#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317116.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_4317116
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                 105.6650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.5986(4)
_cell_length_b                   14.6795(3)
_cell_length_c                   20.5912(3)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.39
_cell_volume                     6286.1(2)
_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      296(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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47423
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.256
_platon_squeeze_details
;
;
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         10713
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1478P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2242
_reflns_number_gt                7114
_reflns_number_total             10713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102004c_si_002_5.cif
_cod_data_source_block           3-RT
_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               4317116
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 0.23612(2) 1.02270(3) 0.19550(2) 0.04830(19) Uani 1 1 d . . .
N1 N 0.15471(14) 0.97010(18) 0.22936(15) 0.0532(7) Uani 1 1 d . B .
N2 N 0.10118(16) 0.8353(2) 0.24197(19) 0.0765(10) Uani 1 1 d . B .
H2A H 0.0967 0.7781 0.2328 0.092 Uiso 1 1 calc R . .
N3 N 0.17788(18) 0.7451(2) 0.17465(17) 0.0752(9) Uani 1 1 d . A .
H3C H 0.1447 0.7198 0.1824 0.090 Uiso 1 1 calc R . .
N4 N 0.23830(13) 0.87767(19) 0.18193(14) 0.0551(7) Uani 1 1 d . A .
B1 B 0.3605(2) 0.4505(3) 0.1472(2) 0.0541(10) Uani 1 1 d . . .
B2 B 0.14600(17) 0.5804(3) 0.38394(18) 0.0463(8) Uani 1 1 d . . .
C1 C 0.1153(2) 1.0186(3) 0.2660(2) 0.0690(11) Uani 1 1 d . . .
H1A H 0.0773 1.0425 0.2338 0.083 Uiso 1 1 calc R B .
H1B H 0.1395 1.0699 0.2897 0.083 Uiso 1 1 calc R . .
C2 C 0.0950(2) 0.9595(3) 0.3153(2) 0.0768(12) Uani 1 1 d . B .
H2B H 0.0668 0.9931 0.3363 0.092 Uiso 1 1 calc R . .
H2C H 0.1323 0.9398 0.3504 0.092 Uiso 1 1 calc R . .
C3 C 0.0601(2) 0.8780(3) 0.2782(2) 0.0782(12) Uani 1 1 d . . .
H3A H 0.0502 0.8352 0.3098 0.094 Uiso 1 1 calc R B .
H3B H 0.0201 0.8971 0.2468 0.094 Uiso 1 1 calc R . .
C4 C 0.14595(15) 0.8828(2) 0.22245(17) 0.0515(8) Uani 1 1 d . . .
C5 C 0.18970(16) 0.8330(2) 0.18999(16) 0.0505(8) Uani 1 1 d . A .
C6 C 0.2197(3) 0.6915(3) 0.1453(3) 0.1085(19) Uani 1 1 d . . .
H6B H 0.1942 0.6476 0.1141 0.130 Uiso 0.767(14) 1 calc PR A 1
H6C H 0.2500 0.6581 0.1807 0.130 Uiso 0.767(14) 1 calc PR A 1
H6D H 0.2248 0.6312 0.1654 0.130 Uiso 0.233(14) 1 d PR A 2
H6E H 0.2008 0.6849 0.0972 0.130 Uiso 0.233(14) 1 d PR A 2
C7 C 0.2550(3) 0.7496(4) 0.1096(4) 0.080(2) Uiso 0.767(14) 1 d P A 1
H7B H 0.2262 0.7703 0.0675 0.096 Uiso 0.767(14) 1 calc PR A 1
H7C H 0.2892 0.7146 0.0990 0.096 Uiso 0.767(14) 1 calc PR A 1
C7A C 0.2791(10) 0.7321(12) 0.1549(12) 0.074(7) Uiso 0.233(14) 1 d P A 2
H7D H 0.2985 0.7073 0.1214 0.089 Uiso 0.233(14) 1 calc PR A 2
H7E H 0.3056 0.7128 0.1987 0.089 Uiso 0.233(14) 1 calc PR A 2
C8 C 0.28342(19) 0.8306(3) 0.1521(2) 0.0701(11) Uani 1 1 d . . .
H8A H 0.3199 0.8104 0.1879 0.084 Uiso 0.767(14) 1 calc PR A 1
H8B H 0.2992 0.8733 0.1243 0.084 Uiso 0.767(14) 1 calc PR A 1
H8C H 0.3270 0.8480 0.1757 0.084 Uiso 0.233(14) 1 d PR A 2
H8D H 0.2757 0.8483 0.1052 0.084 Uiso 0.233(14) 1 d PR A 2
N5 N 0.3049(3) 1.0299(4) 0.2941(3) 0.055(2) Uiso 0.75 1 d P B 1
N6 N 0.4118(3) 1.0412(4) 0.3524(3) 0.0700(15) Uiso 0.75 1 d P B 1
H6A H 0.4503 1.0353 0.3488 0.084 Uiso 0.75 1 calc PR B 1
N7 N 0.4365(2) 1.0673(3) 0.2279(2) 0.0794(13) Uiso 0.75 1 d P B 1
H7A H 0.4655 1.0737 0.2656 0.095 Uiso 0.75 1 calc PR B 1
N8 N 0.3287(2) 1.0484(3) 0.1772(2) 0.0541(11) Uiso 0.75 1 d P B 1
C9 C 0.2873(3) 1.0258(5) 0.3582(3) 0.0706(18) Uiso 0.75 1 d P B 1
H9A H 0.2478 1.0598 0.3532 0.085 Uiso 0.75 1 calc PR B 1
H9B H 0.2784 0.9628 0.3668 0.085 Uiso 0.75 1 calc PR B 1
C10 C 0.3328(4) 1.0589(6) 0.4142(4) 0.117(2) Uiso 0.75 1 d P B 1
H10C H 0.3257 1.0296 0.4539 0.141 Uiso 0.75 1 calc PR B 1
H10D H 0.3248 1.1235 0.4179 0.141 Uiso 0.75 1 calc PR B 1
C11 C 0.4015(4) 1.0472(6) 0.4164(4) 0.099(3) Uiso 0.75 1 d P B 1
H11A H 0.4257 1.0983 0.4403 0.119 Uiso 0.75 1 calc PR B 1
H11B H 0.4176 0.9923 0.4415 0.119 Uiso 0.75 1 calc PR B 1
C12 C 0.3625(2) 1.0444(3) 0.2968(2) 0.0430(11) Uiso 0.75 1 d P B 1
C13 C 0.3767(2) 1.0541(3) 0.2285(2) 0.0431(9) Uiso 0.75 1 d P B 1
C14 C 0.4560(3) 1.0714(5) 0.1639(4) 0.104(2) Uiso 0.75 1 d P B 1
H14A H 0.4976 1.0427 0.1702 0.125 Uiso 0.75 1 calc PR B 1
H14B H 0.4595 1.1344 0.1513 0.125 Uiso 0.75 1 calc PR B 1
C15 C 0.4067(3) 1.0232(4) 0.1089(4) 0.0935(19) Uiso 0.75 1 d P B 1
H15A H 0.4092 0.9579 0.1162 0.112 Uiso 0.75 1 calc PR B 1
H15B H 0.4138 1.0361 0.0653 0.112 Uiso 0.75 1 calc PR B 1
C16 C 0.3413(3) 1.0591(4) 0.1119(3) 0.0776(15) Uiso 0.75 1 d P B 1
H16A H 0.3386 1.1233 0.1002 0.093 Uiso 0.75 1 calc PR B 1
H16B H 0.3081 1.0275 0.0783 0.093 Uiso 0.75 1 calc PR B 1
N5A N 0.3009(9) 1.0493(13) 0.2909(9) 0.053(6) Uiso 0.25 1 d P B 2
C9A C 0.2998(10) 0.9950(14) 0.3522(10) 0.074(6) Uiso 0.25 1 d P B 2
H9C H 0.2618 0.9648 0.3516 0.089 Uiso 0.25 1 calc PR B 2
C10A C 0.3481(8) 0.9863(11) 0.4067(8) 0.065(4) Uiso 0.25 1 d P B 2
H10E H 0.3388 0.9576 0.4432 0.078 Uiso 0.25 1 calc PR B 2
C11A C 0.4045(8) 1.0117(12) 0.4155(8) 0.053(4) Uiso 0.25 1 d P B 2
H11C H 0.4376 0.9994 0.4539 0.063 Uiso 0.25 1 calc PR B 2
C12A C 0.4142(7) 1.0764(12) 0.3433(8) 0.053(4) Uiso 0.25 1 d P B 2
H12A H 0.4494 1.1153 0.3494 0.063 Uiso 0.25 1 calc PR B 2
C13A C 0.3683(11) 1.0699(16) 0.2747(14) 0.097(7) Uiso 0.25 1 d P B 2
C14A C 0.3668(16) 1.114(3) 0.2119(17) 0.162(11) Uiso 0.25 1 d P B 2
H14D H 0.3652 1.1794 0.2172 0.195 Uiso 0.25 1 calc PR B 2
H14C H 0.4055 1.0991 0.1987 0.195 Uiso 0.25 1 calc PR B 2
N6A N 0.3165(7) 1.0867(11) 0.1656(7) 0.065(4) Uiso 0.25 1 d P B 2
H6G H 0.3300 1.0468 0.1392 0.079 Uiso 0.25 1 calc PR B 2
H6F H 0.3006 1.1353 0.1398 0.079 Uiso 0.25 1 calc PR B 2
N9 N 0.19314(14) 1.16006(18) 0.19478(14) 0.0553(7) Uani 1 1 d . B .
C17 C 0.2097(2) 1.2209(2) 0.2456(2) 0.0654(10) Uani 1 1 d . . .
H17A H 0.2492 1.2150 0.2774 0.078 Uiso 1 1 calc R B .
C18 C 0.1696(3) 1.2916(3) 0.2516(3) 0.0843(13) Uani 1 1 d . B .
H18A H 0.1819 1.3327 0.2871 0.101 Uiso 1 1 calc R . .
C19 C 0.1119(2) 1.3005(3) 0.2052(3) 0.0862(14) Uani 1 1 d . . .
H19A H 0.0841 1.3473 0.2092 0.103 Uiso 1 1 calc R B .
C20 C 0.0948(2) 1.2410(3) 0.1528(2) 0.0757(12) Uani 1 1 d . B .
H20A H 0.0557 1.2470 0.1203 0.091 Uiso 1 1 calc R . .
C21 C 0.13717(18) 1.1706(2) 0.14863(19) 0.0593(9) Uani 1 1 d . . .
C22 C 0.12023(19) 1.1017(3) 0.09238(19) 0.0718(11) Uani 1 1 d . B .
H22A H 0.0858 1.0630 0.0984 0.086 Uiso 1 1 calc R . .
H22B H 0.1048 1.1332 0.0496 0.086 Uiso 1 1 calc R . .
N10 N 0.17520(15) 1.0454(2) 0.09063(14) 0.0651(8) Uani 1 1 d . B .
H10A H 0.1984 1.0732 0.0661 0.078 Uiso 1 1 calc R . .
H10B H 0.1615 0.9915 0.0711 0.078 Uiso 1 1 calc R . .
C23 C 0.39752(17) 0.5495(2) 0.15264(17) 0.0561(9) Uani 1 1 d . . .
C24 C 0.41920(19) 0.5820(3) 0.0998(2) 0.0716(11) Uani 1 1 d . . .
H24A H 0.4157 0.5439 0.0629 0.086 Uiso 1 1 calc R . .
C25 C 0.4458(2) 0.6671(3) 0.0981(3) 0.0927(15) Uani 1 1 d . . .
H25A H 0.4588 0.6857 0.0607 0.111 Uiso 1 1 calc R . .
C26 C 0.4526(2) 0.7235(4) 0.1521(4) 0.109(2) Uani 1 1 d . . .
H26A H 0.4701 0.7813 0.1518 0.131 Uiso 1 1 calc R . .
C27 C 0.4334(3) 0.6940(4) 0.2071(3) 0.1068(19) Uani 1 1 d . . .
H27A H 0.4391 0.7312 0.2449 0.128 Uiso 1 1 calc R . .
C28 C 0.4058(2) 0.6099(3) 0.2060(2) 0.0790(12) Uani 1 1 d . . .
H28A H 0.3918 0.5923 0.2430 0.095 Uiso 1 1 calc R . .
C29 C 0.28656(17) 0.4602(2) 0.09768(17) 0.0534(8) Uani 1 1 d . . .
C30 C 0.26841(18) 0.5254(2) 0.04810(17) 0.0564(9) Uani 1 1 d . . .
H30A H 0.2987 0.5681 0.0433 0.068 Uiso 1 1 calc R . .
C31 C 0.2065(2) 0.5303(3) 0.0048(2) 0.0733(11) Uani 1 1 d . . .
H31A H 0.1964 0.5756 -0.0279 0.088 Uiso 1 1 calc R . .
C32 C 0.1606(2) 0.4693(3) 0.0100(2) 0.0806(13) Uani 1 1 d . . .
H32A H 0.1194 0.4722 -0.0191 0.097 Uiso 1 1 calc R . .
C33 C 0.1761(2) 0.4048(4) 0.0580(2) 0.0907(14) Uani 1 1 d . . .
H33A H 0.1451 0.3633 0.0626 0.109 Uiso 1 1 calc R . .
C34 C 0.2375(2) 0.3992(3) 0.1005(2) 0.0821(12) Uani 1 1 d . . .
H34A H 0.2467 0.3529 0.1325 0.099 Uiso 1 1 calc R . .
C35 C 0.35591(17) 0.4148(3) 0.22184(18) 0.0626(10) Uani 1 1 d . . .
C36 C 0.3168(2) 0.4609(3) 0.2555(2) 0.0783(13) Uani 1 1 d . . .
H36A H 0.2935 0.5108 0.2343 0.094 Uiso 1 1 calc R . .
C37 C 0.3110(2) 0.4365(4) 0.3180(2) 0.1044(18) Uani 1 1 d . . .
H37A H 0.2854 0.4704 0.3388 0.125 Uiso 1 1 calc R . .
C38 C 0.3439(3) 0.3608(5) 0.3494(3) 0.126(2) Uani 1 1 d . . .
H38A H 0.3399 0.3423 0.3913 0.151 Uiso 1 1 calc R . .
C39 C 0.3818(3) 0.3140(4) 0.3187(3) 0.113(2) Uani 1 1 d . . .
H39A H 0.4043 0.2634 0.3400 0.135 Uiso 1 1 calc R . .
C40 C 0.3879(2) 0.3401(3) 0.2557(2) 0.0789(12) Uani 1 1 d . . .
H40A H 0.4143 0.3063 0.2359 0.095 Uiso 1 1 calc R . .
C41 C 0.40133(19) 0.3765(2) 0.11478(18) 0.0587(9) Uani 1 1 d . . .
C42 C 0.3746(3) 0.3185(3) 0.0622(2) 0.0876(13) Uani 1 1 d . . .
H42A H 0.3301 0.3190 0.0443 0.105 Uiso 1 1 calc R . .
C43 C 0.4107(4) 0.2595(4) 0.0346(3) 0.125(2) Uani 1 1 d . . .
H43A H 0.3903 0.2217 -0.0010 0.150 Uiso 1 1 calc R . .
C44 C 0.4757(4) 0.2566(4) 0.0593(3) 0.115(2) Uani 1 1 d . . .
H44A H 0.5001 0.2174 0.0406 0.138 Uiso 1 1 calc R . .
C45 C 0.5047(3) 0.3124(3) 0.1120(3) 0.0972(16) Uani 1 1 d . . .
H45A H 0.5492 0.3112 0.1298 0.117 Uiso 1 1 calc R . .
C46 C 0.4678(2) 0.3701(3) 0.1384(2) 0.0789(12) Uani 1 1 d . . .
H46A H 0.4885 0.4071 0.1743 0.095 Uiso 1 1 calc R . .
C47 C 0.21630(16) 0.6311(2) 0.39671(16) 0.0548(8) Uani 1 1 d . . .
C48 C 0.2575(2) 0.6358(3) 0.4614(2) 0.0859(14) Uani 1 1 d . . .
H48A H 0.2454 0.6066 0.4961 0.103 Uiso 1 1 calc R . .
C49 C 0.3155(2) 0.6814(5) 0.4769(2) 0.119(2) Uani 1 1 d . . .
H49A H 0.3416 0.6818 0.5210 0.142 Uiso 1 1 calc R . .
C50 C 0.3342(3) 0.7261(5) 0.4270(3) 0.140(3) Uani 1 1 d . . .
H50A H 0.3729 0.7579 0.4369 0.168 Uiso 1 1 calc R . .
C51 C 0.2947(3) 0.7232(5) 0.3616(3) 0.124(2) Uani 1 1 d . . .
H51A H 0.3064 0.7537 0.3271 0.149 Uiso 1 1 calc R . .
C52 C 0.23843(19) 0.6753(3) 0.3481(2) 0.0787(12) Uani 1 1 d . . .
H52A H 0.2135 0.6723 0.3036 0.094 Uiso 1 1 calc R . .
C53 C 0.10810(15) 0.6330(2) 0.43303(16) 0.0493(8) Uani 1 1 d . . .
C54 C 0.1097(2) 0.7282(3) 0.4386(2) 0.0725(11) Uani 1 1 d . . .
H54A H 0.1321 0.7608 0.4135 0.087 Uiso 1 1 calc R . .
C55 C 0.0799(2) 0.7759(3) 0.4792(3) 0.0898(14) Uani 1 1 d . . .
H55A H 0.0827 0.8392 0.4813 0.108 Uiso 1 1 calc R . .
C56 C 0.0463(2) 0.7301(3) 0.5163(2) 0.0881(14) Uani 1 1 d . . .
H56A H 0.0254 0.7621 0.5431 0.106 Uiso 1 1 calc R . .
C57 C 0.04363(19) 0.6371(3) 0.51402(19) 0.0691(11) Uani 1 1 d . . .
H57A H 0.0222 0.6054 0.5405 0.083 Uiso 1 1 calc R . .
C58 C 0.07299(15) 0.5904(2) 0.47217(16) 0.0522(8) Uani 1 1 d . . .
H58A H 0.0691 0.5273 0.4700 0.063 Uiso 1 1 calc R . .
C59 C 0.10558(16) 0.5898(2) 0.30407(16) 0.0492(8) Uani 1 1 d . . .
C60 C 0.04751(17) 0.6363(2) 0.28115(18) 0.0592(9) Uani 1 1 d . . .
H60A H 0.0297 0.6643 0.3124 0.071 Uiso 1 1 calc R . .
C61 C 0.0154(2) 0.6423(3) 0.2129(2) 0.0827(14) Uani 1 1 d . . .
H61A H -0.0229 0.6748 0.1996 0.099 Uiso 1 1 calc R . .
C62 C 0.0389(3) 0.6015(3) 0.1654(2) 0.0895(16) Uani 1 1 d . . .
H62A H 0.0171 0.6064 0.1199 0.107 Uiso 1 1 calc R . .
C63 C 0.0956(3) 0.5528(3) 0.1855(2) 0.0854(15) Uani 1 1 d . . .
H63A H 0.1122 0.5237 0.1537 0.102 Uiso 1 1 calc R . .
C64 C 0.1278(2) 0.5476(3) 0.25434(18) 0.0647(10) Uani 1 1 d . . .
H64A H 0.1659 0.5145 0.2673 0.078 Uiso 1 1 calc R . .
C65 C 0.15251(18) 0.4710(2) 0.40144(16) 0.0534(9) Uani 1 1 d . . .
C66 C 0.0974(2) 0.4165(2) 0.3847(2) 0.0710(11) Uani 1 1 d . . .
H66A H 0.0583 0.4434 0.3629 0.085 Uiso 1 1 calc R . .
C67 C 0.0983(3) 0.3247(3) 0.3992(3) 0.1004(17) Uani 1 1 d . . .
H67A H 0.0604 0.2912 0.3873 0.121 Uiso 1 1 calc R . .
C68 C 0.1553(5) 0.2829(4) 0.4313(3) 0.128(2) Uani 1 1 d U . .
H68A H 0.1563 0.2212 0.4417 0.153 Uiso 1 1 calc R . .
C69 C 0.2096(4) 0.3326(4) 0.4473(3) 0.1139(19) Uani 1 1 d U . .
H69A H 0.2484 0.3046 0.4685 0.137 Uiso 1 1 calc R . .
C70 C 0.2088(2) 0.4249(3) 0.43284(19) 0.0746(12) Uani 1 1 d . . .
H70A H 0.2473 0.4571 0.4446 0.090 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 N4 105.7(5) . . ?
N5A Fe1 N8 73.7(5) . . ?
N4 Fe1 N8 95.53(14) . . ?
N5A Fe1 N5 7.9(6) . . ?
N4 Fe1 N5 97.85(18) . . ?
N8 Fe1 N5 73.9(2) . . ?
N5A Fe1 N1 98.9(5) . . ?
N4 Fe1 N1 74.98(10) . . ?
N8 Fe1 N1 166.22(14) . . ?
N5 Fe1 N1 97.14(19) . . ?
N5A Fe1 N6A 78.9(6) . . ?
N4 Fe1 N6A 109.9(4) . . ?
N8 Fe1 N6A 16.8(4) . . ?
N5 Fe1 N6A 81.3(4) . . ?
N1 Fe1 N6A 175.0(4) . . ?
N5A Fe1 N9 90.5(5) . . ?
N4 Fe1 N9 157.41(11) . . ?
N8 Fe1 N9 104.18(14) . . ?
N5 Fe1 N9 98.12(19) . . ?
N1 Fe1 N9 87.26(10) . . ?
N6A Fe1 N9 88.3(4) . . ?
N5A Fe1 N10 160.1(5) . . ?
N4 Fe1 N10 92.86(11) . . ?
N8 Fe1 N10 97.87(14) . . ?
N5 Fe1 N10 167.0(2) . . ?
N1 Fe1 N10 92.64(12) . . ?
N6A Fe1 N10 88.2(4) . . ?
N9 Fe1 N10 73.82(11) . . ?
C4 N1 C1 116.7(3) . . ?
C4 N1 Fe1 114.7(2) . . ?
C1 N1 Fe1 128.2(2) . . ?
C4 N2 C3 121.5(3) . . ?
C4 N2 H2A 119.3 . . ?
C3 N2 H2A 119.3 . . ?
C5 N3 C6 121.5(4) . . ?
C5 N3 H3C 119.2 . . ?
C6 N3 H3C 119.2 . . ?
C5 N4 C8 118.3(3) . . ?
C5 N4 Fe1 116.1(2) . . ?
C8 N4 Fe1 124.4(2) . . ?
C23 B1 C41 107.8(3) . . ?
C23 B1 C35 111.5(3) . . ?
C41 B1 C35 109.9(3) . . ?
C23 B1 C29 109.6(3) . . ?
C41 B1 C29 109.9(3) . . ?
C35 B1 C29 108.1(3) . . ?
C65 B2 C59 106.9(3) . . ?
C65 B2 C47 112.7(3) . . ?
C59 B2 C47 109.8(3) . . ?
C65 B2 C53 110.5(3) . . ?
C59 B2 C53 110.8(3) . . ?
C47 B2 C53 106.2(3) . . ?
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 . . ?
C1 C2 C3 108.3(4) . . ?
C1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
C1 C2 H2C 110.0 . . ?
C3 C2 H2C 110.0 . . ?
H2B C2 H2C 108.4 . . ?
N2 C3 C2 108.3(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 125.2(3) . . ?
N1 C4 C5 116.2(3) . . ?
N2 C4 C5 118.5(3) . . ?
N4 C5 N3 124.9(3) . . ?
N4 C5 C4 116.6(3) . . ?
N3 C5 C4 118.4(3) . . ?
C7A C6 N3 111.5(8) . . ?
N3 C6 C7 111.2(4) . . ?
C7A C6 H6B 136.1 . . ?
N3 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C7A C6 H6C 72.4 . . ?
N3 C6 H6C 109.4 . . ?
C7 C6 H6C 109.4 . . ?
H6B C6 H6C 108.0 . . ?
C7A C6 H6D 109.8 . . ?
N3 C6 H6D 109.3 . . ?
C7 C6 H6D 136.8 . . ?
H6B C6 H6D 69.8 . . ?
C7A C6 H6E 108.0 . . ?
N3 C6 H6E 110.0 . . ?
C7 C6 H6E 71.2 . . ?
H6C C6 H6E 136.9 . . ?
H6D C6 H6E 108.3 . . ?
C6 C7 C8 110.6(5) . . ?
C8 C7 H6E 142.0 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H6E C7 H7B 76.0 . . ?
C6 C7 H7C 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H6E C7 H7C 103.7 . . ?
H7B C7 H7C 108.1 . . ?
C6 C7 H8D 141.4 . . ?
H6E C7 H8D 146.3 . . ?
H7B C7 H8D 77.1 . . ?
H7C C7 H8D 103.7 . . ?
C6 C7A C8 119.5(14) . . ?
C6 C7A H7D 107.5 . . ?
C8 C7A H7D 107.5 . . ?
C6 C7A H7E 107.5 . . ?
C8 C7A H7E 107.5 . . ?
H7D C7A H7E 107.0 . . ?
C7A C8 N4 113.4(8) . . ?
N4 C8 C7 113.9(4) . . ?
C7A C8 H8A 73.3 . . ?
N4 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C7A C8 H8B 134.9 . . ?
N4 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C7A C8 H8C 107.9 . . ?
N4 C8 H8C 109.4 . . ?
C7 C8 H8C 133.5 . . ?
H8B C8 H8C 71.1 . . ?
C7A C8 H8D 108.2 . . ?
N4 C8 H8D 109.8 . . ?
C7 C8 H8D 72.5 . . ?
H8A C8 H8D 136.5 . . ?
H8C C8 H8D 108.1 . . ?
C12 N5 C9 117.5(6) . . ?
C12 N5 Fe1 118.2(5) . . ?
C9 N5 Fe1 124.1(5) . . ?
C12 N6 C11 120.9(6) . . ?
C12 N6 H6A 119.6 . . ?
C11 N6 H6A 119.6 . . ?
C13 N7 C14 122.0(5) . . ?
C13 N7 H7A 119.0 . . ?
C14 N7 H7A 119.0 . . ?
C13 N8 C16 116.6(4) . . ?
C13 N8 Fe1 116.9(3) . . ?
C16 N8 Fe1 126.4(3) . . ?
C10 C9 N5 115.9(6) . . ?
C10 C9 H9A 108.3 . . ?
N5 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
N5 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 C11 117.6(8) . . ?
C9 C10 H10C 107.9 . . ?
C11 C10 H10C 107.9 . . ?
C9 C10 H10D 107.9 . . ?
C11 C10 H10D 107.9 . . ?
H10C C10 H10D 107.2 . . ?
N6 C11 C10 113.1(7) . . ?
N6 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N6 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N5 C12 N6 125.9(6) . . ?
N5 C12 C13 114.8(5) . . ?
N6 C12 C13 118.8(4) . . ?
N8 C13 N7 126.1(5) . . ?
N8 C13 C12 116.1(4) . . ?
N7 C13 C12 117.9(4) . . ?
N7 C14 C15 109.6(6) . . ?
N7 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
N7 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 106.4(6) . . ?
C14 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
C14 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.6 . . ?
N8 C16 C15 114.1(5) . . ?
N8 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
N8 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C9A N5A C13A 119.7(17) . . ?
C9A N5A Fe1 121.8(13) . . ?
C13A N5A Fe1 104.5(13) . . ?
C10A C9A N5A 125.5(18) . . ?
C10A C9A H9C 117.3 . . ?
N5A C9A H9C 117.3 . . ?
C11A C10A C9A 128.1(19) . . ?
C11A C10A H10E 116.0 . . ?
C9A C10A H10E 116.0 . . ?
C10A C11A C12A 111.3(14) . . ?
C10A C11A H11C 124.4 . . ?
C12A C11A H11C 124.4 . . ?
C13A C12A C11A 122.9(16) . . ?
C13A C12A H12A 118.5 . . ?
C11A C12A H12A 118.5 . . ?
C14A C13A C12A 132(2) . . ?
C14A C13A N5A 118(2) . . ?
C12A C13A N5A 102.9(19) . . ?
N6A C14A C13A 109(3) . . ?
N6A C14A H14D 109.8 . . ?
C13A C14A H14D 109.8 . . ?
N6A C14A H14C 109.8 . . ?
C13A C14A H14C 109.8 . . ?
H14D C14A H14C 108.2 . . ?
C14A N6A Fe1 119.5(18) . . ?
C14A N6A H6G 107.5 . . ?
Fe1 N6A H6G 107.5 . . ?
C14A N6A H6F 107.5 . . ?
Fe1 N6A H6F 107.5 . . ?
H6G N6A H6F 107.0 . . ?
C21 N9 C17 118.5(3) . . ?
C21 N9 Fe1 114.1(2) . . ?
C17 N9 Fe1 125.0(3) . . ?
N9 C17 C18 121.8(4) . . ?
N9 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 H20A 120.6 . . ?
C21 C20 H20A 120.6 . . ?
N9 C21 C20 121.7(4) . . ?
N9 C21 C22 117.2(3) . . ?
C20 C21 C22 121.1(4) . . ?
N10 C22 C21 111.7(3) . . ?
N10 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
N10 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C22 N10 Fe1 109.4(2) . . ?
C22 N10 H10A 109.8 . . ?
Fe1 N10 H10A 109.8 . . ?
C22 N10 H10B 109.8 . . ?
Fe1 N10 H10B 109.8 . . ?
H10A N10 H10B 108.2 . . ?
C24 C23 C28 113.9(4) . . ?
C24 C23 B1 120.8(3) . . ?
C28 C23 B1 125.1(4) . . ?
C25 C24 C23 124.4(4) . . ?
C25 C24 H24A 117.8 . . ?
C23 C24 H24A 117.8 . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 H26A 120.3 . . ?
C27 C26 H26A 120.3 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C23 123.7(5) . . ?
C27 C28 H28A 118.2 . . ?
C23 C28 H28A 118.2 . . ?
C30 C29 C34 114.1(3) . . ?
C30 C29 B1 123.5(3) . . ?
C34 C29 B1 122.3(3) . . ?
C29 C30 C31 122.7(4) . . ?
C29 C30 H30A 118.6 . . ?
C31 C30 H30A 118.6 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C33 C32 C31 118.6(4) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 H33A 119.5 . . ?
C34 C33 H33A 119.5 . . ?
C33 C34 C29 122.9(4) . . ?
C33 C34 H34A 118.5 . . ?
C29 C34 H34A 118.5 . . ?
C40 C35 C36 114.8(3) . . ?
C40 C35 B1 125.1(3) . . ?
C36 C35 B1 120.1(3) . . ?
C37 C36 C35 123.8(4) . . ?
C37 C36 H36A 118.1 . . ?
C35 C36 H36A 118.1 . . ?
C36 C37 C38 118.9(4) . . ?
C36 C37 H37A 120.5 . . ?
C38 C37 H37A 120.5 . . ?
C39 C38 C37 119.3(4) . . ?
C39 C38 H38A 120.4 . . ?
C37 C38 H38A 120.4 . . ?
C38 C39 C40 121.2(4) . . ?
C38 C39 H39A 119.4 . . ?
C40 C39 H39A 119.4 . . ?
C35 C40 C39 121.9(4) . . ?
C35 C40 H40A 119.0 . . ?
C39 C40 H40A 119.0 . . ?
C42 C41 C46 114.1(4) . . ?
C42 C41 B1 124.6(4) . . ?
C46 C41 B1 121.2(3) . . ?
C41 C42 C43 123.1(5) . . ?
C41 C42 H42A 118.5 . . ?
C43 C42 H42A 118.5 . . ?
C44 C43 C42 120.4(5) . . ?
C44 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C43 C44 C45 118.9(5) . . ?
C43 C44 H44A 120.5 . . ?
C45 C44 H44A 120.5 . . ?
C44 C45 C46 119.5(5) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
C45 C46 C41 124.1(5) . . ?
C45 C46 H46A 118.0 . . ?
C41 C46 H46A 118.0 . . ?
C52 C47 C48 114.4(3) . . ?
C52 C47 B2 125.5(3) . . ?
C48 C47 B2 120.0(3) . . ?
C49 C48 C47 123.6(4) . . ?
C49 C48 H48A 118.2 . . ?
C47 C48 H48A 118.2 . . ?
C50 C49 C48 119.5(4) . . ?
C50 C49 H49A 120.2 . . ?
C48 C49 H49A 120.2 . . ?
C49 C50 C51 119.0(4) . . ?
C49 C50 H50A 120.5 . . ?
C51 C50 H50A 120.5 . . ?
C52 C51 C50 119.5(5) . . ?
C52 C51 H51A 120.2 . . ?
C50 C51 H51A 120.2 . . ?
C51 C52 C47 123.9(4) . . ?
C51 C52 H52A 118.0 . . ?
C47 C52 H52A 118.0 . . ?
C58 C53 C54 113.9(3) . . ?
C58 C53 B2 125.4(3) . . ?
C54 C53 B2 120.6(3) . . ?
C55 C54 C53 123.5(4) . . ?
C55 C54 H54A 118.3 . . ?
C53 C54 H54A 118.3 . . ?
C56 C55 C54 119.7(4) . . ?
C56 C55 H55A 120.1 . . ?
C54 C55 H55A 120.1 . . ?
C55 C56 C57 119.8(4) . . ?
C55 C56 H56A 120.1 . . ?
C57 C56 H56A 120.1 . . ?
C56 C57 C58 119.6(4) . . ?
C56 C57 H57A 120.2 . . ?
C58 C57 H57A 120.2 . . ?
C57 C58 C53 123.4(3) . . ?
C57 C58 H58A 118.3 . . ?
C53 C58 H58A 118.3 . . ?
C64 C59 C60 115.3(3) . . ?
C64 C59 B2 120.3(3) . . ?
C60 C59 B2 124.4(3) . . ?
C61 C60 C59 122.0(4) . . ?
C61 C60 H60A 119.0 . . ?
C59 C60 H60A 119.0 . . ?
C62 C61 C60 121.3(4) . . ?
C62 C61 H61A 119.4 . . ?
C60 C61 H61A 119.4 . . ?
C61 C62 C63 119.0(4) . . ?
C61 C62 H62A 120.5 . . ?
C63 C62 H62A 120.5 . . ?
C62 C63 C64 119.3(5) . . ?
C62 C63 H63A 120.4 . . ?
C64 C63 H63A 120.4 . . ?
C59 C64 C63 123.0(4) . . ?
C59 C64 H64A 118.5 . . ?
C63 C64 H64A 118.5 . . ?
C70 C65 C66 114.6(4) . . ?
C70 C65 B2 126.2(3) . . ?
C66 C65 B2 119.2(3) . . ?
C67 C66 C65 122.9(5) . . ?
C67 C66 H66A 118.5 . . ?
C65 C66 H66A 118.5 . . ?
C68 C67 C66 119.9(6) . . ?
C68 C67 H67A 120.0 . . ?
C66 C67 H67A 120.0 . . ?
C69 C68 C67 119.0(6) . . ?
C69 C68 H68A 120.5 . . ?
C67 C68 H68A 120.5 . . ?
C68 C69 C70 121.2(6) . . ?
C68 C69 H69A 119.4 . . ?
C70 C69 H69A 119.4 . . ?
C69 C70 C65 122.3(5) . . ?
C69 C70 H70A 118.9 . . ?
C65 C70 H70A 118.9 . . ?
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 2.118(18) . ?
Fe1 N4 2.149(3) . ?
Fe1 N8 2.165(4) . ?
Fe1 N5 2.170(6) . ?
Fe1 N1 2.199(3) . ?
Fe1 N6A 2.203(14) . ?
Fe1 N9 2.218(3) . ?
Fe1 N10 2.230(3) . ?
N1 C4 1.298(4) . ?
N1 C1 1.466(5) . ?
N2 C4 1.338(4) . ?
N2 C3 1.447(5) . ?
N2 H2A 0.8600 . ?
N3 C5 1.337(4) . ?
N3 C6 1.447(5) . ?
N3 H3C 0.8600 . ?
N4 C5 1.286(4) . ?
N4 C8 1.459(4) . ?
B1 C23 1.649(6) . ?
B1 C41 1.649(5) . ?
B1 C35 1.652(5) . ?
B1 C29 1.652(5) . ?
B2 C65 1.644(5) . ?
B2 C59 1.646(5) . ?
B2 C47 1.647(5) . ?
B2 C53 1.654(5) . ?
C1 C2 1.490(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.507(6) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.488(5) . ?
C6 C7A 1.380(19) . ?
C6 C7 1.468(8) . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C6 H6E 0.9700 . ?
C7 C8 1.505(7) . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C7A C8 1.451(18) . ?
C7A H7D 0.9700 . ?
C7A H7E 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
N5 C12 1.250(8) . ?
N5 C9 1.471(9) . ?
N6 C12 1.337(7) . ?
N6 C11 1.396(9) . ?
N6 H6A 0.8600 . ?
N7 C13 1.310(6) . ?
N7 C14 1.488(8) . ?
N7 H7A 0.8600 . ?
N8 C13 1.268(6) . ?
N8 C16 1.452(7) . ?
C9 C10 1.385(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.483(11) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.525(7) . ?
C14 C15 1.505(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.524(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N5A C9A 1.50(3) . ?
N5A C13A 1.61(3) . ?
C9A C10A 1.32(2) . ?
C9A H9C 0.9300 . ?
C10A C11A 1.24(2) . ?
C10A H10E 0.9300 . ?
C11A H11C 0.9300 . ?
C12A C13A 1.49(3) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.44(4) . ?
C14A N6A 1.30(3) . ?
C14A H14D 0.9700 . ?
C14A H14C 0.9700 . ?
N6A H6G 0.9000 . ?
N6A H6F 0.9000 . ?
N9 C21 1.330(4) . ?
N9 C17 1.348(4) . ?
C17 C18 1.380(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.355(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.360(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.398(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.507(5) . ?
C22 N10 1.455(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N10 H10A 0.9000 . ?
N10 H10B 0.9000 . ?
C23 C24 1.380(5) . ?
C23 C28 1.385(5) . ?
C24 C25 1.379(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.361(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.378(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.369(7) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.377(5) . ?
C29 C34 1.400(5) . ?
C30 C31 1.394(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.361(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.344(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.380(6) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C40 1.380(5) . ?
C35 C36 1.403(5) . ?
C36 C37 1.372(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.382(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.351(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.391(6) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.376(6) . ?
C41 C46 1.389(5) . ?
C42 C43 1.386(7) . ?
C42 H42A 0.9300 . ?
C43 C44 1.359(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.369(8) . ?
C44 H44A 0.9300 . ?
C45 C46 1.373(6) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C52 1.381(5) . ?
C47 C48 1.389(5) . ?
C48 C49 1.378(6) . ?
C48 H48A 0.9300 . ?
C49 C50 1.369(7) . ?
C49 H49A 0.9300 . ?
C50 C51 1.388(7) . ?
C50 H50A 0.9300 . ?
C51 C52 1.366(6) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C58 1.395(5) . ?
C53 C54 1.401(5) . ?
C54 C55 1.377(6) . ?
C54 H54A 0.9300 . ?
C55 C56 1.366(6) . ?
C55 H55A 0.9300 . ?
C56 C57 1.368(6) . ?
C56 H56A 0.9300 . ?
C57 C58 1.382(5) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 C64 1.388(5) . ?
C59 C60 1.394(5) . ?
C60 C61 1.392(5) . ?
C60 H60A 0.9300 . ?
C61 C62 1.357(7) . ?
C61 H61A 0.9300 . ?
C62 C63 1.382(7) . ?
C62 H62A 0.9300 . ?
C63 C64 1.403(6) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 C70 1.389(5) . ?
C65 C66 1.398(5) . ?
C66 C67 1.379(6) . ?
C66 H66A 0.9300 . ?
C67 C68 1.375(9) . ?
C67 H67A 0.9300 . ?
C68 C69 1.344(9) . ?
C68 H68A 0.9300 . ?
C69 C70 1.386(7) . ?
C69 H69A 0.9300 . ?
C70 H70A 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 0.000 0.000 107.2 31.7
2 1.000 0.000 0.500 55.7 13.0
3 0.500 0.500 0.500 107.2 31.7
4 0.000 0.500 0.000 55.6 13.0
