#------------------------------------------------------------------------------
#$Date: 2017-12-11 01:28:22 +0200 (Mon, 11 Dec 2017) $
#$Revision: 204147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/78/4307881.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_4307881
loop_
_publ_author_name
'Kil Sik Min'
'Antonio DiPasquale'
'Arnold L. Rheingold'
'Joel S. Miller'
_publ_section_title
;
Room-Temperature Spin Crossover Observed for
[(TPyA)FeII(DBQ2-)FeII(TPyA)]2+ [TPyA = Tris(2-pyridylmethyl)amine; DBQ2-=
2,5-Di-tert-butyl-3,6-dihydroxy-1,4-benzoquinonate]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1048
_journal_page_last               1050
_journal_paper_doi               10.1021/ic062400e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C50 H54 B2 F8 Fe2 N8 O4'
_chemical_formula_weight         1116.33
_chemical_name_common            KS-129-03
_chemical_name_systematic
;
 ?
;
_space_group.centring_type       P
_space_group_IT_number           14
_space_group.IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.824(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3981(16)
_cell_length_b                   18.5528(19)
_cell_length_c                   19.548(2)
_cell_measurement_reflns_used    6942
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.60
_cell_volume                     5316.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_refln_scan_rate          20
_diffrn_refln_scan_width         0.5
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.8853
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
; 
 SQUEEZE (PLATON, A.Spek) was used to treat disordered
 anion contributions.  Total electron count found = 303/unit cell.
 Calculated for 8 BF4- (the anion) = 336/unit cell.  The 
 intensive properties (density, F(000), etc.)
 reflect these contributions.
;
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1134P)²+1.0834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                7068
_reflns_number_total             9383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062400esi20061215_085058.cif
_cod_data_source_block           jsm135
_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:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_database_code               4307881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 -0.28794(3) 0.23338(2) 0.41074(2) 0.06258(17) Uani 1 1 d . . .
Fe2 Fe 0.14938(3) 0.23992(2) 0.30026(2) 0.05512(16) Uani 1 1 d . . .
O1 O -0.19447(14) 0.16713(10) 0.39876(11) 0.0656(5) Uani 1 1 d . . .
O2 O -0.20634(13) 0.30165(10) 0.38678(11) 0.0618(5) Uani 1 1 d . . .
O3 O 0.07147(13) 0.30556(9) 0.33237(10) 0.0580(5) Uani 1 1 d . . .
O4 O 0.05288(14) 0.17247(9) 0.30664(10) 0.0596(5) Uani 1 1 d . . .
N1 N -0.36306(19) 0.15603(16) 0.43798(15) 0.0777(8) Uani 1 1 d . . .
N2 N -0.38265(17) 0.29890(17) 0.42313(14) 0.0723(7) Uani 1 1 d . . .
N3 N -0.36396(19) 0.20696(16) 0.31204(15) 0.0722(7) Uani 1 1 d . . .
N4 N -0.23010(18) 0.23990(17) 0.51734(15) 0.0756(8) Uani 1 1 d . . .
N5 N 0.22101(17) 0.16660(13) 0.26167(13) 0.0651(6) Uani 1 1 d . . .
N6 N 0.24742(16) 0.30674(14) 0.29503(13) 0.0637(6) Uani 1 1 d . . .
N7 N 0.22626(17) 0.19948(15) 0.39429(14) 0.0671(6) Uani 1 1 d . . .
N8 N 0.08921(17) 0.25868(12) 0.19496(13) 0.0592(6) Uani 1 1 d . . .
C1 C -0.4470(2) 0.1868(2) 0.4469(2) 0.0918(12) Uani 1 1 d . . .
H1A H -0.4531 0.1709 0.4925 0.110 Uiso 1 1 calc R . .
H1B H -0.4991 0.1687 0.4091 0.110 Uiso 1 1 calc R . .
C2 C -0.4482(2) 0.2687(2) 0.44474(19) 0.0813(10) Uani 1 1 d . . .
C3 C -0.5138(3) 0.3088(3) 0.4626(2) 0.1099(15) Uani 1 1 d . . .
H3A H -0.5586 0.2864 0.4780 0.132 Uiso 1 1 calc R . .
C4 C -0.5113(4) 0.3831(4) 0.4571(4) 0.141(2) Uani 1 1 d . . .
H4A H -0.5552 0.4117 0.4675 0.170 Uiso 1 1 calc R . .
C5 C -0.4440(3) 0.4131(3) 0.4363(3) 0.1227(17) Uani 1 1 d . . .
H5A H -0.4398 0.4630 0.4342 0.147 Uiso 1 1 calc R . .
C6 C -0.3817(3) 0.3708(2) 0.4181(2) 0.0928(11) Uani 1 1 d . . .
H6A H -0.3374 0.3927 0.4018 0.111 Uiso 1 1 calc R . .
C7 C -0.3820(3) 0.1024(2) 0.3788(2) 0.0942(12) Uani 1 1 d . . .
H7A H -0.4322 0.0715 0.3802 0.113 Uiso 1 1 calc R . .
H7B H -0.3287 0.0726 0.3840 0.113 Uiso 1 1 calc R . .
C8 C -0.4061(2) 0.1426(2) 0.3086(2) 0.0832(10) Uani 1 1 d . . .
C9 C -0.4630(3) 0.1163(3) 0.2439(3) 0.1107(15) Uani 1 1 d . . .
H9A H -0.4925 0.0722 0.2415 0.133 Uiso 1 1 calc R . .
C10 C -0.4744(3) 0.1579(4) 0.1830(3) 0.133(2) Uani 1 1 d . . .
H10A H -0.5122 0.1418 0.1388 0.160 Uiso 1 1 calc R . .
C11 C -0.4303(3) 0.2224(3) 0.1874(2) 0.1131(15) Uani 1 1 d . . .
H11A H -0.4372 0.2502 0.1465 0.136 Uiso 1 1 calc R . .
C12 C -0.3767(3) 0.2450(2) 0.2520(2) 0.0909(11) Uani 1 1 d . . .
H12A H -0.3474 0.2893 0.2549 0.109 Uiso 1 1 calc R . .
C13 C -0.3017(3) 0.1250(2) 0.5063(2) 0.0980(13) Uani 1 1 d . . .
H13A H -0.3374 0.0979 0.5307 0.118 Uiso 1 1 calc R . .
H13B H -0.2581 0.0924 0.4958 0.118 Uiso 1 1 calc R . .
C14 C -0.2527(2) 0.1849(2) 0.55305(19) 0.0865(11) Uani 1 1 d . . .
C15 C -0.2290(3) 0.1846(3) 0.6270(2) 0.1199(18) Uani 1 1 d . . .
H15A H -0.2464 0.1466 0.6510 0.144 Uiso 1 1 calc R . .
C16 C -0.1798(3) 0.2409(4) 0.6646(2) 0.134(2) Uani 1 1 d . . .
H16A H -0.1627 0.2415 0.7145 0.161 Uiso 1 1 calc R . .
C17 C -0.1561(3) 0.2961(3) 0.6284(2) 0.1127(16) Uani 1 1 d . . .
H17A H -0.1221 0.3347 0.6532 0.135 Uiso 1 1 calc R . .
C18 C -0.1830(2) 0.2940(2) 0.55479(19) 0.0870(10) Uani 1 1 d . . .
H18A H -0.1674 0.3323 0.5302 0.104 Uiso 1 1 calc R . .
C19 C -0.13207(18) 0.19444(13) 0.37671(13) 0.0505(6) Uani 1 1 d . . .
C20 C -0.13549(19) 0.27619(13) 0.37417(13) 0.0496(6) Uani 1 1 d . . .
C21 C -0.06599(18) 0.31877(14) 0.36244(13) 0.0506(6) Uani 1 1 d . . .
C22 C 0.00121(19) 0.27920(13) 0.34430(13) 0.0488(6) Uani 1 1 d . . .
C23 C -0.00511(18) 0.19734(13) 0.33442(13) 0.0497(6) Uani 1 1 d . . .
C24 C -0.06767(18) 0.15511(14) 0.35575(13) 0.0538(7) Uani 1 1 d . . .
C25 C -0.0693(2) 0.40150(15) 0.36635(15) 0.0604(7) Uani 1 1 d . . .
C26 C -0.1481(4) 0.4280(2) 0.3064(3) 0.159(3) Uani 1 1 d . . .
H26A H -0.1990 0.3960 0.3001 0.239 Uiso 1 1 calc R . .
H26B H -0.1316 0.4295 0.2629 0.239 Uiso 1 1 calc R . .
H26C H -0.1647 0.4754 0.3175 0.239 Uiso 1 1 calc R . .
C27 C 0.0195(3) 0.43847(19) 0.3653(3) 0.1283(19) Uani 1 1 d . . .
H27A H 0.0691 0.4212 0.4047 0.192 Uiso 1 1 calc R . .
H27B H 0.0136 0.4897 0.3695 0.192 Uiso 1 1 calc R . .
H27C H 0.0311 0.4277 0.3208 0.192 Uiso 1 1 calc R . .
C28 C -0.0793(3) 0.42507(19) 0.4381(2) 0.1019(13) Uani 1 1 d . . .
H28A H -0.1393 0.4131 0.4397 0.153 Uiso 1 1 calc R . .
H28B H -0.0703 0.4762 0.4434 0.153 Uiso 1 1 calc R . .
H28C H -0.0346 0.4008 0.4764 0.153 Uiso 1 1 calc R . .
C29 C -0.0642(2) 0.07209(15) 0.35373(17) 0.0705(9) Uani 1 1 d . . .
C30 C -0.0882(6) 0.0468(2) 0.2797(3) 0.206(4) Uani 1 1 d . . .
H30A H -0.0729 -0.0033 0.2792 0.309 Uiso 1 1 calc R . .
H30B H -0.0549 0.0740 0.2542 0.309 Uiso 1 1 calc R . .
H30C H -0.1524 0.0531 0.2569 0.309 Uiso 1 1 calc R . .
C31 C -0.1185(6) 0.0352(2) 0.3939(4) 0.203(4) Uani 1 1 d . . .
H31A H -0.0996 0.0516 0.4428 0.305 Uiso 1 1 calc R . .
H31B H -0.1092 -0.0159 0.3928 0.305 Uiso 1 1 calc R . .
H31C H -0.1820 0.0459 0.3721 0.305 Uiso 1 1 calc R . .
C32 C 0.0337(4) 0.0474(3) 0.3931(5) 0.210(4) Uani 1 1 d . . .
H32A H 0.0736 0.0885 0.4031 0.314 Uiso 1 1 calc R . .
H32B H 0.0535 0.0141 0.3633 0.314 Uiso 1 1 calc R . .
H32C H 0.0352 0.0242 0.4373 0.314 Uiso 1 1 calc R . .
C33 C 0.3043(2) 0.1998(2) 0.2542(2) 0.0859(10) Uani 1 1 d . . .
H33A H 0.3076 0.1902 0.2062 0.103 Uiso 1 1 calc R . .
H33B H 0.3570 0.1775 0.2882 0.103 Uiso 1 1 calc R . .
C34 C 0.3084(2) 0.2796(2) 0.26657(18) 0.0732(9) Uani 1 1 d . . .
C35 C 0.3754(3) 0.3223(3) 0.2526(3) 0.1080(14) Uani 1 1 d . . .
H35A H 0.4180 0.3027 0.2330 0.130 Uiso 1 1 calc R . .
C36 C 0.3763(4) 0.3947(3) 0.2688(3) 0.1288(18) Uani 1 1 d . . .
H36A H 0.4196 0.4250 0.2595 0.155 Uiso 1 1 calc R . .
C37 C 0.3147(3) 0.4214(3) 0.2978(3) 0.1228(16) Uani 1 1 d . . .
H37A H 0.3152 0.4702 0.3086 0.147 Uiso 1 1 calc R . .
C38 C 0.2511(3) 0.3769(2) 0.3118(2) 0.0849(10) Uani 1 1 d . . .
H38A H 0.2098 0.3958 0.3333 0.102 Uiso 1 1 calc R . .
C39 C 0.2418(3) 0.10610(19) 0.31473(19) 0.0865(11) Uani 1 1 d . . .
H39A H 0.1892 0.0747 0.3062 0.104 Uiso 1 1 calc R . .
H39B H 0.2924 0.0779 0.3094 0.104 Uiso 1 1 calc R . .
C40 C 0.2657(2) 0.13646(19) 0.38852(18) 0.0755(9) Uani 1 1 d . . .
C41 C 0.3201(3) 0.1015(3) 0.4490(2) 0.1005(13) Uani 1 1 d . . .
H41A H 0.3478 0.0580 0.4446 0.121 Uiso 1 1 calc R . .
C42 C 0.3329(3) 0.1318(3) 0.5155(2) 0.1182(17) Uani 1 1 d . . .
H42A H 0.3694 0.1090 0.5567 0.142 Uiso 1 1 calc R . .
C43 C 0.2914(3) 0.1960(3) 0.5206(2) 0.1117(15) Uani 1 1 d . . .
H43A H 0.2986 0.2169 0.5653 0.134 Uiso 1 1 calc R . .
C44 C 0.2394(3) 0.2289(2) 0.4595(2) 0.0859(10) Uani 1 1 d . . .
H44A H 0.2123 0.2730 0.4630 0.103 Uiso 1 1 calc R . .
C45 C 0.1576(2) 0.14328(17) 0.19062(17) 0.0758(9) Uani 1 1 d . . .
H45A H 0.1138 0.1088 0.1978 0.091 Uiso 1 1 calc R . .
H45B H 0.1917 0.1204 0.1623 0.091 Uiso 1 1 calc R . .
C46 C 0.1086(2) 0.20859(17) 0.15187(16) 0.0643(7) Uani 1 1 d . . .
C47 C 0.0829(3) 0.2174(2) 0.07842(19) 0.0848(10) Uani 1 1 d . . .
H47A H 0.0981 0.1831 0.0494 0.102 Uiso 1 1 calc R . .
C48 C 0.0343(3) 0.2777(2) 0.0489(2) 0.0961(12) Uani 1 1 d . . .
H48A H 0.0159 0.2845 -0.0006 0.115 Uiso 1 1 calc R . .
C49 C 0.0133(3) 0.3273(2) 0.0920(2) 0.0884(11) Uani 1 1 d . . .
H49A H -0.0202 0.3681 0.0724 0.106 Uiso 1 1 calc R . .
C50 C 0.0419(2) 0.31680(17) 0.16500(18) 0.0708(8) Uani 1 1 d . . .
H50A H 0.0278 0.3513 0.1944 0.085 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
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'
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
O2 Fe1 O1 80.04(8) . . ?
O2 Fe1 N2 100.68(10) . . ?
O1 Fe1 N2 179.27(10) . . ?
O2 Fe1 N3 99.16(10) . . ?
O1 Fe1 N3 88.01(10) . . ?
N2 Fe1 N3 91.91(12) . . ?
O2 Fe1 N4 95.57(10) . . ?
O1 Fe1 N4 93.05(11) . . ?
N2 Fe1 N4 86.84(12) . . ?
N3 Fe1 N4 165.18(12) . . ?
O2 Fe1 N1 174.74(11) . . ?
O1 Fe1 N1 94.99(11) . . ?
N2 Fe1 N1 84.28(12) . . ?
N3 Fe1 N1 82.29(11) . . ?
N4 Fe1 N1 82.90(11) . . ?
O3 Fe2 O4 79.98(8) . . ?
O3 Fe2 N6 100.37(9) . . ?
O4 Fe2 N6 179.15(9) . . ?
O3 Fe2 N7 100.84(10) . . ?
O4 Fe2 N7 87.10(10) . . ?
N6 Fe2 N7 92.08(11) . . ?
O3 Fe2 N8 94.91(9) . . ?
O4 Fe2 N8 93.12(9) . . ?
N6 Fe2 N8 87.62(10) . . ?
N7 Fe2 N8 164.03(10) . . ?
O3 Fe2 N5 175.04(10) . . ?
O4 Fe2 N5 95.94(9) . . ?
N6 Fe2 N5 83.75(11) . . ?
N7 Fe2 N5 81.65(10) . . ?
N8 Fe2 N5 82.45(10) . . ?
C19 O1 Fe1 116.68(17) . . ?
C20 O2 Fe1 117.31(16) . . ?
C22 O3 Fe2 117.51(16) . . ?
C23 O4 Fe2 116.06(16) . . ?
C1 N1 C7 112.5(3) . . ?
C1 N1 C13 112.4(3) . . ?
C7 N1 C13 110.9(3) . . ?
C1 N1 Fe1 110.6(2) . . ?
C7 N1 Fe1 105.2(2) . . ?
C13 N1 Fe1 104.7(2) . . ?
C2 N2 C6 118.0(3) . . ?
C2 N2 Fe1 116.1(3) . . ?
C6 N2 Fe1 125.6(2) . . ?
C12 N3 C8 119.1(3) . . ?
C12 N3 Fe1 127.5(3) . . ?
C8 N3 Fe1 113.4(2) . . ?
C18 N4 C14 118.4(3) . . ?
C18 N4 Fe1 128.0(3) . . ?
C14 N4 Fe1 113.1(2) . . ?
C33 N5 C39 112.0(3) . . ?
C33 N5 C45 111.7(3) . . ?
C39 N5 C45 111.6(3) . . ?
C33 N5 Fe2 110.2(2) . . ?
C39 N5 Fe2 105.67(18) . . ?
C45 N5 Fe2 105.25(17) . . ?
C34 N6 C38 119.3(3) . . ?
C34 N6 Fe2 115.6(2) . . ?
C38 N6 Fe2 124.8(2) . . ?
C40 N7 C44 119.6(3) . . ?
C40 N7 Fe2 114.0(2) . . ?
C44 N7 Fe2 126.4(3) . . ?
C50 N8 C46 118.6(3) . . ?
C50 N8 Fe2 127.5(2) . . ?
C46 N8 Fe2 113.5(2) . . ?
N1 C1 C2 112.8(3) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C3 122.5(4) . . ?
N2 C2 C1 115.2(3) . . ?
C3 C2 C1 122.3(4) . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
N2 C6 C5 122.0(4) . . ?
N2 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
N1 C7 C8 108.3(3) . . ?
N1 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N3 C8 C9 121.0(4) . . ?
N3 C8 C7 114.3(3) . . ?
C9 C8 C7 124.6(4) . . ?
C10 C9 C8 117.9(5) . . ?
C10 C9 H9A 121.1 . . ?
C8 C9 H9A 121.1 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
N3 C12 C11 122.9(5) . . ?
N3 C12 H12A 118.5 . . ?
C11 C12 H12A 118.5 . . ?
C14 C13 N1 108.8(3) . . ?
C14 C13 H13A 109.9 . . ?
N1 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
N1 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C15 121.5(4) . . ?
N4 C14 C13 114.3(3) . . ?
C15 C14 C13 124.1(4) . . ?
C16 C15 C14 119.0(5) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
N4 C18 C17 122.8(4) . . ?
N4 C18 H18A 118.6 . . ?
C17 C18 H18A 118.6 . . ?
O1 C19 C24 124.9(2) . . ?
O1 C19 C20 112.7(2) . . ?
C24 C19 C20 122.4(2) . . ?
O2 C20 C21 124.1(2) . . ?
O2 C20 C19 112.7(2) . . ?
C21 C20 C19 123.2(2) . . ?
C22 C21 C20 113.9(2) . . ?
C22 C21 C25 125.0(2) . . ?
C20 C21 C25 121.0(2) . . ?
O3 C22 C21 125.5(2) . . ?
O3 C22 C23 112.5(2) . . ?
C21 C22 C23 121.9(2) . . ?
O4 C23 C24 124.3(2) . . ?
O4 C23 C22 113.0(2) . . ?
C24 C23 C22 122.7(2) . . ?
C19 C24 C23 114.3(2) . . ?
C19 C24 C29 124.4(2) . . ?
C23 C24 C29 121.3(2) . . ?
C26 C25 C28 110.1(4) . . ?
C26 C25 C27 110.9(4) . . ?
C28 C25 C27 103.1(3) . . ?
C26 C25 C21 108.7(2) . . ?
C28 C25 C21 110.3(2) . . ?
C27 C25 C21 113.7(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 111.5(5) . . ?
C30 C29 C32 108.2(5) . . ?
C31 C29 C32 102.9(5) . . ?
C30 C29 C24 110.3(3) . . ?
C31 C29 C24 114.8(3) . . ?
C32 C29 C24 108.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C34 113.1(3) . . ?
N5 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
N5 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N6 C34 C35 121.8(4) . . ?
N6 C34 C33 116.3(3) . . ?
C35 C34 C33 121.8(3) . . ?
C36 C35 C34 117.8(4) . . ?
C36 C35 H35A 121.1 . . ?
C34 C35 H35A 121.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36A 120.1 . . ?
C35 C36 H36A 120.1 . . ?
C36 C37 C38 120.3(5) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
N6 C38 C37 121.0(4) . . ?
N6 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C40 C39 N5 109.0(3) . . ?
C40 C39 H39A 109.9 . . ?
N5 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
N5 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
N7 C40 C41 120.6(4) . . ?
N7 C40 C39 115.4(3) . . ?
C41 C40 C39 123.8(3) . . ?
C42 C41 C40 119.4(4) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
C43 C42 C41 119.3(4) . . ?
C43 C42 H42A 120.4 . . ?
C41 C42 H42A 120.4 . . ?
C44 C43 C42 119.2(4) . . ?
C44 C43 H43A 120.4 . . ?
C42 C43 H43A 120.4 . . ?
N7 C44 C43 121.8(4) . . ?
N7 C44 H44A 119.1 . . ?
C43 C44 H44A 119.1 . . ?
N5 C45 C46 108.6(2) . . ?
N5 C45 H45A 110.0 . . ?
C46 C45 H45A 110.0 . . ?
N5 C45 H45B 110.0 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
N8 C46 C47 121.4(3) . . ?
N8 C46 C45 114.4(3) . . ?
C47 C46 C45 124.1(3) . . ?
C48 C47 C46 118.8(4) . . ?
C48 C47 H47A 120.6 . . ?
C46 C47 H47A 120.6 . . ?
C49 C48 C47 119.7(4) . . ?
C49 C48 H48A 120.1 . . ?
C47 C48 H48A 120.1 . . ?
C48 C49 C50 119.4(3) . . ?
C48 C49 H49A 120.3 . . ?
C50 C49 H49A 120.3 . . ?
N8 C50 C49 122.0(3) . . ?
N8 C50 H50A 119.0 . . ?
C49 C50 H50A 119.0 . . ?
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
Fe1 O2 1.940(2) . ?
Fe1 O1 1.960(2) . ?
Fe1 N2 1.970(3) . ?
Fe1 N3 1.988(3) . ?
Fe1 N4 2.004(3) . ?
Fe1 N1 2.014(3) . ?
Fe2 O3 1.9436(19) . ?
Fe2 O4 1.976(2) . ?
Fe2 N6 1.980(3) . ?
Fe2 N7 2.003(3) . ?
Fe2 N8 2.012(3) . ?
Fe2 N5 2.036(2) . ?
O1 C19 1.272(3) . ?
O2 C20 1.280(3) . ?
O3 C22 1.272(3) . ?
O4 C23 1.266(3) . ?
N1 C1 1.472(5) . ?
N1 C7 1.485(5) . ?
N1 C13 1.495(4) . ?
N2 C2 1.332(4) . ?
N2 C6 1.338(5) . ?
N3 C12 1.331(5) . ?
N3 C8 1.351(4) . ?
N4 C18 1.320(5) . ?
N4 C14 1.340(5) . ?
N5 C33 1.471(4) . ?
N5 C39 1.495(4) . ?
N5 C45 1.497(4) . ?
N6 C34 1.328(4) . ?
N6 C38 1.340(4) . ?
N7 C40 1.338(4) . ?
N7 C44 1.343(4) . ?
N8 C50 1.333(4) . ?
N8 C46 1.348(4) . ?
C1 C2 1.519(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.383(6) . ?
C3 C4 1.385(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.344(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.367(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.504(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.389(5) . ?
C9 C10 1.383(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.366(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.347(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.490(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.379(5) . ?
C15 C16 1.365(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.356(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.371(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.390(4) . ?
C19 C20 1.518(3) . ?
C20 C21 1.404(4) . ?
C21 C22 1.400(4) . ?
C21 C25 1.538(4) . ?
C22 C23 1.530(3) . ?
C23 C24 1.400(4) . ?
C24 C29 1.542(4) . ?
C25 C26 1.489(5) . ?
C25 C28 1.521(4) . ?
C25 C27 1.535(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.458(6) . ?
C29 C31 1.478(6) . ?
C29 C32 1.538(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.499(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.393(5) . ?
C35 C36 1.379(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.341(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.371(5) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.486(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.383(5) . ?
C41 C42 1.376(6) . ?
C41 H41A 0.9300 . ?
C42 C43 1.369(7) . ?
C42 H42A 0.9300 . ?
C43 C44 1.363(6) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C46 1.504(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.377(4) . ?
C47 C48 1.370(6) . ?
C47 H47A 0.9300 . ?
C48 C49 1.352(5) . ?
C48 H48A 0.9300 . ?
C49 C50 1.372(5) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 1.000 410.1 151.7
2 0.500 1.000 1.500 410.0 151.6
3 0.226 0.120 0.627 12.9 -1.0
4 0.226 0.380 0.127 12.9 -1.0
5 0.773 0.620 0.873 12.8 -0.9
6 0.773 0.880 0.373 12.8 -1.0
