#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:09:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180290 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/04/7150499.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_7150499
loop_
_publ_author_name
'Coutouli-Argyropoulou, Evdoxia'
'Tsitabani, Maria'
'Petrantonakis, Georgios'
'Terzis, Aris'
'Raptopoulou, Catherine'
_publ_section_title
;
 Labeling of organic biomolecules with ethynylferrocene
;
_journal_issue                   8
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              1382
_journal_paper_doi               10.1039/b300191a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C36 H36 Fe2 N2 O2'
_chemical_formula_weight         640.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.95(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.192(5)
_cell_length_b                   10.689(4)
_cell_length_c                   17.644(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      11
_cell_volume                     3052.0(18)
_computing_cell_refinement
'Program LEAST (UCLA Cryst.package C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Cryst.package C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Cryst.package C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'P21 Nicolet upgraded by Crystal Logic'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4701
_diffrn_reflns_theta_max         60.57
_diffrn_reflns_theta_min         4.96
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.892
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            yellow/orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      1.38
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_obs          0.0590
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0775P)²+2.1040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1955
_refine_ls_wR_factor_obs         0.1448
_reflns_number_observed          2594
_reflns_number_total             4538
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b300191a.txt
_cod_data_source_block           argy1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+2.1040P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+2.1040P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3052(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7150499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.07570(6) 0.55127(10) 0.65328(7) 0.0711(4) Uani 1 d . .
C1 C 0.1952(4) 0.5809(6) 0.6258(4) 0.066(2) Uani 1 d . .
C2 C 0.1399(4) 0.6381(7) 0.5717(5) 0.090(2) Uani 1 d . .
H2 H 0.1362(4) 0.6213(7) 0.5199(5) 0.148(20) Uiso 1 calc R .
C3 C 0.0915(6) 0.7251(8) 0.6112(7) 0.124(4) Uani 1 d . .
H3 H 0.0491(6) 0.7738(8) 0.5898(7) 0.148(20) Uiso 1 calc R .
C4 C 0.1172(6) 0.7258(8) 0.6862(7) 0.122(4) Uani 1 d . .
H4 H 0.0965(6) 0.7775(8) 0.7235(7) 0.148(20) Uiso 1 calc R .
C5 C 0.1796(5) 0.6363(6) 0.6974(5) 0.089(2) Uani 1 d . .
H5 H 0.2061(5) 0.6164(6) 0.7434(5) 0.148(20) Uiso 1 calc R .
C6 C 0.0628(5) 0.3631(8) 0.6608(7) 0.102(3) Uani 1 d . .
H6 H 0.1046(5) 0.3045(8) 0.6551(7) 0.098(12) Uiso 1 calc R .
C7 C 0.0115(6) 0.4088(9) 0.6047(6) 0.113(3) Uani 1 d . .
H7 H 0.0124(6) 0.3858(9) 0.5539(6) 0.098(12) Uiso 1 calc R .
C8 C -0.0419(5) 0.4945(11) 0.6349(7) 0.125(4) Uani 1 d . .
H8 H -0.0829(5) 0.5381(11) 0.6079(7) 0.098(12) Uiso 1 calc R .
C9 C -0.0242(6) 0.5051(9) 0.7126(7) 0.112(3) Uani 1 d . .
H9 H -0.0500(6) 0.5571(9) 0.7468(7) 0.098(12) Uiso 1 calc R .
C10 C 0.0412(6) 0.4202(9) 0.7287(6) 0.108(3) Uani 1 d . .
H10 H 0.0657(6) 0.4050(9) 0.7762(6) 0.098(12) Uiso 1 calc R .
Fe2 Fe 0.20745(6) 0.08896(9) 0.43940(6) 0.0611(3) Uani 1 d . .
C11 C 0.3053(4) 0.2052(6) 0.4607(4) 0.060(2) Uani 1 d . .
C12 C 0.3218(4) 0.1244(6) 0.3991(4) 0.070(2) Uani 1 d . .
H12 H 0.3656(4) 0.0683(6) 0.3972(4) 0.081(11) Uiso 1 calc R .
C13 C 0.2608(5) 0.1432(7) 0.3413(4) 0.077(2) Uani 1 d . .
H13 H 0.2573(5) 0.1018(7) 0.2950(4) 0.081(11) Uiso 1 calc R .
C14 C 0.2066(5) 0.2349(6) 0.3659(4) 0.076(2) Uani 1 d . .
H14 H 0.1609(5) 0.2651(6) 0.3382(4) 0.081(11) Uiso 1 calc R .
C15 C 0.2321(4) 0.2748(6) 0.4393(4) 0.072(2) Uani 1 d . .
H15 H 0.2064(4) 0.3349(6) 0.4684(4) 0.081(11) Uiso 1 calc R .
C16 C 0.2016(10) -0.0997(14) 0.4597(11) 0.092(6) Uiso 0.51(3) d PG 1
H16 H 0.2407(10) -0.1577(14) 0.4450(11) 0.083(22) Uiso 0.51(3) calc PR 1
C17 C 0.1327(10) -0.0631(16) 0.4176(8) 0.081(6) Uiso 0.51(3) d PG 1
H17 H 0.1171(18) -0.0922(27) 0.3695(13) 0.083(22) Uiso 0.51(3) calc PR 1
C18 C 0.0909(9) 0.0238(15) 0.4591(11) 0.079(6) Uiso 0.51(3) d PG 1
H18 H 0.0421(15) 0.0639(24) 0.4440(19) 0.083(22) Uiso 0.51(3) calc PR 1
C19 C 0.1340(13) 0.0410(14) 0.5268(10) 0.100(6) Uiso 0.51(3) d PG 1
H19 H 0.1194(21) 0.0949(22) 0.5656(17) 0.083(22) Uiso 0.51(3) calc PR 1
C20 C 0.2024(10) -0.0353(19) 0.5272(9) 0.081(6) Uiso 0.51(3) d PG 1
H20 H 0.2422(16) -0.0421(30) 0.5662(15) 0.083(22) Uiso 0.51(3) calc PR 1
C16' C 0.1656(13) -0.0935(16) 0.4319(11) 0.092(6) Uiso 0.49(3) d PG 2
H16' H 0.1775(13) -0.1522(16) 0.3950(11) 0.092(25) Uiso 0.49(3) calc PR 2
C17' C 0.0969(12) -0.0067(17) 0.4293(10) 0.091(7) Uiso 0.49(3) d PG 2
H17' H 0.0570(19) 0.0002(26) 0.3903(16) 0.092(25) Uiso 0.49(3) calc PR 2
C18' C 0.1013(9) 0.0676(14) 0.4979(10) 0.072(6) Uiso 0.49(3) d PG 2
H18' H 0.0647(15) 0.1305(23) 0.5108(18) 0.092(25) Uiso 0.49(3) calc PR 2
C19' C 0.1726(10) 0.0266(14) 0.5430(8) 0.066(6) Uiso 0.49(3) d PG 2
H19' H 0.1899(18) 0.0586(23) 0.5899(14) 0.092(25) Uiso 0.49(3) calc PR 2
C20' C 0.2124(10) -0.0729(15) 0.5022(12) 0.087(6) Uiso 0.49(3) d PG 2
H20' H 0.2596(15) -0.1161(24) 0.5183(20) 0.092(25) Uiso 0.49(3) calc PR 2
O1 O 0.4135(2) 0.1241(4) 0.5423(2) 0.0623(11) Uani 1 d . .
O2 O 0.6067(3) 0.0671(4) 0.7360(3) 0.0757(13) Uani 1 d . .
N1 N 0.5118(3) 0.0816(4) 0.6367(3) 0.0606(13) Uani 1 d . .
N2 N 0.5110(3) 0.2229(4) 0.7429(3) 0.0596(13) Uani 1 d . .
C21 C 0.3515(4) 0.2141(6) 0.5309(4) 0.059(2) Uani 1 d . .
C22 C 0.4503(4) 0.1491(5) 0.6108(4) 0.058(2) Uani 1 d . .
C23 C 0.5471(4) 0.1201(6) 0.7060(4) 0.061(2) Uani 1 d . .
C24 C 0.4453(4) 0.2877(5) 0.7129(4) 0.060(2) Uani 1 d . .
H24 H 0.4231(4) 0.3548(5) 0.7388(4) 0.057(16) Uiso 1 calc R .
C25 C 0.4133(4) 0.2521(5) 0.6445(4) 0.0557(15) Uani 1 d . .
C26 C 0.3485(3) 0.2944(5) 0.5919(4) 0.0561(15) Uani 1 d . .
C27 C 0.2933(4) 0.3978(6) 0.6019(3) 0.0584(15) Uani 1 d . .
C28 C 0.2497(3) 0.4749(6) 0.6115(3) 0.056(2) Uani 1 d . .
C29 C 0.5509(4) 0.2618(6) 0.8149(4) 0.070(2) Uani 1 d . .
H29A H 0.5334(4) 0.3464(6) 0.8261(4) 0.061(12) Uiso 1 calc R .
H29B H 0.6102(4) 0.2635(6) 0.8088(4) 0.061(12) Uiso 1 calc R .
C30 C 0.5327(4) 0.1795(6) 0.8816(3) 0.065(2) Uani 1 d . .
H30A H 0.5403(4) 0.0925(6) 0.8677(3) 0.080(15) Uiso 1 calc R .
H30B H 0.4755(4) 0.1906(6) 0.8950(3) 0.080(15) Uiso 1 calc R .
C31 C 0.5894(4) 0.2112(7) 0.9499(4) 0.073(2) Uani 1 d . .
H31A H 0.6460(4) 0.2131(7) 0.9336(4) 0.081(15) Uiso 1 calc R .
H31B H 0.5759(4) 0.2945(7) 0.9674(4) 0.081(15) Uiso 1 calc R .
C32 C 0.5844(4) 0.1215(7) 1.0159(4) 0.071(2) Uani 1 d . .
H32A H 0.5309(4) 0.1297(7) 1.0384(4) 0.076(14) Uiso 1 calc R .
H32B H 0.5895(4) 0.0364(7) 0.9975(4) 0.076(14) Uiso 1 calc R .
C33 C 0.6512(4) 0.1459(7) 1.0754(4) 0.079(2) Uani 1 d . .
H33A H 0.6449(4) 0.2306(7) 1.0941(4) 0.074(14) Uiso 1 calc R .
H33B H 0.7043(4) 0.1409(7) 1.0519(4) 0.074(14) Uiso 1 calc R .
C34 C 0.6517(5) 0.0561(7) 1.1431(4) 0.081(2) Uani 1 d . .
H34A H 0.6004(5) 0.0659(7) 1.1694(4) 0.095(17) Uiso 1 calc R .
H34B H 0.6537(5) -0.0291(7) 1.1245(4) 0.095(17) Uiso 1 calc R .
C35 C 0.7226(5) 0.0764(9) 1.1984(4) 0.096(3) Uani 1 d . .
H35A H 0.7737(5) 0.0668(9) 1.1718(4) 0.134(25) Uiso 1 calc R .
H35B H 0.7205(5) 0.1619(9) 1.2166(4) 0.134(25) Uiso 1 calc R .
C36 C 0.7251(6) -0.0096(9) 1.2654(5) 0.120(3) Uani 1 d . .
H36A H 0.7710(29) 0.0122(49) 1.2986(23) 0.202(31) Uiso 1 calc R .
H36B H 0.7312(50) -0.0943(12) 1.2485(6) 0.202(31) Uiso 1 calc R .
H36C H 0.6747(21) -0.0017(55) 1.2921(26) 0.202(31) Uiso 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
C8 Fe1 C9 40.5(4) . . ?
C8 Fe1 C7 40.0(4) . . ?
C9 Fe1 C7 68.0(4) . . ?
C8 Fe1 C3 110.4(4) . . ?
C9 Fe1 C3 122.0(4) . . ?
C7 Fe1 C3 127.4(5) . . ?
C8 Fe1 C10 67.5(4) . . ?
C9 Fe1 C10 41.0(3) . . ?
C7 Fe1 C10 66.9(4) . . ?
C3 Fe1 C10 156.9(5) . . ?
C8 Fe1 C6 67.2(4) . . ?
C9 Fe1 C6 68.7(4) . . ?
C7 Fe1 C6 39.3(3) . . ?
C3 Fe1 C6 162.0(5) . . ?
C10 Fe1 C6 40.4(3) . . ?
C8 Fe1 C2 121.8(4) . . ?
C9 Fe1 C2 156.8(4) . . ?
C7 Fe1 C2 108.2(4) . . ?
C3 Fe1 C2 40.9(3) . . ?
C10 Fe1 C2 160.5(4) . . ?
C6 Fe1 C2 123.9(4) . . ?
C8 Fe1 C1 155.4(4) . . ?
C9 Fe1 C1 161.3(4) . . ?
C7 Fe1 C1 119.7(4) . . ?
C3 Fe1 C1 68.7(3) . . ?
C10 Fe1 C1 123.4(3) . . ?
C6 Fe1 C1 105.7(3) . . ?
C2 Fe1 C1 41.0(3) . . ?
C8 Fe1 C5 163.2(4) . . ?
C9 Fe1 C5 125.1(4) . . ?
C7 Fe1 C5 154.5(4) . . ?
C3 Fe1 C5 67.6(4) . . ?
C10 Fe1 C5 107.4(4) . . ?
C6 Fe1 C5 120.1(4) . . ?
C2 Fe1 C5 68.4(4) . . ?
C1 Fe1 C5 40.9(3) . . ?
C8 Fe1 C4 128.0(4) . . ?
C9 Fe1 C4 109.6(4) . . ?
C7 Fe1 C4 164.0(4) . . ?
C3 Fe1 C4 39.3(4) . . ?
C10 Fe1 C4 122.5(5) . . ?
C6 Fe1 C4 156.0(5) . . ?
C2 Fe1 C4 67.4(4) . . ?
C1 Fe1 C4 67.8(3) . . ?
C5 Fe1 C4 39.9(3) . . ?
C2 C1 C5 106.8(7) . . ?
C2 C1 C28 125.9(7) . . ?
C5 C1 C28 126.9(6) . . ?
C2 C1 Fe1 69.2(4) . . ?
C5 C1 Fe1 69.8(4) . . ?
C28 C1 Fe1 120.3(4) . . ?
C3 C2 C1 107.4(8) . . ?
C3 C2 Fe1 69.2(5) . . ?
C1 C2 Fe1 69.8(4) . . ?
C3 C2 H2 126.3(6) . . ?
C1 C2 H2 126.3(5) . . ?
Fe1 C2 H2 126.3(3) . . ?
C4 C3 C2 108.9(8) . . ?
C4 C3 Fe1 71.9(6) . . ?
C2 C3 Fe1 69.9(5) . . ?
C4 C3 H3 125.6(6) . . ?
C2 C3 H3 125.6(6) . . ?
Fe1 C3 H3 124.3(3) . . ?
C3 C4 C5 109.0(9) . . ?
C3 C4 Fe1 68.8(6) . . ?
C5 C4 Fe1 69.4(5) . . ?
C3 C4 H4 125.5(6) . . ?
C5 C4 H4 125.5(6) . . ?
Fe1 C4 H4 128.0(3) . . ?
C4 C5 C1 107.9(9) . . ?
C4 C5 Fe1 70.7(5) . . ?
C1 C5 Fe1 69.3(4) . . ?
C4 C5 H5 126.1(6) . . ?
C1 C5 H5 126.1(4) . . ?
Fe1 C5 H5 125.5(3) . . ?
C7 C6 C10 107.6(9) . . ?
C7 C6 Fe1 70.0(5) . . ?
C10 C6 Fe1 69.7(5) . . ?
C7 C6 H6 126.2(7) . . ?
C10 C6 H6 126.2(6) . . ?
Fe1 C6 H6 125.7(2) . . ?
C6 C7 C8 109.4(10) . . ?
C6 C7 Fe1 70.7(5) . . ?
C8 C7 Fe1 69.8(6) . . ?
C6 C7 H7 125.3(7) . . ?
C8 C7 H7 125.3(7) . . ?
Fe1 C7 H7 125.8(3) . . ?
C7 C8 C9 108.8(10) . . ?
C7 C8 Fe1 70.2(5) . . ?
C9 C8 Fe1 69.9(5) . . ?
C7 C8 H8 125.6(7) . . ?
C9 C8 H8 125.6(6) . . ?
Fe1 C8 H8 126.0(3) . . ?
C8 C9 C10 105.8(10) . . ?
C8 C9 Fe1 69.6(5) . . ?
C10 C9 Fe1 69.7(5) . . ?
C8 C9 H9 127.1(6) . . ?
C10 C9 H9 127.1(7) . . ?
Fe1 C9 H9 125.2(3) . . ?
C6 C10 C9 108.4(9) . . ?
C6 C10 Fe1 69.9(5) . . ?
C9 C10 Fe1 69.3(5) . . ?
C6 C10 H10 125.8(6) . . ?
C9 C10 H10 125.8(7) . . ?
Fe1 C10 H10 126.6(3) . . ?
C15 Fe2 C14 40.7(2) . . ?
C15 Fe2 C11 41.5(2) . . ?
C14 Fe2 C11 68.7(3) . . ?
C15 Fe2 C12 68.7(3) . . ?
C14 Fe2 C12 67.7(3) . . ?
C11 Fe2 C12 40.8(2) . . ?
C15 Fe2 C19' 112.4(5) . . ?
C14 Fe2 C19' 145.8(5) . . ?
C11 Fe2 C19' 105.7(5) . . ?
C12 Fe2 C19' 130.8(5) . . ?
C15 Fe2 C20 130.6(6) . . ?
C14 Fe2 C20 169.9(7) . . ?
C11 Fe2 C20 107.9(4) . . ?
C12 Fe2 C20 116.4(5) . . ?
C15 Fe2 C13 68.4(3) . . ?
C14 Fe2 C13 40.0(3) . . ?
C11 Fe2 C13 68.6(3) . . ?
C12 Fe2 C13 40.3(3) . . ?
C19' Fe2 C13 170.9(5) . . ?
C20 Fe2 C13 148.7(7) . . ?
C15 Fe2 C19 111.5(4) . . ?
C14 Fe2 C19 133.1(6) . . ?
C11 Fe2 C19 118.8(5) . . ?
C12 Fe2 C19 150.1(7) . . ?
C20 Fe2 C19 39.3(3) . . ?
C13 Fe2 C19 169.4(7) . . ?
C15 Fe2 C18' 106.2(5) . . ?
C14 Fe2 C18' 114.9(5) . . ?
C11 Fe2 C18' 129.5(5) . . ?
C12 Fe2 C18' 169.5(6) . . ?
C19' Fe2 C18' 41.4(4) . . ?
C13 Fe2 C18' 147.6(5) . . ?
C15 Fe2 C16 167.0(6) . . ?
C14 Fe2 C16 150.3(6) . . ?
C11 Fe2 C16 127.4(5) . . ?
C12 Fe2 C16 106.9(5) . . ?
C20 Fe2 C16 39.3(4) . . ?
C13 Fe2 C16 116.8(5) . . ?
C19 Fe2 C16 65.8(6) . . ?
C15 Fe2 C18 121.0(5) . . ?
C14 Fe2 C18 112.5(4) . . ?
C11 Fe2 C18 152.8(6) . . ?
C12 Fe2 C18 166.4(6) . . ?
C20 Fe2 C18 65.8(6) . . ?
C13 Fe2 C18 131.1(6) . . ?
C19 Fe2 C18 39.2(3) . . ?
C16 Fe2 C18 65.7(6) . . ?
C15 Fe2 C20' 145.3(6) . . ?
C14 Fe2 C20' 172.6(6) . . ?
C11 Fe2 C20' 113.5(5) . . ?
C12 Fe2 C20' 109.0(5) . . ?
C19' Fe2 C20' 41.4(4) . . ?
C13 Fe2 C20' 133.3(6) . . ?
C18' Fe2 C20' 69.6(7) . . ?
C12 C11 C21 126.7(6) . . ?
C12 C11 C15 106.8(6) . . ?
C21 C11 C15 126.5(6) . . ?
C12 C11 Fe2 69.8(4) . . ?
C21 C11 Fe2 125.5(4) . . ?
C15 C11 Fe2 68.8(4) . . ?
C13 C12 C11 108.7(6) . . ?
C13 C12 Fe2 69.9(4) . . ?
C11 C12 Fe2 69.5(4) . . ?
C13 C12 H12 125.7(4) . . ?
C11 C12 H12 125.7(4) . . ?
Fe2 C12 H12 126.5(2) . . ?
C14 C13 C12 108.0(6) . . ?
C14 C13 Fe2 69.4(4) . . ?
C12 C13 Fe2 69.7(4) . . ?
C14 C13 H13 126.0(4) . . ?
C12 C13 H13 126.0(4) . . ?
Fe2 C13 H13 126.4(2) . . ?
C13 C14 C15 109.2(6) . . ?
C13 C14 Fe2 70.6(4) . . ?
C15 C14 Fe2 69.5(4) . . ?
C13 C14 H14 125.4(4) . . ?
C15 C14 H14 125.4(4) . . ?
Fe2 C14 H14 126.1(2) . . ?
C14 C15 C11 107.3(6) . . ?
C14 C15 Fe2 69.7(4) . . ?
C11 C15 Fe2 69.7(4) . . ?
C14 C15 H15 126.4(4) . . ?
C11 C15 H15 126.4(4) . . ?
Fe2 C15 H15 125.8(2) . . ?
C17 C16 C20 108.0 . . ?
C17 C16 Fe2 70.6(5) . . ?
C20 C16 Fe2 70.1(5) . . ?
C17 C16 H16 126.0(10) . . ?
C20 C16 H16 126.0(10) . . ?
Fe2 C16 H16 124.9(4) . . ?
C16 C17 C18 108.0 . . ?
C16 C17 Fe2 70.2(5) . . ?
C18 C17 Fe2 70.3(5) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
Fe2 C17 H17 125.1(5) . . ?
C19 C18 C17 108.0 . . ?
C19 C18 Fe2 70.1(5) . . ?
C17 C18 Fe2 70.6(5) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Fe2 C18 H18 124.9(5) . . ?
C18 C19 C20 108.0 . . ?
C18 C19 Fe2 70.7(5) . . ?
C20 C19 Fe2 70.3(5) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Fe2 C19 H19 124.6(5) . . ?
C19 C20 C16 108.0 . . ?
C19 C20 Fe2 70.4(5) . . ?
C16 C20 Fe2 70.6(5) . . ?
C19 C20 H20 126.0 . . ?
C16 C20 H20 126.0 . . ?
Fe2 C20 H20 124.6(5) . . ?
C17' C16' C20' 108.0 . . ?
C17' C16' Fe2 69.3(5) . . ?
C20' C16' Fe2 69.0(5) . . ?
C17' C16' H16' 126.0(9) . . ?
C20' C16' H16' 126.0(9) . . ?
Fe2 C16' H16' 127.3(5) . . ?
C16' C17' C18' 108.0 . . ?
C16' C17' Fe2 69.6(5) . . ?
C18' C17' Fe2 68.8(5) . . ?
C16' C17' H17' 126.0 . . ?
C18' C17' H17' 126.0 . . ?
Fe2 C17' H17' 127.1(5) . . ?
C17' C18' C19' 108.0 . . ?
C17' C18' Fe2 70.0(5) . . ?
C19' C18' Fe2 69.1(5) . . ?
C17' C18' H18' 126.0 . . ?
C19' C18' H18' 126.0 . . ?
Fe2 C18' H18' 126.5(5) . . ?
C20' C19' C18' 108.0 . . ?
C20' C19' Fe2 69.8(5) . . ?
C18' C19' Fe2 69.5(5) . . ?
C20' C19' H19' 126.0 . . ?
C18' C19' H19' 126.0 . . ?
Fe2 C19' H19' 126.3(5) . . ?
C19' C20' C16' 108.0 . . ?
C19' C20' Fe2 68.9(5) . . ?
C16' C20' Fe2 69.9(5) . . ?
C19' C20' H20' 126.0 . . ?
C16' C20' H20' 126.0 . . ?
Fe2 C20' H20' 126.8(5) . . ?
C22 O1 C21 106.5(5) . . ?
C22 N1 C23 115.5(5) . . ?
C24 N2 C23 123.1(5) . . ?
C24 N2 C29 120.6(5) . . ?
C23 N2 C29 116.3(5) . . ?
C26 C21 O1 111.0(5) . . ?
C26 C21 C11 133.4(6) . . ?
O1 C21 C11 115.5(5) . . ?
N1 C22 O1 120.8(5) . . ?
N1 C22 C25 128.5(6) . . ?
O1 C22 C25 110.7(5) . . ?
O2 C23 N1 122.4(6) . . ?
O2 C23 N2 119.5(6) . . ?
N1 C23 N2 118.1(5) . . ?
C25 C24 N2 118.4(6) . . ?
C25 C24 H24 120.8(4) . . ?
N2 C24 H24 120.8(3) . . ?
C24 C25 C22 116.4(6) . . ?
C24 C25 C26 137.0(6) . . ?
C22 C25 C26 106.5(5) . . ?
C21 C26 C27 127.8(6) . . ?
C21 C26 C25 105.2(5) . . ?
C27 C26 C25 127.0(6) . . ?
C28 C27 C26 177.5(7) . . ?
C27 C28 C1 177.2(7) . . ?
N2 C29 C30 114.8(5) . . ?
N2 C29 H29A 108.6(3) . . ?
C30 C29 H29A 108.6(4) . . ?
N2 C29 H29B 108.6(3) . . ?
C30 C29 H29B 108.6(3) . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 111.0(5) . . ?
C29 C30 H30A 109.4(3) . . ?
C31 C30 H30A 109.4(4) . . ?
C29 C30 H30B 109.4(4) . . ?
C31 C30 H30B 109.4(4) . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 114.9(6) . . ?
C32 C31 H31A 108.6(4) . . ?
C30 C31 H31A 108.6(4) . . ?
C32 C31 H31B 108.6(4) . . ?
C30 C31 H31B 108.6(4) . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 111.8(6) . . ?
C33 C32 H32A 109.3(4) . . ?
C31 C32 H32A 109.3(4) . . ?
C33 C32 H32B 109.3(4) . . ?
C31 C32 H32B 109.3(4) . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 114.8(6) . . ?
C32 C33 H33A 108.6(4) . . ?
C34 C33 H33A 108.6(4) . . ?
C32 C33 H33B 108.6(4) . . ?
C34 C33 H33B 108.6(4) . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 113.6(7) . . ?
C35 C34 H34A 108.8(4) . . ?
C33 C34 H34A 108.8(4) . . ?
C35 C34 H34B 108.8(5) . . ?
C33 C34 H34B 108.8(4) . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 115.2(8) . . ?
C36 C35 H35A 108.5(5) . . ?
C34 C35 H35A 108.5(4) . . ?
C36 C35 H35B 108.5(5) . . ?
C34 C35 H35B 108.5(5) . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 H36A 109.5(5) . . ?
C35 C36 H36B 109.5(5) . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5(5) . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.47(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C8 2.014(9) . ?
Fe1 C9 2.017(8) . ?
Fe1 C7 2.018(9) . ?
Fe1 C3 2.021(9) . ?
Fe1 C10 2.023(8) . ?
Fe1 C6 2.027(8) . ?
Fe1 C2 2.029(8) . ?
Fe1 C1 2.036(6) . ?
Fe1 C5 2.043(8) . ?
Fe1 C4 2.060(9) . ?
C1 C2 1.425(9) . ?
C1 C5 1.426(10) . ?
C1 C28 1.463(8) . ?
C2 C3 1.415(12) . ?
C2 H2 0.93 . ?
C3 C4 1.374(13) . ?
C3 H3 0.93 . ?
C4 C5 1.402(11) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.361(12) . ?
C6 C10 1.399(12) . ?
C6 H6 0.93 . ?
C7 C8 1.379(13) . ?
C7 H7 0.93 . ?
C8 C9 1.396(13) . ?
C8 H8 0.93 . ?
C9 C10 1.415(12) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
Fe2 C15 2.026(7) . ?
Fe2 C14 2.029(7) . ?
Fe2 C11 2.038(6) . ?
Fe2 C12 2.042(6) . ?
Fe2 C19' 2.043(13) . ?
Fe2 C20 2.044(15) . ?
Fe2 C13 2.044(7) . ?
Fe2 C19 2.045(15) . ?
Fe2 C18' 2.048(14) . ?
Fe2 C16 2.050(15) . ?
Fe2 C18 2.052(15) . ?
Fe2 C20' 2.06(2) . ?
C11 C12 1.421(8) . ?
C11 C21 1.428(8) . ?
C11 C15 1.439(8) . ?
C12 C13 1.409(9) . ?
C12 H12 0.93 . ?
C13 C14 1.395(9) . ?
C13 H13 0.93 . ?
C14 C15 1.412(9) . ?
C14 H14 0.93 . ?
C15 H15 0.93 . ?
C16 C17 1.375(15) . ?
C16 C20 1.375(15) . ?
C16 H16 0.93 . ?
C17 C18 1.375(15) . ?
C17 H17 0.930(10) . ?
C18 C19 1.375(15) . ?
C18 H18 0.930(10) . ?
C19 C20 1.375(15) . ?
C19 H19 0.930(10) . ?
C20 H20 0.930(10) . ?
C16' C17' 1.45(2) . ?
C16' C20' 1.45(2) . ?
C16' H16' 0.93 . ?
C17' C18' 1.45(2) . ?
C17' H17' 0.930(11) . ?
C18' C19' 1.45(2) . ?
C18' H18' 0.930(11) . ?
C19' C20' 1.45(2) . ?
C19' H19' 0.930(11) . ?
C20' H20' 0.930(11) . ?
O1 C22 1.355(7) . ?
O1 C21 1.400(6) . ?
O2 C23 1.224(7) . ?
N1 C22 1.301(7) . ?
N1 C23 1.394(8) . ?
N2 C24 1.361(7) . ?
N2 C23 1.413(7) . ?
N2 C29 1.465(7) . ?
C21 C26 1.379(8) . ?
C22 C25 1.396(8) . ?
C24 C25 1.352(8) . ?
C24 H24 0.93 . ?
C25 C26 1.448(8) . ?
C26 C27 1.437(8) . ?
C27 C28 1.102(8) . ?
C29 C30 1.506(8) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C31 1.529(8) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C32 1.512(9) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 C33 1.504(9) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 C34 1.532(9) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 C35 1.497(10) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 C36 1.497(11) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
