#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:55:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179943 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/38/7023810.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_7023810
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                100.885(2)
_cell_angle_beta                 95.591(2)
_cell_angle_gamma                117.396(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9904(6)
_cell_length_b                   11.1561(6)
_cell_length_c                   13.2378(8)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.391
_cell_measurement_theta_min      2.304
_cell_volume                     1383.14(14)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0518
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28463
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_correction_T_min  0.5591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_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         1.157
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5492
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0541
_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)+(0.0717P)²+4.7518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                3476
_reflns_number_total             5492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52339j.txt
_cod_data_source_block           CCDC935190_new
_cod_original_cell_volume        1383.14(13)
_cod_database_code               7023810
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 0.64411(5) 0.33975(5) 0.47740(4) 0.0552(2) Uani 1 1 d . . .
Fe1 Fe 1.0000 1.0000 0.5000 0.0365(3) Uani 1 2 d S . .
N1 N 1.0434(5) 0.8459(5) 0.4072(4) 0.0428(12) Uani 1 1 d . . .
N5 N 0.7872(5) 0.8937(5) 0.4061(4) 0.0439(12) Uani 1 1 d . . .
N9 N 1.0684(5) 1.1290(5) 0.3879(4) 0.0456(13) Uani 1 1 d . . .
N2 N 1.1353(6) 0.8757(6) 0.3434(5) 0.0547(15) Uani 1 1 d . . .
N12 N 1.1831(6) 1.2579(5) 0.2936(5) 0.0505(14) Uani 1 1 d . B .
N11 N 1.0554(7) 1.2459(7) 0.2794(6) 0.0683(18) Uani 1 1 d . . .
N7 N 0.6107(7) 0.7442(6) 0.2800(6) 0.0716(19) Uani 1 1 d . . .
N3 N 1.1217(6) 0.7610(6) 0.2864(5) 0.0591(16) Uani 1 1 d . . .
N6 N 0.7299(6) 0.7692(6) 0.3317(6) 0.0678(18) Uani 1 1 d . . .
C6 C 0.6984(6) 0.9403(6) 0.3950(5) 0.0439(15) Uani 1 1 d . . .
H6 H 0.7101 1.0258 0.4363 0.053 Uiso 1 1 calc R . .
N10 N 0.9869(7) 1.1691(7) 0.3373(6) 0.0670(18) Uani 1 1 d . . .
C1 C 0.9765(7) 0.7094(6) 0.3897(5) 0.0439(15) Uani 1 1 d . . .
H1 H 0.9070 0.6578 0.4251 0.053 Uiso 1 1 calc R . .
N4 N 1.0214(5) 0.6558(5) 0.3151(4) 0.0448(12) Uani 1 1 d . C .
F2 F 0.7087(5) 0.3845(5) 0.6218(4) 0.0770(13) Uani 1 1 d . . .
F1 F 0.7174(7) 0.5278(5) 0.4799(5) 0.122(2) Uani 1 1 d . . .
F3 F 0.5718(10) 0.2898(7) 0.3353(4) 0.149(3) Uani 1 1 d . . .
N8 N 0.5918(5) 0.8520(5) 0.3190(4) 0.0450(12) Uani 1 1 d . A .
C11 C 1.1878(7) 1.1857(7) 0.3589(6) 0.0533(17) Uani 1 1 d . . .
H11 H 1.2665 1.1758 0.3819 0.064 Uiso 1 1 calc R . .
F4 F 0.4801(6) 0.3344(8) 0.5108(6) 0.128(2) Uani 1 1 d . . .
F6 F 0.8002(9) 0.3397(12) 0.4482(7) 0.174(4) Uani 1 1 d . . .
F5 F 0.5645(10) 0.1528(5) 0.4773(5) 0.153(3) Uani 1 1 d . . .
C7 C 0.4701(7) 0.8612(7) 0.2755(5) 0.0547(17) Uani 1 1 d DU . .
H7A H 0.4350 0.8973 0.3333 0.066 Uiso 0.754(16) 1 calc PR A 1
H7B H 0.3941 0.7671 0.2351 0.066 Uiso 0.754(16) 1 calc PR A 1
H7C H 0.4655 0.9374 0.3243 0.066 Uiso 0.246(16) 1 calc PR A 2
H7D H 0.3840 0.7725 0.2705 0.066 Uiso 0.246(16) 1 calc PR A 2
C8A C 0.5125(10) 0.9601(9) 0.2030(6) 0.055(3) Uani 0.754(16) 1 d PDU A 1
H8A H 0.5895 1.0544 0.2452 0.066 Uiso 0.754(16) 1 calc PR A 1
C9A C 0.5665(15) 0.9052(16) 0.1122(8) 0.085(4) Uani 0.754(16) 1 d PDU A 1
H9A H 0.4952 0.8093 0.0741 0.128 Uiso 0.754(16) 1 calc PR A 1
H9B H 0.6527 0.9059 0.1407 0.128 Uiso 0.754(16) 1 calc PR A 1
H9C H 0.5861 0.9653 0.0639 0.128 Uiso 0.754(16) 1 calc PR A 1
C10A C 0.3840(13) 0.9739(17) 0.1644(12) 0.071(4) Uani 0.754(16) 1 d PDU A 1
H10A H 0.4085 1.0387 0.1196 0.107 Uiso 0.754(16) 1 calc PR A 1
H10B H 0.3545 1.0099 0.2251 0.107 Uiso 0.754(16) 1 calc PR A 1
H10C H 0.3071 0.8819 0.1239 0.107 Uiso 0.754(16) 1 calc PR A 1
C8B C 0.474(2) 0.889(3) 0.1660(11) 0.077(9) Uani 0.246(16) 1 d PDU A 2
H8B H 0.4719 0.8093 0.1155 0.092 Uiso 0.246(16) 1 calc PR A 2
C9B C 0.608(3) 1.025(4) 0.171(3) 0.099(14) Uani 0.246(16) 1 d PDU A 2
H9D H 0.6218 1.0993 0.2313 0.148 Uiso 0.246(16) 1 calc PR A 2
H9E H 0.5988 1.0537 0.1058 0.148 Uiso 0.246(16) 1 calc PR A 2
H9F H 0.6885 1.0094 0.1775 0.148 Uiso 0.246(16) 1 calc PR A 2
C10B C 0.344(5) 0.902(7) 0.128(5) 0.102(15) Uani 0.246(16) 1 d PDU A 2
H10D H 0.3372 0.9699 0.1824 0.152 Uiso 0.246(16) 1 calc PR A 2
H10E H 0.2596 0.8105 0.1136 0.152 Uiso 0.246(16) 1 calc PR A 2
H10F H 0.3534 0.9334 0.0634 0.152 Uiso 0.246(16) 1 calc PR A 2
C12 C 1.2916(9) 1.3428(8) 0.2430(6) 0.073(2) Uani 1 1 d DU . .
H12A H 1.3841 1.3822 0.2903 0.088 Uiso 0.44(2) 1 calc PR B 1
H12B H 1.2780 1.4221 0.2336 0.088 Uiso 0.44(2) 1 calc PR B 1
H12C H 1.3753 1.3326 0.2612 0.088 Uiso 0.56(2) 1 calc PR B 2
H12D H 1.3188 1.4423 0.2717 0.088 Uiso 0.56(2) 1 calc PR B 2
C13A C 1.293(2) 1.262(2) 0.1354(12) 0.102(7) Uani 0.44(2) 1 d PDU B 1
H13A H 1.3126 1.1854 0.1443 0.122 Uiso 0.44(2) 1 calc PR B 1
C14A C 1.150(3) 1.200(4) 0.060(3) 0.144(15) Uani 0.44(2) 1 d PDU B 1
H14A H 1.1512 1.1492 -0.0081 0.216 Uiso 0.44(2) 1 calc PR B 1
H14B H 1.1315 1.2760 0.0514 0.216 Uiso 0.44(2) 1 calc PR B 1
H14C H 1.0762 1.1360 0.0901 0.216 Uiso 0.44(2) 1 calc PR B 1
C15A C 1.419(4) 1.376(5) 0.105(4) 0.127(17) Uani 0.44(2) 1 d PDU B 1
H15A H 1.3923 1.4411 0.0823 0.190 Uiso 0.44(2) 1 calc PR B 1
H15B H 1.4460 1.3317 0.0465 0.190 Uiso 0.44(2) 1 calc PR B 1
H15C H 1.4977 1.4269 0.1653 0.190 Uiso 0.44(2) 1 calc PR B 1
C13B C 1.2467(19) 1.3040(14) 0.1224(6) 0.087(6) Uani 0.56(2) 1 d PDU B 2
H13B H 1.1742 1.3317 0.1052 0.104 Uiso 0.56(2) 1 calc PR B 2
C14B C 1.181(3) 1.1453(15) 0.074(3) 0.109(8) Uani 0.56(2) 1 d PDU B 2
H14D H 1.1535 1.1244 -0.0029 0.163 Uiso 0.56(2) 1 calc PR B 2
H14E H 1.0976 1.0955 0.1020 0.163 Uiso 0.56(2) 1 calc PR B 2
H14F H 1.2491 1.1151 0.0912 0.163 Uiso 0.56(2) 1 calc PR B 2
C15B C 1.372(3) 1.385(4) 0.074(3) 0.113(11) Uani 0.56(2) 1 d PDU B 2
H15D H 1.4212 1.4844 0.1127 0.169 Uiso 0.56(2) 1 calc PR B 2
H15E H 1.3373 1.3762 -0.0001 0.169 Uiso 0.56(2) 1 calc PR B 2
H15F H 1.4358 1.3471 0.0774 0.169 Uiso 0.56(2) 1 calc PR B 2
C2 C 0.9740(7) 0.5090(6) 0.2634(6) 0.0577(17) Uani 1 1 d DU . .
H2A H 0.9101 0.4484 0.3023 0.069 Uiso 0.438(17) 1 calc PR C 1
H2B H 1.0559 0.4936 0.2652 0.069 Uiso 0.438(17) 1 calc PR C 1
H2C H 0.9636 0.4560 0.3170 0.069 Uiso 0.562(17) 1 calc PR C 2
H2D H 1.0449 0.5027 0.2252 0.069 Uiso 0.562(17) 1 calc PR C 2
C3A C 0.8973(19) 0.468(2) 0.1483(7) 0.117(9) Uani 0.438(17) 1 d PDU C 1
H3A H 0.9572 0.5372 0.1119 0.141 Uiso 0.438(17) 1 calc PR C 1
C4A C 0.761(2) 0.475(3) 0.151(2) 0.111(7) Uani 0.438(17) 1 d PDU C 1
H4A H 0.7006 0.4321 0.0802 0.166 Uiso 0.438(17) 1 calc PR C 1
H4B H 0.7834 0.5727 0.1740 0.166 Uiso 0.438(17) 1 calc PR C 1
H4C H 0.7119 0.4238 0.1999 0.166 Uiso 0.438(17) 1 calc PR C 1
C5A C 0.863(4) 0.320(3) 0.087(3) 0.155(15) Uani 0.438(17) 1 d PDU C 1
H5A H 0.8614 0.3165 0.0124 0.233 Uiso 0.438(17) 1 calc PR C 1
H5B H 0.7705 0.2512 0.0949 0.233 Uiso 0.438(17) 1 calc PR C 1
H5C H 0.9341 0.2986 0.1151 0.233 Uiso 0.438(17) 1 calc PR C 1
C3B C 0.8326(12) 0.4441(13) 0.1855(12) 0.091(6) Uani 0.562(17) 1 d PDU C 2
H3B H 0.7645 0.4538 0.2265 0.109 Uiso 0.562(17) 1 calc PR C 2
C4B C 0.841(3) 0.522(2) 0.0994(15) 0.115(6) Uani 0.562(17) 1 d PDU C 2
H4D H 0.9204 0.5309 0.0670 0.173 Uiso 0.562(17) 1 calc PR C 2
H4E H 0.8545 0.6148 0.1309 0.173 Uiso 0.562(17) 1 calc PR C 2
H4F H 0.7540 0.4684 0.0457 0.173 Uiso 0.562(17) 1 calc PR C 2
C5B C 0.783(2) 0.2866(15) 0.1472(19) 0.104(7) Uani 0.562(17) 1 d PDU C 2
H5D H 0.8422 0.2724 0.1007 0.156 Uiso 0.562(17) 1 calc PR C 2
H5E H 0.6855 0.2371 0.1087 0.156 Uiso 0.562(17) 1 calc PR C 2
H5F H 0.7905 0.2501 0.2080 0.156 Uiso 0.562(17) 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 F3 89.2(4) . .
F6 Sb1 F5 90.6(4) . .
F3 Sb1 F5 90.5(3) . .
F6 Sb1 F2 92.9(3) . .
F3 Sb1 F2 177.2(3) . .
F5 Sb1 F2 87.8(3) . .
F6 Sb1 F1 91.9(4) . .
F3 Sb1 F1 90.0(3) . .
F5 Sb1 F1 177.4(3) . .
F2 Sb1 F1 91.7(2) . .
F6 Sb1 F4 177.7(3) . .
F3 Sb1 F4 92.0(4) . .
F5 Sb1 F4 87.4(4) . .
F2 Sb1 F4 85.8(3) . .
F1 Sb1 F4 90.1(3) . .
N5 Fe1 N5 180.000(1) . 2_776
N5 Fe1 N1 89.51(19) . 2_776
N5 Fe1 N1 90.49(19) 2_776 2_776
N5 Fe1 N1 90.49(19) . .
N5 Fe1 N1 89.51(19) 2_776 .
N1 Fe1 N1 180.000(1) 2_776 .
N5 Fe1 N9 91.16(19) . 2_776
N5 Fe1 N9 88.84(19) 2_776 2_776
N1 Fe1 N9 90.03(19) 2_776 2_776
N1 Fe1 N9 89.97(19) . 2_776
N5 Fe1 N9 88.84(19) . .
N5 Fe1 N9 91.16(19) 2_776 .
N1 Fe1 N9 89.97(19) 2_776 .
N1 Fe1 N9 90.03(19) . .
N9 Fe1 N9 180.0(2) 2_776 .
C1 N1 N2 106.4(5) . .
C1 N1 Fe1 129.0(4) . .
N2 N1 Fe1 123.9(4) . .
C6 N5 N6 105.6(5) . .
C6 N5 Fe1 129.5(4) . .
N6 N5 Fe1 124.0(4) . .
C11 N9 N10 105.9(5) . .
C11 N9 Fe1 130.8(5) . .
N10 N9 Fe1 123.2(4) . .
N3 N2 N1 109.7(5) . .
C11 N12 N11 107.9(5) . .
C11 N12 C12 129.8(6) . .
N11 N12 C12 122.3(6) . .
N10 N11 N12 107.1(5) . .
N6 N7 N8 107.4(6) . .
N2 N3 N4 106.8(5) . .
N7 N6 N5 108.8(6) . .
N8 C6 N5 109.8(6) . .
N8 C6 H6 125.1 . .
N5 C6 H6 125.1 . .
N11 N10 N9 109.4(6) . .
N1 C1 N4 108.7(5) . .
N1 C1 H1 125.6 . .
N4 C1 H1 125.6 . .
C1 N4 N3 108.4(5) . .
C1 N4 C2 129.7(6) . .
N3 N4 C2 121.9(5) . .
C6 N8 N7 108.2(5) . .
C6 N8 C7 129.7(6) . .
N7 N8 C7 122.1(6) . .
N12 C11 N9 109.7(6) . .
N12 C11 H11 125.1 . .
N9 C11 H11 125.1 . .
N8 C7 C8A 109.2(5) . .
N8 C7 C8B 113.1(12) . .
N8 C7 H7A 109.8 . .
C8A C7 H7A 109.8 . .
C8B C7 H7A 128.2 . .
N8 C7 H7B 109.8 . .
C8A C7 H7B 109.8 . .
C8B C7 H7B 83.1 . .
H7A C7 H7B 108.3 . .
N8 C7 H7C 109.0 . .
C8A C7 H7C 85.4 . .
C8B C7 H7C 109.0 . .
H7B C7 H7C 130.0 . .
N8 C7 H7D 109.0 . .
C8A C7 H7D 132.4 . .
C8B C7 H7D 109.0 . .
H7A C7 H7D 82.3 . .
H7C C7 H7D 107.8 . .
C9A C8A C7 110.6(7) . .
C9A C8A C10A 112.8(9) . .
C7 C8A C10A 107.5(8) . .
C9A C8A H8A 108.6 . .
C7 C8A H8A 108.6 . .
C10A C8A H8A 108.6 . .
C9B C8B C10B 110(3) . .
C9B C8B C7 110.4(18) . .
C10B C8B C7 110(3) . .
C9B C8B H8B 109.1 . .
C10B C8B H8B 109.1 . .
C7 C8B H8B 109.1 . .
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 114.1(10) . .
N12 C12 C13B 113.9(8) . .
N12 C12 H12A 108.7 . .
C13A C12 H12A 108.7 . .
C13B C12 H12A 131.9 . .
N12 C12 H12B 108.7 . .
C13A C12 H12B 108.7 . .
C13B C12 H12B 79.1 . .
H12A C12 H12B 107.6 . .
N12 C12 H12C 108.8 . .
C13A C12 H12C 78.9 . .
C13B C12 H12C 108.8 . .
H12B C12 H12C 133.8 . .
N12 C12 H12D 108.8 . .
C13A C12 H12D 131.6 . .
C13B C12 H12D 108.8 . .
H12A C12 H12D 76.3 . .
H12C C12 H12D 107.7 . .
C12 C13A C14A 109.6(19) . .
C12 C13A C15A 102(2) . .
C14A C13A C15A 116(3) . .
C12 C13A H13A 109.7 . .
C14A C13A H13A 109.7 . .
C15A C13A H13A 109.7 . .
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 . .
C12 C13B C14B 111.7(17) . .
C12 C13B C15B 110.8(17) . .
C14B C13B C15B 110(2) . .
C12 C13B H13B 107.9 . .
C14B C13B H13B 107.9 . .
C15B C13B H13B 107.9 . .
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 110.5(7) . .
N4 C2 C3A 111.5(9) . .
N4 C2 H2A 109.3 . .
C3B C2 H2A 79.5 . .
C3A C2 H2A 109.3 . .
N4 C2 H2B 109.3 . .
C3B C2 H2B 133.9 . .
C3A C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
N4 C2 H2C 109.6 . .
C3B C2 H2C 109.6 . .
C3A C2 H2C 132.7 . .
H2B C2 H2C 77.2 . .
N4 C2 H2D 109.6 . .
C3B C2 H2D 109.6 . .
C3A C2 H2D 78.9 . .
H2A C2 H2D 133.3 . .
H2C C2 H2D 108.1 . .
C5A C3A C2 113.0(18) . .
C5A C3A C4A 110(2) . .
C2 C3A C4A 107.0(15) . .
C5A C3A H3A 109.0 . .
C2 C3A H3A 109.0 . .
C4A C3A H3A 109.0 . .
C5B C3B C2 106.1(10) . .
C5B C3B C4B 116.4(16) . .
C2 C3B C4B 112.4(12) . .
C5B C3B H3B 107.2 . .
C2 C3B H3B 107.2 . .
C4B C3B H3B 107.2 . .
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 1.795(6) .
Sb1 F3 1.840(5) .
Sb1 F5 1.854(5) .
Sb1 F2 1.860(5) .
Sb1 F1 1.861(5) .
Sb1 F4 1.875(6) .
Fe1 N5 2.179(5) .
Fe1 N5 2.179(5) 2_776
Fe1 N1 2.183(5) 2_776
Fe1 N1 2.183(5) .
Fe1 N9 2.206(5) 2_776
Fe1 N9 2.206(5) .
N1 C1 1.310(7) .
N1 N2 1.345(7) .
N5 C6 1.308(8) .
N5 N6 1.361(8) .
N9 C11 1.303(8) .
N9 N10 1.347(8) .
N2 N3 1.291(7) .
N12 C11 1.300(9) .
N12 N11 1.338(8) .
N12 C12 1.457(8) .
N11 N10 1.287(8) .
N7 N6 1.296(8) .
N7 N8 1.332(8) .
N3 N4 1.340(7) .
C6 N8 1.300(8) .
C6 H6 0.9500 .
C1 N4 1.311(8) .
C1 H1 0.9500 .
N4 C2 1.464(8) .
N8 C7 1.459(8) .
C11 H11 0.9500 .
C7 C8A 1.5397(10) .
C7 C8B 1.5400(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 H7C 0.9900 .
C7 H7D 0.9900 .
C8A C9A 1.5397(10) .
C8A C10A 1.5398(10) .
C8A H8A 1.0000 .
C9A H9A 0.9800 .
C9A H9B 0.9800 .
C9A H9C 0.9800 .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C8B C9B 1.5400(11) .
C8B C10B 1.5400(10) .
C8B H8B 1.0000 .
C9B H9D 0.9800 .
C9B H9E 0.9800 .
C9B H9F 0.9800 .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C12 C13A 1.5397(10) .
C12 C13B 1.5398(10) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 H12C 0.9900 .
C12 H12D 0.9900 .
C13A C14A 1.5400(10) .
C13A C15A 1.5400(11) .
C13A H13A 1.0000 .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C13B C14B 1.5399(10) .
C13B C15B 1.5400(11) .
C13B H13B 1.0000 .
C14B H14D 0.9800 .
C14B H14E 0.9800 .
C14B H14F 0.9800 .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C2 C3B 1.5399(10) .
C2 C3A 1.5400(10) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 H2C 0.9900 .
C2 H2D 0.9900 .
C3A C5A 1.5399(10) .
C3A C4A 1.5400(10) .
C3A H3A 1.0000 .
C4A H4A 0.9800 .
C4A H4B 0.9800 .
C4A H4C 0.9800 .
C5A H5A 0.9800 .
C5A H5B 0.9800 .
C5A H5C 0.9800 .
C3B C5B 1.5398(10) .
C3B C4B 1.5399(10) .
C3B H3B 1.0000 .
C4B H4D 0.9800 .
C4B H4E 0.9800 .
C4B H4F 0.9800 .
C5B H5D 0.9800 .
C5B H5E 0.9800 .
C5B H5F 0.9800 .
