#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:55:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179943 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/38/7023809.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_7023809
loop_
_publ_author_name
'Tafili-Kryeziu, Myrvete'
'Weil, Matthias'
'Muranaka, Takahiro'
'Bousseksou, Azzedine'
'Hasegawa, Miki'
'Jun, Akimitsu'
'Linert, Wolfgang'
_publ_section_title
;
 Effect of the counter-anion on the spin-transition properties of a family
 of Fe(ii) tetrazole complexes, [Fe(i4tz)6]X2 (X = ClO4(-), PF6(-),
 SbF6(-), BF4(-)).
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15796
_journal_page_last               15804
_journal_paper_doi               10.1039/c3dt52339j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C30 H60 Fe N24, 2(F6 Sb)'
_chemical_formula_sum            'C30 H60 F12 Fe N24 Sb2'
_chemical_formula_weight         1284.37
_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                99.847(3)
_cell_angle_beta                 95.557(3)
_cell_angle_gamma                118.190(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1142(7)
_cell_length_b                   11.1854(6)
_cell_length_c                   13.5209(9)
_cell_measurement_reflns_used    8479
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.704
_cell_measurement_theta_min      2.311
_cell_volume                     1428.81(16)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'MERCURY (Macrae et al. 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_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  0.0636
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30661
_diffrn_reflns_theta_full        26.59
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_correction_T_min  0.5684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5900
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0662
_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)+(0.1091P)²+3.2801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.2297
_reflns_number_gt                2860
_reflns_number_total             5900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52339j.txt
_cod_data_source_block           rt_restrained
_cod_original_cell_volume        1428.81(15)
_cod_database_code               7023809
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
Sb1 Sb 0.64803(6) 0.33554(6) 0.47147(5) 0.0823(3) Uani 1 1 d . . .
Fe1 Fe 1.0000 1.0000 0.5000 0.0554(4) Uani 1 2 d S . .
N1 N 1.0442(6) 0.8502(6) 0.4056(5) 0.0640(16) Uani 1 1 d . . .
N5 N 0.7899(6) 0.8960(7) 0.4082(5) 0.0683(17) Uani 1 1 d . . .
N9 N 1.0727(6) 1.1382(6) 0.3953(5) 0.0646(17) Uani 1 1 d . . .
N2 N 1.1375(8) 0.8860(7) 0.3456(7) 0.087(2) Uani 1 1 d . . .
N12 N 1.1864(8) 1.2685(6) 0.3016(6) 0.0752(19) Uani 1 1 d . B .
N11 N 1.0602(9) 1.2518(9) 0.2853(7) 0.101(3) Uani 1 1 d . . .
N7 N 0.6120(8) 0.7430(8) 0.2884(8) 0.103(3) Uani 1 1 d . . .
N3 N 1.1264(9) 0.7745(9) 0.2893(7) 0.096(2) Uani 1 1 d . . .
N6 N 0.7297(8) 0.7688(7) 0.3389(8) 0.104(3) Uani 1 1 d . . .
C6 C 0.7059(7) 0.9438(8) 0.3925(6) 0.065(2) Uani 1 1 d . . .
H6 H 0.7204 1.0299 0.4280 0.078 Uiso 1 1 calc R . .
N10 N 0.9921(8) 1.1745(9) 0.3431(7) 0.096(3) Uani 1 1 d . . .
C1 C 0.9799(8) 0.7157(8) 0.3877(7) 0.068(2) Uani 1 1 d . . .
H1 H 0.9111 0.6622 0.4206 0.081 Uiso 1 1 calc R . .
N4 N 1.0269(7) 0.6669(6) 0.3162(6) 0.0684(18) Uani 1 1 d . C .
F2 F 0.7004(8) 0.3777(8) 0.6110(6) 0.140(3) Uani 1 1 d . . .
F1 F 0.7257(17) 0.5157(8) 0.4733(10) 0.298(9) Uani 1 1 d . . .
F3 F 0.5906(14) 0.2932(11) 0.3337(6) 0.230(5) Uani 1 1 d . . .
N8 N 0.5983(6) 0.8545(7) 0.3201(5) 0.0675(17) Uani 1 1 d . A .
C11 C 1.1928(9) 1.1992(8) 0.3696(8) 0.077(2) Uani 1 1 d . . .
H11 H 1.2710 1.1947 0.3950 0.092 Uiso 1 1 calc R . .
F4 F 0.4890(10) 0.320(2) 0.4934(12) 0.327(10) Uani 1 1 d . . .
F6 F 0.7956(16) 0.333(2) 0.4469(11) 0.341(11) Uani 1 1 d . . .
F5 F 0.572(2) 0.1541(10) 0.4764(9) 0.313(10) Uani 1 1 d . . .
C7 C 0.4777(9) 0.8630(10) 0.2750(7) 0.085(3) Uani 1 1 d DU . .
H7A H 0.4449 0.9017 0.3288 0.102 Uiso 0.613(19) 1 calc PR A 1
H7B H 0.4024 0.7701 0.2395 0.102 Uiso 0.613(19) 1 calc PR A 1
H7C H 0.4780 0.9439 0.3152 0.102 Uiso 0.387(19) 1 calc PR A 2
H7D H 0.3922 0.7800 0.2762 0.102 Uiso 0.387(19) 1 calc PR A 2
C8A C 0.5202(13) 0.9568(14) 0.1991(9) 0.083(5) Uiso 0.613(19) 1 d PDU A 1
H8A H 0.5976 1.0493 0.2363 0.100 Uiso 0.613(19) 1 calc PR A 1
C9A C 0.572(2) 0.895(3) 0.1137(15) 0.134(8) Uiso 0.613(19) 1 d PDU A 1
H9A H 0.5119 0.7953 0.0923 0.201 Uiso 0.613(19) 1 calc PR A 1
H9B H 0.6653 0.9163 0.1392 0.201 Uiso 0.613(19) 1 calc PR A 1
H9C H 0.5708 0.9349 0.0563 0.201 Uiso 0.613(19) 1 calc PR A 1
C10A C 0.3961(17) 0.974(2) 0.1594(16) 0.106(6) Uiso 0.613(19) 1 d PDU A 1
H10A H 0.4275 1.0714 0.1646 0.159 Uiso 0.613(19) 1 calc PR A 1
H10B H 0.3264 0.9389 0.1999 0.159 Uiso 0.613(19) 1 calc PR A 1
H10C H 0.3570 0.9226 0.0890 0.159 Uiso 0.613(19) 1 calc PR A 1
C8B C 0.483(2) 0.875(3) 0.1636(9) 0.111(10) Uiso 0.387(19) 1 d PDU A 2
H8B H 0.4743 0.7903 0.1211 0.134 Uiso 0.387(19) 1 calc PR A 2
C9B C 0.624(3) 1.003(3) 0.165(3) 0.151(15) Uiso 0.387(19) 1 d PDU A 2
H9D H 0.6327 1.0856 0.2072 0.226 Uiso 0.387(19) 1 calc PR A 2
H9E H 0.6302 1.0138 0.0961 0.226 Uiso 0.387(19) 1 calc PR A 2
H9F H 0.6987 0.9888 0.1916 0.226 Uiso 0.387(19) 1 calc PR A 2
C10B C 0.356(3) 0.890(5) 0.129(3) 0.149(15) Uiso 0.387(19) 1 d PDU A 2
H10D H 0.3679 0.9764 0.1684 0.224 Uiso 0.387(19) 1 calc PR A 2
H10E H 0.2732 0.8130 0.1397 0.224 Uiso 0.387(19) 1 calc PR A 2
H10F H 0.3460 0.8892 0.0576 0.224 Uiso 0.387(19) 1 calc PR A 2
C12 C 1.2940(11) 1.3509(10) 0.2499(7) 0.101(3) Uani 1 1 d DU . .
H12A H 1.3826 1.4010 0.2983 0.121 Uiso 0.44(2) 1 calc PR B 1
H12B H 1.2740 1.4201 0.2301 0.121 Uiso 0.44(2) 1 calc PR B 1
H12C H 1.3781 1.3488 0.2732 0.121 Uiso 0.56(2) 1 calc PR B 2
H12D H 1.3151 1.4475 0.2692 0.121 Uiso 0.56(2) 1 calc PR B 2
C13A C 1.3091(19) 1.267(2) 0.1540(14) 0.110(9) Uiso 0.44(2) 1 d PDU B 1
H13A H 1.3322 1.1991 0.1748 0.132 Uiso 0.44(2) 1 calc PR B 1
C14A C 1.171(3) 1.185(4) 0.075(2) 0.144(13) Uiso 0.44(2) 1 d PDU B 1
H14A H 1.0941 1.1552 0.1094 0.215 Uiso 0.44(2) 1 calc PR B 1
H14B H 1.1665 1.1045 0.0320 0.215 Uiso 0.44(2) 1 calc PR B 1
H14C H 1.1652 1.2442 0.0327 0.215 Uiso 0.44(2) 1 calc PR B 1
C15A C 1.435(3) 1.373(3) 0.117(3) 0.141(12) Uiso 0.44(2) 1 d PDU B 1
H15A H 1.4363 1.4606 0.1283 0.211 Uiso 0.44(2) 1 calc PR B 1
H15B H 1.4261 1.3380 0.0453 0.211 Uiso 0.44(2) 1 calc PR B 1
H15C H 1.5192 1.3854 0.1547 0.211 Uiso 0.44(2) 1 calc PR B 1
C13B C 1.2527(19) 1.2991(15) 0.1322(7) 0.102(7) Uiso 0.56(2) 1 d PDU B 2
H13B H 1.1701 1.3051 0.1079 0.123 Uiso 0.56(2) 1 calc PR B 2
C14B C 1.216(4) 1.1447(19) 0.106(3) 0.181(13) Uiso 0.56(2) 1 d PDU B 2
H14D H 1.2878 1.1357 0.1436 0.272 Uiso 0.56(2) 1 calc PR B 2
H14E H 1.2085 1.1137 0.0339 0.272 Uiso 0.56(2) 1 calc PR B 2
H14F H 1.1287 1.0885 0.1244 0.272 Uiso 0.56(2) 1 calc PR B 2
C15B C 1.373(2) 1.390(2) 0.0839(19) 0.124(8) Uiso 0.56(2) 1 d PDU B 2
H15D H 1.3802 1.4803 0.0901 0.186 Uiso 0.56(2) 1 calc PR B 2
H15E H 1.3558 1.3456 0.0127 0.186 Uiso 0.56(2) 1 calc PR B 2
H15F H 1.4591 1.4021 0.1187 0.186 Uiso 0.56(2) 1 calc PR B 2
C2 C 0.9817(9) 0.5211(9) 0.2644(7) 0.083(3) Uani 1 1 d DU . .
H2A H 0.9156 0.4587 0.2991 0.100 Uiso 0.50(2) 1 calc PR C 1
H2B H 1.0618 0.5074 0.2697 0.100 Uiso 0.50(2) 1 calc PR C 1
H2C H 0.9665 0.4659 0.3148 0.100 Uiso 0.50(2) 1 calc PR C 2
H2D H 1.0546 0.5184 0.2317 0.100 Uiso 0.50(2) 1 calc PR C 2
C3A C 0.9135(18) 0.482(2) 0.1505(8) 0.100(7) Uiso 0.50(2) 1 d PDU C 1
H3A H 0.9792 0.5546 0.1206 0.120 Uiso 0.50(2) 1 calc PR C 1
C4A C 0.784(2) 0.500(3) 0.146(3) 0.149(11) Uiso 0.50(2) 1 d PDU C 1
H4A H 0.7265 0.4561 0.0788 0.224 Uiso 0.50(2) 1 calc PR C 1
H4B H 0.8128 0.5979 0.1627 0.224 Uiso 0.50(2) 1 calc PR C 1
H4C H 0.7319 0.4572 0.1953 0.224 Uiso 0.50(2) 1 calc PR C 1
C5A C 0.895(4) 0.343(3) 0.091(3) 0.174(14) Uiso 0.50(2) 1 d PDU C 1
H5A H 0.9709 0.3604 0.0563 0.261 Uiso 0.50(2) 1 calc PR C 1
H5B H 0.8086 0.2925 0.0423 0.261 Uiso 0.50(2) 1 calc PR C 1
H5C H 0.8952 0.2874 0.1386 0.261 Uiso 0.50(2) 1 calc PR C 1
C3B C 0.8464(15) 0.4568(18) 0.1833(14) 0.101(7) Uiso 0.50(2) 1 d PDU C 2
H3B H 0.7731 0.4605 0.2163 0.122 Uiso 0.50(2) 1 calc PR C 2
C4B C 0.870(4) 0.538(4) 0.099(2) 0.192(15) Uiso 0.50(2) 1 d PDU C 2
H4D H 0.9389 0.5315 0.0649 0.288 Uiso 0.50(2) 1 calc PR C 2
H4E H 0.9019 0.6350 0.1302 0.288 Uiso 0.50(2) 1 calc PR C 2
H4F H 0.7841 0.4996 0.0509 0.288 Uiso 0.50(2) 1 calc PR C 2
C5B C 0.804(3) 0.303(2) 0.139(3) 0.147(11) Uiso 0.50(2) 1 d PDU C 2
H5D H 0.8863 0.2952 0.1369 0.221 Uiso 0.50(2) 1 calc PR C 2
H5E H 0.7489 0.2708 0.0710 0.221 Uiso 0.50(2) 1 calc PR C 2
H5F H 0.7505 0.2466 0.1819 0.221 Uiso 0.50(2) 1 calc PR C 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
F6 Sb1 F4 174.4(9) . .
F6 Sb1 F1 91.2(9) . .
F4 Sb1 F1 94.3(8) . .
F6 Sb1 F5 89.0(9) . .
F4 Sb1 F5 85.6(8) . .
F1 Sb1 F5 177.2(6) . .
F6 Sb1 F3 86.6(7) . .
F4 Sb1 F3 92.2(6) . .
F1 Sb1 F3 89.1(6) . .
F5 Sb1 F3 93.7(5) . .
F6 Sb1 F2 95.2(6) . .
F4 Sb1 F2 85.9(5) . .
F1 Sb1 F2 91.0(5) . .
F5 Sb1 F2 86.1(5) . .
F3 Sb1 F2 178.1(5) . .
N5 Fe1 N5 180.0(2) 2_776 .
N5 Fe1 N9 89.5(2) 2_776 2_776
N5 Fe1 N9 90.5(2) . 2_776
N5 Fe1 N9 90.5(2) 2_776 .
N5 Fe1 N9 89.5(2) . .
N9 Fe1 N9 180.0(3) 2_776 .
N5 Fe1 N1 89.6(2) 2_776 .
N5 Fe1 N1 90.4(2) . .
N9 Fe1 N1 89.9(2) 2_776 .
N9 Fe1 N1 90.1(2) . .
N5 Fe1 N1 90.4(2) 2_776 2_776
N5 Fe1 N1 89.6(2) . 2_776
N9 Fe1 N1 90.1(2) 2_776 2_776
N9 Fe1 N1 89.9(2) . 2_776
N1 Fe1 N1 180.000(2) . 2_776
C1 N1 N2 106.9(7) . .
C1 N1 Fe1 129.1(5) . .
N2 N1 Fe1 123.6(5) . .
C6 N5 N6 105.0(7) . .
C6 N5 Fe1 130.0(6) . .
N6 N5 Fe1 124.0(5) . .
C11 N9 N10 105.8(7) . .
C11 N9 Fe1 130.7(6) . .
N10 N9 Fe1 123.5(5) . .
N3 N2 N1 109.3(6) . .
N11 N12 C11 108.2(7) . .
N11 N12 C12 122.8(8) . .
C11 N12 C12 129.0(8) . .
N10 N11 N12 106.9(7) . .
N6 N7 N8 107.2(7) . .
N2 N3 N4 106.3(7) . .
N7 N6 N5 109.2(7) . .
N5 C6 N8 110.6(7) . .
N5 C6 H6 124.7 . .
N8 C6 H6 124.7 . .
N11 N10 N9 110.0(7) . .
N1 C1 N4 108.9(7) . .
N1 C1 H1 125.6 . .
N4 C1 H1 125.6 . .
C1 N4 N3 108.4(6) . .
C1 N4 C2 130.0(7) . .
N3 N4 C2 121.5(7) . .
C6 N8 N7 107.9(7) . .
C6 N8 C7 130.4(7) . .
N7 N8 C7 121.7(7) . .
N9 C11 N12 109.1(8) . .
N9 C11 H11 125.5 . .
N12 C11 H11 125.5 . .
N8 C7 C8A 109.5(7) . .
N8 C7 C8B 110.2(11) . .
C8A C7 C8B 31.2(10) . .
N8 C7 H7A 109.8 . .
C8A C7 H7A 109.8 . .
C8B C7 H7A 132.5 . .
N8 C7 H7B 109.8 . .
C8A C7 H7B 109.8 . .
C8B C7 H7B 80.9 . .
H7A C7 H7B 108.2 . .
N8 C7 H7C 109.6 . .
C8A C7 H7C 81.3 . .
C8B C7 H7C 109.6 . .
H7A C7 H7C 31.1 . .
H7B C7 H7C 132.0 . .
N8 C7 H7D 109.6 . .
C8A C7 H7D 133.3 . .
C8B C7 H7D 109.6 . .
H7A C7 H7D 79.4 . .
H7B C7 H7D 31.4 . .
H7C C7 H7D 108.1 . .
C10A C8A C7 108.7(11) . .
C10A C8A C9A 113.9(14) . .
C7 C8A C9A 109.6(12) . .
C10A C8A H8A 108.2 . .
C7 C8A H8A 108.2 . .
C9A C8A H8A 108.2 . .
C10B C8B C7 104(2) . .
C10B C8B C9B 114(3) . .
C7 C8B C9B 107.7(19) . .
C10B C8B H8B 110.1 . .
C7 C8B H8B 110.1 . .
C9B C8B H8B 110.1 . .
C8B C9B H9D 109.5 . .
C8B C9B H9E 109.5 . .
H9D C9B H9E 109.5 . .
C8B C9B H9F 109.5 . .
H9D C9B H9F 109.5 . .
H9E C9B H9F 109.5 . .
C8B C10B H10D 109.5 . .
C8B C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
C8B C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
N12 C12 C13A 115.2(11) . .
N12 C12 C13B 113.5(9) . .
C13A C12 C13B 34.3(10) . .
N12 C12 H12A 108.5 . .
C13A C12 H12A 108.5 . .
C13B C12 H12A 133.5 . .
N12 C12 H12B 108.5 . .
C13A C12 H12B 108.5 . .
C13B C12 H12B 77.4 . .
H12A C12 H12B 107.5 . .
N12 C12 H12C 108.9 . .
C13A C12 H12C 76.6 . .
C13B C12 H12C 108.9 . .
H12A C12 H12C 36.0 . .
H12B C12 H12C 135.1 . .
N12 C12 H12D 108.9 . .
C13A C12 H12D 131.5 . .
C13B C12 H12D 108.9 . .
H12A C12 H12D 74.2 . .
H12B C12 H12D 35.4 . .
H12C C12 H12D 107.7 . .
C12 C13A C14A 110.6(18) . .
C12 C13A C15A 106.1(18) . .
C14A C13A C15A 115(2) . .
C12 C13A H13A 108.2 . .
C14A C13A H13A 108.2 . .
C15A C13A H13A 108.2 . .
C12 C13B C14B 106.7(17) . .
C12 C13B C15B 110.0(13) . .
C14B C13B C15B 112.3(19) . .
C12 C13B H13B 109.3 . .
C14B C13B H13B 109.3 . .
C15B C13B H13B 109.3 . .
C13B C14B H14D 109.5 . .
C13B C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
C13B C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
C13B C15B H15D 109.5 . .
C13B C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C13B C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
N4 C2 C3B 111.2(9) . .
N4 C2 C3A 112.6(9) . .
C3B C2 C3A 32.5(9) . .
N4 C2 H2A 109.1 . .
C3B C2 H2A 79.8 . .
C3A C2 H2A 109.1 . .
N4 C2 H2B 109.1 . .
C3B C2 H2B 133.5 . .
C3A C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
N4 C2 H2C 109.4 . .
C3B C2 H2C 109.4 . .
C3A C2 H2C 131.9 . .
H2A C2 H2C 32.7 . .
H2B C2 H2C 77.3 . .
N4 C2 H2D 109.4 . .
C3B C2 H2D 109.4 . .
C3A C2 H2D 79.1 . .
H2A C2 H2D 133.2 . .
H2B C2 H2D 33.3 . .
H2C C2 H2D 108.0 . .
C5A C3A C2 112.3(17) . .
C5A C3A C4A 118(2) . .
C2 C3A C4A 107.1(16) . .
C5A C3A H3A 106.2 . .
C2 C3A H3A 106.2 . .
C4A C3A H3A 106.2 . .
C5B C3B C2 106.8(16) . .
C5B C3B C4B 112(2) . .
C2 C3B C4B 110(2) . .
C5B C3B H3B 109.3 . .
C2 C3B H3B 109.3 . .
C4B C3B H3B 109.3 . .
C3B C4B H4D 109.5 . .
C3B C4B H4E 109.5 . .
H4D C4B H4E 109.5 . .
C3B C4B H4F 109.5 . .
H4D C4B H4F 109.5 . .
H4E C4B H4F 109.5 . .
C3B C5B H5D 109.5 . .
C3B C5B H5E 109.5 . .
H5D C5B H5E 109.5 . .
C3B C5B H5F 109.5 . .
H5D C5B H5F 109.5 . .
H5E C5B H5F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F6 1.718(9) .
Sb1 F4 1.754(11) .
Sb1 F1 1.773(8) .
Sb1 F5 1.809(9) .
Sb1 F3 1.811(8) .
Sb1 F2 1.829(7) .
Fe1 N5 2.173(6) 2_776
Fe1 N5 2.173(6) .
Fe1 N9 2.199(6) 2_776
Fe1 N9 2.199(6) .
Fe1 N1 2.202(6) .
Fe1 N1 2.202(6) 2_776
N1 C1 1.288(9) .
N1 N2 1.332(9) .
N5 C6 1.294(9) .
N5 N6 1.369(10) .
N9 C11 1.295(9) .
N9 N10 1.336(9) .
N2 N3 1.289(10) .
N12 N11 1.314(10) .
N12 C11 1.317(11) .
N12 C12 1.453(10) .
N11 N10 1.288(10) .
N7 N6 1.290(10) .
N7 N8 1.331(9) .
N3 N4 1.332(9) .
C6 N8 1.303(10) .
C6 H6 0.9300 .
C1 N4 1.300(10) .
C1 H1 0.9300 .
N4 C2 1.474(10) .
N8 C7 1.469(10) .
C11 H11 0.9300 .
C7 C8A 1.5399(10) .
C7 C8B 1.5400(10) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 H7C 0.9700 .
C7 H7D 0.9700 .
C8A C10A 1.5398(10) .
C8A C9A 1.5399(10) .
C8A H8A 0.9800 .
C9A H9A 0.9600 .
C9A H9B 0.9600 .
C9A H9C 0.9600 .
C10A H10A 0.9600 .
C10A H10B 0.9600 .
C10A H10C 0.9600 .
C8B C10B 1.5400(10) .
C8B C9B 1.5400(11) .
C8B H8B 0.9800 .
C9B H9D 0.9600 .
C9B H9E 0.9600 .
C9B H9F 0.9600 .
C10B H10D 0.9600 .
C10B H10E 0.9600 .
C10B H10F 0.9600 .
C12 C13A 1.5398(10) .
C12 C13B 1.5399(10) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
C12 H12D 0.9700 .
C13A C14A 1.5400(11) .
C13A C15A 1.5400(11) .
C13A H13A 0.9800 .
C14A H14A 0.9600 .
C14A H14B 0.9600 .
C14A H14C 0.9600 .
C15A H15A 0.9600 .
C15A H15B 0.9600 .
C15A H15C 0.9600 .
C13B C14B 1.5400(10) .
C13B C15B 1.5400(11) .
C13B H13B 0.9800 .
C14B H14D 0.9600 .
C14B H14E 0.9600 .
C14B H14F 0.9600 .
C15B H15D 0.9600 .
C15B H15E 0.9600 .
C15B H15F 0.9600 .
C2 C3B 1.5400(10) .
C2 C3A 1.5400(10) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 H2C 0.9700 .
C2 H2D 0.9700 .
C3A C5A 1.5399(10) .
C3A C4A 1.5401(10) .
C3A H3A 0.9800 .
C4A H4A 0.9600 .
C4A H4B 0.9600 .
C4A H4C 0.9600 .
C5A H5A 0.9600 .
C5A H5B 0.9600 .
C5A H5C 0.9600 .
C3B C5B 1.5399(10) .
C3B C4B 1.5401(10) .
C3B H3B 0.9800 .
C4B H4D 0.9600 .
C4B H4E 0.9600 .
C4B H4F 0.9600 .
C5B H5D 0.9600 .
C5B H5E 0.9600 .
C5B H5F 0.9600 .
