#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317115.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_4317115
loop_
_publ_author_name
'Zhaoping Ni'
'Matthew P. Shores'
_publ_section_title
;
 Supramolecular Effects on Anion-Dependent Spin-State Switching Properties
 in Heteroleptic Iron(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10727
_journal_page_last               10735
_journal_paper_doi               10.1021/ic102004c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C43 H69 Fe2 N19, 4(C24 H20 B)'
_chemical_formula_sum            'C139 H149 B4 Fe2 N19'
_chemical_formula_weight         2240.71
_chemical_name_systematic
; 
 ? 
;
_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           'Bruker SHELXTL'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.6140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.3900(3)
_cell_length_b                   14.5330(2)
_cell_length_c                   20.3121(3)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.7735
_cell_measurement_theta_min      2.4185
_cell_volume                     6081.22(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58181
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.8666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         10366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0656
_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)+(0.1066P)²+7.4248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                8351
_reflns_number_total             10366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102004c_si_002_4.cif
_cod_data_source_block           3-LT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4317115
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 0.23401(2) 1.02244(3) 0.19386(2) 0.02729(15) Uani 1 1 d . . .
N1 N 0.15346(12) 0.97048(17) 0.22636(13) 0.0274(6) Uani 1 1 d . B .
N2 N 0.09984(13) 0.8328(2) 0.24023(15) 0.0393(7) Uani 1 1 d . B .
H2A H 0.0951 0.7739 0.2303 0.047 Uiso 1 1 calc R . .
N3 N 0.17766(16) 0.7429(2) 0.17108(15) 0.0423(7) Uani 1 1 d . A .
H3C H 0.1426 0.7168 0.1773 0.051 Uiso 1 1 calc R . .
N4 N 0.23863(12) 0.87932(19) 0.17998(13) 0.0318(6) Uani 1 1 d . A .
N9 N 0.19315(13) 1.15783(18) 0.19558(13) 0.0301(6) Uani 1 1 d . B .
N10 N 0.17434(16) 1.0440(2) 0.09021(15) 0.0446(8) Uani 1 1 d . B .
H10A H 0.1982 1.0733 0.0649 0.053 Uiso 1 1 calc R . .
H10B H 0.1607 0.9883 0.0699 0.053 Uiso 1 1 calc R . .
B1 B 0.36136(18) 0.4502(3) 0.14886(18) 0.0295(8) Uani 1 1 d . . .
B2 B 0.14727(16) 0.5812(2) 0.38359(17) 0.0259(7) Uani 1 1 d . . .
C1 C 0.11444(18) 1.0195(2) 0.2642(2) 0.0399(8) Uani 1 1 d . . .
H1A H 0.0750 1.0440 0.2315 0.048 Uiso 1 1 calc R B .
H1B H 0.1397 1.0723 0.2884 0.048 Uiso 1 1 calc R . .
C2 C 0.09464(17) 0.9586(2) 0.31550(18) 0.0367(8) Uani 1 1 d . B .
H2B H 0.1336 0.9384 0.3512 0.044 Uiso 1 1 calc R . .
H2C H 0.0662 0.9932 0.3379 0.044 Uiso 1 1 calc R . .
C3 C 0.05914(16) 0.8765(3) 0.27883(19) 0.0399(8) Uani 1 1 d . . .
H3A H 0.0500 0.8324 0.3122 0.048 Uiso 1 1 calc R B .
H3B H 0.0173 0.8959 0.2474 0.048 Uiso 1 1 calc R . .
C4 C 0.14456(14) 0.8822(2) 0.21983(15) 0.0278(7) Uani 1 1 d . . .
C5 C 0.18954(15) 0.8325(2) 0.18718(15) 0.0289(7) Uani 1 1 d . A .
C6 C 0.2224(3) 0.6888(3) 0.1434(3) 0.0681(13) Uani 1 1 d . . .
H6B H 0.2542 0.6573 0.1813 0.082 Uiso 0.768(11) 1 calc PR A 1
H6C H 0.1978 0.6411 0.1122 0.082 Uiso 0.768(11) 1 calc PR A 1
H6D H 0.2048 0.6807 0.0934 0.082 Uiso 0.232(11) 1 d PR A 2
H6E H 0.2290 0.6273 0.1651 0.082 Uiso 0.232(11) 1 d PR A 2
C7 C 0.2566(2) 0.7468(3) 0.1067(3) 0.0446(16) Uiso 0.768(11) 1 d P A 1
H7B H 0.2264 0.7677 0.0634 0.054 Uiso 0.768(11) 1 calc PR A 1
H7C H 0.2919 0.7112 0.0955 0.054 Uiso 0.768(11) 1 calc PR A 1
C7A C 0.2868(10) 0.7414(13) 0.1581(11) 0.058(6) Uiso 0.232(11) 1 d P A 2
H7D H 0.3115 0.7270 0.2057 0.069 Uiso 0.232(11) 1 calc PR A 2
H7E H 0.3118 0.7161 0.1278 0.069 Uiso 0.232(11) 1 calc PR A 2
C8 C 0.28587(17) 0.8320(3) 0.15133(18) 0.0421(9) Uani 1 1 d . . .
H8A H 0.3229 0.8117 0.1892 0.051 Uiso 0.768(11) 1 calc PR A 1
H8B H 0.3027 0.8760 0.1230 0.051 Uiso 0.768(11) 1 calc PR A 1
H8C H 0.2766 0.8468 0.1021 0.051 Uiso 0.232(11) 1 d PR A 2
H8D H 0.3299 0.8553 0.1741 0.051 Uiso 0.232(11) 1 d PR A 2
N5 N 0.3015(2) 1.0333(3) 0.2948(3) 0.0305(15) Uiso 0.75 1 d P B 1
N6 N 0.4110(2) 1.0420(3) 0.3542(3) 0.0378(9) Uiso 0.75 1 d P B 1
H6A H 0.4512 1.0446 0.3510 0.045 Uiso 0.75 1 calc PR B 1
N7 N 0.4394(2) 1.0671(3) 0.2295(2) 0.0460(10) Uiso 0.75 1 d P B 1
H7A H 0.4689 1.0734 0.2688 0.055 Uiso 0.75 1 calc PR B 1
N8 N 0.32899(18) 1.0489(3) 0.17628(19) 0.0303(8) Uiso 0.75 1 d P B 1
C9 C 0.2847(2) 1.0239(3) 0.3595(2) 0.0364(10) Uiso 0.75 1 d P B 1
H9A H 0.2828 0.9578 0.3703 0.044 Uiso 0.75 1 calc PR B 1
H9B H 0.2410 1.0504 0.3545 0.044 Uiso 0.75 1 calc PR B 1
C10 C 0.3319(2) 1.0703(4) 0.4173(3) 0.0460(12) Uiso 0.75 1 d P B 1
H10C H 0.3209 1.0566 0.4606 0.055 Uiso 0.75 1 calc PR B 1
H10D H 0.3294 1.1378 0.4103 0.055 Uiso 0.75 1 calc PR B 1
C11 C 0.3998(3) 1.0371(4) 0.4216(4) 0.0514(16) Uiso 0.75 1 d P B 1
H11A H 0.4319 1.0759 0.4541 0.062 Uiso 0.75 1 calc PR B 1
H11B H 0.4051 0.9728 0.4384 0.062 Uiso 0.75 1 calc PR B 1
C12 C 0.3623(2) 1.0426(3) 0.2970(2) 0.0271(9) Uiso 0.75 1 d P B 1
C13 C 0.37751(19) 1.0541(3) 0.2295(2) 0.0264(9) Uiso 0.75 1 d P B 1
C14 C 0.4599(3) 1.0712(5) 0.1657(3) 0.0641(16) Uiso 0.75 1 d P B 1
H14A H 0.5034 1.0430 0.1730 0.077 Uiso 0.75 1 calc PR B 1
H14B H 0.4625 1.1360 0.1518 0.077 Uiso 0.75 1 calc PR B 1
C15 C 0.4093(3) 1.0178(4) 0.1085(3) 0.0517(13) Uiso 0.75 1 d P B 1
H15A H 0.4105 0.9510 0.1186 0.062 Uiso 0.75 1 calc PR B 1
H15B H 0.4177 1.0271 0.0634 0.062 Uiso 0.75 1 calc PR B 1
C16 C 0.3423(2) 1.0601(4) 0.1097(3) 0.0427(11) Uiso 0.75 1 d P B 1
H16A H 0.3420 1.1265 0.0986 0.051 Uiso 0.75 1 calc PR B 1
H16B H 0.3074 1.0301 0.0741 0.051 Uiso 0.75 1 calc PR B 1
N5A N 0.2950(7) 1.0290(9) 0.2771(8) 0.025(4) Uiso 0.25 1 d P B 2
C9A C 0.2942(7) 0.9873(11) 0.3377(8) 0.039(3) Uiso 0.25 1 d P B 2
H9C H 0.2556 0.9574 0.3410 0.047 Uiso 0.25 1 calc PR B 2
C10A C 0.3471(8) 0.9874(11) 0.3932(9) 0.050(4) Uiso 0.25 1 d P B 2
H10E H 0.3435 0.9575 0.4336 0.060 Uiso 0.25 1 calc PR B 2
C11A C 0.4046(10) 1.0281(13) 0.3939(14) 0.057(5) Uiso 0.25 1 d P B 2
H11C H 0.4412 1.0252 0.4327 0.069 Uiso 0.25 1 calc PR B 2
C12A C 0.4070(8) 1.0775(12) 0.3299(9) 0.043(4) Uiso 0.25 1 d P B 2
H12A H 0.4443 1.1117 0.3281 0.051 Uiso 0.25 1 calc PR B 2
C13A C 0.3521(7) 1.0723(11) 0.2720(8) 0.038(3) Uiso 0.25 1 d P B 2
C14A C 0.3476(7) 1.1194(10) 0.2064(7) 0.041(3) Uiso 0.25 1 d P B 2
H14C H 0.3377 1.1854 0.2105 0.049 Uiso 0.25 1 calc PR B 2
H14D H 0.3898 1.1150 0.1952 0.049 Uiso 0.25 1 calc PR B 2
N6A N 0.2985(6) 1.0788(8) 0.1536(6) 0.032(2) Uiso 0.25 1 d P B 2
H6F H 0.3162 1.0347 0.1315 0.039 Uiso 0.25 1 calc PR B 2
H6G H 0.2790 1.1228 0.1222 0.039 Uiso 0.25 1 calc PR B 2
C17 C 0.21111(18) 1.2186(2) 0.24703(18) 0.0361(8) Uani 1 1 d . . .
H17A H 0.2521 1.2114 0.2794 0.043 Uiso 1 1 calc R B .
C18 C 0.1720(2) 1.2914(2) 0.2546(2) 0.0469(10) Uani 1 1 d . B .
H18A H 0.1858 1.3335 0.2915 0.056 Uiso 1 1 calc R . .
C19 C 0.1127(2) 1.3017(3) 0.2077(2) 0.0496(10) Uani 1 1 d . . .
H19A H 0.0846 1.3502 0.2127 0.060 Uiso 1 1 calc R B .
C20 C 0.09421(17) 1.2419(2) 0.1538(2) 0.0407(9) Uani 1 1 d . B .
H20A H 0.0537 1.2491 0.1205 0.049 Uiso 1 1 calc R . .
C21 C 0.13600(15) 1.1705(2) 0.14877(17) 0.0319(7) Uani 1 1 d . . .
C22 C 0.11773(18) 1.1006(3) 0.09211(18) 0.0423(9) Uani 1 1 d . B .
H22A H 0.0827 1.0605 0.0993 0.051 Uiso 1 1 calc R . .
H22B H 0.1011 1.1326 0.0478 0.051 Uiso 1 1 calc R . .
C23 C 0.39830(15) 0.5507(2) 0.15376(16) 0.0300(7) Uani 1 1 d . . .
C24 C 0.42159(16) 0.5823(2) 0.09993(18) 0.0369(8) Uani 1 1 d . . .
H24A H 0.4188 0.5426 0.0621 0.044 Uiso 1 1 calc R . .
C25 C 0.44866(17) 0.6693(3) 0.0991(2) 0.0497(10) Uani 1 1 d . . .
H25A H 0.4630 0.6883 0.0608 0.060 Uiso 1 1 calc R . .
C26 C 0.45463(18) 0.7278(3) 0.1541(3) 0.0602(13) Uani 1 1 d . . .
H26A H 0.4732 0.7872 0.1544 0.072 Uiso 1 1 calc R . .
C27 C 0.4332(2) 0.6983(3) 0.2085(3) 0.0638(13) Uani 1 1 d . . .
H27A H 0.4373 0.7375 0.2468 0.077 Uiso 1 1 calc R . .
C28 C 0.40580(19) 0.6125(3) 0.2082(2) 0.0484(9) Uani 1 1 d . . .
H28A H 0.3914 0.5944 0.2466 0.058 Uiso 1 1 calc R . .
C29 C 0.28695(15) 0.4601(2) 0.09797(15) 0.0291(7) Uani 1 1 d . . .
C30 C 0.26922(15) 0.5256(2) 0.04630(16) 0.0296(7) Uani 1 1 d . . .
H30A H 0.3009 0.5686 0.0410 0.036 Uiso 1 1 calc R . .
C31 C 0.20674(16) 0.5308(2) 0.00193(17) 0.0342(7) Uani 1 1 d . . .
H31A H 0.1969 0.5765 -0.0328 0.041 Uiso 1 1 calc R . .
C32 C 0.15951(17) 0.4698(2) 0.00844(17) 0.0379(8) Uani 1 1 d . . .
H32A H 0.1170 0.4731 -0.0215 0.046 Uiso 1 1 calc R . .
C33 C 0.17469(18) 0.4044(3) 0.05862(19) 0.0457(9) Uani 1 1 d . . .
H33A H 0.1426 0.3617 0.0636 0.055 Uiso 1 1 calc R . .
C34 C 0.23690(17) 0.4002(3) 0.10225(18) 0.0433(9) Uani 1 1 d . . .
H34A H 0.2460 0.3543 0.1368 0.052 Uiso 1 1 calc R . .
C35 C 0.35616(15) 0.4151(2) 0.22383(17) 0.0358(8) Uani 1 1 d . . .
C36 C 0.31649(18) 0.4632(3) 0.25757(18) 0.0474(10) Uani 1 1 d . . .
H36A H 0.2930 0.5152 0.2357 0.057 Uiso 1 1 calc R . .
C37 C 0.3104(2) 0.4376(4) 0.3214(2) 0.0719(16) Uani 1 1 d . . .
H37A H 0.2841 0.4728 0.3429 0.086 Uiso 1 1 calc R . .
C38 C 0.3430(2) 0.3605(5) 0.3536(2) 0.087(2) Uani 1 1 d . . .
H38A H 0.3388 0.3421 0.3970 0.105 Uiso 1 1 calc R . .
C39 C 0.3816(2) 0.3108(4) 0.3219(2) 0.0734(16) Uani 1 1 d . . .
H39A H 0.4037 0.2575 0.3434 0.088 Uiso 1 1 calc R . .
C40 C 0.38797(17) 0.3385(3) 0.2586(2) 0.0485(10) Uani 1 1 d . . .
H40A H 0.4153 0.3036 0.2381 0.058 Uiso 1 1 calc R . .
C41 C 0.40325(16) 0.3762(2) 0.11654(16) 0.0317(7) Uani 1 1 d . . .
C42 C 0.3768(2) 0.3165(3) 0.0642(2) 0.0633(13) Uani 1 1 d . . .
H42A H 0.3310 0.3152 0.0460 0.076 Uiso 1 1 calc R . .
C43 C 0.4150(3) 0.2575(4) 0.0365(3) 0.0895(19) Uani 1 1 d . . .
H43A H 0.3947 0.2175 -0.0001 0.107 Uiso 1 1 calc R . .
C44 C 0.4812(3) 0.2569(3) 0.0616(3) 0.0677(13) Uani 1 1 d . . .
H44A H 0.5072 0.2178 0.0423 0.081 Uiso 1 1 calc R . .
C45 C 0.5086(2) 0.3133(3) 0.1144(2) 0.0507(10) Uani 1 1 d . . .
H45A H 0.5544 0.3129 0.1333 0.061 Uiso 1 1 calc R . .
C46 C 0.47077(18) 0.3713(2) 0.1410(2) 0.0419(8) Uani 1 1 d . . .
H46A H 0.4917 0.4102 0.1780 0.050 Uiso 1 1 calc R . .
C47 C 0.21780(15) 0.6319(3) 0.39647(16) 0.0341(8) Uani 1 1 d . . .
C48 C 0.26005(18) 0.6341(4) 0.46197(18) 0.0579(12) Uani 1 1 d . . .
H48A H 0.2482 0.6020 0.4976 0.069 Uiso 1 1 calc R . .
C49 C 0.3187(2) 0.6811(5) 0.4774(2) 0.092(2) Uani 1 1 d . . .
H49A H 0.3467 0.6792 0.5224 0.110 Uiso 1 1 calc R . .
C50 C 0.3364(2) 0.7313(5) 0.4266(2) 0.098(2) Uani 1 1 d . . .
H50A H 0.3752 0.7666 0.4373 0.118 Uiso 1 1 calc R . .
C51 C 0.2968(2) 0.7285(4) 0.3611(2) 0.0643(14) Uani 1 1 d . . .
H51A H 0.3086 0.7606 0.3255 0.077 Uiso 1 1 calc R . .
C52 C 0.23947(16) 0.6789(3) 0.34699(17) 0.0408(9) Uani 1 1 d . . .
H52A H 0.2135 0.6767 0.3010 0.049 Uiso 1 1 calc R . .
C53 C 0.10828(14) 0.6344(2) 0.43288(15) 0.0271(7) Uani 1 1 d . . .
C54 C 0.11060(18) 0.7310(2) 0.43795(19) 0.0407(8) Uani 1 1 d . . .
H54A H 0.1340 0.7643 0.4121 0.049 Uiso 1 1 calc R . .
C55 C 0.0799(2) 0.7793(3) 0.4792(2) 0.0511(10) Uani 1 1 d . . .
H55A H 0.0825 0.8445 0.4808 0.061 Uiso 1 1 calc R . .
C56 C 0.04590(19) 0.7340(3) 0.5177(2) 0.0478(10) Uani 1 1 d . . .
H56A H 0.0249 0.7674 0.5459 0.057 Uiso 1 1 calc R . .
C57 C 0.04254(16) 0.6387(2) 0.51481(16) 0.0347(8) Uani 1 1 d . . .
H57A H 0.0198 0.6061 0.5417 0.042 Uiso 1 1 calc R . .
C58 C 0.07265(14) 0.5911(2) 0.47240(14) 0.0258(6) Uani 1 1 d . . .
H58A H 0.0688 0.5259 0.4702 0.031 Uiso 1 1 calc R . .
C59 C 0.10610(15) 0.5887(2) 0.30266(15) 0.0271(7) Uani 1 1 d . . .
C60 C 0.04689(15) 0.6341(2) 0.27892(17) 0.0328(7) Uani 1 1 d . . .
H60A H 0.0282 0.6630 0.3110 0.039 Uiso 1 1 calc R . .
C61 C 0.01423(18) 0.6385(3) 0.20960(19) 0.0447(10) Uani 1 1 d . . .
H61A H -0.0259 0.6706 0.1955 0.054 Uiso 1 1 calc R . .
C62 C 0.0393(2) 0.5972(3) 0.16166(18) 0.0499(11) Uani 1 1 d . . .
H62A H 0.0171 0.6009 0.1145 0.060 Uiso 1 1 calc R . .
C63 C 0.0974(2) 0.5500(3) 0.18309(18) 0.0458(9) Uani 1 1 d . . .
H63A H 0.1152 0.5202 0.1506 0.055 Uiso 1 1 calc R . .
C64 C 0.12984(17) 0.5463(2) 0.25221(17) 0.0356(8) Uani 1 1 d . . .
H64A H 0.1697 0.5137 0.2659 0.043 Uiso 1 1 calc R . .
C65 C 0.15305(17) 0.4703(2) 0.40191(16) 0.0339(8) Uani 1 1 d . . .
C66 C 0.0969(2) 0.4156(2) 0.38449(19) 0.0440(9) Uani 1 1 d . . .
H66A H 0.0571 0.4440 0.3613 0.053 Uiso 1 1 calc R . .
C67 C 0.0964(3) 0.3227(3) 0.3993(3) 0.0745(17) Uani 1 1 d . . .
H67A H 0.0568 0.2894 0.3870 0.089 Uiso 1 1 calc R . .
C68 C 0.1528(4) 0.2788(4) 0.4314(3) 0.101(3) Uani 1 1 d . . .
H68A H 0.1528 0.2150 0.4416 0.121 Uiso 1 1 calc R . .
C69 C 0.2088(3) 0.3276(4) 0.4484(3) 0.0826(19) Uani 1 1 d . . .
H69A H 0.2483 0.2974 0.4705 0.099 Uiso 1 1 calc R . .
C70 C 0.2097(2) 0.4226(3) 0.4339(2) 0.0549(11) Uani 1 1 d . . .
H70A H 0.2498 0.4547 0.4462 0.066 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'
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
N5A Fe1 N6A 87.5(5) . . ?
N5A Fe1 N4 97.3(4) . . ?
N6A Fe1 N4 107.0(3) . . ?
N5A Fe1 N1 99.5(4) . . ?
N6A Fe1 N1 171.8(4) . . ?
N4 Fe1 N1 76.32(10) . . ?
N5A Fe1 N9 97.3(4) . . ?
N6A Fe1 N9 87.7(4) . . ?
N4 Fe1 N9 159.62(10) . . ?
N1 Fe1 N9 87.34(10) . . ?
N5A Fe1 N10 166.0(4) . . ?
N6A Fe1 N10 80.3(4) . . ?
N4 Fe1 N10 92.84(11) . . ?
N1 Fe1 N10 92.18(12) . . ?
N9 Fe1 N10 75.46(11) . . ?
N5A Fe1 N5 3.4(5) . . ?
N6A Fe1 N5 90.0(4) . . ?
N4 Fe1 N5 98.93(15) . . ?
N1 Fe1 N5 96.92(15) . . ?
N9 Fe1 N5 95.02(15) . . ?
N10 Fe1 N5 166.53(16) . . ?
N5A Fe1 N8 71.4(4) . . ?
N6A Fe1 N8 21.8(3) . . ?
N4 Fe1 N8 94.18(12) . . ?
N1 Fe1 N8 166.17(12) . . ?
N9 Fe1 N8 103.89(12) . . ?
N10 Fe1 N8 98.38(14) . . ?
N5 Fe1 N8 74.37(16) . . ?
C4 N1 C1 116.5(3) . . ?
C4 N1 Fe1 115.1(2) . . ?
C1 N1 Fe1 127.6(2) . . ?
C4 N2 C3 120.5(3) . . ?
C4 N2 H2A 119.8 . . ?
C3 N2 H2A 119.8 . . ?
C5 N3 C6 120.8(3) . . ?
C5 N3 H3C 119.6 . . ?
C6 N3 H3C 119.6 . . ?
C5 N4 C8 117.8(3) . . ?
C5 N4 Fe1 115.9(2) . . ?
C8 N4 Fe1 125.4(2) . . ?
C17 N9 C21 118.4(3) . . ?
C17 N9 Fe1 125.5(2) . . ?
C21 N9 Fe1 114.1(2) . . ?
C22 N10 Fe1 109.2(2) . . ?
C22 N10 H10A 109.8 . . ?
Fe1 N10 H10A 109.8 . . ?
C22 N10 H10B 109.8 . . ?
Fe1 N10 H10B 109.8 . . ?
H10A N10 H10B 108.3 . . ?
C35 B1 C41 110.4(3) . . ?
C35 B1 C23 111.7(3) . . ?
C41 B1 C23 107.4(3) . . ?
C35 B1 C29 108.3(3) . . ?
C41 B1 C29 110.1(3) . . ?
C23 B1 C29 109.0(3) . . ?
C47 B2 C59 110.6(2) . . ?
C47 B2 C65 113.2(3) . . ?
C59 B2 C65 106.1(2) . . ?
C47 B2 C53 106.6(2) . . ?
C59 B2 C53 110.6(2) . . ?
C65 B2 C53 109.8(2) . . ?
N1 C1 C2 112.5(3) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 108.7(3) . . ?
C3 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C3 C2 H2C 109.9 . . ?
C1 C2 H2C 109.9 . . ?
H2B C2 H2C 108.3 . . ?
N2 C3 C2 108.4(3) . . ?
N2 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N1 C4 N2 126.3(3) . . ?
N1 C4 C5 115.4(3) . . ?
N2 C4 C5 118.3(3) . . ?
N4 C5 N3 125.9(3) . . ?
N4 C5 C4 115.8(3) . . ?
N3 C5 C4 118.2(3) . . ?
C7 C6 N3 111.0(4) . . ?
N3 C6 C7A 107.6(8) . . ?
C7 C6 H6B 109.4 . . ?
N3 C6 H6B 109.4 . . ?
C7A C6 H6B 71.7 . . ?
C7 C6 H6C 109.4 . . ?
N3 C6 H6C 109.4 . . ?
C7A C6 H6C 140.3 . . ?
H6B C6 H6C 108.0 . . ?
C7 C6 H6D 69.4 . . ?
N3 C6 H6D 110.4 . . ?
C7A C6 H6D 109.5 . . ?
H6B C6 H6D 137.2 . . ?
C7 C6 H6E 136.4 . . ?
N3 C6 H6E 110.1 . . ?
C7A C6 H6E 110.6 . . ?
H6C C6 H6E 69.0 . . ?
H6D C6 H6E 108.6 . . ?
C6 C7 C8 110.0(4) . . ?
C8 C7 H6D 143.8 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H6D C7 H7B 75.6 . . ?
C6 C7 H7C 109.7 . . ?
C8 C7 H7C 109.7 . . ?
H6D C7 H7C 101.9 . . ?
H7B C7 H7C 108.2 . . ?
C6 C7 H8C 140.9 . . ?
H6D C7 H8C 147.2 . . ?
H7B C7 H8C 77.3 . . ?
H7C C7 H8C 103.9 . . ?
C8 C7A C6 119.3(14) . . ?
C8 C7A H7D 107.5 . . ?
C6 C7A H7D 107.5 . . ?
C8 C7A H7E 107.5 . . ?
C6 C7A H7E 107.5 . . ?
H7D C7A H7E 107.0 . . ?
C7A C8 N4 114.7(9) . . ?
N4 C8 C7 113.0(3) . . ?
C7A C8 H8A 68.6 . . ?
N4 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C7A C8 H8B 134.8 . . ?
N4 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C7A C8 H8C 108.3 . . ?
N4 C8 H8C 109.1 . . ?
C7 C8 H8C 69.2 . . ?
H8A C8 H8C 138.7 . . ?
C7A C8 H8D 107.8 . . ?
N4 C8 H8D 108.9 . . ?
C7 C8 H8D 136.4 . . ?
H8B C8 H8D 66.7 . . ?
H8C C8 H8D 107.8 . . ?
C12 N5 C9 117.8(5) . . ?
C12 N5 Fe1 116.5(4) . . ?
C9 N5 Fe1 125.5(3) . . ?
C12 N6 C11 122.1(4) . . ?
C12 N6 H6A 118.9 . . ?
C11 N6 H6A 118.9 . . ?
C13 N7 C14 122.3(4) . . ?
C13 N7 H7A 118.9 . . ?
C14 N7 H7A 118.9 . . ?
C13 N8 C16 117.2(4) . . ?
C13 N8 Fe1 116.6(3) . . ?
C16 N8 Fe1 126.1(3) . . ?
N5 C9 C10 112.9(4) . . ?
N5 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N5 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 109.7(5) . . ?
C9 C10 H10C 109.7 . . ?
C11 C10 H10C 109.7 . . ?
C9 C10 H10D 109.7 . . ?
C11 C10 H10D 109.7 . . ?
H10C C10 H10D 108.2 . . ?
N6 C11 C10 109.3(5) . . ?
N6 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
N6 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N5 C12 N6 124.8(5) . . ?
N5 C12 C13 116.2(4) . . ?
N6 C12 C13 119.0(4) . . ?
N8 C13 N7 125.7(4) . . ?
N8 C13 C12 116.0(4) . . ?
N7 C13 C12 118.3(4) . . ?
N7 C14 C15 108.8(5) . . ?
N7 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N7 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C14 C15 C16 104.3(4) . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
N8 C16 C15 112.1(4) . . ?
N8 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N8 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C9A N5A C13A 119.0(15) . . ?
C9A N5A Fe1 128.5(11) . . ?
C13A N5A Fe1 111.8(11) . . ?
C10A C9A N5A 122.0(15) . . ?
C10A C9A H9C 119.0 . . ?
N5A C9A H9C 119.0 . . ?
C11A C10A C9A 123.7(18) . . ?
C11A C10A H10E 118.2 . . ?
C9A C10A H10E 118.2 . . ?
C10A C11A C12A 116.2(18) . . ?
C10A C11A H11C 121.9 . . ?
C12A C11A H11C 121.9 . . ?
C13A C12A C11A 118.6(15) . . ?
C13A C12A H12A 120.7 . . ?
C11A C12A H12A 120.7 . . ?
N5A C13A C12A 120.3(15) . . ?
N5A C13A C14A 115.4(14) . . ?
C12A C13A C14A 124.0(14) . . ?
N6A C14A C13A 110.2(12) . . ?
N6A C14A H14C 109.6 . . ?
C13A C14A H14C 109.6 . . ?
N6A C14A H14D 109.6 . . ?
C13A C14A H14D 109.6 . . ?
H14C C14A H14D 108.1 . . ?
C14A N6A Fe1 108.7(9) . . ?
C14A N6A H6F 109.9 . . ?
Fe1 N6A H6F 109.9 . . ?
C14A N6A H6G 109.9 . . ?
Fe1 N6A H6G 109.9 . . ?
H6F N6A H6G 108.3 . . ?
N9 C17 C18 122.3(4) . . ?
N9 C17 H17A 118.8 . . ?
C18 C17 H17A 118.8 . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 118.6(3) . . ?
C19 C20 H20A 120.7 . . ?
C21 C20 H20A 120.7 . . ?
N9 C21 C20 122.0(3) . . ?
N9 C21 C22 116.6(3) . . ?
C20 C21 C22 121.3(3) . . ?
N10 C22 C21 110.5(3) . . ?
N10 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
N10 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C28 114.7(3) . . ?
C24 C23 B1 120.7(3) . . ?
C28 C23 B1 124.5(3) . . ?
C25 C24 C23 123.1(4) . . ?
C25 C24 H24A 118.4 . . ?
C23 C24 H24A 118.4 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C27 C26 C25 118.7(4) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C27 C28 C23 122.9(4) . . ?
C27 C28 H28A 118.5 . . ?
C23 C28 H28A 118.5 . . ?
C30 C29 C34 114.5(3) . . ?
C30 C29 B1 123.5(3) . . ?
C34 C29 B1 122.0(3) . . ?
C29 C30 C31 122.9(3) . . ?
C29 C30 H30A 118.6 . . ?
C31 C30 H30A 118.6 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C34 C29 123.4(3) . . ?
C33 C34 H34A 118.3 . . ?
C29 C34 H34A 118.3 . . ?
C40 C35 C36 115.1(3) . . ?
C40 C35 B1 125.0(3) . . ?
C36 C35 B1 119.8(3) . . ?
C37 C36 C35 122.7(4) . . ?
C37 C36 H36A 118.6 . . ?
C35 C36 H36A 118.6 . . ?
C36 C37 C38 119.7(4) . . ?
C36 C37 H37A 120.2 . . ?
C38 C37 H37A 120.2 . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C39 C40 C35 123.0(4) . . ?
C39 C40 H40A 118.5 . . ?
C35 C40 H40A 118.5 . . ?
C42 C41 C46 114.5(3) . . ?
C42 C41 B1 124.6(3) . . ?
C46 C41 B1 120.9(3) . . ?
C41 C42 C43 122.4(4) . . ?
C41 C42 H42A 118.8 . . ?
C43 C42 H42A 118.8 . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C45 C44 C43 118.4(4) . . ?
C45 C44 H44A 120.8 . . ?
C43 C44 H44A 120.8 . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C45 C46 C41 123.6(4) . . ?
C45 C46 H46A 118.2 . . ?
C41 C46 H46A 118.2 . . ?
C48 C47 C52 114.9(3) . . ?
C48 C47 B2 119.8(3) . . ?
C52 C47 B2 125.2(3) . . ?
C49 C48 C47 122.7(4) . . ?
C49 C48 H48A 118.6 . . ?
C47 C48 H48A 118.6 . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C51 C50 C49 118.7(4) . . ?
C51 C50 H50A 120.6 . . ?
C49 C50 H50A 120.6 . . ?
C50 C51 C52 119.8(4) . . ?
C50 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
C51 C52 C47 123.7(3) . . ?
C51 C52 H52A 118.2 . . ?
C47 C52 H52A 118.2 . . ?
C58 C53 C54 114.9(3) . . ?
C58 C53 B2 125.3(3) . . ?
C54 C53 B2 119.7(3) . . ?
C55 C54 C53 122.4(3) . . ?
C55 C54 H54A 118.8 . . ?
C53 C54 H54A 118.8 . . ?
C56 C55 C54 120.8(3) . . ?
C56 C55 H55A 119.6 . . ?
C54 C55 H55A 119.6 . . ?
C55 C56 C57 119.0(3) . . ?
C55 C56 H56A 120.5 . . ?
C57 C56 H56A 120.5 . . ?
C56 C57 C58 119.7(3) . . ?
C56 C57 H57A 120.1 . . ?
C58 C57 H57A 120.1 . . ?
C57 C58 C53 123.2(3) . . ?
C57 C58 H58A 118.4 . . ?
C53 C58 H58A 118.4 . . ?
C60 C59 C64 115.4(3) . . ?
C60 C59 B2 124.7(3) . . ?
C64 C59 B2 119.9(3) . . ?
C59 C60 C61 122.2(3) . . ?
C59 C60 H60A 118.9 . . ?
C61 C60 H60A 118.9 . . ?
C62 C61 C60 120.8(4) . . ?
C62 C61 H61A 119.6 . . ?
C60 C61 H61A 119.6 . . ?
C61 C62 C63 119.0(3) . . ?
C61 C62 H62A 120.5 . . ?
C63 C62 H62A 120.5 . . ?
C62 C63 C64 119.9(4) . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C63 C64 C59 122.7(4) . . ?
C63 C64 H64A 118.6 . . ?
C59 C64 H64A 118.6 . . ?
C70 C65 C66 114.4(4) . . ?
C70 C65 B2 126.4(3) . . ?
C66 C65 B2 119.2(3) . . ?
C67 C66 C65 123.6(5) . . ?
C67 C66 H66A 118.2 . . ?
C65 C66 H66A 118.2 . . ?
C68 C67 C66 120.2(5) . . ?
C68 C67 H67A 119.9 . . ?
C66 C67 H67A 119.9 . . ?
C69 C68 C67 118.9(5) . . ?
C69 C68 H68A 120.5 . . ?
C67 C68 H68A 120.5 . . ?
C68 C69 C70 121.3(5) . . ?
C68 C69 H69A 119.4 . . ?
C70 C69 H69A 119.4 . . ?
C65 C70 C69 121.6(5) . . ?
C65 C70 H70A 119.2 . . ?
C69 C70 H70A 119.2 . . ?
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 N5A 1.840(15) . ?
Fe1 N6A 1.962(11) . ?
Fe1 N4 2.105(3) . ?
Fe1 N1 2.142(3) . ?
Fe1 N9 2.157(3) . ?
Fe1 N10 2.171(3) . ?
Fe1 N5 2.172(5) . ?
Fe1 N8 2.189(4) . ?
N1 C4 1.298(4) . ?
N1 C1 1.462(4) . ?
N2 C4 1.348(4) . ?
N2 C3 1.464(5) . ?
N2 H2A 0.8800 . ?
N3 C5 1.350(4) . ?
N3 C6 1.464(5) . ?
N3 H3C 0.8800 . ?
N4 C5 1.292(4) . ?
N4 C8 1.466(4) . ?
N9 C17 1.343(4) . ?
N9 C21 1.344(4) . ?
N10 C22 1.473(5) . ?
N10 H10A 0.9200 . ?
N10 H10B 0.9200 . ?
B1 C35 1.638(5) . ?
B1 C41 1.645(5) . ?
B1 C23 1.651(5) . ?
B1 C29 1.654(5) . ?
B2 C47 1.636(4) . ?
B2 C59 1.646(4) . ?
B2 C65 1.651(5) . ?
B2 C53 1.657(5) . ?
C1 C2 1.512(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.500(5) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.494(4) . ?
C6 C7 1.447(7) . ?
C6 C7A 1.53(2) . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C6 H6E 0.9900 . ?
C7 C8 1.563(6) . ?
C7 H7B 0.9900 . ?
C7 H7C 0.9900 . ?
C7A C8 1.324(19) . ?
C7A H7D 0.9900 . ?
C7A H7E 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
N5 C12 1.296(7) . ?
N5 C9 1.460(7) . ?
N6 C12 1.336(6) . ?
N6 C11 1.454(8) . ?
N6 H6A 0.8800 . ?
N7 C13 1.337(6) . ?
N7 C14 1.477(8) . ?
N7 H7A 0.8800 . ?
N8 C13 1.284(6) . ?
N8 C16 1.464(6) . ?
C9 C10 1.488(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.512(8) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.501(6) . ?
C14 C15 1.565(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.566(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N5A C9A 1.38(2) . ?
N5A C13A 1.40(2) . ?
C9A C10A 1.37(2) . ?
C9A H9C 0.9500 . ?
C10A C11A 1.36(3) . ?
C10A H10E 0.9500 . ?
C11A C12A 1.50(3) . ?
C11A H11C 0.9500 . ?
C12A C13A 1.42(2) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.48(2) . ?
C14A N6A 1.413(18) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
N6A H6F 0.9200 . ?
N6A H6G 0.9200 . ?
C17 C18 1.383(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.373(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.371(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.392(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.505(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.396(5) . ?
C23 C28 1.399(5) . ?
C24 C25 1.392(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.374(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.377(6) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(4) . ?
C29 C34 1.400(5) . ?
C30 C31 1.398(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.377(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.368(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.387(5) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C40 1.394(5) . ?
C35 C36 1.411(5) . ?
C36 C37 1.387(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.388(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.379(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.388(5) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.371(5) . ?
C41 C46 1.397(5) . ?
C42 C43 1.402(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.370(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.353(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.376(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.393(5) . ?
C47 C52 1.394(5) . ?
C48 C49 1.388(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.396(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.374(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.384(5) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C58 1.396(4) . ?
C53 C54 1.408(5) . ?
C54 C55 1.385(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.372(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.387(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.391(4) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.394(5) . ?
C59 C64 1.403(5) . ?
C60 C61 1.395(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.370(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.383(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.389(5) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 C70 1.395(5) . ?
C65 C66 1.403(5) . ?
C66 C67 1.384(6) . ?
C66 H66A 0.9500 . ?
C67 C68 1.365(9) . ?
C67 H67A 0.9500 . ?
C68 C69 1.355(9) . ?
C68 H68A 0.9500 . ?
C69 C70 1.412(7) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
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 0.000 0.000 85.7 21.9
2 1.000 0.000 0.500 41.5 10.2
3 0.500 0.500 0.500 85.7 21.9
4 0.000 0.500 0.000 41.5 10.2
