#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100636.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_4100636
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, 10(C5 N), 4(C2 N), 4(O2) 10(O)'
_chemical_formula_sum            'C226 H132 Fe12 N26 O94 S12'
_chemical_formula_weight         5770.50
_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    1.082
_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               4100636
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 0.31483(6) -0.10914(10) 0.07947(6) 0.0522(7) Uani 1 1 d . . .
Fe2 Fe 0.36398(6) -0.10901(11) 0.03855(7) 0.0563(7) Uani 1 1 d . . .
Fe3 Fe 0.30632(6) -0.00197(10) 0.02064(6) 0.0547(7) Uani 1 1 d . . .
Fe4 Fe 0.34677(6) 0.46332(10) 0.29200(7) 0.0534(7) Uani 1 1 d . . .
Fe5 Fe 0.35547(6) 0.36131(10) 0.35465(6) 0.0552(7) Uani 1 1 d . . .
Fe6 Fe 0.41851(7) 0.46060(11) 0.37636(7) 0.0631(8) Uani 1 1 d . . .
O1C O 0.3273(2) -0.0741(4) 0.0449(3) 0.047(3) Uani 1 1 d . . .
O2C O 0.3733(3) 0.4293(4) 0.3414(3) 0.054(3) Uani 1 1 d . . .
S1 S 0.33886(14) -0.2299(2) 0.05888(15) 0.0644(13) Uani 1 1 d . . .
S2 S 0.31247(15) -0.0627(3) -0.04565(15) 0.0757(15) Uani 1 1 d . . .
S3 S 0.23856(13) -0.0601(2) 0.01822(15) 0.0717(15) Uani 1 1 d . . .
S4 S 0.38475(18) 0.5829(3) 0.33547(19) 0.097(2) Uani 1 1 d . . .
S5 S 0.39721(17) 0.4172(3) 0.43640(16) 0.0931(19) Uani 1 1 d . . .
S6 S 0.28051(15) 0.4230(3) 0.30033(17) 0.0780(16) Uani 1 1 d . . .
O1 O 0.3130(3) -0.1928(5) 0.0645(3) 0.062(3) Uani 1 1 d . . .
O2 O 0.3503(3) -0.1931(5) 0.0367(3) 0.067(3) Uani 1 1 d . . .
O3 O 0.3691(3) -0.2459(5) 0.0943(3) 0.086(4) Uani 1 1 d . . .
O4 O 0.3205(3) -0.2798(5) 0.0367(4) 0.082(4) Uani 1 1 d . . .
O5 O 0.3356(3) -0.1066(5) -0.0170(3) 0.068(3) Uani 1 1 d . . .
O6 O 0.3013(4) -0.0182(5) -0.0281(3) 0.093(5) Uani 1 1 d . . .
O7 O 0.3296(6) -0.0372(9) -0.0632(7) 0.205(11) Uani 1 1 d . . .
O8 O 0.2810(4) -0.0911(7) -0.0732(4) 0.149(7) Uani 1 1 d . . .
O9 O 0.2577(3) -0.0284(5) 0.0020(3) 0.079(4) Uani 1 1 d . . .
O10 O 0.2636(3) -0.1046(5) 0.0453(3) 0.066(3) Uani 1 1 d . . .
O11 O 0.2286(4) -0.0178(6) 0.0383(4) 0.115(5) Uani 1 1 d . . .
O12 O 0.2081(3) -0.0901(6) -0.0124(4) 0.110(5) Uani 1 1 d . . .
O13 O 0.3548(3) 0.5457(5) 0.3076(3) 0.073(4) Uani 1 1 d . . .
O14 O 0.4056(3) 0.5445(5) 0.3692(3) 0.082(4) Uani 1 1 d . . .
O15 O 0.4079(5) 0.6003(7) 0.3196(5) 0.140(6) Uani 1 1 d . . .
O16 O 0.3718(5) 0.6323(7) 0.3461(4) 0.157(8) Uani 1 1 d . . .
O17 O 0.4131(3) 0.4593(6) 0.4213(3) 0.082(4) Uani 1 1 d . . .
O18 O 0.3658(3) 0.3887(5) 0.4037(3) 0.074(4) Uani 1 1 d . . .
O19 O 0.4227(4) 0.3706(8) 0.4581(4) 0.138(6) Uani 1 1 d . . .
O20 O 0.3849(4) 0.4487(8) 0.4578(4) 0.133(6) Uani 1 1 d . . .
O21 O 0.3072(3) 0.3921(5) 0.3356(3) 0.068(3) Uani 1 1 d . . .
O22 O 0.3013(3) 0.4666(5) 0.2904(3) 0.069(3) Uani 1 1 d . . .
O23 O 0.2622(4) 0.3810(6) 0.2700(4) 0.107(5) Uani 1 1 d . . .
O24 O 0.2571(4) 0.4569(7) 0.3080(4) 0.117(5) Uani 1 1 d . . .
O25 O 0.3080(4) 0.0364(5) 0.0648(4) 0.077(4) Uani 1 1 d . . .
O26 O 0.3143(3) -0.0328(5) 0.1050(3) 0.072(4) Uani 1 1 d . . .
O27 O 0.3409(3) 0.3175(5) 0.3066(3) 0.068(4) Uani 1 1 d . . .
O28 O 0.3346(3) 0.3861(5) 0.2640(3) 0.061(3) Uani 1 1 d . . .
O29 O 0.3651(3) -0.1183(5) 0.1203(3) 0.067(3) Uani 1 1 d . . .
O30 O 0.3997(3) -0.1177(6) 0.0941(4) 0.076(4) Uani 1 1 d . . .
O31 O 0.3897(3) -0.0320(6) 0.0419(3) 0.072(4) Uani 1 1 d . . .
O32 O 0.3526(4) 0.0397(5) 0.0367(4) 0.083(4) Uani 1 1 d . . .
O33 O 0.3881(3) 0.4673(5) 0.2824(3) 0.069(3) Uani 1 1 d . . .
O34 O 0.4352(3) 0.4653(5) 0.3386(3) 0.070(4) Uani 1 1 d . . .
O35 O 0.4421(3) 0.3797(6) 0.3901(3) 0.073(4) Uani 1 1 d . . .
O36 O 0.3982(4) 0.3127(8) 0.3752(5) 0.096(6) Uani 1 1 d . . .
C1 C 0.3168(9) 0.0521(9) 0.1545(8) 0.164(14) Uani 1 1 d . . .
H1A H 0.3194 0.0126 0.1614 0.197 Uiso 1 1 calc R . .
C2 C 0.3104(5) 0.0651(9) 0.1204(6) 0.073(6) Uani 1 1 d . . .
C3 C 0.3021(9) 0.1198(12) 0.1106(6) 0.162(14) Uani 1 1 d . . .
H3A H 0.2904 0.1278 0.0851 0.194 Uiso 1 1 calc R . .
C4 C 0.308(2) 0.2281(13) 0.1270(11) 0.53(7) Uani 1 1 d . . .
H4A H 0.3307 0.2370 0.1289 0.641 Uiso 1 1 calc R . .
H4B H 0.2904 0.2330 0.1008 0.641 Uiso 1 1 calc R . .
C5 C 0.3025(12) 0.2700(10) 0.1452(8) 0.27(3) Uani 1 1 d . . .
H5A H 0.2774 0.2786 0.1321 0.328 Uiso 1 1 calc R . .
H5B H 0.3146 0.3053 0.1443 0.328 Uiso 1 1 calc R . .
C6 C 0.3164(7) 0.3019(10) 0.2108(6) 0.127(10) Uani 1 1 d . . .
H6A H 0.3105 0.3406 0.2024 0.152 Uiso 1 1 calc R . .
C7 C 0.3273(5) 0.2865(8) 0.2468(5) 0.069(6) Uani 1 1 d . . .
C8 C 0.3287(7) 0.2287(11) 0.2570(6) 0.125(10) Uani 1 1 d . . .
H8A H 0.3323 0.2189 0.2805 0.150 Uiso 1 1 calc R . .
C9 C 0.3224(16) 0.1241(18) 0.2400(10) 0.37(4) Uani 1 1 d . . .
H9A H 0.3448 0.1131 0.2617 0.446 Uiso 1 1 calc R . .
H9B H 0.3045 0.1202 0.2472 0.446 Uiso 1 1 calc R . .
C10 C 0.315(2) 0.0839(16) 0.2140(14) 0.54(7) Uani 1 1 d . . .
H10A H 0.2907 0.0728 0.2042 0.653 Uiso 1 1 calc R . .
H10B H 0.3293 0.0495 0.2270 0.653 Uiso 1 1 calc R . .
C11 C 0.3198(11) 0.0929(10) 0.1800(8) 0.187(17) Uani 1 1 d . . .
C12 C 0.3148(7) 0.1536(10) 0.1695(6) 0.108(8) Uani 1 1 d . . .
C13 C 0.3089(11) 0.1683(11) 0.1346(7) 0.22(2) Uani 1 1 d . . .
C14 C 0.3146(8) 0.2565(11) 0.1871(6) 0.131(10) Uani 1 1 d . . .
C15 C 0.3192(7) 0.1986(9) 0.1981(7) 0.113(9) Uani 1 1 d . . .
C16 C 0.3248(10) 0.1877(12) 0.2334(8) 0.165(14) Uani 1 1 d . . .
C17 C 0.3088(6) 0.0189(10) 0.0933(6) 0.079(6) Uani 1 1 d . . .
C18 C 0.3340(5) 0.3334(9) 0.2747(6) 0.062(5) Uani 1 1 d . . .
C19 C 0.3958(6) -0.1218(8) 0.1213(7) 0.080(6) Uani 1 1 d . . .
C20 C 0.4267(6) -0.1290(8) 0.1600(5) 0.074(6) Uani 1 1 d . . .
C21 C 0.4230(5) -0.1307(12) 0.1897(6) 0.121(9) Uani 1 1 d . . .
H21A H 0.4004 -0.1301 0.1866 0.145 Uiso 1 1 calc R . .
C22 C 0.4511(6) -0.1333(13) 0.2241(6) 0.124(9) Uani 1 1 d . . .
C23 C 0.4842(5) -0.1363(9) 0.2297(6) 0.085(6) Uani 1 1 d . . .
C24 C 0.4880(5) -0.1379(13) 0.1995(6) 0.117(10) Uani 1 1 d . . .
C25 C 0.4594(6) -0.1335(10) 0.1656(6) 0.104(8) Uani 1 1 d . . .
H25A H 0.4623 -0.1335 0.1449 0.125 Uiso 1 1 calc R . .
C26 C 0.4477(8) -0.126(2) 0.2642(9) 0.28(3) Uani 1 1 d . . .
H26A H 0.4389 -0.0867 0.2641 0.330 Uiso 1 1 calc R . .
H26B H 0.4300 -0.1537 0.2623 0.330 Uiso 1 1 calc R . .
C27 C 0.4753(8) -0.134(3) 0.2953(8) 0.34(3) Uani 1 1 d . . .
H27A H 0.4717 -0.1699 0.3055 0.403 Uiso 1 1 calc R . .
H27B H 0.4761 -0.1020 0.3114 0.403 Uiso 1 1 calc R . .
C28 C 0.3812(6) 0.0209(11) 0.0421(5) 0.074(6) Uani 1 1 d . . .
C29 C 0.4084(5) 0.0658(10) 0.0498(6) 0.079(6) Uani 1 1 d . . .
C30 C 0.4008(6) 0.1249(10) 0.0463(7) 0.113(9) Uani 1 1 d . . .
H30A H 0.3774 0.1369 0.0365 0.135 Uiso 1 1 calc R . .
C31 C 0.4266(7) 0.1663(11) 0.0569(8) 0.133(10) Uani 1 1 d . . .
C32 C 0.4614(6) 0.1510(9) 0.0675(7) 0.096(7) Uani 1 1 d . . .
C33 C 0.4698(7) 0.0906(10) 0.0701(6) 0.102(7) Uani 1 1 d . . .
C34 C 0.4416(7) 0.0495(9) 0.0616(6) 0.100(8) Uani 1 1 d . . .
H34A H 0.4469 0.0094 0.0646 0.120 Uiso 1 1 calc R . .
C35 C 0.5096(6) 0.0781(12) 0.0844(10) 0.189(16) Uani 1 1 d . . .
H35A H 0.5207 0.0697 0.1110 0.227 Uiso 1 1 calc R . .
H35B H 0.5107 0.0420 0.0724 0.227 Uiso 1 1 calc R . .
C36 C 0.4169(6) 0.2352(12) 0.0525(13) 0.27(3) Uani 1 1 d . . .
H36A H 0.4047 0.2451 0.0261 0.328 Uiso 1 1 calc R . .
H36B H 0.4006 0.2420 0.0616 0.328 Uiso 1 1 calc R . .
C37 C 0.4445(9) 0.2723(14) 0.0706(17) 0.41(5) Uani 1 1 d . . .
H37A H 0.4465 0.2820 0.0945 0.486 Uiso 1 1 calc R . .
H37B H 0.4387 0.3085 0.0562 0.486 Uiso 1 1 calc R . .
C38 C 0.4210(6) 0.4701(9) 0.3053(6) 0.070(6) Uani 1 1 d . . .
C39 C 0.4444(6) 0.4745(9) 0.2883(7) 0.078(6) Uani 1 1 d . . .
C40 C 0.4785(7) 0.4825(14) 0.3084(7) 0.154(13) Uani 1 1 d . . .
H40A H 0.4888 0.4890 0.3340 0.185 Uiso 1 1 calc R . .
C41 C 0.4998(7) 0.4816(14) 0.2920(9) 0.141(11) Uani 1 1 d . . .
C42 C 0.4897(6) 0.4760(10) 0.2575(6) 0.081(7) Uani 1 1 d . . .
C43 C 0.4543(8) 0.4747(13) 0.2361(7) 0.131(10) Uani 1 1 d . . .
C44 C 0.4313(6) 0.4724(13) 0.2506(7) 0.140(11) Uani 1 1 d . . .
H44A H 0.4070 0.4695 0.2343 0.168 Uiso 1 1 calc R . .
C45 C 0.4396(7) 0.469(3) 0.1957(8) 0.35(4) Uani 1 1 d . . .
H45A H 0.4328 0.4287 0.1883 0.424 Uiso 1 1 calc R . .
H45B H 0.4184 0.4934 0.1829 0.424 Uiso 1 1 calc R . .
C46 C 0.4634(10) 0.487(3) 0.1837(10) 0.35(4) Uani 1 1 d . . .
H46A H 0.4574 0.4649 0.1612 0.420 Uiso 1 1 calc R . .
H46B H 0.4586 0.5282 0.1765 0.420 Uiso 1 1 calc R . .
C47 C 0.4256(9) 0.3247(10) 0.3862(7) 0.094(9) Uani 1 1 d . . .
C48 C 0.4587(6) 0.2751(14) 0.4022(6) 0.101(8) Uani 1 1 d . . .
C49 C 0.4516(7) 0.2189(11) 0.4046(7) 0.105(9) Uani 1 1 d . . .
H49A H 0.4292 0.2070 0.3992 0.126 Uiso 1 1 calc R . .
C50 C 0.4775(6) 0.1811(11) 0.4150(7) 0.103(8) Uani 1 1 d . . .
C51 C 0.5107(7) 0.1957(10) 0.4226(7) 0.110(9) Uani 1 1 d . . .
C52 C 0.5185(6) 0.2515(14) 0.4217(10) 0.163(13) Uani 1 1 d . . .
C53 C 0.4947(7) 0.2972(11) 0.4122(9) 0.170(14) Uani 1 1 d . . .
H53A H 0.5002 0.3368 0.4121 0.204 Uiso 1 1 calc R . .
C54 C 0.4695(7) 0.1185(11) 0.4198(10) 0.168(14) Uani 1 1 d . . .
H54A H 0.4725 0.1141 0.4446 0.202 Uiso 1 1 calc R . .
H54B H 0.4450 0.1102 0.4017 0.202 Uiso 1 1 calc R . .
N1 N 0.3015(4) -0.1452(7) 0.1189(3) 0.073(5) Uani 1 1 d G . .
C55 C 0.3216(3) -0.1918(7) 0.1414(5) 0.113(9) Uani 1 1 d G . .
H55A H 0.3400 -0.2072 0.1388 0.136 Uiso 1 1 calc R . .
C56 C 0.3143(5) -0.2154(7) 0.1678(4) 0.152(11) Uani 1 1 d G . .
H56A H 0.3277 -0.2466 0.1829 0.182 Uiso 1 1 calc R . .
C57 C 0.2868(6) -0.1925(9) 0.1717(5) 0.153(13) Uani 1 1 d G . .
H57A H 0.2819 -0.2083 0.1893 0.184 Uiso 1 1 calc R . .
C58 C 0.2667(4) -0.1459(9) 0.1491(6) 0.151(12) Uani 1 1 d G . .
H58A H 0.2483 -0.1305 0.1517 0.182 Uiso 1 1 calc R . .
C59 C 0.2740(4) -0.1223(6) 0.1227(4) 0.105(8) Uani 1 1 d G . .
H59A H 0.2606 -0.0911 0.1077 0.126 Uiso 1 1 calc R . .
N2 N 0.4059(4) -0.1457(8) 0.0294(5) 0.109(7) Uani 1 1 d GD . .
C60 C 0.4096(5) -0.1218(10) 0.0006(6) 0.283(17) Uani 1 1 d GD . .
H60A H 0.3948 -0.0914 -0.0140 0.339 Uiso 1 1 calc R . .
C61 C 0.4355(7) -0.1434(14) -0.0064(7) 0.283(17) Uani 1 1 d GD . .
H61A H 0.4380 -0.1275 -0.0257 0.339 Uiso 1 1 calc R . .
C62 C 0.4576(7) -0.1888(14) 0.0154(10) 0.44(3) Uani 1 1 d GD . .
H62A H 0.4749 -0.2033 0.0107 0.530 Uiso 1 1 calc R . .
C63 C 0.4539(9) -0.2127(14) 0.0442(11) 0.44(3) Uani 1 1 d GD . .
H63A H 0.4687 -0.2431 0.0588 0.530 Uiso 1 1 calc R . .
C64 C 0.4280(7) -0.1911(12) 0.0512(8) 0.72(10) Uani 1 1 d GD . .
H64A H 0.4255 -0.2071 0.0705 0.865 Uiso 1 1 calc R . .
N3 N 0.2825(4) 0.0841(5) -0.0052(4) 0.080(5) Uani 1 1 d GD . .
C65 C 0.2560(4) 0.1093(8) -0.0005(4) 0.126(9) Uani 1 1 d GD . .
H65A H 0.2472 0.0891 0.0127 0.151 Uiso 1 1 calc R . .
C66 C 0.2426(5) 0.1645(8) -0.0156(6) 0.23(2) Uani 1 1 d GD . .
H66A H 0.2249 0.1813 -0.0125 0.277 Uiso 1 1 calc R . .
C67 C 0.2558(6) 0.1946(6) -0.0353(6) 0.21(2) Uani 1 1 d GD . .
H67A H 0.2468 0.2316 -0.0454 0.254 Uiso 1 1 calc R . .
C68 C 0.2823(6) 0.1695(9) -0.0400(5) 0.195(18) Uani 1 1 d GD . .
H68A H 0.2911 0.1896 -0.0532 0.234 Uiso 1 1 calc R . .
C69 C 0.2957(4) 0.1142(8) -0.0249(5) 0.127(10) Uani 1 1 d GD . .
H69A H 0.3134 0.0974 -0.0281 0.153 Uiso 1 1 calc R . .
N4 N 0.3163(4) 0.5022(6) 0.2350(3) 0.073(4) Uani 1 1 d G . .
C70 C 0.2824(4) 0.4822(6) 0.2099(5) 0.098(7) Uani 1 1 d G . .
H70A H 0.2728 0.4509 0.2164 0.117 Uiso 1 1 calc R . .
C71 C 0.2629(3) 0.5091(9) 0.1751(4) 0.132(10) Uani 1 1 d G . .
H71A H 0.2402 0.4958 0.1583 0.158 Uiso 1 1 calc R . .
C72 C 0.2772(5) 0.5560(9) 0.1655(4) 0.179(16) Uani 1 1 d G . .
H72A H 0.2641 0.5740 0.1422 0.214 Uiso 1 1 calc R . .
C73 C 0.3111(6) 0.5759(6) 0.1906(5) 0.133(10) Uani 1 1 d G . .
H73A H 0.3207 0.6072 0.1841 0.160 Uiso 1 1 calc R . .
C74 C 0.3307(3) 0.5490(7) 0.2254(5) 0.118(9) Uani 1 1 d G . .
H74A H 0.3533 0.5623 0.2422 0.141 Uiso 1 1 calc R . .
N5 N 0.3377(5) 0.2859(5) 0.3691(5) 0.082(5) Uani 1 1 d G . .
C75 C 0.3592(4) 0.2626(7) 0.4047(5) 0.148(13) Uani 1 1 d G . .
H75A H 0.3813 0.2789 0.4205 0.178 Uiso 1 1 calc R . .
C76 C 0.3475(6) 0.2147(8) 0.4166(4) 0.25(3) Uani 1 1 d G . .
H76A H 0.3619 0.1991 0.4404 0.300 Uiso 1 1 calc R . .
C77 C 0.3145(6) 0.1902(6) 0.3930(6) 0.182(18) Uani 1 1 d G . .
H77A H 0.3067 0.1582 0.4010 0.218 Uiso 1 1 calc R . .
C78 C 0.2930(4) 0.2135(8) 0.3575(6) 0.192(16) Uani 1 1 d G . .
H78A H 0.2709 0.1971 0.3417 0.231 Uiso 1 1 calc R . .
C79 C 0.3047(5) 0.2614(7) 0.3455(4) 0.117(9) Uani 1 1 d G . .
H79A H 0.2903 0.2770 0.3218 0.141 Uiso 1 1 calc R . .
N6 N 0.4710(3) 0.4981(7) 0.4131(4) 0.087(6) Uani 1 1 d G . .
C80 C 0.4840(5) 0.5447(8) 0.4016(4) 0.144(12) Uani 1 1 d G . .
H80A H 0.4700 0.5616 0.3781 0.173 Uiso 1 1 calc R . .
C81 C 0.5179(6) 0.5661(9) 0.4252(7) 0.26(3) Uani 1 1 d G . .
H81A H 0.5266 0.5972 0.4175 0.314 Uiso 1 1 calc R . .
C82 C 0.5389(4) 0.5408(11) 0.4602(6) 0.25(2) Uani 1 1 d G . .
H82A H 0.5616 0.5551 0.4760 0.300 Uiso 1 1 calc R . .
C83 C 0.5259(4) 0.4942(10) 0.4717(4) 0.174(14) Uani 1 1 d G . .
H83A H 0.5400 0.4773 0.4952 0.209 Uiso 1 1 calc R . .
C84 C 0.4920(5) 0.4729(7) 0.4481(5) 0.137(10) Uani 1 1 d G . .
H84A H 0.4833 0.4417 0.4558 0.164 Uiso 1 1 calc R . .
N7 N 0.5095(18) 0.360(2) 0.525(3) 0.388(6) Uiso 1 1 d G . .
C85 C 0.5023(11) 0.314(4) 0.5001(10) 0.388(6) Uiso 1 1 d G . .
C86 C 0.526(3) 0.267(2) 0.510(2) 0.388(6) Uiso 1 1 d G . .
C87 C 0.5571(19) 0.267(2) 0.545(3) 0.388(6) Uiso 1 1 d G . .
C88 C 0.5642(10) 0.314(4) 0.5694(11) 0.388(6) Uiso 1 1 d G . .
C89 C 0.540(2) 0.361(2) 0.559(2) 0.388(6) Uiso 1 1 d G . .
N8 N 0.4028(9) 0.635(4) 0.2384(16) 0.388(6) Uiso 1 1 d G . .
C90 C 0.3959(11) 0.6041(11) 0.206(3) 0.388(6) Uiso 1 1 d G . .
C91 C 0.3897(10) 0.635(4) 0.1744(15) 0.388(6) Uiso 1 1 d G . .
C92 C 0.3904(10) 0.696(4) 0.1748(17) 0.388(6) Uiso 1 1 d G . .
C93 C 0.3973(11) 0.7267(11) 0.207(3) 0.388(6) Uiso 1 1 d G . .
C94 C 0.4034(9) 0.696(4) 0.2388(16) 0.388(6) Uiso 1 1 d G . .
N9 N 0.298(2) 0.432(2) 0.138(2) 0.388(6) Uiso 1 1 d G . .
C95 C 0.334(3) 0.4220(16) 0.1578(9) 0.388(6) Uiso 1 1 d G . .
C96 C 0.3556(8) 0.446(3) 0.145(2) 0.388(6) Uiso 1 1 d G . .
C97 C 0.341(2) 0.480(2) 0.113(3) 0.388(6) Uiso 1 1 d G . .
C98 C 0.304(3) 0.4892(16) 0.0928(10) 0.388(6) Uiso 1 1 d G . .
C99 C 0.2830(8) 0.465(3) 0.105(2) 0.388(6) Uiso 1 1 d G . .
N10 N 0.5222(8) -0.3428(18) 0.159(3) 0.388(6) Uiso 1 1 d G . .
C100 C 0.508(2) -0.3445(18) 0.1829(9) 0.388(6) Uiso 1 1 d G . .
C101 C 0.475(2) -0.320(3) 0.171(2) 0.388(6) Uiso 1 1 d G . .
C102 C 0.4561(8) -0.294(2) 0.136(3) 0.388(6) Uiso 1 1 d G . .
C103 C 0.470(2) -0.2923(18) 0.1127(10) 0.388(6) Uiso 1 1 d G . .
C104 C 0.503(2) -0.317(3) 0.124(2) 0.388(6) Uiso 1 1 d G . .
N11 N 0.3340(9) 0.250(5) 0.0631(9) 0.388(6) Uiso 1 1 d G . .
C105 C 0.3421(17) 0.193(3) 0.077(2) 0.388(6) Uiso 1 1 d G . .
C106 C 0.367(2) 0.183(2) 0.114(3) 0.388(6) Uiso 1 1 d G . .
C107 C 0.3833(9) 0.231(5) 0.1380(9) 0.388(6) Uiso 1 1 d G . .
C108 C 0.3752(17) 0.288(3) 0.124(2) 0.388(6) Uiso 1 1 d G . .
C109 C 0.351(2) 0.2977(19) 0.087(3) 0.388(6) Uiso 1 1 d G . .
N1M N 0.2352(9) -0.1558(14) -0.0517(10) 0.234(7) Uiso 1 1 d . . .
C1M C 0.2589(11) -0.2069(18) -0.0338(11) 0.234(7) Uiso 1 1 d . . .
C2M C 0.2076(11) -0.1636(17) -0.0949(13) 0.234(7) Uiso 1 1 d . . .
N2M N 0.3683(9) -0.0827(14) -0.1149(10) 0.234(7) Uiso 1 1 d . . .
C3M C 0.3374(11) -0.0593(18) -0.1527(12) 0.234(7) Uiso 1 1 d . . .
C4M C 0.3697(11) -0.1262(18) -0.1482(12) 0.234(7) Uiso 1 1 d . . .
O1W O 0.4467(14) 0.306(2) 0.3112(15) 0.459(10) Uiso 1 1 d . . .
O2W O 0.1713(12) -0.1624(19) 0.0372(13) 0.41(2) Uiso 1 1 d . . .
O3W O 0.4189(14) 0.315(2) 0.2712(15) 0.459(10) Uiso 1 1 d . . .
O4W O 0.4120(14) 0.113(2) -0.0444(15) 0.459(10) Uiso 1 1 d . . .
O5W O 0.4501(14) 0.124(2) -0.0409(14) 0.459(10) Uiso 1 1 d . . .
O6W O 0.4208(14) 0.033(2) -0.0382(14) 0.459(10) Uiso 1 1 d . . .
O7W O 0.4134(13) 0.759(2) 0.3482(14) 0.459(10) Uiso 1 1 d . . .
O8W O 0.3654(14) -0.360(2) 0.0219(14) 0.459(10) Uiso 1 1 d . . .
O9W O 0.3176(13) 0.524(2) 0.3831(13) 0.459(10) Uiso 1 1 d . . .
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 1.938(10) . ?
Fe1 O10 1.960(10) . ?
Fe1 O1 1.984(10) . ?
Fe1 O29 1.999(11) . ?
Fe1 O26 2.034(11) . ?
Fe1 N1 2.148(11) . ?
Fe2 O1C 1.921(9) . ?
Fe2 O5 1.987(11) . ?
Fe2 O2 1.988(11) . ?
Fe2 O30 2.037(13) . ?
Fe2 O31 2.043(13) . ?
Fe2 N2 2.213(12) . ?
Fe3 O1C 1.896(9) . ?
Fe3 O6 1.948(11) . ?
Fe3 O9 1.956(11) . ?
Fe3 O25 1.990(12) . ?
Fe3 O32 2.019(13) . ?
Fe3 N3 2.217(11) . ?
Fe4 O2C 1.930(10) . ?
Fe4 O13 1.949(11) . ?
Fe4 O22 1.955(11) . ?
Fe4 O28 2.016(11) . ?
Fe4 O33 2.036(11) . ?
Fe4 N4 2.223(10) . ?
Fe5 O2C 1.927(11) . ?
Fe5 O18 1.942(10) . ?
Fe5 O36 1.958(15) . ?
Fe5 O21 1.972(10) . ?
Fe5 O27 2.015(12) . ?
Fe5 N5 2.086(11) . ?
Fe6 O2C 1.905(10) . ?
Fe6 O14 1.963(12) . ?
Fe6 O17 1.986(13) . ?
Fe6 O34 2.029(12) . ?
Fe6 O35 2.040(12) . ?
Fe6 N6 2.190(12) . ?
S1 O4 1.422(11) . ?
S1 O3 1.441(12) . ?
S1 O2 1.500(11) . ?
S1 O1 1.517(11) . ?
S2 O7 1.402(17) . ?
S2 O8 1.423(14) . ?
S2 O6 1.463(11) . ?
S2 O5 1.487(12) . ?
S3 O12 1.464(13) . ?
S3 O11 1.471(14) . ?
S3 O10 1.495(11) . ?
S3 O9 1.495(12) . ?
S4 O16 1.420(16) . ?
S4 O13 1.495(12) . ?
S4 O14 1.502(12) . ?
S4 O15 1.510(15) . ?
S5 O20 1.436(14) . ?
S5 O19 1.468(15) . ?
S5 O17 1.490(13) . ?
S5 O18 1.505(12) . ?
S6 O24 1.435(13) . ?
S6 O23 1.453(14) . ?
S6 O21 1.506(11) . ?
S6 O22 1.534(12) . ?
O25 C17 1.23(2) . ?
O26 C17 1.24(2) . ?
O27 C18 1.25(2) . ?
O28 C18 1.28(2) . ?
O29 C19 1.32(2) . ?
O30 C19 1.22(2) . ?
O31 C28 1.26(2) . ?
O32 C28 1.23(2) . ?
O33 C38 1.27(2) . ?
O34 C38 1.20(2) . ?
O35 C47 1.41(3) . ?
O36 C47 1.08(3) . ?
C1 C2 1.32(3) . ?
C1 C11 1.36(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.30(3) . ?
C2 C17 1.51(2) . ?
C3 C13 1.41(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.31(3) . ?
C4 C13 1.39(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C14 1.57(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.36(2) . ?
C6 C14 1.39(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.37(2) . ?
C7 C18 1.48(2) . ?
C8 C16 1.29(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.32(4) . ?
C9 C16 1.48(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.53(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.43(3) . ?
C12 C13 1.37(3) . ?
C12 C15 1.50(3) . ?
C14 C15 1.37(3) . ?
C15 C16 1.37(3) . ?
C19 C20 1.50(3) . ?
C20 C21 1.32(2) . ?
C20 C25 1.33(2) . ?
C21 C22 1.33(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.35(3) . ?
C22 C26 1.75(4) . ?
C23 C24 1.34(2) . ?
C23 C23 1.55(4) 2_655 ?
C24 C25 1.33(3) . ?
C24 C27 1.51(4) 2_655 ?
C25 H25A 0.9300 . ?
C26 C27 1.26(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C24 1.51(4) 2_655 ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.47(2) . ?
C29 C34 1.33(3) . ?
C29 C30 1.37(2) . ?
C30 C31 1.36(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.40(3) . ?
C31 C36 1.60(3) . ?
C32 C33 1.41(3) . ?
C32 C51 1.48(3) 2_655 ?
C33 C34 1.44(3) . ?
C33 C35 1.56(3) . ?
C34 H34A 0.9300 . ?
C35 C54 1.37(3) 2_655 ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.35(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C52 1.56(4) 2_655 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.51(3) . ?
C39 C40 1.31(3) . ?
C39 C44 1.37(3) . ?
C40 C41 1.40(3) . ?
C40 H40A 0.9300 . ?
C41 C42 1.27(3) . ?
C41 C46 1.41(4) 2_655 ?
C42 C42 1.33(4) 2_655 ?
C42 C43 1.34(3) . ?
C43 C44 1.41(3) . ?
C43 C45 1.46(3) . ?
C44 H44A 0.9300 . ?
C45 C46 1.41(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C41 1.41(4) 2_655 ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.68(3) . ?
C48 C49 1.33(3) . ?
C48 C53 1.50(3) . ?
C49 C50 1.31(3) . ?
C49 H49A 0.9300 . ?
C50 C51 1.36(3) . ?
C50 C54 1.50(3) . ?
C51 C52 1.32(3) . ?
C51 C32 1.48(3) 2_655 ?
C52 C53 1.38(3) . ?
C52 C37 1.56(4) 2_655 ?
C53 H53A 0.9300 . ?
C54 C35 1.37(3) 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 . ?
N7 C85 1.3900 . ?
N7 C89 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
N8 C90 1.3900 . ?
N8 C94 1.3900 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
N9 C95 1.3900 . ?
N9 C99 1.3900 . ?
C95 C96 1.3900 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C98 C99 1.3900 . ?
N10 C100 1.3900 . ?
N10 C104 1.3900 . ?
C100 C101 1.3900 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
N11 C105 1.3900 . ?
N11 C109 1.3900 . ?
C105 C106 1.3900 . ?
C106 C107 1.3900 . ?
C107 C108 1.3900 . ?
C108 C109 1.3900 . ?
N1M C1M 1.48(4) . ?
N1M C2M 1.58(4) . ?
N2M C3M 1.56(4) . ?
N2M C4M 1.72(4) . ?
C3M C4M 2.02(5) . ?
O1W O3W 1.50(6) . ?
O4W O5W 1.62(6) . ?
