 2_756 no
H307 H412 2.5995 2_756 no
H307 H509 2.4019 2_756 no
H308 H208 2.3352 2_666 no
H309 C210 3.0659 . no
H310 C312 2.9377 . no
H310 H312 2.2995 . no
H310 O301 2.4207 . no
H310 C303 2.8948 . no
H312 H310 2.2995 . no
H312 C303 3.0342 . no
H312 O301 2.6334 . no
H312 C22 2.9959 . no
H312 C310 2.9325 . no
H312 H22A 2.4604 . no
H314 C408 2.8235 2_656 no
H314 C409 3.0368 2_656 no
H314 C407 2.9328 2_656 no
H315 O302 2.8968 2_656 no
H315 C42 3.0522 2_656 no
H315 H42C 2.5875 2_656 no
H316 H304 2.3638 . no
H316 C316 2.8975 2_656 no
H316 H316 2.5228 2_656 no
H404 H410 2.3168 . no
H404 H416 2.2901 . no
H404 C409 3.0122 2_756 no
H406 O402 2.3919 . no
H406 C403 2.6383 . no
H406 H412 2.4513 . no
H409 O401 2.6677 2_756 no
H409 C32 3.0519 2_756 no
H410 H404 2.3168 . no
H410 C410 3.0173 2_756 no
H412 C406 2.6698 . no
H412 O402 2.8091 . no
H412 C405 2.7762 . no
H412 H406 2.4513 . no
H412 H307 2.5995 2_756 no
H415 H31A 2.3555 1_655 no
H415 C31A 2.8840 1_655 no
H415 H31B 2.5595 1_655 no
H416 C314 2.7987 1_655 no
H416 C313 3.0293 1_655 no
H416 H404 2.2901 . no
H504 H512 2.3777 . no
H504 C214 3.0177 1_545 no
H504 H506 2.4579 . no
H506 H504 2.4579 . no
H507 H115 2.5597 1_645 no
H508 C207 2.9969 1_645 no
H508 C208 2.9920 1_645 no
H508 H208 2.5792 1_645 no
H509 H307 2.4019 2_756 no
H510 O501 2.4771 . no
H510 C503 2.5018 . no
H510 H52C 2.5623 . no
H512 C215 3.0392 1_545 no
H512 C216 3.0557 1_545 no
H512 H504 2.3777 . no
H514 C306 2.8239 2_656 no
H514 C307 2.6718 2_656 no
H514 C308 2.9966 2_656 no
H516 C505 2.6934 . no
H516 C510 3.0301 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C11A H11C O52 2_657 .9800 2.5342 3.156(8) 121.23 no
C21A H21C O32 . .9799 2.5713 3.219(10) 123.60 no
C22 H22B O102 . .9790 2.5382 3.083(8) 115.08 no
C31A H31A O42 . .9802 2.5099 3.150(14) 122.80 no
C32 H32A O401 . .9806 2.5329 3.120(7) 118.29 no
C41A H41A O32 . .9808 2.5087 3.143(11) 122.17 no
C110 H110 O102 . .9503 2.4810 3.105(10) 123.24 no
C206 H206 O201 . .9501 2.5329 3.173(15) 124.80 no
C310 H310 O301 . .9502 2.4207 2.926(8) 113.05 no
C406 H406 O402 . .9504 2.3919 3.044(8) 125.55 no
C510 H510 O501 . .9495 2.4771 3.103(9) 123.45 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O12 Fe1 O11 Fe2 . . . -17.52(15) no
O12 Fe1 O11 C11A . . . -157.3(5) no
O101 Fe1 O11 Fe2 . . . 74.24(17) no
O101 Fe1 O11 C11A . . . -65.6(5) no
O51 Fe1 O11 Fe2 2_657 . . -112.18(16) no
O51 Fe1 O11 C11A 2_657 . . 108.0(5) no
O52 Fe1 O11 Fe2 2_657 . . 169.06(16) no
O52 Fe1 O11 C11A 2_657 . . 29.2(5) no
O11 Fe1 O12 Fe2 . . . 17.42(15) no
O11 Fe1 O12 C12 . . . 165.1(4) no
O101 Fe1 O12 Fe2 . . . -71.56(16) no
O101 Fe1 O12 C12 . . . 76.1(4) no
O51 Fe1 O12 Fe2 2_657 . . 112.82(15) no
O51 Fe1 O12 C12 2_657 . . -99.5(4) no
O502 Fe1 O12 Fe2 2_657 . . -157.66(15) no
O502 Fe1 O12 C12 2_657 . . -10.0(4) no
O11 Fe1 O101 C103 . . . -38.5(5) no
O12 Fe1 O101 C103 . . . 39.5(5) no
O52 Fe1 O101 C103 2_657 . . -135.3(5) no
O502 Fe1 O101 C103 2_657 . . 133.7(5) no
O11 Fe1 O51 Fe5 . 2_657 2_657 -112.64(15) no
O11 Fe1 O51 C51A . 2_657 2_657 109.3(4) no
O12 Fe1 O51 Fe5 . 2_657 2_657 168.81(14) no
O12 Fe1 O51 C51A . 2_657 2_657 30.8(4) no
O11 Fe1 O52 Fe5 . 2_657 2_657 111.94(15) no
O11 Fe1 O52 C52 . 2_657 2_657 -98.5(5) no
O101 Fe1 O52 Fe5 . 2_657 2_657 -158.16(15) no
O101 Fe1 O52 C52 . 2_657 2_657 -8.6(5) no
O12 Fe1 O502 C503 . 2_657 2_657 -131.9(5) no
O101 Fe1 O502 C503 . 2_657 2_657 136.8(5) no
O12 Fe2 O11 Fe1 . . . 17.45(15) no
O12 Fe2 O11 C11A . . . 155.4(5) no
O21 Fe2 O11 Fe1 . . . 115.23(16) no
O21 Fe2 O11 C11A . . . -106.8(5) no
O22 Fe2 O11 Fe1 . . . -166.49(18) no
O22 Fe2 O11 C11A . . . -28.5(5) no
O102 Fe2 O11 Fe1 . . . -72.90(16) no
O102 Fe2 O11 C11A . . . 65.1(5) no
O11 Fe2 O12 Fe1 . . . -17.55(15) no
O11 Fe2 O12 C12 . . . -165.2(5) no
O21 Fe2 O12 Fe1 . . . -114.17(16) no
O21 Fe2 O12 C12 . . . 98.2(5) no
O102 Fe2 O12 Fe1 . . . 71.95(16) no
O102 Fe2 O12 C12 . . . -75.7(5) no
O201 Fe2 O12 Fe1 . . . 157.07(18) no
O201 Fe2 O12 C12 . . . 9.4(5) no
O11 Fe2 O21 Fe3 . . . 113.83(15) no
O11 Fe2 O21 C21A . . . -108.9(5) no
O12 Fe2 O21 Fe3 . . . -166.82(15) no
O12 Fe2 O21 C21A . . . -29.5(5) no
O22 Fe2 O21 Fe3 . . . 17.97(16) no
O22 Fe2 O21 C21A . . . 155.3(5) no
O201 Fe2 O21 Fe3 . . . -74.90(17) no
O201 Fe2 O21 C21A . . . 62.4(5) no
O11 Fe2 O22 Fe3 . . . -115.08(17) no
O11 Fe2 O22 C22 . . . 89.2(5) no
O21 Fe2 O22 Fe3 . . . -18.22(15) no
O21 Fe2 O22 C22 . . . -173.9(5) no
O102 Fe2 O22 Fe3 . . . 154.89(16) no
O102 Fe2 O22 C22 . . . -.8(5) no
O201 Fe2 O22 Fe3 . . . 69.63(19) no
O201 Fe2 O22 C22 . . . -86.1(5) no
O11 Fe2 O102 C103 . . . 35.7(5) no
O12 Fe2 O102 C103 . . . -42.6(5) no
O22 Fe2 O102 C103 . . . 133.1(5) no
O201 Fe2 O102 C103 . . . -134.7(5) no
O12 Fe2 O201 C203 . . . 138.7(6) no
O21 Fe2 O201 C203 . . . 39.5(6) no
O22 Fe2 O201 C203 . . . -37.8(6) no
O102 Fe2 O201 C203 . . . -131.2(6) no
O22 Fe3 O21 Fe2 . . . -18.07(16) no
O22 Fe3 O21 C21A . . . -155.2(5) no
O31 Fe3 O21 Fe2 . . . -116.70(19) no
O31 Fe3 O21 C21A . . . 106.2(5) no
O32 Fe3 O21 Fe2 . . . 164.17(15) no
O32 Fe3 O21 C21A . . . 27.1(5) no
O202 Fe3 O21 Fe2 . . . 74.15(19) no
O202 Fe3 O21 C21A . . . -62.9(5) no
O21 Fe3 O22 Fe2 . . . 18.08(15) no
O21 Fe3 O22 C22 . . . 173.4(6) no
O31 Fe3 O22 Fe2 . . . 113.84(17) no
O31 Fe3 O22 C22 . . . -90.9(6) no
O202 Fe3 O22 Fe2 . . . -70.39(17) no
O202 Fe3 O22 C22 . . . 84.9(6) no
O301 Fe3 O22 Fe2 . . . -156.83(17) no
O301 Fe3 O22 C22 . . . -1.6(6) no
O21 Fe3 O31 Fe4 . . . -114.70(17) no
O21 Fe3 O31 C31A . . . 98.9(10) no
O22 Fe3 O31 Fe4 . . . 166.92(16) no
O22 Fe3 O31 C31A . . . 20.5(11) no
O32 Fe3 O31 Fe4 . . . -17.15(16) no
O32 Fe3 O31 C31A . . . -163.6(11) no
O301 Fe3 O31 Fe4 . . . 73.8(2) no
O301 Fe3 O31 C31A . . . -72.7(11) no
O21 Fe3 O32 Fe4 . . . 113.10(15) no
O21 Fe3 O32 C32 . . . -99.1(4) no
O31 Fe3 O32 Fe4 . . . 16.98(14) no
O31 Fe3 O32 C32 . . . 164.8(5) no
O202 Fe3 O32 Fe4 . . . -157.95(16) no
O202 Fe3 O32 C32 . . . -10.2(5) no
O301 Fe3 O32 Fe4 . . . -71.61(16) no
O301 Fe3 O32 C32 . . . 76.2(5) no
O21 Fe3 O202 C203 . . . -36.4(6) no
O22 Fe3 O202 C203 . . . 40.8(6) no
O32 Fe3 O202 C203 . . . -135.4(6) no
O301 Fe3 O202 C203 . . . 134.0(6) no
O22 Fe3 O301 C303 . . . -146.3(5) no
O31 Fe3 O301 C303 . . . -46.3(6) no
O32 Fe3 O301 C303 . . . 31.8(5) no
O202 Fe3 O301 C303 . . . 122.0(6) no
O32 Fe4 O31 Fe3 . . . 17.14(16) no
O32 Fe4 O31 C31A . . . 163.6(10) no
O41 Fe4 O31 Fe3 . . . 112.83(16) no
O41 Fe4 O31 C31A . . . -100.7(10) no
O42 Fe4 O31 Fe3 . . . -168.49(16) no
O42 Fe4 O31 C31A . . . -22.0(10) no
O302 Fe4 O31 Fe3 . . . -72.82(18) no
O302 Fe4 O31 C31A . . . 73.7(10) no
O31 Fe4 O32 Fe3 . . . -17.00(15) no
O31 Fe4 O32 C32 . . . -163.8(5) no
O41 Fe4 O32 Fe3 . . . -111.82(16) no
O41 Fe4 O32 C32 . . . 101.4(5) no
O302 Fe4 O32 Fe3 . . . 73.47(18) no
O302 Fe4 O32 C32 . . . -73.3(5) no
O401 Fe4 O32 Fe3 . . . 159.09(16) no
O401 Fe4 O32 C32 . . . 12.3(5) no
O31 Fe4 O41 Fe5 . . . 113.35(17) no
O31 Fe4 O41 C41A . . . -106.3(5) no
O32 Fe4 O41 Fe5 . . . -167.86(16) no
O32 Fe4 O41 C41A . . . -27.5(5) no
O42 Fe4 O41 Fe5 . . . 17.12(15) no
O42 Fe4 O41 C41A . . . 157.5(5) no
O401 Fe4 O41 Fe5 . . . -74.40(17) no
O401 Fe4 O41 C41A . . . 66.0(5) no
O31 Fe4 O42 Fe5 . . . -111.68(16) no
O31 Fe4 O42 C42 . . . 98.8(5) no
O41 Fe4 O42 Fe5 . . . -16.99(15) no
O41 Fe4 O42 C42 . . . -166.5(5) no
O302 Fe4 O42 Fe5 . . . 157.11(17) no
O302 Fe4 O42 C42 . . . 7.6(5) no
O401 Fe4 O42 Fe5 . . . 71.40(17) no
O401 Fe4 O42 C42 . . . -78.1(5) no
O31 Fe4 O302 C303 . . . 41.1(6) no
O32 Fe4 O302 C303 . . . -37.1(6) no
O42 Fe4 O302 C303 . . . 138.5(5) no
O401 Fe4 O302 C303 . . . -130.7(6) no
O32 Fe4 O401 C403 . . . 135.5(5) no
O41 Fe4 O401 C403 . . . 38.8(5) no
O42 Fe4 O401 C403 . . . -39.2(5) no
O302 Fe4 O401 C403 . . . -134.7(5) no
O42 Fe5 O41 Fe4 . . . -16.96(15) no
O42 Fe5 O41 C41A . . . -156.0(5) no
O51 Fe5 O41 Fe4 . . . -112.42(16) no
O51 Fe5 O41 C41A . . . 108.6(5) no
O52 Fe5 O41 Fe4 . . . 168.56(16) no
O52 Fe5 O41 C41A . . . 29.5(5) no
O402 Fe5 O41 Fe4 . . . 74.72(16) no
O402 Fe5 O41 C41A . . . -64.3(5) no
O41 Fe5 O42 Fe4 . . . 17.09(15) no
O41 Fe5 O42 C42 . . . 167.5(5) no
O51 Fe5 O42 Fe4 . . . 113.43(15) no
O51 Fe5 O42 C42 . . . -96.1(5) no
O402 Fe5 O42 Fe4 . . . -71.47(16) no
O402 Fe5 O42 C42 . . . 79.0(5) no
O501 Fe5 O42 Fe4 . . . -157.92(15) no
O501 Fe5 O42 C42 . . . -7.5(5) no
O41 Fe5 O51 C51A . . . 108.0(5) no
O41 Fe5 O51 Fe1 . . 2_657 -114.33(15) no
O42 Fe5 O51 C51A . . . 29.4(5) no
O42 Fe5 O51 Fe1 . . 2_657 167.10(14) no
O52 Fe5 O51 C51A . . . -154.6(5) no
O52 Fe5 O51 Fe1 . . 2_657 -16.87(14) no
O501 Fe5 O51 C51A . . . -63.5(5) no
O501 Fe5 O51 Fe1 . . 2_657 74.22(15) no
O41 Fe5 O52 C52 . . . -98.1(5) no
O41 Fe5 O52 Fe1 . . 2_657 112.77(15) no
O51 Fe5 O52 C52 . . . 165.9(5) no
O51 Fe5 O52 Fe1 . . 2_657 16.79(14) no
O402 Fe5 O52 C52 . . . -8.6(5) no
O402 Fe5 O52 Fe1 . . 2_657 -157.75(15) no
O501 Fe5 O52 C52 . . . 77.8(5) no
O501 Fe5 O52 Fe1 . . 2_657 -71.32(15) no
O41 Fe5 O402 C403 . . . -39.5(5) no
O42 Fe5 O402 C403 . . . 38.3(5) no
O52 Fe5 O402 C403 . . . -138.2(5) no
O501 Fe5 O402 C403 . . . 131.3(5) no
O42 Fe5 O501 C503 . . . -133.7(5) no
O51 Fe5 O501 C503 . . . -36.9(5) no
O52 Fe5 O501 C503 . . . 41.2(5) no
O402 Fe5 O501 C503 . . . 135.1(5) no
Fe2 O201 C203 C204 . . . -178.4(5) no
Fe2 O201 C203 O202 . . . 2.2(10) no
Fe3 O202 C203 O201 . . . -3.9(10) no
Fe3 O202 C203 C204 . . . 176.8(5) no
Fe4 O401 C403 O402 . . . .6(9) no
Fe4 O401 C403 C404 . . . -178.8(4) no
Fe5 O402 C403 C404 . . . 179.0(4) no
Fe5 O402 C403 O401 . . . -.3(9) no
O101 C103 C104 H104 . . . -14.36 no
O102 C103 C104 H104 . . . 166.13 no
O201 C203 C204 C211 . . . 45.3(10) no
O202 C203 C204 C205 . . . 94.1(8) no
O201 C203 C204 C205 . . . -85.3(8) no
O202 C203 C204 C211 . . . -135.2(7) no
H104 C104 C105 C106 . . . -34.09 no
H104 C104 C105 C110 . . . 143.00 no
C203 C204 C205 C206 . . . 8.5(12) no
C203 C204 C205 C210 . . . -164.0(7) no
C211 C204 C205 C206 . . . -119.8(11) no
C211 C204 C205 C210 . . . 67.7(11) no
C203 C204 C211 C212 . . . 87.0(12) no
C203 C204 C211 C216 . . . -87.4(9) no
C205 C204 C211 C212 . . . -144.3(10) no
C205 C204 C211 C216 . . . 41.3(12) no
H104 C104 C111 C116 . . . 141.45 no
H104 C104 C111 C112 . . . -40.43 no
C210 C205 C206 C207 . . . 4.1(18) no
C204 C205 C206 C207 . . . -168.9(12) no
C104 C105 C106 H106 . . . 2.61 no
C204 C205 C210 C209 . . . 176.3(8) no
C206 C205 C210 C209 . . . 3.3(14) no
C106 C105 C110 H110 . . . 175.19 no
C110 C105 C106 H106 . . . -174.72 no
C104 C105 C110 H110 . . . -1.88 no
C205 C206 C207 C208 . . . -11(2) no
C105 C106 C107 H107 . . . 175.59 no
H106 C106 C107 C108 . . . 175.58 no
H106 C106 C107 H107 . . . -4.51 no
C106 C107 C108 H108 . . . -176.97 no
H107 C107 C108 C109 . . . -176.86 no
H107 C107 C108 H108 . . . 3.12 no
C206 C207 C208 C209 . . . 12(2) no
C107 C108 C109 H109 . . . 177.56 no
H108 C108 C109 H109 . . . -2.42 no
H108 C108 C109 C110 . . . 177.35 no
C207 C208 C209 C210 . . . -6(2) no
C108 C109 C110 H110 . . . -176.43 no
C208 C209 C210 C205 . . . -2.8(17) no
H109 C109 C110 H110 . . . 3.34 no
H109 C109 C110 C105 . . . -176.55 no
C104 C111 C116 H116 . . . -3.72 no
C116 C111 C112 H112 . . . -178.44 no
C104 C111 C112 H112 . . . 3.37 no
C112 C111 C116 H116 . . . 178.19 no
C212 C211 C216 C215 . . . .3(14) no
C204 C211 C216 C215 . . . 174.8(8) no
C204 C211 C212 C213 . . . -174.7(11) no
C216 C211 C212 C213 . . . -.2(19) no
H112 C112 C113 C114 . . . -179.69 no
C111 C112 C113 H113 . . . -179.56 no
H112 C112 C113 H113 . . . .36 no
C211 C212 C213 C214 . . . 0(2) no
H113 C113 C114 C115 . . . 177.86 no
H113 C113 C114 H114 . . . -2.04 no
C112 C113 C114 H114 . . . 178.01 no
C212 C213 C214 C215 . . . 0(2) no
H114 C114 C115 H115 . . . 1.68 no
C113 C114 C115 H115 . . . -178.22 no
H114 C114 C115 C116 . . . -178.25 no
C213 C214 C215 C216 . . . .0(19) no
C214 C215 C216 C211 . . . -.2(15) no
H115 C115 C116 H116 . . . .18 no
C114 C115 C116 H116 . . . -179.89 no
H115 C115 C116 C111 . . . -179.92 no
O402 C403 C404 C405 . . . 76.4(7) no
O402 C403 C404 C411 . . . -47.2(9) no
O302 C303 C304 H304 . . . -5.42 no
O301 C303 C304 H304 . . . 175.32 no
O401 C403 C404 C405 . . . -104.2(7) no
O401 C403 C404 C411 . . . 132.3(8) no
C411 C404 C405 C406 . . . 85.9(10) no
C403 C404 C411 C416 . . . -130.2(13) no
C411 C404 C405 C410 . . . -88.6(9) no
C403 C404 C411 C412 . . . 76.8(11) no
C403 C404 C405 C410 . . . 146.7(7) no
C403 C404 C405 C406 . . . -38.8(10) no
H304 C304 C305 C306 . . . 11.57 no
H304 C304 C305 C310 . . . -171.70 no
H304 C304 C311 C312 . . . 177.12 no
H304 C304 C311 C316 . . . -18.55 no
C405 C404 C411 C412 . . . -47.7(11) no
C405 C404 C411 C416 . . . 105.3(14) no
C404 C405 C406 C407 . . . -174.7(8) no
C410 C405 C406 C407 . . . -.3(13) no
C404 C405 C410 C409 . . . 176.4(8) no
C406 C405 C410 C409 . . . 1.6(12) no
C310 C305 C306 H306 . . . -179.63 no
C304 C305 C310 H310 . . . -1.28 no
C304 C305 C306 H306 . . . -2.74 no
C306 C305 C310 H310 . . . 175.38 no
C405 C406 C407 C408 . . . -2.3(15) no
H306 C306 C307 H307 . . . 9.48 no
C305 C306 C307 H307 . . . -170.56 no
H306 C306 C307 C308 . . . -170.47 no
C406 C407 C408 C409 . . . 3.7(16) no
H307 C307 C308 H308 . . . -15.12 no
H307 C307 C308 C309 . . . 164.80 no
C306 C307 C308 H308 . . . 164.83 no
H308 C308 C309 H309 . . . 10.89 no
C307 C308 C309 H309 . . . -169.03 no
H308 C308 C309 C310 . . . -169.21 no
C407 C408 C409 C410 . . . -2.5(17) no
H309 C309 C310 C305 . . . 178.53 no
H309 C309 C310 H310 . . . -1.44 no
C308 C309 C310 H310 . . . 178.66 no
C408 C409 C410 C405 . . . -.2(14) no
C304 C311 C312 H312 . . . -2.28 no
C404 C411 C412 C413 . . . 176.0(12) no
C416 C411 C412 C413 . . . 19.0(18) no
C404 C411 C416 C415 . . . -173.5(15) no
C412 C411 C416 C415 . . . -17(2) no
C316 C311 C312 H312 . . . -168.16 no
C304 C311 C316 H316 . . . .87 no
C312 C311 C316 H316 . . . 166.83 no
C311 C312 C313 H313 . . . 177.05 no
H312 C312 C313 C314 . . . 177.18 no
H312 C312 C313 H313 . . . -2.96 no
C411 C412 C413 C414 . . . -12(2) no
H313 C313 C314 C315 . . . 173.69 no
H313 C313 C314 H314 . . . -6.39 no
C312 C313 C314 H314 . . . 173.48 no
C412 C413 C414 C415 . . . 1(3) no
H314 C314 C315 H315 . . . 5.79 no
C413 C414 C415 C416 . . . 0(3) no
C313 C314 C315 H315 . . . -174.28 no
H314 C314 C315 C316 . . . -174.38 no
C314 C315 C316 H316 . . . -174.99 no
H315 C315 C316 C311 . . . -175.02 no
H315 C315 C316 H316 . . . 4.85 no
C414 C415 C416 C411 . . . 10(3) no
O501 C503 C504 H504 . . . -163.62 no
O502 C503 C504 H504 . . . 17.04 no
H504 C504 C505 C506 . . . 45.24 no
H504 C504 C505 C510 . . . -133.39 no
H504 C504 C511 C512 . . . 25.62 no
H504 C504 C511 C516 . . . -158.02 no
C504 C505 C506 H506 . . . -1.73 no
C510 C505 C506 H506 . . . 177.00 no
C504 C505 C510 H510 . . . -.18 no
C506 C505 C510 H510 . . . -178.86 no
C505 C506 C507 H507 . . . -176.37 no
H506 C506 C507 C508 . . . -176.46 no
H506 C506 C507 H507 . . . 3.67 no
C506 C507 C508 H508 . . . 177.80 no
H507 C507 C508 C509 . . . 177.72 no
H507 C507 C508 H508 . . . -2.33 no
C507 C508 C509 H509 . . . -179.66 no
H508 C508 C509 C510 . . . -179.45 no
H508 C508 C509 H509 . . . .39 no
C508 C509 C510 H510 . . . -179.97 no
H509 C509 C510 C505 . . . -179.86 no
H509 C509 C510 H510 . . . .18 no
C504 C511 C512 H512 . . . -4.58 no
C516 C511 C512 H512 . . . 179.11 no
C504 C511 C516 H516 . . . 2.16 no
C512 C511 C516 H516 . . . 178.49 no
C511 C512 C513 H513 . . . -177.54 no
H512 C512 C513 C514 . . . -177.52 no
H512 C512 C513 H513 . . . 2.49 no
C512 C513 C514 H514 . . . 178.11 no
H513 C513 C514 C515 . . . 178.08 no
H513 C513 C514 H514 . . . -1.90 no
C513 C514 C515 H515 . . . 179.60 no
H514 C514 C515 C516 . . . 179.70 no
H514 C514 C515 H515 . . . -.42 no
C514 C515 C516 H516 . . . -177.92 no
H515 C515 C516 C511 . . . -177.93 no
H515 C515 C516 H516 . . . 2.20 no
