#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/05/2220580.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220580
loop_
_publ_author_name
'Fan, Jinshi'
_publ_section_title
;
 Bis(1-ferrocenylethanone oximato)triphenylantimony(V)
;
_journal_coeditor_code           LX2068
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m12
_journal_paper_doi               10.1107/S1600536808039834
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe2 Sb (C5 H5)2 (C6 H5)3 (C7 H7 N O)2]'
_chemical_formula_moiety         'C42 H39 Fe2 N2 O2 Sb'
_chemical_formula_sum            'C42 H39 Fe2 N2 O2 Sb'
_chemical_formula_weight         837.20
_chemical_name_systematic
;
Bis(1-ferrocenylethanone oximato)triphenylantimony(V)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.921(2)
_cell_length_b                   19.938(2)
_cell_length_c                   9.3710(10)
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.882
_cell_measurement_theta_min      2.610
_cell_volume                     3722.0(7)
_computing_cell_refinement       'SAINT (Bruker 1998)'
_computing_data_collection       'SMART (Bruker 1998)'
_computing_data_reduction        'SAINT (Bruker 1998)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15019
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  0.8500
_exptl_absorpt_correction_T_min  0.5664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.384
_refine_ls_abs_structure_details 'Flack (1983), 2803 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6305
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0603P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                4319
_reflns_number_total             6305
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lx2068.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2220580
_cod_database_fobs_code          2220580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.59602(2) 0.30774(2) 0.45296(7) 0.05361(15) Uani d . 1 . .
Fe Fe1 0.45127(7) 0.10703(6) 0.89653(14) 0.0681(4) Uani d . 1 . .
Fe Fe2 0.70848(6) 0.58368(6) 0.14551(14) 0.0652(4) Uani d . 1 . .
N N1 0.5302(4) 0.1883(4) 0.5553(8) 0.0640(19) Uani d . 1 . .
N N2 0.6814(4) 0.4088(3) 0.3258(7) 0.0633(18) Uani d . 1 . .
O O1 0.5168(2) 0.2409(2) 0.4595(8) 0.0659(13) Uani d . 1 . .
O O2 0.6689(2) 0.3812(3) 0.4621(8) 0.0670(13) Uani d . 1 . .
C C1 0.4100(5) 0.1668(5) 0.5137(12) 0.090(3) Uani d . 1 . .
H H1A 0.4043 0.2139 0.4960 0.134 Uiso calc R 1 . .
H H1B 0.3753 0.1515 0.5767 0.134 Uiso calc R 1 . .
H H1C 0.4074 0.1428 0.4251 0.134 Uiso calc R 1 . .
C C2 0.4784(6) 0.1548(5) 0.5823(11) 0.078(3) Uani d . 1 . .
C C3 0.4860(6) 0.1007(5) 0.6887(12) 0.085(3) Uani d . 1 . .
C C4 0.5387(6) 0.0953(5) 0.7878(13) 0.091(3) Uani d . 1 . .
H H4 0.5753 0.1240 0.7954 0.110 Uiso calc R 1 . .
C C5 0.5255(6) 0.0374(6) 0.8757(12) 0.097(3) Uani d . 1 . .
H H5 0.5538 0.0214 0.9470 0.116 Uiso calc R 1 . .
C C6 0.4659(7) 0.0095(6) 0.8392(12) 0.094(4) Uani d . 1 . .
H H6 0.4467 -0.0281 0.8814 0.113 Uiso calc R 1 . .
C C7 0.4370(6) 0.0479(5) 0.7241(13) 0.093(3) Uani d . 1 . .
H H7 0.3956 0.0407 0.6807 0.112 Uiso calc R 1 . .
C C8 0.4162(7) 0.2018(6) 0.9327(18) 0.096(4) Uani d . 1 . .
H H8 0.4195 0.2383 0.8715 0.116 Uiso calc R 1 . .
C C9 0.4622(7) 0.1856(6) 1.0319(14) 0.100(4) Uani d . 1 . .
H H9 0.5014 0.2096 1.0493 0.120 Uiso calc R 1 . .
C C10 0.4431(8) 0.1279(7) 1.1052(14) 0.108(4) Uani d . 1 . .
H H10 0.4667 0.1043 1.1745 0.129 Uiso calc R 1 . .
C C11 0.3801(7) 0.1145(6) 1.0489(15) 0.104(4) Uani d . 1 . .
H H11 0.3515 0.0812 1.0826 0.125 Uiso calc R 1 . .
C C12 0.3649(6) 0.1579(7) 0.9337(17) 0.108(4) Uani d . 1 . .
H H12 0.3280 0.1565 0.8730 0.130 Uiso calc R 1 . .
C C13 0.7584(5) 0.4761(5) 0.4745(13) 0.096(3) Uani d . 1 . .
H H13A 0.7239 0.4852 0.5434 0.144 Uiso calc R 1 . .
H H13B 0.7854 0.5155 0.4611 0.144 Uiso calc R 1 . .
H H13C 0.7861 0.4400 0.5079 0.144 Uiso calc R 1 . .
C C14 0.7265(5) 0.4567(5) 0.3346(11) 0.077(3) Uani d . 1 . .
C C15 0.7438(5) 0.4917(5) 0.2045(14) 0.082(3) Uani d . 1 . .
C C16 0.7102(6) 0.4871(5) 0.0709(14) 0.091(3) Uani d . 1 . .
H H16 0.6735 0.4597 0.0515 0.109 Uiso calc R 1 . .
C C17 0.7422(6) 0.5317(5) -0.0299(16) 0.095(3) Uani d . 1 . .
H H17 0.7298 0.5399 -0.1241 0.114 Uiso calc R 1 . .
C C18 0.7966(6) 0.5604(6) 0.0468(14) 0.095(3) Uani d . 1 . .
H H18 0.8280 0.5897 0.0077 0.114 Uiso calc R 1 . .
C C19 0.7969(5) 0.5387(5) 0.1889(13) 0.089(3) Uani d . 1 . .
H H19 0.8265 0.5525 0.2600 0.107 Uiso calc R 1 . .
C C20 0.6112(6) 0.6074(7) 0.1771(16) 0.101(4) Uani d . 1 . .
H H20 0.5758 0.5776 0.1638 0.121 Uiso calc R 1 . .
C C21 0.6387(6) 0.6498(6) 0.0766(14) 0.099(4) Uani d . 1 . .
H H21 0.6235 0.6548 -0.0166 0.119 Uiso calc R 1 . .
C C22 0.6925(6) 0.6836(5) 0.1362(15) 0.095(3) Uani d . 1 . .
H H22 0.7203 0.7144 0.0909 0.114 Uiso calc R 1 . .
C C23 0.6966(6) 0.6626(6) 0.2767(16) 0.098(3) Uani d . 1 . .
H H23 0.7283 0.6764 0.3433 0.118 Uiso calc R 1 . .
C C24 0.6461(6) 0.6181(6) 0.3000(15) 0.096(3) Uani d . 1 . .
H H24 0.6368 0.5979 0.3872 0.115 Uiso calc R 1 . .
C C25 0.6560(5) 0.2430(4) 0.3274(9) 0.067(2) Uani d . 1 . .
C C26 0.6275(6) 0.1856(5) 0.2682(11) 0.079(3) Uani d . 1 . .
H H26 0.5828 0.1745 0.2849 0.095 Uiso calc R 1 . .
C C27 0.6682(6) 0.1454(5) 0.1832(11) 0.089(3) Uani d . 1 . .
H H27 0.6500 0.1074 0.1406 0.107 Uiso calc R 1 . .
C C28 0.7336(6) 0.1602(6) 0.1611(12) 0.091(3) Uani d . 1 . .
H H28 0.7600 0.1315 0.1066 0.109 Uiso calc R 1 . .
C C29 0.7608(6) 0.2159(6) 0.2169(12) 0.087(3) Uani d . 1 . .
H H29 0.8054 0.2262 0.1976 0.104 Uiso calc R 1 . .
C C30 0.7232(5) 0.2582(5) 0.3030(11) 0.080(3) Uani d . 1 . .
H H30 0.7425 0.2961 0.3437 0.096 Uiso calc R 1 . .
C C31 0.6042(5) 0.3120(4) 0.6763(10) 0.065(2) Uani d . 1 . .
C C32 0.6653(6) 0.3155(5) 0.7442(11) 0.085(3) Uani d . 1 . .
H H32 0.7049 0.3126 0.6923 0.102 Uiso calc R 1 . .
C C33 0.6669(6) 0.3238(5) 0.8957(12) 0.092(3) Uani d . 1 . .
H H33 0.7079 0.3241 0.9431 0.110 Uiso calc R 1 . .
C C34 0.6108(6) 0.3311(5) 0.9689(15) 0.082(3) Uani d . 1 . .
H H34 0.6122 0.3368 1.0673 0.099 Uiso calc R 1 . .
C C35 0.5531(6) 0.3302(5) 0.9021(12) 0.082(3) Uani d . 1 . .
H H35 0.5138 0.3361 0.9541 0.099 Uiso calc R 1 . .
C C36 0.5492(5) 0.3210(4) 0.7595(11) 0.078(3) Uani d . 1 . .
H H36 0.5071 0.3207 0.7166 0.094 Uiso calc R 1 . .
C C37 0.5264(5) 0.3719(5) 0.3527(11) 0.074(3) Uani d . 1 . .
C C38 0.4780(5) 0.3472(6) 0.2615(12) 0.083(3) Uani d . 1 . .
H H38 0.4764 0.3016 0.2405 0.100 Uiso calc R 1 . .
C C39 0.4309(6) 0.3916(7) 0.2003(13) 0.095(4) Uani d . 1 . .
H H39 0.3996 0.3756 0.1350 0.115 Uiso calc R 1 . .
C C40 0.4311(6) 0.4554(7) 0.2353(14) 0.094(4) Uani d . 1 . .
H H40 0.3994 0.4839 0.1946 0.112 Uiso calc R 1 . .
C C41 0.4770(6) 0.4817(6) 0.3310(14) 0.095(4) Uani d . 1 . .
H H41 0.4750 0.5265 0.3581 0.114 Uiso calc R 1 . .
C C42 0.5258(5) 0.4398(5) 0.3852(12) 0.088(3) Uani d . 1 . .
H H42 0.5589 0.4574 0.4444 0.106 Uiso calc R 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'
N N 0.0061 0.0033 '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'
Sb Sb -0.5866 1.5461 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Sb1 O1 . . 173.5(2) ?
O2 Sb1 C31 . . 82.8(3) ?
O1 Sb1 C31 . . 93.2(3) ?
O2 Sb1 C37 . . 92.9(3) ?
O1 Sb1 C37 . . 84.4(3) ?
C31 Sb1 C37 . . 118.1(4) ?
O2 Sb1 C25 . . 93.4(3) ?
O1 Sb1 C25 . . 93.1(3) ?
C31 Sb1 C25 . . 122.3(4) ?
C37 Sb1 C25 . . 119.6(4) ?
C10 Fe1 C11 . . 40.3(5) ?
C10 Fe1 C7 . . 152.8(5) ?
C11 Fe1 C7 . . 120.7(5) ?
C10 Fe1 C9 . . 40.4(5) ?
C11 Fe1 C9 . . 64.9(5) ?
C7 Fe1 C9 . . 165.1(5) ?
C10 Fe1 C12 . . 70.1(6) ?
C11 Fe1 C12 . . 41.0(5) ?
C7 Fe1 C12 . . 108.1(5) ?
C9 Fe1 C12 . . 66.2(5) ?
C10 Fe1 C4 . . 125.6(6) ?
C11 Fe1 C4 . . 165.0(6) ?
C7 Fe1 C4 . . 69.7(5) ?
C9 Fe1 C4 . . 108.1(5) ?
C12 Fe1 C4 . . 150.6(5) ?
C10 Fe1 C6 . . 117.8(5) ?
C11 Fe1 C6 . . 110.9(5) ?
C7 Fe1 C6 . . 41.6(4) ?
C9 Fe1 C6 . . 152.4(6) ?
C12 Fe1 C6 . . 130.1(5) ?
C4 Fe1 C6 . . 68.6(4) ?
C10 Fe1 C5 . . 107.1(5) ?
C11 Fe1 C5 . . 128.9(5) ?
C7 Fe1 C5 . . 68.2(5) ?
C9 Fe1 C5 . . 120.6(6) ?
C12 Fe1 C5 . . 166.7(5) ?
C4 Fe1 C5 . . 41.6(4) ?
C6 Fe1 C5 . . 38.8(4) ?
C10 Fe1 C8 . . 67.6(6) ?
C11 Fe1 C8 . . 64.8(5) ?
C7 Fe1 C8 . . 128.6(6) ?
C9 Fe1 C8 . . 38.6(5) ?
C12 Fe1 C8 . . 38.6(4) ?
C4 Fe1 C8 . . 118.9(4) ?
C6 Fe1 C8 . . 167.2(6) ?
C5 Fe1 C8 . . 153.4(5) ?
C10 Fe1 C3 . . 163.1(6) ?
C11 Fe1 C3 . . 154.8(6) ?
C7 Fe1 C3 . . 42.2(4) ?
C9 Fe1 C3 . . 126.9(5) ?
C12 Fe1 C3 . . 118.4(6) ?
C4 Fe1 C3 . . 40.0(4) ?
C6 Fe1 C3 . . 69.3(4) ?
C5 Fe1 C3 . . 68.0(4) ?
C8 Fe1 C3 . . 109.1(5) ?
C23 Fe2 C20 . . 67.3(5) ?
C23 Fe2 C19 . . 109.1(5) ?
C20 Fe2 C19 . . 156.0(6) ?
C23 Fe2 C22 . . 40.2(5) ?
C20 Fe2 C22 . . 67.9(5) ?
C19 Fe2 C22 . . 125.8(5) ?
C23 Fe2 C21 . . 66.7(5) ?
C20 Fe2 C21 . . 39.9(4) ?
C19 Fe2 C21 . . 162.6(5) ?
C22 Fe2 C21 . . 40.1(4) ?
C23 Fe2 C24 . . 39.3(4) ?
C20 Fe2 C24 . . 39.4(4) ?
C19 Fe2 C24 . . 122.8(5) ?
C22 Fe2 C24 . . 66.4(5) ?
C21 Fe2 C24 . . 65.5(5) ?
C23 Fe2 C18 . . 123.9(5) ?
C20 Fe2 C18 . . 161.4(6) ?
C19 Fe2 C18 . . 40.4(4) ?
C22 Fe2 C18 . . 110.0(5) ?
C21 Fe2 C18 . . 126.6(5) ?
C24 Fe2 C18 . . 158.3(6) ?
C23 Fe2 C15 . . 125.3(5) ?
C20 Fe2 C15 . . 120.2(5) ?
C19 Fe2 C15 . . 41.0(4) ?
C22 Fe2 C15 . . 162.3(5) ?
C21 Fe2 C15 . . 155.5(5) ?
C24 Fe2 C15 . . 108.8(5) ?
C18 Fe2 C15 . . 67.7(4) ?
C23 Fe2 C16 . . 161.1(5) ?
C20 Fe2 C16 . . 106.7(5) ?
C19 Fe2 C16 . . 68.7(5) ?
C22 Fe2 C16 . . 156.2(6) ?
C21 Fe2 C16 . . 121.0(5) ?
C24 Fe2 C16 . . 124.9(5) ?
C18 Fe2 C16 . . 67.4(5) ?
C15 Fe2 C16 . . 40.7(4) ?
C23 Fe2 C17 . . 157.2(5) ?
C20 Fe2 C17 . . 123.3(5) ?
C19 Fe2 C17 . . 69.7(5) ?
C22 Fe2 C17 . . 120.9(5) ?
C21 Fe2 C17 . . 107.3(5) ?
C24 Fe2 C17 . . 160.3(5) ?
C18 Fe2 C17 . . 40.6(4) ?
C15 Fe2 C17 . . 69.6(5) ?
C16 Fe2 C17 . . 41.2(4) ?
C2 N1 O1 . . 111.6(8) ?
C14 N2 O2 . . 110.3(7) ?
N1 O1 Sb1 . . 110.7(5) ?
N2 O2 Sb1 . . 111.3(5) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 116.1(11) ?
N1 C2 C1 . . 124.4(10) ?
C3 C2 C1 . . 119.4(10) ?
C4 C3 C7 . . 107.0(9) ?
C4 C3 C2 . . 125.3(10) ?
C7 C3 C2 . . 127.3(11) ?
C4 C3 Fe1 . . 68.4(6) ?
C7 C3 Fe1 . . 67.1(6) ?
C2 C3 Fe1 . . 123.8(7) ?
C3 C4 C5 . . 107.6(10) ?
C3 C4 Fe1 . . 71.5(6) ?
C5 C4 Fe1 . . 69.5(6) ?
C3 C4 H4 . . 126.2 ?
C5 C4 H4 . . 126.2 ?
Fe1 C4 H4 . . 124.4 ?
C6 C5 C4 . . 110.1(12) ?
C6 C5 Fe1 . . 70.6(7) ?
C4 C5 Fe1 . . 68.9(6) ?
C6 C5 H5 . . 125.0 ?
C4 C5 H5 . . 125.0 ?
Fe1 C5 H5 . . 127.1 ?
C5 C6 C7 . . 108.8(11) ?
C5 C6 Fe1 . . 70.6(7) ?
C7 C6 Fe1 . . 68.6(6) ?
C5 C6 H6 . . 125.6 ?
C7 C6 H6 . . 125.6 ?
Fe1 C6 H6 . . 126.8 ?
C6 C7 C3 . . 106.4(11) ?
C6 C7 Fe1 . . 69.8(7) ?
C3 C7 Fe1 . . 70.7(6) ?
C6 C7 H7 . . 126.8 ?
C3 C7 H7 . . 126.8 ?
Fe1 C7 H7 . . 124.3 ?
C9 C8 C12 . . 110.9(13) ?
C9 C8 Fe1 . . 70.1(7) ?
C12 C8 Fe1 . . 70.2(7) ?
C9 C8 H8 . . 124.5 ?
C12 C8 H8 . . 124.5 ?
Fe1 C8 H8 . . 126.8 ?
C8 C9 C10 . . 110.7(13) ?
C8 C9 Fe1 . . 71.3(8) ?
C10 C9 Fe1 . . 69.0(7) ?
C8 C9 H9 . . 124.7 ?
C10 C9 H9 . . 124.7 ?
Fe1 C9 H9 . . 126.7 ?
C11 C10 C9 . . 102.7(13) ?
C11 C10 Fe1 . . 70.3(8) ?
C9 C10 Fe1 . . 70.6(8) ?
C11 C10 H10 . . 128.7 ?
C9 C10 H10 . . 128.7 ?
Fe1 C10 H10 . . 122.3 ?
C10 C11 C12 . . 111.4(12) ?
C10 C11 Fe1 . . 69.4(7) ?
C12 C11 Fe1 . . 69.9(7) ?
C10 C11 H11 . . 124.3 ?
C12 C11 H11 . . 124.3 ?
Fe1 C11 H11 . . 128.2 ?
C8 C12 C11 . . 103.9(13) ?
C8 C12 Fe1 . . 71.2(7) ?
C11 C12 Fe1 . . 69.1(7) ?
C8 C12 H12 . . 128.1 ?
C11 C12 H12 . . 128.1 ?
Fe1 C12 H12 . . 123.4 ?
C14 C13 H13A . . 109.5 ?
C14 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C14 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N2 C14 C15 . . 117.4(10) ?
N2 C14 C13 . . 122.0(9) ?
C15 C14 C13 . . 120.5(9) ?
C19 C15 C16 . . 107.6(10) ?
C19 C15 C14 . . 125.7(12) ?
C16 C15 C14 . . 126.7(11) ?
C19 C15 Fe2 . . 68.7(6) ?
C16 C15 Fe2 . . 69.9(6) ?
C14 C15 Fe2 . . 125.4(7) ?
C15 C16 C17 . . 109.2(11) ?
C15 C16 Fe2 . . 69.3(6) ?
C17 C16 Fe2 . . 69.7(6) ?
C15 C16 H16 . . 125.4 ?
C17 C16 H16 . . 125.4 ?
Fe2 C16 H16 . . 127.2 ?
C18 C17 C16 . . 104.6(12) ?
C18 C17 Fe2 . . 69.0(7) ?
C16 C17 Fe2 . . 69.1(7) ?
C18 C17 H17 . . 127.7 ?
C16 C17 H17 . . 127.7 ?
Fe2 C17 H17 . . 125.7 ?
C19 C18 C17 . . 111.1(11) ?
C19 C18 Fe2 . . 69.1(7) ?
C17 C18 Fe2 . . 70.3(7) ?
C19 C18 H18 . . 124.4 ?
C17 C18 H18 . . 124.4 ?
Fe2 C18 H18 . . 127.8 ?
C18 C19 C15 . . 107.3(11) ?
C18 C19 Fe2 . . 70.6(7) ?
C15 C19 Fe2 . . 70.3(6) ?
C18 C19 H19 . . 126.3 ?
C15 C19 H19 . . 126.3 ?
Fe2 C19 H19 . . 124.4 ?
C24 C20 C21 . . 106.2(13) ?
C24 C20 Fe2 . . 70.7(7) ?
C21 C20 Fe2 . . 70.2(7) ?
C24 C20 H20 . . 126.9 ?
C21 C20 H20 . . 126.9 ?
Fe2 C20 H20 . . 123.9 ?
C20 C21 C22 . . 109.3(12) ?
C20 C21 Fe2 . . 69.9(7) ?
C22 C21 Fe2 . . 69.9(7) ?
C20 C21 H21 . . 125.3 ?
C22 C21 H21 . . 125.3 ?
Fe2 C21 H21 . . 126.4 ?
C21 C22 C23 . . 106.3(12) ?
C21 C22 Fe2 . . 70.0(7) ?
C23 C22 Fe2 . . 69.5(7) ?
C21 C22 H22 . . 126.8 ?
C23 C22 H22 . . 126.8 ?
Fe2 C22 H22 . . 125.2 ?
C24 C23 C22 . . 107.9(13) ?
C24 C23 Fe2 . . 71.0(7) ?
C22 C23 Fe2 . . 70.3(7) ?
C24 C23 H23 . . 126.1 ?
C22 C23 H23 . . 126.1 ?
Fe2 C23 H23 . . 124.2 ?
C23 C24 C20 . . 110.2(13) ?
C23 C24 Fe2 . . 69.7(7) ?
C20 C24 Fe2 . . 69.9(7) ?
C23 C24 H24 . . 124.9 ?
C20 C24 H24 . . 124.9 ?
Fe2 C24 H24 . . 127.1 ?
C30 C25 C26 . . 120.5(9) ?
C30 C25 Sb1 . . 120.1(7) ?
C26 C25 Sb1 . . 119.5(7) ?
C27 C26 C25 . . 117.6(10) ?
C27 C26 H26 . . 121.2 ?
C25 C26 H26 . . 121.2 ?
C28 C27 C26 . . 121.6(11) ?
C28 C27 H27 . . 119.2 ?
C26 C27 H27 . . 119.2 ?
C29 C28 C27 . . 120.7(11) ?
C29 C28 H28 . . 119.7 ?
C27 C28 H28 . . 119.7 ?
C28 C29 C30 . . 120.8(11) ?
C28 C29 H29 . . 119.6 ?
C30 C29 H29 . . 119.6 ?
C29 C30 C25 . . 118.8(10) ?
C29 C30 H30 . . 120.6 ?
C25 C30 H30 . . 120.6 ?
C36 C31 C32 . . 116.2(10) ?
C36 C31 Sb1 . . 121.0(7) ?
C32 C31 Sb1 . . 122.2(7) ?
C31 C32 C33 . . 119.1(10) ?
C31 C32 H32 . . 120.5 ?
C33 C32 H32 . . 120.5 ?
C34 C33 C32 . . 120.6(11) ?
C34 C33 H33 . . 119.7 ?
C32 C33 H33 . . 119.7 ?
C35 C34 C33 . . 119.6(13) ?
C35 C34 H34 . . 120.2 ?
C33 C34 H34 . . 120.2 ?
C34 C35 C36 . . 121.7(11) ?
C34 C35 H35 . . 119.2 ?
C36 C35 H35 . . 119.2 ?
C35 C36 C31 . . 122.7(11) ?
C35 C36 H36 . . 118.7 ?
C31 C36 H36 . . 118.7 ?
C38 C37 C42 . . 118.6(10) ?
C38 C37 Sb1 . . 121.3(8) ?
C42 C37 Sb1 . . 120.0(9) ?
C37 C38 C39 . . 119.5(11) ?
C37 C38 H38 . . 120.3 ?
C39 C38 H38 . . 120.3 ?
C40 C39 C38 . . 120.2(13) ?
C40 C39 H39 . . 119.9 ?
C38 C39 H39 . . 119.9 ?
C39 C40 C41 . . 122.0(12) ?
C39 C40 H40 . . 119.0 ?
C41 C40 H40 . . 119.0 ?
C42 C41 C40 . . 118.5(11) ?
C42 C41 H41 . . 120.8 ?
C40 C41 H41 . . 120.8 ?
C41 C42 C37 . . 121.0(11) ?
C41 C42 H42 . . 119.5 ?
C37 C42 H42 . . 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 O2 . 2.064(5) ?
Sb1 O1 . 2.067(5) ?
Sb1 C31 . 2.101(9) ?
Sb1 C37 . 2.107(10) ?
Sb1 C25 . 2.117(9) ?
Fe1 C10 . 2.006(13) ?
Fe1 C11 . 2.018(11) ?
Fe1 C7 . 2.021(11) ?
Fe1 C9 . 2.027(12) ?
Fe1 C12 . 2.028(11) ?
Fe1 C4 . 2.031(10) ?
Fe1 C6 . 2.038(11) ?
Fe1 C5 . 2.038(11) ?
Fe1 C8 . 2.042(11) ?
Fe1 C3 . 2.070(10) ?
Fe2 C23 . 2.010(12) ?
Fe2 C20 . 2.018(12) ?
Fe2 C19 . 2.019(11) ?
Fe2 C22 . 2.020(10) ?
Fe2 C21 . 2.022(11) ?
Fe2 C24 . 2.027(12) ?
Fe2 C18 . 2.038(11) ?
Fe2 C15 . 2.041(10) ?
Fe2 C16 . 2.049(11) ?
Fe2 C17 . 2.056(12) ?
N1 C2 . 1.255(11) ?
N1 O1 . 1.406(9) ?
N2 C14 . 1.312(11) ?
N2 O2 . 1.414(9) ?
C1 C2 . 1.525(15) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C3 . 1.477(14) ?
C3 C4 . 1.405(15) ?
C3 C7 . 1.474(13) ?
C4 C5 . 1.443(14) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.355(14) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.442(15) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.345(18) ?
C8 C12 . 1.346(15) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.391(16) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.387(17) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.417(17) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.507(14) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 C15 . 1.447(14) ?
C15 C19 . 1.421(13) ?
C15 C16 . 1.423(15) ?
C16 C17 . 1.445(15) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.422(15) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.400(15) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 C24 . 1.362(16) ?
C20 C21 . 1.379(15) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.384(14) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.385(16) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.358(14) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C30 . 1.390(12) ?
C25 C26 . 1.393(12) ?
C26 C27 . 1.390(13) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.352(14) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.341(14) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.388(13) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
C31 C36 . 1.356(12) ?
C31 C32 . 1.374(13) ?
C32 C33 . 1.429(14) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.319(14) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.309(14) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.351(13) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C37 C38 . 1.380(13) ?
C37 C42 . 1.389(14) ?
C38 C39 . 1.412(14) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.315(15) ?
C39 H39 . 0.9300 ?
C40 C41 . 1.383(15) ?
C40 H40 . 0.9300 ?
C41 C42 . 1.378(13) ?
C41 H41 . 0.9300 ?
C42 H42 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C11 H11 Cg1 3_456 0.93 2.78 3.677(4) 162.7
C21 H21 Cg2 2_664 0.93 3.03 3.751(3) 136.0
