#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/41/4344102.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_4344102
loop_
_publ_author_name
'Ding, Mei'
'Rouzières, Mathieu'
'Losovyj, Yaroslav'
'Pink, Maren'
'Clérac, Rodolphe'
'Smith, Jeremy M.'
_publ_section_title
;
 Partial Nitrogen Atom Transfer: A New Synthetic Tool to Design
 Single-Molecule Magnets.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9075
_journal_page_last               9080
_journal_paper_doi               10.1021/acs.inorgchem.5b01455
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C69 H77 B Fe N7 V, 6 (C4 H8 O)'
_chemical_formula_sum            'C93 H125 B Fe N7 O6 V'
_chemical_formula_weight         1554.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   19.5861(9)
_cell_length_b                   19.5861(9)
_cell_length_c                   76.340(4)
_cell_measurement_reflns_used    9665
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.41
_cell_measurement_theta_min      2.23
_cell_volume                     25362(2)
_computing_cell_refinement       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_collection       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_reduction        'APEX II v2010.11.3 (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
_computing_publication_material  'SHELXTL (Bruker, 2013)'
_computing_structure_refinement  'SHELXTL (Bruker, 2012)'
_computing_structure_solution    'SHELXTL (Bruker, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
'0.5 degree frames measured for 2 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'silicon  1 1 1 and 3 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_limit_l_min       -95
_diffrn_reflns_number            110189
_diffrn_reflns_theta_full        14.98
_diffrn_reflns_theta_max         14.98
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2014'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10008
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5784
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1907
_refine_ls_R_factor_gt           0.1087
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1968P)²+177.9393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2986
_refine_ls_wR_factor_ref         0.3681
_reflns_number_gt                3091
_reflns_number_total             5784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01455_si_002.cif
_cod_data_source_block           s14004
_cod_depositor_comments          'Adding full bibliography for 4344102.cif.'
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4344102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Fe1 Fe 0.3333 0.6667 0.268304(17) 0.0448(5) Uani 1 3 d SU . .
V1 V 0.3333 0.6667 0.315176(18) 0.0313(4) Uani 1 3 d SU . .
N3 N 0.3333 0.6667 0.29389(9) 0.0351(17) Uani 1 3 d SU . .
N1 N 0.2453(3) 0.6303(4) 0.23491(7) 0.0710(17) Uani 1 1 d U A .
N2 N 0.1533(4) 0.5893(3) 0.25324(7) 0.0580(14) Uani 1 1 d U . .
C1 C 0.2267(4) 0.6200(4) 0.25256(8) 0.0669(19) Uani 1 1 d U . .
C2 C 0.1754(5) 0.6027(4) 0.22572(9) 0.073(2) Uani 1 1 d U . .
H2 H 0.1702 0.6022 0.2133 0.087 Uiso 1 1 calc R . .
C3 C 0.1198(6) 0.5781(4) 0.23675(9) 0.072(2) Uani 1 1 d U . .
H3 H 0.0653 0.5561 0.2342 0.086 Uiso 1 1 calc R . .
C4 C 0.1060(4) 0.5607(4) 0.26884(8) 0.0522(15) Uani 1 1 d U . .
C5 C 0.0870(4) 0.6109(4) 0.27783(9) 0.0583(16) Uani 1 1 d U . .
C6 C 0.0390(4) 0.5800(4) 0.29273(9) 0.0570(16) Uani 1 1 d U . .
H6 H 0.0262 0.6134 0.2992 0.068 Uiso 1 1 calc R . .
C7 C 0.0097(4) 0.5039(4) 0.29838(9) 0.0547(16) Uani 1 1 d U . .
C8 C 0.0291(4) 0.4548(4) 0.28839(9) 0.0580(16) Uani 1 1 d U . .
H8 H 0.0087 0.4015 0.2918 0.070 Uiso 1 1 calc R . .
C9 C 0.0767(4) 0.4825(4) 0.27379(9) 0.0580(16) Uani 1 1 d U . .
C10 C 0.1147(5) 0.6933(4) 0.27173(10) 0.069(2) Uani 1 1 d U . .
H10A H 0.1710 0.7191 0.2689 0.104 Uiso 1 1 calc R . .
H10B H 0.1062 0.7228 0.2810 0.104 Uiso 1 1 calc R . .
H10C H 0.0851 0.6919 0.2613 0.104 Uiso 1 1 calc R . .
C11 C -0.0412(5) 0.4734(4) 0.31462(9) 0.0671(19) Uani 1 1 d U . .
H11A H -0.0078 0.4814 0.3249 0.101 Uiso 1 1 calc R . .
H11B H -0.0790 0.4171 0.3132 0.101 Uiso 1 1 calc R . .
H11C H -0.0699 0.5021 0.3163 0.101 Uiso 1 1 calc R . .
C12 C 0.0944(5) 0.4290(4) 0.26302(10) 0.070(2) Uani 1 1 d U . .
H12A H 0.0746 0.4257 0.2511 0.104 Uiso 1 1 calc R . .
H12B H 0.0686 0.3763 0.2683 0.104 Uiso 1 1 calc R . .
H12C H 0.1515 0.4500 0.2627 0.104 Uiso 1 1 calc R . .
B1 B 0.3333 0.6667 0.22716(18) 0.089(4) Uani 1 3 d SU . .
C13 C 0.3003(6) 0.6532(6) 0.20496(9) 0.050(4) Uani 0.33 1 d PGU A -1
C14 C 0.2950(6) 0.7141(5) 0.19693(13) 0.058(3) Uani 0.33 1 d PGU A -1
H14 H 0.3132 0.7628 0.2029 0.069 Uiso 0.33 1 calc PR A -1
C15 C 0.2630(6) 0.7037(7) 0.18022(13) 0.054(4) Uani 0.33 1 d PGU A -1
H15 H 0.2594 0.7453 0.1747 0.065 Uiso 0.33 1 calc PR A -1
C16 C 0.2364(7) 0.6324(9) 0.17155(9) 0.058(4) Uani 0.33 1 d PGU A -1
H16 H 0.2145 0.6252 0.1601 0.070 Uiso 0.33 1 calc PR A -1
C17 C 0.2417(6) 0.5715(7) 0.17958(13) 0.055(4) Uani 0.33 1 d PGU A -1
H17 H 0.2235 0.5228 0.1737 0.066 Uiso 0.33 1 calc PR A -1
C18 C 0.2737(6) 0.5819(5) 0.19628(13) 0.058(3) Uani 0.33 1 d PGU A -1
H18 H 0.2773 0.5403 0.2018 0.069 Uiso 0.33 1 calc PR A -1
C19 C 0.3266(3) 0.5599(3) 0.32196(7) 0.0391(12) Uani 1 1 d U . .
C20 C 0.3738(4) 0.5537(4) 0.33507(8) 0.0470(14) Uani 1 1 d U . .
C21 C 0.3623(4) 0.4803(4) 0.33934(8) 0.0525(15) Uani 1 1 d U . .
H21 H 0.3958 0.4775 0.3480 0.063 Uiso 1 1 calc R . .
C22 C 0.3058(4) 0.4110(4) 0.33199(8) 0.0481(14) Uani 1 1 d U . .
C23 C 0.2580(4) 0.4170(4) 0.31960(8) 0.0465(14) Uani 1 1 d U . .
H23 H 0.2170 0.3701 0.3145 0.056 Uiso 1 1 calc R . .
C24 C 0.2672(4) 0.4890(4) 0.31428(7) 0.0410(13) Uani 1 1 d U . .
C25 C 0.4358(4) 0.6254(4) 0.34485(10) 0.068(2) Uani 1 1 d U . .
H25A H 0.4787 0.6588 0.3368 0.102 Uiso 1 1 calc R . .
H25B H 0.4567 0.6084 0.3545 0.102 Uiso 1 1 calc R . .
H25C H 0.4121 0.6553 0.3495 0.102 Uiso 1 1 calc R . .
C26 C 0.2971(5) 0.3324(4) 0.33688(10) 0.067(2) Uani 1 1 d U . .
H27A H 0.3168 0.3137 0.3273 0.101 Uiso 1 1 calc R . .
H27B H 0.2414 0.2943 0.3390 0.101 Uiso 1 1 calc R . .
H27C H 0.3275 0.3384 0.3475 0.101 Uiso 1 1 calc R . .
C28 C 0.2113(4) 0.4898(4) 0.30095(8) 0.0511(16) Uani 1 1 d U . .
H28A H 0.1715 0.4355 0.2980 0.077 Uiso 1 1 calc R . .
H28B H 0.2406 0.5170 0.2904 0.077 Uiso 1 1 calc R . .
H28C H 0.1854 0.5175 0.3058 0.077 Uiso 1 1 calc R . .
O1S O 0.1354(6) 0.7624(6) 0.20149(13) 0.166(4) Uiso 1 1 d DU . .
C1S C 0.2172(5) 0.8322(5) 0.20044(11) 0.083(2) Uiso 1 1 d DU . .
H1S1 H 0.2539 0.8158 0.1958 0.100 Uiso 1 1 calc R . .
H1S2 H 0.2178 0.8724 0.1925 0.100 Uiso 1 1 calc R . .
C2S C 0.2407(7) 0.8636(7) 0.21697(13) 0.124(4) Uiso 1 1 d DU . .
H2S1 H 0.2391 0.9131 0.2181 0.149 Uiso 1 1 calc R . .
H2S2 H 0.2953 0.8753 0.2193 0.149 Uiso 1 1 calc R . .
C3S C 0.1866(6) 0.8054(7) 0.22931(13) 0.116(4) Uiso 1 1 d DU . .
H3S1 H 0.2022 0.7655 0.2319 0.140 Uiso 1 1 calc R . .
H3S2 H 0.1845 0.8305 0.2404 0.140 Uiso 1 1 calc R . .
C4S C 0.1116(6) 0.7702(6) 0.22026(12) 0.103(3) Uiso 1 1 d DU . .
H4S1 H 0.0883 0.8048 0.2207 0.123 Uiso 1 1 calc R . .
H4S2 H 0.0738 0.7181 0.2253 0.123 Uiso 1 1 calc R . .
O2S O 0.0803(10) 0.2427(10) 0.2867(2) 0.153(6) Uiso 0.575(10) 1 d PDU B 1
C5S C 0.1050(17) 0.2592(13) 0.2674(2) 0.155(7) Uiso 0.575(10) 1 d PDU B 1
H5S1 H 0.0596 0.2483 0.2598 0.186 Uiso 0.575(10) 1 calc PR B 1
H5S2 H 0.1473 0.3145 0.2656 0.186 Uiso 0.575(10) 1 calc PR B 1
C6S C 0.1322(14) 0.2065(12) 0.2639(3) 0.154(9) Uiso 0.575(10) 1 d PDU B 1
H6S1 H 0.1848 0.2253 0.2691 0.185 Uiso 0.575(10) 1 calc PR B 1
H6S2 H 0.1356 0.2001 0.2511 0.185 Uiso 0.575(10) 1 calc PR B 1
C7S C 0.0736(17) 0.1327(12) 0.2718(4) 0.167(8) Uiso 0.575(10) 1 d PDU B 1
H7S1 H 0.0382 0.0960 0.2628 0.200 Uiso 0.575(10) 1 calc PR B 1
H7S2 H 0.0998 0.1075 0.2780 0.200 Uiso 0.575(10) 1 calc PR B 1
C8S C 0.0295(11) 0.1507(10) 0.2840(3) 0.123(6) Uiso 0.575(10) 1 d PDU B 1
H8S1 H 0.0226 0.1225 0.2952 0.148 Uiso 0.575(10) 1 calc PR B 1
H8S2 H -0.0231 0.1358 0.2792 0.148 Uiso 0.575(10) 1 calc PR B 1
O2D O 0.1224(12) 0.2193(12) 0.2928(2) 0.137(7) Uiso 0.425(10) 1 d PDU B 2
C5D C 0.1204(17) 0.2710(12) 0.2780(4) 0.155(7) Uiso 0.425(10) 1 d PDU B 2
H5D1 H 0.1168 0.3162 0.2827 0.186 Uiso 0.425(10) 1 calc PR B 2
H5D2 H 0.1680 0.2912 0.2705 0.186 Uiso 0.425(10) 1 calc PR B 2
C6D C 0.0507(10) 0.2184(15) 0.2684(2) 0.176(12) Uiso 0.425(10) 1 d PDU B 2
H6D1 H 0.0546 0.2366 0.2561 0.211 Uiso 0.425(10) 1 calc PR B 2
H6D2 H 0.0035 0.2154 0.2739 0.211 Uiso 0.425(10) 1 calc PR B 2
C7D C 0.0459(17) 0.1423(14) 0.2689(2) 0.123(6) Uiso 0.425(10) 1 d PDU B 2
H7D1 H -0.0076 0.1011 0.2725 0.148 Uiso 0.425(10) 1 calc PR B 2
H7D2 H 0.0569 0.1286 0.2571 0.148 Uiso 0.425(10) 1 calc PR B 2
C8D C 0.1025(19) 0.1476(16) 0.2811(4) 0.167(8) Uiso 0.425(10) 1 d PDU B 2
H8D1 H 0.1504 0.1551 0.2750 0.200 Uiso 0.425(10) 1 calc PR B 2
H8D2 H 0.0809 0.0990 0.2882 0.200 Uiso 0.425(10) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0005 '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'
B B 0.0004 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.1443 0.1872 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.1986 0.3064 '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
N3 Fe1 C1 123.54(18) . .
N3 Fe1 C1 123.54(18) . 3_565
C1 Fe1 C1 92.4(3) . 3_565
N3 Fe1 C1 123.54(18) . 2_665
C1 Fe1 C1 92.4(3) . 2_665
C1 Fe1 C1 92.4(3) 3_565 2_665
N3 V1 C19 104.31(15) . .
N3 V1 C19 104.32(15) . 2_665
C19 V1 C19 114.10(12) . 2_665
N3 V1 C19 104.32(15) . 3_565
C19 V1 C19 114.10(12) . 3_565
C19 V1 C19 114.09(12) 2_665 3_565
V1 N3 Fe1 180.0 . .
C1 N1 C2 107.4(6) . .
C1 N1 B1 124.5(6) . .
C2 N1 B1 128.0(7) . .
C1 N2 C3 112.2(7) . .
C1 N2 C4 125.7(6) . .
C3 N2 C4 121.8(7) . .
N2 C1 N1 105.4(5) . .
N2 C1 Fe1 144.1(5) . .
N1 C1 Fe1 110.4(4) . .
C3 C2 N1 107.8(6) . .
C3 C2 H2 126.1 . .
N1 C2 H2 126.1 . .
C2 C3 N2 107.1(8) . .
C2 C3 H3 126.4 . .
N2 C3 H3 126.4 . .
C5 C4 C9 122.3(7) . .
C5 C4 N2 118.7(6) . .
C9 C4 N2 118.9(6) . .
C4 C5 C6 116.9(6) . .
C4 C5 C10 121.8(7) . .
C6 C5 C10 121.3(6) . .
C7 C6 C5 123.3(6) . .
C7 C6 H6 118.4 . .
C5 C6 H6 118.4 . .
C6 C7 C8 117.3(7) . .
C6 C7 C11 121.4(6) . .
C8 C7 C11 121.3(6) . .
C9 C8 C7 121.6(6) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C8 C9 C4 118.6(6) . .
C8 C9 C12 120.9(7) . .
C4 C9 C12 120.5(7) . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 B1 N1 107.3(5) . 3_565
N1 B1 N1 107.3(5) . 2_665
N1 B1 N1 107.3(5) 3_565 2_665
N1 B1 C13 119.8(6) . 3_565
N1 B1 C13 93.1(5) 3_565 3_565
N1 B1 C13 119.5(6) 2_665 3_565
N1 B1 C13 119.5(6) . 2_665
N1 B1 C13 119.8(6) 3_565 2_665
N1 B1 C13 93.1(5) 2_665 2_665
C13 B1 C13 31.7(6) 3_565 2_665
N1 B1 C13 93.1(5) . .
N1 B1 C13 119.5(6) 3_565 .
N1 B1 C13 119.8(6) 2_665 .
C13 B1 C13 31.7(7) 3_565 .
C13 B1 C13 31.7(7) 2_665 .
C14 C13 C18 120.0 . .
C14 C13 B1 118.0(6) . .
C18 C13 B1 121.8(6) . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
C20 C19 C24 117.5(5) . .
C20 C19 V1 123.1(4) . .
C24 C19 V1 119.1(4) . .
C21 C20 C19 119.1(6) . .
C21 C20 C25 119.1(5) . .
C19 C20 C25 121.8(5) . .
C22 C21 C20 124.4(6) . .
C22 C21 H21 117.8 . .
C20 C21 H21 117.8 . .
C21 C22 C23 116.3(6) . .
C21 C22 C26 122.1(6) . .
C23 C22 C26 121.5(6) . .
C22 C23 C24 122.6(6) . .
C22 C23 H23 118.7 . .
C24 C23 H23 118.7 . .
C23 C24 C19 120.0(5) . .
C23 C24 C28 118.9(6) . .
C19 C24 C28 121.1(5) . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 H27A 109.5 . .
C22 C26 H27B 109.5 . .
H27A C26 H27B 109.5 . .
C22 C26 H27C 109.5 . .
H27A C26 H27C 109.5 . .
H27B C26 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C1S O1S C4S 101.4(8) . .
C2S C1S O1S 108.9(8) . .
C2S C1S H1S1 109.9 . .
O1S C1S H1S1 109.9 . .
C2S C1S H1S2 109.9 . .
O1S C1S H1S2 109.9 . .
H1S1 C1S H1S2 108.3 . .
C1S C2S C3S 107.1(8) . .
C1S C2S H2S1 110.3 . .
C3S C2S H2S1 110.3 . .
C1S C2S H2S2 110.3 . .
C3S C2S H2S2 110.3 . .
H2S1 C2S H2S2 108.5 . .
C4S C3S C2S 103.4(9) . .
C4S C3S H3S1 111.1 . .
C2S C3S H3S1 111.1 . .
C4S C3S H3S2 111.1 . .
C2S C3S H3S2 111.1 . .
H3S1 C3S H3S2 109.0 . .
C3S C4S O1S 101.9(8) . .
C3S C4S H4S1 111.4 . .
O1S C4S H4S1 111.4 . .
C3S C4S H4S2 111.4 . .
O1S C4S H4S2 111.4 . .
H4S1 C4S H4S2 109.3 . .
C5S O2S C8S 93.8(13) . .
C6S C5S O2S 103.0(12) . .
C6S C5S H5S1 111.2 . .
O2S C5S H5S1 111.2 . .
C6S C5S H5S2 111.2 . .
O2S C5S H5S2 111.2 . .
H5S1 C5S H5S2 109.1 . .
C5S C6S C7S 104.5(14) . .
C5S C6S H6S1 110.9 . .
C7S C6S H6S1 110.9 . .
C5S C6S H6S2 110.9 . .
C7S C6S H6S2 110.9 . .
H6S1 C6S H6S2 108.9 . .
C8S C7S C6S 107.5(13) . .
C8S C7S H7S1 110.2 . .
C6S C7S H7S1 110.2 . .
C8S C7S H7S2 110.2 . .
C6S C7S H7S2 110.2 . .
H7S1 C7S H7S2 108.5 . .
C7S C8S O2S 104.7(13) . .
C7S C8S H8S1 110.8 . .
O2S C8S H8S1 110.8 . .
C7S C8S H8S2 110.8 . .
O2S C8S H8S2 110.8 . .
H8S1 C8S H8S2 108.9 . .
C5D O2D C8D 95.5(16) . .
C6D C5D O2D 103.4(15) . .
C6D C5D H5D1 111.1 . .
O2D C5D H5D1 111.1 . .
C6D C5D H5D2 111.1 . .
O2D C5D H5D2 111.1 . .
H5D1 C5D H5D2 109.0 . .
C5D C6D C7D 106.0(14) . .
C5D C6D H6D1 110.5 . .
C7D C6D H6D1 110.5 . .
C5D C6D H6D2 110.5 . .
C7D C6D H6D2 110.5 . .
H6D1 C6D H6D2 108.7 . .
C8D C7D C6D 107.3(13) . .
C8D C7D H7D1 110.3 . .
C6D C7D H7D1 110.3 . .
C8D C7D H7D2 110.3 . .
C6D C7D H7D2 110.3 . .
H7D1 C7D H7D2 108.5 . .
C7D C8D O2D 106.2(15) . .
C7D C8D H8D1 110.5 . .
O2D C8D H8D1 110.5 . .
C7D C8D H8D2 110.5 . .
O2D C8D H8D2 110.5 . .
H8D1 C8D H8D2 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.953(7) .
Fe1 C1 2.175(6) .
Fe1 C1 2.176(6) 3_565
Fe1 C1 2.176(6) 2_665
V1 N3 1.625(7) .
V1 C19 2.094(5) .
V1 C19 2.094(5) 2_665
V1 C19 2.094(5) 3_565
N1 C1 1.384(8) .
N1 C2 1.384(9) .
N1 B1 1.613(7) .
N2 C1 1.251(9) .
N2 C3 1.385(8) .
N2 C4 1.440(10) .
C2 C3 1.266(11) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.392(9) .
C4 C9 1.393(9) .
C5 C6 1.406(10) .
C5 C10 1.497(10) .
C6 C7 1.370(9) .
C6 H6 0.9500 .
C7 C8 1.420(9) .
C7 C11 1.514(11) .
C8 C9 1.378(10) .
C8 H8 0.9500 .
C9 C12 1.503(10) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
B1 N1 1.613(8) 3_565
B1 N1 1.613(7) 2_665
B1 C13 1.786(15) 3_565
B1 C13 1.786(15) 2_665
B1 C13 1.786(15) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 C17 1.3900 .
C16 H16 0.9500 .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.408(8) .
C19 C24 1.417(8) .
C20 C21 1.378(9) .
C20 C25 1.517(10) .
C21 C22 1.371(9) .
C21 H21 0.9500 .
C22 C23 1.377(9) .
C22 C26 1.508(8) .
C23 C24 1.390(8) .
C23 H23 0.9500 .
C24 C28 1.500(8) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H27A 0.9800 .
C26 H27B 0.9800 .
C26 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
O1S C1S 1.500(11) .
O1S C4S 1.538(11) .
C1S C2S 1.378(9) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.450(13) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.448(11) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
O2S C5S 1.535(15) .
O2S C8S 1.578(15) .
C5S C6S 1.402(16) .
C5S H5S1 0.9900 .
C5S H5S2 0.9900 .
C6S C7S 1.46(2) .
C6S H6S1 0.9900 .
C6S H6S2 0.9900 .
C7S C8S 1.425(16) .
C7S H7S1 0.9900 .
C7S H7S2 0.9900 .
C8S H8S1 0.9900 .
C8S H8S2 0.9900 .
O2D C5D 1.530(17) .
O2D C8D 1.542(17) .
C5D C6D 1.434(17) .
C5D H5D1 0.9900 .
C5D H5D2 0.9900 .
C6D C7D 1.44(2) .
C6D H6D1 0.9900 .
C6D H6D2 0.9900 .
C7D C8D 1.414(17) .
C7D H7D1 0.9900 .
C7D H7D2 0.9900 .
C8D H8D1 0.9900 .
C8D H8D2 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C19 V1 N3 Fe1 -127(70) . .
C19 V1 N3 Fe1 -7(62) 2_665 .
C19 V1 N3 Fe1 113(62) 3_565 .
C1 Fe1 N3 V1 -142(61) . .
C1 Fe1 N3 V1 -22(61) 3_565 .
C1 Fe1 N3 V1 98(70) 2_665 .
C3 N2 C1 N1 -0.4(8) . .
C4 N2 C1 N1 173.7(6) . .
C3 N2 C1 Fe1 175.8(8) . .
C4 N2 C1 Fe1 -10.1(14) . .
C2 N1 C1 N2 0.2(8) . .
B1 N1 C1 N2 -178.7(5) . .
C2 N1 C1 Fe1 -177.4(4) . .
B1 N1 C1 Fe1 3.7(8) . .
N3 Fe1 C1 N2 2.1(11) . .
C1 Fe1 C1 N2 -131.7(11) 3_565 .
C1 Fe1 C1 N2 135.8(11) 2_665 .
N3 Fe1 C1 N1 178.1(4) . .
C1 Fe1 C1 N1 44.4(4) 3_565 .
C1 Fe1 C1 N1 -48.1(4) 2_665 .
C1 N1 C2 C3 0.1(8) . .
B1 N1 C2 C3 178.9(6) . .
N1 C2 C3 N2 -0.3(8) . .
C1 N2 C3 C2 0.4(9) . .
C4 N2 C3 C2 -173.9(6) . .
C1 N2 C4 C5 93.8(8) . .
C3 N2 C4 C5 -92.6(8) . .
C1 N2 C4 C9 -90.1(8) . .
C3 N2 C4 C9 83.5(8) . .
C9 C4 C5 C6 2.5(9) . .
N2 C4 C5 C6 178.4(5) . .
C9 C4 C5 C10 -176.1(6) . .
N2 C4 C5 C10 -0.2(9) . .
C4 C5 C6 C7 -1.3(9) . .
C10 C5 C6 C7 177.4(6) . .
C5 C6 C7 C8 -0.6(9) . .
C5 C6 C7 C11 179.5(6) . .
C6 C7 C8 C9 1.4(9) . .
C11 C7 C8 C9 -178.7(6) . .
C7 C8 C9 C4 -0.2(9) . .
C7 C8 C9 C12 -178.0(6) . .
C5 C4 C9 C8 -1.8(9) . .
N2 C4 C9 C8 -177.7(6) . .
C5 C4 C9 C12 176.0(6) . .
N2 C4 C9 C12 0.1(9) . .
C1 N1 B1 N1 -60.1(8) . 3_565
C2 N1 B1 N1 121.2(9) . 3_565
C1 N1 B1 N1 55.0(8) . 2_665
C2 N1 B1 N1 -123.6(9) . 2_665
C1 N1 B1 C13 -164.3(7) . 3_565
C2 N1 B1 C13 17.1(8) . 3_565
C1 N1 B1 C13 159.0(7) . 2_665
C2 N1 B1 C13 -19.6(9) . 2_665
C1 N1 B1 C13 177.6(7) . .
C2 N1 B1 C13 -1.1(7) . .
N1 B1 C13 C14 89.5(6) . .
N1 B1 C13 C14 -22.5(8) 3_565 .
N1 B1 C13 C14 -158.4(5) 2_665 .
C13 B1 C13 C14 -59.5(11) 3_565 .
C13 B1 C13 C14 -122.2(11) 2_665 .
N1 B1 C13 C18 -84.7(6) . .
N1 B1 C13 C18 163.3(5) 3_565 .
N1 B1 C13 C18 27.4(8) 2_665 .
C13 B1 C13 C18 126.3(12) 3_565 .
C13 B1 C13 C18 63.6(13) 2_665 .
C18 C13 C14 C15 0.0 . .
B1 C13 C14 C15 -174.3(8) . .
C13 C14 C15 C16 0.0 . .
C14 C15 C16 C17 0.0 . .
C15 C16 C17 C18 0.0 . .
C16 C17 C18 C13 0.0 . .
C14 C13 C18 C17 0.0 . .
B1 C13 C18 C17 174.1(8) . .
N3 V1 C19 C20 135.2(4) . .
C19 V1 C19 C20 22.0(6) 2_665 .
C19 V1 C19 C20 -111.6(4) 3_565 .
N3 V1 C19 C24 -50.9(4) . .
C19 V1 C19 C24 -164.1(4) 2_665 .
C19 V1 C19 C24 62.3(6) 3_565 .
C24 C19 C20 C21 2.4(8) . .
V1 C19 C20 C21 176.4(4) . .
C24 C19 C20 C25 -176.4(6) . .
V1 C19 C20 C25 -2.4(8) . .
C19 C20 C21 C22 -1.9(9) . .
C25 C20 C21 C22 177.0(6) . .
C20 C21 C22 C23 -0.3(9) . .
C20 C21 C22 C26 178.6(6) . .
C21 C22 C23 C24 2.0(9) . .
C26 C22 C23 C24 -176.9(6) . .
C22 C23 C24 C19 -1.4(9) . .
C22 C23 C24 C28 -178.8(6) . .
C20 C19 C24 C23 -0.9(8) . .
V1 C19 C24 C23 -175.1(4) . .
C20 C19 C24 C28 176.5(6) . .
V1 C19 C24 C28 2.3(7) . .
C4S O1S C1S C2S 10.7(11) . .
O1S C1S C2S C3S 14.8(13) . .
C1S C2S C3S C4S -36.1(13) . .
C2S C3S C4S O1S 41.4(11) . .
C1S O1S C4S C3S -31.8(10) . .
C8S O2S C5S C6S -50(2) . .
O2S C5S C6S C7S 44(3) . .
C5S C6S C7S C8S -18(3) . .
C6S C7S C8S O2S -15(3) . .
C5S O2S C8S C7S 39(2) . .
C8D O2D C5D C6D 45(3) . .
O2D C5D C6D C7D -36(3) . .
C5D C6D C7D C8D 10(4) . .
C6D C7D C8D O2D 19(4) . .
C5D O2D C8D C7D -39(3) . .
