#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180341 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/10/7201066.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_7201066
loop_
_publ_author_name
'Niinomi, Takaaki'
'Matsuo, Yutaka'
'Hashiguchi, Masahiko'
'Sato, Yoshiharu'
'Nakamura, Eiichi'
_publ_contact_author             'MATSUO, Yutaka'
_publ_section_title
;
 Penta(organo)[60]fullerenes as acceptors for organic photovoltaic
 cells
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5804
_journal_paper_doi               10.1039/b904485j
_journal_volume                  19
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C115 H70 Fe1'
_chemical_formula_sum            'C115 H70 Fe'
_chemical_formula_weight         1507.56
_chemical_name_systematic
;
 FeC60C6H4nBu5Cp
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-06-03T19:14:00-00:00
_cell_angle_alpha                93.792(10)
_cell_angle_beta                 99.240(9)
_cell_angle_gamma                103.551(11)
_cell_formula_units_Z            2
_cell_length_a                   13.199(3)
_cell_length_b                   13.8090(19)
_cell_length_c                   20.867(4)
_cell_measurement_reflns_used    28487
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.48
_cell_measurement_wavelength     0.71073
_cell_volume                     3628.1(12)
_computing_cell_refinement       Scalepack(HKL)
_computing_data_collection       Xpress(MacScience)
_computing_data_reduction        'Denzo and Scalepack(HKL)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Imaging Plate'
_diffrn_measurement_method       oscillation
_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
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11594
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         11594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.081
_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)+(0.1327P)²+3.3327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2359
_reflns_number_gt                8054
_reflns_number_total             11594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904485j.txt
_cod_data_source_block           FeC60nBu
_cod_original_cell_volume        3628.1(11)
_cod_database_code               7201066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.06204(5) 0.35113(5) 0.25032(3) 0.0401(2) Uani 1 1 d . . .
C1 C 0.9676(3) 0.4397(3) 0.2815(2) 0.0369(10) Uani 1 1 d . . .
C2 C 0.9693(3) 0.4450(3) 0.2134(2) 0.0371(10) Uani 1 1 d . . .
C3 C 0.9276(4) 0.3448(3) 0.1810(2) 0.0377(10) Uani 1 1 d . . .
C4 C 0.9013(4) 0.2787(3) 0.2297(2) 0.0395(10) Uani 1 1 d . . .
C5 C 0.9263(4) 0.3381(3) 0.2916(2) 0.0384(10) Uani 1 1 d . . .
C6 C 0.9693(4) 0.5290(3) 0.3286(2) 0.0395(10) Uani 1 1 d . . .
C7 C 0.9726(3) 0.5386(3) 0.1794(2) 0.0382(10) Uani 1 1 d . . .
C8 C 0.8831(3) 0.3207(3) 0.1091(2) 0.0383(10) Uani 1 1 d . . .
C9 C 0.8248(4) 0.1763(3) 0.2143(2) 0.0384(10) Uani 1 1 d . . .
C10 C 0.8789(4) 0.3051(3) 0.3503(2) 0.0375(10) Uani 1 1 d . . .
C11 C 0.9219(4) 0.6011(3) 0.2868(2) 0.0406(10) Uani 1 1 d . . .
C12 C 0.9230(4) 0.6056(3) 0.2212(2) 0.0413(10) Uani 1 1 d . . .
C13 C 0.8828(4) 0.5084(4) 0.1181(2) 0.0396(10) Uani 1 1 d . . .
C14 C 0.8438(4) 0.4133(3) 0.0873(2) 0.0389(10) Uani 1 1 d . . .
C15 C 0.7751(4) 0.2433(4) 0.1038(2) 0.0435(11) Uani 1 1 d . . .
C16 C 0.7503(4) 0.1806(3) 0.1497(2) 0.0405(10) Uani 1 1 d . . .
C17 C 0.7481(4) 0.1726(4) 0.2627(2) 0.0416(10) Uani 1 1 d . . .
C18 C 0.7715(4) 0.2310(4) 0.3221(2) 0.0412(10) Uani 1 1 d . . .
C19 C 0.8397(4) 0.3948(4) 0.3764(2) 0.0402(10) Uani 1 1 d . . .
C20 C 0.8797(4) 0.4929(4) 0.3666(2) 0.0401(10) Uani 1 1 d . . .
C21 C 0.8362(4) 0.6267(3) 0.3132(2) 0.0424(10) Uani 1 1 d . . .
C22 C 0.8384(4) 0.6345(3) 0.1805(2) 0.0412(10) Uani 1 1 d . . .
C23 C 0.8144(4) 0.5753(4) 0.1174(2) 0.0413(10) Uani 1 1 d . . .
C24 C 0.7351(4) 0.3817(4) 0.0548(2) 0.0417(10) Uani 1 1 d . . .
C25 C 0.6933(4) 0.2779(4) 0.0652(2) 0.0425(11) Uani 1 1 d . . .
C26 C 0.6412(4) 0.1500(4) 0.1585(2) 0.0430(11) Uani 1 1 d . . .
C27 C 0.6402(4) 0.1457(4) 0.2280(2) 0.0428(10) Uani 1 1 d . . .
C28 C 0.6881(4) 0.2602(4) 0.3485(2) 0.0452(11) Uani 1 1 d . . .
C29 C 0.7294(4) 0.3608(4) 0.3815(2) 0.0446(11) Uani 1 1 d . . .
C30 C 0.8100(4) 0.5597(4) 0.3620(2) 0.0422(10) Uani 1 1 d . . .
C31 C 0.7575(4) 0.6599(3) 0.2751(2) 0.0421(10) Uani 1 1 d . . .
C32 C 0.7590(4) 0.6643(4) 0.2067(2) 0.0442(11) Uani 1 1 d . . .
C33 C 0.7101(4) 0.5475(4) 0.0838(2) 0.0439(11) Uani 1 1 d . . .
C34 C 0.6693(4) 0.4472(4) 0.0509(2) 0.0455(11) Uani 1 1 d . . .
C35 C 0.5877(4) 0.2449(4) 0.0707(2) 0.0447(11) Uani 1 1 d . . .
C36 C 0.5604(4) 0.1798(4) 0.1189(2) 0.0464(11) Uani 1 1 d . . .
C37 C 0.5583(4) 0.1698(4) 0.2544(2) 0.0460(11) Uani 1 1 d . . .
C38 C 0.5829(4) 0.2295(4) 0.3167(2) 0.0449(11) Uani 1 1 d . . .
C39 C 0.6632(4) 0.4263(4) 0.3800(2) 0.0451(11) Uani 1 1 d . . .
C40 C 0.7055(4) 0.5294(4) 0.3707(2) 0.0453(11) Uani 1 1 d . . .
C41 C 0.6487(4) 0.6272(4) 0.2835(2) 0.0462(11) Uani 1 1 d . . .
C42 C 0.6504(4) 0.6334(4) 0.1717(2) 0.0465(11) Uani 1 1 d . . .
C43 C 0.6264(4) 0.5761(4) 0.1115(2) 0.0448(11) Uani 1 1 d . . .
C44 C 0.5589(4) 0.4128(4) 0.0581(2) 0.0465(11) Uani 1 1 d . . .
C45 C 0.5191(4) 0.3141(4) 0.0677(2) 0.0463(11) Uani 1 1 d . . .
C46 C 0.4761(4) 0.2071(4) 0.1469(2) 0.0462(11) Uani 1 1 d . . .
C47 C 0.4742(4) 0.2017(4) 0.2133(2) 0.0472(11) Uani 1 1 d . . .
C48 C 0.5158(4) 0.2988(4) 0.3147(2) 0.0487(12) Uani 1 1 d . . .
C49 C 0.5549(4) 0.3945(4) 0.3462(2) 0.0461(11) Uani 1 1 d . . .
C50 C 0.6215(4) 0.5629(4) 0.3297(2) 0.0450(11) Uani 1 1 d . . .
C51 C 0.5820(4) 0.6104(4) 0.2191(2) 0.0471(11) Uani 1 1 d . . .
C52 C 0.5327(4) 0.4933(4) 0.0953(2) 0.0469(11) Uani 1 1 d . . .
C53 C 0.4499(4) 0.2896(4) 0.1153(2) 0.0471(11) Uani 1 1 d . . .
C54 C 0.4480(4) 0.2819(4) 0.2509(2) 0.0495(12) Uani 1 1 d . . .
C55 C 0.5294(4) 0.4792(4) 0.3148(2) 0.0463(11) Uani 1 1 d . . .
C56 C 0.4920(4) 0.5310(4) 0.2041(3) 0.0498(12) Uani 1 1 d . . .
C57 C 0.4665(4) 0.4697(4) 0.1412(2) 0.0488(12) Uani 1 1 d . . .
C58 C 0.4255(4) 0.3668(4) 0.1512(2) 0.0497(12) Uani 1 1 d . . .
C59 C 0.4241(4) 0.3621(4) 0.2205(2) 0.0490(12) Uani 1 1 d . . .
C60 C 0.4655(4) 0.4631(4) 0.2532(2) 0.0488(12) Uani 1 1 d . . .
C61 C 1.0760(4) 0.5775(3) 0.3720(2) 0.0401(10) Uani 1 1 d . . .
C62 C 1.1251(4) 0.5212(4) 0.4149(2) 0.0463(11) Uani 1 1 d . . .
H62 H 1.0893 0.4564 0.4199 0.056 Uiso 1 1 calc R . .
C63 C 1.2270(4) 0.5616(4) 0.4503(2) 0.0476(11) Uani 1 1 d . . .
H63 H 1.2588 0.5227 0.4779 0.057 Uiso 1 1 calc R . .
C64 C 1.2821(4) 0.6587(4) 0.4451(2) 0.0513(12) Uani 1 1 d . . .
C65 C 1.2318(4) 0.7157(4) 0.4045(2) 0.0547(13) Uani 1 1 d . . .
H65 H 1.2668 0.7815 0.4012 0.066 Uiso 1 1 calc R . .
C66 C 1.1294(4) 0.6760(4) 0.3685(2) 0.0495(12) Uani 1 1 d . . .
H66 H 1.097 0.7159 0.3421 0.059 Uiso 1 1 calc R . .
C67 C 1.3969(4) 0.6993(5) 0.4784(3) 0.0608(15) Uani 1 1 d . . .
H67A H 1.4087 0.7696 0.4937 0.073 Uiso 1 1 calc R . .
H67B H 1.411 0.6638 0.5162 0.073 Uiso 1 1 calc R . .
C68 C 1.4727(5) 0.6879(6) 0.4328(3) 0.0798(19) Uani 1 1 d . . .
H68A H 1.4568 0.7219 0.3947 0.096 Uiso 1 1 calc R . .
H68B H 1.461 0.6174 0.4182 0.096 Uiso 1 1 calc R . .
C69 C 1.5903(5) 0.7298(6) 0.4638(4) 0.082(2) Uani 1 1 d . . .
H69A H 1.6323 0.7323 0.4295 0.099 Uiso 1 1 calc R . .
H69B H 1.6001 0.7979 0.4831 0.099 Uiso 1 1 calc R . .
C70 C 1.6307(7) 0.6714(9) 0.5142(4) 0.122(3) Uani 1 1 d . . .
H70A H 1.7038 0.7026 0.5316 0.182 Uiso 1 1 calc R . .
H70B H 1.6242 0.6045 0.4952 0.182 Uiso 1 1 calc R . .
H70C H 1.5903 0.669 0.5487 0.182 Uiso 1 1 calc R . .
C71 C 1.0789(4) 0.5949(4) 0.1655(2) 0.0396(10) Uani 1 1 d . . .
C72 C 1.1699(4) 0.6148(4) 0.2145(2) 0.0448(11) Uani 1 1 d . . .
H72 H 1.1633 0.5968 0.2561 0.054 Uiso 1 1 calc R . .
C73 C 1.2682(4) 0.6603(4) 0.2024(2) 0.0473(11) Uani 1 1 d . . .
H73 H 1.3269 0.6711 0.2357 0.057 Uiso 1 1 calc R . .
C74 C 1.2819(4) 0.6904(4) 0.1414(2) 0.0465(11) Uani 1 1 d . . .
C75 C 1.1911(4) 0.6750(4) 0.0941(2) 0.0498(12) Uani 1 1 d . . .
H75 H 1.1973 0.6971 0.0534 0.06 Uiso 1 1 calc R . .
C76 C 1.0915(4) 0.6279(4) 0.1053(2) 0.0456(11) Uani 1 1 d . . .
H76 H 1.0327 0.6183 0.0721 0.055 Uiso 1 1 calc R . .
C77 C 1.3890(4) 0.7362(4) 0.1254(3) 0.0585(14) Uani 1 1 d . . .
H77A H 1.4425 0.7157 0.1552 0.07 Uiso 1 1 calc R . .
H77B H 1.391 0.7096 0.0815 0.07 Uiso 1 1 calc R . .
C78 C 1.4167(6) 0.8472(6) 0.1294(4) 0.094(3) Uani 1 1 d . . .
H78A H 1.3586 0.8681 0.1043 0.113 Uiso 1 1 calc R . .
H78B H 1.4785 0.8692 0.1095 0.113 Uiso 1 1 calc R . .
C79 C 1.4398(7) 0.8995(6) 0.1992(6) 0.122(4) Uani 1 1 d . . .
H79A H 1.3798 0.8745 0.2201 0.146 Uiso 1 1 calc R . .
H79B H 1.4473 0.9707 0.1972 0.146 Uiso 1 1 calc R . .
C80 C 1.5405(8) 0.8837(8) 0.2413(6) 0.144(4) Uani 1 1 d . . .
H80A H 1.5496 0.9169 0.2845 0.216 Uiso 1 1 calc R . .
H80B H 1.6009 0.9111 0.2221 0.216 Uiso 1 1 calc R . .
H80C H 1.5338 0.8134 0.2436 0.216 Uiso 1 1 calc R . .
C81 C 0.9572(4) 0.2913(4) 0.0662(2) 0.0409(10) Uani 1 1 d . . .
C82 C 1.0555(4) 0.3561(4) 0.0658(2) 0.0449(11) Uani 1 1 d . . .
H82 H 1.0735 0.419 0.0895 0.054 Uiso 1 1 calc R . .
C83 C 1.1268(4) 0.3283(4) 0.0309(2) 0.0459(11) Uani 1 1 d . . .
H83 H 1.1922 0.3726 0.0322 0.055 Uiso 1 1 calc R . .
C84 C 1.1027(4) 0.2355(4) -0.0060(2) 0.0475(11) Uani 1 1 d . . .
C85 C 1.0034(4) 0.1722(4) -0.0074(2) 0.0516(12) Uani 1 1 d . . .
H85 H 0.9845 0.1104 -0.0325 0.062 Uiso 1 1 calc R . .
C86 C 0.9314(4) 0.1990(4) 0.0280(2) 0.0478(11) Uani 1 1 d . . .
H86 H 0.8655 0.1551 0.0261 0.057 Uiso 1 1 calc R . .
C87 C 1.1821(5) 0.2022(4) -0.0416(3) 0.0559(13) Uani 1 1 d . . .
H87A H 1.1484 0.1782 -0.0864 0.067 Uiso 1 1 calc R . .
H87B H 1.2405 0.2597 -0.0423 0.067 Uiso 1 1 calc R . .
C88 C 1.2257(4) 0.1211(4) -0.0113(3) 0.0539(13) Uani 1 1 d . . .
H88A H 1.168 0.0621 -0.0128 0.065 Uiso 1 1 calc R . .
H88B H 1.2562 0.1436 0.0343 0.065 Uiso 1 1 calc R . .
C89 C 1.3097(5) 0.0926(5) -0.0453(3) 0.0679(16) Uani 1 1 d . . .
H89A H 1.3654 0.1522 -0.0462 0.081 Uiso 1 1 calc R . .
H89B H 1.2782 0.0661 -0.0902 0.081 Uiso 1 1 calc R . .
C90 C 1.3585(5) 0.0149(5) -0.0120(4) 0.077(2) Uani 1 1 d . . .
H90A H 1.4112 -0.0001 -0.0351 0.116 Uiso 1 1 calc R . .
H90B H 1.3041 -0.0451 -0.0121 0.116 Uiso 1 1 calc R . .
H90C H 1.3908 0.0411 0.0323 0.116 Uiso 1 1 calc R . .
C91 C 0.8755(4) 0.0875(4) 0.2122(2) 0.0441(11) Uani 1 1 d . . .
C92 C 0.9477(4) 0.0839(4) 0.1713(2) 0.0515(12) Uani 1 1 d . . .
H92 H 0.9607 0.133 0.1432 0.062 Uiso 1 1 calc R . .
C93 C 1.0008(4) 0.0087(4) 0.1716(3) 0.0541(13) Uani 1 1 d . . .
H93 H 1.0469 0.0067 0.1425 0.065 Uiso 1 1 calc R . .
C94 C 0.9867(5) -0.0642(4) 0.2145(3) 0.0562(13) Uani 1 1 d . . .
C95 C 0.9097(5) -0.0637(4) 0.2528(3) 0.0584(14) Uani 1 1 d . . .
H95 H 0.8941 -0.1145 0.2794 0.07 Uiso 1 1 calc R . .
C96 C 0.8558(4) 0.0110(4) 0.2520(2) 0.0519(12) Uani 1 1 d . . .
H96 H 0.8055 0.01 0.2786 0.062 Uiso 1 1 calc R . .
C97 C 1.0547(5) -0.1383(5) 0.2196(3) 0.0698(17) Uani 1 1 d . . .
H97A H 1.0247 -0.1909 0.2446 0.084 Uiso 1 1 calc R . .
H97B H 1.0529 -0.1689 0.1761 0.084 Uiso 1 1 calc R . .
C98 C 1.1674(6) -0.0928(5) 0.2508(4) 0.087(2) Uani 1 1 d . . .
H98A H 1.2037 -0.1462 0.2536 0.104 Uiso 1 1 calc R . .
H98B H 1.1992 -0.0479 0.2216 0.104 Uiso 1 1 calc R . .
C99 C 1.1895(6) -0.0369(6) 0.3158(4) 0.091(2) Uani 1 1 d . . .
H99A H 1.1632 -0.0825 0.3463 0.109 Uiso 1 1 calc R . .
H99B H 1.15 0.0142 0.3144 0.109 Uiso 1 1 calc R . .
C100 C 1.3069(6) 0.0137(7) 0.3426(4) 0.108(3) Uani 1 1 d . . .
H10G H 1.3136 0.0485 0.385 0.162 Uiso 1 1 calc R . .
H10H H 1.3336 0.0606 0.3136 0.162 Uiso 1 1 calc R . .
H10I H 1.3467 -0.0362 0.3457 0.162 Uiso 1 1 calc R . .
C101 C 0.9447(4) 0.2603(3) 0.4021(2) 0.0400(10) Uani 1 1 d . . .
C102 C 0.9915(4) 0.1859(4) 0.3826(2) 0.0444(11) Uani 1 1 d . . .
H102 H 0.9844 0.1659 0.3383 0.053 Uiso 1 1 calc R . .
C103 C 1.0490(4) 0.1411(4) 0.4283(2) 0.0505(12) Uani 1 1 d . . .
H103 H 1.08 0.0918 0.4138 0.061 Uiso 1 1 calc R . .
C104 C 1.0613(4) 0.1681(4) 0.4953(2) 0.0475(11) Uani 1 1 d . . .
C105 C 1.0128(4) 0.2428(4) 0.5134(2) 0.0500(12) Uani 1 1 d . . .
H105 H 1.0195 0.2628 0.5576 0.06 Uiso 1 1 calc R . .
C106 C 0.9557(4) 0.2882(4) 0.4691(2) 0.0478(12) Uani 1 1 d . . .
H106 H 0.9245 0.3373 0.4836 0.057 Uiso 1 1 calc R . .
C107 C 1.1230(5) 0.1211(4) 0.5461(2) 0.0554(13) Uani 1 1 d . . .
H10A H 1.0739 0.0842 0.5711 0.066 Uiso 1 1 calc R . .
H10B H 1.1726 0.1745 0.5759 0.066 Uiso 1 1 calc R . .
C108 C 1.1843(4) 0.0512(4) 0.5214(3) 0.0577(14) Uani 1 1 d . . .
H10C H 1.2297 0.0858 0.4935 0.069 Uiso 1 1 calc R . .
H10D H 1.1346 -0.006 0.495 0.069 Uiso 1 1 calc R . .
C109 C 1.2525(5) 0.0135(5) 0.5756(3) 0.0720(17) Uani 1 1 d . . .
H10E H 1.2987 0.0706 0.604 0.086 Uiso 1 1 calc R . .
H10F H 1.2067 -0.0255 0.6017 0.086 Uiso 1 1 calc R . .
C110 C 1.3189(6) -0.0499(6) 0.5505(4) 0.093(2) Uani 1 1 d . . .
H11A H 1.3596 -0.0715 0.5866 0.139 Uiso 1 1 calc R . .
H11B H 1.3659 -0.0113 0.5257 0.139 Uiso 1 1 calc R . .
H11C H 1.2736 -0.1073 0.5231 0.139 Uiso 1 1 calc R . .
C111 C 1.2177(4) 0.4155(4) 0.2897(2) 0.0524(12) Uani 1 1 d . . .
H111 H 1.2439 0.4793 0.3122 0.063 Uiso 1 1 calc R . .
C112 C 1.2054(4) 0.3919(4) 0.2206(2) 0.0527(13) Uani 1 1 d . . .
H112 H 1.222 0.437 0.1904 0.063 Uiso 1 1 calc R . .
C113 C 1.1629(4) 0.2864(4) 0.2068(2) 0.0499(12) Uani 1 1 d . . .
H113 H 1.1466 0.2501 0.1658 0.06 Uiso 1 1 calc R . .
C114 C 1.1497(4) 0.2461(4) 0.2672(2) 0.0513(12) Uani 1 1 d . . .
H114 H 1.1234 0.1791 0.2726 0.062 Uiso 1 1 calc R . .
C115 C 1.1842(4) 0.3280(4) 0.3178(3) 0.0533(13) Uani 1 1 d . . .
H115 H 1.1843 0.3233 0.3621 0.064 Uiso 1 1 calc R . .
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'
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
C111 Fe C112 40.9(2) . . ?
C111 Fe C113 68.1(2) . . ?
C112 Fe C113 40.6(2) . . ?
C111 Fe C115 39.5(2) . . ?
C112 Fe C115 67.9(2) . . ?
C113 Fe C115 68.0(2) . . ?
C111 Fe C114 67.5(2) . . ?
C112 Fe C114 68.2(2) . . ?
C113 Fe C114 40.6(2) . . ?
C115 Fe C114 40.5(2) . . ?
C111 Fe C3 150.2(2) . . ?
C112 Fe C3 116.75(19) . . ?
C113 Fe C3 108.42(18) . . ?
C115 Fe C3 169.0(2) . . ?
C114 Fe C3 130.19(19) . . ?
C111 Fe C4 168.22(19) . . ?
C112 Fe C4 149.77(19) . . ?
C113 Fe C4 117.42(19) . . ?
C115 Fe C4 130.9(2) . . ?
C114 Fe C4 109.3(2) . . ?
C3 Fe C4 40.45(17) . . ?
C111 Fe C2 117.5(2) . . ?
C112 Fe C2 108.1(2) . . ?
C113 Fe C2 129.57(19) . . ?
C115 Fe C2 149.74(19) . . ?
C114 Fe C2 168.31(18) . . ?
C3 Fe C2 40.47(16) . . ?
C4 Fe C2 67.98(18) . . ?
C111 Fe C1 109.46(19) . . ?
C112 Fe C1 130.0(2) . . ?
C113 Fe C1 168.0(2) . . ?
C115 Fe C1 118.12(19) . . ?
C114 Fe C1 150.52(19) . . ?
C3 Fe C1 67.49(16) . . ?
C4 Fe C1 67.38(17) . . ?
C2 Fe C1 40.15(16) . . ?
C111 Fe C5 130.27(19) . . ?
C112 Fe C5 168.37(19) . . ?
C113 Fe C5 150.4(2) . . ?
C115 Fe C5 109.9(2) . . ?
C114 Fe C5 118.1(2) . . ?
C3 Fe C5 67.65(17) . . ?
C4 Fe C5 40.15(16) . . ?
C2 Fe C5 67.65(17) . . ?
C1 Fe C5 39.95(18) . . ?
C5 C1 C2 108.8(4) . . ?
C5 C1 C6 124.0(4) . . ?
C2 C1 C6 123.5(4) . . ?
C5 C1 Fe 70.1(3) . . ?
C2 C1 Fe 70.0(2) . . ?
C6 C1 Fe 143.3(3) . . ?
C1 C2 C3 107.4(4) . . ?
C1 C2 C7 124.9(4) . . ?
C3 C2 C7 123.9(4) . . ?
C1 C2 Fe 69.9(3) . . ?
C3 C2 Fe 69.7(3) . . ?
C7 C2 Fe 143.1(3) . . ?
C2 C3 C4 107.9(4) . . ?
C2 C3 C8 124.2(4) . . ?
C4 C3 C8 124.5(4) . . ?
C2 C3 Fe 69.8(2) . . ?
C4 C3 Fe 69.8(2) . . ?
C8 C3 Fe 142.6(3) . . ?
C5 C4 C3 107.8(4) . . ?
C5 C4 C9 124.9(4) . . ?
C3 C4 C9 123.6(4) . . ?
C5 C4 Fe 70.0(3) . . ?
C3 C4 Fe 69.7(3) . . ?
C9 C4 Fe 142.9(3) . . ?
C1 C5 C4 108.1(4) . . ?
C1 C5 C10 124.7(4) . . ?
C4 C5 C10 123.6(4) . . ?
C1 C5 Fe 69.9(3) . . ?
C4 C5 Fe 69.8(3) . . ?
C10 C5 Fe 143.1(3) . . ?
C1 C6 C61 115.4(4) . . ?
C1 C6 C20 105.8(4) . . ?
C61 C6 C20 113.8(4) . . ?
C1 C6 C11 105.9(3) . . ?
C61 C6 C11 114.3(4) . . ?
C20 C6 C11 100.1(4) . . ?
C2 C7 C71 117.6(4) . . ?
C2 C7 C12 105.5(4) . . ?
C71 C7 C12 112.2(4) . . ?
C2 C7 C13 105.9(4) . . ?
C71 C7 C13 114.3(4) . . ?
C12 C7 C13 99.5(3) . . ?
C3 C8 C81 116.1(4) . . ?
C3 C8 C15 105.9(4) . . ?
C81 C8 C15 115.1(4) . . ?
C3 C8 C14 106.0(3) . . ?
C81 C8 C14 112.3(4) . . ?
C15 C8 C14 99.9(4) . . ?
C4 C9 C91 115.6(4) . . ?
C4 C9 C17 105.7(4) . . ?
C91 C9 C17 114.5(4) . . ?
C4 C9 C16 105.8(4) . . ?
C91 C9 C16 113.2(4) . . ?
C17 C9 C16 100.6(4) . . ?
C5 C10 C101 118.0(4) . . ?
C5 C10 C18 105.4(3) . . ?
C101 C10 C18 111.2(4) . . ?
C5 C10 C19 105.4(4) . . ?
C101 C10 C19 115.1(3) . . ?
C18 C10 C19 99.8(4) . . ?
C12 C11 C21 118.8(4) . . ?
C12 C11 C6 124.9(4) . . ?
C21 C11 C6 110.4(4) . . ?
C11 C12 C22 119.7(4) . . ?
C11 C12 C7 124.3(4) . . ?
C22 C12 C7 109.9(4) . . ?
C14 C13 C23 119.3(4) . . ?
C14 C13 C7 124.6(4) . . ?
C23 C13 C7 109.9(4) . . ?
C13 C14 C24 119.8(4) . . ?
C13 C14 C8 124.4(4) . . ?
C24 C14 C8 109.6(4) . . ?
C16 C15 C25 119.7(4) . . ?
C16 C15 C8 124.3(4) . . ?
C25 C15 C8 109.7(4) . . ?
C15 C16 C26 119.0(4) . . ?
C15 C16 C9 125.2(4) . . ?
C26 C16 C9 109.4(4) . . ?
C18 C17 C27 118.6(4) . . ?
C18 C17 C9 124.2(4) . . ?
C27 C17 C9 110.0(4) . . ?
C17 C18 C28 119.5(4) . . ?
C17 C18 C10 125.1(4) . . ?
C28 C18 C10 110.4(4) . . ?
C20 C19 C29 119.6(4) . . ?
C20 C19 C10 124.5(4) . . ?
C29 C19 C10 109.3(4) . . ?
C19 C20 C30 118.9(4) . . ?
C19 C20 C6 125.0(4) . . ?
C30 C20 C6 109.7(4) . . ?
C31 C21 C11 121.9(4) . . ?
C31 C21 C30 120.3(4) . . ?
C11 C21 C30 107.7(4) . . ?
C32 C22 C12 121.4(4) . . ?
C32 C22 C23 120.5(4) . . ?
C12 C22 C23 108.7(4) . . ?
C33 C23 C13 121.8(4) . . ?
C33 C23 C22 119.1(4) . . ?
C13 C23 C22 108.7(4) . . ?
C34 C24 C14 121.5(4) . . ?
C34 C24 C25 119.9(4) . . ?
C14 C24 C25 108.6(4) . . ?
C35 C25 C15 121.8(5) . . ?
C35 C25 C24 119.7(4) . . ?
C15 C25 C24 109.1(4) . . ?
C36 C26 C16 121.5(5) . . ?
C36 C26 C27 119.9(4) . . ?
C16 C26 C27 108.4(4) . . ?
C37 C27 C17 122.2(4) . . ?
C37 C27 C26 119.8(4) . . ?
C17 C27 C26 108.6(4) . . ?
C38 C28 C18 121.9(4) . . ?
C38 C28 C29 119.9(5) . . ?
C18 C28 C29 108.3(4) . . ?
C39 C29 C19 121.6(5) . . ?
C39 C29 C28 119.3(4) . . ?
C19 C29 C28 108.8(4) . . ?
C40 C30 C21 119.6(4) . . ?
C40 C30 C20 122.0(5) . . ?
C21 C30 C20 108.9(4) . . ?
C21 C31 C32 119.0(4) . . ?
C21 C31 C41 120.2(5) . . ?
C32 C31 C41 108.4(4) . . ?
C22 C32 C31 119.1(4) . . ?
C22 C32 C42 119.8(4) . . ?
C31 C32 C42 108.1(4) . . ?
C23 C33 C34 118.7(4) . . ?
C23 C33 C43 120.7(4) . . ?
C34 C33 C43 108.4(4) . . ?
C24 C34 C33 118.8(4) . . ?
C24 C34 C44 120.4(5) . . ?
C33 C34 C44 108.0(4) . . ?
C25 C35 C36 119.2(4) . . ?
C25 C35 C45 120.5(5) . . ?
C36 C35 C45 107.6(4) . . ?
C26 C36 C35 118.7(4) . . ?
C26 C36 C46 120.2(4) . . ?
C35 C36 C46 108.9(4) . . ?
C27 C37 C38 118.8(4) . . ?
C27 C37 C47 120.4(4) . . ?
C38 C37 C47 107.9(4) . . ?
C28 C38 C37 118.8(4) . . ?
C28 C38 C48 120.2(5) . . ?
C37 C38 C48 108.2(4) . . ?
C29 C39 C40 118.8(4) . . ?
C29 C39 C49 120.6(5) . . ?
C40 C39 C49 108.9(4) . . ?
C30 C40 C39 119.0(4) . . ?
C30 C40 C50 120.3(5) . . ?
C39 C40 C50 107.7(4) . . ?
C50 C41 C31 120.7(4) . . ?
C50 C41 C51 119.1(5) . . ?
C31 C41 C51 107.7(4) . . ?
C43 C42 C51 120.0(5) . . ?
C43 C42 C32 120.1(4) . . ?
C51 C42 C32 107.9(4) . . ?
C42 C43 C33 119.7(4) . . ?
C42 C43 C52 120.6(4) . . ?
C33 C43 C52 107.9(4) . . ?
C45 C44 C52 120.5(5) . . ?
C45 C44 C34 119.7(5) . . ?
C52 C44 C34 107.5(4) . . ?
C44 C45 C53 120.3(5) . . ?
C44 C45 C35 119.9(4) . . ?
C53 C45 C35 107.6(4) . . ?
C47 C46 C53 120.7(5) . . ?
C47 C46 C36 120.0(4) . . ?
C53 C46 C36 108.0(4) . . ?
C46 C47 C54 119.3(5) . . ?
C46 C47 C37 119.7(4) . . ?
C54 C47 C37 108.0(4) . . ?
C49 C48 C38 120.0(4) . . ?
C49 C48 C54 120.3(5) . . ?
C38 C48 C54 108.5(4) . . ?
C48 C49 C39 120.1(5) . . ?
C48 C49 C55 119.7(4) . . ?
C39 C49 C55 107.6(4) . . ?
C41 C50 C55 121.3(4) . . ?
C41 C50 C40 119.0(4) . . ?
C55 C50 C40 107.3(4) . . ?
C56 C51 C42 119.8(4) . . ?
C56 C51 C41 120.5(5) . . ?
C42 C51 C41 107.8(4) . . ?
C57 C52 C43 119.8(4) . . ?
C57 C52 C44 119.2(5) . . ?
C43 C52 C44 108.2(4) . . ?
C58 C53 C46 120.1(5) . . ?
C58 C53 C45 119.1(5) . . ?
C46 C53 C45 107.8(4) . . ?
C59 C54 C48 120.2(5) . . ?
C59 C54 C47 119.9(5) . . ?
C48 C54 C47 107.4(5) . . ?
C60 C55 C50 119.6(5) . . ?
C60 C55 C49 120.0(5) . . ?
C50 C55 C49 108.5(4) . . ?
C51 C56 C57 120.7(5) . . ?
C51 C56 C60 119.6(5) . . ?
C57 C56 C60 106.9(4) . . ?
C52 C57 C58 120.0(5) . . ?
C52 C57 C56 119.0(5) . . ?
C58 C57 C56 108.9(4) . . ?
C53 C58 C57 120.9(5) . . ?
C53 C58 C59 119.5(5) . . ?
C57 C58 C59 108.1(4) . . ?
C54 C59 C60 119.8(5) . . ?
C54 C59 C58 120.5(5) . . ?
C60 C59 C58 107.7(5) . . ?
C55 C60 C59 119.9(5) . . ?
C55 C60 C56 119.9(5) . . ?
C59 C60 C56 108.4(4) . . ?
C66 C61 C62 118.2(4) . . ?
C66 C61 C6 121.7(4) . . ?
C62 C61 C6 120.0(4) . . ?
C63 C62 C61 120.6(5) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 121.3(5) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C63 C64 C65 118.1(5) . . ?
C63 C64 C67 121.3(5) . . ?
C65 C64 C67 120.5(5) . . ?
C64 C65 C66 121.3(5) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C61 C66 C65 120.4(5) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C64 111.8(4) . . ?
C68 C67 H67A 109.3 . . ?
C64 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
C64 C67 H67B 109.3 . . ?
H67A C67 H67B 107.9 . . ?
C67 C68 C69 114.0(5) . . ?
C67 C68 H68A 108.8 . . ?
C69 C68 H68A 108.8 . . ?
C67 C68 H68B 108.8 . . ?
C69 C68 H68B 108.8 . . ?
H68A C68 H68B 107.7 . . ?
C70 C69 C68 114.4(7) . . ?
C70 C69 H69A 108.7 . . ?
C68 C69 H69A 108.7 . . ?
C70 C69 H69B 108.7 . . ?
C68 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 117.2(4) . . ?
C76 C71 C7 122.6(4) . . ?
C72 C71 C7 120.2(4) . . ?
C73 C72 C71 121.6(4) . . ?
C73 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
C72 C73 C74 121.4(4) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C75 C74 C73 116.7(5) . . ?
C75 C74 C77 120.3(4) . . ?
C73 C74 C77 122.9(5) . . ?
C76 C75 C74 122.4(5) . . ?
C76 C75 H75 118.8 . . ?
C74 C75 H75 118.8 . . ?
C71 C76 C75 120.5(4) . . ?
C71 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C78 C77 C74 114.5(5) . . ?
C78 C77 H77A 108.6 . . ?
C74 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
C74 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 C79 114.1(6) . . ?
C77 C78 H78A 108.7 . . ?
C79 C78 H78A 108.7 . . ?
C77 C78 H78B 108.7 . . ?
C79 C78 H78B 108.7 . . ?
H78A C78 H78B 107.6 . . ?
C78 C79 C80 113.6(7) . . ?
C78 C79 H79A 108.8 . . ?
C80 C79 H79A 108.8 . . ?
C78 C79 H79B 108.8 . . ?
C80 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 117.7(4) . . ?
C82 C81 C8 120.2(4) . . ?
C86 C81 C8 122.1(4) . . ?
C83 C82 C81 121.2(4) . . ?
C83 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C82 C83 C84 121.5(5) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 H83 119.3 . . ?
C85 C84 C83 117.4(4) . . ?
C85 C84 C87 120.7(5) . . ?
C83 C84 C87 121.9(5) . . ?
C84 C85 C86 121.6(5) . . ?
C84 C85 H85 119.2 . . ?
C86 C85 H85 119.2 . . ?
C85 C86 C81 120.6(5) . . ?
C85 C86 H86 119.7 . . ?
C81 C86 H86 119.7 . . ?
C88 C87 C84 113.6(4) . . ?
C88 C87 H87A 108.8 . . ?
C84 C87 H87A 108.8 . . ?
C88 C87 H87B 108.8 . . ?
C84 C87 H87B 108.8 . . ?
H87A C87 H87B 107.7 . . ?
C87 C88 C89 112.9(5) . . ?
C87 C88 H88A 109 . . ?
C89 C88 H88A 109 . . ?
C87 C88 H88B 109 . . ?
C89 C88 H88B 109 . . ?
H88A C88 H88B 107.8 . . ?
C88 C89 C90 112.7(6) . . ?
C88 C89 H89A 109 . . ?
C90 C89 H89A 109 . . ?
C88 C89 H89B 109 . . ?
C90 C89 H89B 109 . . ?
H89A C89 H89B 107.8 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 C96 117.6(5) . . ?
C92 C91 C9 119.6(4) . . ?
C96 C91 C9 122.7(4) . . ?
C91 C92 C93 121.2(5) . . ?
C91 C92 H92 119.4 . . ?
C93 C92 H92 119.4 . . ?
C92 C93 C94 121.4(5) . . ?
C92 C93 H93 119.3 . . ?
C94 C93 H93 119.3 . . ?
C95 C94 C93 117.1(5) . . ?
C95 C94 C97 122.4(6) . . ?
C93 C94 C97 120.5(6) . . ?
C96 C95 C94 121.2(5) . . ?
C96 C95 H95 119.4 . . ?
C94 C95 H95 119.4 . . ?
C95 C96 C91 121.2(5) . . ?
C95 C96 H96 119.4 . . ?
C91 C96 H96 119.4 . . ?
C98 C97 C94 113.7(5) . . ?
C98 C97 H97A 108.8 . . ?
C94 C97 H97A 108.8 . . ?
C98 C97 H97B 108.8 . . ?
C94 C97 H97B 108.8 . . ?
H97A C97 H97B 107.7 . . ?
C99 C98 C97 118.6(7) . . ?
C99 C98 H98A 107.7 . . ?
C97 C98 H98A 107.7 . . ?
C99 C98 H98B 107.7 . . ?
C97 C98 H98B 107.7 . . ?
H98A C98 H98B 107.1 . . ?
C98 C99 C100 115.4(7) . . ?
C98 C99 H99A 108.4 . . ?
C100 C99 H99A 108.4 . . ?
C98 C99 H99B 108.4 . . ?
C100 C99 H99B 108.4 . . ?
H99A C99 H99B 107.5 . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C102 C101 C106 118.3(4) . . ?
C102 C101 C10 119.1(4) . . ?
C106 C101 C10 122.5(4) . . ?
C101 C102 C103 120.9(4) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C102 C103 C104 121.7(5) . . ?
C102 C103 H103 119.2 . . ?
C104 C103 H103 119.2 . . ?
C103 C104 C105 116.0(4) . . ?
C103 C104 C107 123.1(5) . . ?
C105 C104 C107 120.9(4) . . ?
C106 C105 C104 123.3(4) . . ?
C106 C105 H105 118.3 . . ?
C104 C105 H105 118.3 . . ?
C105 C106 C101 119.8(5) . . ?
C105 C106 H106 120.1 . . ?
C101 C106 H106 120.1 . . ?
C104 C107 C108 116.7(4) . . ?
C104 C107 H10A 108.1 . . ?
C108 C107 H10A 108.1 . . ?
C104 C107 H10B 108.1 . . ?
C108 C107 H10B 108.1 . . ?
H10A C107 H10B 107.3 . . ?
C107 C108 C109 113.8(5) . . ?
C107 C108 H10C 108.8 . . ?
C109 C108 H10C 108.8 . . ?
C107 C108 H10D 108.8 . . ?
C109 C108 H10D 108.8 . . ?
H10C C108 H10D 107.7 . . ?
C110 C109 C108 113.2(5) . . ?
C110 C109 H10E 108.9 . . ?
C108 C109 H10E 108.9 . . ?
C110 C109 H10F 108.9 . . ?
C108 C109 H10F 108.9 . . ?
H10E C109 H10F 107.7 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C115 C111 C112 109.0(5) . . ?
C115 C111 Fe 70.9(3) . . ?
C112 C111 Fe 69.6(3) . . ?
C115 C111 H111 125.5 . . ?
C112 C111 H111 125.5 . . ?
Fe C111 H111 125.6 . . ?
C113 C112 C111 107.1(5) . . ?
C113 C112 Fe 70.0(3) . . ?
C111 C112 Fe 69.4(3) . . ?
C113 C112 H112 126.5 . . ?
C111 C112 H112 126.5 . . ?
Fe C112 H112 125.7 . . ?
C112 C113 C114 108.0(5) . . ?
C112 C113 Fe 69.5(3) . . ?
C114 C113 Fe 70.2(3) . . ?
C112 C113 H113 126 . . ?
C114 C113 H113 126 . . ?
Fe C113 H113 125.9 . . ?
C115 C114 C113 107.3(5) . . ?
C115 C114 Fe 69.5(3) . . ?
C113 C114 Fe 69.2(3) . . ?
C115 C114 H114 126.3 . . ?
C113 C114 H114 126.3 . . ?
Fe C114 H114 126.5 . . ?
C111 C115 C114 108.5(5) . . ?
C111 C115 Fe 69.6(3) . . ?
C114 C115 Fe 70.0(3) . . ?
C111 C115 H115 125.7 . . ?
C114 C115 H115 125.7 . . ?
Fe C115 H115 126.2 . . ?
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 C111 2.048(5) . ?
Fe C112 2.051(5) . ?
Fe C113 2.058(5) . ?
Fe C115 2.064(5) . ?
Fe C114 2.071(5) . ?
Fe C3 2.083(4) . ?
Fe C4 2.083(5) . ?
Fe C2 2.085(5) . ?
Fe C1 2.083(4) . ?
Fe C5 2.086(5) . ?
C1 C5 1.424(7) . ?
C1 C2 1.431(6) . ?
C1 C6 1.519(6) . ?
C2 C3 1.441(6) . ?
C2 C7 1.510(6) . ?
C3 C4 1.440(6) . ?
C3 C8 1.505(6) . ?
C4 C5 1.431(6) . ?
C4 C9 1.513(6) . ?
C5 C10 1.511(6) . ?
C6 C61 1.524(6) . ?
C6 C20 1.533(6) . ?
C6 C11 1.541(6) . ?
C7 C71 1.519(6) . ?
C7 C12 1.552(6) . ?
C7 C13 1.557(6) . ?
C8 C81 1.530(6) . ?
C8 C15 1.551(6) . ?
C8 C14 1.556(6) . ?
C9 C91 1.531(6) . ?
C9 C17 1.536(6) . ?
C9 C16 1.548(6) . ?
C10 C101 1.531(6) . ?
C10 C18 1.541(6) . ?
C10 C19 1.550(6) . ?
C11 C12 1.377(6) . ?
C11 C21 1.439(6) . ?
C12 C22 1.440(6) . ?
C13 C14 1.366(6) . ?
C13 C23 1.435(6) . ?
C14 C24 1.436(6) . ?
C15 C16 1.362(7) . ?
C15 C25 1.433(6) . ?
C16 C26 1.448(6) . ?
C17 C18 1.383(6) . ?
C17 C27 1.440(6) . ?
C18 C28 1.432(7) . ?
C19 C20 1.375(7) . ?
C19 C29 1.445(6) . ?
C20 C30 1.446(6) . ?
C21 C31 1.388(6) . ?
C21 C30 1.448(7) . ?
C22 C32 1.387(6) . ?
C22 C23 1.451(6) . ?
C23 C33 1.393(6) . ?
C24 C34 1.391(7) . ?
C24 C25 1.454(7) . ?
C25 C35 1.387(7) . ?
C26 C36 1.399(7) . ?
C26 C27 1.457(6) . ?
C27 C37 1.385(7) . ?
C28 C38 1.392(7) . ?
C28 C29 1.449(7) . ?
C29 C39 1.396(7) . ?
C30 C40 1.390(7) . ?
C31 C32 1.436(6) . ?
C31 C41 1.444(7) . ?
C32 C42 1.451(7) . ?
C33 C34 1.444(7) . ?
C33 C43 1.445(7) . ?
C34 C44 1.459(7) . ?
C35 C36 1.426(7) . ?
C35 C45 1.461(7) . ?
C36 C46 1.448(7) . ?
C37 C38 1.440(7) . ?
C37 C47 1.460(7) . ?
C38 C48 1.446(7) . ?
C39 C40 1.440(7) . ?
C39 C49 1.440(7) . ?
C40 C50 1.471(7) . ?
C41 C50 1.385(7) . ?
C41 C51 1.456(7) . ?
C42 C43 1.390(7) . ?
C42 C51 1.445(7) . ?
C43 C52 1.450(7) . ?
C44 C45 1.381(7) . ?
C44 C52 1.453(7) . ?
C45 C53 1.457(7) . ?
C46 C47 1.397(7) . ?
C46 C53 1.437(7) . ?
C47 C54 1.454(7) . ?
C48 C49 1.379(7) . ?
C48 C54 1.451(7) . ?
C49 C55 1.458(7) . ?
C50 C55 1.444(7) . ?
C51 C56 1.391(7) . ?
C52 C57 1.402(7) . ?
C53 C58 1.392(7) . ?
C54 C59 1.386(7) . ?
C55 C60 1.393(7) . ?
C56 C57 1.459(7) . ?
C56 C60 1.461(7) . ?
C57 C58 1.438(8) . ?
C58 C59 1.455(7) . ?
C59 C60 1.452(7) . ?
C61 C66 1.391(7) . ?
C61 C62 1.403(7) . ?
C62 C63 1.392(7) . ?
C62 H62 0.93 . ?
C63 C64 1.388(7) . ?
C63 H63 0.93 . ?
C64 C65 1.389(8) . ?
C64 C67 1.519(7) . ?
C65 C66 1.401(7) . ?
C65 H65 0.93 . ?
C66 H66 0.93 . ?
C67 C68 1.514(8) . ?
C67 H67A 0.97 . ?
C67 H67B 0.97 . ?
C68 C69 1.539(8) . ?
C68 H68A 0.97 . ?
C68 H68B 0.97 . ?
C69 C70 1.475(11) . ?
C69 H69A 0.97 . ?
C69 H69B 0.97 . ?
C70 H70A 0.96 . ?
C70 H70B 0.96 . ?
C70 H70C 0.96 . ?
C71 C76 1.387(6) . ?
C71 C72 1.405(6) . ?
C72 C73 1.374(7) . ?
C72 H72 0.93 . ?
C73 C74 1.392(7) . ?
C73 H73 0.93 . ?
C74 C75 1.389(7) . ?
C74 C77 1.506(7) . ?
C75 C76 1.388(7) . ?
C75 H75 0.93 . ?
C76 H76 0.93 . ?
C77 C78 1.484(9) . ?
C77 H77A 0.97 . ?
C77 H77B 0.97 . ?
C78 C79 1.533(12) . ?
C78 H78A 0.97 . ?
C78 H78B 0.97 . ?
C79 C80 1.540(12) . ?
C79 H79A 0.97 . ?
C79 H79B 0.97 . ?
C80 H80A 0.96 . ?
C80 H80B 0.96 . ?
C80 H80C 0.96 . ?
C81 C82 1.394(7) . ?
C81 C86 1.397(6) . ?
C82 C83 1.384(6) . ?
C82 H82 0.93 . ?
C83 C84 1.391(7) . ?
C83 H83 0.93 . ?
C84 C85 1.390(7) . ?
C84 C87 1.514(6) . ?
C85 C86 1.391(7) . ?
C85 H85 0.93 . ?
C86 H86 0.93 . ?
C87 C88 1.505(7) . ?
C87 H87A 0.97 . ?
C87 H87B 0.97 . ?
C88 C89 1.520(7) . ?
C88 H88A 0.97 . ?
C88 H88B 0.97 . ?
C89 C90 1.525(9) . ?
C89 H89A 0.97 . ?
C89 H89B 0.97 . ?
C90 H90A 0.96 . ?
C90 H90B 0.96 . ?
C90 H90C 0.96 . ?
C91 C92 1.383(7) . ?
C91 C96 1.389(7) . ?
C92 C93 1.383(7) . ?
C92 H92 0.93 . ?
C93 C94 1.390(8) . ?
C93 H93 0.93 . ?
C94 C95 1.390(8) . ?
C94 C97 1.510(7) . ?
C95 C96 1.383(7) . ?
C95 H95 0.93 . ?
C96 H96 0.93 . ?
C97 C98 1.492(9) . ?
C97 H97A 0.97 . ?
C97 H97B 0.97 . ?
C98 C99 1.466(10) . ?
C98 H98A 0.97 . ?
C98 H98B 0.97 . ?
C99 C100 1.537(10) . ?
C99 H99A 0.97 . ?
C99 H99B 0.97 . ?
C100 H10G 0.96 . ?
C100 H10H 0.96 . ?
C100 H10I 0.96 . ?
C101 C102 1.388(6) . ?
C101 C106 1.399(6) . ?
C102 C103 1.391(7) . ?
C102 H102 0.93 . ?
C103 C104 1.397(7) . ?
C103 H103 0.93 . ?
C104 C105 1.396(7) . ?
C104 C107 1.507(7) . ?
C105 C106 1.375(7) . ?
C105 H105 0.93 . ?
C106 H106 0.93 . ?
C107 C108 1.512(7) . ?
C107 H10A 0.97 . ?
C107 H10B 0.97 . ?
C108 C109 1.527(7) . ?
C108 H10C 0.97 . ?
C108 H10D 0.97 . ?
C109 C110 1.502(9) . ?
C109 H10E 0.97 . ?
C109 H10F 0.97 . ?
C110 H11A 0.96 . ?
C110 H11B 0.96 . ?
C110 H11C 0.96 . ?
C111 C115 1.388(8) . ?
C111 C112 1.433(7) . ?
C111 H111 0.93 . ?
C112 C113 1.425(7) . ?
C112 H112 0.93 . ?
C113 C114 1.431(7) . ?
C113 H113 0.93 . ?
C114 C115 1.430(7) . ?
C114 H114 0.93 . ?
C115 H115 0.93 . ?
