#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:05:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178548 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/55/4065536.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_4065536
loop_
_publ_author_name
'Lei, Hao'
'Guo, Jing-Dong'
'Fettinger, James C.'
'Nagase, Shigeru'
'Power, Philip P.'
_publ_section_title
;
 Synthesis, Characterization, and CO Elimination of Ferrio-Substituted
 Two-Coordinate Germylenes and Stannylenes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6316
_journal_paper_doi               10.1021/om200912x
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C84 H108 Fe2 O2 Sn2, 3(C7 H8)'
_chemical_formula_sum            'C105 H132 Fe2 O2 Sn2'
_chemical_formula_weight         1775.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                114.251(2)
_cell_angle_beta                 107.508(2)
_cell_angle_gamma                99.328(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1938(17)
_cell_length_b                   15.366(2)
_cell_length_c                   15.715(2)
_cell_measurement_reflns_used    4376
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.66
_cell_volume                     2219.9(5)
_computing_cell_refinement       'SAINT (7.68A) (Bruker, 2009)'
_computing_data_collection       'Apex2 (2010-11.3) (Bruker, 2010)'
_computing_data_reduction        'SAINT (7.68A) (Bruker, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10201
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   'Empirical, Twinabs'
_exptl_absorpt_process_details   'TWINABS V2008/4 (Sheldrick, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_refine_diff_density_max         3.035
_refine_diff_density_min         -2.673
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         10201
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+5.0652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                9386
_reflns_number_total             10201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200912x_si_002.cif
_cod_data_source_block           hl93tw58
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2220.0(6)
_cod_database_code               4065536
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
Sn1 Sn 0.50389(2) 0.899523(17) 0.00047(2) 0.01749(8) Uani 1 1 d . . .
Fe1 Fe 0.34552(11) 0.99310(8) 0.03217(10) 0.01683(14) Uani 0.52 1 d P . 1
C37 C 0.4624(8) 1.0684(6) 0.1585(6) 0.0208(15) Uani 0.52 1 d P A 1
O37 O 0.5443(8) 1.1169(5) 0.2415(5) 0.0346(15) Uani 0.52 1 d P A 1
C38 C 0.1936(9) 0.8791(6) 0.0122(7) 0.047(3) Uani 0.52 1 d PG B 1
H38 H 0.2068 0.8374 0.0428 0.056 Uiso 0.52 1 calc PR B 1
C39 C 0.1685(7) 0.9718(6) 0.0545(5) 0.044(3) Uani 0.52 1 d PG B 1
H39 H 0.1620 1.0031 0.1183 0.053 Uiso 0.52 1 calc PR B 1
C40 C 0.1549(7) 1.0095(5) -0.0154(5) 0.0213(17) Uani 0.52 1 d PGU B 1
H40 H 0.1376 1.0705 -0.0066 0.026 Uiso 0.52 1 calc PR B 1
C41 C 0.1716(7) 0.9401(5) -0.1009(4) 0.0287(19) Uani 0.52 1 d PG B 1
H41 H 0.1674 0.9464 -0.1593 0.034 Uiso 0.52 1 calc PR B 1
C42 C 0.1955(8) 0.8594(4) -0.0838(6) 0.041(2) Uani 0.52 1 d PGU B 1
H42 H 0.2102 0.8024 -0.1288 0.049 Uiso 0.52 1 calc PR B 1
Fe2 Fe 0.31057(12) 0.96285(9) -0.03273(11) 0.01683(14) Uani 0.48 1 d P . 2
C43 C 0.2957(10) 0.9153(7) -0.1605(8) 0.030(2) Uani 0.48 1 d P C 2
O43 O 0.2852(9) 0.8835(6) -0.2441(6) 0.0411(18) Uani 0.48 1 d P C 2
C44 C 0.1582(9) 0.8704(5) -0.0286(7) 0.047(3) Uani 0.48 1 d PG D 2
H44 H 0.1272 0.7987 -0.0664 0.056 Uiso 0.48 1 calc PR D 2
C45 C 0.2629(8) 0.9311(6) 0.0702(6) 0.055(4) Uani 0.48 1 d PG D 2
H45 H 0.3143 0.9070 0.1101 0.066 Uiso 0.48 1 calc PR D 2
C46 C 0.2772(8) 1.0339(6) 0.0990(5) 0.037(2) Uani 0.48 1 d PG D 2
H46 H 0.3399 1.0908 0.1615 0.045 Uiso 0.48 1 calc PR D 2
C47 C 0.1814(8) 1.0369(5) 0.0179(6) 0.024(2) Uani 0.48 1 d PGU D 2
H47 H 0.1687 1.0960 0.0166 0.029 Uiso 0.48 1 calc PR D 2
C48 C 0.1078(7) 0.9358(6) -0.0610(5) 0.044(3) Uani 0.48 1 d PG D 2
H48 H 0.0373 0.9155 -0.1242 0.053 Uiso 0.48 1 calc PR D 2
C1 C 0.4683(4) 0.7539(3) -0.0013(4) 0.0193(6) Uani 1 1 d . . .
C2 C 0.5015(4) 0.7522(3) 0.0913(4) 0.0216(8) Uani 1 1 d . . .
C3 C 0.4545(5) 0.6622(4) 0.0912(4) 0.0275(9) Uani 1 1 d . . .
H3 H 0.4770 0.6614 0.1542 0.033 Uiso 1 1 calc R . .
C4 C 0.3753(4) 0.5738(3) 0.0001(5) 0.0271(7) Uani 1 1 d . . .
H4 H 0.3389 0.5140 0.0008 0.033 Uiso 1 1 calc R . .
C5 C 0.3496(4) 0.5734(3) -0.0923(4) 0.0263(9) Uani 1 1 d . . .
H5 H 0.2999 0.5119 -0.1546 0.032 Uiso 1 1 calc R . .
C6 C 0.3957(4) 0.6622(3) -0.0952(4) 0.0218(8) Uani 1 1 d . . .
C7 C 0.5963(4) 0.8439(3) 0.1916(4) 0.0229(8) Uani 1 1 d . . .
C8 C 0.5546(5) 0.8984(3) 0.2674(4) 0.0283(9) Uani 1 1 d . . .
C9 C 0.6482(5) 0.9821(3) 0.3596(4) 0.0325(10) Uani 1 1 d . . .
H9 H 0.6186 1.0197 0.4095 0.039 Uiso 1 1 calc R . .
C10 C 0.7827(5) 1.0122(3) 0.3807(4) 0.0333(10) Uani 1 1 d . . .
C11 C 0.8236(5) 0.9543(4) 0.3067(4) 0.0288(9) Uani 1 1 d . . .
H11 H 0.9153 0.9725 0.3202 0.035 Uiso 1 1 calc R . .
C12 C 0.7349(4) 0.8714(3) 0.2143(4) 0.0257(9) Uani 1 1 d . . .
C13 C 0.4125(5) 0.8648(4) 0.2552(5) 0.0343(11) Uani 1 1 d . . .
H13 H 0.3553 0.8178 0.1810 0.041 Uiso 1 1 calc R . .
C14 C 0.3580(6) 0.9532(5) 0.2927(6) 0.0475(15) Uani 1 1 d . . .
H14A H 0.3972 0.9903 0.3677 0.071 Uiso 1 1 calc R . .
H14B H 0.2614 0.9265 0.2674 0.071 Uiso 1 1 calc R . .
H14C H 0.3811 0.9989 0.2670 0.071 Uiso 1 1 calc R . .
C15 C 0.4007(6) 0.8076(4) 0.3145(5) 0.0410(13) Uani 1 1 d . . .
H15A H 0.4256 0.7469 0.2869 0.061 Uiso 1 1 calc R . .
H15B H 0.3090 0.7880 0.3075 0.061 Uiso 1 1 calc R . .
H15C H 0.4599 0.8514 0.3870 0.061 Uiso 1 1 calc R . .
C16 C 0.8871(6) 1.1061(4) 0.4763(5) 0.0439(13) Uani 1 1 d . . .
H16 H 0.9714 1.0904 0.4952 0.053 Uiso 1 1 calc R . .
C17 C 0.9128(7) 1.1930(4) 0.4520(7) 0.060(2) Uani 1 1 d . . .
H17A H 0.8328 1.2122 0.4367 0.090 Uiso 1 1 calc R . .
H17B H 0.9355 1.1708 0.3926 0.090 Uiso 1 1 calc R . .
H17C H 0.9864 1.2513 0.5110 0.090 Uiso 1 1 calc R . .
C18 C 0.8501(6) 1.1387(4) 0.5679(5) 0.0515(15) Uani 1 1 d . . .
H18A H 0.7708 1.1588 0.5530 0.077 Uiso 1 1 calc R . .
H18B H 0.9237 1.1961 0.6281 0.077 Uiso 1 1 calc R . .
H18C H 0.8320 1.0823 0.5816 0.077 Uiso 1 1 calc R . .
C19 C 0.7883(5) 0.8044(4) 0.1428(4) 0.0334(11) Uani 1 1 d . . .
H19 H 0.7240 0.7787 0.0710 0.040 Uiso 1 1 calc R . .
C20 C 0.9246(5) 0.8591(5) 0.1546(5) 0.0421(13) Uani 1 1 d . . .
H20A H 0.9226 0.9208 0.1505 0.063 Uiso 1 1 calc R . .
H20B H 0.9461 0.8147 0.0999 0.063 Uiso 1 1 calc R . .
H20C H 0.9920 0.8767 0.2211 0.063 Uiso 1 1 calc R . .
C21 C 0.7961(6) 0.7128(4) 0.1577(5) 0.0486(15) Uani 1 1 d . . .
H21A H 0.8586 0.7357 0.2276 0.073 Uiso 1 1 calc R . .
H21B H 0.8265 0.6691 0.1090 0.073 Uiso 1 1 calc R . .
H21C H 0.7082 0.6748 0.1461 0.073 Uiso 1 1 calc R . .
C22 C 0.3764(4) 0.6553(3) -0.1973(4) 0.0217(8) Uani 1 1 d . . .
C23 C 0.4878(4) 0.6665(3) -0.2227(3) 0.0223(8) Uani 1 1 d . . .
C24 C 0.4700(4) 0.6612(3) -0.3165(4) 0.0250(8) Uani 1 1 d . . .
H24 H 0.5446 0.6682 -0.3331 0.030 Uiso 1 1 calc R . .
C25 C 0.3469(4) 0.6461(3) -0.3868(4) 0.0270(9) Uani 1 1 d . . .
C26 C 0.2381(4) 0.6299(4) -0.3633(4) 0.0288(9) Uani 1 1 d . . .
H26 H 0.1526 0.6161 -0.4117 0.035 Uiso 1 1 calc R . .
C27 C 0.2502(4) 0.6332(3) -0.2708(4) 0.0251(9) Uani 1 1 d . . .
C28 C 0.6236(4) 0.6764(4) -0.1525(4) 0.0314(10) Uani 1 1 d . . .
H28 H 0.6403 0.7263 -0.0812 0.038 Uiso 1 1 calc R . .
C29 C 0.7383(5) 0.7156(5) -0.1752(4) 0.0393(12) Uani 1 1 d . . .
H29A H 0.8228 0.7294 -0.1214 0.059 Uiso 1 1 calc R . .
H29B H 0.7346 0.7780 -0.1773 0.059 Uiso 1 1 calc R . .
H29C H 0.7310 0.6647 -0.2414 0.059 Uiso 1 1 calc R . .
C30 C 0.6242(6) 0.5759(5) -0.1545(5) 0.0440(14) Uani 1 1 d . . .
H30A H 0.5591 0.5561 -0.1302 0.066 Uiso 1 1 calc R . .
H30B H 0.7127 0.5837 -0.1099 0.066 Uiso 1 1 calc R . .
H30C H 0.6013 0.5236 -0.2245 0.066 Uiso 1 1 calc R . .
C31 C 0.3301(5) 0.6465(4) -0.4856(4) 0.0315(10) Uani 1 1 d . . .
H31 H 0.2366 0.6429 -0.5191 0.038 Uiso 1 1 calc R . .
C32 C 0.4230(5) 0.7447(5) -0.4664(6) 0.0501(16) Uani 1 1 d . . .
H32A H 0.4069 0.8030 -0.4202 0.075 Uiso 1 1 calc R . .
H32B H 0.4058 0.7443 -0.5315 0.075 Uiso 1 1 calc R . .
H32C H 0.5155 0.7490 -0.4354 0.075 Uiso 1 1 calc R . .
C33 C 0.3532(7) 0.5561(5) -0.5595(5) 0.0466(14) Uani 1 1 d . . .
H33A H 0.4437 0.5571 -0.5278 0.070 Uiso 1 1 calc R . .
H33B H 0.3410 0.5594 -0.6223 0.070 Uiso 1 1 calc R . .
H33C H 0.2897 0.4935 -0.5758 0.070 Uiso 1 1 calc R . .
C34 C 0.1217(5) 0.6051(4) -0.2576(5) 0.0367(11) Uani 1 1 d . . .
H34 H 0.1448 0.6294 -0.1833 0.044 Uiso 1 1 calc R . .
C35 C 0.0204(6) 0.6521(7) -0.2948(7) 0.060(2) Uani 1 1 d . . .
H35A H 0.0663 0.7225 -0.2728 0.090 Uiso 1 1 calc R . .
H35B H -0.0454 0.6497 -0.2657 0.090 Uiso 1 1 calc R . .
H35C H -0.0243 0.6140 -0.3696 0.090 Uiso 1 1 calc R . .
C36 C 0.0555(5) 0.4892(5) -0.3159(6) 0.0491(15) Uani 1 1 d . . .
H36A H 0.0261 0.4644 -0.3895 0.074 Uiso 1 1 calc R . .
H36B H -0.0211 0.4718 -0.3010 0.074 Uiso 1 1 calc R . .
H36C H 0.1195 0.4579 -0.2942 0.074 Uiso 1 1 calc R . .
C51 C 0.2244(5) 0.2102(4) 0.4335(3) 0.0297(8) Uani 1 1 d . . .
C52 C 0.2386(5) 0.1698(4) 0.4996(4) 0.0320(10) Uani 1 1 d . . .
H52 H 0.2192 0.0988 0.4724 0.038 Uiso 1 1 calc R . .
C53 C 0.2801(6) 0.2303(4) 0.6029(4) 0.0369(11) Uani 1 1 d . . .
H53 H 0.2866 0.2008 0.6460 0.044 Uiso 1 1 calc R . .
C54 C 0.3127(6) 0.3344(4) 0.6447(4) 0.0420(10) Uani 1 1 d . . .
H54 H 0.3435 0.3762 0.7165 0.050 Uiso 1 1 calc R . .
C55 C 0.3002(6) 0.3769(4) 0.5816(5) 0.0431(13) Uani 1 1 d . . .
H55 H 0.3216 0.4481 0.6097 0.052 Uiso 1 1 calc R . .
C56 C 0.2560(5) 0.3148(4) 0.4766(4) 0.0352(11) Uani 1 1 d . . .
H56 H 0.2472 0.3444 0.4334 0.042 Uiso 1 1 calc R . .
C57 C 0.1763(6) 0.1448(5) 0.3212(4) 0.0458(12) Uani 1 1 d . . .
H57A H 0.1322 0.1779 0.2859 0.069 Uiso 1 1 calc R . .
H57B H 0.1134 0.0797 0.2997 0.069 Uiso 1 1 calc R . .
H57C H 0.2517 0.1336 0.3041 0.069 Uiso 1 1 calc R . .
C61 C 0.0295(10) 0.5494(7) 0.0051(11) 0.047(3) Uani 0.50 1 d PG E -1
C62 C 0.0876(10) 0.5637(7) 0.1035(10) 0.090(8) Uani 0.50 1 d PG E -1
H62 H 0.1431 0.6290 0.1585 0.108 Uiso 0.50 1 calc PR E -1
C63 C 0.0645(11) 0.4825(11) 0.1214(8) 0.097(7) Uani 0.50 1 d PG E -1
H63 H 0.1042 0.4923 0.1887 0.117 Uiso 0.50 1 calc PR E -1
C64 C -0.0167(12) 0.3869(9) 0.0410(11) 0.069(4) Uani 0.50 1 d PGU E -1
H64 H -0.0325 0.3314 0.0533 0.083 Uiso 0.50 1 calc PR E -1
C65 C -0.0748(10) 0.3726(6) -0.0575(9) 0.073(4) Uani 0.50 1 d PGU E -1
H65 H -0.1303 0.3073 -0.1124 0.087 Uiso 0.50 1 calc PR E -1
C66 C -0.0517(10) 0.4538(9) -0.0754(9) 0.070(6) Uani 0.50 1 d PG E -1
H66 H -0.0914 0.4440 -0.1427 0.084 Uiso 0.50 1 calc PR E -1
C67 C 0.068(3) 0.640(2) 0.002(4) 0.129(11) Uani 0.50 1 d P E -1
H67A H 0.0246 0.6278 -0.0686 0.194 Uiso 0.25 1 calc PR E -1
H67B H 0.1647 0.6640 0.0238 0.194 Uiso 0.25 1 calc PR E -1
H67C H 0.0422 0.6921 0.0470 0.194 Uiso 0.25 1 calc PR E -1
H67D H 0.1297 0.6949 0.0701 0.194 Uiso 0.25 1 calc PR E -1
H67E H -0.0104 0.6586 -0.0224 0.194 Uiso 0.25 1 calc PR E -1
H67F H 0.1121 0.6305 -0.0455 0.194 Uiso 0.25 1 calc PR E -1
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'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 '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
C1 Sn1 Fe2 139.35(9) . 2_675
C1 Sn1 Fe1 139.41(9) . 2_675
Fe2 Sn1 Fe1 19.75(3) 2_675 2_675
C1 Sn1 Fe1 117.82(9) . .
Fe2 Sn1 Fe1 99.69(4) 2_675 .
Fe1 Sn1 Fe1 102.62(3) 2_675 .
C1 Sn1 Fe2 117.77(9) . .
Fe2 Sn1 Fe2 102.84(4) 2_675 .
Fe1 Sn1 Fe2 98.98(4) 2_675 .
Fe1 Sn1 Fe2 19.51(3) . .
C1 Sn1 Sn1 168.45(8) . 2_675
Fe2 Sn1 Sn1 52.05(3) 2_675 2_675
Fe1 Sn1 Sn1 51.56(2) 2_675 2_675
Fe1 Sn1 Sn1 51.06(3) . 2_675
Fe2 Sn1 Sn1 50.79(3) . 2_675
C37 Fe1 C38 113.8(3) . .
C37 Fe1 C42 151.1(3) . .
C38 Fe1 C42 39.93(14) . .
C37 Fe1 C39 100.8(3) . .
C38 Fe1 C39 39.60(12) . .
C42 Fe1 C39 66.48(16) . .
C37 Fe1 C41 159.6(3) . .
C38 Fe1 C41 66.47(16) . .
C42 Fe1 C41 39.58(12) . .
C39 Fe1 C41 65.89(14) . .
C37 Fe1 C40 121.0(3) . .
C38 Fe1 C40 66.11(14) . .
C42 Fe1 C40 66.10(14) . .
C39 Fe1 C40 39.09(11) . .
C41 Fe1 C40 39.08(11) . .
C37 Fe1 Sn1 83.1(3) . 2_675
C38 Fe1 Sn1 162.9(2) . 2_675
C42 Fe1 Sn1 123.0(2) . 2_675
C39 Fe1 Sn1 143.9(2) . 2_675
C41 Fe1 Sn1 98.85(18) . 2_675
C40 Fe1 Sn1 108.60(18) . 2_675
C37 Fe1 Sn1 87.5(2) . .
C38 Fe1 Sn1 99.6(2) . .
C42 Fe1 Sn1 86.61(18) . .
C39 Fe1 Sn1 138.2(2) . .
C41 Fe1 Sn1 112.72(16) . .
C40 Fe1 Sn1 151.01(18) . .
Sn1 Fe1 Sn1 77.38(3) 2_675 .
O37 C37 Fe1 177.1(7) . .
C42 C38 C39 108.0 . .
C42 C38 Fe1 70.1(3) . .
C39 C38 Fe1 71.4(3) . .
C42 C38 H38 126.0 . .
C39 C38 H38 126.0 . .
Fe1 C38 H38 124.1 . .
C38 C39 C40 108.0 . .
C38 C39 Fe1 69.0(3) . .
C40 C39 Fe1 71.2(3) . .
C38 C39 H39 126.0 . .
C40 C39 H39 126.0 . .
Fe1 C39 H39 125.4 . .
C41 C40 C39 108.0 . .
C41 C40 Fe1 69.7(3) . .
C39 C40 Fe1 69.7(3) . .
C41 C40 H40 126.0 . .
C39 C40 H40 126.0 . .
Fe1 C40 H40 126.2 . .
C42 C41 C40 108.0 . .
C42 C41 Fe1 69.0(3) . .
C40 C41 Fe1 71.2(3) . .
C42 C41 H41 126.0 . .
C40 C41 H41 126.0 . .
Fe1 C41 H41 125.4 . .
C41 C42 C38 108.0 . .
C41 C42 Fe1 71.5(3) . .
C38 C42 Fe1 70.0(3) . .
C41 C42 H42 126.0 . .
C38 C42 H42 126.0 . .
Fe1 C42 H42 124.1 . .
C43 Fe2 C45 146.4(4) . .
C43 Fe2 C44 109.5(4) . .
C45 Fe2 C44 40.25(15) . .
C43 Fe2 C46 161.3(4) . .
C45 Fe2 C46 40.08(14) . .
C44 Fe2 C46 67.08(18) . .
C43 Fe2 C48 98.9(4) . .
C45 Fe2 C48 66.90(19) . .
C44 Fe2 C48 39.68(14) . .
C46 Fe2 C48 66.36(16) . .
C43 Fe2 C47 121.9(4) . .
C45 Fe2 C47 66.72(17) . .
C44 Fe2 C47 66.46(17) . .
C46 Fe2 C47 39.43(13) . .
C48 Fe2 C47 39.21(12) . .
C43 Fe2 Sn1 82.5(3) . 2_675
C45 Fe2 Sn1 129.2(3) . 2_675
C44 Fe2 Sn1 167.3(2) . 2_675
C46 Fe2 Sn1 100.2(2) . 2_675
C48 Fe2 Sn1 136.8(2) . 2_675
C47 Fe2 Sn1 104.2(2) . 2_675
C43 Fe2 Sn1 87.1(3) . .
C45 Fe2 Sn1 89.6(2) . .
C44 Fe2 Sn1 106.6(2) . .
C46 Fe2 Sn1 111.6(2) . .
C48 Fe2 Sn1 145.9(2) . .
C47 Fe2 Sn1 151.0(2) . .
Sn1 Fe2 Sn1 77.16(4) 2_675 .
O43 C43 Fe2 179.5(10) . .
C48 C44 C45 108.0 . .
C48 C44 Fe2 71.7(3) . .
C45 C44 Fe2 69.3(3) . .
C48 C44 H44 126.0 . .
C45 C44 H44 126.0 . .
Fe2 C44 H44 124.6 . .
C44 C45 C46 108.0 . .
C44 C45 Fe2 70.5(3) . .
C46 C45 Fe2 71.1(3) . .
C44 C45 H45 126.0 . .
C46 C45 H45 126.0 . .
Fe2 C45 H45 124.0 . .
C47 C46 C45 108.0 . .
C47 C46 Fe2 71.6(3) . .
C45 C46 Fe2 68.8(3) . .
C47 C46 H46 126.0 . .
C45 C46 H46 126.0 . .
Fe2 C46 H46 125.2 . .
C48 C47 C46 108.0 . .
C48 C47 Fe2 70.0(3) . .
C46 C47 Fe2 69.0(3) . .
C48 C47 H47 126.0 . .
C46 C47 H47 126.0 . .
Fe2 C47 H47 126.5 . .
C47 C48 C44 108.0 . .
C47 C48 Fe2 70.8(3) . .
C44 C48 Fe2 68.6(3) . .
C47 C48 H48 126.0 . .
C44 C48 H48 126.0 . .
Fe2 C48 H48 126.2 . .
C2 C1 C6 119.6(3) . .
C2 C1 Sn1 119.5(3) . .
C6 C1 Sn1 120.3(3) . .
C3 C2 C1 119.9(4) . .
C3 C2 C7 118.4(4) . .
C1 C2 C7 121.5(3) . .
C4 C3 C2 120.7(4) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 119.6(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 121.2(4) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 118.7(4) . .
C5 C6 C22 118.7(4) . .
C1 C6 C22 122.3(3) . .
C8 C7 C12 118.5(4) . .
C8 C7 C2 122.3(4) . .
C12 C7 C2 119.0(4) . .
C9 C8 C7 119.4(4) . .
C9 C8 C13 118.9(4) . .
C7 C8 C13 121.6(5) . .
C10 C9 C8 122.5(4) . .
C10 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
C9 C10 C11 117.5(5) . .
C9 C10 C16 124.6(4) . .
C11 C10 C16 117.8(4) . .
C12 C11 C10 122.2(4) . .
C12 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C11 C12 C7 119.9(4) . .
C11 C12 C19 119.1(4) . .
C7 C12 C19 120.7(4) . .
C8 C13 C15 110.4(4) . .
C8 C13 C14 113.5(4) . .
C15 C13 C14 107.9(4) . .
C8 C13 H13 108.3 . .
C15 C13 H13 108.3 . .
C14 C13 H13 108.3 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 C18 113.4(4) . .
C10 C16 C17 109.2(6) . .
C18 C16 C17 110.3(5) . .
C10 C16 H16 107.9 . .
C18 C16 H16 107.9 . .
C17 C16 H16 107.9 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C12 C19 C21 110.6(4) . .
C12 C19 C20 114.2(5) . .
C21 C19 C20 108.8(4) . .
C12 C19 H19 107.7 . .
C21 C19 H19 107.7 . .
C20 C19 H19 107.7 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 118.6(4) . .
C27 C22 C6 122.0(4) . .
C23 C22 C6 119.3(4) . .
C24 C23 C22 119.2(4) . .
C24 C23 C28 119.6(4) . .
C22 C23 C28 121.0(4) . .
C23 C24 C25 122.5(4) . .
C23 C24 H24 118.8 . .
C25 C24 H24 118.8 . .
C26 C25 C24 117.6(4) . .
C26 C25 C31 120.4(4) . .
C24 C25 C31 122.1(4) . .
C25 C26 C27 122.2(4) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C26 C27 C22 119.7(4) . .
C26 C27 C34 117.2(4) . .
C22 C27 C34 122.9(4) . .
C23 C28 C29 114.1(4) . .
C23 C28 C30 110.9(4) . .
C29 C28 C30 109.9(4) . .
C23 C28 H28 107.2 . .
C29 C28 H28 107.2 . .
C30 C28 H28 107.2 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C25 C31 C33 112.3(4) . .
C25 C31 C32 111.6(5) . .
C33 C31 C32 109.3(5) . .
C25 C31 H31 107.9 . .
C33 C31 H31 107.9 . .
C32 C31 H31 107.9 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C27 C34 C35 113.5(4) . .
C27 C34 C36 110.2(4) . .
C35 C34 C36 108.4(5) . .
C27 C34 H34 108.2 . .
C35 C34 H34 108.2 . .
C36 C34 H34 108.2 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C56 C51 C52 117.6(4) . .
C56 C51 C57 120.8(5) . .
C52 C51 C57 121.6(5) . .
C53 C52 C51 121.4(4) . .
C53 C52 H52 119.3 . .
C51 C52 H52 119.3 . .
C52 C53 C54 120.3(5) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
C55 C54 C53 119.7(5) . .
C55 C54 H54 120.1 . .
C53 C54 H54 120.1 . .
C54 C55 C56 119.6(5) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
C55 C56 C51 121.3(5) . .
C55 C56 H56 119.3 . .
C51 C56 H56 119.3 . .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C62 C61 C66 120.0 . .
C62 C61 C67 112(2) . .
C66 C61 C67 128(2) . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C66 C65 C64 120.0 . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 C61 120.0 . .
C65 C66 H66 120.0 . .
C61 C66 H66 120.0 . .
C61 C67 H67A 109.5 . .
C61 C67 H67B 109.5 . .
H67A C67 H67B 108.0 . .
C61 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C61 C67 H67D 109.5 . .
C61 C67 H67E 109.5 . .
H67D C67 H67E 109.5 . .
C61 C67 H67F 109.5 . .
H67D C67 H67F 109.5 . .
H67E C67 H67F 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C1 2.196(3) .
Sn1 Fe2 2.4708(12) 2_675
Sn1 Fe1 2.4780(11) 2_675
Sn1 Fe1 2.4955(11) .
Sn1 Fe2 2.5145(12) .
Sn1 Sn1 3.1092(6) 2_675
Fe1 C37 1.747(9) .
Fe1 C38 2.079(8) .
Fe1 C42 2.080(8) .
Fe1 C39 2.112(6) .
Fe1 C41 2.113(6) .
Fe1 C40 2.132(6) .
Fe1 Sn1 2.4780(11) 2_675
C37 O37 1.164(11) .
C38 C42 1.4200 .
C38 C39 1.4200 .
C38 H38 0.9500 .
C39 C40 1.4200 .
C39 H39 0.9500 .
C40 C41 1.4200 .
C40 H40 0.9500 .
C41 C42 1.4200 .
C41 H41 0.9500 .
C42 H42 0.9500 .
Fe2 C43 1.774(11) .
Fe2 C45 2.056(8) .
Fe2 C44 2.071(9) .
Fe2 C46 2.087(8) .
Fe2 C48 2.111(7) .
Fe2 C47 2.121(7) .
Fe2 Sn1 2.4708(13) 2_675
C43 O43 1.158(13) .
C44 C48 1.4200 .
C44 C45 1.4200 .
C44 H44 0.9500 .
C45 C46 1.4200 .
C45 H45 0.9500 .
C46 C47 1.4200 .
C46 H46 0.9500 .
C47 C48 1.4200 .
C47 H47 0.9500 .
C48 H48 0.9500 .
C1 C2 1.402(6) .
C1 C6 1.422(6) .
C2 C3 1.397(6) .
C2 C7 1.510(6) .
C3 C4 1.390(8) .
C3 H3 0.9500 .
C4 C5 1.389(7) .
C4 H4 0.9500 .
C5 C6 1.402(5) .
C5 H5 0.9500 .
C6 C22 1.508(6) .
C7 C8 1.408(6) .
C7 C12 1.429(6) .
C8 C9 1.403(7) .
C8 C13 1.517(6) .
C9 C10 1.393(7) .
C9 H9 0.9500 .
C10 C11 1.399(7) .
C10 C16 1.523(8) .
C11 C12 1.386(7) .
C11 H11 0.9500 .
C12 C19 1.527(6) .
C13 C15 1.540(7) .
C13 C14 1.546(7) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C18 1.526(8) .
C16 C17 1.541(8) .
C16 H16 1.0000 .
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 C21 1.531(8) .
C19 C20 1.534(7) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.409(6) .
C22 C23 1.426(6) .
C23 C24 1.391(7) .
C23 C28 1.527(6) .
C24 C25 1.394(6) .
C24 H24 0.9500 .
C25 C26 1.390(6) .
C25 C31 1.510(7) .
C26 C27 1.398(7) .
C26 H26 0.9500 .
C27 C34 1.533(6) .
C28 C29 1.530(6) .
C28 C30 1.533(8) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C33 1.523(8) .
C31 C32 1.542(7) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.537(7) .
C34 C36 1.543(9) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C51 C56 1.395(7) .
C51 C52 1.397(7) .
C51 C57 1.487(7) .
C52 C53 1.372(8) .
C52 H52 0.9500 .
C53 C54 1.388(8) .
C53 H53 0.9500 .
C54 C55 1.381(8) .
C54 H54 0.9500 .
C55 C56 1.394(9) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C61 C67 1.425(16) .
C62 C63 1.3900 .
C62 H62 0.9500 .
C63 C64 1.3900 .
C63 H63 0.9500 .
C64 C65 1.3900 .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C67 H67D 0.9800 .
C67 H67E 0.9800 .
C67 H67F 0.9800 .
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_4
C1 Sn1 Fe1 C37 100.3(3) . .
Fe2 Sn1 Fe1 C37 -63.5(3) 2_675 .
Fe1 Sn1 Fe1 C37 -83.4(3) 2_675 .
Fe2 Sn1 Fe1 C37 -164.6(3) . .
Sn1 Sn1 Fe1 C37 -83.4(3) 2_675 .
C1 Sn1 Fe1 C38 -13.5(3) . .
Fe2 Sn1 Fe1 C38 -177.3(2) 2_675 .
Fe1 Sn1 Fe1 C38 162.8(2) 2_675 .
Fe2 Sn1 Fe1 C38 81.6(3) . .
Sn1 Sn1 Fe1 C38 162.8(2) 2_675 .
C1 Sn1 Fe1 C42 -51.4(3) . .
Fe2 Sn1 Fe1 C42 144.8(2) 2_675 .
Fe1 Sn1 Fe1 C42 124.9(2) 2_675 .
Fe2 Sn1 Fe1 C42 43.7(3) . .
Sn1 Sn1 Fe1 C42 124.9(2) 2_675 .
C1 Sn1 Fe1 C39 -3.1(3) . .
Fe2 Sn1 Fe1 C39 -167.0(3) 2_675 .
Fe1 Sn1 Fe1 C39 173.1(3) 2_675 .
Fe2 Sn1 Fe1 C39 91.9(3) . .
Sn1 Sn1 Fe1 C39 173.1(3) 2_675 .
C1 Sn1 Fe1 C41 -81.8(2) . .
Fe2 Sn1 Fe1 C41 114.3(2) 2_675 .
Fe1 Sn1 Fe1 C41 94.4(2) 2_675 .
Fe2 Sn1 Fe1 C41 13.2(2) . .
Sn1 Sn1 Fe1 C41 94.4(2) 2_675 .
C1 Sn1 Fe1 C40 -70.6(4) . .
Fe2 Sn1 Fe1 C40 125.6(4) 2_675 .
Fe1 Sn1 Fe1 C40 105.7(4) 2_675 .
Fe2 Sn1 Fe1 C40 24.5(4) . .
Sn1 Sn1 Fe1 C40 105.7(4) 2_675 .
C1 Sn1 Fe1 Sn1 -176.27(15) . 2_675
Fe2 Sn1 Fe1 Sn1 19.92(3) 2_675 2_675
Fe1 Sn1 Fe1 Sn1 0.0 2_675 2_675
Fe2 Sn1 Fe1 Sn1 -81.21(13) . 2_675
C37 Fe1 C38 C42 -164.4(3) . .
C39 Fe1 C38 C42 117.94(14) . .
C41 Fe1 C38 C42 37.87(11) . .
C40 Fe1 C38 C42 80.72(16) . .
Sn1 Fe1 C38 C42 5.3(8) 2_675 .
Sn1 Fe1 C38 C42 -72.9(2) . .
C37 Fe1 C38 C39 77.7(3) . .
C42 Fe1 C38 C39 -117.94(14) . .
C41 Fe1 C38 C39 -80.07(17) . .
C40 Fe1 C38 C39 -37.22(11) . .
Sn1 Fe1 C38 C39 -112.6(8) 2_675 .
Sn1 Fe1 C38 C39 169.2(2) . .
C42 C38 C39 C40 0.0 . .
Fe1 C38 C39 C40 60.8(2) . .
C42 C38 C39 Fe1 -60.8(2) . .
C37 Fe1 C39 C38 -114.6(3) . .
C42 Fe1 C39 C38 38.20(13) . .
C41 Fe1 C39 C38 81.64(19) . .
C40 Fe1 C39 C38 118.70(14) . .
Sn1 Fe1 C39 C38 152.5(4) 2_675 .
Sn1 Fe1 C39 C38 -16.1(3) . .
C37 Fe1 C39 C40 126.7(3) . .
C38 Fe1 C39 C40 -118.70(14) . .
C42 Fe1 C39 C40 -80.50(17) . .
C41 Fe1 C39 C40 -37.06(12) . .
Sn1 Fe1 C39 C40 33.8(4) 2_675 .
Sn1 Fe1 C39 C40 -134.8(3) . .
C38 C39 C40 C41 0.0 . .
Fe1 C39 C40 C41 59.4(3) . .
C38 C39 C40 Fe1 -59.4(3) . .
C37 Fe1 C40 C41 174.0(4) . .
C38 Fe1 C40 C41 -81.52(18) . .
C42 Fe1 C40 C41 -37.67(11) . .
C39 Fe1 C40 C41 -119.22(17) . .
Sn1 Fe1 C40 C41 81.0(3) 2_675 .
Sn1 Fe1 C40 C41 -16.6(5) . .
C37 Fe1 C40 C39 -66.7(4) . .
C38 Fe1 C40 C39 37.70(11) . .
C42 Fe1 C40 C39 81.56(19) . .
C41 Fe1 C40 C39 119.22(17) . .
Sn1 Fe1 C40 C39 -159.8(3) 2_675 .
Sn1 Fe1 C40 C39 102.6(5) . .
C39 C40 C41 C42 0.0 . .
Fe1 C40 C41 C42 59.4(3) . .
C39 C40 C41 Fe1 -59.4(3) . .
C37 Fe1 C41 C42 -133.5(10) . .
C38 Fe1 C41 C42 -38.20(13) . .
C39 Fe1 C41 C42 -81.66(19) . .
C40 Fe1 C41 C42 -118.74(15) . .
Sn1 Fe1 C41 C42 132.6(3) 2_675 .
Sn1 Fe1 C41 C42 52.6(3) . .
C37 Fe1 C41 C40 -14.8(10) . .
C38 Fe1 C41 C40 80.54(16) . .
C42 Fe1 C41 C40 118.74(15) . .
C39 Fe1 C41 C40 37.08(12) . .
Sn1 Fe1 C41 C40 -108.7(3) 2_675 .
Sn1 Fe1 C41 C40 171.4(3) . .
C40 C41 C42 C38 0.0 . .
Fe1 C41 C42 C38 60.8(2) . .
C40 C41 C42 Fe1 -60.8(2) . .
C39 C38 C42 C41 0.0 . .
Fe1 C38 C42 C41 -61.7(3) . .
C39 C38 C42 Fe1 61.7(3) . .
C37 Fe1 C42 C41 148.5(6) . .
C38 Fe1 C42 C41 117.96(14) . .
C39 Fe1 C42 C41 80.06(17) . .
C40 Fe1 C42 C41 37.20(12) . .
Sn1 Fe1 C42 C41 -60.2(3) 2_675 .
Sn1 Fe1 C42 C41 -132.8(2) . .
C37 Fe1 C42 C38 30.6(6) . .
C39 Fe1 C42 C38 -37.90(11) . .
C41 Fe1 C42 C38 -117.96(13) . .
C40 Fe1 C42 C38 -80.76(16) . .
Sn1 Fe1 C42 C38 -178.1(3) 2_675 .
Sn1 Fe1 C42 C38 109.3(3) . .
C1 Sn1 Fe2 C43 -98.9(3) . .
Fe2 Sn1 Fe2 C43 83.0(3) 2_675 .
Fe1 Sn1 Fe2 C43 63.3(3) 2_675 .
Fe1 Sn1 Fe2 C43 165.7(3) . .
Sn1 Sn1 Fe2 C43 83.0(3) 2_675 .
C1 Sn1 Fe2 C45 47.6(3) . .
Fe2 Sn1 Fe2 C45 -130.5(3) 2_675 .
Fe1 Sn1 Fe2 C45 -150.2(3) 2_675 .
Fe1 Sn1 Fe2 C45 -47.7(3) . .
Sn1 Sn1 Fe2 C45 -130.5(3) 2_675 .
C1 Sn1 Fe2 C44 10.6(3) . .
Fe2 Sn1 Fe2 C44 -167.5(3) 2_675 .
Fe1 Sn1 Fe2 C44 172.8(3) 2_675 .
Fe1 Sn1 Fe2 C44 -84.7(3) . .
Sn1 Sn1 Fe2 C44 -167.5(3) 2_675 .
C1 Sn1 Fe2 C46 82.0(3) . .
Fe2 Sn1 Fe2 C46 -96.1(2) 2_675 .
Fe1 Sn1 Fe2 C46 -115.8(2) 2_675 .
Fe1 Sn1 Fe2 C46 -13.3(3) . .
Sn1 Sn1 Fe2 C46 -96.1(2) 2_675 .
C1 Sn1 Fe2 C48 2.7(4) . .
Fe2 Sn1 Fe2 C48 -175.4(4) 2_675 .
Fe1 Sn1 Fe2 C48 164.9(4) 2_675 .
Fe1 Sn1 Fe2 C48 -92.6(4) . .
Sn1 Sn1 Fe2 C48 -175.4(4) 2_675 .
C1 Sn1 Fe2 C47 81.9(5) . .
Fe2 Sn1 Fe2 C47 -96.2(4) 2_675 .
Fe1 Sn1 Fe2 C47 -115.9(4) 2_675 .
Fe1 Sn1 Fe2 C47 -13.5(4) . .
Sn1 Sn1 Fe2 C47 -96.2(4) 2_675 .
C1 Sn1 Fe2 Sn1 178.08(15) . 2_675
Fe2 Sn1 Fe2 Sn1 0.0 2_675 2_675
Fe1 Sn1 Fe2 Sn1 -19.74(3) 2_675 2_675
Fe1 Sn1 Fe2 Sn1 82.75(13) . 2_675
C43 Fe2 C44 C48 -80.1(4) . .
C45 Fe2 C44 C48 118.23(17) . .
C46 Fe2 C44 C48 80.08(19) . .
C47 Fe2 C44 C48 37.00(12) . .
Sn1 Fe2 C44 C48 81.2(12) 2_675 .
Sn1 Fe2 C44 C48 -173.1(3) . .
C43 Fe2 C44 C45 161.6(4) . .
C46 Fe2 C44 C45 -38.16(13) . .
C48 Fe2 C44 C45 -118.23(17) . .
C47 Fe2 C44 C45 -81.2(2) . .
Sn1 Fe2 C44 C45 -37.0(12) 2_675 .
Sn1 Fe2 C44 C45 68.7(3) . .
C48 C44 C45 C46 0.0 . .
Fe2 C44 C45 C46 61.6(3) . .
C48 C44 C45 Fe2 -61.6(3) . .
C43 Fe2 C45 C44 -32.5(7) . .
C46 Fe2 C45 C44 117.89(14) . .
C48 Fe2 C45 C44 37.70(14) . .
C47 Fe2 C45 C44 80.52(19) . .
Sn1 Fe2 C45 C44 170.2(3) 2_675 .
Sn1 Fe2 C45 C44 -116.8(3) . .
C43 Fe2 C45 C46 -150.4(7) . .
C44 Fe2 C45 C46 -117.89(14) . .
C48 Fe2 C45 C46 -80.19(19) . .
C47 Fe2 C45 C46 -37.38(14) . .
Sn1 Fe2 C45 C46 52.3(3) 2_675 .
Sn1 Fe2 C45 C46 125.3(3) . .
C44 C45 C46 C47 0.0 . .
Fe2 C45 C46 C47 61.1(3) . .
C44 C45 C46 Fe2 -61.1(3) . .
C43 Fe2 C46 C47 2.9(13) . .
C45 Fe2 C46 C47 -118.61(18) . .
C44 Fe2 C46 C47 -80.29(18) . .
C48 Fe2 C46 C47 -36.93(13) . .
Sn1 Fe2 C46 C47 100.0(3) 2_675 .
Sn1 Fe2 C46 C47 -179.9(3) . .
C43 Fe2 C46 C45 121.6(13) . .
C44 Fe2 C46 C45 38.32(14) . .
C48 Fe2 C46 C45 81.7(2) . .
C47 Fe2 C46 C45 118.61(18) . .
Sn1 Fe2 C46 C45 -141.4(3) 2_675 .
Sn1 Fe2 C46 C45 -61.3(3) . .
C45 C46 C47 C48 0.0 . .
Fe2 C46 C47 C48 59.4(3) . .
C45 C46 C47 Fe2 -59.4(3) . .
C43 Fe2 C47 C48 61.7(5) . .
C45 Fe2 C47 C48 -81.5(2) . .
C44 Fe2 C47 C48 -37.44(14) . .
C46 Fe2 C47 C48 -119.45(18) . .
Sn1 Fe2 C47 C48 151.6(3) 2_675 .
Sn1 Fe2 C47 C48 -119.3(5) . .
C43 Fe2 C47 C46 -178.9(5) . .
C45 Fe2 C47 C46 37.98(14) . .
C44 Fe2 C47 C46 82.0(2) . .
C48 Fe2 C47 C46 119.45(18) . .
Sn1 Fe2 C47 C46 -88.9(3) 2_675 .
Sn1 Fe2 C47 C46 0.2(5) . .
C46 C47 C48 C44 0.0 . .
Fe2 C47 C48 C44 58.7(3) . .
C46 C47 C48 Fe2 -58.7(3) . .
C45 C44 C48 C47 0.0 . .
Fe2 C44 C48 C47 -60.1(3) . .
C45 C44 C48 Fe2 60.1(3) . .
C43 Fe2 C48 C47 -130.8(4) . .
C45 Fe2 C48 C47 81.0(2) . .
C44 Fe2 C48 C47 119.20(16) . .
C46 Fe2 C48 C47 37.14(15) . .
Sn1 Fe2 C48 C47 -42.3(4) 2_675 .
Sn1 Fe2 C48 C47 131.1(4) . .
C43 Fe2 C48 C44 110.0(4) . .
C45 Fe2 C48 C44 -38.23(15) . .
C46 Fe2 C48 C44 -82.1(2) . .
C47 Fe2 C48 C44 -119.20(16) . .
Sn1 Fe2 C48 C44 -161.5(4) 2_675 .
Sn1 Fe2 C48 C44 11.9(4) . .
Fe2 Sn1 C1 C2 78.0(3) 2_675 .
Fe1 Sn1 C1 C2 108.6(3) 2_675 .
Fe1 Sn1 C1 C2 -77.0(3) . .
Fe2 Sn1 C1 C2 -99.1(3) . .
Sn1 Sn1 C1 C2 -91.7(7) 2_675 .
Fe2 Sn1 C1 C6 -110.6(3) 2_675 .
Fe1 Sn1 C1 C6 -80.1(3) 2_675 .
Fe1 Sn1 C1 C6 94.3(3) . .
Fe2 Sn1 C1 C6 72.3(3) . .
Sn1 Sn1 C1 C6 79.7(8) 2_675 .
C6 C1 C2 C3 -5.0(5) . .
Sn1 C1 C2 C3 166.4(3) . .
C6 C1 C2 C7 170.2(4) . .
Sn1 C1 C2 C7 -18.4(5) . .
C1 C2 C3 C4 0.2(6) . .
C7 C2 C3 C4 -175.1(4) . .
C2 C3 C4 C5 4.2(6) . .
C3 C4 C5 C6 -3.8(6) . .
C4 C5 C6 C1 -0.9(6) . .
C4 C5 C6 C22 174.1(4) . .
C2 C1 C6 C5 5.3(5) . .
Sn1 C1 C6 C5 -166.1(3) . .
C2 C1 C6 C22 -169.5(4) . .
Sn1 C1 C6 C22 19.1(5) . .
C3 C2 C7 C8 -73.4(5) . .
C1 C2 C7 C8 111.3(5) . .
C3 C2 C7 C12 101.1(5) . .
C1 C2 C7 C12 -74.1(5) . .
C12 C7 C8 C9 4.5(6) . .
C2 C7 C8 C9 179.1(4) . .
C12 C7 C8 C13 -171.2(4) . .
C2 C7 C8 C13 3.4(6) . .
C7 C8 C9 C10 -1.9(7) . .
C13 C8 C9 C10 174.0(4) . .
C8 C9 C10 C11 -1.2(7) . .
C8 C9 C10 C16 176.0(5) . .
C9 C10 C11 C12 1.5(7) . .
C16 C10 C11 C12 -175.8(5) . .
C10 C11 C12 C7 1.2(7) . .
C10 C11 C12 C19 -172.7(4) . .
C8 C7 C12 C11 -4.2(6) . .
C2 C7 C12 C11 -179.0(4) . .
C8 C7 C12 C19 169.6(4) . .
C2 C7 C12 C19 -5.2(6) . .
C9 C8 C13 C15 -76.5(6) . .
C7 C8 C13 C15 99.3(6) . .
C9 C8 C13 C14 44.8(7) . .
C7 C8 C13 C14 -139.4(5) . .
C9 C10 C16 C18 26.3(8) . .
C11 C10 C16 C18 -156.6(5) . .
C9 C10 C16 C17 -97.2(6) . .
C11 C10 C16 C17 79.9(6) . .
C11 C12 C19 C21 96.2(5) . .
C7 C12 C19 C21 -77.7(5) . .
C11 C12 C19 C20 -26.9(6) . .
C7 C12 C19 C20 159.2(4) . .
C5 C6 C22 C27 70.0(5) . .
C1 C6 C22 C27 -115.2(4) . .
C5 C6 C22 C23 -106.8(4) . .
C1 C6 C22 C23 67.9(5) . .
C27 C22 C23 C24 3.8(6) . .
C6 C22 C23 C24 -179.3(4) . .
C27 C22 C23 C28 -171.7(4) . .
C6 C22 C23 C28 5.2(6) . .
C22 C23 C24 C25 0.5(6) . .
C28 C23 C24 C25 176.0(4) . .
C23 C24 C25 C26 -3.9(7) . .
C23 C24 C25 C31 176.4(4) . .
C24 C25 C26 C27 3.1(7) . .
C31 C25 C26 C27 -177.2(4) . .
C25 C26 C27 C22 1.1(7) . .
C25 C26 C27 C34 -174.9(4) . .
C23 C22 C27 C26 -4.5(6) . .
C6 C22 C27 C26 178.6(4) . .
C23 C22 C27 C34 171.2(4) . .
C6 C22 C27 C34 -5.6(6) . .
C24 C23 C28 C29 20.1(6) . .
C22 C23 C28 C29 -164.5(4) . .
C24 C23 C28 C30 -104.7(5) . .
C22 C23 C28 C30 70.8(5) . .
C26 C25 C31 C33 -111.5(5) . .
C24 C25 C31 C33 68.3(6) . .
C26 C25 C31 C32 125.5(5) . .
C24 C25 C31 C32 -54.8(6) . .
C26 C27 C34 C35 -43.8(7) . .
C22 C27 C34 C35 140.3(6) . .
C26 C27 C34 C36 78.0(5) . .
C22 C27 C34 C36 -97.9(6) . .
C56 C51 C52 C53 1.0(7) . .
C57 C51 C52 C53 -178.5(5) . .
C51 C52 C53 C54 -1.8(8) . .
C52 C53 C54 C55 1.6(9) . .
C53 C54 C55 C56 -0.5(9) . .
C54 C55 C56 C51 -0.2(8) . .
C52 C51 C56 C55 0.0(7) . .
C57 C51 C56 C55 179.5(5) . .
C66 C61 C62 C63 0.0 . .
C67 C61 C62 C63 -178.1(12) . .
C61 C62 C63 C64 0.0 . .
C62 C63 C64 C65 0.0 . .
C63 C64 C65 C66 0.0 . .
C64 C65 C66 C61 0.0 . .
C62 C61 C66 C65 0.0 . .
C67 C61 C66 C65 177.7(14) . .
