#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100637.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_4100637
loop_
_publ_author_name
'Andrea C. Sudik'
'Andrew R. Millward'
'Nathan W. Ockwig'
'Adrien P. Cote'
'Jaheon Kim'
'Omar M. Yaghi'
_publ_section_title
;
Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2)
Sorption Properties of Porous Metal-Organic Tetrahedral and
Heterocuboidal Polyhedra
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042802q
_journal_year                    2005
_chemical_formula_moiety         'C168 H132 Fe12 N12 O76 S12'
_chemical_formula_sum            'C168 H132 Fe12 N12 O76 S12'
_chemical_formula_weight         4589.78
_chemical_name_common            IRMOP-52
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.182(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.730(4)
_cell_length_b                   22.671(2)
_cell_length_c                   41.328(4)
_cell_measurement_temperature    258(2)
_cell_volume                     35418(6)
_diffrn_ambient_temperature      258(2)
_exptl_crystal_density_diffrn    0.861
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.31476(3) -0.10900(5) 0.07938(3) 0.0551(4) Uani 1 1 d . . .
Fe2 Fe 0.36410(3) -0.10902(5) 0.03856(3) 0.0564(4) Uani 1 1 d . . .
Fe3 Fe 0.30636(3) -0.00174(5) 0.02060(3) 0.0561(4) Uani 1 1 d . . .
Fe4 Fe 0.34684(3) 0.46330(5) 0.29204(3) 0.0559(4) Uani 1 1 d . . .
Fe5 Fe 0.35559(3) 0.36132(5) 0.35471(3) 0.0584(4) Uani 1 1 d . . .
Fe6 Fe 0.41860(3) 0.46041(6) 0.37639(3) 0.0654(4) Uani 1 1 d . . .
O1C O 0.32733(11) -0.07495(19) 0.04464(12) 0.0476(14) Uani 1 1 d . . .
O2C O 0.37284(12) 0.4295(2) 0.34113(12) 0.0524(15) Uani 1 1 d . . .
S1 S 0.33898(8) -0.22952(12) 0.05869(9) 0.0679(8) Uani 1 1 d . . .
S2 S 0.31269(8) -0.06288(14) -0.04584(8) 0.0782(8) Uani 1 1 d . . .
S3 S 0.23853(7) -0.06040(13) 0.01786(8) 0.0721(8) Uani 1 1 d . . .
S4 S 0.38441(9) 0.58319(15) 0.33526(10) 0.0990(10) Uani 1 1 d . . .
S5 S 0.39708(9) 0.41689(17) 0.43620(9) 0.0917(10) Uani 1 1 d . . .
S6 S 0.28060(8) 0.42323(14) 0.30042(9) 0.0777(8) Uani 1 1 d . . .
O1 O 0.31281(13) -0.1928(2) 0.06375(14) 0.0585(16) Uani 1 1 d . . .
O2 O 0.35004(14) -0.1927(2) 0.03564(15) 0.0667(17) Uani 1 1 d . . .
O3 O 0.36973(16) -0.2463(2) 0.09466(17) 0.092(2) Uani 1 1 d . . .
O4 O 0.31915(15) -0.2792(2) 0.03505(17) 0.085(2) Uani 1 1 d . . .
O5 O 0.33611(14) -0.1070(2) -0.01699(15) 0.0665(17) Uani 1 1 d . . .
O6 O 0.30222(17) -0.0187(2) -0.02754(15) 0.100(2) Uani 1 1 d . . .
O7 O 0.3289(2) -0.0385(4) -0.0647(3) 0.211(5) Uani 1 1 d . . .
O8 O 0.28023(19) -0.0918(3) -0.07327(17) 0.144(3) Uani 1 1 d . . .
O9 O 0.25704(14) -0.0283(2) 0.00107(15) 0.0741(18) Uani 1 1 d . . .
O10 O 0.26342(13) -0.1043(2) 0.04502(15) 0.0669(17) Uani 1 1 d . . .
O11 O 0.22835(16) -0.0194(3) 0.03668(19) 0.108(2) Uani 1 1 d . . .
O12 O 0.20809(15) -0.0902(3) -0.01290(17) 0.109(2) Uani 1 1 d . . .
O13 O 0.35364(15) 0.5462(2) 0.30683(15) 0.0793(19) Uani 1 1 d . . .
O14 O 0.40568(15) 0.5455(3) 0.36934(16) 0.0854(19) Uani 1 1 d . . .
O15 O 0.4074(2) 0.6016(3) 0.3197(2) 0.154(3) Uani 1 1 d . . .
O16 O 0.3705(2) 0.6331(3) 0.34526(19) 0.176(4) Uani 1 1 d . . .
O17 O 0.41304(15) 0.4602(3) 0.42141(15) 0.0819(19) Uani 1 1 d . . .
O18 O 0.36552(14) 0.3883(2) 0.40368(14) 0.0719(18) Uani 1 1 d . . .
O19 O 0.42202(19) 0.3704(3) 0.45814(18) 0.131(3) Uani 1 1 d . . .
O20 O 0.38406(17) 0.4485(3) 0.45702(17) 0.133(3) Uani 1 1 d . . .
O21 O 0.30727(14) 0.3920(2) 0.33579(15) 0.0709(17) Uani 1 1 d . . .
O22 O 0.30109(14) 0.4667(2) 0.29060(15) 0.0731(17) Uani 1 1 d . . .
O23 O 0.26280(16) 0.3801(3) 0.27057(19) 0.107(2) Uani 1 1 d . . .
O24 O 0.25790(16) 0.4598(3) 0.30852(18) 0.125(3) Uani 1 1 d . . .
O25 O 0.30796(18) 0.0374(3) 0.06408(18) 0.085(2) Uani 1 1 d . . .
O26 O 0.31433(16) -0.0339(3) 0.10564(16) 0.079(2) Uani 1 1 d . . .
O27 O 0.34106(15) 0.3180(2) 0.30661(16) 0.0674(19) Uani 1 1 d . . .
O28 O 0.33494(15) 0.3858(3) 0.26482(14) 0.0656(18) Uani 1 1 d . . .
O29 O 0.36646(15) -0.1174(2) 0.12039(13) 0.0644(17) Uani 1 1 d . . .
O30 O 0.3994(2) -0.1157(4) 0.09246(19) 0.091(3) Uani 1 1 d . . .
O31 O 0.38975(19) -0.0351(3) 0.0426(2) 0.086(3) Uani 1 1 d . . .
O32 O 0.35400(16) 0.0375(2) 0.03742(16) 0.078(2) Uani 1 1 d . . .
O33 O 0.38739(16) 0.4669(3) 0.28247(16) 0.0714(19) Uani 1 1 d . . .
O34 O 0.43467(15) 0.4642(3) 0.33895(16) 0.071(2) Uani 1 1 d . . .
O35 O 0.44213(14) 0.3803(3) 0.38965(16) 0.0696(19) Uani 1 1 d . . .
O36 O 0.40008(16) 0.3136(3) 0.37652(18) 0.077(2) Uani 1 1 d . . .
C1 C 0.3153(4) 0.0525(4) 0.1529(4) 0.156(6) Uani 1 1 d . . .
H1A H 0.3178 0.0130 0.1597 0.187 Uiso 1 1 calc R . .
C2 C 0.3103(3) 0.0686(5) 0.1198(3) 0.083(4) Uani 1 1 d . . .
C3 C 0.3031(4) 0.1229(6) 0.1093(4) 0.207(9) Uani 1 1 d . . .
H3A H 0.2941 0.1329 0.0843 0.249 Uiso 1 1 calc R . .
C4 C 0.2982(7) 0.2272(8) 0.1221(5) 0.433(19) Uani 1 1 d . . .
H4A H 0.3098 0.2376 0.1082 0.520 Uiso 1 1 calc R . .
H4B H 0.2730 0.2265 0.1043 0.520 Uiso 1 1 calc R . .
C5 C 0.3042(5) 0.2704(5) 0.1462(4) 0.275(11) Uani 1 1 d . . .
H5A H 0.2829 0.2941 0.1357 0.330 Uiso 1 1 calc R . .
H5B H 0.3225 0.2952 0.1466 0.330 Uiso 1 1 calc R . .
C6 C 0.3190(3) 0.3021(5) 0.2111(3) 0.155(6) Uani 1 1 d . . .
H6A H 0.3158 0.3415 0.2039 0.186 Uiso 1 1 calc R . .
C7 C 0.3278(3) 0.2858(4) 0.2466(3) 0.078(3) Uani 1 1 d . . .
C8 C 0.3302(4) 0.2279(5) 0.2593(3) 0.176(7) Uani 1 1 d . . .
H8A H 0.3323 0.2178 0.2822 0.211 Uiso 1 1 calc R . .
C9 C 0.3337(7) 0.1236(7) 0.2456(4) 0.394(17) Uani 1 1 d . . .
H9A H 0.3583 0.1129 0.2559 0.473 Uiso 1 1 calc R . .
H9B H 0.3276 0.1173 0.2649 0.473 Uiso 1 1 calc R . .
C10 C 0.3117(8) 0.0847(7) 0.2137(6) 0.54(3) Uani 1 1 d . . .
H10A H 0.2871 0.0902 0.2063 0.647 Uiso 1 1 calc R . .
H10B H 0.3179 0.0440 0.2214 0.647 Uiso 1 1 calc R . .
C11 C 0.3168(4) 0.0979(6) 0.1779(3) 0.188(7) Uani 1 1 d . . .
C12 C 0.3133(3) 0.1545(5) 0.1691(4) 0.103(4) Uani 1 1 d . . .
C13 C 0.3088(5) 0.1672(6) 0.1358(4) 0.243(10) Uani 1 1 d . . .
C14 C 0.3150(3) 0.2586(6) 0.1865(3) 0.140(5) Uani 1 1 d . . .
C15 C 0.3186(3) 0.2009(6) 0.1964(4) 0.119(5) Uani 1 1 d . . .
C16 C 0.3290(4) 0.1895(6) 0.2350(5) 0.188(7) Uani 1 1 d . . .
C17 C 0.3094(3) 0.0204(5) 0.0941(3) 0.092(4) Uani 1 1 d . . .
C18 C 0.3345(3) 0.3315(5) 0.2744(3) 0.067(3) Uani 1 1 d . . .
C19 C 0.3974(3) -0.1214(4) 0.1190(4) 0.088(5) Uani 1 1 d . . .
C20 C 0.4260(3) -0.1290(4) 0.1602(3) 0.078(3) Uani 1 1 d . . .
C21 C 0.4221(3) -0.1314(5) 0.1904(3) 0.128(5) Uani 1 1 d . . .
H21A H 0.3996 -0.1309 0.1875 0.154 Uiso 1 1 calc R . .
C22 C 0.4507(4) -0.1345(5) 0.2248(3) 0.118(4) Uani 1 1 d . . .
C23 C 0.4834(3) -0.1374(4) 0.2291(3) 0.085(3) Uani 1 1 d . . .
C24 C 0.4875(3) -0.1377(5) 0.1988(4) 0.110(4) Uani 1 1 d . . .
C25 C 0.4581(3) -0.1334(5) 0.1636(3) 0.108(4) Uani 1 1 d . . .
H25A H 0.4604 -0.1337 0.1424 0.129 Uiso 1 1 calc R . .
C26 C 0.4480(3) -0.1281(9) 0.2611(4) 0.296(12) Uani 1 1 d . . .
H26A H 0.4383 -0.0892 0.2601 0.356 Uiso 1 1 calc R . .
H26B H 0.4303 -0.1562 0.2588 0.356 Uiso 1 1 calc R . .
C27 C 0.4745(3) -0.1341(10) 0.2942(3) 0.353(15) Uani 1 1 d . . .
H27A H 0.4704 -0.1697 0.3046 0.423 Uiso 1 1 calc R . .
H27B H 0.4738 -0.1014 0.3090 0.423 Uiso 1 1 calc R . .
C28 C 0.3837(3) 0.0134(6) 0.0417(3) 0.076(4) Uani 1 1 d . . .
C29 C 0.4096(3) 0.0624(5) 0.0498(3) 0.078(3) Uani 1 1 d . . .
C30 C 0.4006(3) 0.1252(6) 0.0470(3) 0.115(4) Uani 1 1 d . . .
H30A H 0.3777 0.1382 0.0393 0.138 Uiso 1 1 calc R . .
C31 C 0.4285(5) 0.1640(5) 0.0567(4) 0.138(5) Uani 1 1 d . . .
C32 C 0.4629(3) 0.1442(8) 0.0670(3) 0.110(5) Uani 1 1 d . . .
C33 C 0.4702(4) 0.0871(6) 0.0694(4) 0.109(5) Uani 1 1 d . . .
C34 C 0.4429(3) 0.0470(5) 0.0612(3) 0.117(5) Uani 1 1 d . . .
H34A H 0.4484 0.0070 0.0639 0.140 Uiso 1 1 calc R . .
C35 C 0.5071(3) 0.0746(6) 0.0813(5) 0.213(9) Uani 1 1 d . . .
H35A H 0.5186 0.0631 0.1074 0.256 Uiso 1 1 calc R . .
H35B H 0.5073 0.0401 0.0675 0.256 Uiso 1 1 calc R . .
C36 C 0.4145(3) 0.2257(8) 0.0528(6) 0.292(12) Uani 1 1 d . . .
H36A H 0.4001 0.2357 0.0265 0.350 Uiso 1 1 calc R . .
H36B H 0.3999 0.2284 0.0643 0.350 Uiso 1 1 calc R . .
C37 C 0.4425(5) 0.2642(5) 0.0700(7) 0.361(15) Uani 1 1 d . . .
H37A H 0.4447 0.2746 0.0938 0.433 Uiso 1 1 calc R . .
H37B H 0.4355 0.2998 0.0550 0.433 Uiso 1 1 calc R . .
C38 C 0.4205(3) 0.4696(4) 0.3050(3) 0.065(3) Uani 1 1 d . . .
C39 C 0.4421(3) 0.4741(4) 0.2855(4) 0.091(4) Uani 1 1 d . . .
C40 C 0.4777(4) 0.4781(5) 0.3079(3) 0.147(5) Uani 1 1 d . . .
H40A H 0.4877 0.4789 0.3338 0.176 Uiso 1 1 calc R . .
C41 C 0.5006(4) 0.4811(7) 0.2915(6) 0.178(7) Uani 1 1 d . . .
C42 C 0.4886(3) 0.4757(5) 0.2558(3) 0.094(5) Uani 1 1 d . . .
C43 C 0.4528(4) 0.4739(6) 0.2341(4) 0.139(6) Uani 1 1 d . . .
C44 C 0.4294(3) 0.4740(6) 0.2472(3) 0.141(6) Uani 1 1 d . . .
H44A H 0.4052 0.4739 0.2304 0.169 Uiso 1 1 calc R . .
C45 C 0.4407(3) 0.4540(11) 0.1947(4) 0.366(17) Uani 1 1 d . . .
H45A H 0.4423 0.4115 0.1937 0.439 Uiso 1 1 calc R . .
H45B H 0.4163 0.4656 0.1781 0.439 Uiso 1 1 calc R . .
C46 C 0.4626(4) 0.4808(13) 0.1836(4) 0.46(2) Uani 1 1 d . . .
H46A H 0.4550 0.5215 0.1774 0.557 Uiso 1 1 calc R . .
H46B H 0.4584 0.4618 0.1607 0.557 Uiso 1 1 calc R . .
C47 C 0.4308(3) 0.3265(5) 0.3881(3) 0.076(4) Uani 1 1 d . . .
C48 C 0.4586(3) 0.2783(6) 0.4013(3) 0.074(3) Uani 1 1 d . . .
C49 C 0.4519(3) 0.2224(6) 0.4046(3) 0.092(4) Uani 1 1 d . . .
H49A H 0.4297 0.2125 0.4008 0.110 Uiso 1 1 calc R . .
C50 C 0.4767(3) 0.1784(8) 0.4135(4) 0.126(6) Uani 1 1 d . . .
C51 C 0.5071(4) 0.1932(5) 0.4210(3) 0.108(5) Uani 1 1 d . . .
C52 C 0.5176(3) 0.2483(8) 0.4214(4) 0.155(6) Uani 1 1 d . . .
C53 C 0.4925(3) 0.2970(5) 0.4102(4) 0.157(6) Uani 1 1 d . . .
H53A H 0.4984 0.3361 0.4092 0.189 Uiso 1 1 calc R . .
C54 C 0.4720(4) 0.1149(5) 0.4216(5) 0.208(8) Uani 1 1 d . . .
H54A H 0.4758 0.1130 0.4468 0.250 Uiso 1 1 calc R . .
H54B H 0.4476 0.1037 0.4046 0.250 Uiso 1 1 calc R . .
N1 N 0.3020(2) -0.1444(4) 0.11992(16) 0.070(3) Uani 1 1 d G . .
C55 C 0.32230(16) -0.1916(4) 0.1415(3) 0.137(6) Uani 1 1 d G . .
H55A H 0.3404 -0.2064 0.1382 0.165 Uiso 1 1 calc R . .
C56 C 0.3156(2) -0.2167(3) 0.1680(2) 0.154(6) Uani 1 1 d G . .
H56A H 0.3292 -0.2482 0.1824 0.184 Uiso 1 1 calc R . .
C57 C 0.2886(3) -0.1946(4) 0.17295(19) 0.147(6) Uani 1 1 d G . .
H57A H 0.2841 -0.2113 0.1907 0.176 Uiso 1 1 calc R . .
C58 C 0.26827(19) -0.1474(5) 0.1514(3) 0.161(6) Uani 1 1 d G . .
H58A H 0.2502 -0.1326 0.1547 0.193 Uiso 1 1 calc R . .
C59 C 0.2750(2) -0.1223(3) 0.1249(2) 0.103(4) Uani 1 1 d G . .
H59A H 0.2614 -0.0907 0.1104 0.123 Uiso 1 1 calc R . .
N2 N 0.40511(17) -0.1436(4) 0.0299(2) 0.103(3) Uani 1 1 d GD . .
C60 C 0.4102(2) -0.1176(3) 0.0025(3) 0.265(6) Uani 1 1 d GD . .
H60A H 0.3984 -0.0828 -0.0089 0.318 Uiso 1 1 calc R . .
C61 C 0.4328(3) -0.1436(5) -0.0078(3) 0.265(6) Uani 1 1 d GD . .
H61A H 0.4362 -0.1262 -0.0261 0.318 Uiso 1 1 calc R . .
C62 C 0.4503(3) -0.1956(5) 0.0093(4) 0.385(11) Uani 1 1 d GD . .
H62A H 0.4654 -0.2130 0.0023 0.462 Uiso 1 1 calc R . .
C63 C 0.4453(3) -0.2217(4) 0.0367(4) 0.385(11) Uani 1 1 d GD . .
H63A H 0.4570 -0.2565 0.0481 0.462 Uiso 1 1 calc R . .
C64 C 0.4226(3) -0.1957(4) 0.0470(3) 0.287(11) Uani 1 1 d GD . .
H64A H 0.4193 -0.2131 0.0653 0.344 Uiso 1 1 calc R . .
N3 N 0.2831(2) 0.0826(2) -0.00499(18) 0.086(3) Uani 1 1 d GD . .
C65 C 0.2561(2) 0.1074(4) -0.00110(19) 0.134(5) Uani 1 1 d GD . .
H65A H 0.2471 0.0873 0.0120 0.161 Uiso 1 1 calc R . .
C66 C 0.2424(2) 0.1622(4) -0.0167(3) 0.219(9) Uani 1 1 d GD . .
H66A H 0.2243 0.1789 -0.0141 0.262 Uiso 1 1 calc R . .
C67 C 0.2558(3) 0.1922(3) -0.0363(2) 0.245(11) Uani 1 1 d GD . .
H67A H 0.2467 0.2289 -0.0468 0.294 Uiso 1 1 calc R . .
C68 C 0.2828(3) 0.1674(4) -0.0402(2) 0.213(8) Uani 1 1 d GD . .
H68A H 0.2918 0.1875 -0.0533 0.256 Uiso 1 1 calc R . .
C69 C 0.29650(19) 0.1126(5) -0.0245(2) 0.167(7) Uani 1 1 d GD . .
H69A H 0.3146 0.0959 -0.0271 0.201 Uiso 1 1 calc R . .
N4 N 0.3161(2) 0.5028(3) 0.23430(14) 0.069(2) Uani 1 1 d G . .
C70 C 0.2821(2) 0.4825(3) 0.2099(3) 0.118(4) Uani 1 1 d G . .
H70A H 0.2730 0.4510 0.2169 0.142 Uiso 1 1 calc R . .
C71 C 0.26174(15) 0.5092(5) 0.1753(2) 0.149(5) Uani 1 1 d G . .
H71A H 0.2390 0.4956 0.1590 0.179 Uiso 1 1 calc R . .
C72 C 0.2754(3) 0.5562(4) 0.16492(16) 0.172(7) Uani 1 1 d G . .
H72A H 0.2618 0.5741 0.1417 0.207 Uiso 1 1 calc R . .
C73 C 0.3094(3) 0.5765(3) 0.1893(3) 0.148(6) Uani 1 1 d G . .
H73A H 0.3185 0.6080 0.1824 0.178 Uiso 1 1 calc R . .
C74 C 0.32977(16) 0.5498(4) 0.2240(2) 0.131(5) Uani 1 1 d G . .
H74A H 0.3525 0.5634 0.2402 0.157 Uiso 1 1 calc R . .
N5 N 0.3358(3) 0.2820(2) 0.3691(3) 0.075(3) Uani 1 1 d G . .
C75 C 0.35590(17) 0.2568(4) 0.4043(2) 0.130(5) Uani 1 1 d G . .
H75A H 0.3779 0.2725 0.4212 0.156 Uiso 1 1 calc R . .
C76 C 0.3431(3) 0.2082(4) 0.4143(2) 0.181(8) Uani 1 1 d G . .
H76A H 0.3565 0.1913 0.4379 0.217 Uiso 1 1 calc R . .
C77 C 0.3102(3) 0.1848(3) 0.3891(4) 0.183(8) Uani 1 1 d G . .
H77A H 0.3016 0.1523 0.3958 0.220 Uiso 1 1 calc R . .
C78 C 0.29005(19) 0.2100(4) 0.3539(3) 0.198(8) Uani 1 1 d G . .
H78A H 0.2680 0.1944 0.3370 0.238 Uiso 1 1 calc R . .
C79 C 0.3029(2) 0.2586(4) 0.34389(18) 0.128(5) Uani 1 1 d G . .
H79A H 0.2894 0.2755 0.3203 0.154 Uiso 1 1 calc R . .
N6 N 0.47131(13) 0.4951(4) 0.4137(2) 0.084(3) Uani 1 1 d G . .
C80 C 0.4854(3) 0.5403(4) 0.40253(18) 0.148(5) Uani 1 1 d G . .
H80A H 0.4720 0.5572 0.3790 0.177 Uiso 1 1 calc R . .
C81 C 0.5196(3) 0.5602(3) 0.4266(3) 0.223(9) Uani 1 1 d G . .
H81A H 0.5291 0.5905 0.4191 0.268 Uiso 1 1 calc R . .
C82 C 0.53966(15) 0.5350(5) 0.4618(3) 0.202(8) Uani 1 1 d G . .
H82A H 0.5625 0.5484 0.4779 0.242 Uiso 1 1 calc R . .
C83 C 0.5255(2) 0.4899(4) 0.47299(16) 0.157(6) Uani 1 1 d G . .
H83A H 0.5390 0.4730 0.4966 0.188 Uiso 1 1 calc R . .
C84 C 0.4914(3) 0.4699(3) 0.4490(3) 0.124(4) Uani 1 1 d G . .
H84A H 0.4819 0.4397 0.4565 0.149 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1C 1.937(5) . ?
Fe1 O10 1.965(5) . ?
Fe1 O1 1.995(5) . ?
Fe1 O26 2.025(6) . ?
Fe1 O29 2.041(5) . ?
Fe1 N1 2.169(5) . ?
Fe2 O1C 1.911(4) . ?
Fe2 O31 1.976(6) . ?
Fe2 O2 1.979(5) . ?
Fe2 O5 1.986(5) . ?
Fe2 O30 1.978(7) . ?
Fe2 N2 2.145(5) . ?
Fe3 O1C 1.915(4) . ?
Fe3 O6 1.943(6) . ?
Fe3 O9 1.979(5) . ?
Fe3 O25 1.974(6) . ?
Fe3 O32 2.039(6) . ?
Fe3 N3 2.173(5) . ?
Fe4 O2C 1.918(5) . ?
Fe4 O13 1.953(5) . ?
Fe4 O22 1.973(5) . ?
Fe4 O33 2.003(5) . ?
Fe4 O28 2.009(6) . ?
Fe4 N4 2.253(5) . ?
Fe5 O2C 1.922(5) . ?
Fe5 O18 1.943(5) . ?
Fe5 O21 1.975(5) . ?
Fe5 O36 2.001(6) . ?
Fe5 O27 2.012(6) . ?
Fe5 N5 2.203(5) . ?
Fe6 O2C 1.920(5) . ?
Fe6 O14 1.989(6) . ?
Fe6 O34 1.997(6) . ?
Fe6 O17 1.994(6) . ?
Fe6 O35 2.024(6) . ?
Fe6 N6 2.177(5) . ?
S1 O4 1.457(5) . ?
S1 O3 1.468(5) . ?
S1 O1 1.512(5) . ?
S1 O2 1.517(5) . ?
S2 O7 1.403(7) . ?
S2 O8 1.453(6) . ?
S2 O6 1.461(5) . ?
S2 O5 1.498(5) . ?
S3 O11 1.420(6) . ?
S3 O12 1.464(6) . ?
S3 O10 1.486(5) . ?
S3 O9 1.494(5) . ?
S4 O16 1.442(7) . ?
S4 O15 1.500(7) . ?
S4 O14 1.504(6) . ?
S4 O13 1.518(5) . ?
S5 O20 1.439(6) . ?
S5 O19 1.459(7) . ?
S5 O17 1.501(6) . ?
S5 O18 1.505(5) . ?
S6 O23 1.456(6) . ?
S6 O24 1.455(6) . ?
S6 O21 1.511(5) . ?
S6 O22 1.517(5) . ?
O25 C17 1.268(11) . ?
O26 C17 1.299(11) . ?
O27 C18 1.249(9) . ?
O28 C18 1.295(9) . ?
O29 C19 1.385(12) . ?
O30 C19 1.152(14) . ?
O31 C28 1.127(12) . ?
O32 C28 1.336(11) . ?
O33 C38 1.269(10) . ?
O34 C38 1.221(10) . ?
O35 C47 1.305(10) . ?
O36 C47 1.213(11) . ?
C1 C2 1.322(11) . ?
C1 C11 1.436(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.290(11) . ?
C2 C17 1.511(13) . ?
C3 C13 1.410(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.328(15) . ?
C4 C13 1.456(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C14 1.508(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.370(11) . ?
C6 C14 1.362(12) . ?
C6 H6A 0.9300 . ?
C7 C8 1.397(12) . ?
C7 C18 1.464(11) . ?
C8 C16 1.311(14) . ?
C8 H8A 0.9300 . ?
C9 C10 1.47(3) . ?
C9 C16 1.543(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.633(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.322(12) . ?
C12 C13 1.321(13) . ?
C12 C15 1.474(12) . ?
C14 C15 1.357(12) . ?
C15 C16 1.442(14) . ?
C19 C20 1.534(14) . ?
C20 C21 1.342(11) . ?
C20 C25 1.339(11) . ?
C21 C22 1.341(12) . ?
C21 H21A 0.9300 . ?
C22 C23 1.351(12) . ?
C22 C26 1.573(14) . ?
C23 C24 1.350(12) . ?
C23 C23 1.606(18) 2_655 ?
C24 C25 1.378(11) . ?
C24 C27 1.539(14) 2_655 ?
C25 H25A 0.9300 . ?
C26 C27 1.280(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C24 1.539(14) 2_655 ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.501(12) . ?
C29 C34 1.333(11) . ?
C29 C30 1.467(12) . ?
C30 C31 1.392(13) . ?
C30 H30A 0.9300 . ?
C31 C32 1.414(15) . ?
C31 C36 1.502(16) . ?
C32 C33 1.325(13) . ?
C32 C51 1.597(15) 2_655 ?
C33 C34 1.397(13) . ?
C33 C35 1.461(14) . ?
C34 H34A 0.9300 . ?
C35 C54 1.339(13) 2_655 ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.376(16) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C52 1.635(16) 2_655 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.524(13) . ?
C39 C40 1.358(12) . ?
C39 C44 1.391(12) . ?
C40 C41 1.469(13) . ?
C40 H40A 0.9300 . ?
C41 C42 1.296(17) . ?
C41 C46 1.407(17) 2_655 ?
C42 C42 1.308(19) 2_655 ?
C42 C43 1.358(15) . ?
C43 C44 1.378(12) . ?
C43 C45 1.506(15) . ?
C44 H44A 0.9300 . ?
C45 C46 1.39(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C41 1.407(17) 2_655 ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.517(13) . ?
C48 C49 1.322(11) . ?
C48 C53 1.402(12) . ?
C49 C50 1.380(13) . ?
C49 H49A 0.9300 . ?
C50 C51 1.252(14) . ?
C50 C54 1.515(15) . ?
C51 C52 1.326(14) . ?
C51 C32 1.597(15) 2_655 ?
C52 C53 1.457(14) . ?
C52 C37 1.636(16) 2_655 ?
C53 H53A 0.9300 . ?
C54 C35 1.338(13) 2_655 ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
N1 C55 1.3900 . ?
N1 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55A 0.9300 . ?
C56 C57 1.3900 . ?
C56 H56A 0.9300 . ?
C57 C58 1.3900 . ?
C57 H57A 0.9300 . ?
C58 C59 1.3900 . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
N2 C60 1.3900 . ?
N2 C64 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60A 0.9300 . ?
C61 C62 1.3900 . ?
C61 H61A 0.9300 . ?
C62 C63 1.3900 . ?
C62 H62A 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
N3 C65 1.3900 . ?
N3 C69 1.3900 . ?
C65 C66 1.3900 . ?
C65 H65A 0.9300 . ?
C66 C67 1.3900 . ?
C66 H66A 0.9300 . ?
C67 C68 1.3900 . ?
C67 H67A 0.9300 . ?
C68 C69 1.3900 . ?
C68 H68A 0.9300 . ?
C69 H69A 0.9300 . ?
N4 C70 1.3900 . ?
N4 C74 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70A 0.9300 . ?
C71 C72 1.3900 . ?
C71 H71A 0.9300 . ?
C72 C73 1.3900 . ?
C72 H72A 0.9300 . ?
C73 C74 1.3900 . ?
C73 H73A 0.9300 . ?
C74 H74A 0.9300 . ?
N5 C75 1.3900 . ?
N5 C79 1.3900 . ?
C75 C76 1.3900 . ?
C75 H75A 0.9300 . ?
C76 C77 1.3900 . ?
C76 H76A 0.9300 . ?
C77 C78 1.3900 . ?
C77 H77A 0.9300 . ?
C78 C79 1.3900 . ?
C78 H78A 0.9300 . ?
C79 H79A 0.9300 . ?
N6 C80 1.3900 . ?
N6 C84 1.3900 . ?
C80 C81 1.3900 . ?
C80 H80A 0.9300 . ?
C81 C82 1.3900 . ?
C81 H81A 0.9300 . ?
C82 C83 1.3900 . ?
C82 H82A 0.9300 . ?
C83 C84 1.3900 . ?
C83 H83A 0.9300 . ?
C84 H84A 0.9300 . ?
