#------------------------------------------------------------------------------
#$Date: 2026-04-30 00:54:52 +0200 (Thu, 30 Apr 2026) $
#$Revision: 305662 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720957.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_7720957
loop_
_publ_author_name
'Saha, Shriya'
'Gil-Gavilán, Dolores Gema'
'Gutmann, Matthias J.'
'Manna, Debasish'
'Roy, Souvik'
'Mitra, Raja'
_publ_section_title
;
 CO2 Photoreduction by 4-Ferrocenyl Appended Bipyridine Coordinated Re(I)
 Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00728G
_journal_year                    2026
_chemical_formula_moiety         'C22 H20 Fe N2'
_chemical_formula_sum            'C22 H20 Fe N2'
_chemical_formula_weight         368.3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2026-04-13
_audit_creation_method
;
Olex2 1.5
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_audit_update_record
;
2026-04-13 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.639(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0623(5)
_cell_length_b                   7.53961(18)
_cell_length_c                   11.3467(3)
_cell_measurement_reflns_used    14581
_cell_measurement_temperature    294.4(4)
_cell_measurement_theta_max      24.7600
_cell_measurement_theta_min      1.5290
_cell_volume                     1758.21(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.4(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.94
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -31.00   0.50   30.00    --  -24.60 106.00  55.00   70
  2  ω     -2.00  82.00   0.50   30.00    --   29.45-106.00 -43.00  168
  3  ω    -23.00  28.00   0.50   30.00    --  -24.60 -99.00 120.00  102
  4  ω   -119.00 -79.00   0.50   30.00    --  -24.60 178.00   0.00   80
  5  ω    -18.00  28.00   0.50   30.00    --  -24.60 -99.00 -60.00   92
  6  ω   -111.00  -1.00   0.50   30.00    --  -24.60 -19.00 150.00  220
  7  ω    -23.00  28.00   0.50   30.00    --  -24.60 -99.00   0.00  102
  8  ω    -49.00   5.00   0.50   30.00    --  -24.60 -57.00 120.00  108
  9  ω   -119.00 -67.00   0.50   30.00    --  -24.60-178.00 -60.00  104
 10  ω    -91.00 -52.00   0.50   30.00    --  -24.60 -57.00 120.00   78
 11  ω    -60.00   5.00   0.50   30.00    --   29.45 -19.00  30.00  130
 12  ω    -46.00  21.00   0.50   30.00    --   29.45 -37.00-180.00  134
 13  ω     45.00 103.00   0.50   30.00    --   29.45  57.00  90.00  116
 14  ω     44.00 112.00   0.50   30.00    --   29.45 178.00   0.00  136
 15  ω    -50.00  21.00   0.50   30.00    --   29.45 -37.00 150.00  142
 16  ω    -56.00   3.00   0.50   30.00    --   29.45 -19.00  90.00  118
 17  ω     66.00 102.00   0.50   30.00    --   29.45  57.00 -30.00   72
 18  ω      4.00  43.00   0.50   30.00    --   29.45  57.00 -30.00   78
 19  ω     -2.00  96.00   0.50   30.00    --   29.45  57.00 120.00  196
 20  ω    -55.00   2.00   0.50   30.00    --   29.45 -19.00 -30.00  114
 21  ω     -4.00  29.00   0.50   30.00    --   29.45  57.00  90.00   66
 22  ω     -6.00  95.00   0.50   30.00    --   29.45  57.00 -60.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0047850000
_diffrn_orient_matrix_UB_12      0.0340716000
_diffrn_orient_matrix_UB_13      -0.0225266000
_diffrn_orient_matrix_UB_21      0.0398424000
_diffrn_orient_matrix_UB_22      0.0037857000
_diffrn_orient_matrix_UB_23      0.0121867000
_diffrn_orient_matrix_UB_31      -0.0013714000
_diffrn_orient_matrix_UB_32      -0.0089413000
_diffrn_orient_matrix_UB_33      -0.0806768000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56982
_diffrn_reflns_theta_full        32.17
_diffrn_reflns_theta_max         32.81
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.3912
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.2522
_refine_ls_goodness_of_fit_ref   1.1051
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    80
_refine_ls_number_parameters     226
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.0415
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.06373P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                3647
_reflns_number_total             6156
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            d6dt00728g2.cif
_cod_data_source_block           I_CCDC1
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C22 H20 Fe1 N2'
_cod_database_code               7720957
_chemical_oxdiff_formula         'Fe C32 N3 H26 Br3 O3'
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1C9(0.0569) H1C1(0.0627) H1(0.0818) H2(0.0797) H3(0.0733)
 H1C2(0.0838) H2C2(0.0838) H3C2(0.0838) H4(0.0905) H5(0.0905) H6(0.0905)
 H1C5(0.0933) H7(0.1003) H8(0.0921) H1C6(0.0855) H9(0.0895) H1C3(0.0711)
 H10(0.0848) H1C4(0.0852) H11(0.0723)
 Fixed X: H1C9(0.754829) H1C1(0.718598) H1(0.499786) H2(0.568912) H3(0.539216)
 H1C2(0.609852) H2C2(0.560401) H3C2(0.563235) H4(0.674036) H5(0.731417)
 H6(0.711211) H1C5(0.775007) H7(0.866914) H8(0.973391) H1C6(0.947804)
 H9(0.825501) H1C3(0.867182) H10(0.97339) H1C4(0.946654) H11(0.823269)
 Fixed Y: H1C9(0.528385) H1C1(0.656827) H1(0.31833) H2(0.331199) H3(0.409498)
 H1C2(0.624811) H2C2(0.512579) H3C2(0.719054) H4(0.389703) H5(0.346887)
 H6(0.544314) H1C5(0.296232) H7(0.14342) H8(0.257098) H1C6(0.474597)
 H9(0.506021) H1C3(0.461292) H10(0.579304) H1C4(0.803154) H11(0.822063)
 Fixed Z: H1C9(0.822001) H1C1(0.466195) H1(0.90893) H2(1.10075) H3(0.739872)
 H1C2(0.349969) H2C2(0.404076) H3C2(0.420687) H4(1.223238) H5(1.160074)
 H6(1.175091) H1C5(0.453891) H7(0.599423) H8(0.560556) H1C6(0.390718)
 H9(0.324115) H1C3(0.798594) H10(0.758069) H1C4(0.588815) H11(0.519418)
;
_jana_m40_file
;
   45    0    0    1    0
 0.632028 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Fe1       3  2     1.000000 0.877505 0.496016 0.564212
 0.042393 0.047356 0.046301-0.005297 0.012124-0.004038      0111111111
N1        4  2     1.000000 0.672310 0.462457 0.945102
 0.054247 0.050547 0.052441 0.004890 0.016383-0.000800      0111111111
C1        1  2     1.000000 0.749076 0.597569 0.645586
 0.046916 0.043733 0.050221 0.002592 0.013245-0.004097      0111111111
C2        1  2     1.000000 0.819195 0.629075 0.655752
 0.048562 0.052779 0.050358-0.002668 0.014846-0.007486      0111111111
N2        4  2     1.000000 0.616266 0.544120 0.628666
 0.047817 0.055517 0.055974 0.003516 0.009615-0.003804      0111111111
C3        1  2     1.000000 0.871325 0.546998 0.738158
 0.051748 0.080435 0.045318-0.001418 0.010153-0.008825      0111111111
C4        1  2     1.000000 0.915617 0.737013 0.621667
 0.065118 0.063783 0.090262-0.025765 0.030372-0.025808      0111111111
C5        1  2     1.000000 0.820660 0.314056 0.459009
 0.056390 0.081202 0.099339-0.022214 0.024878-0.043256      0111111111
C6        1  2     1.000000 0.916318 0.412260 0.424727
 0.067269 0.085882 0.068330-0.015963 0.031528-0.022943      0111111111
C7        1  2     1.000000 0.648603 0.416056 1.041401
 0.070702 0.047478 0.059037 0.005992 0.023400 0.002151      0111111111
C8        1  2     1.000000 0.658849 0.519750 0.732046
 0.045804 0.047781 0.050094 0.004817 0.014538-0.004882      0111111111
C9        1  2     1.000000 0.725621 0.545922 0.745148
 0.046077 0.051315 0.045101 0.003098 0.010317-0.005112      0111111111
C10       1  2     1.000000 0.930491 0.613251 0.715910
 0.050660 0.094879 0.064678-0.011749 0.008653-0.027186      0111111111
C11       1  2     1.000000 0.704204 0.621123 0.537262
 0.055415 0.052643 0.049352 0.003033 0.013027 0.002987      0111111111
C12       1  2     1.000000 0.848466 0.429801 0.386950
 0.079564 0.085312 0.054966-0.001602 0.005955-0.018776      0111111111
C13       1  2     1.000000 0.631774 0.460877 0.836532
 0.047729 0.049816 0.054090 0.005551 0.016782-0.004991      0111111111
C14       1  2     1.000000 0.638571 0.593016 0.531840
 0.054496 0.048744 0.054002 0.005471 0.005652 0.000438      0111111111
C15       1  2     1.000000 0.543941 0.357780 0.918219
 0.053801 0.069365 0.089050-0.000177 0.032412-0.001332      0111111111
C16       1  2     1.000000 0.846845 0.748026 0.582980
 0.066870 0.043906 0.074724-0.006386 0.025573-0.005048      0111111111
C17       1  2     1.000000 0.930664 0.291906 0.518019
 0.068648 0.074962 0.086903 0.014825 0.017695-0.015833      0111111111
C18       1  2     1.000000 0.584653 0.363453 1.030423
 0.072923 0.061976 0.073945 0.004251 0.036898 0.007824      0111111111
C19       1  2     1.000000 0.567082 0.409261 0.819091
 0.049033 0.068175 0.068608 0.002033 0.018668-0.006873      0111111111
C20       1  2     1.000000 0.588503 0.614281 0.416224
 0.063702 0.076680 0.062380 0.001428-0.000815 0.008468      0111111111
C21       1  2     1.000000 0.695493 0.425040 1.160564
 0.098014 0.072771 0.057003-0.002967 0.020051 0.010824      0111111111
C22       1  2     1.000000 0.871664 0.229497 0.539605
 0.120124 0.046346 0.094412-0.010073 0.045483-0.011105      0111111111
H1C9      2  1     1.000000 0.754829 0.528385 0.822001
 0.056934 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C11     2  1     1.000000 0.718598 0.656827 0.466195
 0.062676 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C15     2  1     1.000000 0.499786 0.318330 0.908930
 0.081801 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C18     2  1     1.000000 0.568912 0.331199 1.100750
 0.079708 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C19     2  1     1.000000 0.539216 0.409498 0.739872
 0.073261 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C20     2  1     1.000000 0.609852 0.624811 0.349969
 0.083790 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2C20     2  1     1.000000 0.560401 0.512579 0.404076
 0.083790 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3C20     2  1     1.000000 0.563235 0.719054 0.420687
 0.083790 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C21     2  1     1.000000 0.674036 0.389703 1.223238
 0.090547 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2C21     2  1     1.000000 0.731417 0.346887 1.160074
 0.090547 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3C21     2  1     1.000000 0.711211 0.544314 1.175091
 0.090547 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C5      2  1     1.000000 0.775007 0.296232 0.453891
 0.093331 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C22     2  1     1.000000 0.866914 0.143420 0.599423
 0.100306 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C17     2  1     1.000000 0.973391 0.257098 0.560556
 0.092081 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C6      2  1     1.000000 0.947804 0.474597 0.390718
 0.085524 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C12     2  1     1.000000 0.825501 0.506021 0.324115
 0.089548 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C3      2  1     1.000000 0.867182 0.461292 0.798594
 0.071086 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C10     2  1     1.000000 0.973390 0.579304 0.758069
 0.084816 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C4      2  1     1.000000 0.946654 0.803154 0.588815
 0.085207 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1C16     2  1     1.000000 0.823269 0.822063 0.519418
 0.072347 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
--------------------------   s.u. block   --------------------------------------
 0.001093 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Fe1                0.000000 0.000010 0.000023 0.000018
 0.000123 0.000138 0.000134 0.000073 0.000087 0.000074
N1                 0.000000 0.000065 0.000162 0.000119
 0.000708 0.000643 0.000708 0.000528 0.000567 0.000520
C1                 0.000000 0.000065 0.000170 0.000125
 0.000680 0.000698 0.000733 0.000554 0.000563 0.000553
C2                 0.000000 0.000068 0.000188 0.000130
 0.000709 0.000758 0.000752 0.000602 0.000585 0.000595
N2                 0.000000 0.000062 0.000178 0.000123
 0.000658 0.000658 0.000764 0.000533 0.000567 0.000566
C3                 0.000000 0.000082 0.000252 0.000146
 0.000823 0.000990 0.000806 0.000781 0.000646 0.000744
C4                 0.000000 0.000087 0.000237 0.000191
 0.001009 0.000998 0.001330 0.000835 0.000934 0.000950
C5                 0.000000 0.000090 0.000256 0.000189
 0.000938 0.001246 0.001441 0.000930 0.000969 0.001133
C6                 0.000000 0.000088 0.000281 0.000166
 0.001065 0.001287 0.001111 0.000973 0.000886 0.001002
C7                 0.000000 0.000081 0.000206 0.000143
 0.000985 0.000819 0.000907 0.000707 0.000749 0.000662
C8                 0.000000 0.000074 0.000168 0.000143
 0.000710 0.000740 0.000762 0.000532 0.000597 0.000545
C9                 0.000000 0.000069 0.000189 0.000130
 0.000707 0.000704 0.000735 0.000573 0.000570 0.000570
C10                0.000000 0.000081 0.000274 0.000163
 0.000847 0.001374 0.001046 0.000885 0.000745 0.000963
C11                0.000000 0.000070 0.000190 0.000137
 0.000788 0.000784 0.000768 0.000632 0.000619 0.000601
C12                0.000000 0.000100 0.000293 0.000168
 0.001254 0.001206 0.000991 0.001094 0.000855 0.000948
C13                0.000000 0.000075 0.000198 0.000143
 0.000747 0.000733 0.000825 0.000584 0.000633 0.000596
C14                0.000000 0.000072 0.000192 0.000136
 0.000799 0.000794 0.000825 0.000623 0.000634 0.000621
C15                0.000000 0.000083 0.000237 0.000176
 0.000865 0.001039 0.001287 0.000774 0.000875 0.000899
C16                0.000000 0.000082 0.000206 0.000166
 0.000990 0.000755 0.001074 0.000675 0.000827 0.000699
C17                0.000000 0.000097 0.000263 0.000197
 0.001140 0.001189 0.001350 0.000945 0.000970 0.001018
C18                0.000000 0.000086 0.000215 0.000176
 0.001065 0.000952 0.001139 0.000821 0.000906 0.000815
C19                0.000000 0.000075 0.000224 0.000161
 0.000781 0.001009 0.001028 0.000722 0.000713 0.000792
C20                0.000000 0.000082 0.000259 0.000152
 0.000968 0.001154 0.000993 0.000857 0.000763 0.000837
C21                0.000000 0.000104 0.000274 0.000159
 0.001408 0.001171 0.000992 0.001059 0.000935 0.000895
C22                0.000000 0.000120 0.000254 0.000211
 0.001879 0.000936 0.001451 0.001004 0.001366 0.000921
H1C9               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C11              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C15              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C18              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C19              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C20              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2C20              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3C20              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C21              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2C21              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3C21              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C5               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C22              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C17              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C6               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C12              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C10              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C4               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C16              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.409147-0.002991 0.139551      000  0  0  0
     0.12     0.09
Max2      1  1     1.000000 0.829031 0.828913 0.111997      000  0  0  0
     0.10     0.08
Max3      1  1     1.000000 0.309796 0.032361 0.763753      000  0  0  0
     0.13     0.08
Max4      1  1     1.000000 0.530973 0.609157 0.419206      000  0  0  0
     0.11     0.08
Max5      1  1     1.000000 0.112988 0.270875 0.418332      000  0  0  0
     0.10     0.08
Max6      1  1     1.000000 0.343228 0.953068 0.514961      000  0  0  0
     0.09     0.07
Max7      1  1     1.000000 0.318237 0.468425 0.790388      000  0  0  0
     0.09     0.07
Max8      1  1     1.000000 0.329865 0.411787 0.475113      000  0  0  0
     0.10     0.07
Max9      1  1     1.000000 0.141217 0.741971 0.477826      000  0  0  0
     0.08     0.07
Max10     1  1     1.000000 0.405996 0.236594 0.130079      000  0  0  0
     0.11     0.07
Max11     1  1     1.000000 0.644661 0.502666 0.785903      000  0  0  0
     0.13     0.07
Max12     1  1     1.000000 0.781035 0.879545 0.151020      000  0  0  0
     0.11     0.07
Max13     1  1     1.000000 0.706590 0.020165 0.468367      000  0  0  0
     0.08     0.06
Max14     1  1     1.000000 0.340727 0.967591 0.581251      000  0  0  0
     0.08     0.06
Max15     1  1     1.000000 0.593991 0.068147 0.327726      000  0  0  0
     0.10     0.06
Max16     1  1     1.000000 0.746701 0.481580 0.154241      000  0  0  0
     0.09     0.06
Max17     1  1     1.000000 0.597084 0.975181 0.113658      000  0  0  0
     0.08     0.06
Max18     1  1     1.000000 0.829233 0.379018 0.433471      000  0  0  0
     0.09     0.06
Max19     1  1     1.000000 0.733956 0.597638 0.706484      000  0  0  0
     0.07     0.05
Max20     1  1     1.000000 0.730247 0.615083 0.589641      000  0  0  0
     0.07     0.05
Max21     1  1     1.000000 0.076888 0.058171 0.151865      000  0  0  0
     0.07     0.05
Max22     1  1     1.000000 0.902050 0.617639 0.740562      000  0  0  0
     0.07     0.05
Max23     1  1     1.000000 0.868015 0.889637 0.005203      000  0  0  0
     0.08     0.05
Max24     1  1     1.000000 0.389485 0.575846 0.965186      000  0  0  0
     0.06     0.04
Max25     1  1     1.000000 0.720177 0.583545 0.450560      000  0  0  0
     0.06     0.04
Max26     1  1     1.000000 0.914757 0.422085 0.604824      000  0  0  0
     0.05     0.04
Max27     1  1     1.000000 0.291228 0.201219 0.011359      000  0  0  0
     0.06     0.04
Max28     1  1     1.000000 0.455132 0.596164 0.141969      000  0  0  0
     0.07     0.04
Max29     1  1     1.000000 0.293090 0.690138 0.787702      000  0  0  0
     0.06     0.04
Max30     1  1     1.000000 0.885737 0.474312 0.414860      000  0  0  0
     0.07     0.04
Max31     1  1     1.000000 0.421871 0.124075 0.425590      000  0  0  0
     0.04     0.03
Max32     1  1     1.000000 0.193121 0.792287 0.462025      000  0  0  0
     0.03     0.03
Max33     1  1     1.000000 0.868004 0.124081 0.129866      000  0  0  0
     0.04     0.03
Max34     1  1     1.000000 0.072797 0.299800 0.966944      000  0  0  0
     0.05     0.03
Max35     1  1     1.000000 0.921070 0.846285 0.132420      000  0  0  0
     0.05     0.03
Max36     1  1     1.000000 0.236190 0.855061 0.115517      000  0  0  0
     0.06     0.03
Max37     1  1     1.000000 0.058496 0.226505 0.015370      000  0  0  0
     0.04     0.03
Max38     1  1     1.000000 0.021935 0.506237 0.230092      000  0  0  0
     0.05     0.03
Max39     1  1     1.000000 0.921109 0.391362 0.457978      000  0  0  0
     0.06     0.03
Max40     1  1     1.000000 0.500767 0.764424 0.146248      000  0  0  0
     0.05     0.03
Max41     1  1     1.000000 0.175068 0.268356 0.000549      000  0  0  0
     0.06     0.03
Max42     1  1     1.000000 0.478687 0.365414 0.115370      000  0  0  0
     0.04     0.02
Max43     1  1     1.000000 0.758708 0.737953 0.434794      000  0  0  0
     0.03     0.02
Max44     1  1     1.000000 0.762767 0.009417 0.426950      000  0  0  0
     0.02     0.02
Max45     1  1     1.000000 0.489295 0.145186 0.743755      000  0  0  0
     0.04     0.02
Max46     1  1     1.000000 0.900200 0.261575 0.231572      000  0  0  0
     0.03     0.02
Max47     1  1     1.000000 0.977053 0.010865 0.589404      000  0  0  0
     0.04     0.02
Max48     1  1     1.000000 0.928770 0.053772 0.327705      000  0  0  0
     0.03     0.02
Max49     1  1     1.000000 0.749194 0.987031 0.316777      000  0  0  0
     0.05     0.02
Max50     1  1     1.000000 0.080542 0.667225 0.319177      000  0  0  0
     0.04     0.02
Max51     1  1     1.000000 0.313948 0.597461 0.517488      000  0  0  0
     0.03     0.02
Max52     1  1     1.000000 0.611345 0.087336 0.763297      000  0  0  0
     0.03     0.02
Max53     1  1     1.000000 0.514373 0.931305 0.153883      000  0  0  0
     0.02     0.02
Max54     1  1     1.000000 0.219660 0.796321 0.967639      000  0  0  0
     0.04     0.02
Max55     1  1     1.000000 0.108296 0.853691 0.315919      000  0  0  0
     0.03     0.02
Max56     1  1     1.000000 0.545095 0.472975 0.745256      000  0  0  0
     0.05     0.02
Max57     1  1     1.000000 0.013091 0.612889 0.448967      000  0  0  0
     0.04     0.02
Max58     1  1     1.000000 0.211394 0.105458 0.174213      000  0  0  0
     0.03     0.02
Max59     1  1     1.000000 0.075471 0.506181 0.159554      000  0  0  0
     0.03     0.02
Max60     1  1     1.000000 0.259780 0.799014 0.733747      000  0  0  0
     0.03     0.02
Max61     1  1     1.000000 0.805582 0.823643 0.922701      000  0  0  0
     0.04     0.02
Max62     1  1     1.000000 0.286689 0.332306 0.940778      000  0  0  0
     0.03     0.02
Max63     1  1     1.000000 0.779104 0.429605-0.003379      000  0  0  0
     0.03     0.02
Max64     1  1     1.000000 0.678304 0.103573 0.591233      000  0  0  0
     0.05     0.02
Max65     1  1     1.000000 0.072443 0.538556 0.166327      000  0  0  0
     0.03     0.02
Max66     1  1     1.000000 0.207703 0.778894 0.306560      000  0  0  0
     0.05     0.02
Max67     1  1     1.000000 0.924676 0.416288 0.139601      000  0  0  0
     0.03     0.02
Max68     1  1     1.000000 0.484571 0.899161 0.956758      000  0  0  0
     0.04     0.02
Max69     1  1     1.000000 0.548151 0.049522 0.595227      000  0  0  0
     0.05     0.02
Max70     1  1     1.000000 0.117176 0.237460 0.152396      000  0  0  0
     0.04     0.02
Max71     1  1     1.000000 0.483222 0.111846 0.614764      000  0  0  0
     0.04     0.02
Max72     1  1     1.000000 0.295345 0.159625 0.442626      000  0  0  0
     0.03     0.02
Max73     1  1     1.000000 0.541393 0.298044 0.746358      000  0  0  0
     0.04     0.02
Max74     1  1     1.000000 0.644479 0.877036 0.637891      000  0  0  0
     0.04     0.02
Max75     1  1     1.000000 0.174959 0.535091 0.442990      000  0  0  0
     0.04     0.02
Max76     1  1     1.000000 0.441491 0.354640 0.145031      000  0  0  0
     0.03     0.02
Max77     1  1     1.000000 0.947975 0.524127 0.288844      000  0  0  0
     0.04     0.02
Max78     1  1     1.000000 0.975498 0.292770 0.785035      000  0  0  0
     0.03     0.02
Max79     1  1     1.000000 0.669449 0.427401 0.412661      000  0  0  0
     0.02     0.01
Max80     1  1     1.000000 0.716424 0.316301 0.449338      000  0  0  0
     0.02     0.01
Max81     1  1     1.000000 0.567297 0.314001 0.416616      000  0  0  0
     0.03     0.01
Max82     1  1     1.000000 0.666312 0.180469 0.142382      000  0  0  0
     0.03     0.01
Max83     1  1     1.000000 0.604547 0.317942 0.326230      000  0  0  0
     0.02     0.01
Max84     1  1     1.000000 0.631057 0.879328 0.760196      000  0  0  0
     0.02     0.01
Max85     1  1     1.000000 0.856943 0.979368 0.452326      000  0  0  0
     0.03     0.01
Max86     1  1     1.000000 0.383563 0.790269 0.731864      000  0  0  0
     0.02     0.01
Max87     1  1     1.000000 0.576722 0.067697 0.007773      000  0  0  0
     0.03     0.01
Max88     1  1     1.000000 0.199623 0.038385 0.158162      000  0  0  0
     0.02     0.01
Max89     1  1     1.000000 0.487371 0.110292 0.419028      000  0  0  0
     0.02     0.01
Max90     1  1     1.000000 0.223613 0.624839 0.932730      000  0  0  0
     0.03     0.01
Max91     1  1     1.000000 0.445178 0.506086 0.763798      000  0  0  0
     0.03     0.01
Max92     1  1     1.000000 0.729720 0.450164 0.298295      000  0  0  0
     0.03     0.01
Max93     1  1     1.000000 0.933821 0.086322 0.410296      000  0  0  0
     0.03     0.01
Max94     1  1     1.000000 0.128805 0.649228 0.165027      000  0  0  0
     0.04     0.01
Max95     1  1     1.000000 0.762348 0.263700 0.117099      000  0  0  0
     0.03     0.01
Max96     1  1     1.000000 0.006929 0.270821 0.315540      000  0  0  0
     0.02     0.01
Max97     1  1     1.000000 0.981646 0.248051 0.118829      000  0  0  0
     0.02     0.01
Max98     1  1     1.000000 0.812050 0.253950 0.322469      000  0  0  0
     0.02     0.01
Max99     1  1     1.000000 0.815019 0.885930 0.750743      000  0  0  0
     0.02     0.01
Max100    1  1     1.000000 0.495870 0.400680 0.005591      000  0  0  0
     0.02     0.01
Max101    1  1     1.000000 0.589297 0.385040 0.152472      000  0  0  0
     0.03     0.01
Max102    1  1     1.000000 0.437019 0.779248 0.445530      000  0  0  0
     0.03     0.01
Max103    1  1     1.000000 0.062594 0.081379 0.423611      000  0  0  0
     0.03     0.01
Max104    1  1     1.000000 0.965840 0.616312 0.223312      000  0  0  0
     0.03     0.01
Max105    1  1     1.000000 0.365670 0.872717 0.955923      000  0  0  0
     0.03     0.01
Max106    1  1     1.000000 0.252790 0.184197 0.114529      000  0  0  0
     0.03     0.01
Max107    1  1     1.000000 0.416617 0.282080 0.779145      000  0  0  0
     0.02     0.01
Max108    1  1     1.000000 0.948790 0.921785 0.420230      000  0  0  0
     0.02     0.01
Max109    1  1     1.000000 0.342950 0.238373 0.229579      000  0  0  0
     0.02     0.01
Max110    1  1     1.000000 0.149908 0.145126 0.419357      000  0  0  0
     0.03     0.01
Max111    1  1     1.000000 0.825916 0.742070 0.306757      000  0  0  0
     0.03     0.01
Max112    1  1     1.000000 0.005149 0.337697 0.019151      000  0  0  0
     0.03     0.01
Max113    1  1     1.000000 0.118517 0.356677 0.749565      000  0  0  0
     0.02     0.01
Max114    1  1     1.000000 0.397339 0.716943 0.304444      000  0  0  0
     0.03     0.01
Max115    1  1     1.000000 0.305385 0.243187 0.296720      000  0  0  0
     0.02     0.01
Max116    1  1     1.000000 0.762839 0.683095 0.161470      000  0  0  0
     0.02     0.01
Max117    1  1     1.000000 0.834567 0.366591 0.746358      000  0  0  0
     0.03     0.01
Max118    1  1     1.000000 0.623051 0.708007 0.153982      000  0  0  0
     0.03     0.01
Max119    1  1     1.000000 0.180119 0.616103 0.313620      000  0  0  0
     0.02     0.01
Max120    1  1     1.000000 0.740417 0.229960 0.004972      000  0  0  0
     0.03     0.01
Max121    1  1     1.000000 0.666317 0.269983 0.409672      000  0  0  0
     0.03     0.01
Max122    1  1     1.000000 0.871351 0.520546 0.156142      000  0  0  0
     0.02     0.01
Max123    1  1     1.000000 0.139107 0.611666 0.808257      000  0  0  0
     0.02     0.01
Max124    1  1     1.000000 0.031838 0.183949 0.951309      000  0  0  0
     0.02     0.01
Max125    1  1     1.000000 0.863166 0.935495 0.787569      000  0  0  0
     0.03     0.01
Max126    1  1     1.000000 0.510994 0.081141 0.964775      000  0  0  0
     0.02     0.01
Max127    1  1     1.000000 0.923786 0.661203 0.918545      000  0  0  0
     0.02     0.01
Max128    1  1     1.000000 0.816701 0.115133 0.173345      000  0  0  0
     0.02     0.00
Max129    1  1     1.000000 0.895399 0.604925 0.006474      000  0  0  0
     0.02     0.00
Max130    1  1     1.000000 0.592701 0.661540 0.746106      000  0  0  0
     0.02     0.00
Max131    1  1     1.000000 0.844329 0.134380 0.426261      000  0  0  0
     0.02     0.00
Max132    1  1     1.000000 0.645549 0.783228 0.300477      000  0  0  0
     0.02     0.00
Max133    1  1     1.000000 0.876180 0.729512 0.416240      000  0  0  0
     0.02     0.00
#--------------------------------------------------------------------------------
;
_jana_m50_file
;
Version Jana2020
title Fc2a RT
cell 21.0623 7.53961 11.3467 90 102.639 90
esdcell 0.0005 0.00018 0.0003 0 0.002 0
spgroup P21/c 14 22
lattice P
symmetry x y z
symmetry -x y+1/2 -z+1/2
symmetry -x -y -z
symmetry x -y+1/2 z+1/2
unitsnumb 4
atlist C22 H20 Fe N2
formtab -62
atom C atradius 0.77 color 128073041 donor 0 acceptor 0
atom H atradius 0.46 color 255204204 donor 0 acceptor 0
atom Fe atradius 1.26 color 181113000 donor 0 acceptor 0
atom N atradius 0.74 color 176185230 donor 1 acceptor 1
roundmethod 1 autrefkeys 1
end
*******************************************************************************
refine
  shelxw 1 unstab 0.031865
  keep hydro triang C9 2 1 C1 C8 0.96 H1C9
  keep ADP riding C9 1.2 H1C9
  keep hydro triang C11 2 1 C14 C1 0.96 H1C11
  keep ADP riding C11 1.2 H1C11
  keep hydro triang C15 2 1 C18 C19 0.96 H1C15
  keep ADP riding C15 1.2 H1C15
  keep hydro triang C18 2 1 C15 C7 0.96 H1C18
  keep ADP riding C18 1.2 H1C18
  keep hydro triang C19 2 1 C15 C13 0.96 H1C19
  keep ADP riding C19 1.2 H1C19
  keep hydro tetrahed C20 1 3 C14 0.96 H1C20 H2C20 H3C20
  keep ADP riding C20 1.2 H1C20 H2C20 H3C20
  keep hydro tetrahed C21 1 3 C7 0.96 H1C21 H2C21 H3C21
  keep ADP riding C21 1.2 H1C21 H2C21 H3C21
  keep hydro apical C5 2 C22 C12 0.96 H1C5
  keep ADP riding C5 1.2 H1C5
  keep hydro apical C22 2 C17 C5 0.96 H1C22
  keep ADP riding C22 1.2 H1C22
  keep hydro apical C17 2 C6 C22 0.96 H1C17
  keep ADP riding C17 1.2 H1C17
  keep hydro apical C6 2 C17 C12 0.96 H1C6
  keep ADP riding C6 1.2 H1C6
  keep hydro apical C12 2 C6 C5 0.96 H1C12
  keep ADP riding C12 1.2 H1C12
  keep hydro apical C3 2 C10 C2 0.96 H1C3
  keep ADP riding C3 1.2 H1C3
  keep hydro apical C10 2 C4 C3 0.96 H1C10
  keep ADP riding C10 1.2 H1C10
  keep hydro apical C4 2 C10 C16 0.96 H1C4
  keep ADP riding C4 1.2 H1C4
  keep hydro apical C16 2 C4 C2 0.96 H1C16
  keep ADP riding C16 1.2 H1C16
end refine
contour
  drawatom H2C20#s3t1,1,1 0 2
  drawatom H2C20 0 2
  drawatom H3C20#s3t1,1,1 0 2
  drawatom H3C20 0 2
  drawatom C20#s3t1,1,1 0 2
  drawatom C20 0 2
  drawatom N2#s3t1,1,1 0 2
  drawatom H1C15#s4t0,0,-1 0 2
  drawatom N2 0 2
  drawatom H1C15#s2t1,0,1 0 2
  drawatom H1C19#s3t1,1,1 0 2
  drawatom H1C19 0 2
  drawatom C14#s3t1,1,1 0 2
  drawatom H1C18#s4t0,0,-1 0 2
  drawatom H1C18#s2t1,0,1 0 2
  drawatom C14 0 2
  drawatom C15#s4t0,0,-1 0 2
  drawatom C15#s2t1,0,1 0 2
  drawatom C18#s4t0,0,-1 0 2
  drawatom C18#s2t1,0,1 0 2
  drawatom H1C20#s3t1,1,1 0 2
  drawatom H1C20 0 2
  drawatom C19#s3t1,1,1 0 2
  drawatom C19 0 2
  drawatom C8#s3t1,1,1 0 2
  drawatom C8 0 2
  drawatom C19#s4t0,0,-1 0 2
  drawatom C13#s3t1,1,1 0 2
  drawatom C19#s2t1,0,1 0 2
  drawatom C13 0 2
  drawatom C11#s3t1,1,1 0 2
  drawatom C11 0 2
  drawatom C7#s4t0,0,-1 0 2
  drawatom C7#s2t1,0,1 0 2
  drawatom H1C19#s4t0,0,-1 0 2
  drawatom H1C19#s2t1,0,1 0 2
  drawatom C15#s3t1,1,1 0 2
  drawatom C15 0 2
  drawatom H1C11#s3t1,1,1 0 2
  drawatom H1C15#s3t1,1,1 0 2
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  drawatom H1C20#s4t0,-1,0 0 2
  drawatom H1C4#t-1,-1,0 0 2
  drawatom H1C4#s4t-1,0,-1 0 2
  drawatom Fe1#t0,0,1 0 2
  drawatom C1#t0,0,1 0 2
  drawatom C20#s4t0,-1,0 0 2
  drawatom H1C9#s4t0,-1,-1 0 2
  drawatom H1C22#s4t0,-1,-1 0 2
  drawatom H1C20#s2t1,1,0 0 2
  drawatom C12#s3t1,0,0 0 2
  drawatom C6#s2t2,0,1 0 2
  drawatom H1C16#s2t1,-2,1 0 2
  drawatom C16#t0,0,1 0 2
  drawatom C20#s2t1,1,0 0 2
  drawatom H1C22#s2t1,1,1 0 2
  drawatom C17#s3t1,1,0 0 2
  drawatom H1C16#s3t1,2,0 0 2
  drawatom H1C4#s3t2,2,1 0 2
  drawatom H1C9#s2t1,1,1 0 2
  drawatom N2#s4t0,2,0 0 2
  drawatom C5#t0,1,1 0 2
  drawatom H1C22#s4t-1,0,-1 0 2
  drawatom H1C11#s2t1,-2,1 0 2
  drawatom C9#s4t0,-1,-1 0 2
  drawatom C20#s3t1,0,0 0 2
  drawatom H1C16#s4t0,2,-1 0 2
  drawatom H1C4#s2t2,0,1 0 2
  drawatom H1C20#s2t1,-2,1 0 2
  drawatom C17#s4t-1,1,-1 0 2
  drawatom H1C16#t0,-1,1 0 2
  drawatom H1C11#s4t0,2,-1 0 2
  drawatom C22#s4t-1,0,-1 0 2
  drawatom C17#t0,0,1 0 2
  drawatom H1C20#s4t0,2,-1 0 2
  drawatom C9#s2t1,1,1 0 2
  drawatom H1C18#s2t1,-1,0 0 2
  drawatom C12#t0,1,1 0 2
  drawatom C1#s2t1,-2,0 0 2
  drawatom C17#s2t2,-1,1 0 2
  drawatom H1C12#s2t1,-2,0 0 2
  drawatom H2C21#s2t1,0,0 0 2
  drawatom H1C22#s2t2,0,1 0 2
  drawatom C12#s4t0,-1,0 0 2
  drawatom C12#s2t1,1,0 0 2
  drawatom C20#t0,1,1 0 2
  drawatom C9#s3t1,0,2 0 2
  drawatom H2C21#s2t1,-2,1 0 2
  drawatom Fe1#t-1,0,0 0 2
  drawatom C10#t-1,0,-1 0 2
  drawatom C4#s4t-1,0,-1 0 2
  drawatom C21#s2t1,0,0 0 2
  drawatom N2#s3t1,0,2 0 2
  drawatom H1C17#s2t1,-1,1 0 2
  drawatom C9#t0,1,-1 0 2
  drawatom N2#t0,1,-1 0 2
  drawatom C22#s2t2,0,1 0 2
  drawatom H2C21#s4 0 2
  drawatom C14#s3t1,2,0 0 2
  drawatom H1C18#s4t0,1,0 0 2
  drawatom C6#s4t-1,1,-1 0 2
  drawatom C2#s2t1,-2,1 0 2
  drawatom Fe1#s3t2,1,1 0 2
  drawatom C3#s4t-1,1,-1 0 2
  drawatom H2C20#s2t1,-2,1 0 2
  drawatom C14#t0,-1,1 0 2
  drawatom C2#s3t1,1,0 0 2
  drawatom H1C6#s4t0,0,-1 0 2
  drawatom H1C12#s4t0,-1,0 0 2
  drawatom C21#s4 0 2
  drawatom C11#s3t1,2,0 0 2
  drawatom C1#s4t0,2,0 0 2
  drawatom H1C6#s2t1,0,1 0 2
  drawatom H1C17#s4t0,1,-1 0 2
  drawatom H1C12#s4t0,2,0 0 2
  drawatom H1C12#s2t1,1,0 0 2
  drawatom C10#s3t2,1,2 0 2
  drawatom C16#s2t1,-2,1 0 2
  drawatom H1C22#s3t1,1,0 0 2
  drawatom H2C21#s4t0,2,-1 0 2
  drawatom H2C20#s4t0,2,-1 0 2
  drawatom H1C15#s4t0,1,-2 0 2
  drawatom C6#s2t2,-1,1 0 2
  drawatom C11#t0,-1,1 0 2
  drawatom C3#s2t2,-1,1 0 2
  drawatom C15#s4t0,1,-2 0 2
  drawatom C4#s2t2,0,1 0 2
  drawatom H2C20#s4t0,-1,-1 0 2
  drawatom H1C3#s4t-1,0,-1 0 2
  drawatom H1C4#s3t1,0,1 0 2
  drawatom C2#s4t0,2,-1 0 2
  drawatom H1C15#s2t1,-1,2 0 2
  drawatom Fe1#s4t-1,0,-1 0 2
  drawatom H1C6#s2t1,-1,1 0 2
  drawatom C17#t-1,1,0 0 2
  drawatom C15#s2t1,-1,2 0 2
  drawatom H1C19#s4t0,-1,0 0 2
  drawatom C22#t-1,0,0 0 2
  drawatom C17#s3t2,0,1 0 2
  drawatom C14#s4t0,-1,0 0 2
end contour
dist
  angles 1
end dist
fourier
  maptype 6
end fourier
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.772
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.877505(10) 0.49602(2) 0.564212(18) Uani 0.04498(8) 4 1 d . . .
N1 N 0.67231(7) 0.46246(16) 0.94510(12) Uani 0.0517(4) 4 1 d . . .
C1 C 0.74908(7) 0.59757(17) 0.64559(13) Uani 0.0466(4) 4 1 d . . .
C2 C 0.81919(7) 0.62907(19) 0.65575(13) Uani 0.0499(5) 4 1 d . . .
N2 N 0.61627(6) 0.54412(18) 0.62867(12) Uani 0.0534(4) 4 1 d . . .
C3 C 0.87133(8) 0.5470(3) 0.73816(15) Uani 0.0592(5) 4 1 d . . .
C4 C 0.91562(9) 0.7370(2) 0.62167(19) Uani 0.0710(7) 4 1 d . . .
C5 C 0.82066(9) 0.3141(3) 0.45901(19) Uani 0.0778(7) 4 1 d . . .
C6 C 0.91632(9) 0.4123(3) 0.42473(17) Uani 0.0713(7) 4 1 d . . .
C7 C 0.64860(8) 0.4161(2) 1.04140(14) Uani 0.0577(6) 4 1 d . . .
C8 C 0.65885(7) 0.51975(17) 0.73205(14) Uani 0.0473(4) 4 1 d . . .
C9 C 0.72562(7) 0.54592(19) 0.74515(13) Uani 0.0474(4) 4 1 d . . .
C10 C 0.93049(8) 0.6133(3) 0.71591(16) Uani 0.0707(7) 4 1 d . . .
C11 C 0.70420(7) 0.62112(19) 0.53726(14) Uani 0.0522(5) 4 1 d . . .
C12 C 0.84847(10) 0.4298(3) 0.38695(17) Uani 0.0746(7) 4 1 d . . .
C13 C 0.63177(8) 0.4609(2) 0.83653(14) Uani 0.0497(5) 4 1 d . . .
C14 C 0.63857(7) 0.59302(19) 0.53184(14) Uani 0.0534(5) 4 1 d . . .
C15 C 0.54394(8) 0.3578(2) 0.91822(18) Uani 0.0682(7) 4 1 d . . .
C16 C 0.84684(8) 0.7480(2) 0.58298(17) Uani 0.0603(6) 4 1 d . . .
C17 C 0.93066(10) 0.2919(3) 0.5180(2) Uani 0.0767(7) 4 1 d . . .
C18 C 0.58465(9) 0.3635(2) 1.03042(18) Uani 0.0664(6) 4 1 d . . .
C19 C 0.56708(8) 0.4093(2) 0.81909(16) Uani 0.0611(6) 4 1 d . . .
C20 C 0.58850(8) 0.6143(3) 0.41622(15) Uani 0.0698(6) 4 1 d . . .
C21 C 0.69549(10) 0.4250(3) 1.16056(16) Uani 0.0755(7) 4 1 d . . .
C22 C 0.87166(12) 0.2295(3) 0.5396(2) Uani 0.0836(9) 4 1 d . . .
H1C9 H 0.754829 0.528385 0.822001 Uiso 0.0569 4 1 d . . .
H1C11 H 0.718598 0.656827 0.466195 Uiso 0.0627 4 1 d . . .
H1C15 H 0.499786 0.31833 0.90893 Uiso 0.0818 4 1 d . . .
H1C18 H 0.568912 0.331199 1.10075 Uiso 0.0797 4 1 d . . .
H1C19 H 0.539216 0.409498 0.739872 Uiso 0.0733 4 1 d . . .
H1C20 H 0.609852 0.624811 0.349969 Uiso 0.0838 4 1 d . . .
H2C20 H 0.560401 0.512579 0.404076 Uiso 0.0838 4 1 d . . .
H3C20 H 0.563235 0.719054 0.420687 Uiso 0.0838 4 1 d . . .
H1C21 H 0.674036 0.389703 1.223238 Uiso 0.0905 4 1 d . . .
H2C21 H 0.731417 0.346887 1.160074 Uiso 0.0905 4 1 d . . .
H3C21 H 0.711211 0.544314 1.175091 Uiso 0.0905 4 1 d . . .
H1C5 H 0.775007 0.296232 0.453891 Uiso 0.0933 4 1 d . . .
H1C22 H 0.866914 0.14342 0.599423 Uiso 0.1003 4 1 d . . .
H1C17 H 0.973391 0.257098 0.560556 Uiso 0.0921 4 1 d . . .
H1C6 H 0.947804 0.474597 0.390718 Uiso 0.0855 4 1 d . . .
H1C12 H 0.825501 0.506021 0.324115 Uiso 0.0895 4 1 d . . .
H1C3 H 0.867182 0.461292 0.798594 Uiso 0.0711 4 1 d . . .
H1C10 H 0.97339 0.579304 0.758069 Uiso 0.0848 4 1 d . . .
H1C4 H 0.946654 0.803154 0.588815 Uiso 0.0852 4 1 d . . .
H1C16 H 0.823269 0.822063 0.519418 Uiso 0.0723 4 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 28 0 0.0219
23 -9 1 0.0148
2 -6 -12 0.1877
-24 6 0 0.0184
24 -6 0 0.0074
-3 -28 0 0.0268
-1 4 12 0.2554
20 -17 0 0.0068
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 Fe1 C3 . . . 40.70(6) ?
C2 Fe1 C4 . . . 68.69(7) ?
C2 Fe1 C5 . . . 106.80(7) ?
C2 Fe1 C6 . . . 159.90(6) ?
C2 Fe1 C10 . . . 68.62(6) ?
C2 Fe1 C12 . . . 122.75(7) ?
C2 Fe1 C16 . . . 41.04(7) ?
C2 Fe1 C17 . . . 158.31(8) ?
C2 Fe1 C22 . . . 122.18(9) ?
C3 Fe1 C4 . . . 68.07(8) ?
C3 Fe1 C5 . . . 122.80(8) ?
C3 Fe1 C6 . . . 158.68(7) ?
C3 Fe1 C10 . . . 40.61(7) ?
C3 Fe1 C12 . . . 158.98(8) ?
C3 Fe1 C16 . . . 68.53(7) ?
C3 Fe1 C17 . . . 123.05(8) ?
C3 Fe1 C22 . . . 107.73(9) ?
C4 Fe1 C5 . . . 158.90(8) ?
C4 Fe1 C6 . . . 109.20(9) ?
C4 Fe1 C10 . . . 40.28(8) ?
C4 Fe1 C12 . . . 123.27(9) ?
C4 Fe1 C16 . . . 40.89(7) ?
C4 Fe1 C17 . . . 123.79(8) ?
C4 Fe1 C22 . . . 159.42(8) ?
C5 Fe1 C6 . . . 67.55(8) ?
C5 Fe1 C10 . . . 159.14(8) ?
C5 Fe1 C12 . . . 40.58(9) ?
C5 Fe1 C16 . . . 122.25(7) ?
C5 Fe1 C17 . . . 67.96(8) ?
C5 Fe1 C22 . . . 40.44(8) ?
C6 Fe1 C10 . . . 123.58(7) ?
C6 Fe1 C12 . . . 40.44(8) ?
C6 Fe1 C16 . . . 124.23(8) ?
C6 Fe1 C17 . . . 39.52(8) ?
C6 Fe1 C22 . . . 66.92(10) ?
C10 Fe1 C12 . . . 158.99(8) ?
C10 Fe1 C16 . . . 68.52(7) ?
C10 Fe1 C17 . . . 108.35(8) ?
C10 Fe1 C22 . . . 123.48(8) ?
C12 Fe1 C16 . . . 107.43(8) ?
C12 Fe1 C17 . . . 67.87(8) ?
C12 Fe1 C22 . . . 67.94(9) ?
C16 Fe1 C17 . . . 159.67(8) ?
C16 Fe1 C22 . . . 158.29(9) ?
C17 Fe1 C22 . . . 40.26(10) ?
C7 N1 C13 . . . 118.11(14) ?
C2 C1 C9 . . . 120.76(12) ?
C2 C1 C11 . . . 121.64(14) ?
C9 C1 C11 . . . 117.59(13) ?
Fe1 C2 C1 . . . 125.85(10) ?
Fe1 C2 C3 . . . 69.84(10) ?
Fe1 C2 C16 . . . 69.30(9) ?
C1 C2 C3 . . . 126.75(14) ?
C1 C2 C16 . . . 125.76(12) ?
C3 C2 C16 . . . 107.49(14) ?
C8 N2 C14 . . . 118.31(14) ?
Fe1 C3 C2 . . . 69.46(9) ?
Fe1 C3 C10 . . . 69.48(10) ?
Fe1 C3 H1C3 . . . 126.76 ?
C2 C3 C10 . . . 108.24(15) ?
C2 C3 H1C3 . . . 125.88 ?
C10 C3 H1C3 . . . 125.88 ?
Fe1 C4 C10 . . . 69.93(11) ?
Fe1 C4 C16 . . . 69.47(9) ?
Fe1 C4 H1C4 . . . 126.42 ?
C10 C4 C16 . . . 108.48(17) ?
C10 C4 H1C4 . . . 125.76 ?
C16 C4 H1C4 . . . 125.76 ?
Fe1 C5 C12 . . . 69.86(11) ?
Fe1 C5 C22 . . . 69.79(11) ?
Fe1 C5 H1C5 . . . 125.78 ?
C12 C5 C22 . . . 107.69(18) ?
C12 C5 H1C5 . . . 126.16 ?
C22 C5 H1C5 . . . 126.16 ?
Fe1 C6 C12 . . . 69.71(12) ?
Fe1 C6 C17 . . . 70.39(13) ?
Fe1 C6 H1C6 . . . 126.25 ?
C12 C6 C17 . . . 109.51(18) ?
C12 C6 H1C6 . . . 125.24 ?
C17 C6 H1C6 . . . 125.25 ?
N1 C7 C18 . . . 121.96(15) ?
N1 C7 C21 . . . 115.81(15) ?
C18 C7 C21 . . . 122.23(17) ?
N2 C8 C9 . . . 123.10(15) ?
N2 C8 C13 . . . 116.28(14) ?
C9 C8 C13 . . . 120.61(13) ?
C1 C9 C8 . . . 118.96(13) ?
C1 C9 H1C9 . . . 120.52 ?
C8 C9 H1C9 . . . 120.52 ?
Fe1 C10 C3 . . . 69.92(10) ?
Fe1 C10 C4 . . . 69.79(10) ?
Fe1 C10 H1C10 . . . 125.97 ?
C3 C10 C4 . . . 108.20(15) ?
C3 C10 H1C10 . . . 125.9 ?
C4 C10 H1C10 . . . 125.9 ?
C1 C11 C14 . . . 119.92(15) ?
C1 C11 H1C11 . . . 120.04 ?
C14 C11 H1C11 . . . 120.04 ?
Fe1 C12 C5 . . . 69.57(11) ?
Fe1 C12 C6 . . . 69.85(11) ?
Fe1 C12 H1C12 . . . 125.56 ?
C5 C12 C6 . . . 106.79(17) ?
C5 C12 H1C12 . . . 126.6 ?
C6 C12 H1C12 . . . 126.6 ?
N1 C13 C8 . . . 116.86(14) ?
N1 C13 C19 . . . 122.87(16) ?
C8 C13 C19 . . . 120.27(14) ?
N2 C14 C11 . . . 122.11(13) ?
N2 C14 C20 . . . 116.19(14) ?
C11 C14 C20 . . . 121.69(15) ?
C18 C15 C19 . . . 119.26(16) ?
C18 C15 H1C15 . . . 120.37 ?
C19 C15 H1C15 . . . 120.37 ?
Fe1 C16 C2 . . . 69.66(9) ?
Fe1 C16 C4 . . . 69.64(10) ?
Fe1 C16 H1C16 . . . 126.07 ?
C2 C16 C4 . . . 107.58(14) ?
C2 C16 H1C16 . . . 126.21 ?
C4 C16 H1C16 . . . 126.21 ?
Fe1 C17 C6 . . . 70.09(12) ?
Fe1 C17 C22 . . . 69.52(12) ?
Fe1 C17 H1C17 . . . 125.76 ?
C6 C17 C22 . . . 107.59(17) ?
C6 C17 H1C17 . . . 126.2 ?
C22 C17 H1C17 . . . 126.2 ?
C7 C18 C15 . . . 119.43(18) ?
C7 C18 H1C18 . . . 120.29 ?
C15 C18 H1C18 . . . 120.29 ?
C13 C19 C15 . . . 118.33(15) ?
C13 C19 H1C19 . . . 120.84 ?
C15 C19 H1C19 . . . 120.84 ?
C14 C20 H1C20 . . . 109.47 ?
C14 C20 H2C20 . . . 109.47 ?
C14 C20 H3C20 . . . 109.47 ?
H1C20 C20 H2C20 . . . 109.47 ?
H1C20 C20 H3C20 . . . 109.47 ?
H2C20 C20 H3C20 . . . 109.47 ?
C7 C21 H1C21 . . . 109.47 ?
C7 C21 H2C21 . . . 109.47 ?
C7 C21 H3C21 . . . 109.47 ?
H1C21 C21 H2C21 . . . 109.47 ?
H1C21 C21 H3C21 . . . 109.47 ?
H2C21 C21 H3C21 . . . 109.47 ?
Fe1 C22 C5 . . . 69.77(11) ?
Fe1 C22 C17 . . . 70.22(12) ?
Fe1 C22 H1C22 . . . 125.79 ?
C5 C22 C17 . . . 108.41(19) ?
C5 C22 H1C22 . . . 125.79 ?
C17 C22 H1C22 . . . 125.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C2 . . 2.0376(16) ?
Fe1 C3 . . 2.0427(17) ?
Fe1 C4 . . 2.0352(18) ?
Fe1 C5 . . 2.0286(19) ?
Fe1 C6 . . 2.034(2) ?
Fe1 C10 . . 2.0369(17) ?
Fe1 C12 . . 2.0324(19) ?
Fe1 C16 . . 2.0329(16) ?
Fe1 C17 . . 2.038(2) ?
Fe1 C22 . . 2.0288(19) ?
N1 C7 . . 1.343(2) ?
N1 C13 . . 1.3366(19) ?
C1 C2 . . 1.475(2) ?
C1 C9 . . 1.384(2) ?
C1 C11 . . 1.3882(19) ?
C2 C3 . . 1.419(2) ?
C2 C16 . . 1.427(2) ?
N2 C8 . . 1.3243(19) ?
N2 C14 . . 1.338(2) ?
C3 C10 . . 1.416(3) ?
C3 H1C3 . . 0.96 ?
C4 C10 . . 1.402(3) ?
C4 C16 . . 1.421(2) ?
C4 H1C4 . . 0.96 ?
C5 C12 . . 1.408(3) ?
C5 C22 . . 1.402(3) ?
C5 H1C5 . . 0.96 ?
C6 C12 . . 1.406(3) ?
C6 C17 . . 1.377(3) ?
C6 H1C6 . . 0.96 ?
C7 C18 . . 1.383(2) ?
C7 C21 . . 1.491(2) ?
C8 C9 . . 1.396(2) ?
C8 C13 . . 1.491(2) ?
C9 H1C9 . . 0.96 ?
C10 H1C10 . . 0.96 ?
C11 C14 . . 1.387(2) ?
C11 H1C11 . . 0.96 ?
C12 H1C12 . . 0.96 ?
C13 C19 . . 1.389(2) ?
C14 C20 . . 1.501(2) ?
C15 C18 . . 1.371(2) ?
C15 C19 . . 1.376(3) ?
C15 H1C15 . . 0.96 ?
C16 H1C16 . . 0.96 ?
C17 C22 . . 1.400(3) ?
C17 H1C17 . . 0.96 ?
C18 H1C18 . . 0.96 ?
C19 H1C19 . . 0.96 ?
C20 H1C20 . . 0.96 ?
C20 H2C20 . . 0.96 ?
C20 H3C20 . . 0.96 ?
C21 H1C21 . . 0.96 ?
C21 H2C21 . . 0.96 ?
C21 H3C21 . . 0.96 ?
C22 H1C22 . . 0.96 ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.9919 27.9610 0.0030 0.9383 0.2251 -0.2544
22.9697 -8.9805 0.9938 -0.4383 0.8933 -0.0314
1.9884 -5.9756 -11.9806 0.0568 -0.0894 1.0173
-23.9671 5.9832 0.0042 0.3184 -0.9322 -0.0210
23.9671 -5.9832 -0.0042 -0.3184 0.9322 0.0210
-2.9919 -27.9610 -0.0030 -0.9383 -0.2251 0.2544
-0.9895 3.9788 11.9802 -0.1296 0.1216 -1.0007
19.9743 -16.9689 -0.0050 -0.6736 0.7315 0.1247
