#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/53/4115306.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_4115306
loop_
_publ_author_name
'Matthew Laskoski'
'Winfried Steffen'
'Jason G. M. Morton'
'Mark D. Smith'
'Uwe H. F. Bunz'
_publ_contact_author             'Professor Uwe H. F. Bunz'
_publ_contact_author_address
;
University of South Carolina
Department of Chemistry and Biochemistry
GSRC
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       bunz@mail.chem.sc.edu
_publ_contact_author_fax         '803 777 9521'
_publ_contact_author_phone       '803 777 8436'
_publ_section_title
;
 Synthesis and Explosive Decomposition of Organometallic
 Dehydro[18]annulenes: An Access to Carbon Nanostructures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13814
_journal_page_last               13818
_journal_paper_doi               10.1021/ja026809o
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety
; 
[FeC34H16]2 (CH2Cl2)1.5 
;
_chemical_formula_sum            'C35 H18 Cl1.5 Fe'
_chemical_formula_weight         547.52
_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                69.471(2)
_cell_angle_beta                 79.704(2)
_cell_angle_gamma                89.862(2)
_cell_formula_units_Z            4
_cell_length_a                   11.9820(10)
_cell_length_b                   13.2987(11)
_cell_length_c                   18.2560(16)
_cell_measurement_reflns_used    2314
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.013
_cell_measurement_theta_min      2.296
_cell_volume                     2674.7(4)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.1202
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15028
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.8409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         7681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0975P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.2096
_reflns_number_gt                3682
_reflns_number_total             7681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026809o_s3_4.cif
_cod_data_source_block           13a
_cod_original_formula_sum        'C35 H18 Cl1.50 Fe'
_cod_database_code               4115306
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
Fe1 Fe 0.40905(10) 0.05810(8) 0.13440(6) 0.0555(4) Uani 1 1 d . . .
Fe2 Fe 0.59775(11) 0.79841(9) 0.47678(7) 0.0674(4) Uani 1 1 d . . .
C1 C 0.5005(6) 0.0680(6) 0.2150(4) 0.056(2) Uani 1 1 d . . .
C2 C 0.3953(6) 0.0082(6) 0.2539(4) 0.060(2) Uani 1 1 d . . .
H2 H 0.3379 0.0264 0.2895 0.072 Uiso 1 1 calc R . .
C3 C 0.3897(6) -0.0816(6) 0.2317(4) 0.056(2) Uani 1 1 d . . .
H3 H 0.3284 -0.1348 0.2497 0.068 Uiso 1 1 calc R . .
C4 C 0.4902(7) -0.0798(6) 0.1781(4) 0.058(2) Uani 1 1 d . . .
H4 H 0.5084 -0.1318 0.1538 0.070 Uiso 1 1 calc R . .
C5 C 0.5598(6) 0.0125(5) 0.1663(4) 0.0503(19) Uani 1 1 d . . .
C6 C 0.6680(7) 0.0488(6) 0.1177(5) 0.057(2) Uani 1 1 d . . .
C7 C 0.7609(8) 0.0844(6) 0.0768(5) 0.060(2) Uani 1 1 d . . .
C8 C 0.8689(7) 0.1208(6) 0.0339(5) 0.059(2) Uani 1 1 d . . .
C9 C 0.9630(7) 0.1581(6) -0.0033(5) 0.057(2) Uani 1 1 d . . .
C10 C 1.0734(6) 0.2037(5) -0.0464(4) 0.054(2) Uani 1 1 d . . .
C11 C 1.1294(7) 0.1650(6) -0.1044(5) 0.062(2) Uani 1 1 d . . .
H11 H 1.0939 0.1090 -0.1149 0.074 Uiso 1 1 calc R . .
C12 C 1.2364(7) 0.2086(7) -0.1461(5) 0.070(2) Uani 1 1 d . . .
H12 H 1.2749 0.1821 -0.1851 0.084 Uiso 1 1 calc R . .
C13 C 1.2877(7) 0.2907(6) -0.1315(5) 0.068(2) Uani 1 1 d . . .
H13 H 1.3616 0.3202 -0.1602 0.082 Uiso 1 1 calc R . .
C14 C 1.2323(7) 0.3299(6) -0.0756(4) 0.061(2) Uani 1 1 d . . .
H14 H 1.2686 0.3861 -0.0658 0.073 Uiso 1 1 calc R . .
C15 C 1.1250(6) 0.2891(6) -0.0334(4) 0.0521(19) Uani 1 1 d . . .
C16 C 1.0672(6) 0.3319(6) 0.0242(5) 0.055(2) Uani 1 1 d . . .
C17 C 1.0215(6) 0.3704(6) 0.0711(5) 0.058(2) Uani 1 1 d . . .
C18 C 0.9692(7) 0.4150(6) 0.1245(5) 0.060(2) Uani 1 1 d . . .
C19 C 0.9247(6) 0.4546(6) 0.1708(5) 0.055(2) Uani 1 1 d . . .
C20 C 0.8691(6) 0.5001(5) 0.2284(4) 0.0512(19) Uani 1 1 d . . .
C21 C 0.9297(6) 0.5745(6) 0.2466(5) 0.061(2) Uani 1 1 d . . .
H21 H 1.0070 0.5951 0.2217 0.074 Uiso 1 1 calc R . .
C22 C 0.8768(8) 0.6184(6) 0.3011(5) 0.073(2) Uani 1 1 d . . .
H22 H 0.9177 0.6698 0.3131 0.088 Uiso 1 1 calc R . .
C23 C 0.7645(7) 0.5880(6) 0.3382(4) 0.066(2) Uani 1 1 d . . .
H23 H 0.7290 0.6183 0.3757 0.079 Uiso 1 1 calc R . .
C24 C 0.7045(6) 0.5145(5) 0.3210(4) 0.0521(19) Uani 1 1 d . . .
H24 H 0.6276 0.4938 0.3468 0.062 Uiso 1 1 calc R . .
C25 C 0.7557(6) 0.4700(5) 0.2660(4) 0.0477(18) Uani 1 1 d . . .
C26 C 0.6922(6) 0.3951(6) 0.2466(4) 0.0508(19) Uani 1 1 d . . .
C27 C 0.6419(6) 0.3282(6) 0.2327(4) 0.0517(19) Uani 1 1 d . . .
C28 C 0.5855(6) 0.2434(6) 0.2225(4) 0.0521(19) Uani 1 1 d . . .
C29 C 0.5421(6) 0.1653(6) 0.2194(4) 0.0505(19) Uani 1 1 d . . .
C30 C 0.3763(13) 0.2089(7) 0.0735(8) 0.108(4) Uani 1 1 d . . .
H30 H 0.3977 0.2700 0.0846 0.130 Uiso 1 1 calc R . .
C31 C 0.2729(10) 0.1467(9) 0.1055(6) 0.098(3) Uani 1 1 d . . .
H31 H 0.2111 0.1585 0.1415 0.118 Uiso 1 1 calc R . .
C32 C 0.2779(9) 0.0655(7) 0.0750(5) 0.079(3) Uani 1 1 d . . .
H32 H 0.2199 0.0102 0.0875 0.095 Uiso 1 1 calc R . .
C33 C 0.3792(9) 0.0767(7) 0.0240(5) 0.075(3) Uani 1 1 d . . .
H33 H 0.4020 0.0311 -0.0053 0.090 Uiso 1 1 calc R . .
C34 C 0.4435(9) 0.1642(9) 0.0213(6) 0.096(3) Uani 1 1 d . . .
H34 H 0.5176 0.1894 -0.0091 0.115 Uiso 1 1 calc R . .
C41 C 0.4922(7) 0.6778(6) 0.4778(5) 0.061(2) Uani 1 1 d . . .
C42 C 0.5769(7) 0.6335(6) 0.5256(5) 0.071(2) Uani 1 1 d . . .
H42 H 0.6304 0.5837 0.5177 0.085 Uiso 1 1 calc R . .
C43 C 0.5653(8) 0.6786(7) 0.5871(5) 0.077(3) Uani 1 1 d . . .
H43 H 0.6094 0.6627 0.6278 0.092 Uiso 1 1 calc R . .
C44 C 0.4779(8) 0.7501(7) 0.5774(5) 0.075(3) Uani 1 1 d . . .
H44 H 0.4554 0.7923 0.6094 0.090 Uiso 1 1 calc R . .
C45 C 0.4283(7) 0.7495(6) 0.5120(5) 0.061(2) Uani 1 1 d . . .
C46 C 0.3366(8) 0.8069(7) 0.4834(5) 0.062(2) Uani 1 1 d . . .
C47 C 0.2597(9) 0.8519(7) 0.4569(5) 0.066(2) Uani 1 1 d . . .
C48 C 0.1730(8) 0.9091(7) 0.4220(5) 0.065(2) Uani 1 1 d . . .
C49 C 0.0991(8) 0.9563(7) 0.3900(5) 0.067(2) Uani 1 1 d . . .
C50 C 0.0186(7) 1.0162(6) 0.3464(5) 0.060(2) Uani 1 1 d . . .
C51 C -0.0418(8) 1.0946(7) 0.3705(5) 0.074(3) Uani 1 1 d . . .
H51 H -0.0301 1.1065 0.4170 0.089 Uiso 1 1 calc R . .
C52 C -0.1169(8) 1.1530(7) 0.3270(7) 0.087(3) Uani 1 1 d . . .
H52 H -0.1560 1.2061 0.3432 0.105 Uiso 1 1 calc R . .
C53 C -0.1365(7) 1.1368(7) 0.2617(6) 0.080(3) Uani 1 1 d . . .
H53 H -0.1901 1.1774 0.2328 0.096 Uiso 1 1 calc R . .
C54 C -0.0790(7) 1.0612(6) 0.2368(5) 0.068(2) Uani 1 1 d . . .
H54 H -0.0923 1.0517 0.1899 0.082 Uiso 1 1 calc R . .
C55 C -0.0027(7) 0.9993(6) 0.2783(5) 0.059(2) Uani 1 1 d . . .
C56 C 0.0533(6) 0.9189(6) 0.2520(4) 0.055(2) Uani 1 1 d . . .
C57 C 0.0997(6) 0.8537(6) 0.2271(5) 0.058(2) Uani 1 1 d . . .
C58 C 0.1547(6) 0.7834(6) 0.1967(4) 0.054(2) Uani 1 1 d . . .
C59 C 0.2061(6) 0.7224(6) 0.1697(5) 0.058(2) Uani 1 1 d . . .
C60 C 0.2655(7) 0.6500(6) 0.1368(5) 0.061(2) Uani 1 1 d . . .
C61 C 0.2290(7) 0.6298(6) 0.0735(5) 0.071(2) Uani 1 1 d . . .
H61 H 0.1659 0.6646 0.0531 0.085 Uiso 1 1 calc R . .
C62 C 0.2840(9) 0.5604(7) 0.0413(6) 0.089(3) Uani 1 1 d . . .
H62 H 0.2595 0.5477 -0.0016 0.107 Uiso 1 1 calc R . .
C63 C 0.3744(9) 0.5092(7) 0.0708(6) 0.089(3) Uani 1 1 d . . .
H63 H 0.4117 0.4609 0.0482 0.107 Uiso 1 1 calc R . .
C64 C 0.4122(7) 0.5264(6) 0.1325(5) 0.074(3) Uani 1 1 d . . .
H64 H 0.4748 0.4896 0.1523 0.089 Uiso 1 1 calc R . .
C65 C 0.3590(7) 0.5978(5) 0.1663(5) 0.056(2) Uani 1 1 d . . .
C66 C 0.3931(7) 0.6156(6) 0.2329(5) 0.059(2) Uani 1 1 d . . .
C67 C 0.4191(7) 0.6278(6) 0.2880(5) 0.058(2) Uani 1 1 d . . .
C68 C 0.4470(7) 0.6423(6) 0.3527(6) 0.062(2) Uani 1 1 d . . .
C69 C 0.4702(7) 0.6581(5) 0.4094(5) 0.062(2) Uani 1 1 d . . .
C70 C 0.6696(11) 0.8850(8) 0.3607(6) 0.092(3) Uani 1 1 d . . .
H70 H 0.6550 0.8712 0.3156 0.111 Uiso 1 1 calc R . .
C71 C 0.7547(10) 0.8398(8) 0.4034(7) 0.098(3) Uani 1 1 d . . .
H71 H 0.8077 0.7911 0.3930 0.118 Uiso 1 1 calc R . .
C72 C 0.7449(9) 0.8827(8) 0.4663(6) 0.093(3) Uani 1 1 d . . .
H72 H 0.7908 0.8679 0.5058 0.111 Uiso 1 1 calc R . .
C73 C 0.6550(10) 0.9504(7) 0.4582(6) 0.093(3) Uani 1 1 d . . .
H73 H 0.6289 0.9892 0.4921 0.111 Uiso 1 1 calc R . .
C74 C 0.6101(9) 0.9523(7) 0.3937(6) 0.091(3) Uani 1 1 d . . .
H74 H 0.5489 0.9929 0.3752 0.109 Uiso 1 1 calc R . .
C1S C 0.1631(9) 0.3298(9) 0.2541(7) 0.128(4) Uani 1 1 d . . .
H1S1 H 0.0963 0.2878 0.2522 0.154 Uiso 1 1 calc R . .
H1S2 H 0.1841 0.3899 0.2024 0.154 Uiso 1 1 calc R . .
Cl1 Cl 0.1310(5) 0.3787(5) 0.3290(4) 0.254(3) Uani 1 1 d . . .
Cl2 Cl 0.2723(4) 0.2507(3) 0.2705(2) 0.1722(16) Uani 1 1 d . . .
C2S C 0.969(9) 0.370(4) 0.557(5) 0.32(5) Uani 0.50 1 d P A 1
H2S1 H 1.0220 0.4323 0.5469 0.382 Uiso 0.50 1 calc PR A 1
H2S2 H 0.9522 0.3315 0.6156 0.382 Uiso 0.50 1 calc PR A 1
Cl3 Cl 1.0173(13) 0.3147(10) 0.5308(11) 0.144(6) Uani 0.25 1 d P A 1
Cl4 Cl 0.835(2) 0.4237(19) 0.527(3) 0.232(12) Uani 0.25 1 d P A 1
C3S C 0.855(2) 0.380(3) 0.5950(14) 0.099(10) Uani 0.50 1 d P B 2
H3S1 H 0.7711 0.3677 0.6100 0.118 Uiso 0.50 1 calc PR B 2
H3S2 H 0.8961 0.3457 0.6390 0.118 Uiso 0.50 1 calc PR B 2
Cl5 Cl 0.934(3) 0.388(2) 0.4763(19) 0.278(14) Uani 0.25 1 d P . 2
Cl6 Cl 0.918(3) 0.520(7) 0.516(3) 0.39(3) Uani 0.25 1 d P . 2
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'
Cl Cl 0.1484 0.1585 '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
C30 Fe1 C34 41.5(4) . .
C30 Fe1 C2 120.0(4) . .
C34 Fe1 C2 156.0(4) . .
C30 Fe1 C5 124.9(4) . .
C34 Fe1 C5 107.1(3) . .
C2 Fe1 C5 69.1(3) . .
C30 Fe1 C1 106.3(3) . .
C34 Fe1 C1 120.2(4) . .
C2 Fe1 C1 41.1(3) . .
C5 Fe1 C1 41.7(3) . .
C30 Fe1 C33 67.3(4) . .
C34 Fe1 C33 39.7(3) . .
C2 Fe1 C33 162.2(4) . .
C5 Fe1 C33 121.9(3) . .
C1 Fe1 C33 156.3(4) . .
C30 Fe1 C4 162.9(5) . .
C34 Fe1 C4 125.6(4) . .
C2 Fe1 C4 67.8(3) . .
C5 Fe1 C4 40.7(3) . .
C1 Fe1 C4 68.8(3) . .
C33 Fe1 C4 110.3(3) . .
C30 Fe1 C32 67.0(4) . .
C34 Fe1 C32 67.0(4) . .
C2 Fe1 C32 125.9(4) . .
C5 Fe1 C32 156.2(3) . .
C1 Fe1 C32 161.6(4) . .
C33 Fe1 C32 39.0(3) . .
C4 Fe1 C32 122.6(3) . .
C30 Fe1 C31 40.6(4) . .
C34 Fe1 C31 68.4(4) . .
C2 Fe1 C31 107.7(3) . .
C5 Fe1 C31 162.5(4) . .
C1 Fe1 C31 124.6(4) . .
C33 Fe1 C31 66.3(4) . .
C4 Fe1 C31 155.6(4) . .
C32 Fe1 C31 39.3(3) . .
C30 Fe1 C3 155.0(5) . .
C34 Fe1 C3 162.4(4) . .
C2 Fe1 C3 40.1(3) . .
C5 Fe1 C3 68.4(3) . .
C1 Fe1 C3 68.5(3) . .
C33 Fe1 C3 127.1(3) . .
C4 Fe1 C3 40.1(3) . .
C32 Fe1 C3 109.8(3) . .
C31 Fe1 C3 121.0(4) . .
C44 Fe2 C73 107.4(4) . .
C44 Fe2 C72 122.6(4) . .
C73 Fe2 C72 40.2(4) . .
C44 Fe2 C41 69.7(3) . .
C73 Fe2 C41 158.3(4) . .
C72 Fe2 C41 159.3(4) . .
C44 Fe2 C70 157.6(5) . .
C73 Fe2 C70 66.0(4) . .
C72 Fe2 C70 67.2(4) . .
C41 Fe2 C70 108.2(4) . .
C44 Fe2 C45 41.1(3) . .
C73 Fe2 C45 121.9(4) . .
C72 Fe2 C45 158.1(4) . .
C41 Fe2 C45 41.8(3) . .
C70 Fe2 C45 122.4(4) . .
C44 Fe2 C42 69.0(3) . .
C73 Fe2 C42 159.2(4) . .
C72 Fe2 C42 123.3(4) . .
C41 Fe2 C42 41.4(3) . .
C70 Fe2 C42 125.0(4) . .
C45 Fe2 C42 69.6(3) . .
C44 Fe2 C71 160.0(5) . .
C73 Fe2 C71 67.8(4) . .
C72 Fe2 C71 41.2(4) . .
C41 Fe2 C71 122.2(4) . .
C70 Fe2 C71 39.9(4) . .
C45 Fe2 C71 158.2(4) . .
C42 Fe2 C71 108.2(4) . .
C44 Fe2 C43 40.3(3) . .
C73 Fe2 C43 123.3(4) . .
C72 Fe2 C43 108.4(4) . .
C41 Fe2 C43 69.1(3) . .
C70 Fe2 C43 161.3(5) . .
C45 Fe2 C43 68.7(3) . .
C42 Fe2 C43 40.9(3) . .
C71 Fe2 C43 124.8(5) . .
C44 Fe2 C74 122.2(4) . .
C73 Fe2 C74 39.1(3) . .
C72 Fe2 C74 67.0(4) . .
C41 Fe2 C74 123.1(4) . .
C70 Fe2 C74 39.1(3) . .
C45 Fe2 C74 107.1(4) . .
C42 Fe2 C74 160.0(4) . .
C71 Fe2 C74 67.1(4) . .
C43 Fe2 C74 157.8(4) . .
C2 C1 C29 128.6(7) . .
C2 C1 C5 106.6(6) . .
C29 C1 C5 124.7(7) . .
C2 C1 Fe1 69.4(4) . .
C29 C1 Fe1 125.1(6) . .
C5 C1 Fe1 69.1(4) . .
C3 C2 C1 109.1(7) . .
C3 C2 Fe1 71.0(4) . .
C1 C2 Fe1 69.6(4) . .
C2 C3 C4 108.3(6) . .
C2 C3 Fe1 68.9(4) . .
C4 C3 Fe1 69.8(4) . .
C3 C4 C5 108.6(6) . .
C3 C4 Fe1 70.1(4) . .
C5 C4 Fe1 68.8(4) . .
C6 C5 C4 129.5(6) . .
C6 C5 C1 123.2(6) . .
C4 C5 C1 107.4(6) . .
C6 C5 Fe1 125.7(6) . .
C4 C5 Fe1 70.5(4) . .
C1 C5 Fe1 69.2(4) . .
C7 C6 C5 177.0(7) . .
C6 C7 C8 176.8(9) . .
C9 C8 C7 176.6(8) . .
C8 C9 C10 178.7(7) . .
C11 C10 C15 119.6(7) . .
C11 C10 C9 119.3(7) . .
C15 C10 C9 121.0(6) . .
C12 C11 C10 119.6(7) . .
C11 C12 C13 120.3(7) . .
C14 C13 C12 120.1(8) . .
C13 C14 C15 121.1(7) . .
C14 C15 C10 119.2(7) . .
C14 C15 C16 120.5(7) . .
C10 C15 C16 120.3(7) . .
C17 C16 C15 177.8(8) . .
C16 C17 C18 179.8(10) . .
C19 C18 C17 179.3(8) . .
C18 C19 C20 178.5(8) . .
C21 C20 C25 119.6(6) . .
C21 C20 C19 119.5(7) . .
C25 C20 C19 120.9(6) . .
C22 C21 C20 119.6(7) . .
C21 C22 C23 120.5(7) . .
C24 C23 C22 120.3(7) . .
C23 C24 C25 120.2(7) . .
C24 C25 C20 119.8(6) . .
C24 C25 C26 120.2(6) . .
C20 C25 C26 119.9(6) . .
C27 C26 C25 176.6(8) . .
C26 C27 C28 175.0(8) . .
C29 C28 C27 173.9(9) . .
C28 C29 C1 174.6(8) . .
C31 C30 C34 107.9(8) . .
C31 C30 Fe1 71.5(6) . .
C34 C30 Fe1 70.0(5) . .
C32 C31 C30 107.1(9) . .
C32 C31 Fe1 70.4(5) . .
C30 C31 Fe1 67.9(6) . .
C33 C32 C31 109.2(9) . .
C33 C32 Fe1 70.2(5) . .
C31 C32 Fe1 70.4(6) . .
C32 C33 C34 109.9(9) . .
C32 C33 Fe1 70.8(5) . .
C34 C33 Fe1 69.4(5) . .
C33 C34 C30 105.9(9) . .
C33 C34 Fe1 70.9(5) . .
C30 C34 Fe1 68.5(6) . .
C69 C41 C42 128.7(7) . .
C69 C41 C45 123.8(8) . .
C42 C41 C45 107.5(7) . .
C69 C41 Fe2 126.0(5) . .
C42 C41 Fe2 69.9(4) . .
C45 C41 Fe2 69.6(4) . .
C43 C42 C41 107.4(8) . .
C43 C42 Fe2 69.6(4) . .
C41 C42 Fe2 68.7(4) . .
C44 C43 C42 108.6(8) . .
C44 C43 Fe2 68.5(5) . .
C42 C43 Fe2 69.5(4) . .
C43 C44 C45 109.6(8) . .
C43 C44 Fe2 71.2(5) . .
C45 C44 Fe2 70.6(5) . .
C46 C45 C44 128.1(8) . .
C46 C45 C41 125.1(7) . .
C44 C45 C41 106.8(8) . .
C46 C45 Fe2 127.4(6) . .
C44 C45 Fe2 68.3(5) . .
C41 C45 Fe2 68.6(5) . .
C47 C46 C45 176.5(9) . .
C46 C47 C48 176.8(10) . .
C49 C48 C47 177.4(8) . .
C48 C49 C50 175.3(9) . .
C55 C50 C51 118.3(8) . .
C55 C50 C49 120.8(7) . .
C51 C50 C49 120.9(8) . .
C52 C51 C50 120.1(8) . .
C53 C52 C51 121.3(8) . .
C52 C53 C54 119.9(9) . .
C55 C54 C53 121.6(8) . .
C54 C55 C50 118.7(7) . .
C54 C55 C56 120.2(7) . .
C50 C55 C56 121.1(8) . .
C57 C56 C55 177.5(8) . .
C56 C57 C58 177.8(9) . .
C59 C58 C57 178.3(8) . .
C58 C59 C60 178.9(8) . .
C65 C60 C61 119.1(7) . .
C65 C60 C59 121.5(7) . .
C61 C60 C59 119.3(7) . .
C62 C61 C60 120.5(8) . .
C61 C62 C63 120.0(9) . .
C62 C63 C64 121.4(8) . .
C63 C64 C65 120.2(9) . .
C64 C65 C60 118.8(8) . .
C64 C65 C66 122.3(8) . .
C60 C65 C66 118.8(6) . .
C67 C66 C65 178.3(9) . .
C66 C67 C68 178.8(9) . .
C69 C68 C67 178.0(8) . .
C68 C69 C41 177.3(9) . .
C74 C70 C71 110.1(10) . .
C74 C70 Fe2 71.0(5) . .
C71 C70 Fe2 70.2(6) . .
C70 C71 C72 105.6(10) . .
C70 C71 Fe2 69.8(6) . .
C72 C71 Fe2 68.7(5) . .
C73 C72 C71 106.8(10) . .
C73 C72 Fe2 69.6(5) . .
C71 C72 Fe2 70.1(5) . .
C74 C73 C72 109.6(9) . .
C74 C73 Fe2 71.8(5) . .
C72 C73 Fe2 70.1(5) . .
C73 C74 C70 107.8(10) . .
C73 C74 Fe2 69.1(5) . .
C70 C74 Fe2 69.9(5) . .
Cl2 C1S Cl1 108.6(7) . .
Cl3 C2S Cl4 122(4) . .
Cl6 C3S Cl5 61.6(13) . .
Cl6 Cl5 C3S 54(2) . .
Cl6 Cl5 Cl6 57(2) . 2_766
C3S Cl5 Cl6 89.0(19) . 2_766
C3S Cl6 Cl6 99(6) . 2_766
C3S Cl6 Cl5 64(3) . .
Cl6 Cl6 Cl5 63(3) 2_766 .
C3S Cl6 Cl5 124(3) . 2_766
Cl6 Cl6 Cl5 59(2) 2_766 2_766
Cl5 Cl6 Cl5 123(2) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C30 2.000(9) .
Fe1 C34 2.019(9) .
Fe1 C2 2.022(7) .
Fe1 C5 2.023(8) .
Fe1 C1 2.024(7) .
Fe1 C33 2.039(8) .
Fe1 C4 2.046(7) .
Fe1 C32 2.047(9) .
Fe1 C31 2.047(10) .
Fe1 C3 2.049(7) .
Fe2 C44 2.020(8) .
Fe2 C73 2.028(8) .
Fe2 C72 2.035(9) .
Fe2 C41 2.038(8) .
Fe2 C70 2.049(9) .
Fe2 C45 2.051(8) .
Fe2 C42 2.054(7) .
Fe2 C71 2.054(10) .
Fe2 C43 2.055(8) .
Fe2 C74 2.063(9) .
C1 C2 1.420(9) .
C1 C29 1.421(10) .
C1 C5 1.439(9) .
C2 C3 1.395(9) .
C3 C4 1.404(9) .
C4 C5 1.415(9) .
C5 C6 1.411(10) .
C6 C7 1.217(10) .
C7 C8 1.377(11) .
C8 C9 1.213(10) .
C9 C10 1.426(11) .
C10 C11 1.401(9) .
C10 C15 1.404(9) .
C11 C12 1.381(10) .
C12 C13 1.381(10) .
C13 C14 1.373(9) .
C14 C15 1.377(9) .
C15 C16 1.438(10) .
C16 C17 1.198(9) .
C17 C18 1.372(10) .
C18 C19 1.193(9) .
C19 C20 1.453(9) .
C20 C21 1.391(9) .
C20 C25 1.398(9) .
C21 C22 1.383(9) .
C22 C23 1.384(10) .
C23 C24 1.367(9) .
C24 C25 1.389(8) .
C25 C26 1.430(9) .
C26 C27 1.198(9) .
C27 C28 1.399(10) .
C28 C29 1.186(9) .
C30 C31 1.403(14) .
C30 C34 1.425(14) .
C31 C32 1.375(12) .
C32 C33 1.365(11) .
C33 C34 1.378(12) .
C41 C69 1.430(11) .
C41 C42 1.446(11) .
C41 C45 1.459(10) .
C42 C43 1.435(10) .
C43 C44 1.405(11) .
C44 C45 1.429(10) .
C45 C46 1.407(12) .
C46 C47 1.182(11) .
C47 C48 1.399(13) .
C48 C49 1.202(12) .
C49 C50 1.422(12) .
C50 C55 1.405(10) .
C50 C51 1.418(10) .
C51 C52 1.365(12) .
C52 C53 1.341(11) .
C53 C54 1.377(10) .
C54 C55 1.375(10) .
C55 C56 1.437(10) .
C56 C57 1.205(9) .
C57 C58 1.358(10) .
C58 C59 1.204(9) .
C59 C60 1.430(10) .
C60 C65 1.406(10) .
C60 C61 1.414(10) .
C61 C62 1.367(11) .
C62 C63 1.369(12) .
C63 C64 1.375(11) .
C64 C65 1.398(10) .
C65 C66 1.444(11) .
C66 C67 1.167(10) .
C67 C68 1.357(12) .
C68 C69 1.205(11) .
C70 C74 1.376(12) .
C70 C71 1.400(13) .
C71 C72 1.437(12) .
C72 C73 1.398(13) .
C73 C74 1.370(12) .
C1S Cl2 1.679(11) .
C1S Cl1 1.696(12) .
C2S Cl3 1.11(6) .
C2S Cl4 1.86(8) .
C3S Cl6 1.96(9) .
C3S Cl5 2.17(4) .
Cl5 Cl6 2.13(7) .
Cl5 Cl6 2.21(6) 2_766
Cl6 Cl6 2.08(8) 2_766
Cl6 Cl5 2.21(6) 2_766
