#------------------------------------------------------------------------------
#$Date: 2023-12-12 14:54:19 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566080.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_1566080
loop_
_publ_author_name
'Shaw, Bikash Kumar'
'Bennett, Thomas Douglas'
'Castillo Blas, Celia'
'Thorne, Michael Francis'
'Gómez, María Laura Ríos'
'Forrest, Thomas'
'Keen, David A.'
'Diaz-Lopez, Maria'
'Chater, Philip A.'
'McHugh, Lauren Nicole'
_publ_section_title
;
 Principles of Melting in Hybrid Organic-Inorganic Perovskite and
 Polymorphic ABX3 Structures
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC07080K
_journal_year                    2022
_chemical_formula_moiety         '(C20 H44 N1), (Fe1 C6 N9)'
_chemical_formula_sum            'C26 H44 Fe N10'
_chemical_formula_weight         552.56
_chemical_name_common
;
Tetrapentylammonium cobalt(II) dicyanamide
;
_chemical_name_systematic        '[TPnA][Fe(Dca)3]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-31 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1007(6)
_cell_length_b                   11.6128(5)
_cell_length_c                   20.0929(8)
_cell_measurement_reflns_used    2464
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.1490
_cell_measurement_theta_min      4.0250
_cell_volume                     3056.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9351
_diffrn_measured_fraction_theta_max 0.9921
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   17.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      -51.2500   30.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   12.00   1.0000   16.4900
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00   80.00   1.0000   16.4900
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega   67.00  122.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -       51.2500  153.0000 -142.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega  121.00  147.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000  104.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  108.00  134.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000   43.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  146.00  172.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000   43.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  119.00  145.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000   43.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   64.00  101.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000   43.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00   73.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -43.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00   89.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
 12 omega   42.00   67.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   77.00  106.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -153.0000  176.0000 29

#__ type_ start__ end____ width___ exp.time_
 14 omega   24.00   50.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -153.0000  176.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   20.00   70.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000 -104.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 16 omega   25.00   59.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 17 omega   33.00   88.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -54.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 18 omega   25.00   66.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 19 omega   22.00   68.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -32.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
 20 omega   43.00   71.00   1.0000   16.4900
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 21 omega -132.00  -25.00   1.0000   65.9600
omega____ theta____ kappa____ phi______ frames
    -      -51.2500  -77.0000  150.0000 107

;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1112732000
_diffrn_orient_matrix_UB_12      -0.0425234000
_diffrn_orient_matrix_UB_13      -0.0035041000
_diffrn_orient_matrix_UB_21      0.0354363000
_diffrn_orient_matrix_UB_22      0.1086637000
_diffrn_orient_matrix_UB_23      0.0374462000
_diffrn_orient_matrix_UB_31      -0.0139700000
_diffrn_orient_matrix_UB_32      -0.0630051000
_diffrn_orient_matrix_UB_33      0.0668334000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6312
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         64.3769
_diffrn_reflns_theta_min         2.1989
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       tetrahedral
_exptl_crystal_F_000             1184.7
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0413
_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)+(0.0609P)²+0.7873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2066
_reflns_number_total             2546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc07080k2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3056.9(2)
_cod_original_formula_sum        'C26 H44 Fe1 N10'
_cod_database_code               1566080
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 93.51
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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 0.250000 0.500000 0.09708(2) 0.04651(18) Uani 1 2 d S T P . .
N3 N 0.19228(17) 0.3847(2) 0.17230(11) 0.0682(6) Uani 1 1 d . . . . .
N2 N 0.17196(17) 0.39992(19) 0.02209(11) 0.0677(6) Uani 1 1 d . . . . .
C1 C -0.0333(2) 0.3647(2) -0.07559(13) 0.0614(6) Uani 1 1 d . . . . .
N1' N 0.0622(15) 0.335(4) -0.0696(14) 0.089(6) Uani 0.55(7) 1 d . . P . .
N1 N 0.0441(19) 0.3084(10) -0.0465(19) 0.069(6) Uani 0.45(7) 1 d . . P . .
N4 N -0.11133(17) 0.39416(19) -0.09345(10) 0.0629(6) Uani 1 1 d . . . . .
C2 C 0.1138(2) 0.3687(2) -0.01546(14) 0.0647(7) Uani 1 1 d . . . . .
C3 C 0.16404(18) 0.3192(2) 0.20972(12) 0.0580(6) Uani 1 1 d . . . . .
N5 N 0.1193(3) 0.250000 0.250000 0.1132(16) Uani 1 2 d S T P . .
N6 N 0.250000 0.000000 0.06720(17) 0.0644(8) Uani 0.414(9) 2 d S T P A 1
C4 C 0.3993(4) 0.3510(4) -0.1548(2) 0.1341(17) Uani 0.414(9) 1 d . . P A 1
H4A H 0.454439 0.359214 -0.185905 0.201 Uiso 0.414(9) 1 calc R U P A 1
H4B H 0.335785 0.347361 -0.178467 0.201 Uiso 0.414(9) 1 calc R U P A 1
H4C H 0.398621 0.415775 -0.125125 0.201 Uiso 0.414(9) 1 calc R U P A 1
C5 C 0.4138(3) 0.2414(4) -0.1151(2) 0.1125(13) Uani 0.414(9) 1 d . . P A 1
H5A H 0.415983 0.176412 -0.145387 0.135 Uiso 0.414(9) 1 calc R U P A 1
H5B H 0.478815 0.244820 -0.092049 0.135 Uiso 0.414(9) 1 calc R U P A 1
C6 C 0.3326(3) 0.2226(3) -0.06635(16) 0.0855(9) Uani 0.414(9) 1 d . . P A 1
H6A H 0.268087 0.217858 -0.089899 0.103 Uiso 0.414(9) 1 calc R U P A 1
H6B H 0.329319 0.289216 -0.037316 0.103 Uiso 0.414(9) 1 calc R U P A 1
C7 C 0.3440(3) 0.1151(3) -0.02328(17) 0.0926(10) Uani 0.414(9) 1 d . . P A 1
H7A H 0.345063 0.047031 -0.051271 0.111 Uiso 0.414(9) 1 calc R U P A 1
H7B H 0.407848 0.118371 0.001122 0.111 Uiso 0.414(9) 1 calc R U P A 1
C8 C 0.2560(2) 0.1082(2) 0.02471(15) 0.0721(8) Uani 0.414(9) 1 d . . P A 1
H8A H 0.193079 0.114589 -0.000479 0.086 Uiso 0.414(9) 1 calc R U P A 1
H8B H 0.259507 0.174196 0.054193 0.086 Uiso 0.414(9) 1 calc R U P A 1
C9 C 0.1549(2) 0.0133(2) 0.11001(15) 0.0714(8) Uani 0.414(9) 1 d . . P A 1
H9A H 0.158565 0.087025 0.132541 0.086 Uiso 0.414(9) 1 calc R U P A 1
H9B H 0.095953 0.015418 0.080838 0.086 Uiso 0.414(9) 1 calc R U P A 1
C10 C 0.1373(3) -0.0792(3) 0.16186(18) 0.0916(10) Uani 0.414(9) 1 d D . P A 1
H10A H 0.178727 -0.067237 0.201279 0.110 Uiso 0.414(9) 1 calc R U P A 1
H10B H 0.149545 -0.155809 0.144285 0.110 Uiso 0.414(9) 1 calc R U P A 1
C11 C 0.0187(8) -0.0566(10) 0.1759(6) 0.083(3) Uani 0.414(9) 1 d D . P A 1
H11A H 0.008298 0.022504 0.189837 0.099 Uiso 0.414(9) 1 calc R U P A 1
H11B H -0.020643 -0.069912 0.135770 0.099 Uiso 0.414(9) 1 calc R U P A 1
C12 C -0.0149(7) -0.1365(8) 0.2292(5) 0.100(4) Uani 0.414(9) 1 d D . P A 1
H12A H 0.027497 -0.124798 0.268200 0.120 Uiso 0.414(9) 1 calc R U P A 1
H12B H -0.004873 -0.215138 0.214253 0.120 Uiso 0.414(9) 1 calc R U P A 1
C13 C -0.1272(11) -0.1205(13) 0.2489(9) 0.116(5) Uani 0.414(9) 1 d D . P A 1
H13A H -0.144551 -0.174232 0.283369 0.175 Uiso 0.414(9) 1 calc R U P A 1
H13B H -0.137495 -0.043373 0.264764 0.175 Uiso 0.414(9) 1 calc R U P A 1
H13C H -0.169879 -0.133753 0.210793 0.175 Uiso 0.414(9) 1 calc R U P A 1
N6' N 0.250000 0.000000 0.06720(17) 0.0644(8) Uani 0.586(9) 2 d S T P A 2
C4' C 0.3993(4) 0.3510(4) -0.1548(2) 0.1341(17) Uani 0.586(9) 1 d . . P A 2
H4D H 0.454439 0.359214 -0.185905 0.201 Uiso 0.586(9) 1 calc R U P A 2
H4E H 0.335785 0.347361 -0.178467 0.201 Uiso 0.586(9) 1 calc R U P A 2
H4F H 0.398621 0.415775 -0.125125 0.201 Uiso 0.586(9) 1 calc R U P A 2
C5' C 0.4138(3) 0.2414(4) -0.1151(2) 0.1125(13) Uani 0.586(9) 1 d . . P A 2
H5C H 0.415983 0.176412 -0.145387 0.135 Uiso 0.586(9) 1 calc R U P A 2
H5D H 0.478815 0.244820 -0.092049 0.135 Uiso 0.586(9) 1 calc R U P A 2
C6' C 0.3326(3) 0.2226(3) -0.06635(16) 0.0855(9) Uani 0.586(9) 1 d . . P A 2
H6C H 0.268087 0.217858 -0.089899 0.103 Uiso 0.586(9) 1 calc R U P A 2
H6D H 0.329319 0.289216 -0.037316 0.103 Uiso 0.586(9) 1 calc R U P A 2
C7' C 0.3440(3) 0.1151(3) -0.02328(17) 0.0926(10) Uani 0.586(9) 1 d . . P A 2
H7C H 0.345063 0.047031 -0.051271 0.111 Uiso 0.586(9) 1 calc R U P A 2
H7D H 0.407848 0.118371 0.001122 0.111 Uiso 0.586(9) 1 calc R U P A 2
C8' C 0.2560(2) 0.1082(2) 0.02471(15) 0.0721(8) Uani 0.586(9) 1 d . . P A 2
H8C H 0.193079 0.114589 -0.000479 0.086 Uiso 0.586(9) 1 calc R U P A 2
H8D H 0.259507 0.174196 0.054193 0.086 Uiso 0.586(9) 1 calc R U P A 2
C9' C 0.1549(2) 0.0133(2) 0.11001(15) 0.0714(8) Uani 0.586(9) 1 d . . P A 2
H9C H 0.158565 0.087025 0.132541 0.086 Uiso 0.586(9) 1 calc R U P A 2
H9D H 0.095953 0.015418 0.080838 0.086 Uiso 0.586(9) 1 calc R U P A 2
C10' C 0.1373(3) -0.0792(3) 0.16186(18) 0.0916(10) Uani 0.586(9) 1 d D . P A 2
H10C H 0.198488 -0.085985 0.188791 0.110 Uiso 0.586(9) 1 calc R U P A 2
H10D H 0.127655 -0.152141 0.139152 0.110 Uiso 0.586(9) 1 calc R U P A 2
C11' C 0.0467(5) -0.0596(6) 0.2081(3) 0.075(2) Uani 0.586(9) 1 d D . P A 2
H11C H 0.056417 -0.101818 0.249262 0.090 Uiso 0.586(9) 1 calc R U P A 2
H11D H 0.040830 0.021642 0.218730 0.090 Uiso 0.586(9) 1 calc R U P A 2
C12' C -0.0477(5) -0.0998(6) 0.1742(3) 0.087(2) Uani 0.586(9) 1 d D . P A 2
H12C H -0.042793 -0.182020 0.166209 0.104 Uiso 0.586(9) 1 calc R U P A 2
H12D H -0.053745 -0.061704 0.131436 0.104 Uiso 0.586(9) 1 calc R U P A 2
C13' C -0.1416(8) -0.0755(11) 0.2149(6) 0.129(4) Uani 0.586(9) 1 d D . P A 2
H13D H -0.200764 -0.102631 0.191466 0.194 Uiso 0.586(9) 1 calc R U P A 2
H13E H -0.136447 -0.114340 0.256910 0.194 Uiso 0.586(9) 1 calc R U P A 2
H13F H -0.147390 0.005894 0.222160 0.194 Uiso 0.586(9) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
N3 Fe1 N3 90.99(13) . 2_565 ?
N3 Fe1 N2 171.51(8) . 2_565 ?
N3 Fe1 N2 89.36(9) 2_565 2_565 ?
N3 Fe1 N2 89.36(9) . . ?
N3 Fe1 N2 171.51(8) 2_565 . ?
N2 Fe1 N2 91.54(13) 2_565 . ?
N3 Fe1 N4 88.04(8) . 6_655 ?
N3 Fe1 N4 94.63(8) 2_565 6_655 ?
N2 Fe1 N4 83.47(8) 2_565 6_655 ?
N2 Fe1 N4 93.86(8) . 6_655 ?
N3 Fe1 N4 94.63(8) . 5_565 ?
N3 Fe1 N4 88.04(8) 2_565 5_565 ?
N2 Fe1 N4 93.86(8) 2_565 5_565 ?
N2 Fe1 N4 83.47(8) . 5_565 ?
N4 Fe1 N4 176.19(11) 6_655 5_565 ?
C3 N3 Fe1 176.2(2) . . ?
C2 N2 Fe1 162.9(2) . . ?
N4 C1 N1' 166.5(16) . . ?
N4 C1 N1 164.7(13) . . ?
N1' C1 N1 26.5(8) . . ?
N1 N1' C1 80(3) . . ?
N1 N1' C2 74(3) . . ?
C1 N1' C2 118.9(9) . . ?
N1' N1 C2 79(3) . . ?
N1' N1 C1 73(3) . . ?
C2 N1 C1 118.3(9) . . ?
C1 N4 Fe1 157.5(2) . 5_565 ?
N2 C2 N1 163.4(13) . . ?
N2 C2 N1' 167.1(14) . . ?
N1 C2 N1' 26.5(8) . . ?
N3 C3 N5 171.9(3) . . ?
C3 N5 C3 125.6(4) 4 . ?
C8 N6 C8 111.7(3) . 2 ?
C8 N6 C9 111.03(16) . 2 ?
C8 N6 C9 106.01(14) 2 2 ?
C8 N6 C9 106.02(14) . . ?
C8 N6 C9 111.03(16) 2 . ?
C9 N6 C9 111.1(3) 2 . ?
C6 C5 C4 112.8(3) . . ?
C5 C6 C7 115.5(3) . . ?
C8 C7 C6 109.4(3) . . ?
C7 C8 N6 116.3(2) . . ?
C10 C9 N6 116.2(2) . . ?
C9 C10 C11 98.8(5) . . ?
C12 C11 C10 108.2(7) . . ?
C11 C12 C13 113.2(9) . . ?
C8' N6' C9' 106.02(14) . . ?
C6' C5' C4' 112.8(3) . . ?
C5' C6' C7' 115.5(3) . . ?
C8' C7' C6' 109.4(3) . . ?
C7' C8' N6' 116.3(2) . . ?
C10' C9' N6' 116.2(2) . . ?
C9' C10' C11' 115.6(4) . . ?
C12' C11' C10' 108.8(5) . . ?
C11' C12' C13' 111.9(6) . . ?
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 N3 2.156(2) . ?
Fe1 N3 2.156(2) 2_565 ?
Fe1 N2 2.160(2) 2_565 ?
Fe1 N2 2.160(2) . ?
Fe1 N4 2.195(2) 6_655 ?
Fe1 N4 2.195(2) 5_565 ?
N3 C3 1.132(3) . ?
N2 C2 1.132(3) . ?
C1 N4 1.136(3) . ?
C1 N1' 1.302(14) . ?
C1 N1 1.341(16) . ?
N1' N1 0.608(19) . ?
N1' C2 1.339(13) . ?
N1 C2 1.309(16) . ?
C3 N5 1.282(3) . ?
N6 C8 1.521(3) . ?
N6 C8 1.521(3) 2 ?
N6 C9 1.522(4) 2 ?
N6 C9 1.522(4) . ?
C4 C5 1.514(5) . ?
C5 C6 1.462(5) . ?
C6 C7 1.527(4) . ?
C7 C8 1.505(4) . ?
C9 C10 1.514(4) . ?
C10 C11 1.601(11) . ?
C11 C12 1.484(15) . ?
C12 C13 1.535(15) . ?
N6' C8' 1.521(3) . ?
N6' C9' 1.522(4) . ?
C4' C5' 1.514(5) . ?
C5' C6' 1.462(5) . ?
C6' C7' 1.527(4) . ?
C7' C8' 1.505(4) . ?
C9' C10' 1.514(4) . ?
C10' C11' 1.525(7) . ?
C11' C12' 1.487(10) . ?
C12' C13' 1.502(11) . ?
