#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015939.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_7015939
loop_
_publ_author_name
'Raatikainen, Kari'
'Huuskonen, Juhani'
'Rissanen, Kari'
_publ_section_title
;
 Discriminating octahedral transition metal ions: highly selective
 tripodal tris-(2,2'-bipyridine) functionalized piperazine cyclophane
 receptor for Cu(2+) ions.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5706
_journal_page_last               5710
_journal_paper_doi               10.1039/c1dt10406c
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C72 H71 Fe N15 O9, 2(O4 S), O26'
_chemical_formula_sum            'C72 H71 Fe N15 O43 S2'
_chemical_formula_weight         1954.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-06-03T09:46:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.1260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8873(2)
_cell_length_b                   24.0212(3)
_cell_length_c                   31.2772(4)
_cell_measurement_reflns_used    12562
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     10237.6(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.130878E-1
_diffrn_orient_matrix_UB_12      -0.17558E-2
_diffrn_orient_matrix_UB_13      0.303094E-1
_diffrn_orient_matrix_UB_21      -0.722109E-1
_diffrn_orient_matrix_UB_22      0.4171E-3
_diffrn_orient_matrix_UB_23      -0.118803E-1
_diffrn_orient_matrix_UB_31      -0.1716E-3
_diffrn_orient_matrix_UB_32      -0.415908E-1
_diffrn_orient_matrix_UB_33      -0.13987E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            64949
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.33
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.51
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         23401
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1678P)²+10.0128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.232
_reflns_number_gt                20814
_reflns_number_total             23401
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt10406c.txt
_cod_data_source_block           V1
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7015939
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'
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
Fe Fe 0.73332(3) 0.06973(2) 0.364346(18) 0.02366(13) Uani 1 1 d . . .
C1 C 0.4739(3) -0.11395(15) 0.15415(12) 0.0231(7) Uani 1 1 d . . .
C2 C 0.4535(3) -0.13219(16) 0.11069(13) 0.0270(8) Uani 1 1 d . . .
H2 H 0.4981 -0.1564 0.1004 0.032 Uiso 1 1 calc R . .
C3 C 0.3691(3) -0.11517(17) 0.08286(14) 0.0303(8) Uani 1 1 d . . .
H3 H 0.3553 -0.1286 0.0537 0.036 Uiso 1 1 calc R . .
C4 C 0.3042(3) -0.07881(17) 0.09676(15) 0.0297(8) Uani 1 1 d . . .
H4 H 0.2468 -0.067 0.0772 0.036 Uiso 1 1 calc R . .
C5 C 0.3239(3) -0.05936(16) 0.14015(13) 0.0247(7) Uani 1 1 d . . .
C6 C 0.4072(3) -0.07834(15) 0.16847(13) 0.0222(7) Uani 1 1 d . . .
C7 C 0.2560(3) -0.01748(16) 0.15470(14) 0.0254(7) Uani 1 1 d . . .
H7A H 0.2002 -0.0101 0.1305 0.03 Uiso 1 1 calc R . .
H7B H 0.2295 -0.0331 0.1794 0.03 Uiso 1 1 calc R . .
N8 N 0.3071(2) 0.03519(13) 0.16831(11) 0.0243(6) Uani 1 1 d . . .
C9 C 0.2411(3) 0.07387(16) 0.18463(14) 0.0249(7) Uani 1 1 d . . .
H9A H 0.2147 0.056 0.2085 0.03 Uiso 1 1 calc R . .
H9B H 0.1853 0.0832 0.1609 0.03 Uiso 1 1 calc R . .
C10 C 0.2957(3) 0.12656(16) 0.20135(13) 0.0241(7) Uani 1 1 d . . .
H10A H 0.2506 0.1524 0.2124 0.029 Uiso 1 1 calc R . .
H10B H 0.3501 0.1174 0.2258 0.029 Uiso 1 1 calc R . .
N11 N 0.3360(2) 0.15408(13) 0.16545(10) 0.0216(6) Uani 1 1 d . . .
H11 H 0.2833 0.162 0.143 0.026 Uiso 1 1 calc R . .
C12 C 0.4018(3) 0.11344(15) 0.14791(13) 0.0239(7) Uani 1 1 d . . .
H12A H 0.4269 0.1306 0.1235 0.029 Uiso 1 1 calc R . .
H12B H 0.4585 0.1037 0.1711 0.029 Uiso 1 1 calc R . .
C13 C 0.3441(3) 0.06175(16) 0.13235(13) 0.0251(7) Uani 1 1 d . . .
H13A H 0.2882 0.0716 0.1088 0.03 Uiso 1 1 calc R . .
H13B H 0.3866 0.0353 0.1203 0.03 Uiso 1 1 calc R . .
C14 C 0.3844(3) 0.20862(15) 0.18104(12) 0.0227(7) Uani 1 1 d . . .
H14A H 0.3335 0.2345 0.1874 0.027 Uiso 1 1 calc R . .
H14B H 0.4314 0.202 0.2087 0.027 Uiso 1 1 calc R . .
C15 C 0.4380(3) 0.23614(15) 0.14930(13) 0.0220(7) Uani 1 1 d . . .
C16 C 0.3925(3) 0.24609(17) 0.10643(13) 0.0264(7) Uani 1 1 d . . .
H16 H 0.3268 0.2341 0.0966 0.032 Uiso 1 1 calc R . .
C17 C 0.4415(3) 0.27338(18) 0.07762(14) 0.0299(8) Uani 1 1 d . . .
H17 H 0.4094 0.2802 0.0484 0.036 Uiso 1 1 calc R . .
C18 C 0.5383(3) 0.29065(18) 0.09224(14) 0.0294(8) Uani 1 1 d . . .
H18 H 0.5724 0.3089 0.0727 0.035 Uiso 1 1 calc R . .
C19 C 0.5854(3) 0.28137(16) 0.13503(13) 0.0249(7) Uani 1 1 d . . .
C20 C 0.5346(3) 0.25567(16) 0.16363(13) 0.0229(7) Uani 1 1 d . . .
C21 C 0.6929(3) 0.29752(16) 0.15028(14) 0.0277(8) Uani 1 1 d . . .
H21A H 0.7169 0.3168 0.1264 0.033 Uiso 1 1 calc R . .
H21B H 0.6989 0.3235 0.1752 0.033 Uiso 1 1 calc R . .
N22 N 0.7529(2) 0.24802(14) 0.16340(12) 0.0261(6) Uani 1 1 d . . .
C23 C 0.8549(3) 0.26475(15) 0.18141(14) 0.0252(7) Uani 1 1 d . . .
H23A H 0.8556 0.2917 0.2054 0.03 Uiso 1 1 calc R . .
H23B H 0.8835 0.2832 0.1585 0.03 Uiso 1 1 calc R . .
C24 C 0.9156(3) 0.21450(16) 0.19823(13) 0.0251(7) Uani 1 1 d . . .
H24A H 0.9839 0.2262 0.21 0.03 Uiso 1 1 calc R . .
H24B H 0.8887 0.1971 0.2221 0.03 Uiso 1 1 calc R . .
N25 N 0.9148(2) 0.17290(13) 0.16236(11) 0.0221(6) Uani 1 1 d . . .
H25 H 0.9407 0.19 0.1404 0.026 Uiso 1 1 calc R . .
C26 C 0.8097(3) 0.15698(17) 0.14382(14) 0.0267(7) Uani 1 1 d . . .
H26A H 0.7801 0.1386 0.1665 0.032 Uiso 1 1 calc R . .
H26B H 0.8076 0.1306 0.1194 0.032 Uiso 1 1 calc R . .
C27 C 0.7525(3) 0.20929(17) 0.12785(14) 0.0280(8) Uani 1 1 d . . .
H27A H 0.7821 0.2272 0.105 0.034 Uiso 1 1 calc R . .
H27B H 0.6839 0.1992 0.1148 0.034 Uiso 1 1 calc R . .
C28 C 0.9804(3) 0.12422(15) 0.17950(12) 0.0226(7) Uani 1 1 d . . .
H28A H 0.9619 0.1105 0.2067 0.027 Uiso 1 1 calc R . .
H28B H 1.0491 0.1374 0.1869 0.027 Uiso 1 1 calc R . .
C29 C 0.9747(3) 0.07620(16) 0.14763(13) 0.0234(7) Uani 1 1 d . . .
C30 C 0.9793(3) 0.08492(18) 0.10386(14) 0.0270(8) Uani 1 1 d . . .
H30 H 0.9851 0.1217 0.0936 0.032 Uiso 1 1 calc R . .
C31 C 0.9754(3) 0.04093(19) 0.07555(14) 0.0300(8) Uani 1 1 d . . .
H31 H 0.9792 0.0474 0.046 0.036 Uiso 1 1 calc R . .
C32 C 0.9659(3) -0.01385(19) 0.09045(14) 0.0307(8) Uani 1 1 d . . .
H32 H 0.9633 -0.0443 0.0709 0.037 Uiso 1 1 calc R . .
C33 C 0.9603(3) -0.02329(17) 0.13414(13) 0.0256(7) Uani 1 1 d . . .
C34 C 0.9673(3) 0.02199(16) 0.16234(13) 0.0243(7) Uani 1 1 d . . .
C35 C 0.9442(3) -0.08112(17) 0.14985(15) 0.0274(8) Uani 1 1 d . . .
H35A H 0.9445 -0.108 0.1259 0.033 Uiso 1 1 calc R . .
H35B H 0.9985 -0.091 0.1741 0.033 Uiso 1 1 calc R . .
N36 N 0.8500(2) -0.08480(14) 0.16475(11) 0.0244(6) Uani 1 1 d . . .
C37 C 0.8372(3) -0.14033(16) 0.18229(13) 0.0255(7) Uani 1 1 d . . .
H37A H 0.895 -0.1496 0.2051 0.031 Uiso 1 1 calc R . .
H37B H 0.8325 -0.1683 0.1587 0.031 Uiso 1 1 calc R . .
C38 C 0.7452(3) -0.14254(16) 0.20160(13) 0.0255(7) Uani 1 1 d . . .
H38A H 0.7379 -0.1801 0.2135 0.031 Uiso 1 1 calc R . .
H38B H 0.7503 -0.1153 0.2257 0.031 Uiso 1 1 calc R . .
N39 N 0.6571(2) -0.12920(13) 0.16678(10) 0.0226(6) Uani 1 1 d . . .
H39 H 0.6537 -0.1557 0.1449 0.027 Uiso 1 1 calc R . .
C40 C 0.6717(3) -0.07301(16) 0.14721(15) 0.0283(8) Uani 1 1 d . . .
H40A H 0.6742 -0.0437 0.1696 0.034 Uiso 1 1 calc R . .
H40B H 0.6158 -0.0649 0.1232 0.034 Uiso 1 1 calc R . .
C41 C 0.7666(3) -0.07287(16) 0.12995(14) 0.0274(8) Uani 1 1 d . . .
H41A H 0.7629 -0.1012 0.1067 0.033 Uiso 1 1 calc R . .
H41B H 0.7757 -0.036 0.1171 0.033 Uiso 1 1 calc R . .
C42 C 0.5648(3) -0.13365(15) 0.18512(13) 0.0231(7) Uani 1 1 d . . .
H42A H 0.5729 -0.1114 0.2122 0.028 Uiso 1 1 calc R . .
H42B H 0.5554 -0.173 0.1929 0.028 Uiso 1 1 calc R . .
N43 N 0.4240(2) -0.06010(13) 0.21263(11) 0.0232(6) Uani 1 1 d . . .
H43 H 0.3905 -0.0749 0.231 0.028 Uiso 1 1 calc R . .
C44 C 0.4910(3) -0.02038(16) 0.22633(12) 0.0245(7) Uani 1 1 d . . .
O45 O 0.5486(2) -0.00278(13) 0.20390(9) 0.0295(6) Uani 1 1 d . . .
C46 C 0.4970(3) 0.00255(17) 0.27119(12) 0.0251(7) Uani 1 1 d . . .
C47 C 0.5891(3) 0.01826(16) 0.29313(12) 0.0250(7) Uani 1 1 d . . .
H47 H 0.6435 0.0108 0.2797 0.03 Uiso 1 1 calc R . .
N48 N 0.6063(2) 0.04300(15) 0.33169(10) 0.0256(6) Uani 1 1 d . . .
C49 C 0.5264(3) 0.0541(2) 0.34965(13) 0.0301(8) Uani 1 1 d . . .
C50 C 0.4320(3) 0.0384(2) 0.33051(14) 0.0336(9) Uani 1 1 d . . .
H50 H 0.3786 0.0461 0.3445 0.04 Uiso 1 1 calc R . .
C51 C 0.4165(3) 0.0116(2) 0.29085(14) 0.0305(8) Uani 1 1 d . . .
H51 H 0.3528 -0.0005 0.2773 0.037 Uiso 1 1 calc R . .
C52 C 0.5505(3) 0.0867(2) 0.39002(13) 0.0334(9) Uani 1 1 d . . .
N53 N 0.6470(3) 0.10359(17) 0.40015(11) 0.0311(7) Uani 1 1 d . . .
C54 C 0.6748(3) 0.1344(2) 0.43636(13) 0.0329(9) Uani 1 1 d . . .
H54 H 0.7409 0.1468 0.4437 0.039 Uiso 1 1 calc R . .
C55 C 0.6102(3) 0.1488(2) 0.46350(14) 0.0379(10) Uani 1 1 d . . .
C56 C 0.5130(4) 0.1311(3) 0.45307(16) 0.0432(12) Uani 1 1 d . . .
H56 H 0.4681 0.1398 0.4715 0.052 Uiso 1 1 calc R . .
C57 C 0.4837(3) 0.1011(3) 0.41587(16) 0.0428(12) Uani 1 1 d . . .
H57 H 0.4171 0.09 0.4076 0.051 Uiso 1 1 calc R . .
C58 C 0.6513(4) 0.1815(2) 0.50412(14) 0.0375(10) Uani 1 1 d . . .
O59 O 0.5917(3) 0.17949(17) 0.53195(11) 0.0454(9) Uani 1 1 d . . .
H59 H 0.6166 0.197 0.5547 0.068 Uiso 1 1 calc R . .
O60 O 0.7280(3) 0.2055(2) 0.50900(12) 0.0533(11) Uani 1 1 d . . .
N61 N 0.5825(2) 0.24931(14) 0.20834(10) 0.0234(6) Uani 1 1 d . . .
H61 H 0.5879 0.2779 0.2262 0.028 Uiso 1 1 calc R . .
C62 C 0.6191(3) 0.19918(17) 0.22272(12) 0.0244(7) Uani 1 1 d . . .
O63 O 0.6032(2) 0.15628(12) 0.20165(10) 0.0304(6) Uani 1 1 d . . .
C64 C 0.6800(3) 0.19763(18) 0.26753(13) 0.0269(7) Uani 1 1 d . . .
C65 C 0.6751(3) 0.14826(17) 0.29028(12) 0.0244(7) Uani 1 1 d . . .
H65 H 0.6291 0.1208 0.2777 0.029 Uiso 1 1 calc R . .
N66 N 0.7323(2) 0.13767(14) 0.32909(10) 0.0231(6) Uani 1 1 d . . .
C67 C 0.7981(3) 0.17805(18) 0.34632(13) 0.0283(8) Uani 1 1 d . . .
C68 C 0.8026(3) 0.2291(2) 0.32684(15) 0.0348(9) Uani 1 1 d . . .
H68 H 0.8462 0.2571 0.3407 0.042 Uiso 1 1 calc R . .
C69 C 0.7421(3) 0.23933(19) 0.28634(15) 0.0320(8) Uani 1 1 d . . .
H69 H 0.7438 0.2742 0.2722 0.038 Uiso 1 1 calc R . .
C70 C 0.8671(3) 0.15939(18) 0.38607(13) 0.0305(8) Uani 1 1 d . . .
N71 N 0.8519(2) 0.10614(15) 0.39732(11) 0.0272(7) Uani 1 1 d . . .
C72 C 0.9170(3) 0.0838(2) 0.43070(13) 0.0302(8) Uani 1 1 d . . .
H72 H 0.9085 0.0462 0.4386 0.036 Uiso 1 1 calc R . .
C73 C 0.9963(4) 0.1140(2) 0.45402(15) 0.0366(10) Uani 1 1 d . . .
C74 C 1.0065(4) 0.1687(2) 0.44311(18) 0.0494(14) Uani 1 1 d . . .
H74 H 1.0579 0.1907 0.4591 0.059 Uiso 1 1 calc R . .
C75 C 0.9412(4) 0.1915(2) 0.40853(17) 0.0459(12) Uani 1 1 d . . .
H75 H 0.9478 0.2292 0.4004 0.055 Uiso 1 1 calc R . .
C76 C 1.0683(4) 0.0858(2) 0.48792(17) 0.0433(11) Uani 1 1 d . . .
O77 O 1.1358(4) 0.1097(2) 0.51011(18) 0.0770(18) Uani 1 1 d . . .
O78 O 1.0494(3) 0.03239(15) 0.49220(12) 0.0445(9) Uani 1 1 d . . .
H78 H 1.0992 0.0166 0.5066 0.067 Uiso 1 1 calc R . .
N79 N 0.9636(2) 0.01148(14) 0.20700(11) 0.0250(6) Uani 1 1 d . . .
H79 H 1.0157 -0.0016 0.2248 0.03 Uiso 1 1 calc R . .
C80 C 0.8810(3) 0.02148(16) 0.22183(13) 0.0254(7) Uani 1 1 d . . .
O81 O 0.8090(2) 0.04466(13) 0.20011(10) 0.0297(6) Uani 1 1 d . . .
C82 C 0.8787(3) 0.00297(16) 0.26732(13) 0.0248(7) Uani 1 1 d . . .
C83 C 0.8265(3) 0.03818(17) 0.29041(12) 0.0242(7) Uani 1 1 d . . .
H83 H 0.8024 0.0725 0.2775 0.029 Uiso 1 1 calc R . .
N84 N 0.8094(2) 0.02535(14) 0.32988(10) 0.0235(6) Uani 1 1 d . . .
C85 C 0.8451(3) -0.02410(17) 0.34807(13) 0.0274(8) Uani 1 1 d . . .
C86 C 0.9018(3) -0.05890(18) 0.32779(15) 0.0329(9) Uani 1 1 d . . .
H86 H 0.929 -0.0919 0.342 0.039 Uiso 1 1 calc R . .
C87 C 0.9193(3) -0.04581(17) 0.28673(15) 0.0310(8) Uani 1 1 d . . .
H87 H 0.9578 -0.0695 0.2724 0.037 Uiso 1 1 calc R . .
C88 C 0.8151(3) -0.03663(18) 0.38933(14) 0.0311(8) Uani 1 1 d . . .
N89 N 0.7546(3) 0.00237(16) 0.40143(11) 0.0286(7) Uani 1 1 d . . .
C90 C 0.7208(4) -0.0064(2) 0.43859(14) 0.0384(10) Uani 1 1 d . . .
H90 H 0.6754 0.0194 0.4465 0.046 Uiso 1 1 calc R . .
C91 C 0.7499(4) -0.0515(3) 0.46545(16) 0.0467(12) Uani 1 1 d . . .
C92 C 0.8125(5) -0.0909(3) 0.4537(2) 0.0527(14) Uani 1 1 d . . .
H92 H 0.8324 -0.1225 0.4714 0.063 Uiso 1 1 calc R . .
C93 C 0.8452(4) -0.0826(2) 0.41484(18) 0.0442(11) Uani 1 1 d . . .
H93 H 0.8886 -0.1088 0.4058 0.053 Uiso 1 1 calc R . .
C94 C 0.7083(5) -0.0565(4) 0.5063(2) 0.0644(19) Uani 1 1 d . . .
O95 O 0.7214(5) -0.1003(3) 0.52801(19) 0.092(2) Uani 1 1 d . . .
O96 O 0.6563(4) -0.0140(3) 0.51402(16) 0.0838(19) Uani 1 1 d . . .
S1A S 0.11643(6) 0.23039(3) 0.12317(3) 0.01984(17) Uani 1 1 d . . .
O1A O 0.0102(2) 0.22625(12) 0.10453(10) 0.0272(6) Uani 1 1 d . . .
O2A O 0.1553(2) 0.28363(11) 0.10877(9) 0.0231(5) Uani 1 1 d . . .
O3A O 0.1688(2) 0.18350(11) 0.10733(10) 0.0275(6) Uani 1 1 d . . .
O4A O 0.1327(2) 0.22982(12) 0.17059(9) 0.0265(6) Uani 1 1 d . . .
S1B S 1.17958(12) -0.09885(7) 0.26353(5) 0.0538(3) Uani 1 1 d D . .
O1B O 1.1032(2) -0.13922(14) 0.25192(14) 0.0454(9) Uani 1 1 d D . .
O2B O 1.1499(3) -0.0408(2) 0.2529(2) 0.0781(17) Uani 1 1 d D . .
O3B O 1.2004(5) -0.0987(3) 0.31162(18) 0.0815(16) Uani 1 1 d D . .
O4B O 1.2706(3) -0.11370(18) 0.2516(2) 0.0713(15) Uani 1 1 d D . .
O14A O 0.5476(6) 0.0039(4) 0.0695(2) 0.0447(17) Uani 0.5 1 d P A -1
O14B O 0.5343(8) 0.0529(6) 0.0617(3) 0.076(3) Uani 0.5 1 d P B -2
O15A O 0.3154(17) 0.0020(8) -0.0750(6) 0.130(9) Uani 0.5 1 d P C -3
O15B O 0.2616(11) -0.0186(6) -0.0835(3) 0.070(3) Uani 0.5 1 d P D -4
O16A O 0.578(4) -0.1036(18) 0.3779(15) 0.22(2) Uani 0.5 1 d P E -5
O16B O 0.5639(12) -0.0806(6) 0.3780(5) 0.068(3) Uani 0.5 1 d P F -6
O13A O 0.8065(8) -0.1870(4) 0.3075(3) 0.089(3) Uani 0.7 1 d P G -7
O13B O 0.808(3) -0.1935(17) 0.3405(15) 0.145(12) Uiso 0.3 1 d P H -8
O18 O -0.2154(11) 0.3280(6) -0.0192(3) 0.095(5) Uani 0.5 1 d P I -9
O19 O -0.0489(9) 0.3296(3) 0.2816(4) 0.100(5) Uani 0.5 1 d P J -10
O20 O 0.3754(12) 0.1342(6) 0.0140(4) 0.098(5) Uani 0.5 1 d P K -11
O21 O 0.2973(11) 0.1923(6) -0.0054(5) 0.092(4) Uani 0.5 1 d P L -12
O22 O 0.6554(12) -0.2200(6) 0.5012(6) 0.107(5) Uani 0.5 1 d P M -13
O23 O 1.0644(11) 0.0623(6) 0.3675(5) 0.088(4) Uiso 0.5 1 d P N -14
O24A O 0.3952(9) 0.1643(5) -0.0718(4) 0.072(3) Uiso 0.5 1 d P O -15
O24B O 0.3142(18) 0.1806(10) -0.0907(8) 0.145(7) Uiso 0.5 1 d P P -16
O25 O 0.5697(12) 0.2335(7) 0.3713(6) 0.107(5) Uiso 0.5 1 d P Q -17
O26 O 1.0071(14) -0.1944(7) 0.3060(6) 0.112(5) Uiso 0.5 1 d P R -18
O27A O 0.5870(10) -0.1748(6) 0.4318(4) 0.085(3) Uiso 0.5 1 d P S -19
O28B O 0.6245(14) -0.2021(8) 0.4115(6) 0.113(5) Uiso 0.5 1 d P T -20
O29 O 0.5594(12) 0.1482(7) 0.0644(5) 0.103(4) Uiso 0.5 1 d P U -21
O30 O 0.8024(17) -0.2415(9) 0.3871(8) 0.133(6) Uiso 0.5 1 d P V -22
O31 O 1.1705(14) 0.0418(8) 0.3093(6) 0.115(5) Uiso 0.5 1 d P W -23
O32 O 0.2579(14) 0.2398(8) -0.0676(6) 0.118(5) Uiso 0.5 1 d P X -24
O33 O 0.2361(17) 0.1403(10) 0.4011(8) 0.144(7) Uiso 0.5 1 d P Y -25
O36 O 0.662(2) -0.2249(11) 0.3739(9) 0.086(7) Uiso 0.25 1 d P Z -26
O35 O 1.087(2) -0.0374(12) 0.4146(9) 0.091(7) Uiso 0.25 1 d P A -27
O1 O 0.6220(4) 0.0658(2) 0.14058(14) 0.0643(13) Uani 1 1 d . B -28
O2 O 0.6475(3) -0.10904(17) 0.30275(17) 0.0596(11) Uani 1 1 d . C -29
O3 O 1.1851(3) -0.02607(17) 0.53375(14) 0.0505(9) Uani 1 1 d . D -30
O4 O 0.4960(5) 0.2963(3) 0.45407(18) 0.0766(15) Uani 1 1 d . E -31
O5 O 0.1815(5) 0.2311(3) 0.26347(18) 0.0808(16) Uani 1 1 d . F -32
O6 O 0.9774(4) 0.1292(2) 0.29419(19) 0.0746(14) Uani 1 1 d . G -33
O7 O 0.4642(4) 0.1772(3) 0.2977(2) 0.0853(18) Uani 1 1 d . H -34
O8 O 0.3657(5) 0.0183(5) 0.0127(2) 0.116(3) Uani 1 1 d . I -35
O9 O 0.1590(8) 0.1379(2) 0.02686(18) 0.106(3) Uani 1 1 d . J -36
O10 O 0.2795(5) 0.1456(3) 0.3152(3) 0.110(3) Uani 1 1 d . K -37
O11 O -0.1185(5) 0.2375(4) 0.02313(19) 0.107(3) Uani 1 1 d . L -38
O12 O 0.0394(6) 0.2386(3) 0.3150(4) 0.127(4) Uani 1 1 d . M -39
O13 O 1.3599(8) -0.0765(4) 0.3747(3) 0.124(3) Uani 1 1 d . N -40
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N84 Fe N53 171.35(15) . . ?
N84 Fe N48 93.53(14) . . ?
N53 Fe N48 81.18(14) . . ?
N84 Fe N66 95.10(14) . . ?
N53 Fe N66 92.12(15) . . ?
N48 Fe N66 94.08(14) . . ?
N84 Fe N71 92.54(14) . . ?
N53 Fe N71 93.32(15) . . ?
N48 Fe N71 172.39(16) . . ?
N66 Fe N71 80.79(14) . . ?
N84 Fe N89 80.96(14) . . ?
N53 Fe N89 92.44(16) . . ?
N48 Fe N89 93.14(14) . . ?
N66 Fe N89 171.97(14) . . ?
N71 Fe N89 92.35(15) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 C42 120.7(3) . . ?
C2 C1 C42 120.7(3) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 C7 121.2(4) . . ?
C4 C5 C7 119.7(4) . . ?
C5 C6 C1 121.2(4) . . ?
C5 C6 N43 118.5(3) . . ?
C1 C6 N43 120.3(3) . . ?
N8 C7 C5 111.4(3) . . ?
N8 C7 H7A 109.3 . . ?
C5 C7 H7A 109.3 . . ?
N8 C7 H7B 109.3 . . ?
C5 C7 H7B 109.3 . . ?
H7A C7 H7B 108 . . ?
C9 N8 C13 109.0(3) . . ?
C9 N8 C7 110.3(3) . . ?
C13 N8 C7 111.8(3) . . ?
N8 C9 C10 110.2(3) . . ?
N8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N11 C10 C9 110.1(3) . . ?
N11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C10 N11 C14 110.3(3) . . ?
C10 N11 C12 109.0(3) . . ?
C14 N11 C12 114.5(3) . . ?
C10 N11 H11 107.6 . . ?
C14 N11 H11 107.6 . . ?
C12 N11 H11 107.6 . . ?
C13 C12 N11 109.2(3) . . ?
C13 C12 H12A 109.8 . . ?
N11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
N11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N8 C13 C12 110.7(3) . . ?
N8 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
N8 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 N11 114.5(3) . . ?
C15 C14 H14A 108.6 . . ?
N11 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
N11 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 118.5(4) . . ?
C16 C15 C14 121.5(3) . . ?
C20 C15 C14 119.9(3) . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 C21 120.0(4) . . ?
C18 C19 C21 120.6(4) . . ?
C19 C20 C15 120.9(4) . . ?
C19 C20 N61 118.6(3) . . ?
C15 C20 N61 120.5(3) . . ?
N22 C21 C19 110.5(3) . . ?
N22 C21 H21A 109.5 . . ?
C19 C21 H21A 109.5 . . ?
N22 C21 H21B 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C27 N22 C21 112.9(3) . . ?
C27 N22 C23 109.2(3) . . ?
C21 N22 C23 109.8(3) . . ?
N22 C23 C24 110.2(3) . . ?
N22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N25 C24 C23 110.4(3) . . ?
N25 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
N25 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C24 N25 C26 108.8(3) . . ?
C24 N25 C28 109.4(3) . . ?
C26 N25 C28 114.2(3) . . ?
C24 N25 H25 108.1 . . ?
C26 N25 H25 108.1 . . ?
C28 N25 H25 108.1 . . ?
N25 C26 C27 108.8(3) . . ?
N25 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
N25 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
N22 C27 C26 110.8(3) . . ?
N22 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
N22 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N25 C28 C29 113.8(3) . . ?
N25 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
N25 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C34 C29 C30 119.0(4) . . ?
C34 C29 C28 119.5(3) . . ?
C30 C29 C28 121.5(3) . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120 . . ?
C32 C31 H31 120 . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 H32 120 . . ?
C31 C32 H32 120 . . ?
C34 C33 C32 118.8(4) . . ?
C34 C33 C35 120.7(4) . . ?
C32 C33 C35 120.5(4) . . ?
C29 C34 C33 121.5(4) . . ?
C29 C34 N79 120.5(3) . . ?
C33 C34 N79 118.0(4) . . ?
N36 C35 C33 110.8(3) . . ?
N36 C35 H35A 109.5 . . ?
C33 C35 H35A 109.5 . . ?
N36 C35 H35B 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C41 N36 C37 108.8(3) . . ?
C41 N36 C35 112.2(3) . . ?
C37 N36 C35 110.6(3) . . ?
N36 C37 C38 110.7(3) . . ?
N36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
N36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
N39 C38 C37 109.5(3) . . ?
N39 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
N39 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C42 N39 C38 110.0(3) . . ?
C42 N39 C40 114.1(3) . . ?
C38 N39 C40 109.2(3) . . ?
C42 N39 H39 107.8 . . ?
C38 N39 H39 107.8 . . ?
C40 N39 H39 107.8 . . ?
N39 C40 C41 109.8(3) . . ?
N39 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
N39 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
N36 C41 C40 110.7(3) . . ?
N36 C41 H41A 109.5 . . ?
C40 C41 H41A 109.5 . . ?
N36 C41 H41B 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N39 C42 C1 113.6(3) . . ?
N39 C42 H42A 108.8 . . ?
C1 C42 H42A 108.8 . . ?
N39 C42 H42B 108.8 . . ?
C1 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C44 N43 C6 120.1(3) . . ?
C44 N43 H43 120 . . ?
C6 N43 H43 120 . . ?
O45 C44 N43 123.1(3) . . ?
O45 C44 C46 118.8(3) . . ?
N43 C44 C46 118.1(3) . . ?
C47 C46 C51 118.9(4) . . ?
C47 C46 C44 116.4(3) . . ?
C51 C46 C44 124.6(4) . . ?
N48 C47 C46 124.2(4) . . ?
N48 C47 H47 117.9 . . ?
C46 C47 H47 117.9 . . ?
C47 N48 C49 116.4(3) . . ?
C47 N48 Fe 127.3(3) . . ?
C49 N48 Fe 116.2(3) . . ?
N48 C49 C50 123.1(4) . . ?
N48 C49 C52 113.0(4) . . ?
C50 C49 C52 123.8(4) . . ?
C51 C50 C49 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C46 118.1(4) . . ?
C50 C51 H51 120.9 . . ?
C46 C51 H51 120.9 . . ?
N53 C52 C57 121.5(4) . . ?
N53 C52 C49 113.9(4) . . ?
C57 C52 C49 124.6(4) . . ?
C54 N53 C52 117.6(4) . . ?
C54 N53 Fe 126.8(3) . . ?
C52 N53 Fe 114.9(3) . . ?
N53 C54 C55 122.4(4) . . ?
N53 C54 H54 118.8 . . ?
C55 C54 H54 118.8 . . ?
C54 C55 C56 119.4(4) . . ?
C54 C55 C58 117.4(4) . . ?
C56 C55 C58 123.2(4) . . ?
C57 C56 C55 118.5(4) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C56 C57 C52 120.5(4) . . ?
C56 C57 H57 119.7 . . ?
C52 C57 H57 119.7 . . ?
O60 C58 O59 126.4(4) . . ?
O60 C58 C55 122.8(4) . . ?
O59 C58 C55 110.8(4) . . ?
C58 O59 H59 109.5 . . ?
C62 N61 C20 119.6(3) . . ?
C62 N61 H61 120.2 . . ?
C20 N61 H61 120.2 . . ?
O63 C62 N61 123.8(3) . . ?
O63 C62 C64 119.8(4) . . ?
N61 C62 C64 116.4(3) . . ?
C69 C64 C65 119.3(4) . . ?
C69 C64 C62 125.3(4) . . ?
C65 C64 C62 115.3(4) . . ?
N66 C65 C64 123.1(4) . . ?
N66 C65 H65 118.5 . . ?
C64 C65 H65 118.5 . . ?
C65 N66 C67 117.1(3) . . ?
C65 N66 Fe 127.1(3) . . ?
C67 N66 Fe 115.8(3) . . ?
N66 C67 C68 122.8(4) . . ?
N66 C67 C70 112.9(4) . . ?
C68 C67 C70 124.2(4) . . ?
C67 C68 C69 119.1(4) . . ?
C67 C68 H68 120.5 . . ?
C69 C68 H68 120.5 . . ?
C64 C69 C68 118.4(4) . . ?
C64 C69 H69 120.8 . . ?
C68 C69 H69 120.8 . . ?
N71 C70 C75 122.6(4) . . ?
N71 C70 C67 113.3(4) . . ?
C75 C70 C67 124.1(4) . . ?
C72 N71 C70 117.4(4) . . ?
C72 N71 Fe 126.5(3) . . ?
C70 N71 Fe 116.1(3) . . ?
N71 C72 C73 122.6(4) . . ?
N71 C72 H72 118.7 . . ?
C73 C72 H72 118.7 . . ?
C74 C73 C72 118.4(4) . . ?
C74 C73 C76 122.1(4) . . ?
C72 C73 C76 119.5(4) . . ?
C73 C74 C75 119.4(4) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C70 C75 C74 119.6(5) . . ?
C70 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
O77 C76 O78 123.6(4) . . ?
O77 C76 C73 122.9(5) . . ?
O78 C76 C73 113.5(4) . . ?
C76 O78 H78 109.5 . . ?
C80 N79 C34 120.1(3) . . ?
C80 N79 H79 120 . . ?
C34 N79 H79 120 . . ?
O81 C80 N79 123.4(4) . . ?
O81 C80 C82 119.7(4) . . ?
N79 C80 C82 116.9(4) . . ?
C87 C82 C83 119.4(4) . . ?
C87 C82 C80 125.8(4) . . ?
C83 C82 C80 114.7(3) . . ?
N84 C83 C82 122.6(4) . . ?
N84 C83 H83 118.7 . . ?
C82 C83 H83 118.7 . . ?
C83 N84 C85 118.0(3) . . ?
C83 N84 Fe 126.3(3) . . ?
C85 N84 Fe 115.7(3) . . ?
N84 C85 C86 121.8(4) . . ?
N84 C85 C88 113.8(4) . . ?
C86 C85 C88 124.4(4) . . ?
C85 C86 C87 120.3(4) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 H86 119.9 . . ?
C86 C87 C82 117.9(4) . . ?
C86 C87 H87 121.1 . . ?
C82 C87 H87 121.1 . . ?
N89 C88 C93 121.7(4) . . ?
N89 C88 C85 113.6(4) . . ?
C93 C88 C85 124.7(4) . . ?
C90 N89 C88 117.9(4) . . ?
C90 N89 Fe 126.4(4) . . ?
C88 N89 Fe 115.5(3) . . ?
N89 C90 C91 122.4(5) . . ?
N89 C90 H90 118.8 . . ?
C91 C90 H90 118.8 . . ?
C90 C91 C92 120.0(5) . . ?
C90 C91 C94 117.6(6) . . ?
C92 C91 C94 122.3(6) . . ?
C91 C92 C93 117.6(5) . . ?
C91 C92 H92 121.2 . . ?
C93 C92 H92 121.2 . . ?
C88 C93 C92 120.4(5) . . ?
C88 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
O95 C94 O96 126.1(6) . . ?
O95 C94 C91 119.4(8) . . ?
O96 C94 C91 114.4(6) . . ?
O4A S1A O3A 110.17(17) . . ?
O4A S1A O1A 110.30(17) . . ?
O3A S1A O1A 109.52(17) . . ?
O4A S1A O2A 108.76(16) . . ?
O3A S1A O2A 108.79(17) . . ?
O1A S1A O2A 109.27(16) . . ?
O4B S1B O1B 114.4(3) . . ?
O4B S1B O2B 113.6(3) . . ?
O1B S1B O2B 115.0(3) . . ?
O4B S1B O3B 104.9(4) . . ?
O1B S1B O3B 104.5(3) . . ?
O2B S1B O3B 102.6(4) . . ?
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
Fe N84 1.963(3) . ?
Fe N53 1.967(4) . ?
Fe N48 1.968(3) . ?
Fe N66 1.968(3) . ?
Fe N71 1.971(3) . ?
Fe N89 1.979(4) . ?
C1 C6 1.397(5) . ?
C1 C2 1.404(5) . ?
C1 C42 1.511(5) . ?
C2 C3 1.381(6) . ?
C2 H2 0.95 . ?
C3 C4 1.383(6) . ?
C3 H3 0.95 . ?
C4 C5 1.411(6) . ?
C4 H4 0.95 . ?
C5 C6 1.391(5) . ?
C5 C7 1.508(5) . ?
C6 N43 1.425(5) . ?
C7 N8 1.473(5) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
N8 C9 1.465(5) . ?
N8 C13 1.469(5) . ?
C9 C10 1.516(5) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 N11 1.501(5) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
N11 C14 1.510(5) . ?
N11 C12 1.511(5) . ?
N11 H11 0.93 . ?
C12 C13 1.506(5) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.504(5) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.388(5) . ?
C15 C20 1.410(5) . ?
C16 C17 1.393(6) . ?
C16 H16 0.95 . ?
C17 C18 1.398(6) . ?
C17 H17 0.95 . ?
C18 C19 1.389(6) . ?
C18 H18 0.95 . ?
C19 C20 1.386(6) . ?
C19 C21 1.527(5) . ?
C20 N61 1.436(5) . ?
C21 N22 1.465(5) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
N22 C27 1.449(5) . ?
N22 C23 1.475(5) . ?
C23 C24 1.508(5) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 N25 1.501(5) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
N25 C26 1.512(5) . ?
N25 C28 1.515(5) . ?
N25 H25 0.93 . ?
C26 C27 1.519(6) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.517(5) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C34 1.391(5) . ?
C29 C30 1.399(6) . ?
C30 C31 1.373(6) . ?
C30 H30 0.95 . ?
C31 C32 1.411(6) . ?
C31 H31 0.95 . ?
C32 C33 1.402(6) . ?
C32 H32 0.95 . ?
C33 C34 1.392(5) . ?
C33 C35 1.504(6) . ?
C34 N79 1.430(5) . ?
C35 N36 1.475(5) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
N36 C41 1.457(5) . ?
N36 C37 1.466(5) . ?
C37 C38 1.516(5) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 N39 1.507(5) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
N39 C42 1.506(5) . ?
N39 C40 1.512(5) . ?
N39 H39 0.93 . ?
C40 C41 1.517(6) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
N43 C44 1.344(5) . ?
N43 H43 0.88 . ?
C44 O45 1.236(5) . ?
C44 C46 1.494(5) . ?
C46 C47 1.382(5) . ?
C46 C51 1.392(6) . ?
C47 N48 1.324(5) . ?
C47 H47 0.95 . ?
N48 C49 1.364(5) . ?
C49 C50 1.384(6) . ?
C49 C52 1.468(6) . ?
C50 C51 1.378(6) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
C52 N53 1.378(5) . ?
C52 C57 1.386(6) . ?
N53 C54 1.346(5) . ?
C54 C55 1.392(6) . ?
C54 H54 0.95 . ?
C55 C56 1.393(7) . ?
C55 C58 1.509(6) . ?
C56 C57 1.362(7) . ?
C56 H56 0.95 . ?
C57 H57 0.95 . ?
C58 O60 1.195(6) . ?
C58 O59 1.312(6) . ?
O59 H59 0.84 . ?
N61 C62 1.350(5) . ?
N61 H61 0.88 . ?
C62 O63 1.220(5) . ?
C62 C64 1.492(5) . ?
C64 C69 1.377(6) . ?
C64 C65 1.391(6) . ?
C65 N66 1.341(5) . ?
C65 H65 0.95 . ?
N66 C67 1.369(5) . ?
C67 C68 1.377(6) . ?
C67 C70 1.485(6) . ?
C68 C69 1.400(6) . ?
C68 H68 0.95 . ?
C69 H69 0.95 . ?
C70 N71 1.354(6) . ?
C70 C75 1.367(6) . ?
N71 C72 1.352(5) . ?
C72 C73 1.401(6) . ?
C72 H72 0.95 . ?
C73 C74 1.371(7) . ?
C73 C76 1.474(6) . ?
C74 C75 1.383(7) . ?
C74 H74 0.95 . ?
C75 H75 0.95 . ?
C76 O77 1.199(6) . ?
C76 O78 1.323(6) . ?
O78 H78 0.84 . ?
N79 C80 1.340(5) . ?
N79 H79 0.88 . ?
C80 O81 1.229(5) . ?
C80 C82 1.497(5) . ?
C82 C87 1.388(6) . ?
C82 C83 1.402(5) . ?
C83 N84 1.337(5) . ?
C83 H83 0.95 . ?
N84 C85 1.368(5) . ?
C85 C86 1.384(6) . ?
C85 C88 1.462(6) . ?
C86 C87 1.388(6) . ?
C86 H86 0.95 . ?
C87 H87 0.95 . ?
C88 N89 1.360(6) . ?
C88 C93 1.380(7) . ?
N89 C90 1.351(6) . ?
C90 C91 1.382(8) . ?
C90 H90 0.95 . ?
C91 C92 1.384(9) . ?
C91 C94 1.504(8) . ?
C92 C93 1.391(8) . ?
C92 H92 0.95 . ?
C93 H93 0.95 . ?
C94 O95 1.245(10) . ?
C94 O96 1.301(11) . ?
S1A O4A 1.457(3) . ?
S1A O3A 1.477(3) . ?
S1A O1A 1.482(3) . ?
S1A O2A 1.492(3) . ?
S1B O4B 1.430(5) . ?
S1B O1B 1.431(4) . ?
S1B O2B 1.474(5) . ?
S1B O3B 1.476(6) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.1(6) . . . . ?
C42 C1 C2 C3 178.3(4) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C3 C4 C5 C7 176.9(4) . . . . ?
C4 C5 C6 C1 3.3(6) . . . . ?
C7 C5 C6 C1 -175.2(3) . . . . ?
C4 C5 C6 N43 -177.5(3) . . . . ?
C7 C5 C6 N43 4.0(5) . . . . ?
C2 C1 C6 C5 -2.4(6) . . . . ?
C42 C1 C6 C5 179.2(3) . . . . ?
C2 C1 C6 N43 178.3(3) . . . . ?
C42 C1 C6 N43 0.0(5) . . . . ?
C6 C5 C7 N8 60.9(5) . . . . ?
C4 C5 C7 N8 -117.6(4) . . . . ?
C5 C7 N8 C9 -176.7(3) . . . . ?
C5 C7 N8 C13 61.8(4) . . . . ?
C13 N8 C9 C10 -60.5(4) . . . . ?
C7 N8 C9 C10 176.3(3) . . . . ?
N8 C9 C10 N11 59.4(4) . . . . ?
C9 C10 N11 C14 176.1(3) . . . . ?
C9 C10 N11 C12 -57.3(4) . . . . ?
C10 N11 C12 C13 57.5(4) . . . . ?
C14 N11 C12 C13 -178.4(3) . . . . ?
C9 N8 C13 C12 61.5(4) . . . . ?
C7 N8 C13 C12 -176.2(3) . . . . ?
N11 C12 C13 N8 -60.2(4) . . . . ?
C10 N11 C14 C15 172.8(3) . . . . ?
C12 N11 C14 C15 49.4(4) . . . . ?
N11 C14 C15 C16 52.7(5) . . . . ?
N11 C14 C15 C20 -131.4(3) . . . . ?
C20 C15 C16 C17 1.7(6) . . . . ?
C14 C15 C16 C17 177.7(4) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 C20 -1.3(6) . . . . ?
C17 C18 C19 C21 176.7(4) . . . . ?
C18 C19 C20 C15 3.5(6) . . . . ?
C21 C19 C20 C15 -174.5(3) . . . . ?
C18 C19 C20 N61 -176.5(3) . . . . ?
C21 C19 C20 N61 5.5(5) . . . . ?
C16 C15 C20 C19 -3.7(5) . . . . ?
C14 C15 C20 C19 -179.7(3) . . . . ?
C16 C15 C20 N61 176.2(3) . . . . ?
C14 C15 C20 N61 0.2(5) . . . . ?
C20 C19 C21 N22 61.7(5) . . . . ?
C18 C19 C21 N22 -116.4(4) . . . . ?
C19 C21 N22 C27 62.6(4) . . . . ?
C19 C21 N22 C23 -175.3(3) . . . . ?
C27 N22 C23 C24 -60.1(4) . . . . ?
C21 N22 C23 C24 175.6(3) . . . . ?
N22 C23 C24 N25 58.8(4) . . . . ?
C23 C24 N25 C26 -57.5(4) . . . . ?
C23 C24 N25 C28 177.1(3) . . . . ?
C24 N25 C26 C27 57.5(4) . . . . ?
C28 N25 C26 C27 -179.9(3) . . . . ?
C21 N22 C27 C26 -176.0(3) . . . . ?
C23 N22 C27 C26 61.6(4) . . . . ?
N25 C26 C27 N22 -60.8(4) . . . . ?
C24 N25 C28 C29 172.5(3) . . . . ?
C26 N25 C28 C29 50.3(4) . . . . ?
N25 C28 C29 C34 -135.0(4) . . . . ?
N25 C28 C29 C30 46.7(5) . . . . ?
C34 C29 C30 C31 0.7(6) . . . . ?
C28 C29 C30 C31 179.1(4) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 C34 -1.9(6) . . . . ?
C31 C32 C33 C35 176.4(4) . . . . ?
C30 C29 C34 C33 -2.7(6) . . . . ?
C28 C29 C34 C33 178.9(3) . . . . ?
C30 C29 C34 N79 179.3(3) . . . . ?
C28 C29 C34 N79 0.9(5) . . . . ?
C32 C33 C34 C29 3.3(6) . . . . ?
C35 C33 C34 C29 -175.1(4) . . . . ?
C32 C33 C34 N79 -178.6(4) . . . . ?
C35 C33 C34 N79 3.0(5) . . . . ?
C34 C33 C35 N36 62.0(5) . . . . ?
C32 C33 C35 N36 -116.3(4) . . . . ?
C33 C35 N36 C41 61.5(4) . . . . ?
C33 C35 N36 C37 -176.8(3) . . . . ?
C41 N36 C37 C38 -61.8(4) . . . . ?
C35 N36 C37 C38 174.5(3) . . . . ?
N36 C37 C38 N39 59.9(4) . . . . ?
C37 C38 N39 C42 177.6(3) . . . . ?
C37 C38 N39 C40 -56.5(4) . . . . ?
C42 N39 C40 C41 179.8(3) . . . . ?
C38 N39 C40 C41 56.2(4) . . . . ?
C37 N36 C41 C40 61.3(4) . . . . ?
C35 N36 C41 C40 -176.0(3) . . . . ?
N39 C40 C41 N36 -59.3(4) . . . . ?
C38 N39 C42 C1 172.7(3) . . . . ?
C40 N39 C42 C1 49.6(4) . . . . ?
C6 C1 C42 N39 -133.3(4) . . . . ?
C2 C1 C42 N39 48.4(5) . . . . ?
C5 C6 N43 C44 -103.0(4) . . . . ?
C1 C6 N43 C44 76.3(5) . . . . ?
C6 N43 C44 O45 -9.0(6) . . . . ?
C6 N43 C44 C46 172.3(3) . . . . ?
O45 C44 C46 C47 -32.1(6) . . . . ?
N43 C44 C46 C47 146.7(4) . . . . ?
O45 C44 C46 C51 144.4(4) . . . . ?
N43 C44 C46 C51 -36.8(6) . . . . ?
C51 C46 C47 N48 -1.9(6) . . . . ?
C44 C46 C47 N48 174.9(4) . . . . ?
C46 C47 N48 C49 -1.4(6) . . . . ?
C46 C47 N48 Fe -177.2(3) . . . . ?
N84 Fe N48 C47 -17.1(4) . . . . ?
N53 Fe N48 C47 169.8(4) . . . . ?
N66 Fe N48 C47 78.3(4) . . . . ?
N71 Fe N48 C47 125.6(10) . . . . ?
N89 Fe N48 C47 -98.2(4) . . . . ?
N84 Fe N48 C49 167.0(3) . . . . ?
N53 Fe N48 C49 -6.1(3) . . . . ?
N66 Fe N48 C49 -97.6(3) . . . . ?
N71 Fe N48 C49 -50.2(12) . . . . ?
N89 Fe N48 C49 85.9(3) . . . . ?
C47 N48 C49 C50 3.2(7) . . . . ?
Fe N48 C49 C50 179.6(4) . . . . ?
C47 N48 C49 C52 -173.9(4) . . . . ?
Fe N48 C49 C52 2.4(5) . . . . ?
N48 C49 C50 C51 -1.8(8) . . . . ?
C52 C49 C50 C51 175.0(5) . . . . ?
C49 C50 C51 C46 -1.5(7) . . . . ?
C47 C46 C51 C50 3.2(7) . . . . ?
C44 C46 C51 C50 -173.2(4) . . . . ?
N48 C49 C52 N53 4.9(6) . . . . ?
C50 C49 C52 N53 -172.2(5) . . . . ?
N48 C49 C52 C57 -176.5(5) . . . . ?
C50 C49 C52 C57 6.3(8) . . . . ?
C57 C52 N53 C54 0.4(7) . . . . ?
C49 C52 N53 C54 179.0(4) . . . . ?
C57 C52 N53 Fe 171.4(4) . . . . ?
C49 C52 N53 Fe -10.0(5) . . . . ?
N84 Fe N53 C54 126.1(9) . . . . ?
N48 Fe N53 C54 178.9(4) . . . . ?
N66 Fe N53 C54 -87.3(4) . . . . ?
N71 Fe N53 C54 -6.4(4) . . . . ?
N89 Fe N53 C54 86.1(4) . . . . ?
N84 Fe N53 C52 -43.9(11) . . . . ?
N48 Fe N53 C52 8.8(3) . . . . ?
N66 Fe N53 C52 102.6(3) . . . . ?
N71 Fe N53 C52 -176.5(3) . . . . ?
N89 Fe N53 C52 -84.0(3) . . . . ?
C52 N53 C54 C55 0.8(7) . . . . ?
Fe N53 C54 C55 -169.0(4) . . . . ?
N53 C54 C55 C56 -0.3(8) . . . . ?
N53 C54 C55 C58 177.6(5) . . . . ?
C54 C55 C56 C57 -1.4(9) . . . . ?
C58 C55 C56 C57 -179.1(6) . . . . ?
C55 C56 C57 C52 2.6(9) . . . . ?
N53 C52 C57 C56 -2.2(9) . . . . ?
C49 C52 C57 C56 179.4(5) . . . . ?
C54 C55 C58 O60 16.8(8) . . . . ?
C56 C55 C58 O60 -165.4(6) . . . . ?
C54 C55 C58 O59 -163.2(5) . . . . ?
C56 C55 C58 O59 14.6(8) . . . . ?
C19 C20 N61 C62 -102.9(4) . . . . ?
C15 C20 N61 C62 77.1(5) . . . . ?
C20 N61 C62 O63 -10.1(6) . . . . ?
C20 N61 C62 C64 171.5(3) . . . . ?
O63 C62 C64 C69 146.6(4) . . . . ?
N61 C62 C64 C69 -35.0(6) . . . . ?
O63 C62 C64 C65 -30.3(5) . . . . ?
N61 C62 C64 C65 148.2(4) . . . . ?
C69 C64 C65 N66 -3.9(6) . . . . ?
C62 C64 C65 N66 173.2(3) . . . . ?
C64 C65 N66 C67 -0.1(6) . . . . ?
C64 C65 N66 Fe -179.6(3) . . . . ?
N84 Fe N66 C65 78.4(3) . . . . ?
N53 Fe N66 C65 -96.8(3) . . . . ?
N48 Fe N66 C65 -15.5(3) . . . . ?
N71 Fe N66 C65 170.1(3) . . . . ?
N89 Fe N66 C65 138.6(10) . . . . ?
N84 Fe N66 C67 -101.2(3) . . . . ?
N53 Fe N66 C67 83.6(3) . . . . ?
N48 Fe N66 C67 164.9(3) . . . . ?
N71 Fe N66 C67 -9.4(3) . . . . ?
N89 Fe N66 C67 -41.0(12) . . . . ?
C65 N66 C67 C68 4.2(6) . . . . ?
Fe N66 C67 C68 -176.2(4) . . . . ?
C65 N66 C67 C70 -172.0(3) . . . . ?
Fe N66 C67 C70 7.6(4) . . . . ?
N66 C67 C68 C69 -4.2(7) . . . . ?
C70 C67 C68 C69 171.5(4) . . . . ?
C65 C64 C69 C68 3.7(6) . . . . ?
C62 C64 C69 C68 -173.0(4) . . . . ?
C67 C68 C69 C64 0.1(7) . . . . ?
N66 C67 C70 N71 0.3(5) . . . . ?
C68 C67 C70 N71 -175.7(4) . . . . ?
N66 C67 C70 C75 178.1(5) . . . . ?
C68 C67 C70 C75 2.0(8) . . . . ?
C75 C70 N71 C72 -3.8(7) . . . . ?
C67 C70 N71 C72 174.0(4) . . . . ?
C75 C70 N71 Fe 174.1(4) . . . . ?
C67 C70 N71 Fe -8.2(5) . . . . ?
N84 Fe N71 C72 -77.9(4) . . . . ?
N53 Fe N71 C72 95.7(4) . . . . ?
N48 Fe N71 C72 139.3(10) . . . . ?
N66 Fe N71 C72 -172.7(4) . . . . ?
N89 Fe N71 C72 3.1(4) . . . . ?
N84 Fe N71 C70 104.4(3) . . . . ?
N53 Fe N71 C70 -81.9(3) . . . . ?
N48 Fe N71 C70 -38.4(12) . . . . ?
N66 Fe N71 C70 9.7(3) . . . . ?
N89 Fe N71 C70 -174.5(3) . . . . ?
C70 N71 C72 C73 1.5(6) . . . . ?
Fe N71 C72 C73 -176.1(4) . . . . ?
N71 C72 C73 C74 1.7(8) . . . . ?
N71 C72 C73 C76 -175.6(5) . . . . ?
C72 C73 C74 C75 -2.7(9) . . . . ?
C76 C73 C74 C75 174.5(6) . . . . ?
N71 C70 C75 C74 2.8(9) . . . . ?
C67 C70 C75 C74 -174.7(5) . . . . ?
C73 C74 C75 C70 0.6(10) . . . . ?
C74 C73 C76 O77 5.6(10) . . . . ?
C72 C73 C76 O77 -177.2(6) . . . . ?
C74 C73 C76 O78 -176.3(6) . . . . ?
C72 C73 C76 O78 0.9(8) . . . . ?
C29 C34 N79 C80 75.7(5) . . . . ?
C33 C34 N79 C80 -102.4(4) . . . . ?
C34 N79 C80 O81 -7.3(6) . . . . ?
C34 N79 C80 C82 172.7(3) . . . . ?
O81 C80 C82 C87 141.7(4) . . . . ?
N79 C80 C82 C87 -38.3(6) . . . . ?
O81 C80 C82 C83 -35.5(5) . . . . ?
N79 C80 C82 C83 144.5(4) . . . . ?
C87 C82 C83 N84 -3.7(6) . . . . ?
C80 C82 C83 N84 173.7(4) . . . . ?
C82 C83 N84 C85 0.3(6) . . . . ?
C82 C83 N84 Fe -177.5(3) . . . . ?
N53 Fe N84 C83 132.0(9) . . . . ?
N48 Fe N84 C83 80.0(3) . . . . ?
N66 Fe N84 C83 -14.4(3) . . . . ?
N71 Fe N84 C83 -95.4(3) . . . . ?
N89 Fe N84 C83 172.7(3) . . . . ?
N53 Fe N84 C85 -45.8(11) . . . . ?
N48 Fe N84 C85 -97.8(3) . . . . ?
N66 Fe N84 C85 167.8(3) . . . . ?
N71 Fe N84 C85 86.8(3) . . . . ?
N89 Fe N84 C85 -5.2(3) . . . . ?
C83 N84 C85 C86 3.5(6) . . . . ?
Fe N84 C85 C86 -178.5(3) . . . . ?
C83 N84 C85 C88 -174.7(3) . . . . ?
Fe N84 C85 C88 3.3(4) . . . . ?
N84 C85 C86 C87 -3.9(7) . . . . ?
C88 C85 C86 C87 174.2(4) . . . . ?
C85 C86 C87 C82 0.4(7) . . . . ?
C83 C82 C87 C86 3.2(6) . . . . ?
C80 C82 C87 C86 -173.8(4) . . . . ?
N84 C85 C88 N89 2.0(5) . . . . ?
C86 C85 C88 N89 -176.2(4) . . . . ?
N84 C85 C88 C93 -176.9(5) . . . . ?
C86 C85 C88 C93 4.9(7) . . . . ?
C93 C88 N89 C90 -2.9(7) . . . . ?
C85 C88 N89 C90 178.2(4) . . . . ?
C93 C88 N89 Fe 172.6(4) . . . . ?
C85 C88 N89 Fe -6.3(5) . . . . ?
N84 Fe N89 C90 -178.6(4) . . . . ?
N53 Fe N89 C90 -4.2(4) . . . . ?
N48 Fe N89 C90 -85.5(4) . . . . ?
N66 Fe N89 C90 120.3(10) . . . . ?
N71 Fe N89 C90 89.2(4) . . . . ?
N84 Fe N89 C88 6.3(3) . . . . ?
N53 Fe N89 C88 -179.3(3) . . . . ?
N48 Fe N89 C88 99.4(3) . . . . ?
N66 Fe N89 C88 -54.7(12) . . . . ?
N71 Fe N89 C88 -85.9(3) . . . . ?
C88 N89 C90 C91 3.7(7) . . . . ?
Fe N89 C90 C91 -171.2(4) . . . . ?
N89 C90 C91 C92 -2.9(8) . . . . ?
N89 C90 C91 C94 179.2(5) . . . . ?
C90 C91 C92 C93 1.1(9) . . . . ?
C94 C91 C92 C93 178.9(6) . . . . ?
N89 C88 C93 C92 1.3(8) . . . . ?
C85 C88 C93 C92 -180.0(5) . . . . ?
C91 C92 C93 C88 -0.3(9) . . . . ?
C90 C91 C94 O95 169.8(7) . . . . ?
C92 C91 C94 O95 -8.1(10) . . . . ?
C90 C91 C94 O96 -6.7(9) . . . . ?
C92 C91 C94 O96 175.5(6) . . . . ?
