#------------------------------------------------------------------------------
#$Date: 2020-08-07 01:46:02 +0300 (Fri, 07 Aug 2020) $
#$Revision: 255131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135151.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_4135151
loop_
_publ_author_name
'Brown, Alexandra C.'
'Suess, Daniel L. M.'
_publ_section_title
;
 Reversible Formation of Alkyl Radicals at [Fe₄S₄]
 Clusters and Its Implications for Selectivity in Radical SAM Enzymes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c05590
_journal_year                    2020
_chemical_formula_sum            'C70 H79 Fe4 N6 S4'
_chemical_formula_weight         1356.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 96.7220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4890(4)
_cell_length_b                   22.5108(6)
_cell_length_c                   20.7697(5)
_cell_measurement_reflns_used    9213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.58
_cell_measurement_theta_min      2.68
_cell_volume                     6727.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            384307
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.412
_diffrn_reflns_theta_min         1.339
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle/blade
_exptl_crystal_F_000             2836
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         32733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0325P)²+2.9514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25565
_reflns_number_total             32733
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c05590_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4135151
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.859
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27191(2) 0.66800(2) 0.64911(2) 0.01554(3) Uani 1 1 d . . . . .
Fe2 Fe 0.35615(2) 0.57041(2) 0.70502(2) 0.01420(3) Uani 1 1 d . . . . .
Fe3 Fe 0.37660(2) 0.67784(2) 0.76621(2) 0.01384(3) Uani 1 1 d . . . . .
Fe4 Fe 0.45484(2) 0.65922(2) 0.65557(2) 0.01400(3) Uani 1 1 d . . . . .
S1 S 0.49466(2) 0.61174(2) 0.74907(2) 0.01539(4) Uani 1 1 d . . . . .
S2 S 0.37531(2) 0.74321(2) 0.68438(2) 0.01707(5) Uani 1 1 d . . . . .
S3 S 0.35146(2) 0.59359(2) 0.59961(2) 0.01705(5) Uani 1 1 d . . . . .
S4 S 0.23953(2) 0.62721(2) 0.74157(2) 0.01610(5) Uani 1 1 d . . . . .
N1 N 0.38304(7) 0.44687(4) 0.77063(5) 0.01747(16) Uani 1 1 d . . . . .
N2 N 0.24399(7) 0.45735(4) 0.72474(5) 0.01749(16) Uani 1 1 d . . . . .
N3 N 0.46380(6) 0.74264(4) 0.88680(5) 0.01727(16) Uani 1 1 d . . . . .
N4 N 0.32774(6) 0.71486(4) 0.90413(4) 0.01700(16) Uani 1 1 d . . . . .
N5 N 0.62496(7) 0.65634(4) 0.57649(5) 0.01767(16) Uani 1 1 d . . . . .
N6 N 0.54821(7) 0.73644(4) 0.55637(5) 0.01764(16) Uani 1 1 d . . . . .
C1 C 0.16272(8) 0.68903(6) 0.57975(6) 0.0231(2) Uani 1 1 d . . . . .
H1A H 0.188601 0.705487 0.541461 0.028 Uiso 1 1 calc R U . . .
H1AB H 0.129563 0.651889 0.565922 0.028 Uiso 1 1 calc R U . . .
C2 C 0.09486(8) 0.73153(6) 0.59991(6) 0.0212(2) Uani 1 1 d . . . . .
C3 C 0.02990(11) 0.71501(8) 0.64147(8) 0.0377(3) Uani 1 1 d . . . . .
H3 H 0.032198 0.676131 0.659376 0.045 Uiso 1 1 calc R U . . .
C4 C -0.03788(13) 0.75442(10) 0.65701(10) 0.0502(5) Uani 1 1 d . . . . .
H4 H -0.081499 0.741890 0.684982 0.060 Uiso 1 1 calc R U . . .
C5 C -0.04296(12) 0.81181(9) 0.63237(9) 0.0437(4) Uani 1 1 d . . . . .
H5 H -0.089994 0.838402 0.642662 0.052 Uiso 1 1 calc R U . . .
C6 C 0.02156(11) 0.82924(7) 0.59278(8) 0.0358(3) Uani 1 1 d . . . . .
H6 H 0.019308 0.868387 0.575594 0.043 Uiso 1 1 calc R U . . .
C7 C 0.09005(9) 0.79030(6) 0.57759(7) 0.0268(2) Uani 1 1 d . . . . .
H7 H 0.135067 0.803925 0.551243 0.032 Uiso 1 1 calc R U . . .
C8 C 0.32754(7) 0.48598(5) 0.73436(5) 0.01606(17) Uani 1 1 d . . . . .
C9 C 0.33557(9) 0.39531(5) 0.78328(6) 0.0222(2) Uani 1 1 d . . . . .
H9 H 0.360040 0.361898 0.807499 0.027 Uiso 1 1 calc R U . . .
C10 C 0.24781(9) 0.40211(5) 0.75435(6) 0.0227(2) Uani 1 1 d . . . . .
H10 H 0.198326 0.374414 0.754291 0.027 Uiso 1 1 calc R U . . .
C11 C 0.47989(8) 0.45694(5) 0.79287(5) 0.01729(18) Uani 1 1 d . . . . .
C12 C 0.50343(8) 0.48241(5) 0.85377(6) 0.01904(19) Uani 1 1 d . . . . .
C13 C 0.59737(8) 0.49084(5) 0.87479(6) 0.0224(2) Uani 1 1 d . . . . .
H13 H 0.615009 0.507241 0.916569 0.027 Uiso 1 1 calc R U . . .
C14 C 0.66599(8) 0.47585(6) 0.83612(7) 0.0242(2) Uani 1 1 d . . . . .
C15 C 0.63943(9) 0.45058(6) 0.77572(7) 0.0246(2) Uani 1 1 d . . . . .
H15 H 0.685992 0.439602 0.749353 0.030 Uiso 1 1 calc R U . . .
C16 C 0.54624(8) 0.44088(5) 0.75274(6) 0.0211(2) Uani 1 1 d . . . . .
C17 C 0.43010(9) 0.50309(7) 0.89389(7) 0.0276(3) Uani 1 1 d . . . . .
H17A H 0.459620 0.517782 0.935722 0.041 Uiso 1 1 calc R U . . .
H17B H 0.388770 0.469887 0.901077 0.041 Uiso 1 1 calc R U . . .
H17C H 0.393952 0.535120 0.871082 0.041 Uiso 1 1 calc R U . . .
C18 C 0.76680(9) 0.48874(8) 0.85910(9) 0.0368(3) Uani 1 1 d . . . . .
H18A H 0.805373 0.476747 0.825603 0.055 Uiso 1 1 calc R U . . .
H18B H 0.785720 0.466472 0.899015 0.055 Uiso 1 1 calc R U . . .
H18C H 0.774707 0.531371 0.867602 0.055 Uiso 1 1 calc R U . . .
C19 C 0.51855(10) 0.41577(8) 0.68624(7) 0.0334(3) Uani 1 1 d . . . . .
H19A H 0.574334 0.408333 0.664956 0.050 Uiso 1 1 calc R U . . .
H19B H 0.478420 0.444185 0.660499 0.050 Uiso 1 1 calc R U . . .
H19C H 0.484841 0.378404 0.689906 0.050 Uiso 1 1 calc R U . . .
C20 C 0.16333(7) 0.48241(5) 0.68715(5) 0.01792(18) Uani 1 1 d . . . . .
C21 C 0.09510(8) 0.50926(5) 0.71947(6) 0.0208(2) Uani 1 1 d . . . . .
C22 C 0.02211(8) 0.53759(6) 0.68196(7) 0.0249(2) Uani 1 1 d . . . . .
H22 H -0.025362 0.555884 0.702932 0.030 Uiso 1 1 calc R U . . .
C23 C 0.01666(8) 0.53988(6) 0.61475(7) 0.0263(2) Uani 1 1 d . . . . .
C24 C 0.08468(8) 0.51074(6) 0.58445(6) 0.0245(2) Uani 1 1 d . . . . .
H24 H 0.080763 0.511229 0.538476 0.029 Uiso 1 1 calc R U . . .
C25 C 0.15832(8) 0.48090(5) 0.61977(6) 0.0197(2) Uani 1 1 d . . . . .
C26 C 0.10198(10) 0.50968(6) 0.79217(6) 0.0281(3) Uani 1 1 d . . . . .
H26A H 0.043510 0.524252 0.805729 0.042 Uiso 1 1 calc R U . . .
H26B H 0.153007 0.535787 0.809585 0.042 Uiso 1 1 calc R U . . .
H26C H 0.113892 0.469270 0.808636 0.042 Uiso 1 1 calc R U . . .
C27 C -0.06050(10) 0.57344(8) 0.57519(8) 0.0373(3) Uani 1 1 d . . . . .
H27A H -0.038799 0.587306 0.534844 0.056 Uiso 1 1 calc R U . . .
H27B H -0.078647 0.607638 0.600068 0.056 Uiso 1 1 calc R U . . .
H27C H -0.114142 0.547154 0.565002 0.056 Uiso 1 1 calc R U . . .
C28 C 0.22992(9) 0.44841(6) 0.58606(6) 0.0241(2) Uani 1 1 d . . . . .
H28A H 0.212850 0.450424 0.539036 0.036 Uiso 1 1 calc R U . . .
H28B H 0.232563 0.406761 0.599898 0.036 Uiso 1 1 calc R U . . .
H28C H 0.290897 0.466908 0.597313 0.036 Uiso 1 1 calc R U . . .
C29 C 0.38828(7) 0.71217(5) 0.85843(5) 0.01573(17) Uani 1 1 d . . . . .
C30 C 0.45111(8) 0.76342(5) 0.94792(6) 0.0212(2) Uani 1 1 d . . . . .
H30 H 0.494145 0.785702 0.976342 0.025 Uiso 1 1 calc R U . . .
C31 C 0.36545(8) 0.74572(6) 0.95903(6) 0.0214(2) Uani 1 1 d . . . . .
H31 H 0.336478 0.752921 0.997019 0.026 Uiso 1 1 calc R U . . .
C32 C 0.54974(7) 0.74847(5) 0.85928(5) 0.01725(18) Uani 1 1 d . . . . .
C33 C 0.56498(8) 0.79917(5) 0.82353(6) 0.0211(2) Uani 1 1 d . . . . .
C34 C 0.65061(9) 0.80367(6) 0.79927(6) 0.0257(2) Uani 1 1 d . . . . .
H34 H 0.662540 0.837435 0.774085 0.031 Uiso 1 1 calc R U . . .
C35 C 0.71863(9) 0.76060(6) 0.81068(6) 0.0266(2) Uani 1 1 d . . . . .
C36 C 0.70002(8) 0.71048(6) 0.84601(6) 0.0236(2) Uani 1 1 d . . . . .
H36 H 0.746067 0.680423 0.853426 0.028 Uiso 1 1 calc R U . . .
C37 C 0.61548(8) 0.70322(5) 0.87083(5) 0.01838(19) Uani 1 1 d . . . . .
C38 C 0.49253(10) 0.84671(6) 0.81086(8) 0.0313(3) Uani 1 1 d . . . . .
H38A H 0.516613 0.878758 0.785590 0.047 Uiso 1 1 calc R U . . .
H38B H 0.477046 0.862575 0.852201 0.047 Uiso 1 1 calc R U . . .
H38C H 0.436619 0.829847 0.786496 0.047 Uiso 1 1 calc R U . . .
C39 C 0.81191(11) 0.76864(8) 0.78656(9) 0.0410(4) Uani 1 1 d . . . . .
H39A H 0.841072 0.729741 0.782578 0.061 Uiso 1 1 calc R U . . .
H39B H 0.851683 0.793236 0.817312 0.061 Uiso 1 1 calc R U . . .
H39C H 0.803652 0.788173 0.744111 0.061 Uiso 1 1 calc R U . . .
C40 C 0.59513(9) 0.64800(6) 0.90716(6) 0.0234(2) Uani 1 1 d . . . . .
H40A H 0.651979 0.624329 0.915933 0.035 Uiso 1 1 calc R U . . .
H40B H 0.547479 0.624622 0.881032 0.035 Uiso 1 1 calc R U . . .
H40C H 0.572645 0.658995 0.948241 0.035 Uiso 1 1 calc R U . . .
C41 C 0.23663(7) 0.68857(5) 0.89886(5) 0.01721(18) Uani 1 1 d . . . . .
C42 C 0.22313(8) 0.63846(5) 0.93629(6) 0.0203(2) Uani 1 1 d . . . . .
C43 C 0.13356(9) 0.61497(6) 0.93284(6) 0.0252(2) Uani 1 1 d . . . . .
H43 H 0.122939 0.581062 0.958189 0.030 Uiso 1 1 calc R U . . .
C44 C 0.05950(9) 0.63978(6) 0.89337(7) 0.0273(3) Uani 1 1 d . . . . .
C45 C 0.07598(8) 0.68962(6) 0.85690(6) 0.0259(2) Uani 1 1 d . . . . .
H45 H 0.025692 0.706819 0.829754 0.031 Uiso 1 1 calc R U . . .
C46 C 0.16397(8) 0.71521(5) 0.85887(6) 0.0202(2) Uani 1 1 d . . . . .
C47 C 0.30176(10) 0.61060(6) 0.98030(7) 0.0284(3) Uani 1 1 d . . . . .
H47A H 0.287525 0.568719 0.987405 0.043 Uiso 1 1 calc R U . . .
H47B H 0.309340 0.631527 1.021965 0.043 Uiso 1 1 calc R U . . .
H47C H 0.359411 0.613495 0.960088 0.043 Uiso 1 1 calc R U . . .
C48 C -0.03665(10) 0.61344(8) 0.89029(9) 0.0407(4) Uani 1 1 d . . . . .
H48A H -0.067369 0.615848 0.845750 0.061 Uiso 1 1 calc R U . . .
H48B H -0.072963 0.635595 0.919211 0.061 Uiso 1 1 calc R U . . .
H48C H -0.032082 0.571756 0.903909 0.061 Uiso 1 1 calc R U . . .
C49 C 0.17880(9) 0.76956(6) 0.81940(7) 0.0271(2) Uani 1 1 d . . . . .
H49A H 0.118474 0.785778 0.801413 0.041 Uiso 1 1 calc R U . . .
H49B H 0.214742 0.758914 0.783957 0.041 Uiso 1 1 calc R U . . .
H49C H 0.212857 0.799449 0.847089 0.041 Uiso 1 1 calc R U . . .
C50 C 0.54858(7) 0.68559(5) 0.59207(5) 0.01518(17) Uani 1 1 d . . . . .
C51 C 0.67028(9) 0.68797(5) 0.53218(7) 0.0247(2) Uani 1 1 d . . . . .
H51 H 0.724830 0.676213 0.514240 0.030 Uiso 1 1 calc R U . . .
C52 C 0.62188(9) 0.73862(5) 0.51952(6) 0.0245(2) Uani 1 1 d . . . . .
H52 H 0.635546 0.769586 0.491044 0.029 Uiso 1 1 calc R U . . .
C53 C 0.65328(7) 0.59633(5) 0.59296(5) 0.01622(17) Uani 1 1 d . . . . .
C54 C 0.71327(8) 0.58504(6) 0.64902(6) 0.0206(2) Uani 1 1 d . . . . .
C55 C 0.74973(9) 0.52779(6) 0.65679(7) 0.0259(2) Uani 1 1 d . . . . .
H55 H 0.789707 0.518477 0.695031 0.031 Uiso 1 1 calc R U . . .
C56 C 0.72918(9) 0.48398(6) 0.61011(7) 0.0257(2) Uani 1 1 d . . . . .
C57 C 0.66685(9) 0.49661(5) 0.55593(6) 0.0223(2) Uani 1 1 d . . . . .
H57 H 0.650663 0.466321 0.524801 0.027 Uiso 1 1 calc R U . . .
C58 C 0.62759(8) 0.55281(5) 0.54631(5) 0.01842(19) Uani 1 1 d . . . . .
C59 C 0.73974(10) 0.63276(7) 0.69823(7) 0.0315(3) Uani 1 1 d . . . . .
H59A H 0.792464 0.619241 0.728568 0.047 Uiso 1 1 calc R U . . .
H59B H 0.686821 0.641374 0.722103 0.047 Uiso 1 1 calc R U . . .
H59C H 0.757228 0.668813 0.676150 0.047 Uiso 1 1 calc R U . . .
C60 C 0.77495(12) 0.42367(7) 0.61681(10) 0.0428(4) Uani 1 1 d . . . . .
H60A H 0.791005 0.410690 0.574475 0.064 Uiso 1 1 calc R U . . .
H60B H 0.732023 0.395028 0.632738 0.064 Uiso 1 1 calc R U . . .
H60C H 0.831534 0.426169 0.647549 0.064 Uiso 1 1 calc R U . . .
C61 C 0.56138(9) 0.56665(6) 0.48675(6) 0.0251(2) Uani 1 1 d . . . . .
H61A H 0.549332 0.530462 0.460903 0.038 Uiso 1 1 calc R U . . .
H61B H 0.588907 0.596831 0.460843 0.038 Uiso 1 1 calc R U . . .
H61C H 0.502845 0.581664 0.499768 0.038 Uiso 1 1 calc R U . . .
C62 C 0.47962(8) 0.78282(5) 0.55340(5) 0.01773(18) Uani 1 1 d . . . . .
C63 C 0.50189(9) 0.83493(5) 0.58799(6) 0.0219(2) Uani 1 1 d . . . . .
C64 C 0.43566(10) 0.88001(6) 0.58383(6) 0.0257(2) Uani 1 1 d . . . . .
H64 H 0.449695 0.916182 0.606445 0.031 Uiso 1 1 calc R U . . .
C65 C 0.34958(10) 0.87337(6) 0.54741(6) 0.0253(2) Uani 1 1 d . . . . .
C66 C 0.33043(9) 0.82084(6) 0.51324(6) 0.0229(2) Uani 1 1 d . . . . .
H66 H 0.271692 0.816131 0.488196 0.028 Uiso 1 1 calc R U . . .
C67 C 0.39530(8) 0.77477(5) 0.51476(5) 0.01915(19) Uani 1 1 d . . . . .
C68 C 0.59322(11) 0.84103(7) 0.62988(8) 0.0342(3) Uani 1 1 d . . . . .
H68A H 0.592881 0.877410 0.655762 0.051 Uiso 1 1 calc R U . . .
H68B H 0.643682 0.843030 0.602380 0.051 Uiso 1 1 calc R U . . .
H68C H 0.602684 0.806625 0.658809 0.051 Uiso 1 1 calc R U . . .
C69 C 0.27791(12) 0.92205(7) 0.54536(8) 0.0384(3) Uani 1 1 d . . . . .
H69A H 0.219755 0.905885 0.557821 0.058 Uiso 1 1 calc R U . . .
H69B H 0.266885 0.938240 0.501328 0.058 Uiso 1 1 calc R U . . .
H69C H 0.300469 0.953694 0.575590 0.058 Uiso 1 1 calc R U . . .
C70 C 0.37443(9) 0.71881(6) 0.47626(6) 0.0251(2) Uani 1 1 d . . . . .
H70A H 0.316614 0.723912 0.447214 0.038 Uiso 1 1 calc R U . . .
H70B H 0.367548 0.685639 0.505880 0.038 Uiso 1 1 calc R U . . .
H70C H 0.425513 0.710406 0.450583 0.038 Uiso 1 1 calc R U . . .
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'
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
C1 Fe1 S4 118.31(4) . . ?
C1 Fe1 S2 117.78(4) . . ?
S4 Fe1 S2 102.818(11) . . ?
C1 Fe1 S3 103.54(4) . . ?
S4 Fe1 S3 104.364(12) . . ?
S2 Fe1 S3 109.148(11) . . ?
C1 Fe1 Fe4 137.16(4) . . ?
S4 Fe1 Fe4 103.671(10) . . ?
S2 Fe1 Fe4 55.451(8) . . ?
S3 Fe1 Fe4 54.992(8) . . ?
C1 Fe1 Fe2 139.01(4) . . ?
S4 Fe1 Fe2 54.951(8) . . ?
S2 Fe1 Fe2 102.384(9) . . ?
S3 Fe1 Fe2 52.177(8) . . ?
Fe4 Fe1 Fe2 61.247(6) . . ?
C1 Fe1 Fe3 154.95(4) . . ?
S4 Fe1 Fe3 54.165(8) . . ?
S2 Fe1 Fe3 52.185(8) . . ?
S3 Fe1 Fe3 101.503(9) . . ?
Fe4 Fe1 Fe3 60.681(6) . . ?
Fe2 Fe1 Fe3 60.432(6) . . ?
C8 Fe2 S3 121.39(3) . . ?
C8 Fe2 S1 116.94(3) . . ?
S3 Fe2 S1 102.666(11) . . ?
C8 Fe2 S4 103.49(3) . . ?
S3 Fe2 S4 104.567(12) . . ?
S1 Fe2 S4 106.382(11) . . ?
C8 Fe2 Fe1 141.43(3) . . ?
S3 Fe2 Fe1 55.415(8) . . ?
S1 Fe2 Fe1 99.832(9) . . ?
S4 Fe2 Fe1 51.925(8) . . ?
C8 Fe2 Fe4 157.41(3) . . ?
S3 Fe2 Fe4 54.518(8) . . ?
S1 Fe2 Fe4 51.863(8) . . ?
S4 Fe2 Fe4 98.834(9) . . ?
Fe1 Fe2 Fe4 58.251(6) . . ?
C8 Fe2 Fe3 134.11(3) . . ?
S3 Fe2 Fe3 103.731(10) . . ?
S1 Fe2 Fe3 54.221(8) . . ?
S4 Fe2 Fe3 53.311(8) . . ?
Fe1 Fe2 Fe3 60.015(6) . . ?
Fe4 Fe2 Fe3 59.556(6) . . ?
C29 Fe3 S2 116.85(3) . . ?
C29 Fe3 S4 111.68(3) . . ?
S2 Fe3 S4 103.077(12) . . ?
C29 Fe3 S1 113.68(3) . . ?
S2 Fe3 S1 104.149(11) . . ?
S4 Fe3 S1 106.314(11) . . ?
C29 Fe3 Fe4 148.39(3) . . ?
S2 Fe3 Fe4 55.068(8) . . ?
S4 Fe3 Fe4 99.843(9) . . ?
S1 Fe3 Fe4 51.932(8) . . ?
C29 Fe3 Fe1 147.22(3) . . ?
S2 Fe3 Fe1 54.733(9) . . ?
S4 Fe3 Fe1 51.892(8) . . ?
S1 Fe3 Fe1 98.871(9) . . ?
Fe4 Fe3 Fe1 58.292(6) . . ?
C29 Fe3 Fe2 139.42(3) . . ?
S2 Fe3 Fe2 103.712(10) . . ?
S4 Fe3 Fe2 54.037(8) . . ?
S1 Fe3 Fe2 53.426(8) . . ?
Fe4 Fe3 Fe2 60.142(6) . . ?
Fe1 Fe3 Fe2 59.554(6) . . ?
C50 Fe4 S1 124.39(3) . . ?
C50 Fe4 S3 107.14(3) . . ?
S1 Fe4 S3 102.545(11) . . ?
C50 Fe4 S2 108.04(3) . . ?
S1 Fe4 S2 104.499(11) . . ?
S3 Fe4 S2 109.653(12) . . ?
C50 Fe4 Fe1 131.99(3) . . ?
S1 Fe4 Fe1 103.606(9) . . ?
S3 Fe4 Fe1 55.757(8) . . ?
S2 Fe4 Fe1 55.204(9) . . ?
C50 Fe4 Fe3 149.22(3) . . ?
S1 Fe4 Fe3 55.101(8) . . ?
S3 Fe4 Fe3 102.349(9) . . ?
S2 Fe4 Fe3 52.269(8) . . ?
Fe1 Fe4 Fe3 61.027(6) . . ?
C50 Fe4 Fe2 148.77(3) . . ?
S1 Fe4 Fe2 54.206(8) . . ?
S3 Fe4 Fe2 52.048(8) . . ?
S2 Fe4 Fe2 101.614(9) . . ?
Fe1 Fe4 Fe2 60.502(6) . . ?
Fe3 Fe4 Fe2 60.302(6) . . ?
Fe4 S1 Fe2 73.931(10) . . ?
Fe4 S1 Fe3 72.967(10) . . ?
Fe2 S1 Fe3 72.353(9) . . ?
Fe3 S2 Fe1 73.081(10) . . ?
Fe3 S2 Fe4 72.663(10) . . ?
Fe1 S2 Fe4 69.346(10) . . ?
Fe2 S3 Fe4 73.434(10) . . ?
Fe2 S3 Fe1 72.408(10) . . ?
Fe4 S3 Fe1 69.251(9) . . ?
Fe1 S4 Fe3 73.943(10) . . ?
Fe1 S4 Fe2 73.123(10) . . ?
Fe3 S4 Fe2 72.652(10) . . ?
C8 N1 C9 111.84(9) . . ?
C8 N1 C11 124.45(9) . . ?
C9 N1 C11 123.71(10) . . ?
C8 N2 C10 111.72(9) . . ?
C8 N2 C20 122.89(9) . . ?
C10 N2 C20 125.38(9) . . ?
C29 N3 C30 112.30(9) . . ?
C29 N3 C32 124.25(9) . . ?
C30 N3 C32 123.26(9) . . ?
C29 N4 C31 111.64(9) . . ?
C29 N4 C41 125.90(9) . . ?
C31 N4 C41 122.45(9) . . ?
C50 N5 C51 111.78(9) . . ?
C50 N5 C53 127.93(9) . . ?
C51 N5 C53 119.64(9) . . ?
C50 N6 C52 112.08(9) . . ?
C50 N6 C62 126.28(9) . . ?
C52 N6 C62 121.60(9) . . ?
C2 C1 Fe1 115.74(8) . . ?
C2 C1 H1A 108.3 . . ?
Fe1 C1 H1A 108.3 . . ?
C2 C1 H1AB 108.3 . . ?
Fe1 C1 H1AB 108.3 . . ?
H1A C1 H1AB 107.4 . . ?
C3 C2 C7 116.36(12) . . ?
C3 C2 C1 121.61(13) . . ?
C7 C2 C1 122.02(12) . . ?
C4 C3 C2 121.21(16) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 121.13(16) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 118.45(14) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C7 120.74(15) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 122.03(14) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
N1 C8 N2 103.43(9) . . ?
N1 C8 Fe2 129.59(8) . . ?
N2 C8 Fe2 126.87(8) . . ?
C10 C9 N1 106.40(10) . . ?
C10 C9 H9 126.8 . . ?
N1 C9 H9 126.8 . . ?
C9 C10 N2 106.61(10) . . ?
C9 C10 H10 126.7 . . ?
N2 C10 H10 126.7 . . ?
C16 C11 C12 122.50(10) . . ?
C16 C11 N1 118.78(10) . . ?
C12 C11 N1 118.72(10) . . ?
C13 C12 C11 117.82(11) . . ?
C13 C12 C17 120.91(11) . . ?
C11 C12 C17 121.19(10) . . ?
C14 C13 C12 121.62(11) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 118.64(11) . . ?
C15 C14 C18 121.27(13) . . ?
C13 C14 C18 120.06(13) . . ?
C14 C15 C16 121.81(12) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 117.58(11) . . ?
C11 C16 C19 121.29(11) . . ?
C15 C16 C19 121.10(12) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 122.49(11) . . ?
C25 C20 N2 118.55(10) . . ?
C21 C20 N2 118.92(10) . . ?
C22 C21 C20 117.61(11) . . ?
C22 C21 C26 121.08(11) . . ?
C20 C21 C26 121.27(11) . . ?
C23 C22 C21 121.94(11) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 118.43(12) . . ?
C22 C23 C27 121.09(12) . . ?
C24 C23 C27 120.48(13) . . ?
C23 C24 C25 121.81(12) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C24 117.60(11) . . ?
C20 C25 C28 121.38(11) . . ?
C24 C25 C28 121.02(11) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 N4 103.01(9) . . ?
N3 C29 Fe3 124.46(8) . . ?
N4 C29 Fe3 132.43(8) . . ?
C31 C30 N3 106.29(10) . . ?
C31 C30 H30 126.9 . . ?
N3 C30 H30 126.9 . . ?
C30 C31 N4 106.76(10) . . ?
C30 C31 H31 126.6 . . ?
N4 C31 H31 126.6 . . ?
C33 C32 C37 122.81(10) . . ?
C33 C32 N3 119.07(10) . . ?
C37 C32 N3 118.11(10) . . ?
C32 C33 C34 117.04(11) . . ?
C32 C33 C38 121.77(11) . . ?
C34 C33 C38 121.19(12) . . ?
C35 C34 C33 122.20(12) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 118.77(11) . . ?
C34 C35 C39 120.53(14) . . ?
C36 C35 C39 120.69(14) . . ?
C35 C36 C37 121.60(12) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C32 117.56(11) . . ?
C36 C37 C40 121.07(11) . . ?
C32 C37 C40 121.35(10) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 122.18(11) . . ?
C42 C41 N4 118.48(10) . . ?
C46 C41 N4 119.28(10) . . ?
C43 C42 C41 117.87(11) . . ?
C43 C42 C47 120.30(12) . . ?
C41 C42 C47 121.81(11) . . ?
C44 C43 C42 121.83(12) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 118.43(11) . . ?
C43 C44 C48 120.84(14) . . ?
C45 C44 C48 120.73(14) . . ?
C44 C45 C46 122.14(12) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C41 117.54(11) . . ?
C45 C46 C49 120.59(11) . . ?
C41 C46 C49 121.87(11) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C50 N6 103.22(9) . . ?
N5 C50 Fe4 128.39(8) . . ?
N6 C50 Fe4 128.39(8) . . ?
C52 C51 N5 106.70(10) . . ?
C52 C51 H51 126.6 . . ?
N5 C51 H51 126.6 . . ?
C51 C52 N6 106.22(10) . . ?
C51 C52 H52 126.9 . . ?
N6 C52 H52 126.9 . . ?
C54 C53 C58 122.78(10) . . ?
C54 C53 N5 120.12(10) . . ?
C58 C53 N5 116.57(10) . . ?
C53 C54 C55 117.14(11) . . ?
C53 C54 C59 121.57(11) . . ?
C55 C54 C59 121.27(12) . . ?
C56 C55 C54 121.82(12) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C57 C56 C55 119.09(11) . . ?
C57 C56 C60 119.74(14) . . ?
C55 C56 C60 121.16(14) . . ?
C56 C57 C58 121.27(12) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C57 C58 C53 117.80(11) . . ?
C57 C58 C61 121.08(11) . . ?
C53 C58 C61 121.10(10) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C67 C62 C63 122.75(10) . . ?
C67 C62 N6 119.06(10) . . ?
C63 C62 N6 118.16(11) . . ?
C64 C63 C62 117.73(12) . . ?
C64 C63 C68 121.54(12) . . ?
C62 C63 C68 120.70(11) . . ?
C65 C64 C63 121.58(12) . . ?
C65 C64 H64 119.2 . . ?
C63 C64 H64 119.2 . . ?
C64 C65 C66 118.84(11) . . ?
C64 C65 C69 120.60(13) . . ?
C66 C65 C69 120.56(13) . . ?
C65 C66 C67 121.75(12) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C62 C67 C66 117.31(11) . . ?
C62 C67 C70 121.57(10) . . ?
C66 C67 C70 121.11(11) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
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 C1 2.0661(12) . ?
Fe1 S4 2.2275(3) . ?
Fe1 S2 2.3217(3) . ?
Fe1 S3 2.3386(3) . ?
Fe1 Fe4 2.6455(2) . ?
Fe1 Fe2 2.7078(2) . ?
Fe1 Fe3 2.7205(2) . ?
Fe2 C8 2.0530(11) . ?
Fe2 S3 2.2438(3) . ?
Fe2 S1 2.3023(3) . ?
Fe2 S4 2.3165(3) . ?
Fe2 Fe4 2.7275(2) . ?
Fe2 Fe3 2.7319(2) . ?
Fe3 C29 2.0540(11) . ?
Fe3 S2 2.2464(3) . ?
Fe3 S4 2.2951(3) . ?
Fe3 S1 2.3257(3) . ?
Fe3 Fe4 2.7113(2) . ?
Fe4 C50 2.0870(10) . ?
Fe4 S1 2.2325(3) . ?
Fe4 S3 2.3172(3) . ?
Fe4 S2 2.3286(3) . ?
N1 C8 1.3593(14) . ?
N1 C9 1.3897(15) . ?
N1 C11 1.4431(14) . ?
N2 C8 1.3653(14) . ?
N2 C10 1.3856(15) . ?
N2 C20 1.4422(15) . ?
N3 C29 1.3654(14) . ?
N3 C30 1.3853(14) . ?
N3 C32 1.4356(14) . ?
N4 C29 1.3671(14) . ?
N4 C31 1.3913(15) . ?
N4 C41 1.4390(14) . ?
N5 C50 1.3589(14) . ?
N5 C51 1.3881(14) . ?
N5 C53 1.4415(14) . ?
N6 C50 1.3635(14) . ?
N6 C52 1.3852(14) . ?
N6 C62 1.4377(14) . ?
C1 C2 1.4676(17) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.3998(19) . ?
C2 C7 1.4009(19) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.3501(17) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.3918(17) . ?
C11 C12 1.3942(16) . ?
C12 C13 1.3929(16) . ?
C12 C17 1.4991(18) . ?
C13 C14 1.3909(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.3902(19) . ?
C14 C18 1.5107(18) . ?
C15 C16 1.3956(17) . ?
C15 H15 0.9500 . ?
C16 C19 1.5029(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.3932(16) . ?
C20 C21 1.3959(16) . ?
C21 C22 1.3926(18) . ?
C21 C26 1.5015(18) . ?
C22 C23 1.3898(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.3938(18) . ?
C23 C27 1.5103(19) . ?
C24 C25 1.3945(17) . ?
C24 H24 0.9500 . ?
C25 C28 1.5071(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.3489(17) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.3932(16) . ?
C32 C37 1.3960(16) . ?
C33 C34 1.3964(18) . ?
C33 C38 1.5006(18) . ?
C34 C35 1.383(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(2) . ?
C35 C39 1.5062(19) . ?
C36 C37 1.3929(17) . ?
C36 H36 0.9500 . ?
C37 C40 1.5013(17) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.3965(16) . ?
C41 C46 1.3976(16) . ?
C42 C43 1.3954(17) . ?
C42 C47 1.5110(18) . ?
C43 C44 1.389(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(2) . ?
C44 C48 1.5085(19) . ?
C45 C46 1.3953(17) . ?
C45 H45 0.9500 . ?
C46 C49 1.5020(18) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.3481(17) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.3924(16) . ?
C53 C58 1.3974(16) . ?
C54 C55 1.3950(18) . ?
C54 C59 1.5013(18) . ?
C55 C56 1.391(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.3874(19) . ?
C56 C60 1.5102(18) . ?
C57 C58 1.3918(16) . ?
C57 H57 0.9500 . ?
C58 C61 1.5065(17) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C67 1.3927(17) . ?
C62 C63 1.3936(16) . ?
C63 C64 1.3923(17) . ?
C63 C68 1.503(2) . ?
C64 C65 1.389(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.3903(18) . ?
C65 C69 1.5069(18) . ?
C66 C67 1.3974(16) . ?
C66 H66 0.9500 . ?
C67 C70 1.5038(17) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
