#------------------------------------------------------------------------------
#$Date: 2017-07-27 05:04:43 +0300 (Thu, 27 Jul 2017) $
#$Revision: 199356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/87/7228764.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_7228764
loop_
_publ_author_name
'Torubaev, Yury'
'Lyssenko, Konstantin A.'
'Barzilovich, Petro Yu.'
'Mobin, Shaikh M.'
'Singh, Ajeet'
'Saratov, George A.'
'Mathur, Pradeep'
_publ_section_title
;
 Self-assembly of conducting cocrystals via iodine----π(Cp) interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00857K
_journal_year                    2017
_chemical_formula_moiety         'C14 H14 Fe O2, 1.75 (C2 I2)'
_chemical_formula_sum            'C17.5 H14 Fe I3.5 O2'
_chemical_formula_weight         756.29
_chemical_name_systematic        '1,1'-diiacetylferocene 1,2-diiodoethene'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-06-26 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                113.443(2)
_cell_angle_beta                 98.806(2)
_cell_angle_gamma                92.046(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7975(13)
_cell_length_b                   14.719(2)
_cell_length_c                   15.736(2)
_cell_measurement_reflns_used    907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      3.22
_cell_volume                     2045.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16046
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.435
_exptl_absorpt_coefficient_mu    6.026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   0.524
_exptl_transmission_factor_min   0.197
_refine_diff_density_max         2.939
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0773P)²+15.1473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6925
_reflns_number_total             7850
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c7ce00857k2.cif
_cod_data_source_block           p1
_cod_original_formula_sum        'C17.50 H14 Fe I3.50 O2'
_cod_database_code               7228764
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.197
_shelx_estimated_absorpt_t_max   0.524
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
I3 I 1.10555(5) 0.15214(4) 0.07242(4) 0.03093(14) Uani 1 1 d . .
I4 I 0.75265(5) 0.41402(4) 0.11174(3) 0.02873(13) Uani 1 1 d . .
I1 I 0.67489(5) 0.56249(4) 0.38404(3) 0.02754(13) Uani 1 1 d . .
I2 I 1.03329(5) 0.30655(4) 0.36202(4) 0.03354(14) Uani 1 1 d . .
C2 C 0.8854(9) 0.3991(6) 0.3737(6) 0.0343(18) Uani 1 1 d . .
C3 C 0.9799(8) 0.2583(6) 0.0824(6) 0.0312(17) Uani 1 1 d . .
C1 C 0.8033(8) 0.4574(6) 0.3779(6) 0.0309(16) Uani 1 1 d . .
C4 C 0.8991(8) 0.3189(6) 0.0923(6) 0.0313(17) Uani 1 1 d . .
I6 I 0.92224(5) 1.00380(4) 0.74435(4) 0.03219(14) Uani 1 1 d . .
I5 I 1.30733(5) 1.29347(4) 0.82927(4) 0.03124(14) Uani 1 1 d . .
C5 C 1.1610(9) 1.1815(6) 0.7999(6) 0.0354(18) Uani 1 1 d . .
C6 C 1.0726(8) 1.1155(6) 0.7803(6) 0.0290(16) Uani 1 1 d . .
Fe1A Fe 1.61214(10) 0.10251(8) 0.24885(7) 0.0224(2) Uani 1 1 d . .
O1A O 1.2762(6) 0.1859(4) 0.3345(4) 0.0357(13) Uani 1 1 d . .
O2A O 1.2701(6) -0.0010(4) 0.0756(4) 0.0336(12) Uani 1 1 d . .
C12A C 1.5131(8) 0.1641(6) 0.3594(5) 0.0254(15) Uani 1 1 d . .
C20A C 1.3834(8) -0.0305(6) 0.0878(5) 0.0272(15) Uani 1 1 d . .
C21A C 1.3917(9) -0.1358(6) 0.0775(6) 0.0362(18) Uani 1 1 d . .
H21A H 1.3001 -0.1670 0.0693 0.054 Uiso 1 1 calc R U
H21B H 1.4480 -0.1360 0.1331 0.054 Uiso 1 1 calc R U
H21C H 1.4325 -0.1719 0.0237 0.054 Uiso 1 1 calc R U
C17A C 1.7442(9) 0.0969(8) 0.1575(6) 0.039(2) Uani 1 1 d . .
H17A H 1.8407 0.1010 0.1694 0.047 Uiso 1 1 calc R U
C19A C 1.5130(7) 0.0355(6) 0.1142(5) 0.0245(15) Uani 1 1 d . .
C16A C 1.6632(9) 0.1779(7) 0.1709(6) 0.0346(18) Uani 1 1 d . .
H16A H 1.6977 0.2446 0.1938 0.042 Uiso 1 1 calc R U
C13A C 1.3992(8) 0.2223(5) 0.3522(5) 0.0272(15) Uani 1 1 d . .
C14A C 1.4319(10) 0.3279(6) 0.3673(8) 0.045(2) Uani 1 1 d . .
H14A H 1.3479 0.3544 0.3525 0.067 Uiso 1 1 calc R U
H14B H 1.4950 0.3309 0.3272 0.067 Uiso 1 1 calc R U
H14C H 1.4740 0.3663 0.4319 0.067 Uiso 1 1 calc R U
C18A C 1.6519(8) 0.0088(6) 0.1228(5) 0.0309(16) Uani 1 1 d . .
H18A H 1.6771 -0.0553 0.1081 0.037 Uiso 1 1 calc R U
C10A C 1.6377(8) 0.0288(7) 0.3357(6) 0.0320(17) Uani 1 1 d . .
H10A H 1.6602 -0.0361 0.3196 0.038 Uiso 1 1 calc R U
C11A C 1.5005(8) 0.0582(6) 0.3274(5) 0.0269(15) Uani 1 1 d . .
H11A H 1.4180 0.0161 0.3052 0.032 Uiso 1 1 calc R U
C9A C 1.7339(9) 0.1159(7) 0.3730(6) 0.0364(19) Uani 1 1 d . .
H9A H 1.8300 0.1174 0.3861 0.044 Uiso 1 1 calc R U
C15A C 1.5226(8) 0.1408(6) 0.1438(5) 0.0275(15) Uani 1 1 d . .
H15A H 1.4481 0.1784 0.1450 0.033 Uiso 1 1 calc R U
C8A C 1.6602(8) 0.1993(7) 0.3869(5) 0.0319(17) Uani 1 1 d . .
H8A H 1.6987 0.2651 0.4095 0.038 Uiso 1 1 calc R U
Fe1 Fe 1.81803(10) 1.37394(7) 0.76020(7) 0.0220(2) Uani 1 1 d . .
O1 O 1.4859(5) 1.4676(4) 0.8619(4) 0.0315(12) Uani 1 1 d . .
O2 O 1.4785(5) 1.2666(4) 0.5906(4) 0.0307(12) Uani 1 1 d . .
C20 C 1.5922(8) 1.2362(5) 0.6019(5) 0.0235(14) Uani 1 1 d . .
C16 C 1.8754(9) 1.4413(7) 0.6771(6) 0.0368(18) Uani 1 1 d . .
H16 H 1.9123 1.5072 0.6974 0.044 Uiso 1 1 calc R U
C9 C 1.9402(8) 1.3948(6) 0.8864(5) 0.0324(17) Uani 1 1 d . .
H9 H 2.0363 1.3967 0.9001 0.039 Uiso 1 1 calc R U
C12 C 1.7212(8) 1.4428(6) 0.8716(5) 0.0251(14) Uani 1 1 d . .
C14 C 1.6356(10) 1.6046(6) 0.8749(7) 0.041(2) Uani 1 1 d . .
H14D H 1.5505 1.6310 0.8621 0.061 Uiso 1 1 calc R U
H14E H 1.6922 1.6024 0.8295 0.061 Uiso 1 1 calc R U
H14F H 1.6846 1.6464 0.9370 0.061 Uiso 1 1 calc R U
C11 C 1.7105(8) 1.3374(6) 0.8451(5) 0.0259(15) Uani 1 1 d . .
H11 H 1.6284 1.2952 0.8251 0.031 Uiso 1 1 calc R U
C10 C 1.8443(8) 1.3090(6) 0.8544(5) 0.0312(17) Uani 1 1 d . .
H10 H 1.8666 1.2446 0.8417 0.037 Uiso 1 1 calc R U
C13 C 1.6040(7) 1.5013(5) 0.8685(5) 0.0256(15) Uani 1 1 d . .
C19 C 1.7205(7) 1.3008(6) 0.6245(5) 0.0245(14) Uani 1 1 d . .
C21 C 1.6008(8) 1.1317(6) 0.5916(6) 0.0324(17) Uani 1 1 d . .
H21D H 1.5096 1.1011 0.5856 0.049 Uiso 1 1 calc R U
H21E H 1.6598 1.1314 0.6461 0.049 Uiso 1 1 calc R U
H21F H 1.6385 1.0951 0.5364 0.049 Uiso 1 1 calc R U
C15 C 1.7319(8) 1.4051(6) 0.6496(5) 0.0269(15) Uani 1 1 d . .
H15 H 1.6584 1.4431 0.6483 0.032 Uiso 1 1 calc R U
C18 C 1.8602(9) 1.2723(6) 0.6369(5) 0.0332(17) Uani 1 1 d . .
H18 H 1.8844 1.2087 0.6264 0.040 Uiso 1 1 calc R U
C8 C 1.8652(8) 1.4778(6) 0.8942(5) 0.0314(17) Uani 1 1 d . .
H8 H 1.9030 1.5428 0.9109 0.038 Uiso 1 1 calc R U
C17 C 1.9516(9) 1.3593(7) 0.6678(6) 0.0377(19) Uani 1 1 d . .
H17 H 2.0479 1.3625 0.6803 0.045 Uiso 1 1 calc R U
I7 I 0.79511(5) 0.86471(4) 0.46145(4) 0.03092(14) Uani 1 1 d . .
C7 C 0.9528(8) 0.9682(6) 0.4909(6) 0.0299(16) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
C1 C2 I2 175.3(8) .
C4 C3 I3 174.7(7) .
C2 C1 I1 175.9(7) .
C3 C4 I4 175.4(7) .
C6 C5 I5 178.1(8) .
C5 C6 I6 178.8(8) .
C19A Fe1A C18A 41.6(3) .
C19A Fe1A C12A 123.4(3) .
C18A Fe1A C12A 160.6(3) .
C19A Fe1A C11A 107.2(3) .
C18A Fe1A C11A 123.3(3) .
C12A Fe1A C11A 41.1(3) .
C19A Fe1A C8A 160.9(3) .
C18A Fe1A C8A 155.9(3) .
C12A Fe1A C8A 41.9(3) .
C11A Fe1A C8A 69.7(3) .
C19A Fe1A C15A 41.2(3) .
C18A Fe1A C15A 69.0(3) .
C12A Fe1A C15A 107.9(3) .
C11A Fe1A C15A 123.1(3) .
C8A Fe1A C15A 123.7(3) .
C19A Fe1A C10A 122.1(3) .
C18A Fe1A C10A 106.8(3) .
C12A Fe1A C10A 68.9(3) .
C11A Fe1A C10A 40.9(3) .
C8A Fe1A C10A 68.5(3) .
C15A Fe1A C10A 159.1(3) .
C19A Fe1A C17A 69.0(3) .
C18A Fe1A C17A 40.6(4) .
C12A Fe1A C17A 157.7(3) .
C11A Fe1A C17A 159.6(4) .
C8A Fe1A C17A 120.6(3) .
C15A Fe1A C17A 68.0(3) .
C10A Fe1A C17A 122.9(3) .
C19A Fe1A C16A 68.6(3) .
C18A Fe1A C16A 68.3(3) .
C12A Fe1A C16A 122.4(3) .
C11A Fe1A C16A 158.5(3) .
C8A Fe1A C16A 107.1(3) .
C15A Fe1A C16A 40.0(3) .
C10A Fe1A C16A 159.2(3) .
C17A Fe1A C16A 40.4(4) .
C19A Fe1A C9A 157.8(3) .
C18A Fe1A C9A 121.1(3) .
C12A Fe1A C9A 68.7(3) .
C11A Fe1A C9A 68.6(3) .
C8A Fe1A C9A 40.1(3) .
C15A Fe1A C9A 159.4(3) .
C10A Fe1A C9A 40.5(4) .
C17A Fe1A C9A 106.9(3) .
C16A Fe1A C9A 123.3(3) .
C11A C12A C13A 124.9(7) .
C11A C12A C8A 107.7(7) .
C13A C12A C8A 126.8(7) .
C11A C12A Fe1A 69.8(4) .
C13A C12A Fe1A 119.7(5) .
C8A C12A Fe1A 69.4(4) .
O2A C20A C19A 121.5(7) .
O2A C20A C21A 119.8(7) .
C19A C20A C21A 118.7(7) .
C20A C21A H21A 109.5 .
C20A C21A H21B 109.5 .
H21A C21A H21B 109.5 .
C20A C21A H21C 109.5 .
H21A C21A H21C 109.5 .
H21B C21A H21C 109.5 .
C18A C17A C16A 107.7(7) .
C18A C17A Fe1A 68.4(4) .
C16A C17A Fe1A 69.7(5) .
C18A C17A H17A 126.1 .
C16A C17A H17A 126.1 .
Fe1A C17A H17A 127.3 .
C15A C19A C18A 107.2(7) .
C15A C19A C20A 125.4(7) .
C18A C19A C20A 127.2(7) .
C15A C19A Fe1A 70.4(4) .
C18A C19A Fe1A 69.6(4) .
C20A C19A Fe1A 121.4(5) .
C15A C16A C17A 108.7(7) .
C15A C16A Fe1A 69.4(4) .
C17A C16A Fe1A 69.9(4) .
C15A C16A H16A 125.7 .
C17A C16A H16A 125.7 .
Fe1A C16A H16A 126.7 .
O1A C13A C12A 121.3(7) .
O1A C13A C14A 120.2(7) .
C12A C13A C14A 118.6(7) .
C13A C14A H14A 109.5 .
C13A C14A H14B 109.5 .
H14A C14A H14B 109.5 .
C13A C14A H14C 109.5 .
H14A C14A H14C 109.5 .
H14B C14A H14C 109.5 .
C17A C18A C19A 108.0(7) .
C17A C18A Fe1A 71.1(5) .
C19A C18A Fe1A 68.8(4) .
C17A C18A H18A 126.0 .
C19A C18A H18A 126.0 .
Fe1A C18A H18A 125.7 .
C11A C10A C9A 108.2(7) .
C11A C10A Fe1A 69.1(4) .
C9A C10A Fe1A 70.1(4) .
C11A C10A H10A 125.9 .
C9A C10A H10A 125.9 .
Fe1A C10A H10A 126.5 .
C10A C11A C12A 107.5(7) .
C10A C11A Fe1A 70.0(4) .
C12A C11A Fe1A 69.1(4) .
C10A C11A H11A 126.2 .
C12A C11A H11A 126.2 .
Fe1A C11A H11A 126.3 .
C8A C9A C10A 109.0(7) .
C8A C9A Fe1A 69.0(5) .
C10A C9A Fe1A 69.4(4) .
C8A C9A H9A 125.5 .
C10A C9A H9A 125.5 .
Fe1A C9A H9A 127.6 .
C16A C15A C19A 108.4(7) .
C16A C15A Fe1A 70.6(4) .
C19A C15A Fe1A 68.4(4) .
C16A C15A H15A 125.8 .
C19A C15A H15A 125.8 .
Fe1A C15A H15A 126.7 .
C9A C8A C12A 107.5(7) .
C9A C8A Fe1A 70.8(5) .
C12A C8A Fe1A 68.7(4) .
C9A C8A H8A 126.2 .
C12A C8A H8A 126.2 .
Fe1A C8A H8A 125.8 .
C8 Fe1 C19 160.5(3) .
C8 Fe1 C11 69.2(3) .
C19 Fe1 C11 109.3(3) .
C8 Fe1 C18 155.5(3) .
C19 Fe1 C18 41.9(3) .
C11 Fe1 C18 123.5(3) .
C8 Fe1 C15 123.1(3) .
C19 Fe1 C15 40.9(3) .
C11 Fe1 C15 125.4(3) .
C18 Fe1 C15 69.3(3) .
C8 Fe1 C12 41.1(3) .
C19 Fe1 C12 125.0(3) .
C11 Fe1 C12 41.1(3) .
C18 Fe1 C12 161.4(3) .
C15 Fe1 C12 109.4(3) .
C8 Fe1 C10 68.8(3) .
C19 Fe1 C10 123.3(3) .
C11 Fe1 C10 39.9(3) .
C18 Fe1 C10 106.5(3) .
C15 Fe1 C10 160.4(3) .
C12 Fe1 C10 68.1(3) .
C8 Fe1 C16 106.1(4) .
C19 Fe1 C16 68.6(3) .
C11 Fe1 C16 161.0(3) .
C18 Fe1 C16 68.4(4) .
C15 Fe1 C16 40.6(3) .
C12 Fe1 C16 123.4(3) .
C10 Fe1 C16 157.3(3) .
C8 Fe1 C9 40.8(3) .
C19 Fe1 C9 158.1(3) .
C11 Fe1 C9 67.6(3) .
C18 Fe1 C9 120.2(3) .
C15 Fe1 C9 158.6(3) .
C12 Fe1 C9 67.9(3) .
C10 Fe1 C9 40.2(3) .
C16 Fe1 C9 121.7(4) .
C8 Fe1 C17 120.6(3) .
C19 Fe1 C17 68.3(3) .
C11 Fe1 C17 158.2(3) .
C18 Fe1 C17 40.1(3) .
C15 Fe1 C17 67.9(3) .
C12 Fe1 C17 158.0(3) .
C10 Fe1 C17 122.0(3) .
C16 Fe1 C17 40.2(4) .
C9 Fe1 C17 106.1(3) .
O2 C20 C19 120.9(7) .
O2 C20 C21 120.3(7) .
C19 C20 C21 118.8(7) .
C17 C16 C15 107.7(7) .
C17 C16 Fe1 69.9(5) .
C15 C16 Fe1 69.1(4) .
C17 C16 H16 126.2 .
C15 C16 H16 126.2 .
Fe1 C16 H16 126.4 .
C10 C9 C8 108.6(7) .
C10 C9 Fe1 69.6(4) .
C8 C9 Fe1 68.2(4) .
C10 C9 H9 125.7 .
C8 C9 H9 125.7 .
Fe1 C9 H9 128.0 .
C11 C12 C8 107.5(7) .
C11 C12 C13 125.4(7) .
C8 C12 C13 126.9(7) .
C11 C12 Fe1 69.2(4) .
C8 C12 Fe1 68.7(4) .
C13 C12 Fe1 123.9(5) .
C13 C14 H14D 109.5 .
C13 C14 H14E 109.5 .
H14D C14 H14E 109.5 .
C13 C14 H14F 109.5 .
H14D C14 H14F 109.5 .
H14E C14 H14F 109.5 .
C10 C11 C12 108.3(7) .
C10 C11 Fe1 70.6(4) .
C12 C11 Fe1 69.6(4) .
C10 C11 H11 125.8 .
C12 C11 H11 125.8 .
Fe1 C11 H11 125.5 .
C11 C10 C9 108.4(7) .
C11 C10 Fe1 69.5(4) .
C9 C10 Fe1 70.1(4) .
C11 C10 H10 125.8 .
C9 C10 H10 125.8 .
Fe1 C10 H10 126.1 .
O1 C13 C12 121.1(7) .
O1 C13 C14 121.4(7) .
C12 C13 C14 117.5(7) .
C15 C19 C18 107.7(7) .
C15 C19 C20 126.1(7) .
C18 C19 C20 125.8(7) .
C15 C19 Fe1 70.1(4) .
C18 C19 Fe1 69.5(4) .
C20 C19 Fe1 120.1(5) .
C20 C21 H21D 109.5 .
C20 C21 H21E 109.5 .
H21D C21 H21E 109.5 .
C20 C21 H21F 109.5 .
H21D C21 H21F 109.5 .
H21E C21 H21F 109.5 .
C16 C15 C19 108.1(7) .
C16 C15 Fe1 70.3(4) .
C19 C15 Fe1 69.0(4) .
C16 C15 H15 126.0 .
C19 C15 H15 126.0 .
Fe1 C15 H15 126.3 .
C17 C18 C19 106.7(7) .
C17 C18 Fe1 70.7(5) .
C19 C18 Fe1 68.6(4) .
C17 C18 H18 126.6 .
C19 C18 H18 126.6 .
Fe1 C18 H18 125.7 .
C9 C8 C12 107.1(7) .
C9 C8 Fe1 71.0(4) .
C12 C8 Fe1 70.2(4) .
C9 C8 H8 126.4 .
C12 C8 H8 126.4 .
Fe1 C8 H8 124.0 .
C18 C17 C16 109.8(8) .
C18 C17 Fe1 69.3(4) .
C16 C17 Fe1 70.0(5) .
C18 C17 H17 125.1 .
C16 C17 H17 125.1 .
Fe1 C17 H17 127.3 .
C7 C7 I7 179.2(11) 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I3 C3 1.995(8) .
I4 C4 2.012(8) .
I1 C1 2.011(8) .
I2 C2 2.003(8) .
C2 C1 1.186(11) .
C3 C4 1.194(11) .
I6 C6 2.006(8) .
I5 C5 2.002(9) .
C5 C6 1.187(12) .
Fe1A C19A 2.011(7) .
Fe1A C18A 2.021(8) .
Fe1A C12A 2.028(7) .
Fe1A C11A 2.038(7) .
Fe1A C8A 2.036(8) .
Fe1A C15A 2.037(7) .
Fe1A C10A 2.050(7) .
Fe1A C17A 2.056(8) .
Fe1A C16A 2.054(8) .
Fe1A C9A 2.060(8) .
O1A C13A 1.244(10) .
O2A C20A 1.221(9) .
C12A C11A 1.428(11) .
C12A C13A 1.449(10) .
C12A C8A 1.453(11) .
C20A C19A 1.469(11) .
C20A C21A 1.499(11) .
C21A H21A 0.9600 .
C21A H21B 0.9600 .
C21A H21C 0.9600 .
C17A C18A 1.414(13) .
C17A C16A 1.420(13) .
C17A H17A 0.9300 .
C19A C15A 1.424(11) .
C19A C18A 1.432(10) .
C16A C15A 1.400(11) .
C16A H16A 0.9300 .
C13A C14A 1.491(11) .
C14A H14A 0.9600 .
C14A H14B 0.9600 .
C14A H14C 0.9600 .
C18A H18A 0.9300 .
C10A C11A 1.430(11) .
C10A C9A 1.421(13) .
C10A H10A 0.9300 .
C11A H11A 0.9300 .
C9A C8A 1.406(12) .
C9A H9A 0.9300 .
C15A H15A 0.9300 .
C8A H8A 0.9300 .
Fe1 C8 2.021(8) .
Fe1 C19 2.026(7) .
Fe1 C11 2.036(7) .
Fe1 C18 2.038(8) .
Fe1 C15 2.041(7) .
Fe1 C12 2.041(7) .
Fe1 C10 2.050(8) .
Fe1 C16 2.057(8) .
Fe1 C9 2.057(7) .
Fe1 C17 2.056(8) .
O1 C13 1.215(9) .
O2 C20 1.230(9) .
C20 C19 1.457(10) .
C20 C21 1.488(10) .
C16 C17 1.412(13) .
C16 C15 1.423(11) .
C16 H16 0.9300 .
C9 C10 1.413(12) .
C9 C8 1.421(12) .
C9 H9 0.9300 .
C12 C11 1.432(11) .
C12 C8 1.425(11) .
C12 C13 1.467(10) .
C14 C13 1.501(11) .
C14 H14D 0.9600 .
C14 H14E 0.9600 .
C14 H14F 0.9600 .
C11 C10 1.394(10) .
C11 H11 0.9300 .
C10 H10 0.9300 .
C19 C15 1.420(11) .
C19 C18 1.453(11) .
C21 H21D 0.9600 .
C21 H21E 0.9600 .
C21 H21F 0.9600 .
C15 H15 0.9300 .
C18 C17 1.403(12) .
C18 H18 0.9300 .
C8 H8 0.9300 .
C17 H17 0.9300 .
I7 C7 1.993(8) .
C7 C7 1.207(16) 2_776
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
O2A C20A C19A C15A 11.3(11)
C21A C20A C19A C15A -167.5(7)
O2A C20A C19A C18A -174.2(7)
C21A C20A C19A C18A 6.9(11)
O2A C20A C19A Fe1A 98.6(8)
C21A C20A C19A Fe1A -80.3(8)
C18A C17A C16A C15A -0.7(9)
Fe1A C17A C16A C15A -58.7(5)
C18A C17A C16A Fe1A 57.9(5)
C11A C12A C13A O1A 14.8(11)
C8A C12A C13A O1A -174.7(7)
Fe1A C12A C13A O1A 99.8(8)
C11A C12A C13A C14A -165.7(8)
C8A C12A C13A C14A 4.8(12)
Fe1A C12A C13A C14A -80.6(9)
C16A C17A C18A C19A 0.3(8)
Fe1A C17A C18A C19A 59.1(5)
C16A C17A C18A Fe1A -58.8(5)
C15A C19A C18A C17A 0.2(8)
C20A C19A C18A C17A -175.0(7)
Fe1A C19A C18A C17A -60.5(5)
C15A C19A C18A Fe1A 60.7(5)
C20A C19A C18A Fe1A -114.5(7)
C9A C10A C11A C12A 0.3(8)
Fe1A C10A C11A C12A -59.1(5)
C9A C10A C11A Fe1A 59.4(5)
C13A C12A C11A C10A 172.4(7)
C8A C12A C11A C10A 0.4(8)
Fe1A C12A C11A C10A 59.7(5)
C13A C12A C11A Fe1A 112.8(7)
C8A C12A C11A Fe1A -59.2(5)
C11A C10A C9A C8A -0.9(9)
Fe1A C10A C9A C8A 57.8(5)
C11A C10A C9A Fe1A -58.7(5)
C17A C16A C15A C19A 0.9(8)
Fe1A C16A C15A C19A -58.1(5)
C17A C16A C15A Fe1A 59.0(5)
C18A C19A C15A C16A -0.7(8)
C20A C19A C15A C16A 174.7(7)
Fe1A C19A C15A C16A 59.5(5)
C18A C19A C15A Fe1A -60.2(5)
C20A C19A C15A Fe1A 115.2(7)
C10A C9A C8A C12A 1.2(8)
Fe1A C9A C8A C12A 59.2(5)
C10A C9A C8A Fe1A -58.0(5)
C11A C12A C8A C9A -1.0(8)
C13A C12A C8A C9A -172.8(7)
Fe1A C12A C8A C9A -60.5(5)
C11A C12A C8A Fe1A 59.5(5)
C13A C12A C8A Fe1A -112.3(7)
C8 C12 C11 C10 2.1(8)
C13 C12 C11 C10 177.8(7)
Fe1 C12 C11 C10 60.3(5)
C8 C12 C11 Fe1 -58.2(5)
C13 C12 C11 Fe1 117.5(7)
C12 C11 C10 C9 -0.1(9)
Fe1 C11 C10 C9 59.6(5)
C12 C11 C10 Fe1 -59.6(5)
C8 C9 C10 C11 -2.0(9)
Fe1 C9 C10 C11 -59.2(5)
C8 C9 C10 Fe1 57.2(5)
C11 C12 C13 O1 15.9(12)
C8 C12 C13 O1 -169.2(8)
Fe1 C12 C13 O1 103.2(8)
C11 C12 C13 C14 -164.6(7)
C8 C12 C13 C14 10.3(11)
Fe1 C12 C13 C14 -77.3(9)
O2 C20 C19 C15 10.0(11)
C21 C20 C19 C15 -170.6(7)
O2 C20 C19 C18 -178.3(7)
C21 C20 C19 C18 1.1(11)
O2 C20 C19 Fe1 96.3(8)
C21 C20 C19 Fe1 -84.3(8)
C17 C16 C15 C19 0.6(9)
Fe1 C16 C15 C19 -58.8(5)
C17 C16 C15 Fe1 59.5(6)
C18 C19 C15 C16 0.1(8)
C20 C19 C15 C16 173.0(7)
Fe1 C19 C15 C16 59.6(5)
C18 C19 C15 Fe1 -59.6(5)
C20 C19 C15 Fe1 113.4(7)
C15 C19 C18 C17 -0.7(8)
C20 C19 C18 C17 -173.7(7)
Fe1 C19 C18 C17 -60.7(5)
C15 C19 C18 Fe1 60.0(5)
C20 C19 C18 Fe1 -113.0(7)
C10 C9 C8 C12 3.2(9)
Fe1 C9 C8 C12 61.3(5)
C10 C9 C8 Fe1 -58.0(5)
C11 C12 C8 C9 -3.2(8)
C13 C12 C8 C9 -178.9(7)
Fe1 C12 C8 C9 -61.8(5)
C11 C12 C8 Fe1 58.5(5)
C13 C12 C8 Fe1 -117.1(7)
C19 C18 C17 C16 1.1(9)
Fe1 C18 C17 C16 -58.3(6)
C19 C18 C17 Fe1 59.4(5)
C15 C16 C17 C18 -1.1(10)
Fe1 C16 C17 C18 57.9(6)
C15 C16 C17 Fe1 -59.0(6)
