#------------------------------------------------------------------------------
#$Date: 2020-09-26 08:27:54 +0300 (Sat, 26 Sep 2020) $
#$Revision: 256799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559209.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1559209
loop_
_publ_author_name
'Setifi, Zouaoui'
'Setifi, Fatima'
'Dege, Necmi'
'Al-Douh, Mohammed Hadi'
'Glidewell, Christopher'
_publ_section_title
;
 Bis[tris(pyridin-2-yl)amine]iron(II) tris(dicyanomethylidene)methanediide
;
_journal_coeditor_code           IM4010
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x201278
_journal_paper_doi               10.1107/S241431462001278X
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Fe (C15 H12 N4)2] (C10 N6)'
_chemical_formula_moiety         'C30 H24 Fe N8 2+, C10 N6 2-'
_chemical_formula_sum            'C40 H24 Fe N14'
_chemical_formula_weight         756.58
_chemical_name_systematic
;
Bis[tris(pyridin-2-yl)amine]iron(II) tris(dicyanomethylidene)methanediide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                98.825(7)
_cell_angle_beta                 90.900(7)
_cell_angle_gamma                117.747(6)
_cell_formula_units_Z            1
_cell_length_a                   9.8291(8)
_cell_length_b                   10.0499(8)
_cell_length_c                   11.0308(9)
_cell_measurement_reflns_used    4139
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.070
_cell_measurement_theta_min      1.878
_cell_volume                     948.19(15)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9558
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.547
_diffrn_reflns_theta_min         1.878
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       needle
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3955
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0673
_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)+(0.0793P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                2609
_reflns_number_total             3955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            im4010sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        948.18(14)
_cod_database_code               1559209
_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   0.845
_shelx_estimated_absorpt_t_max   0.952
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.5000 0.5000 0.5000 0.0477(2) Uani d 1 . .
N N1 0.6353(4) 0.6637(3) 0.7523(3) 0.0559(7) Uani d 1 . .
N N11 0.3931(4) 0.4694(4) 0.6537(3) 0.0543(7) Uani d 1 . .
C C12 0.4770(5) 0.5581(4) 0.7590(3) 0.0547(9) Uani d 1 . .
C C13 0.4143(6) 0.5505(5) 0.8704(4) 0.0666(11) Uani d 1 . .
H H13 0.4751 0.6135 0.9422 0.080 Uiso calc 1 . .
C C14 0.2641(6) 0.4510(6) 0.8747(4) 0.0801(13) Uani d 1 . .
H H14 0.2197 0.4468 0.9487 0.096 Uiso calc 1 . .
C C15 0.1770(5) 0.3547(6) 0.7664(4) 0.0752(12) Uani d 1 . .
H H15 0.0743 0.2826 0.7671 0.090 Uiso calc 1 . .
C C16 0.2460(5) 0.3686(5) 0.6582(4) 0.0648(10) Uani d 1 . .
H H16 0.1878 0.3053 0.5855 0.078 Uiso calc 1 . .
N N21 0.5931(3) 0.7238(3) 0.5604(3) 0.0541(7) Uani d 1 . .
C C22 0.6498(4) 0.7761(4) 0.6797(3) 0.0542(8) Uani d 1 . .
C C23 0.7155(5) 0.9278(4) 0.7338(4) 0.0641(10) Uani d 1 . .
H H23 0.7532 0.9593 0.8167 0.077 Uiso calc 1 . .
C C24 0.7241(5) 1.0313(5) 0.6631(4) 0.0716(11) Uani d 1 . .
H H24 0.7671 1.1347 0.6972 0.086 Uiso calc 1 . .
C C25 0.6677(5) 0.9800(5) 0.5398(4) 0.0686(11) Uani d 1 . .
H H25 0.6731 1.0489 0.4902 0.082 Uiso calc 1 . .
C C26 0.6037(5) 0.8267(5) 0.4910(4) 0.0608(9) Uani d 1 . .
H H26 0.5669 0.7934 0.4079 0.073 Uiso calc 1 . .
N N31 0.6765(3) 0.5035(3) 0.5924(3) 0.0513(7) Uani d 1 . .
C C32 0.7226(4) 0.5871(4) 0.7074(3) 0.0512(8) Uani d 1 . .
C C33 0.8442(5) 0.6016(5) 0.7805(4) 0.0635(10) Uani d 1 . .
H H33 0.8723 0.6618 0.8588 0.076 Uiso calc 1 . .
C C34 0.9249(5) 0.5253(5) 0.7360(4) 0.0685(11) Uani d 1 . .
H H34 1.0080 0.5323 0.7832 0.082 Uiso calc 1 . .
C C35 0.8768(5) 0.4382(5) 0.6184(4) 0.0644(10) Uani d 1 . .
H H35 0.9279 0.3850 0.5858 0.077 Uiso calc 1 . .
C C36 0.7564(4) 0.4297(4) 0.5503(4) 0.0578(9) Uani d 1 . .
H H36 0.7274 0.3708 0.4715 0.069 Uiso calc 1 . .
C C4 0.5000 1.0000 0.0000 0.0528(12) Uani d 1 . .
C C41 0.6447(8) 1.1099(8) 0.0634(6) 0.0546(17) Uani d 0.5 . .
C C42 0.4036(9) 0.8718(8) 0.0533(6) 0.0577(19) Uani d 0.5 . .
C C43 0.4494(9) 1.0165(9) -0.1150(6) 0.0536(17) Uani d 0.5 . .
C C411 0.768(3) 1.194(3) -0.001(3) 0.081(9) Uani d 0.5 . .
N N411 0.867(2) 1.287(2) -0.042(2) 0.093(6) Uani d 0.5 . .
C C412 0.673(2) 1.129(2) 0.1959(11) 0.053(4) Uani d 0.5 . .
N N412 0.704(3) 1.168(2) 0.3007(12) 0.078(4) Uani d 0.5 . .
C C421 0.462(4) 0.816(3) 0.142(3) 0.057(5) Uani d 0.5 . .
N N421 0.508(3) 0.755(2) 0.198(3) 0.088(7) Uani d 0.5 . .
C C422 0.2396(13) 0.790(3) 0.024(2) 0.054(5) Uani d 0.5 . .
N N422 0.1088(13) 0.7435(18) 0.0259(19) 0.073(3) Uani d 0.5 . .
C C431 0.353(3) 0.888(3) -0.204(2) 0.100(10) Uani d 0.5 . .
N N431 0.267(4) 0.791(3) -0.2778(18) 0.095(6) Uani d 0.5 . .
C C432 0.499(4) 1.164(3) -0.145(3) 0.074(10) Uani d 0.5 . .
N N432 0.545(3) 1.275(3) -0.184(3) 0.086(6) Uani d 0.5 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N31 Fe1 N31 2_666 . 180.00(17) ?
N31 Fe1 N21 2_666 2_666 88.18(12) ?
N31 Fe1 N21 . 2_666 91.82(11) ?
N31 Fe1 N21 2_666 . 91.82(12) ?
N31 Fe1 N21 . . 88.18(12) ?
N21 Fe1 N21 2_666 . 180.00(10) ?
N31 Fe1 N11 2_666 2_666 87.54(12) ?
N31 Fe1 N11 . 2_666 92.46(12) ?
N21 Fe1 N11 2_666 2_666 87.97(12) ?
N21 Fe1 N11 . 2_666 92.03(12) ?
N31 Fe1 N11 2_666 . 92.46(12) ?
N31 Fe1 N11 . . 87.55(12) ?
N21 Fe1 N11 2_666 . 92.03(12) ?
N21 Fe1 N11 . . 87.97(12) ?
N11 Fe1 N11 2_666 . 180.00(18) ?
C12 N1 C22 . . 111.5(3) ?
C12 N1 C32 . . 112.0(3) ?
C22 N1 C32 . . 111.1(3) ?
C16 N11 C12 . . 118.5(3) ?
C16 N11 Fe1 . . 124.8(3) ?
C12 N11 Fe1 . . 116.8(3) ?
N11 C12 C13 . . 121.9(4) ?
N11 C12 N1 . . 117.5(3) ?
C13 C12 N1 . . 120.6(4) ?
C14 C13 C12 . . 119.7(4) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C13 C14 C15 . . 118.9(4) ?
C13 C14 H14 . . 120.5 ?
C15 C14 H14 . . 120.5 ?
C16 C15 C14 . . 118.6(4) ?
C16 C15 H15 . . 120.7 ?
C14 C15 H15 . . 120.7 ?
N11 C16 C15 . . 122.4(4) ?
N11 C16 H16 . . 118.8 ?
C15 C16 H16 . . 118.8 ?
C26 N21 C22 . . 117.7(3) ?
C26 N21 Fe1 . . 124.9(3) ?
C22 N21 Fe1 . . 117.4(2) ?
N21 C22 C23 . . 123.4(3) ?
N21 C22 N1 . . 116.6(3) ?
C23 C22 N1 . . 119.9(3) ?
C24 C23 C22 . . 118.5(4) ?
C24 C23 H23 . . 120.7 ?
C22 C23 H23 . . 120.7 ?
C23 C24 C25 . . 118.9(4) ?
C23 C24 H24 . . 120.5 ?
C25 C24 H24 . . 120.5 ?
C26 C25 C24 . . 119.8(4) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
N21 C26 C25 . . 121.6(4) ?
N21 C26 H26 . . 119.2 ?
C25 C26 H26 . . 119.2 ?
C32 N31 C36 . . 116.5(3) ?
C32 N31 Fe1 . . 117.7(2) ?
C36 N31 Fe1 . . 125.8(2) ?
N31 C32 C33 . . 123.8(3) ?
N31 C32 N1 . . 116.2(3) ?
C33 C32 N1 . . 120.0(3) ?
C32 C33 C34 . . 119.0(4) ?
C32 C33 H33 . . 120.5 ?
C34 C33 H33 . . 120.5 ?
C35 C34 C33 . . 117.3(4) ?
C35 C34 H34 . . 121.3 ?
C33 C34 H34 . . 121.3 ?
C36 C35 C34 . . 120.8(3) ?
C36 C35 H35 . . 119.6 ?
C34 C35 H35 . . 119.6 ?
C35 C36 N31 . . 122.6(4) ?
C35 C36 H36 . . 118.7 ?
N31 C36 H36 . . 118.7 ?
C41 C4 C41 2_675 . 180.0(5) ?
C41 C4 C43 2_675 . 58.9(5) ?
C41 C4 C43 . . 121.1(5) ?
C41 C4 C43 2_675 2_675 121.1(5) ?
C41 C4 C43 . 2_675 58.9(5) ?
C43 C4 C43 . 2_675 180.0(7) ?
C41 C4 C42 2_675 . 60.7(4) ?
C41 C4 C42 . . 119.3(4) ?
C43 C4 C42 . . 119.6(4) ?
C43 C4 C42 2_675 . 60.4(4) ?
C41 C4 C42 2_675 2_675 119.3(4) ?
C41 C4 C42 . 2_675 60.7(4) ?
C43 C4 C42 . 2_675 60.4(4) ?
C43 C4 C42 2_675 2_675 119.6(4) ?
C42 C4 C42 . 2_675 180.0 ?
C43 C41 C411 2_675 . 154.6(16) ?
C43 C41 C4 2_675 . 60.6(4) ?
C411 C41 C4 . . 120.8(14) ?
C43 C41 C42 2_675 2_675 120.5(7) ?
C411 C41 C42 . 2_675 66.8(14) ?
C4 C41 C42 . 2_675 59.9(4) ?
C43 C41 C412 2_675 . 64.6(9) ?
C411 C41 C412 . . 118.0(16) ?
C4 C41 C412 . . 120.9(10) ?
C42 C41 C412 2_675 . 159.6(10) ?
C43 C41 C431 2_675 2_675 56.7(10) ?
C411 C41 C431 . 2_675 127.1(17) ?
C4 C41 C431 . 2_675 111.9(11) ?
C42 C41 C431 2_675 2_675 156.5(12) ?
C43 C41 C422 2_675 2_675 160.3(12) ?
C4 C41 C422 . 2_675 112.9(9) ?
C42 C41 C422 2_675 2_675 56.5(8) ?
C412 C41 C422 . 2_675 126.1(13) ?
C431 C41 C422 2_675 2_675 135.0(14) ?
C4 C42 C43 . 2_675 59.7(4) ?
C4 C42 C422 . . 122.3(11) ?
C43 C42 C422 2_675 . 159.3(13) ?
C4 C42 C41 . 2_675 59.5(4) ?
C43 C42 C41 2_675 2_675 119.1(7) ?
C422 C42 C41 . 2_675 67.0(10) ?
C4 C42 C421 . . 122.9(14) ?
C43 C42 C421 2_675 . 66.9(12) ?
C422 C42 C421 . . 114.8(17) ?
C41 C42 C421 2_675 . 159.9(16) ?
C4 C42 C411 . 2_675 110.2(10) ?
C43 C42 C411 2_675 2_675 157.1(15) ?
C41 C42 C411 2_675 2_675 55.5(9) ?
C421 C42 C411 . 2_675 126.9(16) ?
C4 C42 C432 . 2_675 111.2(11) ?
C43 C42 C432 2_675 2_675 56.5(9) ?
C422 C42 C432 . 2_675 126.6(15) ?
C41 C42 C432 2_675 2_675 155.9(16) ?
C411 C42 C432 2_675 2_675 138.6(14) ?
C41 C43 C431 2_675 . 67.3(15) ?
C41 C43 C4 2_675 . 60.5(4) ?
C431 C43 C4 . . 121.2(14) ?
C41 C43 C432 2_675 . 155.1(18) ?
C431 C43 C432 . . 118(2) ?
C4 C43 C432 . . 120.7(15) ?
C41 C43 C42 2_675 2_675 120.4(6) ?
C431 C43 C42 . 2_675 153.4(14) ?
C4 C43 C42 . 2_675 59.9(4) ?
C432 C43 C42 . 2_675 66.9(13) ?
C41 C43 C412 2_675 2_675 59.6(8) ?
C4 C43 C412 . 2_675 116.2(9) ?
C432 C43 C412 . 2_675 122.8(16) ?
C42 C43 C412 2_675 2_675 159.8(10) ?
C41 C43 C421 2_675 2_675 162.5(15) ?
C431 C43 C421 . 2_675 124.0(17) ?
C4 C43 C421 . 2_675 113.7(11) ?
C42 C43 C421 2_675 2_675 56.8(10) ?
C412 C43 C421 2_675 2_675 130.0(13) ?
C422 C411 N422 2_675 2_675 83(4) ?
C422 C411 N411 2_675 . 59(4) ?
C422 C411 C41 2_675 . 117(6) ?
N422 C411 C41 2_675 . 159(3) ?
N411 C411 C41 . . 167(4) ?
C422 C411 C42 2_675 2_675 62(5) ?
N422 C411 C42 2_675 2_675 142(3) ?
N411 C411 C42 . 2_675 121(3) ?
C41 C411 C42 . 2_675 57.7(9) ?
N422 N411 C422 2_675 2_675 91(3) ?
N422 N411 C411 2_675 . 76(3) ?
C431 C412 N431 2_675 2_675 101(6) ?
C431 C412 N412 2_675 . 79(7) ?
C431 C412 C41 2_675 . 108(7) ?
N431 C412 C41 2_675 . 145(2) ?
N412 C412 C41 . . 169(2) ?
C431 C412 C43 2_675 2_675 59(5) ?
N431 C412 C43 2_675 2_675 158(2) ?
N412 C412 C43 . 2_675 134(2) ?
C41 C412 C43 . 2_675 55.9(5) ?
N431 N412 C431 2_675 2_675 79(4) ?
N431 N412 C412 2_675 . 67(3) ?
C432 C421 N432 2_675 2_675 96(5) ?
C432 C421 N421 2_675 . 73(5) ?
C432 C421 C42 2_675 . 108(6) ?
N432 C421 C42 2_675 . 151(3) ?
N421 C421 C42 . . 169(4) ?
C432 C421 C43 2_675 2_675 58(5) ?
N432 C421 C43 2_675 2_675 152(3) ?
N421 C421 C43 . 2_675 128(3) ?
C42 C421 C43 . 2_675 56.3(7) ?
N432 N421 C432 2_675 2_675 84(4) ?
N432 N421 C421 2_675 . 67(4) ?
C411 C422 N411 2_675 2_675 104(6) ?
C411 C422 N422 2_675 . 80(5) ?
C411 C422 C42 2_675 . 106(5) ?
N411 C422 C42 2_675 . 150(3) ?
N422 C422 C42 . . 164(3) ?
C411 C422 C41 2_675 2_675 52(4) ?
N411 C422 C41 2_675 2_675 153(3) ?
N422 C422 C41 . 2_675 131(2) ?
C42 C422 C41 . 2_675 56.5(5) ?
N411 N422 C411 2_675 2_675 78(3) ?
N411 N422 C422 2_675 . 62(3) ?
C412 C431 N412 2_675 2_675 88(6) ?
C412 C431 N431 2_675 . 67(5) ?
C412 C431 C43 2_675 . 112(6) ?
N412 C431 C43 2_675 . 152(3) ?
N431 C431 C43 . . 174(4) ?
C412 C431 C41 2_675 2_675 63(7) ?
N412 C431 C41 2_675 2_675 150(3) ?
N431 C431 C41 . 2_675 126(3) ?
C43 C431 C41 . 2_675 56.1(9) ?
N412 N431 C412 2_675 2_675 87(4) ?
N412 N431 C431 2_675 . 76(4) ?
C421 C432 N421 2_675 2_675 90(5) ?
C421 C432 N432 2_675 . 67(5) ?
C421 C432 C43 2_675 . 111(6) ?
N421 C432 C43 2_675 . 154(3) ?
N432 C432 C43 . . 170(4) ?
C421 C432 C42 2_675 2_675 60(6) ?
N421 C432 C42 2_675 2_675 149(3) ?
N432 C432 C42 . 2_675 125(3) ?
C43 C432 C42 . 2_675 56.6(8) ?
N421 N432 C421 2_675 2_675 88(4) ?
N421 N432 C432 2_675 . 72(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N31 2_666 1.981(3) ?
Fe1 N31 . 1.981(3) ?
Fe1 N21 2_666 1.986(3) ?
Fe1 N21 . 1.986(3) ?
Fe1 N11 2_666 1.997(3) ?
Fe1 N11 . 1.997(3) ?
N1 C12 . 1.430(5) ?
N1 C22 . 1.438(5) ?
N1 C32 . 1.444(4) ?
N11 C16 . 1.331(5) ?
N11 C12 . 1.339(5) ?
C12 C13 . 1.380(5) ?
C13 C14 . 1.350(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.392(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.376(6) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
N21 C26 . 1.346(5) ?
N21 C22 . 1.346(4) ?
C22 C23 . 1.374(5) ?
C23 C24 . 1.367(6) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.385(6) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.375(6) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
N31 C32 . 1.349(4) ?
N31 C36 . 1.353(4) ?
C32 C33 . 1.368(5) ?
C33 C34 . 1.386(6) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.386(6) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.353(5) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C4 C41 2_675 1.414(7) ?
C4 C41 . 1.414(7) ?
C4 C43 . 1.416(7) ?
C4 C43 2_675 1.416(7) ?
C4 C42 . 1.420(7) ?
C4 C42 2_675 1.420(7) ?
C41 C411 . 1.395(15) ?
C41 C412 . 1.450(14) ?
C42 C422 . 1.431(14) ?
C42 C421 . 1.435(16) ?
C43 C431 . 1.402(16) ?
C43 C432 . 1.426(16) ?
C411 N411 . 1.147(17) ?
C412 N412 . 1.150(15) ?
C421 N421 . 1.149(16) ?
C422 N422 . 1.147(14) ?
C431 N431 . 1.138(17) ?
C432 N432 . 1.147(17) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C25 H25 N412 . 0.93 2.52 3.404(16) 159 y
C26 H26 N421 . 0.93 2.31 3.23(3) 170 y
C26 H26 N432 2_675 0.93 2.54 3.47(3) 173 y
C36 H36 N412 1_545 0.93 2.48 3.352(17) 157 y
C36 H36 N431 2_665 0.93 2.50 3.39(2) 160 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 N11 C12 C13 . . . . -1.7(5) ?
Fe1 N11 C12 C13 . . . . 178.1(3) ?
C16 N11 C12 N1 . . . . 178.9(3) ?
Fe1 N11 C12 N1 . . . . -1.3(4) ?
C22 N1 C12 N11 . . . . 63.6(4) ?
C32 N1 C12 N11 . . . . -61.7(4) ?
C22 N1 C12 C13 . . . . -115.8(4) ?
C32 N1 C12 C13 . . . . 118.9(3) ?
N11 C12 C13 C14 . . . . 0.1(6) ?
N1 C12 C13 C14 . . . . 179.4(3) ?
C12 C13 C14 C15 . . . . 2.0(6) ?
C13 C14 C15 C16 . . . . -2.3(6) ?
C12 N11 C16 C15 . . . . 1.3(5) ?
Fe1 N11 C16 C15 . . . . -178.4(3) ?
C14 C15 C16 N11 . . . . 0.7(6) ?
C26 N21 C22 C23 . . . . 0.9(5) ?
Fe1 N21 C22 C23 . . . . -179.2(3) ?
C26 N21 C22 N1 . . . . 179.3(3) ?
Fe1 N21 C22 N1 . . . . -0.8(4) ?
C12 N1 C22 N21 . . . . -62.2(4) ?
C32 N1 C22 N21 . . . . 63.6(4) ?
C12 N1 C22 C23 . . . . 116.3(4) ?
C32 N1 C22 C23 . . . . -118.0(4) ?
N21 C22 C23 C24 . . . . -0.1(6) ?
N1 C22 C23 C24 . . . . -178.4(4) ?
C22 C23 C24 C25 . . . . -0.5(6) ?
C23 C24 C25 C26 . . . . 0.3(7) ?
C22 N21 C26 C25 . . . . -1.1(5) ?
Fe1 N21 C26 C25 . . . . 179.0(3) ?
C24 C25 C26 N21 . . . . 0.5(6) ?
C36 N31 C32 C33 . . . . 0.8(5) ?
Fe1 N31 C32 C33 . . . . -178.8(3) ?
C36 N31 C32 N1 . . . . -179.1(3) ?
Fe1 N31 C32 N1 . . . . 1.2(4) ?
C12 N1 C32 N31 . . . . 61.7(4) ?
C22 N1 C32 N31 . . . . -63.8(4) ?
C12 N1 C32 C33 . . . . -118.3(4) ?
C22 N1 C32 C33 . . . . 116.2(4) ?
N31 C32 C33 C34 . . . . -0.9(6) ?
N1 C32 C33 C34 . . . . 179.1(4) ?
C32 C33 C34 C35 . . . . 0.2(6) ?
C33 C34 C35 C36 . . . . 0.4(6) ?
C34 C35 C36 N31 . . . . -0.4(6) ?
C32 N31 C36 C35 . . . . -0.2(5) ?
Fe1 N31 C36 C35 . . . . 179.5(3) ?
C43 C4 C41 C43 . . . 2_675 179.999(2) ?
C42 C4 C41 C43 . . . 2_675 0.5(6) ?
C42 C4 C41 C43 2_675 . . 2_675 -179.5(6) ?
C43 C4 C41 C411 . . . . -29.3(19) ?
C43 C4 C41 C411 2_675 . . . 150.7(19) ?
C42 C4 C41 C411 . . . . 151.1(18) ?
C42 C4 C41 C411 2_675 . . . -28.9(18) ?
C43 C4 C41 C42 . . . 2_675 -0.5(6) ?
C43 C4 C41 C42 2_675 . . 2_675 179.5(6) ?
C42 C4 C41 C42 . . . 2_675 179.999(2) ?
C43 C4 C41 C412 . . . . 155.8(10) ?
C43 C4 C41 C412 2_675 . . . -24.2(10) ?
C42 C4 C41 C412 . . . . -23.7(11) ?
C42 C4 C41 C412 2_675 . . . 156.3(11) ?
C43 C4 C41 C431 . . . 2_675 154.9(12) ?
C43 C4 C41 C431 2_675 . . 2_675 -25.1(12) ?
C42 C4 C41 C431 . . . 2_675 -24.6(13) ?
C42 C4 C41 C431 2_675 . . 2_675 155.4(13) ?
C43 C4 C41 C422 . . . 2_675 -20.8(13) ?
C43 C4 C41 C422 2_675 . . 2_675 159.2(13) ?
C42 C4 C41 C422 . . . 2_675 159.7(12) ?
C42 C4 C41 C422 2_675 . . 2_675 -20.3(12) ?
C41 C4 C42 C43 2_675 . . 2_675 179.5(6) ?
C41 C4 C42 C43 . . . 2_675 -0.5(6) ?
C43 C4 C42 C43 . . . 2_675 180.001(2) ?
C41 C4 C42 C422 2_675 . . . -24.7(14) ?
C41 C4 C42 C422 . . . . 155.3(14) ?
C43 C4 C42 C422 . . . . -24.2(15) ?
C43 C4 C42 C422 2_675 . . . 155.8(15) ?
C41 C4 C42 C41 . . . 2_675 179.999(2) ?
C43 C4 C42 C41 . . . 2_675 0.5(6) ?
C43 C4 C42 C41 2_675 . . 2_675 -179.5(6) ?
C41 C4 C42 C421 2_675 . . . 156.5(19) ?
C41 C4 C42 C421 . . . . -23.5(19) ?
C43 C4 C42 C421 . . . . 157.0(18) ?
C43 C4 C42 C421 2_675 . . . -23.0(18) ?
C41 C4 C42 C411 2_675 . . 2_675 -23.3(14) ?
C41 C4 C42 C411 . . . 2_675 156.7(14) ?
C43 C4 C42 C411 . . . 2_675 -22.8(15) ?
C43 C4 C42 C411 2_675 . . 2_675 157.2(15) ?
C41 C4 C42 C432 2_675 . . 2_675 155.3(17) ?
C41 C4 C42 C432 . . . 2_675 -24.7(17) ?
C43 C4 C42 C432 . . . 2_675 155.8(16) ?
C43 C4 C42 C432 2_675 . . 2_675 -24.2(16) ?
C41 C4 C43 C41 . . . 2_675 180.001(3) ?
C42 C4 C43 C41 . . . 2_675 -0.5(6) ?
C42 C4 C43 C41 2_675 . . 2_675 179.5(6) ?
C41 C4 C43 C431 2_675 . . . -30.5(16) ?
C41 C4 C43 C431 . . . . 149.5(16) ?
C42 C4 C43 C431 . . . . -30.9(16) ?
C42 C4 C43 C431 2_675 . . . 149.1(16) ?
C41 C4 C43 C432 2_675 . . . 151(2) ?
C41 C4 C43 C432 . . . . -29(2) ?
C42 C4 C43 C432 . . . . 150.6(19) ?
C42 C4 C43 C432 2_675 . . . -29.4(19) ?
C41 C4 C43 C42 2_675 . . 2_675 -179.5(6) ?
C41 C4 C43 C42 . . . 2_675 0.5(6) ?
C42 C4 C43 C42 . . . 2_675 180.001(3) ?
C41 C4 C43 C412 2_675 . . 2_675 -22.0(9) ?
C41 C4 C43 C412 . . . 2_675 158.0(9) ?
C42 C4 C43 C412 . . . 2_675 -22.5(11) ?
C42 C4 C43 C412 2_675 . . 2_675 157.5(11) ?
C41 C4 C43 C421 2_675 . . 2_675 161.5(16) ?
C41 C4 C43 C421 . . . 2_675 -18.5(16) ?
C42 C4 C43 C421 . . . 2_675 161.0(15) ?
C42 C4 C43 C421 2_675 . . 2_675 -19.0(15) ?
C43 C41 C411 C422 2_675 . . 2_675 131(11) ?
C4 C41 C411 C422 . . . 2_675 46(13) ?
C42 C41 C411 C422 2_675 . . 2_675 19(12) ?
C412 C41 C411 C422 . . . 2_675 -139(12) ?
C431 C41 C411 C422 2_675 . . 2_675 -139(12) ?
C43 C41 C411 N422 2_675 . . 2_675 -57(11) ?
C4 C41 C411 N422 . . . 2_675 -142(9) ?
C42 C41 C411 N422 2_675 . . 2_675 -169(10) ?
C412 C41 C411 N422 . . . 2_675 33(10) ?
C431 C41 C411 N422 2_675 . . 2_675 33(11) ?
C422 C41 C411 N422 2_675 . . 2_675 17E1(2) ?
C43 C41 C411 N411 2_675 . . . -157(12) ?
C4 C41 C411 N411 . . . . 117(13) ?
C42 C41 C411 N411 2_675 . . . 90(14) ?
C412 C41 C411 N411 . . . . -68(14) ?
C431 C41 C411 N411 2_675 . . . -68(14) ?
C422 C41 C411 N411 2_675 . . . 71(17) ?
C43 C41 C411 C42 2_675 . . 2_675 113(3) ?
C4 C41 C411 C42 . . . 2_675 27.0(16) ?
C412 C41 C411 C42 . . . 2_675 -158.0(11) ?
C431 C41 C411 C42 2_675 . . 2_675 -158.0(16) ?
C422 C41 C411 C42 2_675 . . 2_675 -19(12) ?
C422 C411 N411 N422 2_675 . . 2_675 -154(12) ?
C41 C411 N411 N422 . . . 2_675 128(13) ?
C42 C411 N411 N422 2_675 . . 2_675 -150(5) ?
N422 C411 N411 C422 2_675 . . 2_675 154(12) ?
C41 C411 N411 C422 . . . 2_675 -78(17) ?
C42 C411 N411 C422 2_675 . . 2_675 4(9) ?
C43 C41 C412 C431 2_675 . . 2_675 -28(11) ?
C411 C41 C412 C431 . . . 2_675 -180(11) ?
C4 C41 C412 C431 . . . 2_675 -5(11) ?
C42 C41 C412 C431 2_675 . . 2_675 81(11) ?
C422 C41 C412 C431 2_675 . . 2_675 171(10) ?
C43 C41 C412 N431 2_675 . . 2_675 -171(5) ?
C411 C41 C412 N431 . . . 2_675 38(5) ?
C4 C41 C412 N431 . . . 2_675 -147(4) ?
C42 C41 C412 N431 2_675 . . 2_675 -61(6) ?
C431 C41 C412 N431 2_675 . . 2_675 -142(13) ?
C422 C41 C412 N431 2_675 . . 2_675 29(5) ?
C43 C41 C412 N412 2_675 . . . -156(15) ?
C411 C41 C412 N412 . . . . 52(15) ?
C4 C41 C412 N412 . . . . -133(14) ?
C42 C41 C412 N412 2_675 . . . -47(16) ?
C431 C41 C412 N412 2_675 . . . -13E1(2) ?
C422 C41 C412 N412 2_675 . . . 43(15) ?
C411 C41 C412 C43 . . . 2_675 -151.7(19) ?
C4 C41 C412 C43 . . . 2_675 23.3(9) ?
C42 C41 C412 C43 2_675 . . 2_675 109(3) ?
C431 C41 C412 C43 2_675 . . 2_675 28(11) ?
C422 C41 C412 C43 2_675 . . 2_675 -160.6(15) ?
C431 C412 N412 N431 2_675 . . 2_675 -150(13) ?
C41 C412 N412 N431 . . . 2_675 -2E1(2) ?
C43 C412 N412 N431 2_675 . . 2_675 -172(7) ?
N431 C412 N412 C431 2_675 . . 2_675 150(13) ?
C41 C412 N412 C431 . . . 2_675 13E1(2) ?
C43 C412 N412 C431 2_675 . . 2_675 -22(9) ?
C4 C42 C421 C432 . . . 2_675 -6(15) ?
C43 C42 C421 C432 2_675 . . 2_675 -27(13) ?
C422 C42 C421 C432 . . . 2_675 176(13) ?
C41 C42 C421 C432 2_675 . . 2_675 85(13) ?
C411 C42 C421 C432 2_675 . . 2_675 174(13) ?
C4 C42 C421 N432 . . . 2_675 -150(7) ?
C43 C42 C421 N432 2_675 . . 2_675 -171(9) ?
C422 C42 C421 N432 . . . 2_675 31(9) ?
C41 C42 C421 N432 2_675 . . 2_675 -59(11) ?
C411 C42 C421 N432 2_675 . . 2_675 30(9) ?
C432 C42 C421 N432 2_675 . . 2_675 -14E1(2) ?
C4 C42 C421 N421 . . . . -96(17) ?
C43 C42 C421 N421 2_675 . . . -118(18) ?
C432 C42 C421 N421 2_675 . . . -9E1(3) ?
C4 C42 C421 C43 . . . 2_675 21.5(16) ?
C422 C42 C421 C43 . . . 2_675 -157.4(14) ?
C41 C42 C421 C43 2_675 . . 2_675 112(4) ?
C411 C42 C421 C43 2_675 . . 2_675 -158.7(18) ?
C432 C42 C421 C43 2_675 . . 2_675 27(13) ?
C432 C421 N421 N432 2_675 . . 2_675 -166(16) ?
C42 C421 N421 N432 . . . 2_675 -7E1(2) ?
C43 C421 N421 N432 2_675 . . 2_675 177(8) ?
N432 C421 N421 C432 2_675 . . 2_675 166(16) ?
C43 C421 N421 C432 2_675 . . 2_675 -17(10) ?
C4 C42 C422 C411 . . . 2_675 6(12) ?
C43 C42 C422 C411 2_675 . . 2_675 95(11) ?
C41 C42 C422 C411 2_675 . . 2_675 -17(11) ?
C421 C42 C422 C411 . . . 2_675 -175(11) ?
C432 C42 C422 C411 2_675 . . 2_675 -174(11) ?
C4 C42 C422 N411 . . . 2_675 -167(5) ?
C43 C42 C422 N411 2_675 . . 2_675 -78(7) ?
C41 C42 C422 N411 2_675 . . 2_675 170(6) ?
C421 C42 C422 N411 . . . 2_675 12(6) ?
C411 C42 C422 N411 2_675 . . 2_675 -173(16) ?
C432 C42 C422 N411 2_675 . . 2_675 13(7) ?
C4 C42 C422 N422 . . . . -102(9) ?
C43 C42 C422 N422 2_675 . . . -14(12) ?
C41 C42 C422 N422 2_675 . . . -125(9) ?
C421 C42 C422 N422 . . . . 77(9) ?
C411 C42 C422 N422 2_675 . . . -109(17) ?
C432 C42 C422 N422 2_675 . . . 78(9) ?
C4 C42 C422 C41 . . . 2_675 23.0(13) ?
C43 C42 C422 C41 2_675 . . 2_675 112(3) ?
C421 C42 C422 C41 . . . 2_675 -158.1(17) ?
C411 C42 C422 C41 2_675 . . 2_675 17(11) ?
C432 C42 C422 C41 2_675 . . 2_675 -157(2) ?
C411 C422 N422 N411 2_675 . . 2_675 155(12) ?
C42 C422 N422 N411 . . . 2_675 -93(10) ?
C41 C422 N422 N411 2_675 . . 2_675 152(5) ?
N411 C422 N422 C411 2_675 . . 2_675 -155(12) ?
C42 C422 N422 C411 . . . 2_675 112(16) ?
C41 C422 N422 C411 2_675 . . 2_675 -3(8) ?
C41 C43 C431 C412 2_675 . . 2_675 30(12) ?
C4 C43 C431 C412 . . . 2_675 58(13) ?
C432 C43 C431 C412 . . . 2_675 -123(12) ?
C42 C43 C431 C412 2_675 . . 2_675 142(11) ?
C421 C43 C431 C412 2_675 . . 2_675 -135(12) ?
C41 C43 C431 N412 2_675 . . 2_675 166(7) ?
C4 C43 C431 N412 . . . 2_675 -166(6) ?
C432 C43 C431 N412 . . . 2_675 13(7) ?
C42 C43 C431 N412 2_675 . . 2_675 -81(7) ?
C412 C43 C431 N412 2_675 . . 2_675 136(16) ?
C421 C43 C431 N412 2_675 . . 2_675 1(7) ?
C4 C43 C431 C41 . . . 2_675 28.6(13) ?
C432 C43 C431 C41 . . . 2_675 -153(2) ?
C42 C43 C431 C41 2_675 . . 2_675 113(3) ?
C412 C43 C431 C41 2_675 . . 2_675 -30(12) ?
C421 C43 C431 C41 2_675 . . 2_675 -164.6(18) ?
C412 C431 N431 N412 2_675 . . 2_675 149(13) ?
C41 C431 N431 N412 2_675 . . 2_675 172(7) ?
N412 C431 N431 C412 2_675 . . 2_675 -149(13) ?
C41 C431 N431 C412 2_675 . . 2_675 23(9) ?
C41 C43 C432 C421 2_675 . . 2_675 141(12) ?
C431 C43 C432 C421 . . . 2_675 -123(14) ?
C4 C43 C432 C421 . . . 2_675 55(15) ?
C42 C43 C432 C421 2_675 . . 2_675 28(14) ?
C412 C43 C432 C421 2_675 . . 2_675 -132(14) ?
C41 C43 C432 N421 2_675 . . 2_675 -77(11) ?
C431 C43 C432 N421 . . . 2_675 19(10) ?
C4 C43 C432 N421 . . . 2_675 -162(8) ?
C42 C43 C432 N421 2_675 . . 2_675 170(10) ?
C412 C43 C432 N421 2_675 . . 2_675 10(10) ?
C421 C43 C432 N421 2_675 . . 2_675 14E1(2) ?
C41 C43 C432 C42 2_675 . . 2_675 113(3) ?
C431 C43 C432 C42 . . . 2_675 -151.0(16) ?
C4 C43 C432 C42 . . . 2_675 27.5(17) ?
C412 C43 C432 C42 2_675 . . 2_675 -159.9(12) ?
C421 C43 C432 C42 2_675 . . 2_675 -28(14) ?
C421 C432 N432 N421 2_675 . . 2_675 166(16) ?
C42 C432 N432 N421 2_675 . . 2_675 -176(7) ?
N421 C432 N432 C421 2_675 . . 2_675 -166(16) ?
C42 C432 N432 C421 2_675 . . 2_675 18(10) ?
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 0.000 0.000 0.004 144 11 ' '

_cod_database_fobs_code 1559209
