#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/10/7011012.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_7011012
loop_
_publ_author_name
'George J. P. Britovsek'
'Vernon C. Gibson'
'Stefan K. Spitzmesser'
'Kilian P. Tellmann'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Cationic 2,6-bis(imino)pyridine iron and cobalt complexes: synthesis,
 structures, ethylene polymerisation and ethylene/polar monomer
 co-polymerisation studies
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1159
_journal_page_last               1171
_journal_paper_doi               10.1039/b106614p
_journal_year                    2002
_chemical_formula_sum            'C48 H54 F6 Fe N3 O2 Sb'
_chemical_formula_weight         996.54
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.439(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4639(12)
_cell_length_b                   17.1447(5)
_cell_length_c                   21.5722(12)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.68
_cell_measurement_theta_min      21.63
_cell_volume                     4609.6(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7141
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         3.29
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.720
_exptl_absorpt_correction_T_max  0.5676
_exptl_absorpt_correction_T_min  0.3561
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.873
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_obs          0.0483
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0709P)²+3.6099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1270
_refine_ls_wR_factor_obs         0.1157
_reflns_number_observed          5456
_reflns_number_total             6786
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b106614p.txt
_cod_data_source_block           VG0005
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+3.6099P] 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^)+(0.0709P)^2^+3.6099P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C48 H54 N3 O2 Fe Sb F6'
_cod_database_code               7011012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Fe Fe 0.24859(5) 0.74614(4) 0.58680(3) 0.0239(2) Uani 1 d . .
O1 O 0.2649(3) 0.8062(2) 0.51019(14) 0.0302(7) Uani 1 d . .
O2 O 0.2829(3) 0.8385(2) 0.63675(14) 0.0301(7) Uani 1 d . .
N1 N 0.2052(3) 0.6272(2) 0.5865(2) 0.0243(7) Uani 1 d . .
C2 C 0.2813(4) 0.5730(3) 0.5825(2) 0.0286(9) Uani 1 d . .
C3 C 0.2549(5) 0.4950(3) 0.5746(2) 0.0388(12) Uani 1 d . .
H3A H 0.3093(5) 0.4563(3) 0.5723(2) 0.047 Uiso 1 calc R .
C4 C 0.1476(5) 0.4748(3) 0.5700(3) 0.0430(12) Uani 1 d . .
H4A H 0.1278(5) 0.4220(3) 0.5631(3) 0.052 Uiso 1 calc R .
C5 C 0.0695(4) 0.5312(3) 0.5754(2) 0.0354(11) Uani 1 d . .
H5A H -0.0044(4) 0.5180(3) 0.5735(2) 0.042 Uiso 1 calc R .
C6 C 0.1019(4) 0.6075(3) 0.5837(2) 0.0273(9) Uani 1 d . .
C7 C 0.3922(4) 0.6042(3) 0.5913(2) 0.0307(10) Uani 1 d . .
N7 N 0.3982(3) 0.6784(2) 0.5966(2) 0.0278(8) Uani 1 d . .
C8 C 0.4828(5) 0.5474(3) 0.5971(3) 0.0476(14) Uani 1 d . .
H8A H 0.4844(5) 0.5139(3) 0.5603(3) 0.071 Uiso 1 d R .
H8B H 0.4727(5) 0.5152(3) 0.6341(3) 0.071 Uiso 1 d R .
H8C H 0.5508(5) 0.5759(3) 0.6006(3) 0.071 Uiso 1 d R .
C9 C 0.0277(4) 0.6749(3) 0.5940(2) 0.0295(10) Uani 1 d . .
N9 N 0.0733(3) 0.7413(2) 0.5977(2) 0.0274(8) Uani 1 d . .
C10 C -0.0894(4) 0.6581(3) 0.6011(3) 0.0453(13) Uani 1 d . .
H10A H -0.0997(4) 0.6227(3) 0.6362(3) 0.068 Uiso 1 d R .
H10B H -0.1171(4) 0.6338(3) 0.5632(3) 0.068 Uiso 1 d R .
H10C H -0.1279(4) 0.7070(3) 0.6087(3) 0.068 Uiso 1 d R .
C11 C 0.4972(4) 0.7156(3) 0.6142(2) 0.0304(10) Uani 1 d . .
C12 C 0.5250(4) 0.7180(3) 0.6773(2) 0.0373(11) Uani 1 d . .
C13 C 0.6174(5) 0.7594(3) 0.6944(3) 0.0467(13) Uani 1 d . .
H13A H 0.6375(5) 0.7628(3) 0.7369(3) 0.056 Uiso 1 calc R .
C14 C 0.6793(5) 0.7953(3) 0.6501(3) 0.0492(14) Uani 1 d . .
H14A H 0.7428(5) 0.8221(3) 0.6623(3) 0.059 Uiso 1 calc R .
C15 C 0.6506(4) 0.7928(3) 0.5889(3) 0.0414(12) Uani 1 d . .
H15A H 0.6939(4) 0.8188(3) 0.5593(3) 0.050 Uiso 1 calc R .
C16 C 0.5587(4) 0.7527(3) 0.5687(2) 0.0330(10) Uani 1 d . .
C17 C 0.4579(5) 0.6790(4) 0.7273(3) 0.0481(14) Uani 1 d . .
H17A H 0.3937(5) 0.6554(4) 0.7065(3) 0.058 Uiso 1 calc R .
C18 C 0.4175(7) 0.7366(5) 0.7755(4) 0.073(2) Uani 1 d . .
H18A H 0.3750(7) 0.7089(5) 0.8065(4) 0.110 Uiso 1 calc R .
H18B H 0.3728(7) 0.7762(5) 0.7551(4) 0.110 Uiso 1 calc R .
H18C H 0.4788(7) 0.7620(5) 0.7958(4) 0.110 Uiso 1 calc R .
C19 C 0.5202(8) 0.6128(5) 0.7590(4) 0.079(2) Uani 1 d . .
H19A H 0.5458(8) 0.5761(5) 0.7276(4) 0.118 Uiso 1 calc R .
H19B H 0.4729(8) 0.5855(5) 0.7880(4) 0.118 Uiso 1 calc R .
H19C H 0.5816(8) 0.6345(5) 0.7818(4) 0.118 Uiso 1 calc R .
C20 C 0.5289(4) 0.7486(3) 0.5003(2) 0.0361(11) Uani 1 d . .
H20A H 0.4494(4) 0.7417(3) 0.4973(2) 0.043 Uiso 1 calc R .
C21 C 0.5812(6) 0.6771(4) 0.4704(3) 0.0528(15) Uani 1 d . .
H21A H 0.5623(6) 0.6302(4) 0.4940(3) 0.079 Uiso 1 calc R .
H21B H 0.6593(6) 0.6836(4) 0.4706(3) 0.079 Uiso 1 calc R .
H21C H 0.5554(6) 0.6717(4) 0.4276(3) 0.079 Uiso 1 calc R .
C22 C 0.5579(5) 0.8210(4) 0.4640(3) 0.0497(14) Uani 1 d . .
H22A H 0.5365(5) 0.8143(4) 0.4206(3) 0.075 Uiso 1 calc R .
H22B H 0.6355(5) 0.8296(4) 0.4666(3) 0.075 Uiso 1 calc R .
H22C H 0.5204(5) 0.8661(4) 0.4815(3) 0.075 Uiso 1 calc R .
C23 C 0.0113(4) 0.8114(3) 0.6066(2) 0.0280(9) Uani 1 d . .
C24 C -0.0338(4) 0.8480(3) 0.5547(2) 0.0327(10) Uani 1 d . .
C25 C -0.0921(4) 0.9155(3) 0.5647(3) 0.0435(12) Uani 1 d . .
H25A H -0.1243(4) 0.9413(3) 0.5302(3) 0.052 Uiso 1 calc R .
C26 C -0.1047(5) 0.9465(3) 0.6233(3) 0.0452(13) Uani 1 d . .
H26A H -0.1463(5) 0.9924(3) 0.6291(3) 0.054 Uiso 1 calc R .
C27 C -0.0568(4) 0.9105(3) 0.6732(3) 0.0381(11) Uani 1 d . .
H27A H -0.0642(4) 0.9328(3) 0.7132(3) 0.046 Uiso 1 calc R .
C28 C 0.0023(4) 0.8424(3) 0.6666(2) 0.0319(10) Uani 1 d . .
C29 C -0.0173(4) 0.8161(3) 0.4891(2) 0.0391(11) Uani 1 d . .
H29A H 0.0417(4) 0.7766(3) 0.4909(2) 0.047 Uiso 1 calc R .
C30 C 0.0166(5) 0.8807(4) 0.4448(3) 0.056(2) Uani 1 d . .
H30A H 0.0265(5) 0.8588(4) 0.4032(3) 0.084 Uiso 1 calc R .
H30B H 0.0842(5) 0.9037(4) 0.4594(3) 0.084 Uiso 1 calc R .
H30C H -0.0391(5) 0.9210(4) 0.4432(3) 0.084 Uiso 1 calc R .
C31 C -0.1181(6) 0.7757(5) 0.4628(3) 0.063(2) Uani 1 d . .
H31A H -0.1404(6) 0.7341(5) 0.4910(3) 0.095 Uiso 1 calc R .
H31B H -0.1019(6) 0.7533(5) 0.4221(3) 0.095 Uiso 1 calc R .
H31C H -0.1761(6) 0.8139(5) 0.4585(3) 0.095 Uiso 1 calc R .
C32 C 0.0522(4) 0.8032(3) 0.7228(2) 0.0368(11) Uani 1 d . .
H32A H 0.1077(4) 0.7657(3) 0.7078(2) 0.044 Uiso 1 calc R .
C33 C 0.1073(6) 0.8604(4) 0.7666(3) 0.056(2) Uani 1 d . .
H33A H 0.1380(6) 0.8320(4) 0.8019(3) 0.085 Uiso 1 calc R .
H33B H 0.0548(6) 0.8985(4) 0.7815(3) 0.085 Uiso 1 calc R .
H33C H 0.1647(6) 0.8877(4) 0.7445(3) 0.085 Uiso 1 calc R .
C34 C -0.0333(6) 0.7564(4) 0.7574(3) 0.055(2) Uani 1 d . .
H34A H -0.0006(6) 0.7312(4) 0.7937(3) 0.082 Uiso 1 calc R .
H34B H -0.0634(6) 0.7165(4) 0.7298(3) 0.082 Uiso 1 calc R .
H34C H -0.0905(6) 0.7915(4) 0.7709(3) 0.082 Uiso 1 calc R .
C35 C 0.2925(4) 0.8768(3) 0.5040(2) 0.0282(9) Uani 1 d . .
C36 C 0.3065(4) 0.9282(3) 0.5544(2) 0.0346(10) Uani 1 d . .
H36A H 0.3208(4) 0.9814(3) 0.5454(2) 0.042 Uiso 1 calc R .
C37 C 0.3007(4) 0.9065(3) 0.6168(2) 0.0305(10) Uani 1 d . .
C38 C 0.2820(3) 0.8552(2) 0.39082(14) 0.0385(11) Uani 1 d G .
H38A H 0.2476(3) 0.8070(2) 0.39939(14) 0.046 Uiso 1 calc R .
C39 C 0.3010(3) 0.8772(2) 0.32986(12) 0.0489(14) Uani 1 d G .
H39A H 0.2797(4) 0.8439(3) 0.29676(15) 0.059 Uiso 1 calc R .
C40 C 0.3513(3) 0.9477(2) 0.31732(11) 0.052(2) Uani 1 d G .
H40A H 0.3643(5) 0.9627(3) 0.27565(12) 0.063 Uiso 1 calc R .
C41 C 0.3825(3) 0.9964(2) 0.3657(2) 0.0500(14) Uani 1 d G .
H41A H 0.4168(4) 1.0446(2) 0.3572(2) 0.060 Uiso 1 calc R .
C42 C 0.3634(3) 0.9745(2) 0.42671(13) 0.0391(11) Uani 1 d G .
H42A H 0.3847(4) 1.0077(2) 0.4598(2) 0.047 Uiso 1 calc R .
C43 C 0.3132(3) 0.9039(2) 0.43925(10) 0.0314(10) Uani 1 d G .
C44 C 0.2910(3) 1.0450(2) 0.65596(15) 0.0502(14) Uani 1 d G .
H44A H 0.2526(3) 1.0595(2) 0.61954(15) 0.060 Uiso 1 calc R .
C45 C 0.3154(4) 1.10066(15) 0.7007(2) 0.065(2) Uani 1 d G .
H45A H 0.2938(6) 1.1533(2) 0.6949(3) 0.078 Uiso 1 calc R .
C46 C 0.3716(4) 1.0794(2) 0.7540(2) 0.062(2) Uani 1 d G .
H46A H 0.3883(5) 1.1174(3) 0.7846(2) 0.074 Uiso 1 calc R .
C47 C 0.4033(3) 1.0023(2) 0.76252(13) 0.056(2) Uani 1 d G .
H47A H 0.4416(5) 0.9878(3) 0.7989(2) 0.067 Uiso 1 calc R .
C48 C 0.3788(3) 0.9466(2) 0.7178(2) 0.0445(13) Uani 1 d G .
H48A H 0.4005(5) 0.8940(2) 0.7236(2) 0.053 Uiso 1 calc R .
C49 C 0.3226(3) 0.9679(2) 0.66450(13) 0.0325(10) Uani 1 d G .
Sb Sb 0.22922(3) 0.58805(2) 0.38541(2) 0.04160(14) Uani 1 d . .
F1 F 0.2110(4) 0.6808(2) 0.3431(2) 0.0790(13) Uani 1 d . .
F2 F 0.3208(5) 0.6336(3) 0.4425(2) 0.101(2) Uani 1 d . .
F3 F 0.3429(4) 0.5625(3) 0.3346(2) 0.0886(15) Uani 1 d . .
F4 F 0.1341(4) 0.5379(3) 0.3321(2) 0.0875(15) Uani 1 d . .
F5 F 0.1142(4) 0.6105(3) 0.4369(2) 0.092(2) Uani 1 d . .
F6 F 0.2447(5) 0.4939(3) 0.4280(2) 0.089(2) Uani 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 0.0181 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'
F F 0.0727 0.0534 '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'
Sb Sb -0.0562 5.8946 '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
O1 Fe O2 90.91(13) . . ?
O1 Fe N1 122.26(13) . . ?
O2 Fe N1 146.81(14) . . ?
O1 Fe N9 102.65(14) . . ?
O2 Fe N9 100.64(14) . . ?
N1 Fe N9 73.08(14) . . ?
O1 Fe N7 105.35(14) . . ?
O2 Fe N7 101.04(14) . . ?
N1 Fe N7 73.03(14) . . ?
N9 Fe N7 144.02(14) . . ?
C35 O1 Fe 128.4(3) . . ?
C37 O2 Fe 126.6(3) . . ?
C2 N1 C6 120.5(4) . . ?
C2 N1 Fe 119.5(3) . . ?
C6 N1 Fe 119.6(3) . . ?
N1 C2 C3 120.9(5) . . ?
N1 C2 C7 113.6(4) . . ?
C3 C2 C7 125.4(4) . . ?
C4 C3 C2 118.5(5) . . ?
C5 C4 C3 120.2(4) . . ?
C4 C5 C6 118.0(5) . . ?
N1 C6 C5 121.9(4) . . ?
N1 C6 C9 113.2(4) . . ?
C5 C6 C9 124.8(4) . . ?
N7 C7 C2 114.9(4) . . ?
N7 C7 C8 126.7(5) . . ?
C2 C7 C8 118.3(4) . . ?
C7 N7 C11 120.9(4) . . ?
C7 N7 Fe 117.8(3) . . ?
C11 N7 Fe 121.0(3) . . ?
N9 C9 C10 126.8(5) . . ?
N9 C9 C6 115.0(4) . . ?
C10 C9 C6 118.1(4) . . ?
C9 N9 C23 120.9(4) . . ?
C9 N9 Fe 118.0(3) . . ?
C23 N9 Fe 121.0(3) . . ?
C12 C11 C16 122.2(5) . . ?
C12 C11 N7 118.3(4) . . ?
C16 C11 N7 119.3(4) . . ?
C13 C12 C11 117.9(5) . . ?
C13 C12 C17 119.4(5) . . ?
C11 C12 C17 122.7(5) . . ?
C14 C13 C12 120.5(5) . . ?
C15 C14 C13 120.8(5) . . ?
C14 C15 C16 121.5(5) . . ?
C15 C16 C11 117.0(5) . . ?
C15 C16 C20 121.1(5) . . ?
C11 C16 C20 121.9(4) . . ?
C18 C17 C12 112.6(5) . . ?
C18 C17 C19 110.2(6) . . ?
C12 C17 C19 111.2(6) . . ?
C22 C20 C16 113.9(5) . . ?
C22 C20 C21 109.6(5) . . ?
C16 C20 C21 110.1(5) . . ?
C24 C23 C28 122.3(4) . . ?
C24 C23 N9 118.6(4) . . ?
C28 C23 N9 119.1(4) . . ?
C25 C24 C23 117.4(5) . . ?
C25 C24 C29 121.0(5) . . ?
C23 C24 C29 121.6(4) . . ?
C26 C25 C24 121.8(5) . . ?
C27 C26 C25 119.5(5) . . ?
C26 C27 C28 121.7(5) . . ?
C27 C28 C23 117.3(5) . . ?
C27 C28 C32 120.3(5) . . ?
C23 C28 C32 122.3(4) . . ?
C30 C29 C24 111.1(5) . . ?
C30 C29 C31 109.0(5) . . ?
C24 C29 C31 112.8(4) . . ?
C28 C32 C33 113.0(5) . . ?
C28 C32 C34 109.8(5) . . ?
C33 C32 C34 110.4(5) . . ?
O1 C35 C36 123.3(4) . . ?
O1 C35 C43 116.4(4) . . ?
C36 C35 C43 120.3(4) . . ?
C37 C36 C35 124.7(4) . . ?
O2 C37 C36 125.7(4) . . ?
O2 C37 C49 116.6(4) . . ?
C36 C37 C49 117.6(4) . . ?
C39 C38 C43 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 C35 122.2(3) . . ?
C38 C43 C35 117.8(3) . . ?
C45 C44 C49 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C49 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 C37 118.1(3) . . ?
C44 C49 C37 121.8(3) . . ?
F2 Sb F1 92.2(2) . . ?
F2 Sb F3 91.3(3) . . ?
F1 Sb F3 90.2(2) . . ?
F2 Sb F4 176.2(2) . . ?
F1 Sb F4 91.0(2) . . ?
F3 Sb F4 90.7(2) . . ?
F2 Sb F5 89.4(3) . . ?
F1 Sb F5 91.4(2) . . ?
F3 Sb F5 178.3(2) . . ?
F4 Sb F5 88.5(2) . . ?
F2 Sb F6 88.6(2) . . ?
F1 Sb F6 178.8(2) . . ?
F3 Sb F6 90.6(2) . . ?
F4 Sb F6 88.1(2) . . ?
F5 Sb F6 87.9(3) . . ?
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
Fe O1 1.959(3) . ?
Fe O2 1.960(3) . ?
Fe N1 2.109(4) . ?
Fe N9 2.201(4) . ?
Fe N7 2.205(4) . ?
O1 C35 1.266(6) . ?
O2 C37 1.264(6) . ?
N1 C2 1.332(6) . ?
N1 C6 1.332(6) . ?
C2 C3 1.388(7) . ?
C2 C7 1.493(7) . ?
C3 C4 1.384(8) . ?
C4 C5 1.377(8) . ?
C5 C6 1.380(7) . ?
C6 C9 1.498(7) . ?
C7 N7 1.279(6) . ?
C7 C8 1.496(7) . ?
N7 C11 1.438(6) . ?
C9 N9 1.275(6) . ?
C9 C10 1.496(7) . ?
N9 C23 1.442(6) . ?
C11 C12 1.403(7) . ?
C11 C16 1.403(7) . ?
C12 C13 1.400(8) . ?
C12 C17 1.525(8) . ?
C13 C14 1.377(9) . ?
C14 C15 1.367(9) . ?
C15 C16 1.403(7) . ?
C16 C20 1.520(7) . ?
C17 C18 1.522(10) . ?
C17 C19 1.533(9) . ?
C20 C22 1.513(8) . ?
C20 C21 1.532(7) . ?
C23 C24 1.398(7) . ?
C23 C28 1.403(7) . ?
C24 C25 1.385(7) . ?
C24 C29 1.533(7) . ?
C25 C26 1.383(9) . ?
C26 C27 1.372(8) . ?
C27 C28 1.389(7) . ?
C28 C32 1.517(7) . ?
C29 C30 1.525(8) . ?
C29 C31 1.539(8) . ?
C32 C33 1.522(8) . ?
C32 C34 1.533(8) . ?
C35 C36 1.410(7) . ?
C35 C43 1.496(5) . ?
C36 C37 1.399(7) . ?
C37 C49 1.496(5) . ?
C38 C39 1.39 . ?
C38 C43 1.39 . ?
C39 C40 1.39 . ?
C40 C41 1.39 . ?
C41 C42 1.39 . ?
C42 C43 1.39 . ?
C44 C45 1.39 . ?
C44 C49 1.39 . ?
C45 C46 1.39 . ?
C46 C47 1.39 . ?
C47 C48 1.39 . ?
C48 C49 1.39 . ?
Sb F2 1.846(4) . ?
Sb F1 1.846(4) . ?
Sb F3 1.851(4) . ?
Sb F4 1.857(4) . ?
Sb F5 1.860(4) . ?
Sb F6 1.867(4) . ?
