#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:01:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180368 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203766.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_7203766
loop_
_publ_author_name
'Halder, Gregory J.'
'Neville, Suzanne M.'
'Kepert, Cameron J.'
_publ_section_title
;
 A highly distorted (10,3)-a coordination framework constructed from
 alternating T-shaped and trigonal nodes
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              266
_journal_paper_doi               10.1039/b503352g
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         '2(C27 H20 Fe N8 O S2), 4(C7 H8 O), (O H2)'
_chemical_formula_sum            'C82 H74 Fe2 N16 O7 S4'
_chemical_formula_weight         1635.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.019(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.772(5)
_cell_length_b                   26.984(8)
_cell_length_c                   19.254(6)
_cell_measurement_reflns_used    969
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.305
_cell_measurement_theta_min      2.246
_cell_volume                     8194(4)
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics    'XPMA/ZORTEP, WebLab Viewer 3.7'
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76302
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.29
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         232
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker 1995'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.625
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         19563
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0547P)²+15.2867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                12641
_reflns_number_total             19563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503352g.txt
_cod_data_source_block           Fe-tpt-BzOH
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7203766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.04134(3) 0.617997(16) 0.78746(2) 0.02078(11) Uani 1 1 d . . .
Fe2 Fe -0.46552(3) 0.866680(16) 1.20634(2) 0.02008(10) Uani 1 1 d . . .
S43 S -0.68069(6) 0.93774(4) 1.05448(5) 0.0431(2) Uani 1 1 d . . .
S44 S -0.23516(6) 0.77922(4) 1.31668(6) 0.0469(3) Uani 1 1 d . . .
S41 S 0.28149(6) 0.71602(4) 0.71409(7) 0.0483(3) Uani 1 1 d . . .
S42 S -0.15471(8) 0.56265(4) 0.96182(6) 0.0567(3) Uani 1 1 d . . .
C41 C 0.2002(2) 0.67970(12) 0.72695(17) 0.0268(7) Uani 1 1 d . . .
C42 C -0.0975(2) 0.57499(12) 0.89327(19) 0.0310(8) Uani 1 1 d . . .
C43 C -0.6057(2) 0.91670(12) 1.10440(17) 0.0263(7) Uani 1 1 d . . .
C44 C -0.3183(2) 0.80842(12) 1.28870(17) 0.0253(7) Uani 1 1 d . . .
N41 N 0.14234(17) 0.65427(10) 0.73583(14) 0.0280(6) Uani 1 1 d . . .
N42 N -0.05626(17) 0.58447(10) 0.84533(15) 0.0285(6) Uani 1 1 d . . .
N43 N -0.55215(18) 0.90183(10) 1.14048(15) 0.0293(6) Uani 1 1 d . . .
N44 N -0.37712(17) 0.82938(10) 1.26850(14) 0.0266(6) Uani 1 1 d . . .
N1 N -0.37017(16) 0.87181(9) 1.12338(13) 0.0226(5) Uani 1 1 d . . .
N2 N -0.00077(16) 0.69180(9) 0.82342(13) 0.0226(5) Uani 1 1 d . . .
N3 N -0.07940(17) 1.04540(9) 0.75591(14) 0.0248(6) Uani 1 1 d . . .
N4 N -0.15602(16) 0.82949(9) 0.94041(13) 0.0232(5) Uani 1 1 d . . .
N5 N -0.18424(17) 0.91449(9) 0.91961(14) 0.0251(6) Uani 1 1 d . . .
N6 N -0.08741(17) 0.87087(9) 0.84771(14) 0.0250(6) Uani 1 1 d . . .
C1 C -0.3259(2) 0.83113(11) 1.10661(17) 0.0262(7) Uani 1 1 d . . .
H1 H -0.3340 0.8019 1.1333 0.031 Uiso 1 1 calc R . .
C2 C -0.2691(2) 0.82997(12) 1.05226(17) 0.0265(7) Uani 1 1 d . . .
H2 H -0.2393 0.8003 1.0416 0.032 Uiso 1 1 calc R . .
C3 C -0.25585(19) 0.87242(11) 1.01343(16) 0.0222(6) Uani 1 1 d . . .
C4 C -0.3013(2) 0.91487(11) 1.03105(16) 0.0244(7) Uani 1 1 d . . .
H4 H -0.2935 0.9447 1.0057 0.029 Uiso 1 1 calc R . .
C5 C -0.3576(2) 0.91301(11) 1.08569(16) 0.0231(6) Uani 1 1 d . . .
H5 H -0.3888 0.9420 1.0971 0.028 Uiso 1 1 calc R . .
C6 C -0.0317(2) 0.69882(11) 0.88739(16) 0.0241(7) Uani 1 1 d . . .
H6 H -0.0318 0.6715 0.9186 0.029 Uiso 1 1 calc R . .
C7 C -0.0634(2) 0.74366(11) 0.91063(16) 0.0236(6) Uani 1 1 d . . .
H7 H -0.0841 0.7471 0.9567 0.028 Uiso 1 1 calc R . .
C8 C -0.06417(18) 0.78336(11) 0.86507(16) 0.0215(6) Uani 1 1 d . . .
C9 C -0.0306(2) 0.77695(11) 0.79874(16) 0.0249(7) Uani 1 1 d . . .
H9 H -0.0289 0.8038 0.7669 0.030 Uiso 1 1 calc R . .
C10 C 0.0001(2) 0.73092(12) 0.78011(17) 0.0249(7) Uani 1 1 d . . .
H10 H 0.0228 0.7267 0.7348 0.030 Uiso 1 1 calc R . .
C11 C -0.0278(2) 1.00625(12) 0.75085(19) 0.0324(8) Uani 1 1 d . . .
H11 H 0.0210 1.0090 0.7222 0.039 Uiso 1 1 calc R . .
C12 C -0.0417(2) 0.96190(12) 0.78504(18) 0.0313(8) Uani 1 1 d . . .
H12 H -0.0040 0.9348 0.7792 0.038 Uiso 1 1 calc R . .
C13 C -0.1119(2) 0.95796(11) 0.82808(17) 0.0252(7) Uani 1 1 d . . .
C14 C -0.1655(2) 0.99832(12) 0.83429(19) 0.0324(8) Uani 1 1 d . . .
H14 H -0.2138 0.9968 0.8637 0.039 Uiso 1 1 calc R . .
C15 C -0.1475(2) 1.04069(12) 0.79712(19) 0.0322(8) Uani 1 1 d . . .
H15 H -0.1853 1.0680 0.8009 0.039 Uiso 1 1 calc R . .
C16 C -0.1950(2) 0.87226(11) 0.95467(16) 0.0229(6) Uani 1 1 d . . .
C17 C -0.10440(19) 0.83072(11) 0.88581(15) 0.0216(6) Uani 1 1 d . . .
C18 C -0.1288(2) 0.91180(11) 0.86741(16) 0.0244(7) Uani 1 1 d . . .
N7 N 0.12562(17) 0.61303(9) 0.87847(14) 0.0247(6) Uani 1 1 d . . .
N8 N 0.49731(16) 0.79127(9) 1.17078(13) 0.0226(5) Uani 1 1 d . . .
N9 N 0.43039(16) 0.43654(9) 1.24034(13) 0.0224(5) Uani 1 1 d . . .
N10 N 0.33930(17) 0.65257(9) 1.06052(13) 0.0246(6) Uani 1 1 d . . .
N11 N 0.40683(17) 0.61224(9) 1.15442(14) 0.0252(6) Uani 1 1 d . . .
N12 N 0.31641(17) 0.56697(9) 1.07889(13) 0.0252(6) Uani 1 1 d . . .
C19 C 0.1684(2) 0.65363(11) 0.89778(17) 0.0258(7) Uani 1 1 d . . .
H19 H 0.1583 0.6838 0.8736 0.031 Uiso 1 1 calc R . .
C20 C 0.2263(2) 0.65347(11) 0.95118(16) 0.0251(7) Uani 1 1 d . . .
H20 H 0.2555 0.6830 0.9635 0.030 Uiso 1 1 calc R . .
C21 C 0.2417(2) 0.60960(11) 0.98695(16) 0.0235(6) Uani 1 1 d . . .
C22 C 0.1972(2) 0.56755(12) 0.96736(17) 0.0276(7) Uani 1 1 d . . .
H22 H 0.2060 0.5369 0.9905 0.033 Uiso 1 1 calc R . .
C23 C 0.1399(2) 0.57120(12) 0.91361(17) 0.0285(7) Uani 1 1 d . . .
H23 H 0.1089 0.5424 0.9008 0.034 Uiso 1 1 calc R . .
C24 C 0.4672(2) 0.78302(11) 1.10715(16) 0.0271(7) Uani 1 1 d . . .
H24 H 0.4688 0.8093 1.0743 0.032 Uiso 1 1 calc R . .
C25 C 0.4338(2) 0.73801(12) 1.08676(17) 0.0288(7) Uani 1 1 d . . .
H25 H 0.4132 0.7336 1.0408 0.035 Uiso 1 1 calc R . .
C26 C 0.4305(2) 0.69950(11) 1.13413(16) 0.0237(6) Uani 1 1 d . . .
C27 C 0.4636(2) 0.70740(12) 1.20023(17) 0.0272(7) Uani 1 1 d . . .
H27 H 0.4643 0.6815 1.2336 0.033 Uiso 1 1 calc R . .
C28 C 0.4953(2) 0.75356(12) 1.21615(17) 0.0262(7) Uani 1 1 d . . .
H28 H 0.5169 0.7590 1.2616 0.031 Uiso 1 1 calc R . .
C29 C 0.4594(2) 0.48040(12) 1.26201(17) 0.0301(7) Uani 1 1 d . . .
H29 H 0.4950 0.4812 1.3018 0.036 Uiso 1 1 calc R . .
C30 C 0.4403(2) 0.52473(12) 1.22968(18) 0.0323(8) Uani 1 1 d . . .
H30 H 0.4621 0.5551 1.2472 0.039 Uiso 1 1 calc R . .
C31 C 0.3888(2) 0.52432(11) 1.17111(16) 0.0239(6) Uani 1 1 d . . .
C32 C 0.3575(2) 0.47915(11) 1.14898(17) 0.0262(7) Uani 1 1 d . . .
H32 H 0.3211 0.4774 1.1097 0.031 Uiso 1 1 calc R . .
C33 C 0.3795(2) 0.43671(12) 1.18420(17) 0.0277(7) Uani 1 1 d . . .
H33 H 0.3576 0.4060 1.1681 0.033 Uiso 1 1 calc R . .
C34 C 0.3022(2) 0.60946(11) 1.04544(16) 0.0230(6) Uani 1 1 d . . .
C35 C 0.3904(2) 0.65189(11) 1.11547(16) 0.0237(6) Uani 1 1 d . . .
C36 C 0.3691(2) 0.57044(11) 1.13314(16) 0.0232(6) Uani 1 1 d . . .
O50 O -0.03006(15) 0.62852(9) 0.69559(13) 0.0335(6) Uani 1 1 d D . .
H50 H -0.007(2) 0.6346(16) 0.6573(12) 0.050(13) Uiso 1 1 d D . .
C50 C -0.1188(2) 0.62115(16) 0.6851(2) 0.0429(10) Uani 1 1 d . . .
H50A H -0.1399 0.6460 0.6515 0.051 Uiso 1 1 calc . . .
H50B H -0.1488 0.6265 0.7297 0.051 Uiso 1 1 calc . . .
C51 C -0.1391(2) 0.57020(15) 0.65854(19) 0.0369(8) Uani 1 1 d . . .
C52 C -0.1977(3) 0.54058(19) 0.6920(2) 0.0558(12) Uani 1 1 d . . .
H52 H -0.2231 0.5519 0.7339 0.067 Uiso 1 1 calc R . .
C53 C -0.2198(3) 0.4951(2) 0.6657(3) 0.0738(17) Uani 1 1 d . . .
H53 H -0.2614 0.4756 0.6887 0.089 Uiso 1 1 calc R . .
C54 C -0.1822(4) 0.47765(19) 0.6065(4) 0.0743(17) Uani 1 1 d . . .
H54 H -0.1969 0.4459 0.5889 0.089 Uiso 1 1 calc R . .
C55 C -0.1237(3) 0.50599(18) 0.5727(3) 0.0624(13) Uani 1 1 d . . .
H55 H -0.0977 0.4940 0.5315 0.075 Uiso 1 1 calc R . .
C56 C -0.1023(3) 0.55239(15) 0.5984(2) 0.0452(10) Uani 1 1 d . . .
H56 H -0.0618 0.5721 0.5744 0.054 Uiso 1 1 calc R . .
O60 O -0.57373(15) 0.85425(9) 1.27730(12) 0.0314(5) Uani 1 1 d D . .
H60 H -0.613(2) 0.8385(15) 1.258(2) 0.059(14) Uiso 1 1 d D . .
C60 C -0.6073(3) 0.88617(16) 1.3292(2) 0.0465(10) Uani 1 1 d . . .
H60A H -0.6654 0.8754 1.3417 0.056 Uiso 1 1 calc R . .
H60B H -0.6106 0.9204 1.3110 0.056 Uiso 1 1 calc R . .
C61 C -0.5516(3) 0.88500(18) 1.3927(2) 0.0488(11) Uani 1 1 d . . .
C62 C -0.5049(3) 0.8442(2) 1.4094(2) 0.0596(13) Uani 1 1 d . . .
H62 H -0.5095 0.8153 1.3816 0.071 Uiso 1 1 calc R . .
C63 C -0.4518(4) 0.8441(3) 1.4650(3) 0.0852(19) Uani 1 1 d . . .
H63 H -0.4197 0.8153 1.4760 0.102 Uiso 1 1 calc R . .
C64 C -0.4450(4) 0.8858(4) 1.5052(3) 0.099(3) Uani 1 1 d . . .
H64 H -0.4071 0.8857 1.5436 0.119 Uiso 1 1 calc R . .
C65 C -0.4912(5) 0.9275(3) 1.4916(3) 0.091(2) Uani 1 1 d . . .
H65 H -0.4863 0.9558 1.5207 0.109 Uiso 1 1 calc R . .
C66 C -0.5462(3) 0.9281(2) 1.4339(3) 0.0699(15) Uani 1 1 d . . .
H66 H -0.5787 0.9567 1.4231 0.084 Uiso 1 1 calc R . .
O70 O 0.03517(19) 0.65637(11) 0.57357(15) 0.0521(7) Uani 1 1 d . . .
H70 H 0.0342 0.6871 0.5803 0.078 Uiso 1 1 calc . . .
C70 C 0.1211(3) 0.6409(2) 0.5586(2) 0.0713(15) Uani 1 1 d . . .
H70A H 0.1227 0.6043 0.5553 0.086 Uiso 1 1 calc R . .
H70B H 0.1582 0.6508 0.5977 0.086 Uiso 1 1 calc R . .
C71 C 0.1550(3) 0.66237(16) 0.4931(2) 0.0463(10) Uani 1 1 d . C .
C72 C 0.2287(4) 0.6910(2) 0.4939(3) 0.0806(17) Uani 1 1 d . . .
H72 H 0.2493 0.6973 0.5394 0.097 Uiso 1 1 calc R A 1
C76 C 0.1171(3) 0.6539(2) 0.4317(2) 0.0707(16) Uani 1 1 d . . .
H76 H 0.0689 0.6332 0.4255 0.085 Uiso 1 1 calc R B 1
C73A C 0.2739(7) 0.7102(4) 0.4468(6) 0.058(2) Uiso 0.506(6) 1 d P C 1
H73A H 0.3281 0.7245 0.4551 0.069 Uiso 0.506(6) 1 calc PR C 1
C74A C 0.2366(7) 0.7084(4) 0.3828(7) 0.0540(18) Uiso 0.506(6) 1 d P C 1
H74A H 0.2623 0.7255 0.3452 0.065 Uiso 0.506(6) 1 calc PR C 1
C75A C 0.1634(7) 0.6828(4) 0.3715(5) 0.0475(16) Uiso 0.506(6) 1 d P C 1
H75A H 0.1397 0.6823 0.3262 0.057 Uiso 0.506(6) 1 calc PR C 1
C73B C 0.2469(7) 0.7100(4) 0.4173(7) 0.058(2) Uiso 0.494(6) 1 d P C 2
H73B H 0.2898 0.7341 0.4097 0.069 Uiso 0.494(6) 1 calc PR C 2
C74B C 0.2019(8) 0.6923(4) 0.3627(6) 0.0540(18) Uiso 0.494(6) 1 d P C 2
H74B H 0.2175 0.7028 0.3173 0.065 Uiso 0.494(6) 1 calc PR C 2
C75B C 0.1349(6) 0.6601(4) 0.3693(5) 0.0475(16) Uiso 0.494(6) 1 d P C 2
H75B H 0.1063 0.6447 0.3316 0.057 Uiso 0.494(6) 1 calc PR C 2
O80 O 0.4236(2) 0.53534(11) 0.40861(16) 0.0546(8) Uani 1 1 d . . .
H80 H 0.3898 0.5419 0.4410 0.092 Uiso 1 1 calc . . .
C80 C 0.5066(3) 0.54936(16) 0.4282(2) 0.0529(11) Uani 1 1 d . . .
H80A H 0.5474 0.5262 0.4064 0.063 Uiso 1 1 calc R . .
H80B H 0.5122 0.5459 0.4791 0.063 Uiso 1 1 calc R . .
C81 C 0.5298(3) 0.60124(15) 0.4081(2) 0.0440(10) Uani 1 1 d . . .
C82 C 0.6030(3) 0.6112(2) 0.3716(2) 0.0595(12) Uani 1 1 d . . .
H82 H 0.6371 0.5844 0.3560 0.071 Uiso 1 1 calc R . .
C83 C 0.6281(3) 0.6594(2) 0.3573(3) 0.0656(14) Uani 1 1 d . . .
H83 H 0.6787 0.6653 0.3318 0.079 Uiso 1 1 calc R . .
C84 C 0.5804(4) 0.6984(2) 0.3795(2) 0.0658(14) Uani 1 1 d . . .
H84 H 0.5985 0.7314 0.3712 0.079 Uiso 1 1 calc R . .
C85 C 0.5058(4) 0.68931(19) 0.4141(3) 0.0791(17) Uani 1 1 d . . .
H85 H 0.4709 0.7161 0.4282 0.095 Uiso 1 1 calc R . .
C86 C 0.4817(4) 0.64102(17) 0.4284(3) 0.0700(15) Uani 1 1 d . . .
H86 H 0.4304 0.6353 0.4530 0.084 Uiso 1 1 calc R . .
O90 O 0.0219(2) 0.75460(11) 0.60501(16) 0.0532(8) Uani 1 1 d . . .
H90 H -0.0277 0.7653 0.5996 0.080 Uiso 1 1 calc . . .
C90 C 0.0806(4) 0.78680(19) 0.5703(3) 0.0790(18) Uani 1 1 d . . .
H90A H 0.0604 0.7927 0.5223 0.095 Uiso 1 1 calc R . .
H90B H 0.1364 0.7702 0.5674 0.095 Uiso 1 1 calc R . .
C91 C 0.0910(3) 0.83556(17) 0.6063(2) 0.0527(11) Uani 1 1 d . . .
C92 C 0.1475(3) 0.83901(19) 0.6608(2) 0.0612(13) Uani 1 1 d . . .
H92 H 0.1745 0.8099 0.6776 0.073 Uiso 1 1 calc R . .
C93 C 0.1652(3) 0.8838(2) 0.6912(3) 0.0619(13) Uani 1 1 d . . .
H93 H 0.2036 0.8853 0.7291 0.074 Uiso 1 1 calc R . .
C94 C 0.1278(3) 0.9260(2) 0.6673(3) 0.0623(13) Uani 1 1 d . . .
H94 H 0.1416 0.9570 0.6879 0.075 Uiso 1 1 calc R . .
C95 C 0.0714(3) 0.92419(19) 0.6146(3) 0.0629(14) Uani 1 1 d . . .
H95 H 0.0451 0.9537 0.5984 0.076 Uiso 1 1 calc R . .
C96 C 0.0521(3) 0.8788(2) 0.5841(2) 0.0613(13) Uani 1 1 d . . .
H96 H 0.0117 0.8775 0.5476 0.074 Uiso 1 1 calc R . .
O100 O -0.1394(3) 0.71112(17) 1.0887(2) 0.0931(13) Uani 1 1 d . . .
H100 H -0.1647 0.7021 1.0524 0.140 Uiso 1 1 calc . . .
C100 C -0.1950(5) 0.7083(2) 1.1452(3) 0.0913(19) Uani 1 1 d . . .
H10A H -0.2426 0.7315 1.1374 0.110 Uiso 1 1 calc R . .
H10B H -0.1647 0.7192 1.1876 0.110 Uiso 1 1 calc R . .
C101 C -0.2315(3) 0.6553(2) 1.1577(3) 0.0689(14) Uani 1 1 d . . .
C102 C -0.1863(5) 0.6139(2) 1.1500(3) 0.087(2) Uani 1 1 d . . .
H102 H -0.1288 0.6183 1.1367 0.105 Uiso 1 1 calc R . .
C103 C -0.2114(5) 0.5665(2) 1.1587(3) 0.095(2) Uani 1 1 d . . .
H103 H -0.1736 0.5395 1.1526 0.114 Uiso 1 1 calc R . .
C104 C -0.3023(7) 0.5589(4) 1.1785(4) 0.136(4) Uani 1 1 d . . .
H104 H -0.3257 0.5271 1.1875 0.164 Uiso 1 1 calc R . .
C105 C -0.3509(5) 0.6034(4) 1.1828(4) 0.102(2) Uani 1 1 d . . .
H105 H -0.4096 0.6017 1.1939 0.123 Uiso 1 1 calc R . .
C106 C -0.3131(4) 0.6492(4) 1.1708(4) 0.117(3) Uani 1 1 d . . .
H106 H -0.3480 0.6778 1.1722 0.141 Uiso 1 1 calc R . .
O1 O -0.2304(2) 0.67683(15) 0.97974(19) 0.0651(9) Uani 1 1 d D . .
H1A H -0.234(4) 0.690(2) 0.938(2) 0.11(2) Uiso 1 1 d D . .
H1B H -0.219(4) 0.6448(15) 0.976(3) 0.09(2) Uiso 1 1 d D . .
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 0.0000 0.0000 '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 0.0060 '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
N42 Fe1 O50 96.38(11) . . ?
N42 Fe1 N41 175.91(11) . . ?
O50 Fe1 N41 86.90(11) . . ?
N42 Fe1 N7 89.65(11) . . ?
O50 Fe1 N7 173.70(10) . . ?
N41 Fe1 N7 87.00(11) . . ?
N42 Fe1 N2 90.09(10) . . ?
O50 Fe1 N2 88.91(10) . . ?
N41 Fe1 N2 87.52(10) . . ?
N7 Fe1 N2 89.25(9) . . ?
N42 Fe1 N3 91.02(10) . 2_546 ?
O50 Fe1 N3 87.01(10) . 2_546 ?
N41 Fe1 N3 91.60(10) . 2_546 ?
N7 Fe1 N3 94.74(10) . 2_546 ?
N2 Fe1 N3 175.87(10) . 2_546 ?
N43 Fe2 N44 177.37(11) . . ?
N43 Fe2 N1 88.74(11) . . ?
N44 Fe2 N1 89.42(10) . . ?
N43 Fe2 O60 86.52(11) . . ?
N44 Fe2 O60 95.03(10) . . ?
N1 Fe2 O60 170.51(9) . . ?
N43 Fe2 N9 93.34(10) . 2_557 ?
N44 Fe2 N9 88.72(10) . 2_557 ?
N1 Fe2 N9 96.43(10) . 2_557 ?
O60 Fe2 N9 92.05(9) . 2_557 ?
N43 Fe2 N8 93.22(10) . 1_455 ?
N44 Fe2 N8 84.94(10) . 1_455 ?
N1 Fe2 N8 90.82(9) . 1_455 ?
O60 Fe2 N8 81.26(9) . 1_455 ?
N9 Fe2 N8 170.32(9) 2_557 1_455 ?
N41 C41 S41 179.5(3) . . ?
N42 C42 S42 178.7(3) . . ?
N43 C43 S43 179.6(3) . . ?
N44 C44 S44 179.5(4) . . ?
C41 N41 Fe1 159.9(3) . . ?
C42 N42 Fe1 158.1(3) . . ?
C43 N43 Fe2 172.5(3) . . ?
C44 N44 Fe2 164.4(3) . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Fe2 118.7(2) . . ?
C5 N1 Fe2 123.1(2) . . ?
C6 N2 C10 117.6(3) . . ?
C6 N2 Fe1 121.7(2) . . ?
C10 N2 Fe1 120.6(2) . . ?
C11 N3 C15 117.1(3) . . ?
C11 N3 Fe1 120.5(2) . 2_556 ?
C15 N3 Fe1 121.6(2) . 2_556 ?
C17 N4 C16 115.0(3) . . ?
C18 N5 C16 114.7(3) . . ?
C17 N6 C18 114.6(3) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 C16 120.5(3) . . ?
C4 C3 C16 121.4(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N2 C6 C7 123.6(3) . . ?
N2 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C7 C8 C9 118.8(3) . . ?
C7 C8 C17 120.0(3) . . ?
C9 C8 C17 121.1(3) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 122.8(3) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N3 C11 C12 123.6(3) . . ?
N3 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 C18 120.5(3) . . ?
C12 C13 C18 120.9(3) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N3 C15 C14 123.4(3) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N5 C16 N4 125.1(3) . . ?
N5 C16 C3 117.7(3) . . ?
N4 C16 C3 117.2(3) . . ?
N4 C17 N6 125.3(3) . . ?
N4 C17 C8 117.0(3) . . ?
N6 C17 C8 117.7(3) . . ?
N5 C18 N6 125.3(3) . . ?
N5 C18 C13 117.2(3) . . ?
N6 C18 C13 117.5(3) . . ?
C23 N7 C19 117.8(3) . . ?
C23 N7 Fe1 123.8(2) . . ?
C19 N7 Fe1 118.3(2) . . ?
C24 N8 C28 117.6(3) . . ?
C24 N8 Fe2 122.0(2) . 1_655 ?
C28 N8 Fe2 120.0(2) . 1_655 ?
C29 N9 C33 116.9(3) . . ?
C29 N9 Fe2 121.6(2) . 2_547 ?
C33 N9 Fe2 121.6(2) . 2_547 ?
C35 N10 C34 115.2(3) . . ?
C35 N11 C36 114.7(3) . . ?
C34 N12 C36 114.9(3) . . ?
N7 C19 C20 122.6(3) . . ?
N7 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 118.3(3) . . ?
C22 C21 C34 122.2(3) . . ?
C20 C21 C34 119.5(3) . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
N7 C23 C22 123.5(3) . . ?
N7 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
N8 C24 C25 123.0(3) . . ?
N8 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 118.3(3) . . ?
C25 C26 C35 120.6(3) . . ?
C27 C26 C35 121.1(3) . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
N8 C28 C27 123.4(3) . . ?
N8 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
N9 C29 C30 123.5(3) . . ?
N9 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 117.8(3) . . ?
C32 C31 C36 121.0(3) . . ?
C30 C31 C36 121.2(3) . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
N9 C33 C32 123.3(3) . . ?
N9 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
N12 C34 N10 124.8(3) . . ?
N12 C34 C21 118.6(3) . . ?
N10 C34 C21 116.5(3) . . ?
N10 C35 N11 125.2(3) . . ?
N10 C35 C26 116.2(3) . . ?
N11 C35 C26 118.6(3) . . ?
N12 C36 N11 125.0(3) . . ?
N12 C36 C31 117.3(3) . . ?
N11 C36 C31 117.7(3) . . ?
C50 O50 Fe1 128.4(2) . . ?
C50 O50 H50 109(3) . . ?
Fe1 O50 H50 122(3) . . ?
O50 C50 C51 112.6(3) . . ?
O50 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
O50 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C52 C51 C56 118.1(4) . . ?
C52 C51 C50 120.8(4) . . ?
C56 C51 C50 121.0(4) . . ?
C53 C52 C51 121.0(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 120.3(5) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 119.9(5) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.0(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.6(4) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C60 O60 Fe2 129.1(2) . . ?
C60 O60 H60 110(3) . . ?
Fe2 O60 H60 112(3) . . ?
O60 C60 C61 109.9(3) . . ?
O60 C60 H60A 109.7 . . ?
C61 C60 H60A 109.7 . . ?
O60 C60 H60B 109.7 . . ?
C61 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C62 C61 C66 120.0(5) . . ?
C62 C61 C60 121.6(4) . . ?
C66 C61 C60 118.4(5) . . ?
C63 C62 C61 121.4(6) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 119.4(7) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C65 C64 C63 121.7(6) . . ?
C65 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C64 C65 C66 119.3(6) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C65 C66 C61 118.2(6) . . ?
C65 C66 H66 120.9 . . ?
C61 C66 H66 120.9 . . ?
C70 O70 H70 109.5 . . ?
O70 C70 C71 113.1(4) . . ?
O70 C70 H70A 108.9 . . ?
C71 C70 H70A 108.9 . . ?
O70 C70 H70B 108.9 . . ?
C71 C70 H70B 108.9 . . ?
H70A C70 H70B 107.8 . . ?
C76 C71 C72 118.3(5) . . ?
C76 C71 C70 121.2(5) . . ?
C72 C71 C70 120.5(5) . . ?
C73A C72 C71 133.6(8) . . ?
C71 C72 C73B 108.7(6) . . ?
C73A C72 H72 113.2 . . ?
C71 C72 H72 113.2 . . ?
C73B C72 H72 137.4 . . ?
C75B C76 C71 136.5(7) . . ?
C71 C76 C75A 110.9(6) . . ?
C75B C76 H76 97.8 . . ?
C71 C76 H76 124.6 . . ?
C75A C76 H76 124.6 . . ?
C72 C73A C74A 112.9(10) . . ?
C72 C73A H73A 123.6 . . ?
C74A C73A H73A 123.6 . . ?
C75A C74A C73A 121.8(10) . . ?
C75A C74A H74A 119.1 . . ?
C73A C74A H74A 119.1 . . ?
C74A C75A C76 121.8(9) . . ?
C74A C75A H75A 119.1 . . ?
C76 C75A H75A 119.1 . . ?
C74B C73B C72 120.8(10) . . ?
C74B C73B H73B 119.6 . . ?
C72 C73B H73B 119.6 . . ?
C73B C74B C75B 123.6(11) . . ?
C73B C74B H74B 118.2 . . ?
C75B C74B H74B 118.2 . . ?
C76 C75B C74B 110.3(9) . . ?
C76 C75B H75B 124.8 . . ?
C74B C75B H75B 124.8 . . ?
C80 O80 H80 109.5 . . ?
O80 C80 C81 114.1(4) . . ?
O80 C80 H80A 108.7 . . ?
C81 C80 H80A 108.7 . . ?
O80 C80 H80B 108.7 . . ?
C81 C80 H80B 108.7 . . ?
H80A C80 H80B 107.6 . . ?
C86 C81 C82 117.2(4) . . ?
C86 C81 C80 121.5(4) . . ?
C82 C81 C80 121.2(4) . . ?
C81 C82 C83 121.5(5) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 H82 119.3 . . ?
C84 C83 C82 120.3(5) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 119.2(5) . . ?
C83 C84 H84 120.4 . . ?
C85 C84 H84 120.4 . . ?
C84 C85 C86 119.9(5) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 C85 121.8(5) . . ?
C81 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
C90 O90 H90 109.5 . . ?
O90 C90 C91 112.8(4) . . ?
O90 C90 H90A 109.0 . . ?
C91 C90 H90A 109.0 . . ?
O90 C90 H90B 109.0 . . ?
C91 C90 H90B 109.0 . . ?
H90A C90 H90B 107.8 . . ?
C92 C91 C96 117.6(4) . . ?
C92 C91 C90 118.9(5) . . ?
C96 C91 C90 123.3(5) . . ?
C93 C92 C91 121.0(5) . . ?
C93 C92 H92 119.5 . . ?
C91 C92 H92 119.5 . . ?
C94 C93 C92 120.3(5) . . ?
C94 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C95 C94 C93 120.5(5) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C94 C95 C96 119.5(5) . . ?
C94 C95 H95 120.2 . . ?
C96 C95 H95 120.2 . . ?
C91 C96 C95 121.0(5) . . ?
C91 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
C100 O100 H100 109.5 . . ?
O100 C100 C101 113.6(5) . . ?
O100 C100 H10A 108.8 . . ?
C101 C100 H10A 108.8 . . ?
O100 C100 H10B 108.8 . . ?
C101 C100 H10B 108.8 . . ?
H10A C100 H10B 107.7 . . ?
C106 C101 C102 115.8(7) . . ?
C106 C101 C100 120.3(7) . . ?
C102 C101 C100 123.7(6) . . ?
C101 C102 C103 128.6(7) . . ?
C101 C102 H102 115.7 . . ?
C103 C102 H102 115.7 . . ?
C102 C103 C104 116.2(7) . . ?
C102 C103 H103 121.9 . . ?
C104 C103 H103 121.9 . . ?
C105 C104 C103 114.5(7) . . ?
C105 C104 H104 122.8 . . ?
C103 C104 H104 122.8 . . ?
C106 C105 C104 120.4(7) . . ?
C106 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C101 C106 C105 124.2(8) . . ?
C101 C106 H106 117.9 . . ?
C105 C106 H106 117.9 . . ?
H1A O1 H1B 110(6) . . ?
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 N42 2.105(3) . ?
Fe1 O50 2.116(2) . ?
Fe1 N41 2.118(3) . ?
Fe1 N7 2.203(3) . ?
Fe1 N2 2.211(3) . ?
Fe1 N3 2.213(3) 2_546 ?
Fe2 N43 2.091(3) . ?
Fe2 N44 2.095(3) . ?
Fe2 N1 2.199(3) . ?
Fe2 O60 2.212(2) . ?
Fe2 N9 2.217(3) 2_557 ?
Fe2 N8 2.225(3) 1_455 ?
S43 C43 1.626(4) . ?
S44 C44 1.622(3) . ?
S41 C41 1.633(3) . ?
S42 C42 1.634(4) . ?
C41 N41 1.155(4) . ?
C42 N42 1.158(4) . ?
C43 N43 1.165(4) . ?
C44 N44 1.153(4) . ?
N1 C1 1.340(4) . ?
N1 C5 1.342(4) . ?
N2 C6 1.338(4) . ?
N2 C10 1.345(4) . ?
N3 C11 1.337(4) . ?
N3 C15 1.342(4) . ?
N3 Fe1 2.213(3) 2_556 ?
N4 C17 1.330(4) . ?
N4 C16 1.336(4) . ?
N5 C18 1.334(4) . ?
N5 C16 1.335(4) . ?
N6 C17 1.336(4) . ?
N6 C18 1.338(4) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 C16 1.484(4) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 C17 1.482(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 C18 1.482(4) . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N7 C23 1.335(4) . ?
N7 C19 1.339(4) . ?
N8 C24 1.333(4) . ?
N8 C28 1.342(4) . ?
N8 Fe2 2.225(3) 1_655 ?
N9 C29 1.336(4) . ?
N9 C33 1.346(4) . ?
N9 Fe2 2.217(3) 2_547 ?
N10 C35 1.330(4) . ?
N10 C34 1.334(4) . ?
N11 C35 1.332(4) . ?
N11 C36 1.340(4) . ?
N12 C34 1.334(4) . ?
N12 C36 1.338(4) . ?
C19 C20 1.376(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 C34 1.476(4) . ?
C22 C23 1.377(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 C35 1.476(4) . ?
C27 C28 1.377(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(4) . ?
C31 C36 1.477(4) . ?
C32 C33 1.375(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
O50 C50 1.428(4) . ?
O50 H50 0.84(3) . ?
C50 C51 1.502(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.382(6) . ?
C51 C56 1.382(5) . ?
C52 C53 1.374(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.368(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.364(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O60 C60 1.422(4) . ?
O60 H60 0.84(3) . ?
C60 C61 1.505(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.363(7) . ?
C61 C66 1.410(7) . ?
C62 C63 1.359(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.371(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.366(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.408(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
O70 C70 1.447(6) . ?
O70 H70 0.8400 . ?
C70 C71 1.488(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C76 1.344(6) . ?
C71 C72 1.395(7) . ?
C72 C73A 1.265(11) . ?
C72 C73B 1.588(14) . ?
C72 H72 0.9500 . ?
C76 C75B 1.246(10) . ?
C76 C75A 1.577(12) . ?
C76 H76 0.9500 . ?
C73A C74A 1.366(15) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.363(14) . ?
C74A H74A 0.9500 . ?
C75A H75A 0.9500 . ?
C73B C74B 1.355(16) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.376(15) . ?
C74B H74B 0.9500 . ?
C75B H75B 0.9500 . ?
O80 C80 1.414(5) . ?
O80 H80 0.8400 . ?
C80 C81 1.498(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C86 1.372(6) . ?
C81 C82 1.377(6) . ?
C82 C83 1.389(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.361(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.374(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.385(7) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
O90 C90 1.435(6) . ?
O90 H90 0.8400 . ?
C90 C91 1.497(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.379(7) . ?
C91 C96 1.386(7) . ?
C92 C93 1.371(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.364(7) . ?
C93 H93 0.9500 . ?
C94 C95 1.350(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.391(7) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
O100 C100 1.400(7) . ?
O100 H100 0.8400 . ?
C100 C101 1.559(8) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C106 1.322(8) . ?
C101 C102 1.335(7) . ?
C102 C103 1.349(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.498(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.426(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.391(11) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
O1 H1A 0.89(4) . ?
O1 H1B 0.89(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O50 H50 O70 0.84(3) 1.84(3) 2.673(4) 172(4) .
O60 H60 S41 0.84(3) 2.38(4) 3.208(3) 172(4) 4_476
O70 H70 O90 0.84 1.89 2.727(4) 172.4 .
O80 H80 S43 0.84 2.51 3.335(3) 166.8 4_675
O90 H90 O100 0.84 1.89 2.725(5) 179.1 4_575
O100 H100 O1 0.84 1.87 2.704(6) 172.1 .
O1 H1A S44 0.89(4) 2.47(4) 3.357(4) 174(6) 4_575
O1 H1B S42 0.89(4) 2.45(4) 3.322(4) 167(5) .
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 N2 N3 C11 50.8(3) . . 2_546 2_546 ?
C29 N9 N8 C24 23.3(4) 2_557 2_557 1_455 1_455 ?
