#------------------------------------------------------------------------------
#$Date: 2020-03-04 12:54:35 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703652.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_7703652
loop_
_publ_author_name
'Shiga, Takuya'
'Kumamaru, Rina'
'Newton, Graham N.'
'Oshio, Hiroki'
_publ_section_title
;
 Heteroleptic iron(ii) complexes with naphthoquinone-type ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1485
_journal_page_last               1491
_journal_paper_doi               10.1039/c9dt03946e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C48 H22 Fe N9 O6, B F4 '
_chemical_formula_sum            'C48 H22 B F4 Fe N9 O6'
_chemical_formula_weight         963.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-30 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.237(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.260(7)
_cell_length_b                   32.13(3)
_cell_length_c                   18.517(15)
_cell_measurement_reflns_used    1418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.26
_cell_volume                     5363(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_unetI/netI     0.2321
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14165
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         1.268
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.2146
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1493P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2076
_reflns_number_total             6036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03946e2.cif
_cod_data_source_block           Comp6
_cod_original_cell_volume        5362(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703652
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.36206(4) 0.250000 0.0411(4) Uani 1 2 d S T P . .
N1 N 0.6743(5) 0.36190(15) 0.1861(2) 0.0353(12) Uani 1 1 d D . . . .
N2 N 0.4316(6) 0.41054(15) 0.1666(2) 0.0379(13) Uani 1 1 d D . . . .
N3 N 0.4967(6) 0.45125(14) 0.0838(2) 0.0398(13) Uani 1 1 d D . . . .
H17 H 0.548005 0.461701 0.053568 0.048 Uiso 1 1 calc R U . . .
O1 O 0.1475(5) 0.42362(13) 0.2136(3) 0.0562(13) Uani 1 1 d D . . . .
O2 O 0.3305(5) 0.52518(13) 0.0189(2) 0.0579(14) Uani 1 1 d D . . . .
C1 C 0.7899(8) 0.3357(2) 0.1940(3) 0.0492(18) Uani 1 1 d D . . . .
H1 H 0.796618 0.313777 0.229062 0.059 Uiso 1 1 calc R U . . .
C2 C 0.8995(7) 0.3383(2) 0.1549(4) 0.0543(19) Uani 1 1 d D . . . .
H2 H 0.980855 0.319485 0.163556 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8854(8) 0.3694(2) 0.1026(4) 0.0542(19) Uani 1 1 d D . . . .
H3 H 0.956455 0.371840 0.073132 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7710(7) 0.3963(2) 0.0931(3) 0.0468(17) Uani 1 1 d D . . . .
H4 H 0.762534 0.418194 0.057971 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6650(7) 0.39165(18) 0.1354(3) 0.0369(15) Uani 1 1 d D . . . .
C6 C 0.5353(7) 0.41804(17) 0.1289(3) 0.0362(15) Uani 1 1 d D . . . .
C7 C 0.3275(7) 0.44064(17) 0.1459(3) 0.0330(14) Uani 1 1 d D . . . .
C8 C 0.1886(7) 0.44669(18) 0.1691(3) 0.0376(15) Uani 1 1 d D . . . .
C9 C 0.0970(7) 0.48367(18) 0.1361(3) 0.0406(16) Uani 1 1 d D . . . .
C10 C -0.0380(7) 0.4905(2) 0.1548(3) 0.0463(17) Uani 1 1 d D . . . .
H5 H -0.073395 0.471540 0.186194 0.056 Uiso 1 1 calc R U . . .
C11 C -0.1212(8) 0.5256(2) 0.1265(4) 0.0550(19) Uani 1 1 d D . . . .
H6 H -0.212169 0.531150 0.140163 0.066 Uiso 1 1 calc R U . . .
C12 C -0.0727(8) 0.55198(19) 0.0796(4) 0.0528(19) Uani 1 1 d D . . . .
H7 H -0.131561 0.575391 0.060110 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0624(8) 0.5453(2) 0.0594(3) 0.0536(19) Uani 1 1 d D . . . .
H8 H 0.095607 0.564139 0.027124 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1461(8) 0.51107(18) 0.0868(3) 0.0434(17) Uani 1 1 d D . . . .
C15 C 0.2832(8) 0.50299(18) 0.0622(3) 0.0449(17) Uani 1 1 d D . . . .
C16 C 0.3639(7) 0.46566(18) 0.0936(3) 0.0379(16) Uani 1 1 d D . . . .
N4 N 0.603(3) 0.3112(5) 0.3143(13) 0.074(3) Uani 0.5 1 d D U P . .
N5 N 0.396(3) 0.3069(5) 0.1855(12) 0.073(2) Uani 0.5 1 d D U P . .
N6 N 0.3904(18) 0.2361(4) 0.1811(10) 0.084(3) Uani 0.5 1 d D U P . .
O3 O 0.2033(12) 0.3561(3) 0.0678(6) 0.085(2) Uani 0.5 1 d D U P . .
O4 O 0.1693(16) 0.1891(3) 0.0743(8) 0.116(3) Uani 0.5 1 d D U P . .
C17 C 0.705(2) 0.3161(4) 0.3795(9) 0.079(3) Uani 0.5 1 d D U P . .
C18 C 0.7781(19) 0.2837(4) 0.4206(9) 0.085(3) Uani 0.5 1 d D U P . .
C19 C 0.739(3) 0.2436(5) 0.3941(10) 0.089(3) Uani 0.5 1 d D U P . .
C20 C 0.654(2) 0.2387(5) 0.3254(12) 0.086(3) Uani 0.5 1 d D U P . .
C21 C 0.569(3) 0.2728(5) 0.2890(14) 0.078(2) Uani 0.5 1 d D U P . .
C22 C 0.455(3) 0.2712(5) 0.2191(13) 0.078(2) Uani 0.5 1 d D U P . .
C23 C 0.2861(17) 0.2935(4) 0.1263(8) 0.080(2) Uani 0.5 1 d D U P . .
C24 C 0.1930(17) 0.3184(4) 0.0679(8) 0.085(2) Uani 0.5 1 d D U P . .
C25 C 0.0693(17) 0.2964(4) 0.0109(8) 0.092(2) Uani 0.5 1 d D U P . .
C26 C -0.0222(17) 0.3228(5) -0.0477(8) 0.096(3) Uani 0.5 1 d D U P . .
H13 H -0.008857 0.351833 -0.053732 0.115 Uiso 0.5 1 calc R U P . .
C27 C -0.1305(19) 0.2985(5) -0.0924(9) 0.103(3) Uani 0.5 1 d D U P . .
H14 H -0.193357 0.311085 -0.134475 0.123 Uiso 0.5 1 calc R U P . .
C28 C -0.152(2) 0.2568(5) -0.0793(10) 0.104(3) Uani 0.5 1 d D U P . .
H15 H -0.241833 0.245230 -0.107328 0.125 Uiso 0.5 1 calc R U P . .
C29 C -0.0629(18) 0.2299(5) -0.0316(9) 0.099(3) Uani 0.5 1 d D U P . .
H16 H -0.078122 0.200722 -0.029968 0.118 Uiso 0.5 1 calc R U P . .
C30 C 0.0571(17) 0.2523(4) 0.0155(8) 0.096(2) Uani 0.5 1 d D U P . .
C31 C 0.1610(18) 0.2272(4) 0.0706(8) 0.093(2) Uani 0.5 1 d D U P . .
C32 C 0.273(2) 0.2513(4) 0.1257(9) 0.086(2) Uani 0.5 1 d D U P . .
B1 B 0.500000 0.5259(4) 0.250000 0.088(5) Uani 1 2 d DS T P . .
F1 F 0.6068(5) 0.50161(15) 0.2299(2) 0.0776(14) Uani 1 1 d D . . . .
F2 F 0.4316(7) 0.55091(15) 0.1898(3) 0.130(2) Uani 1 1 d D . . . .
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
N4 Fe1 N4 78.8(8) 2_655 . ?
N4 Fe1 N2 165.9(10) 2_655 2_655 ?
N4 Fe1 N2 97.7(5) . 2_655 ?
N4 Fe1 N2 97.6(5) 2_655 . ?
N4 Fe1 N2 165.9(10) . . ?
N2 Fe1 N2 88.9(3) 2_655 . ?
N4 Fe1 N1 90.6(11) 2_655 2_655 ?
N4 Fe1 N1 89.2(11) . 2_655 ?
N2 Fe1 N1 75.66(18) 2_655 2_655 ?
N2 Fe1 N1 104.54(18) . 2_655 ?
N4 Fe1 N1 89.2(11) 2_655 . ?
N4 Fe1 N1 90.6(11) . . ?
N2 Fe1 N1 104.54(18) 2_655 . ?
N2 Fe1 N1 75.66(18) . . ?
N1 Fe1 N1 179.7(2) 2_655 . ?
N4 Fe1 N5 2.1(8) 2_655 . ?
N4 Fe1 N5 76.7(4) . . ?
N2 Fe1 N5 165.1(9) 2_655 . ?
N2 Fe1 N5 99.7(5) . . ?
N1 Fe1 N5 90.3(9) 2_655 . ?
N1 Fe1 N5 89.5(9) . . ?
N4 Fe1 N5 76.7(4) 2_655 2_655 ?
N4 Fe1 N5 2.1(8) . 2_655 ?
N2 Fe1 N5 99.7(5) 2_655 2_655 ?
N2 Fe1 N5 165.1(9) . 2_655 ?
N1 Fe1 N5 89.5(9) 2_655 2_655 ?
N1 Fe1 N5 90.3(9) . 2_655 ?
N5 Fe1 N5 74.6(8) . 2_655 ?
C5 N1 C1 116.6(5) . . ?
C5 N1 Fe1 116.1(4) . . ?
C1 N1 Fe1 127.3(4) . . ?
C6 N2 C7 105.8(4) . . ?
C6 N2 Fe1 111.9(4) . . ?
C7 N2 Fe1 141.3(4) . . ?
C6 N3 C16 107.7(4) . . ?
C6 N3 H17 126.1 . . ?
C16 N3 H17 126.1 . . ?
N1 C1 C2 124.7(6) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C3 C2 C1 116.8(6) . . ?
C3 C2 H2 121.6 . . ?
C1 C2 H2 121.6 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.2(6) . . ?
N1 C5 C6 113.4(5) . . ?
C4 C5 C6 124.4(5) . . ?
N2 C6 N3 110.3(5) . . ?
N2 C6 C5 122.2(5) . . ?
N3 C6 C5 127.5(5) . . ?
N2 C7 C16 110.3(5) . . ?
N2 C7 C8 128.9(5) . . ?
C16 C7 C8 120.6(5) . . ?
O1 C8 C7 123.0(6) . . ?
O1 C8 C9 121.0(5) . . ?
C7 C8 C9 116.0(5) . . ?
C10 C9 C14 120.2(6) . . ?
C10 C9 C8 118.6(5) . . ?
C14 C9 C8 121.2(5) . . ?
C9 C10 C11 118.9(6) . . ?
C9 C10 H5 120.5 . . ?
C11 C10 H5 120.5 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H6 119.8 . . ?
C10 C11 H6 119.8 . . ?
C11 C12 C13 121.3(6) . . ?
C11 C12 H7 119.3 . . ?
C13 C12 H7 119.3 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H8 120.4 . . ?
C12 C13 H8 120.4 . . ?
C13 C14 C9 119.9(6) . . ?
C13 C14 C15 118.8(5) . . ?
C9 C14 C15 121.3(5) . . ?
O2 C15 C16 120.7(6) . . ?
O2 C15 C14 124.4(5) . . ?
C16 C15 C14 114.9(5) . . ?
C7 C16 N3 105.8(5) . . ?
C7 C16 C15 125.5(5) . . ?
N3 C16 C15 128.3(5) . . ?
N5 N4 C21 25(10) 2_655 . ?
N5 N4 C17 93(10) 2_655 . ?
C21 N4 C17 118.4(14) . . ?
N5 N4 C23 63(10) 2_655 2_655 ?
C21 N4 C23 88.3(13) . 2_655 ?
C17 N4 C23 30.4(8) . 2_655 ?
N5 N4 C22 33(10) 2_655 2_655 ?
C21 N4 C22 8.3(18) . 2_655 ?
C17 N4 C22 125.8(15) . 2_655 ?
C23 N4 C22 96.0(13) 2_655 2_655 ?
N5 N4 Fe1 144(10) 2_655 . ?
C21 N4 Fe1 118.7(11) . . ?
C17 N4 Fe1 122.8(11) . . ?
C23 N4 Fe1 152.2(13) 2_655 . ?
C22 N4 Fe1 111.4(12) 2_655 . ?
N4 N5 C21 152(10) 2_655 2_655 ?
N4 N5 C22 144(10) 2_655 . ?
C21 N5 C22 9(2) 2_655 . ?
N4 N5 C17 81(10) 2_655 2_655 ?
C21 N5 C17 127.0(17) 2_655 2_655 ?
C22 N5 C17 134.7(14) . 2_655 ?
N4 N5 C23 112(10) 2_655 . ?
C21 N5 C23 96.3(15) 2_655 . ?
C22 N5 C23 104.3(12) . . ?
C17 N5 C23 31.0(8) 2_655 . ?
N4 N5 Fe1 34(10) 2_655 . ?
C21 N5 Fe1 118.0(14) 2_655 . ?
C22 N5 Fe1 110.3(10) . . ?
C17 N5 Fe1 115.0(11) 2_655 . ?
C23 N5 Fe1 145.2(11) . . ?
C20 N6 C21 96(4) 2_655 2_655 ?
C20 N6 C22 106(5) 2_655 . ?
C21 N6 C22 10.0(17) 2_655 . ?
C20 N6 C32 32(5) 2_655 . ?
C21 N6 C32 95.4(13) 2_655 . ?
C22 N6 C32 105.2(12) . . ?
C20 N6 C19 39(5) 2_655 2_655 ?
C21 N6 C19 108.0(14) 2_655 2_655 ?
C22 N6 C19 117.4(13) . 2_655 ?
C32 N6 C19 14.1(10) . 2_655 ?
C24 O3 C17 44.0(9) . 2_655 ?
C23 C17 C24 95(2) 2_655 2_655 ?
C23 C17 N4 81(2) 2_655 . ?
C24 C17 N4 172(2) 2_655 . ?
C23 C17 C18 44.2(16) 2_655 . ?
C24 C17 C18 53.0(10) 2_655 . ?
N4 C17 C18 124.0(14) . . ?
C23 C17 N5 74.8(18) 2_655 2_655 ?
C24 C17 N5 168(2) 2_655 2_655 ?
N4 C17 N5 5.8(12) . 2_655 ?
C18 C17 N5 118.2(14) . 2_655 ?
C23 C17 O3 140(2) 2_655 2_655 ?
C24 C17 O3 45.0(8) 2_655 2_655 ?
N4 C17 O3 138.0(12) . 2_655 ?
C18 C17 O3 97.8(12) . 2_655 ?
N5 C17 O3 143.7(13) 2_655 2_655 ?
C23 C18 C24 85.6(13) 2_655 2_655 ?
C23 C18 C32 68.8(14) 2_655 2_655 ?
C24 C18 C32 152.4(17) 2_655 2_655 ?
C23 C18 C17 31.5(11) 2_655 . ?
C24 C18 C17 55.6(11) 2_655 . ?
C32 C18 C17 100.1(13) 2_655 . ?
C23 C18 C19 85.9(15) 2_655 . ?
C24 C18 C19 170.4(17) 2_655 . ?
C32 C18 C19 18.1(9) 2_655 . ?
C17 C18 C19 116.6(15) . . ?
C23 C18 C25 143.5(16) 2_655 2_655 ?
C24 C18 C25 61.2(11) 2_655 2_655 ?
C32 C18 C25 138.8(14) 2_655 2_655 ?
C17 C18 C25 116.6(12) . 2_655 ?
C19 C18 C25 125.6(14) . 2_655 ?
C23 C18 C31 119.3(15) 2_655 2_655 ?
C24 C18 C31 148.9(16) 2_655 2_655 ?
C32 C18 C31 51.3(8) 2_655 2_655 ?
C17 C18 C31 150.7(13) . 2_655 ?
C19 C18 C31 36.5(11) . 2_655 ?
C25 C18 C31 89.1(10) 2_655 2_655 ?
C23 C18 C30 156.4(17) 2_655 2_655 ?
C24 C18 C30 105.5(14) 2_655 2_655 ?
C32 C18 C30 95.3(11) 2_655 2_655 ?
C17 C18 C30 158.8(14) . 2_655 ?
C19 C18 C30 81.0(12) . 2_655 ?
C25 C18 C30 44.6(7) 2_655 2_655 ?
C31 C18 C30 44.6(6) 2_655 2_655 ?
C32 C19 C31 139(6) 2_655 2_655 ?
C32 C19 C20 45(3) 2_655 . ?
C31 C19 C20 136(2) 2_655 . ?
C32 C19 C18 76(3) 2_655 . ?
C31 C19 C18 96.5(18) 2_655 . ?
C20 C19 C18 119.3(15) . . ?
C32 C19 N6 52(4) 2_655 2_655 ?
C31 C19 N6 140.0(17) 2_655 2_655 ?
C20 C19 N6 11.1(16) . 2_655 ?
C18 C19 N6 121.1(14) . 2_655 ?
C32 C19 C23 42(3) 2_655 2_655 ?
C31 C19 C23 129.4(19) 2_655 2_655 ?
C20 C19 C23 82.9(12) . 2_655 ?
C18 C19 C23 36.5(9) . 2_655 ?
N6 C19 C23 84.9(11) 2_655 2_655 ?
N6 C20 C32 136(7) 2_655 2_655 ?
N6 C20 C19 130(7) 2_655 . ?
C32 C20 C19 16.6(11) 2_655 . ?
N6 C20 C21 67(4) 2_655 . ?
C32 C20 C21 106.4(16) 2_655 . ?
C19 C20 C21 119.9(15) . . ?
N6 C20 C22 60(4) 2_655 2_655 ?
C32 C20 C22 113.8(18) 2_655 2_655 ?
C19 C20 C22 126.4(18) . 2_655 ?
C21 C20 C22 8.2(14) . 2_655 ?
N6 C20 C23 118(5) 2_655 2_655 ?
C32 C20 C23 40.2(10) 2_655 2_655 ?
C19 C20 C23 55.2(9) . 2_655 ?
C21 C20 C23 66.4(10) . 2_655 ?
C22 C20 C23 74.0(10) 2_655 2_655 ?
C22 C21 N5 123(9) 2_655 2_655 ?
C22 C21 N6 102(7) 2_655 2_655 ?
N5 C21 N6 128.5(19) 2_655 2_655 ?
C22 C21 N4 121(9) 2_655 . ?
N5 C21 N4 2.8(13) 2_655 . ?
N6 C21 N4 131.3(17) 2_655 . ?
C22 C21 C20 117(7) 2_655 . ?
N5 C21 C20 116.5(16) 2_655 . ?
N6 C21 C20 16.5(13) 2_655 . ?
N4 C21 C20 119.3(14) . . ?
C22 C21 C22 24(10) 2_655 . ?
N5 C21 C22 116.6(19) 2_655 . ?
N6 C21 C22 114.5(17) 2_655 . ?
N4 C21 C22 113.8(16) . . ?
C20 C21 C22 126.5(16) . . ?
C22 C21 C21 22(10) 2_655 2_655 ?
N5 C21 C21 114.4(12) 2_655 2_655 ?
N6 C21 C21 116.3(11) 2_655 2_655 ?
N4 C21 C21 111.6(10) . 2_655 ?
C20 C21 C21 129.0(9) . 2_655 ?
C22 C21 C21 4(2) . 2_655 ?
C22 C21 C23 159(10) 2_655 2_655 ?
N5 C21 C23 45.3(10) 2_655 2_655 ?
N6 C21 C23 83.8(12) 2_655 2_655 ?
N4 C21 C23 48.1(9) . 2_655 ?
C20 C21 C23 71.2(10) . 2_655 ?
C22 C21 C23 161.7(16) . 2_655 ?
C21 C21 C23 159.7(7) 2_655 2_655 ?
C22 C21 C32 144(10) 2_655 2_655 ?
N5 C21 C32 85.7(13) 2_655 2_655 ?
N6 C21 C32 43.9(9) 2_655 2_655 ?
N4 C21 C32 88.5(11) . 2_655 ?
C20 C21 C32 31.0(9) . 2_655 ?
C22 C21 C32 157.5(16) . 2_655 ?
C21 C21 C32 159.9(7) 2_655 2_655 ?
C23 C21 C32 40.3(6) 2_655 2_655 ?
C21 C22 C22 152(10) 2_655 2_655 ?
C21 C22 N5 48(8) 2_655 . ?
C22 C22 N5 122.2(9) 2_655 . ?
C21 C22 N6 68(7) 2_655 . ?
C22 C22 N6 125.7(9) 2_655 . ?
N5 C22 N6 111.8(13) . . ?
C21 C22 N4 51(7) 2_655 2_655 ?
C22 C22 N4 119.0(10) 2_655 2_655 ?
N5 C22 N4 3.2(12) . 2_655 ?
N6 C22 N4 114.9(14) . 2_655 ?
C21 C22 C21 154(10) 2_655 . ?
C22 C22 C21 5(3) 2_655 . ?
N5 C22 C21 120.4(15) . . ?
N6 C22 C21 127.8(16) . . ?
N4 C22 C21 117.2(17) 2_655 . ?
C21 C22 C20 55(6) 2_655 2_655 ?
C22 C22 C20 134.5(19) 2_655 2_655 ?
N5 C22 C20 100.4(14) . 2_655 ?
N6 C22 C20 14.6(12) . 2_655 ?
N4 C22 C20 103.6(16) 2_655 2_655 ?
C21 C22 C20 137.7(18) . 2_655 ?
C17 C23 C18 104(2) 2_655 2_655 ?
C17 C23 C32 171(2) 2_655 . ?
C18 C23 C32 68.8(13) 2_655 . ?
C17 C23 N5 74.2(19) 2_655 . ?
C18 C23 N5 170(2) 2_655 . ?
C32 C23 N5 111.4(12) . . ?
C17 C23 N4 69.1(17) 2_655 2_655 ?
C18 C23 N4 169(3) 2_655 2_655 ?
C32 C23 N4 116.5(13) . 2_655 ?
N5 C23 N4 5.1(11) . 2_655 ?
C17 C23 C24 54.5(17) 2_655 . ?
C18 C23 C24 52.1(12) 2_655 . ?
C32 C23 C24 120.1(12) . . ?
N5 C23 C24 128.4(13) . . ?
N4 C23 C24 123.3(12) 2_655 . ?
C17 C23 C19 159(2) 2_655 2_655 ?
C18 C23 C19 57.6(11) 2_655 2_655 ?
C32 C23 C19 12.4(10) . 2_655 ?
N5 C23 C19 121.4(13) . 2_655 ?
N4 C23 C19 126.5(15) 2_655 2_655 ?
C24 C23 C19 109.6(12) . 2_655 ?
C17 C23 C21 112(2) 2_655 2_655 ?
C18 C23 C21 140.4(15) 2_655 2_655 ?
C32 C23 C21 73.0(10) . 2_655 ?
N5 C23 C21 38.4(10) . 2_655 ?
N4 C23 C21 43.5(8) 2_655 2_655 ?
C24 C23 C21 166.8(12) . 2_655 ?
C19 C23 C21 83.3(10) 2_655 2_655 ?
C17 C23 C20 154(2) 2_655 2_655 ?
C18 C23 C20 99.4(13) 2_655 2_655 ?
C32 C23 C20 30.8(9) . 2_655 ?
N5 C23 C20 80.7(11) . 2_655 ?
N4 C23 C20 85.9(11) 2_655 2_655 ?
C24 C23 C20 150.8(12) . 2_655 ?
C19 C23 C20 41.9(7) 2_655 2_655 ?
C21 C23 C20 42.4(6) 2_655 2_655 ?
C18 C24 C17 71.4(13) 2_655 2_655 ?
C18 C24 O3 161.3(17) 2_655 . ?
C17 C24 O3 90.9(12) 2_655 . ?
C18 C24 C23 42.3(10) 2_655 . ?
C17 C24 C23 30.3(8) 2_655 . ?
O3 C24 C23 120.9(13) . . ?
C18 C24 C25 77.8(12) 2_655 . ?
C17 C24 C25 148.8(14) 2_655 . ?
O3 C24 C25 120.2(13) . . ?
C23 C24 C25 118.5(11) . . ?
C30 C25 C26 125.0(12) . . ?
C30 C25 C24 118.1(12) . . ?
C26 C25 C24 116.7(11) . . ?
C30 C25 C18 77.5(10) . 2_655 ?
C26 C25 C18 155.9(12) . 2_655 ?
C24 C25 C18 41.0(7) . 2_655 ?
C27 C26 C25 109.1(13) . . ?
C27 C26 H13 125.4 . . ?
C25 C26 H13 125.4 . . ?
C28 C27 C26 123.7(16) . . ?
C28 C27 H14 118.1 . . ?
C26 C27 H14 118.1 . . ?
C29 C28 C27 129.4(16) . . ?
C29 C28 H15 115.3 . . ?
C27 C28 H15 115.3 . . ?
C28 C29 C30 110.1(14) . . ?
C28 C29 H16 125.0 . . ?
C30 C29 H16 125.0 . . ?
C25 C30 C29 121.4(13) . . ?
C25 C30 C31 122.6(12) . . ?
C29 C30 C31 116.0(13) . . ?
C25 C30 C18 57.9(8) . 2_655 ?
C29 C30 C18 179.2(14) . 2_655 ?
C31 C30 C18 64.8(8) . 2_655 ?
C19 C31 O4 113.4(18) 2_655 . ?
C19 C31 C30 117.6(15) 2_655 . ?
O4 C31 C30 127.5(13) . . ?
C19 C31 C32 11.0(17) 2_655 . ?
O4 C31 C32 117.0(14) . . ?
C30 C31 C32 115.4(12) . . ?
C19 C31 C18 47.0(10) 2_655 2_655 ?
O4 C31 C18 159.4(15) . 2_655 ?
C30 C31 C18 70.7(9) . 2_655 ?
C32 C31 C18 45.5(9) . 2_655 ?
C19 C32 C20 118(4) 2_655 2_655 ?
C19 C32 C23 125(4) 2_655 . ?
C20 C32 C23 109.1(15) 2_655 . ?
C19 C32 C18 86(4) 2_655 2_655 ?
C20 C32 C18 151.0(19) 2_655 2_655 ?
C23 C32 C18 42.4(9) . 2_655 ?
C19 C32 N6 114(4) 2_655 . ?
C20 C32 N6 11(2) 2_655 . ?
C23 C32 N6 106.6(11) . . ?
C18 C32 N6 145.4(16) 2_655 . ?
C19 C32 C31 30(5) 2_655 . ?
C20 C32 C31 125.8(17) 2_655 . ?
C23 C32 C31 124.8(13) . . ?
C18 C32 C31 83.2(12) 2_655 . ?
N6 C32 C31 128.4(13) . . ?
C19 C32 C21 148(6) 2_655 2_655 ?
C20 C32 C21 42.6(11) 2_655 2_655 ?
C23 C32 C21 66.6(9) . 2_655 ?
C18 C32 C21 108.4(11) 2_655 2_655 ?
N6 C32 C21 40.7(8) . 2_655 ?
C31 C32 C21 168.4(13) . 2_655 ?
F1 B1 F1 111.0(10) 2_655 . ?
F1 B1 F2 109.4(3) 2_655 2_655 ?
F1 B1 F2 108.5(3) . 2_655 ?
F1 B1 F2 108.5(3) 2_655 . ?
F1 B1 F2 109.4(3) . . ?
F2 B1 F2 110.1(10) 2_655 . ?
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 N4 2.116(17) 2_655 ?
Fe1 N4 2.116(17) . ?
Fe1 N2 2.182(5) 2_655 ?
Fe1 N2 2.182(5) . ?
Fe1 N1 2.209(4) 2_655 ?
Fe1 N1 2.209(4) . ?
Fe1 N5 2.229(14) . ?
Fe1 N5 2.229(14) 2_655 ?
N1 C5 1.329(7) . ?
N1 C1 1.344(8) . ?
N2 C6 1.332(7) . ?
N2 C7 1.357(7) . ?
N3 C6 1.351(7) . ?
N3 C16 1.364(7) . ?
N3 H17 0.8800 . ?
O1 C8 1.232(6) . ?
O2 C15 1.227(6) . ?
C1 C2 1.377(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.347(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.453(8) . ?
C7 C16 1.359(7) . ?
C7 C8 1.459(8) . ?
C8 C9 1.505(8) . ?
C9 C10 1.389(8) . ?
C9 C14 1.416(7) . ?
C10 C11 1.400(9) . ?
C10 H5 0.9500 . ?
C11 C12 1.361(8) . ?
C11 H6 0.9500 . ?
C12 C13 1.402(9) . ?
C12 H7 0.9500 . ?
C13 C14 1.373(8) . ?
C13 H8 0.9500 . ?
C14 C15 1.467(8) . ?
C15 C16 1.462(8) . ?
N4 N5 0.14(3) 2_655 ?
N4 C21 1.331(15) . ?
N4 C17 1.364(16) . ?
N4 C23 1.44(2) 2_655 ?
N4 C22 1.47(3) 2_655 ?
N5 C21 1.21(3) 2_655 ?
N5 C22 1.359(15) . ?
N5 C17 1.38(2) 2_655 ?
N5 C23 1.382(16) . ?
N6 C20 0.41(3) 2_655 ?
N6 C21 1.32(2) 2_655 ?
N6 C22 1.388(15) . ?
N6 C32 1.403(16) . ?
N6 C19 1.63(3) 2_655 ?
O3 C24 1.214(13) . ?
O3 C17 1.715(19) 2_655 ?
O4 C31 1.228(13) . ?
C17 C23 0.738(17) 2_655 ?
C17 C24 1.19(2) 2_655 ?
C17 C18 1.370(16) . ?
C18 C23 0.98(2) 2_655 ?
C18 C24 1.154(19) 2_655 ?
C18 C32 1.36(2) 2_655 ?
C18 C19 1.398(16) . ?
C18 C25 1.72(2) 2_655 ?
C18 C31 1.90(2) 2_655 ?
C18 C30 1.98(2) 2_655 ?
C19 C32 0.43(2) 2_655 ?
C19 C31 1.14(2) 2_655 ?
C19 C20 1.343(17) . ?
C19 C23 1.65(2) 2_655 ?
C20 C32 1.08(3) 2_655 ?
C20 C21 1.421(16) . ?
C20 C22 1.55(3) 2_655 ?
C20 C23 2.00(2) 2_655 ?
C21 C22 0.25(4) 2_655 ?
C21 C22 1.474(13) . ?
C21 C21 1.70(3) 2_655 ?
C21 C23 1.93(2) 2_655 ?
C21 C32 2.01(2) 2_655 ?
C22 C22 1.25(3) 2_655 ?
C23 C32 1.362(15) . ?
C23 C24 1.458(15) . ?
C24 C25 1.540(15) . ?
C25 C30 1.425(14) . ?
C25 C26 1.481(16) . ?
C26 C27 1.387(15) . ?
C26 H13 0.9500 . ?
C27 C28 1.381(16) . ?
C27 H14 0.9500 . ?
C28 C29 1.369(17) . ?
C28 H15 0.9500 . ?
C29 C30 1.439(15) . ?
C29 H16 0.9500 . ?
C30 C31 1.473(16) . ?
C31 C32 1.492(16) . ?
B1 F1 1.376(8) 2_655 ?
B1 F1 1.376(8) . ?
B1 F2 1.403(8) 2_655 ?
B1 F2 1.403(8) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.7(9) . . . . ?
Fe1 N1 C1 C2 -176.8(5) . . . . ?
N1 C1 C2 C3 -2.1(10) . . . . ?
C1 C2 C3 C4 2.0(11) . . . . ?
C2 C3 C4 C5 -1.7(11) . . . . ?
C1 N1 C5 C4 -1.3(9) . . . . ?
Fe1 N1 C5 C4 177.4(5) . . . . ?
C1 N1 C5 C6 178.5(5) . . . . ?
Fe1 N1 C5 C6 -2.8(6) . . . . ?
C3 C4 C5 N1 1.3(10) . . . . ?
C3 C4 C5 C6 -178.5(6) . . . . ?
C7 N2 C6 N3 -1.6(6) . . . . ?
Fe1 N2 C6 N3 -173.1(4) . . . . ?
C7 N2 C6 C5 -178.9(5) . . . . ?
Fe1 N2 C6 C5 9.7(7) . . . . ?
C16 N3 C6 N2 0.5(6) . . . . ?
C16 N3 C6 C5 177.5(6) . . . . ?
N1 C5 C6 N2 -4.8(8) . . . . ?
C4 C5 C6 N2 175.0(6) . . . . ?
N1 C5 C6 N3 178.5(5) . . . . ?
C4 C5 C6 N3 -1.7(10) . . . . ?
C6 N2 C7 C16 2.2(6) . . . . ?
Fe1 N2 C7 C16 169.5(5) . . . . ?
C6 N2 C7 C8 178.6(5) . . . . ?
Fe1 N2 C7 C8 -14.1(10) . . . . ?
N2 C7 C8 O1 0.4(10) . . . . ?
C16 C7 C8 O1 176.5(6) . . . . ?
N2 C7 C8 C9 179.5(6) . . . . ?
C16 C7 C8 C9 -4.5(8) . . . . ?
O1 C8 C9 C10 -2.4(9) . . . . ?
C7 C8 C9 C10 178.5(5) . . . . ?
O1 C8 C9 C14 177.9(6) . . . . ?
C7 C8 C9 C14 -1.2(8) . . . . ?
C14 C9 C10 C11 -2.6(9) . . . . ?
C8 C9 C10 C11 177.7(6) . . . . ?
C9 C10 C11 C12 2.1(10) . . . . ?
C10 C11 C12 C13 -1.3(11) . . . . ?
C11 C12 C13 C14 0.9(11) . . . . ?
C12 C13 C14 C9 -1.4(10) . . . . ?
C12 C13 C14 C15 176.6(6) . . . . ?
C10 C9 C14 C13 2.3(9) . . . . ?
C8 C9 C14 C13 -178.0(6) . . . . ?
C10 C9 C14 C15 -175.7(6) . . . . ?
C8 C9 C14 C15 4.0(9) . . . . ?
C13 C14 C15 O2 1.0(10) . . . . ?
C9 C14 C15 O2 179.0(6) . . . . ?
C13 C14 C15 C16 -179.3(6) . . . . ?
C9 C14 C15 C16 -1.3(9) . . . . ?
N2 C7 C16 N3 -2.0(7) . . . . ?
C8 C7 C16 N3 -178.7(5) . . . . ?
N2 C7 C16 C15 -175.5(6) . . . . ?
C8 C7 C16 C15 7.8(9) . . . . ?
C6 N3 C16 C7 0.9(6) . . . . ?
C6 N3 C16 C15 174.2(6) . . . . ?
O2 C15 C16 C7 175.0(6) . . . . ?
C14 C15 C16 C7 -4.7(9) . . . . ?
O2 C15 C16 N3 2.9(10) . . . . ?
C14 C15 C16 N3 -176.8(6) . . . . ?
N5 N4 C17 C23 8(30) 2_655 . . 2_655 ?
C21 N4 C17 C23 9(4) . . . 2_655 ?
C22 N4 C17 C23 13(4) 2_655 . . 2_655 ?
Fe1 N4 C17 C23 -169(3) . . . 2_655 ?
N5 N4 C17 C18 0(32) 2_655 . . . ?
C21 N4 C17 C18 1(5) . . . . ?
C23 N4 C17 C18 -8(2) 2_655 . . . ?
C22 N4 C17 C18 5(5) 2_655 . . . ?
Fe1 N4 C17 C18 -177.1(18) . . . . ?
C21 N4 C17 N5 1(28) . . . 2_655 ?
C23 N4 C17 N5 -8(30) 2_655 . . 2_655 ?
C22 N4 C17 N5 6(28) 2_655 . . 2_655 ?
Fe1 N4 C17 N5 -177(33) . . . 2_655 ?
N5 N4 C17 O3 173(29) 2_655 . . 2_655 ?
C21 N4 C17 O3 174(3) . . . 2_655 ?
C23 N4 C17 O3 165(4) 2_655 . . 2_655 ?
C22 N4 C17 O3 179(3) 2_655 . . 2_655 ?
Fe1 N4 C17 O3 -4(4) . . . 2_655 ?
C24 C17 C18 C23 -160(3) 2_655 . . 2_655 ?
N4 C17 C18 C23 11(3) . . . 2_655 ?
N5 C17 C18 C23 11(3) 2_655 . . 2_655 ?
O3 C17 C18 C23 -164(3) 2_655 . . 2_655 ?
C23 C17 C18 C24 160(3) 2_655 . . 2_655 ?
N4 C17 C18 C24 171(3) . . . 2_655 ?
N5 C17 C18 C24 171(3) 2_655 . . 2_655 ?
O3 C17 C18 C24 -4.4(12) 2_655 . . 2_655 ?
C23 C17 C18 C32 -6(3) 2_655 . . 2_655 ?
C24 C17 C18 C32 -166(2) 2_655 . . 2_655 ?
N4 C17 C18 C32 5(3) . . . 2_655 ?
N5 C17 C18 C32 5(3) 2_655 . . 2_655 ?
O3 C17 C18 C32 -170.2(14) 2_655 . . 2_655 ?
C23 C17 C18 C19 -14(3) 2_655 . . . ?
C24 C17 C18 C19 -173(2) 2_655 . . . ?
N4 C17 C18 C19 -2(3) . . . . ?
N5 C17 C18 C19 -2(3) 2_655 . . . ?
O3 C17 C18 C19 -177.9(15) 2_655 . . . ?
C23 C17 C18 C25 155(3) 2_655 . . 2_655 ?
C24 C17 C18 C25 -5.1(15) 2_655 . . 2_655 ?
N4 C17 C18 C25 166(2) . . . 2_655 ?
N5 C17 C18 C25 166(2) 2_655 . . 2_655 ?
O3 C17 C18 C25 -9.5(16) 2_655 . . 2_655 ?
C23 C17 C18 C31 6(4) 2_655 . . 2_655 ?
C24 C17 C18 C31 -154(3) 2_655 . . 2_655 ?
N4 C17 C18 C31 17(4) . . . 2_655 ?
N5 C17 C18 C31 17(4) 2_655 . . 2_655 ?
O3 C17 C18 C31 -159(2) 2_655 . . 2_655 ?
C23 C17 C18 C30 130(4) 2_655 . . 2_655 ?
C24 C17 C18 C30 -30(4) 2_655 . . 2_655 ?
N4 C17 C18 C30 141(4) . . . 2_655 ?
N5 C17 C18 C30 141(3) 2_655 . . 2_655 ?
O3 C17 C18 C30 -34(4) 2_655 . . 2_655 ?
C23 C18 C19 C32 18(5) 2_655 . . 2_655 ?
C17 C18 C19 C32 25(6) . . . 2_655 ?
C25 C18 C19 C32 -142(5) 2_655 . . 2_655 ?
C31 C18 C19 C32 -139(6) 2_655 . . 2_655 ?
C30 C18 C19 C32 -142(6) 2_655 . . 2_655 ?
C23 C18 C19 C31 157(2) 2_655 . . 2_655 ?
C32 C18 C19 C31 139(6) 2_655 . . 2_655 ?
C17 C18 C19 C31 164.2(17) . . . 2_655 ?
C25 C18 C19 C31 -3(2) 2_655 . . 2_655 ?
C30 C18 C19 C31 -3.3(15) 2_655 . . 2_655 ?
C23 C18 C19 C20 4(3) 2_655 . . . ?
C32 C18 C19 C20 -14(4) 2_655 . . . ?
C17 C18 C19 C20 11(3) . . . . ?
C25 C18 C19 C20 -156(2) 2_655 . . . ?
C31 C18 C19 C20 -153(3) 2_655 . . . ?
C30 C18 C19 C20 -156(2) 2_655 . . . ?
C23 C18 C19 N6 -8(2) 2_655 . . 2_655 ?
C32 C18 C19 N6 -27(4) 2_655 . . 2_655 ?
C17 C18 C19 N6 -1(3) . . . 2_655 ?
C25 C18 C19 N6 -168.5(14) 2_655 . . 2_655 ?
C31 C18 C19 N6 -165(3) 2_655 . . 2_655 ?
C30 C18 C19 N6 -168.8(18) 2_655 . . 2_655 ?
C32 C18 C19 C23 -18(5) 2_655 . . 2_655 ?
C17 C18 C19 C23 7.1(16) . . . 2_655 ?
C25 C18 C19 C23 -160(2) 2_655 . . 2_655 ?
C31 C18 C19 C23 -157(2) 2_655 . . 2_655 ?
C30 C18 C19 C23 -160.3(17) 2_655 . . 2_655 ?
C32 C19 C20 N6 -122(9) 2_655 . . 2_655 ?
C31 C19 C20 N6 118(6) 2_655 . . 2_655 ?
C18 C19 C20 N6 -102(6) . . . 2_655 ?
C23 C19 C20 N6 -100(6) 2_655 . . 2_655 ?
C31 C19 C20 C32 -120(9) 2_655 . . 2_655 ?
C18 C19 C20 C32 19(6) . . . 2_655 ?
N6 C19 C20 C32 122(9) 2_655 . . 2_655 ?
C23 C19 C20 C32 22(6) 2_655 . . 2_655 ?
C32 C19 C20 C21 -38(7) 2_655 . . . ?
C31 C19 C20 C21 -158(3) 2_655 . . . ?
C18 C19 C20 C21 -18(4) . . . . ?
N6 C19 C20 C21 84(6) 2_655 . . . ?
C23 C19 C20 C21 -16(3) 2_655 . . . ?
C32 C19 C20 C22 -44(7) 2_655 . . 2_655 ?
C31 C19 C20 C22 -164(3) 2_655 . . 2_655 ?
C18 C19 C20 C22 -24(4) . . . 2_655 ?
N6 C19 C20 C22 78(7) 2_655 . . 2_655 ?
C23 C19 C20 C22 -22(3) 2_655 . . 2_655 ?
C32 C19 C20 C23 -22(6) 2_655 . . 2_655 ?
C31 C19 C20 C23 -142(4) 2_655 . . 2_655 ?
C18 C19 C20 C23 -2.5(16) . . . 2_655 ?
N6 C19 C20 C23 100(6) 2_655 . . 2_655 ?
N5 N4 C21 C22 156(74) 2_655 . . 2_655 ?
C17 N4 C21 C22 153(19) . . . 2_655 ?
C23 N4 C21 C22 158(20) 2_655 . . 2_655 ?
Fe1 N4 C21 C22 -29(21) . . . 2_655 ?
C17 N4 C21 N5 -2(67) . . . 2_655 ?
C23 N4 C21 N5 2(68) 2_655 . . 2_655 ?
C22 N4 C21 N5 -156(74) 2_655 . . 2_655 ?
Fe1 N4 C21 N5 176(72) . . . 2_655 ?
N5 N4 C21 N6 9(71) 2_655 . . 2_655 ?
C17 N4 C21 N6 6(6) . . . 2_655 ?
C23 N4 C21 N6 11(5) 2_655 . . 2_655 ?
C22 N4 C21 N6 -147(24) 2_655 . . 2_655 ?
Fe1 N4 C21 N6 -176(3) . . . 2_655 ?
N5 N4 C21 C20 -5(71) 2_655 . . . ?
C17 N4 C21 C20 -7(5) . . . . ?
C23 N4 C21 C20 -3(4) 2_655 . . . ?
C22 N4 C21 C20 -161(23) 2_655 . . . ?
Fe1 N4 C21 C20 170(2) . . . . ?
N5 N4 C21 C22 -179(100) 2_655 . . . ?
C17 N4 C21 C22 179(2) . . . . ?
C23 N4 C21 C22 -176.8(16) 2_655 . . . ?
C22 N4 C21 C22 25(19) 2_655 . . . ?
Fe1 N4 C21 C22 -3(3) . . . . ?
N5 N4 C21 C21 178(100) 2_655 . . 2_655 ?
C17 N4 C21 C21 176(3) . . . 2_655 ?
C23 N4 C21 C21 -180(4) 2_655 . . 2_655 ?
C22 N4 C21 C21 22(17) 2_655 . . 2_655 ?
Fe1 N4 C21 C21 -6(5) . . . 2_655 ?
N5 N4 C21 C23 -2(68) 2_655 . . 2_655 ?
C17 N4 C21 C23 -4.4(19) . . . 2_655 ?
C22 N4 C21 C23 -158(20) 2_655 . . 2_655 ?
Fe1 N4 C21 C23 173(4) . . . 2_655 ?
N5 N4 C21 C32 -2(70) 2_655 . . 2_655 ?
C17 N4 C21 C32 -4(3) . . . 2_655 ?
C23 N4 C21 C32 0(2) 2_655 . . 2_655 ?
C22 N4 C21 C32 -158(21) 2_655 . . 2_655 ?
Fe1 N4 C21 C32 174(2) . . . 2_655 ?
N6 C20 C21 C22 -21(19) 2_655 . . 2_655 ?
C32 C20 C21 C22 -155(19) 2_655 . . 2_655 ?
C19 C20 C21 C22 -145(19) . . . 2_655 ?
C23 C20 C21 C22 -159(20) 2_655 . . 2_655 ?
N6 C20 C21 N5 140(7) 2_655 . . 2_655 ?
C32 C20 C21 N5 6(5) 2_655 . . 2_655 ?
C19 C20 C21 N5 16(5) . . . 2_655 ?
C22 C20 C21 N5 161(23) 2_655 . . 2_655 ?
C23 C20 C21 N5 2(3) 2_655 . . 2_655 ?
C32 C20 C21 N6 -134(7) 2_655 . . 2_655 ?
C19 C20 C21 N6 -124(7) . . . 2_655 ?
C22 C20 C21 N6 21(19) 2_655 . . 2_655 ?
C23 C20 C21 N6 -138(6) 2_655 . . 2_655 ?
N6 C20 C21 N4 140(7) 2_655 . . . ?
C32 C20 C21 N4 6(4) 2_655 . . . ?
C19 C20 C21 N4 17(5) . . . . ?
C22 C20 C21 N4 162(22) 2_655 . . . ?
C23 C20 C21 N4 2(3) 2_655 . . . ?
N6 C20 C21 C22 -47(6) 2_655 . . . ?
C32 C20 C21 C22 179.0(19) 2_655 . . . ?
C19 C20 C21 C22 -170.5(18) . . . . ?
C22 C20 C21 C22 -26(19) 2_655 . . . ?
C23 C20 C21 C22 175(2) 2_655 . . . ?
N6 C20 C21 C21 -43(7) 2_655 . . 2_655 ?
C32 C20 C21 C21 -178(4) 2_655 . . 2_655 ?
C19 C20 C21 C21 -167(4) . . . 2_655 ?
C22 C20 C21 C21 -22(15) 2_655 . . 2_655 ?
C23 C20 C21 C21 179(5) 2_655 . . 2_655 ?
N6 C20 C21 C23 138(6) 2_655 . . 2_655 ?
C32 C20 C21 C23 4(2) 2_655 . . 2_655 ?
C19 C20 C21 C23 14(2) . . . 2_655 ?
C22 C20 C21 C23 159(20) 2_655 . . 2_655 ?
N6 C20 C21 C32 134(7) 2_655 . . 2_655 ?
C19 C20 C21 C32 10(2) . . . 2_655 ?
C22 C20 C21 C32 155(19) 2_655 . . 2_655 ?
C23 C20 C21 C32 -4(2) 2_655 . . 2_655 ?
N4 N5 C22 C21 160(59) 2_655 . . 2_655 ?
C17 N5 C22 C21 -31(22) 2_655 . . 2_655 ?
C23 N5 C22 C21 -23(21) . . . 2_655 ?
Fe1 N5 C22 C21 153(20) . . . 2_655 ?
N4 N5 C22 C22 14(55) 2_655 . . 2_655 ?
C21 N5 C22 C22 -147(26) 2_655 . . 2_655 ?
C17 N5 C22 C22 -178(5) 2_655 . . 2_655 ?
C23 N5 C22 C22 -170(5) . . . 2_655 ?
Fe1 N5 C22 C22 6(6) . . . 2_655 ?
N4 N5 C22 N6 -174(54) 2_655 . . . ?
C21 N5 C22 N6 26(19) 2_655 . . . ?
C17 N5 C22 N6 -5(6) 2_655 . . . ?
C23 N5 C22 N6 3(4) . . . . ?
Fe1 N5 C22 N6 179(2) . . . . ?
C21 N5 C22 N4 -160(59) 2_655 . . 2_655 ?
C17 N5 C22 N4 169(58) 2_655 . . 2_655 ?
C23 N5 C22 N4 176(56) . . . 2_655 ?
Fe1 N5 C22 N4 -8(53) . . . 2_655 ?
N4 N5 C22 C21 9(55) 2_655 . . . ?
C21 N5 C22 C21 -152(22) 2_655 . . . ?
C17 N5 C22 C21 177(3) 2_655 . . . ?
C23 N5 C22 C21 -175.0(14) . . . . ?
Fe1 N5 C22 C21 1(3) . . . . ?
N4 N5 C22 C20 177(54) 2_655 . . 2_655 ?
C21 N5 C22 C20 17(19) 2_655 . . 2_655 ?
C17 N5 C22 C20 -15(5) 2_655 . . 2_655 ?
C23 N5 C22 C20 -7(3) . . . 2_655 ?
Fe1 N5 C22 C20 169(2) . . . 2_655 ?
C20 N6 C22 C21 -20(18) 2_655 . . 2_655 ?
C32 N6 C22 C21 13(18) . . . 2_655 ?
C19 N6 C22 C21 21(18) 2_655 . . 2_655 ?
C20 N6 C22 C22 132(8) 2_655 . . 2_655 ?
C21 N6 C22 C22 152(23) 2_655 . . 2_655 ?
C32 N6 C22 C22 165(5) . . . 2_655 ?
C19 N6 C22 C22 173(5) 2_655 . . 2_655 ?
C20 N6 C22 N5 -40(7) 2_655 . . . ?
C21 N6 C22 N5 -21(15) 2_655 . . . ?
C32 N6 C22 N5 -7(3) . . . . ?
C19 N6 C22 N5 0(4) 2_655 . . . ?
C20 N6 C22 N4 -41(7) 2_655 . . 2_655 ?
C21 N6 C22 N4 -21(15) 2_655 . . 2_655 ?
C32 N6 C22 N4 -8(4) . . . 2_655 ?
C19 N6 C22 N4 0(4) 2_655 . . 2_655 ?
C20 N6 C22 C21 137(6) 2_655 . . . ?
C21 N6 C22 C21 157(19) 2_655 . . . ?
C32 N6 C22 C21 170.3(16) . . . . ?
C19 N6 C22 C21 177.8(14) 2_655 . . . ?
C21 N6 C22 C20 20(18) 2_655 . . 2_655 ?
C32 N6 C22 C20 33(5) . . . 2_655 ?
C19 N6 C22 C20 41(5) 2_655 . . 2_655 ?
C22 C21 C22 C21 60(51) 2_655 . . 2_655 ?
N5 C21 C22 C21 -53(26) 2_655 . . 2_655 ?
N6 C21 C22 C21 120(29) 2_655 . . 2_655 ?
N4 C21 C22 C21 -53(26) . . . 2_655 ?
C20 C21 C22 C21 134(29) . . . 2_655 ?
C23 C21 C22 C21 -61(25) 2_655 . . 2_655 ?
C32 C21 C22 C21 135(30) 2_655 . . 2_655 ?
N5 C21 C22 C22 -113(25) 2_655 . . 2_655 ?
N6 C21 C22 C22 61(22) 2_655 . . 2_655 ?
N4 C21 C22 C22 -113(25) . . . 2_655 ?
C20 C21 C22 C22 74(22) . . . 2_655 ?
C21 C21 C22 C22 -60(51) 2_655 . . 2_655 ?
C23 C21 C22 C22 -121(27) 2_655 . . 2_655 ?
C32 C21 C22 C22 75(22) 2_655 . . 2_655 ?
C22 C21 C22 N5 114(25) 2_655 . . . ?
N5 C21 C22 N5 1(4) 2_655 . . . ?
N6 C21 C22 N5 175(4) 2_655 . . . ?
N4 C21 C22 N5 1.3(14) . . . . ?
C20 C21 C22 N5 -172(4) . . . . ?
C21 C21 C22 N5 55(26) 2_655 . . . ?
C23 C21 C22 N5 -6(5) 2_655 . . . ?
C32 C21 C22 N5 -170(5) 2_655 . . . ?
C22 C21 C22 N6 -63(22) 2_655 . . . ?
N5 C21 C22 N6 -176(5) 2_655 . . . ?
N6 C21 C22 N6 -2(2) 2_655 . . . ?
N4 C21 C22 N6 -176(4) . . . . ?
C20 C21 C22 N6 11.0(19) . . . . ?
C21 C21 C22 N6 -123(29) 2_655 . . . ?
C23 C21 C22 N6 176(6) 2_655 . . . ?
C32 C21 C22 N6 12(3) 2_655 . . . ?
C22 C21 C22 N4 115(25) 2_655 . . 2_655 ?
N5 C21 C22 N4 1.8(15) 2_655 . . 2_655 ?
N6 C21 C22 N4 176(4) 2_655 . . 2_655 ?
N4 C21 C22 N4 2(4) . . . 2_655 ?
C20 C21 C22 N4 -171(4) . . . 2_655 ?
C21 C21 C22 N4 55(26) 2_655 . . 2_655 ?
C23 C21 C22 N4 -6(4) 2_655 . . 2_655 ?
C32 C21 C22 N4 -170(5) 2_655 . . 2_655 ?
C22 C21 C22 C20 -48(22) 2_655 . . 2_655 ?
N5 C21 C22 C20 -161(5) 2_655 . . 2_655 ?
N6 C21 C22 C20 13(2) 2_655 . . 2_655 ?
N4 C21 C22 C20 -161(5) . . . 2_655 ?
C20 C21 C22 C20 26(3) . . . 2_655 ?
C21 C21 C22 C20 -108(29) 2_655 . . 2_655 ?
C23 C21 C22 C20 -169(6) 2_655 . . 2_655 ?
C32 C21 C22 C20 27(4) 2_655 . . 2_655 ?
N4 N5 C23 C17 8(33) 2_655 . . 2_655 ?
C21 N5 C23 C17 -173(4) 2_655 . . 2_655 ?
C22 N5 C23 C17 -169(4) . . . 2_655 ?
Fe1 N5 C23 C17 17(4) . . . 2_655 ?
N4 N5 C23 C18 91(34) 2_655 . . 2_655 ?
C21 N5 C23 C18 -90(10) 2_655 . . 2_655 ?
C22 N5 C23 C18 -86(10) . . . 2_655 ?
C17 N5 C23 C18 83(10) 2_655 . . 2_655 ?
Fe1 N5 C23 C18 100(10) . . . 2_655 ?
N4 N5 C23 C32 -179(100) 2_655 . . . ?
C21 N5 C23 C32 0(3) 2_655 . . . ?
C22 N5 C23 C32 3(3) . . . . ?
C17 N5 C23 C32 172(3) 2_655 . . . ?
Fe1 N5 C23 C32 -170(3) . . . . ?
C21 N5 C23 N4 179(100) 2_655 . . 2_655 ?
C22 N5 C23 N4 -178(35) . . . 2_655 ?
C17 N5 C23 N4 -8(33) 2_655 . . 2_655 ?
Fe1 N5 C23 N4 9(30) . . . 2_655 ?
N4 N5 C23 C24 2(35) 2_655 . . . ?
C21 N5 C23 C24 -179(3) 2_655 . . . ?
C22 N5 C23 C24 -175(2) . . . . ?
C17 N5 C23 C24 -6(2) 2_655 . . . ?
Fe1 N5 C23 C24 11(5) . . . . ?
N4 N5 C23 C19 173(33) 2_655 . . 2_655 ?
C21 N5 C23 C19 -9(4) 2_655 . . 2_655 ?
C22 N5 C23 C19 -5(3) . . . 2_655 ?
C17 N5 C23 C19 164(3) 2_655 . . 2_655 ?
Fe1 N5 C23 C19 -179(3) . . . 2_655 ?
N4 N5 C23 C21 -179(100) 2_655 . . 2_655 ?
C22 N5 C23 C21 3(4) . . . 2_655 ?
C17 N5 C23 C21 173(4) 2_655 . . 2_655 ?
Fe1 N5 C23 C21 -170(6) . . . 2_655 ?
N4 N5 C23 C20 -177(34) 2_655 . . 2_655 ?
C21 N5 C23 C20 2(3) 2_655 . . 2_655 ?
C22 N5 C23 C20 5(3) . . . 2_655 ?
C17 N5 C23 C20 175(3) 2_655 . . 2_655 ?
Fe1 N5 C23 C20 -168(4) . . . 2_655 ?
C17 O3 C24 C18 -19(5) 2_655 . . 2_655 ?
C17 O3 C24 C23 4.6(13) 2_655 . . . ?
C17 O3 C24 C25 178(2) 2_655 . . . ?
C17 C23 C24 C18 160(3) 2_655 . . 2_655 ?
C32 C23 C24 C18 -11.1(19) . . . 2_655 ?
N5 C23 C24 C18 167(3) . . . 2_655 ?
N4 C23 C24 C18 167(3) 2_655 . . 2_655 ?
C19 C23 C24 C18 -3.9(16) 2_655 . . 2_655 ?
C21 C23 C24 C18 164(8) 2_655 . . 2_655 ?
C20 C23 C24 C18 -14(3) 2_655 . . 2_655 ?
C18 C23 C24 C17 -160(3) 2_655 . . 2_655 ?
C32 C23 C24 C17 -171(3) . . . 2_655 ?
N5 C23 C24 C17 7(3) . . . 2_655 ?
N4 C23 C24 C17 7(3) 2_655 . . 2_655 ?
C19 C23 C24 C17 -164(3) 2_655 . . 2_655 ?
C21 C23 C24 C17 3(7) 2_655 . . 2_655 ?
C20 C23 C24 C17 -174(4) 2_655 . . 2_655 ?
C17 C23 C24 O3 -9(3) 2_655 . . . ?
C18 C23 C24 O3 -169(2) 2_655 . . . ?
C32 C23 C24 O3 179.7(16) . . . . ?
N5 C23 C24 O3 -2(3) . . . . ?
N4 C23 C24 O3 -2(3) 2_655 . . . ?
C19 C23 C24 O3 -173.1(15) 2_655 . . . ?
C21 C23 C24 O3 -6(8) 2_655 . . . ?
C20 C23 C24 O3 177(2) 2_655 . . . ?
C17 C23 C24 C25 178(3) 2_655 . . . ?
C18 C23 C24 C25 17.5(19) 2_655 . . . ?
C32 C23 C24 C25 6(2) . . . . ?
N5 C23 C24 C25 -175(2) . . . . ?
N4 C23 C24 C25 -175(2) 2_655 . . . ?
C19 C23 C24 C25 13.5(19) 2_655 . . . ?
C21 C23 C24 C25 -179(7) 2_655 . . . ?
C20 C23 C24 C25 3(3) 2_655 . . . ?
C18 C24 C25 C30 8.5(16) 2_655 . . . ?
C17 C24 C25 C30 -1(4) 2_655 . . . ?
O3 C24 C25 C30 -176.9(14) . . . . ?
C23 C24 C25 C30 -3(2) . . . . ?
C18 C24 C25 C26 -167.8(15) 2_655 . . . ?
C17 C24 C25 C26 -177(3) 2_655 . . . ?
O3 C24 C25 C26 7(2) . . . . ?
C23 C24 C25 C26 -179.8(13) . . . . ?
C17 C24 C25 C18 -10(3) 2_655 . . 2_655 ?
O3 C24 C25 C18 175(2) . . . 2_655 ?
C23 C24 C25 C18 -11.9(12) . . . 2_655 ?
C30 C25 C26 C27 6(2) . . . . ?
C24 C25 C26 C27 -178.0(12) . . . . ?
C18 C25 C26 C27 162(3) 2_655 . . . ?
C25 C26 C27 C28 4(2) . . . . ?
C26 C27 C28 C29 -13(3) . . . . ?
C27 C28 C29 C30 9(3) . . . . ?
C26 C25 C30 C29 -9(2) . . . . ?
C24 C25 C30 C29 174.7(13) . . . . ?
C18 C25 C30 C29 -179.6(15) 2_655 . . . ?
C26 C25 C30 C31 173.6(14) . . . . ?
C24 C25 C30 C31 -2(2) . . . . ?
C18 C25 C30 C31 3.3(16) 2_655 . . . ?
C26 C25 C30 C18 170.3(18) . . . 2_655 ?
C24 C25 C30 C18 -5.7(11) . . . 2_655 ?
C28 C29 C30 C25 2(2) . . . . ?
C28 C29 C30 C31 179.1(14) . . . . ?
C25 C30 C31 C19 -7(3) . . . 2_655 ?
C29 C30 C31 C19 175.9(18) . . . 2_655 ?
C18 C30 C31 C19 -3.8(18) 2_655 . . 2_655 ?
C25 C30 C31 O4 -172.0(16) . . . . ?
C29 C30 C31 O4 11(3) . . . . ?
C18 C30 C31 O4 -169(2) 2_655 . . . ?
C25 C30 C31 C32 5(2) . . . . ?
C29 C30 C31 C32 -172.0(14) . . . . ?
C18 C30 C31 C32 8.3(13) 2_655 . . . ?
C25 C30 C31 C18 -3.1(15) . . . 2_655 ?
C29 C30 C31 C18 179.7(14) . . . 2_655 ?
C18 C23 C32 C19 24(7) 2_655 . . 2_655 ?
N5 C23 C32 C19 -145(7) . . . 2_655 ?
N4 C23 C32 C19 -145(7) 2_655 . . 2_655 ?
C24 C23 C32 C19 33(8) . . . 2_655 ?
C21 C23 C32 C19 -145(7) 2_655 . . 2_655 ?
C20 C23 C32 C19 -149(8) 2_655 . . 2_655 ?
C18 C23 C32 C20 173(3) 2_655 . . 2_655 ?
N5 C23 C32 C20 4(3) . . . 2_655 ?
N4 C23 C32 C20 4(3) 2_655 . . 2_655 ?
C24 C23 C32 C20 -177(2) . . . 2_655 ?
C19 C23 C32 C20 149(8) 2_655 . . 2_655 ?
C21 C23 C32 C20 4(2) 2_655 . . 2_655 ?
N5 C23 C32 C18 -169(2) . . . 2_655 ?
N4 C23 C32 C18 -169(3) 2_655 . . 2_655 ?
C24 C23 C32 C18 9.4(16) . . . 2_655 ?
C19 C23 C32 C18 -24(7) 2_655 . . 2_655 ?
C21 C23 C32 C18 -169(2) 2_655 . . 2_655 ?
C20 C23 C32 C18 -173(3) 2_655 . . 2_655 ?
C18 C23 C32 N6 162(2) 2_655 . . . ?
N5 C23 C32 N6 -8(2) . . . . ?
N4 C23 C32 N6 -8(3) 2_655 . . . ?
C24 C23 C32 N6 171.0(15) . . . . ?
C19 C23 C32 N6 138(8) 2_655 . . . ?
C21 C23 C32 N6 -7.8(19) 2_655 . . . ?
C20 C23 C32 N6 -12(2) 2_655 . . . ?
C18 C23 C32 C31 -13(2) 2_655 . . . ?
N5 C23 C32 C31 178(2) . . . . ?
N4 C23 C32 C31 178(2) 2_655 . . . ?
C24 C23 C32 C31 -4(3) . . . . ?
C19 C23 C32 C31 -37(6) 2_655 . . . ?
C21 C23 C32 C31 178(2) 2_655 . . . ?
C20 C23 C32 C31 174(4) 2_655 . . . ?
C18 C23 C32 C21 169(2) 2_655 . . 2_655 ?
N5 C23 C32 C21 0(2) . . . 2_655 ?
N4 C23 C32 C21 0(2) 2_655 . . 2_655 ?
C24 C23 C32 C21 179(2) . . . 2_655 ?
C19 C23 C32 C21 145(7) 2_655 . . 2_655 ?
C20 C23 C32 C21 -4(2) 2_655 . . 2_655 ?
C20 N6 C32 C19 -113(10) 2_655 . . 2_655 ?
C21 N6 C32 C19 154(6) 2_655 . . 2_655 ?
C22 N6 C32 C19 151(6) . . . 2_655 ?
C21 N6 C32 C20 -93(7) 2_655 . . 2_655 ?
C22 N6 C32 C20 -96(8) . . . 2_655 ?
C19 N6 C32 C20 113(10) 2_655 . . 2_655 ?
C20 N6 C32 C23 104(7) 2_655 . . . ?
C21 N6 C32 C23 11(3) 2_655 . . . ?
C22 N6 C32 C23 9(2) . . . . ?
C19 N6 C32 C23 -143(7) 2_655 . . . ?
C20 N6 C32 C18 126(7) 2_655 . . 2_655 ?
C21 N6 C32 C18 33(4) 2_655 . . 2_655 ?
C22 N6 C32 C18 31(4) . . . 2_655 ?
C19 N6 C32 C18 -121(8) 2_655 . . 2_655 ?
C20 N6 C32 C31 -81(7) 2_655 . . . ?
C21 N6 C32 C31 -175(2) 2_655 . . . ?
C22 N6 C32 C31 -177(2) . . . . ?
C19 N6 C32 C31 31(5) 2_655 . . . ?
C20 N6 C32 C21 93(7) 2_655 . . 2_655 ?
C22 N6 C32 C21 -2(3) . . . 2_655 ?
C19 N6 C32 C21 -154(6) 2_655 . . 2_655 ?
O4 C31 C32 C19 74(7) . . . 2_655 ?
C30 C31 C32 C19 -104(7) . . . 2_655 ?
C18 C31 C32 C19 -93(7) 2_655 . . 2_655 ?
C19 C31 C32 C20 -86(6) 2_655 . . 2_655 ?
O4 C31 C32 C20 -12(3) . . . 2_655 ?
C30 C31 C32 C20 170(3) . . . 2_655 ?
C18 C31 C32 C20 -179(3) 2_655 . . 2_655 ?
C19 C31 C32 C23 102(7) 2_655 . . . ?
O4 C31 C32 C23 175.2(18) . . . . ?
C30 C31 C32 C23 -2(3) . . . . ?
C18 C31 C32 C23 8.7(15) 2_655 . . . ?
C19 C31 C32 C18 93(7) 2_655 . . 2_655 ?
O4 C31 C32 C18 166.5(16) . . . 2_655 ?
C30 C31 C32 C18 -11.0(18) . . . 2_655 ?
C19 C31 C32 N6 -72(6) 2_655 . . . ?
O4 C31 C32 N6 2(3) . . . . ?
C30 C31 C32 N6 -175.5(19) . . . . ?
C18 C31 C32 N6 -165(3) 2_655 . . . ?
C19 C31 C32 C21 -89(11) 2_655 . . 2_655 ?
O4 C31 C32 C21 -15(10) . . . 2_655 ?
C30 C31 C32 C21 168(8) . . . 2_655 ?
C18 C31 C32 C21 178(10) 2_655 . . 2_655 ?
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
_platon_squeeze_void_content
1 0.057 0.136 0.250 298 125 12(H2O)
2 -0.035 0.364 0.750 298 128 12(H2O)
3 -0.054 0.636 0.250 298 125 12(H2O)
4 -0.013 0.864 0.750 298 128 12(H2O)
