#------------------------------------------------------------------------------
#$Date: 2021-04-24 00:28:06 +0300 (Sat, 24 Apr 2021) $
#$Revision: 264482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518618.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_4518618
loop_
_publ_author_name
'Doll, Julianna S.'
'Eichelmann, Robert'
'Hertwig, Leif E.'
'Bender, Thilo'
'Kohler, Vincenz J.'
'Bill, Eckhard'
'Wadepohl, Hubert'
'Roşca, Dragoş-Adrian'
_publ_section_title
;
 Iron-Catalyzed Trimerization of Terminal Alkynes Enabled by
 Pyrimidinediimine Ligands: A Regioselective Method for the Synthesis of
 1,3,5-Substituted Arenes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              5593
_journal_page_last               5600
_journal_paper_doi               10.1021/acscatal.1c00978
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C40 H58 Cl2 Fe N4 O'
_chemical_formula_weight         737.65
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_code                ro_dr12
_audit_creation_date             2019-08-12
_audit_creation_method
;
encif (version 1.123)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6226)
;
_audit_update_record
'07.12.2020 16:18:56 CET UTC+01:00  encif 1.123'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.4101(5)
_cell_length_b                   26.4101(5)
_cell_length_c                   10.6187(2)
_cell_measurement_reflns_used    8309
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      41.8880
_cell_measurement_theta_min      3.3500
_cell_volume                     6414.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_publication_material
'encif (Wadepohl, 2009-20); encifer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-20xx (Sheldrick, 2015)'
_computing_structure_solution    'SIR2019 (Giacovazzo et al., 2019)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -29.00  39.00   1.00   10.00    --    0.00  77.00 150.00   68
  2  ω    -69.00  19.00   1.00   10.00    --    0.00 -57.00 120.00   88
  3  ω    -20.00  68.00   1.00   10.00    --    0.00  57.00 -90.00   88
  4  ω    -21.00   7.00   1.00   10.00    --   14.00 109.00 115.29   28
  5  ω    -24.00  14.00   1.00   10.00    --   14.00 100.00 -71.60   38
  6  ω    -17.00  11.00   1.00   10.00    --   26.00 101.00 100.05   28
  7  ω      1.00  26.00   1.00   20.00    --   38.00  89.00-173.81   25
  8  ω      2.00  27.00   1.00   20.00    --   38.00  88.00  31.98   25
  9  ω     14.00  39.00   1.00   20.00    --   46.00  80.00 146.84   25
 10  ω     13.00  38.00   1.00   20.00    --   46.00  82.00 -36.46   25
 11  ω     14.00  39.00   1.00   20.00    --   46.00  80.00   0.09   25
 12  ω     14.00  39.00   1.00   20.00    --   46.00  81.00 -68.58   25
 13  ω     15.00  40.00   1.00   20.00    --   46.00  79.00-103.41   25
 14  ω     16.00  41.00   1.00   20.00    --   46.00  77.00  76.19   25
 15  ω     15.00  40.00   1.00   20.00    --   46.00  81.00  52.96   25
 16  ω     13.00  38.00   1.00   20.00    --   46.00  82.00-132.91   25
 17  ω     13.00  38.00   1.00   20.00    --   46.00  82.00 104.46   25
 18  ω     16.00  41.00   1.00   20.00    --   46.00  77.00  36.70   25
 19  ω     86.00 114.00   1.00   20.00    --   50.00  72.00 -40.94   28
 20  ω     25.00  63.00   1.00   20.00    --   50.00  72.00-170.88   38
 21  ω     23.00  57.00   1.00   20.00    --   50.00  71.00 131.55   34
 22  ω     25.00  52.00   1.00   20.00    --   50.00  72.00 -40.94   27
 23  ω     27.00  54.00   1.00   20.00    --   54.00  73.00  32.06   27
 24  ω     28.00  61.00   1.00   20.00    --   54.00  72.00   9.31   33
 25  ω     28.00  53.00   1.00   20.00    --   54.00  72.00 -74.57   25
 26  ω      6.00  95.00   1.00   20.00    --   54.00 -99.00-180.00   89
 27  ω     28.00  53.00   1.00   20.00    --   54.00  72.00 -29.30   25
 28  ω     28.00  80.00   1.00   20.00    --   54.00-125.00 120.00   52
 29  ω     30.00  57.00   1.00   20.00    --   54.00  72.00 125.56   27
 30  ω     27.00  53.00   1.00   20.00    --   54.00  72.00-122.11   26
 31  ω     26.00  53.00   1.00   20.00    --   54.00  73.00-152.20   27
 32  ω    -15.00  83.00   1.00   20.00    --   54.00 -77.00 -60.00   98
 33  ω     30.00  57.00   1.00   20.00    --   58.00  73.00 178.86   27
 34  ω     31.00  56.00   1.00   20.00    --   58.00  74.00 -93.50   25
 35  ω     35.00  74.00   1.00   20.00    --   58.00  67.00  20.22   39
 36  ω     30.00  56.00   1.00   20.00    --   58.00  74.00  63.94   26
 37  ω     32.00  59.00   1.00   20.00    --   58.00  71.00 -48.51   27
 38  ω     31.00  64.00   1.00   20.00    --   58.00  73.00  55.91   33
 39  ω    102.00 127.00   1.00   20.00    --   58.00  73.00  55.91   25
 40  ω     31.00  58.00   1.00   20.00    --   58.00  72.00 101.41   27
 41  ω     33.00  60.00   1.00   20.00    --   58.00  72.00-135.24   27
 42  ω     38.00  65.00   1.00   20.00    --   58.00  74.00 138.77   27
 43  ω     32.00  59.00   1.00   20.00    --   58.00  72.00  86.45   27
 44  ω     31.00  58.00   1.00   20.00    --   58.00  74.00 109.96   27
 45  ω     33.00 127.00   1.00   20.00    --   58.00  74.00  27.85   94
 46  ω     30.00  56.00   1.00   20.00    --   58.00  74.00-103.77   26
 47  ω     30.00  57.00   1.00   20.00    --   58.00  74.00 131.92   27
 48  ω     31.00  56.00   1.00   20.00    --   58.00  74.00 -29.07   25
 49  ω     35.00  60.00   1.00   20.00    --   62.00  74.00-166.39   25
 50  ω     38.00  65.00   1.00   20.00    --   62.00  72.00 174.63   27
 51  ω     35.00  62.00   1.00   20.00    --   62.00  72.00  39.48   27
 52  ω     38.00  65.00   1.00   20.00    --   62.00  70.00  77.32   27
 53  ω     35.00  62.00   1.00   20.00    --   62.00  72.00-135.05   27
 54  ω     43.00  73.00   1.00   20.00    --   62.00  65.00  94.29   30
 55  ω     35.00  62.00   1.00   20.00    --   62.00  72.00 -29.98   27
 56  ω     35.00  62.00   1.00   20.00    --   62.00  71.00 160.68   27
 57  ω     36.00  63.00   1.00   20.00    --   62.00  72.00 -81.27   27
 58  ω     34.00  60.00   1.00   20.00    --   62.00  74.00 132.95   26
 59  ω     38.00  79.00   1.00   20.00    --   66.00  73.00  55.80   41
 60  ω     38.00  65.00   1.00   20.00    --   66.00  74.00 -22.14   27
 61  ω     39.00  66.00   1.00   20.00    --   66.00  72.00 -62.03   27
 62  ω     38.00  65.00   1.00   20.00    --   66.00  74.00 150.18   27
 63  ω     85.00 114.00   1.00   20.00    --   66.00  68.00 -23.74   29
 64  ω     42.00  76.00   1.00   20.00    --   66.00  68.00 -23.74   34
 65  ω    111.00 136.00   1.00   20.00    --   66.00  74.00-105.77   25
 66  ω     40.00  67.00   1.00   20.00    --   66.00  73.00-131.41   27
 67  ω     46.00  73.00   1.00   20.00    --   66.00  68.00 -80.46   27
 68  ω     44.00  94.00   1.00   20.00    --   66.00  73.00 105.01   50
 69  ω     39.00  64.00   1.00   20.00    --   66.00  74.00-105.77   25
 70  ω     41.00  75.00   1.00   20.00    --   66.00  72.00 126.93   34
 71  ω     42.00  85.00   1.00   20.00    --   70.00  74.00  10.03   43
 72  ω     43.00  74.00   1.00   20.00    --   70.00  71.00 -20.18   31
 73  ω     43.00  75.00   1.00   20.00    --   70.00  74.00  88.88   32
 74  ω     46.00  80.00   1.00   20.00    --   70.00  67.00  68.91   34
 75  ω     42.00  69.00   1.00   20.00    --   70.00  74.00  -6.86   27
 76  ω     51.00  80.00   1.00   20.00    --   70.00  64.00-117.61   29
 77  ω     42.00  74.00   1.00   20.00    --   70.00  74.00  38.19   32
 78  ω     47.00  72.00   1.00   20.00    --   70.00  68.00 155.11   25
 79  ω     53.00 137.00   1.00   20.00    --   70.00  63.00-133.71   84
 80  ω     44.00  90.00   1.00   20.00    --   70.00  70.00-175.47   46
 81  ω     46.00  74.00   1.00   20.00    --   70.00  69.00-109.15   28
 82  ω     48.00  79.00   1.00   20.00    --   74.00  71.00 154.67   31
 83  ω     51.00  78.00   1.00   20.00    --   74.00  74.00-116.46   27
 84  ω     58.00 139.00   1.00   20.00    --   74.00  68.00 -88.84   81
 85  ω     52.00 100.00   1.00   20.00    --   74.00  67.00 102.97   48
 86  ω     57.00  82.00   1.00   20.00    --   74.00  62.00 -58.03   25
 87  ω     48.00  79.00   1.00   20.00    --   74.00  71.00  67.58   31
 88  ω     50.00  76.00   1.00   20.00    --   74.00  67.00 -94.29   26
 89  ω     49.00  81.00   1.00   20.00    --   74.00  69.00 -48.37   32
 90  ω     53.00  81.00   1.00   20.00    --   74.00  65.00 126.49   28
 91  ω     56.00  81.00   1.00   20.00    --   78.00  64.00 142.61   25
 92  ω     57.00  89.00   1.00   20.00    --   78.00  63.00 -50.15   32
 93  ω     53.00  78.00   1.00   20.00    --   78.00  70.00 -43.84   25
 94  ω     50.00  81.00   1.00   20.00    --   78.00  74.00 177.00   31
 95  ω     56.00  83.00   1.00   20.00    --   78.00  70.00  13.53   27
 96  ω     56.00  89.00   1.00   20.00    --   78.00  61.00  18.09   33
 97  ω     56.00 109.00   1.00   25.00    --   82.00  71.00 145.18   53
 98  ω     56.00  83.00   1.00   25.00    --   82.00  70.00   7.47   27
 99  ω     58.00  84.00   1.00   25.00    --   82.00  67.00-102.60   26
100  ω     61.00  88.00   1.00   25.00    --   82.00  58.00 133.46   27
101  ω     56.00  94.00   1.00   25.00    --   82.00  72.00 -86.64   38
102  ω     54.00  87.00   1.00   25.00    --   82.00  73.00  66.76   33
103  ω     55.00 112.00   1.00   25.00    --   82.00  74.00 -37.89   57
104  ω     54.00  87.00   1.00   25.00    --   82.00  73.00-170.40   33
105  ω     64.00 148.00   1.00   25.00    --   82.00  62.00-178.52   84
106  ω     58.00  85.00   1.00   25.00    --   82.00  69.00 -43.76   27
107  ω     67.00  97.00   1.00   25.00    --   86.00  53.00-112.95   30
108  ω     63.00  90.00   1.00   25.00    --   86.00  68.00  82.82   27
109  ω     58.00  94.00   1.00   25.00    --   86.00  74.00-158.96   36
110  ω     71.00  98.00   1.00   25.00    --   86.00  72.00 -47.27   27
111  ω     68.00 150.00   1.00   25.00    --   86.00  50.00   5.06   82
112  ω     67.00  94.00   1.00   25.00    --   86.00  72.00  -2.96   27
113  ω     63.00  89.00   1.00   25.00    --   86.00  67.00  69.03   26
114  ω     65.00 137.00   1.00   25.00    --   86.00  60.00 -60.56   72
115  ω     64.00  95.00   1.00   25.00    --   86.00  63.00  33.61   31
116  ω     68.00  95.00   1.00   25.00    --   90.00  63.00 102.35   27
117  ω     72.00 157.00   1.00   25.00    --   90.00  60.00  28.11   85
118  ω     72.00  99.00   1.00   25.00    --   90.00  59.00-113.43   27
119  ω     69.00 102.00   1.00   25.00    --   90.00  55.00 -15.20   33
120  ω     66.00 132.00   1.00   25.00    --   90.00  41.00 163.56   66
121  ω     66.00  93.00   1.00   25.00    --   94.00  73.00  41.71   27
122  ω     67.00  97.00   1.00   25.00    --   94.00  71.00-155.20   30
123  ω     67.00  94.00   1.00   25.00    --   94.00  71.00 -19.65   27
124  ω     79.00 161.00   1.00   25.00    --   94.00  67.00-146.36   82
125  ω     67.00  96.00   1.00   25.00    --   94.00  71.00 -73.53   29
126  ω     79.00 106.00   1.00   25.00    --   94.00  54.00-103.79   27
127  ω     70.00 113.00   1.00   25.00    --   98.00  74.00 139.81   43
128  ω     77.00 104.00   1.00   25.00    --   98.00  48.00 111.73   27
129  ω     73.00  99.00   1.00   25.00    --   98.00  69.00 -34.24   26
130  ω     71.00  97.00   1.00   25.00    --   98.00  71.00  64.30   26
131  ω     74.00 158.00   1.00   25.00    --   98.00  68.00 165.38   84
132  ω     71.00  98.00   1.00   25.00    --   98.00  74.00  93.19   27
133  ω     81.00 107.00   1.00   25.00    --  102.00  58.00 -51.20   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0588465000
_diffrn_orient_matrix_UB_12      0.0010437000
_diffrn_orient_matrix_UB_13      -0.0034077000
_diffrn_orient_matrix_UB_21      0.0117909000
_diffrn_orient_matrix_UB_22      0.0268163000
_diffrn_orient_matrix_UB_23      -0.1330127000
_diffrn_orient_matrix_UB_31      0.0305520000
_diffrn_orient_matrix_UB_32      0.0617569000
_diffrn_orient_matrix_UB_33      0.0578442000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.1967
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            139163
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        65.633
_diffrn_reflns_theta_max         65.633
_diffrn_reflns_theta_min         3.347
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.220
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       needle
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.023
_platon_squeeze_details
'see: P. v. d. Sluis, A. L. Spek,  Acta Cryst. 1990, A46, 194.'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 1433 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7149
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.003
_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          0.1202
_refine_ls_wR_factor_ref         0.1487
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                4252
_reflns_number_total             7149
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c00978_si_002.cif
_cod_data_source_block           ro_dr12_sq
_cod_original_cell_volume        6414.2(3)
_cod_database_code               4518618
_audit_block_refno               3396
_audit_block_usercomment         'DAR-PE-015 needle blue-green'
_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 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     60.73
_shelxl_version_number           2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-C53 \\sim C53-C54 \\sim C54-C55
 with sigma of 0.02
 O51-C52 \\sim O51-C55
 with sigma of 0.02
 O51-C53 \\sim O51-C54
 with sigma of 0.04
 C53-C55 \\sim C52-C54
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O51 \\sim C52 \\sim C53 \\sim C54 \\sim C55: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O51, C52, C53, C54, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C23(H23), C30(H30)
5.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C17(H17), C26(H26), C27(H27), C28(H28)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C)
;
_platon_squeeze_void_probe_radius 1.20
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_cell_oxdiff_measurement_reflns_used 8309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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
Fe Fe 0.40405(5) 0.20230(5) 0.62878(11) 0.0435(3) Uani 1 1 d . . . . .
Cl1 Cl 0.37576(9) 0.26893(9) 0.6059(3) 0.0709(7) Uani 1 1 d . . . . .
Cl2 Cl 0.43127(10) 0.18883(10) 0.8278(2) 0.0701(6) Uani 1 1 d . . . . .
N1 N 0.4893(2) 0.2457(3) 0.5286(5) 0.0405(15) Uani 1 1 d . . . . .
N2 N 0.3158(2) 0.1215(2) 0.6141(6) 0.0403(14) Uani 1 1 d . . . . .
N3 N 0.4158(3) 0.1369(2) 0.5555(6) 0.0393(14) Uani 1 1 d . . . . .
N4 N 0.4848(2) 0.1097(3) 0.4862(6) 0.0445(16) Uani 1 1 d . . . . .
C1 C 0.4427(3) 0.0527(3) 0.4961(7) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.4685(3) 0.1486(3) 0.5158(7) 0.0430(19) Uani 1 1 d . . . . .
C3 C 0.5094(3) 0.2121(3) 0.4956(7) 0.0398(18) Uani 1 1 d . . . . .
C4 C 0.5679(3) 0.2309(3) 0.4397(8) 0.054(2) Uani 1 1 d . . . . .
H4A H 0.583526 0.269799 0.402341 0.081 Uiso 1 1 calc R U . . .
H4B H 0.564116 0.202969 0.374424 0.081 Uiso 1 1 calc R U . . .
H4C H 0.594481 0.232186 0.505640 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5248(3) 0.3082(3) 0.5018(7) 0.0398(18) Uani 1 1 d . . . . .
C6 C 0.5190(3) 0.3292(3) 0.3858(7) 0.0443(19) Uani 1 1 d . . . . .
C7 C 0.4758(4) 0.2891(4) 0.2863(8) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.456794 0.248075 0.318820 0.066 Uiso 1 1 calc R U . . .
C8 C 0.4281(4) 0.3041(5) 0.2625(11) 0.098(4) Uani 1 1 d . . . . .
H8A H 0.408648 0.302702 0.342191 0.146 Uiso 1 1 calc R U . . .
H8B H 0.399367 0.275858 0.203396 0.146 Uiso 1 1 calc R U . . .
H8C H 0.445422 0.343526 0.226755 0.146 Uiso 1 1 calc R U . . .
C9 C 0.5058(4) 0.2913(5) 0.1658(9) 0.097(4) Uani 1 1 d . . . . .
H9A H 0.524333 0.331033 0.131373 0.146 Uiso 1 1 calc R U . . .
H9B H 0.477215 0.263913 0.105377 0.146 Uiso 1 1 calc R U . . .
H9C H 0.535768 0.280482 0.181588 0.146 Uiso 1 1 calc R U . . .
C10 C 0.5534(3) 0.3882(3) 0.3633(7) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.550170 0.403580 0.284707 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5922(3) 0.4254(3) 0.4508(8) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.616459 0.465680 0.432055 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5956(3) 0.4035(3) 0.5677(7) 0.0438(19) Uani 1 1 d . . . . .
H12 H 0.621595 0.429549 0.629476 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5621(3) 0.3447(3) 0.5961(7) 0.0414(19) Uani 1 1 d . . . . .
C14 C 0.5669(3) 0.3222(4) 0.7256(7) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.539318 0.279004 0.727587 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5493(4) 0.3497(4) 0.8299(8) 0.069(3) Uani 1 1 d . . . . .
H15A H 0.574779 0.392240 0.827873 0.103 Uiso 1 1 calc R U . . .
H15B H 0.553046 0.334638 0.911604 0.103 Uiso 1 1 calc R U . . .
H15C H 0.508609 0.339913 0.817388 0.103 Uiso 1 1 calc R U . . .
C16 C 0.6283(4) 0.3326(4) 0.7490(9) 0.070(3) Uani 1 1 d . . . . .
H16A H 0.638728 0.313797 0.682278 0.105 Uiso 1 1 calc R U . . .
H16B H 0.629553 0.316019 0.830723 0.105 Uiso 1 1 calc R U . . .
H16C H 0.656210 0.374722 0.748986 0.105 Uiso 1 1 calc R U . . .
C17 C 0.3856(3) 0.0371(3) 0.5321(7) 0.0444(19) Uani 1 1 d . . . . .
H17 H 0.355711 -0.002851 0.535128 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3737(3) 0.0801(3) 0.5627(7) 0.0423(19) Uani 1 1 d . . . . .
C19 C 0.3155(3) 0.0726(3) 0.5964(7) 0.0414(18) Uani 1 1 d . . . . .
C20 C 0.2641(3) 0.0126(3) 0.6064(9) 0.058(2) Uani 1 1 d . . . . .
H20A H 0.269611 -0.007840 0.677388 0.087 Uiso 1 1 calc R U . . .
H20B H 0.260101 -0.008894 0.528361 0.087 Uiso 1 1 calc R U . . .
H20C H 0.228657 0.015053 0.619968 0.087 Uiso 1 1 calc R U . . .
C21 C 0.2604(3) 0.1191(3) 0.6340(8) 0.0411(18) Uani 1 1 d . . . . .
C22 C 0.2353(4) 0.1301(3) 0.5315(8) 0.048(2) Uani 1 1 d . . . . .
C23 C 0.2641(4) 0.1454(3) 0.4033(8) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.306258 0.158144 0.416723 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2393(5) 0.0923(4) 0.3175(9) 0.083(3) Uani 1 1 d . . . . .
H24A H 0.243962 0.061416 0.357473 0.124 Uiso 1 1 calc R U . . .
H24B H 0.260318 0.103153 0.237034 0.124 Uiso 1 1 calc R U . . .
H24C H 0.197719 0.078054 0.302573 0.124 Uiso 1 1 calc R U . . .
C25 C 0.2622(4) 0.1961(4) 0.3398(9) 0.070(3) Uani 1 1 d . . . . .
H25A H 0.221456 0.186335 0.329167 0.104 Uiso 1 1 calc R U . . .
H25B H 0.281133 0.203444 0.257133 0.104 Uiso 1 1 calc R U . . .
H25C H 0.282886 0.231229 0.392115 0.104 Uiso 1 1 calc R U . . .
C26 C 0.1803(4) 0.1259(4) 0.5470(10) 0.060(2) Uani 1 1 d . . . . .
H26 H 0.161383 0.131955 0.477436 0.072 Uiso 1 1 calc R U . . .
C27 C 0.1540(4) 0.1127(3) 0.6649(10) 0.064(3) Uani 1 1 d . . . . .
H27 H 0.116487 0.108760 0.675304 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1821(4) 0.1053(3) 0.7677(9) 0.060(2) Uani 1 1 d . . . . .
H28 H 0.163974 0.097768 0.848091 0.071 Uiso 1 1 calc R U . . .
C29 C 0.2357(3) 0.1086(3) 0.7560(8) 0.048(2) Uani 1 1 d . . . . .
C30 C 0.2668(4) 0.1038(4) 0.8704(8) 0.059(2) Uani 1 1 d . . . . .
H30 H 0.301605 0.101596 0.840978 0.070 Uiso 1 1 calc R U . . .
C31 C 0.2270(4) 0.0478(4) 0.9452(10) 0.080(3) Uani 1 1 d . . . . .
H31A H 0.192341 0.048854 0.974181 0.120 Uiso 1 1 calc R U . . .
H31B H 0.248448 0.045286 1.018036 0.120 Uiso 1 1 calc R U . . .
H31C H 0.215004 0.013630 0.890975 0.120 Uiso 1 1 calc R U . . .
C32 C 0.2885(4) 0.1580(4) 0.9536(9) 0.074(3) Uani 1 1 d . . . . .
H32A H 0.313845 0.193058 0.904118 0.112 Uiso 1 1 calc R U . . .
H32B H 0.310653 0.155216 1.024698 0.112 Uiso 1 1 calc R U . . .
H32C H 0.255010 0.160547 0.985325 0.112 Uiso 1 1 calc R U . . .
C33 C 0.4593(3) 0.0073(3) 0.4591(8) 0.051(2) Uani 1 1 d . . . . .
C34 C 0.4309(4) -0.0177(4) 0.3313(8) 0.069(3) Uani 1 1 d . . . . .
H34A H 0.388307 -0.036861 0.339318 0.103 Uiso 1 1 calc R U . . .
H34B H 0.441816 -0.046362 0.303278 0.103 Uiso 1 1 calc R U . . .
H34C H 0.444490 0.013990 0.269572 0.103 Uiso 1 1 calc R U . . .
C35 C 0.5250(3) 0.0338(4) 0.4488(11) 0.072(3) Uani 1 1 d . . . . .
H35A H 0.540499 0.065854 0.387501 0.107 Uiso 1 1 calc R U . . .
H35B H 0.534098 0.003844 0.421111 0.107 Uiso 1 1 calc R U . . .
H35C H 0.543010 0.048961 0.531191 0.107 Uiso 1 1 calc R U . . .
C36 C 0.4349(4) -0.0426(4) 0.5573(9) 0.069(3) Uani 1 1 d . . . . .
H36A H 0.452393 -0.026784 0.639698 0.104 Uiso 1 1 calc R U . . .
H36B H 0.444534 -0.072427 0.531703 0.104 Uiso 1 1 calc R U . . .
H36C H 0.392352 -0.060130 0.562756 0.104 Uiso 1 1 calc R U . . .
O51 O 0.4346(7) 0.1333(6) 0.2422(12) 0.180(5) Uani 1 1 d D U . . .
C52 C 0.3799(9) 0.1137(12) 0.215(2) 0.226(10) Uani 1 1 d D U . . .
H52A H 0.374000 0.145448 0.182043 0.272 Uiso 1 1 calc R U . . .
H52B H 0.354982 0.096623 0.290506 0.272 Uiso 1 1 calc R U . . .
C53 C 0.3654(8) 0.0669(8) 0.115(2) 0.205(8) Uani 1 1 d D U . . .
H53A H 0.343335 0.027465 0.152635 0.246 Uiso 1 1 calc R U . . .
H53B H 0.340996 0.070031 0.047686 0.246 Uiso 1 1 calc R U . . .
C54 C 0.4206(10) 0.0759(9) 0.0609(16) 0.192(7) Uani 1 1 d D U . . .
H54A H 0.424497 0.086701 -0.029305 0.230 Uiso 1 1 calc R U . . .
H54B H 0.424988 0.041026 0.071504 0.230 Uiso 1 1 calc R U . . .
C55 C 0.4646(8) 0.1277(9) 0.1440(19) 0.174(6) Uani 1 1 d D U . . .
H55A H 0.495391 0.120105 0.175724 0.209 Uiso 1 1 calc R U . . .
H55B H 0.483425 0.164188 0.093849 0.209 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 -8 -1 0.0100
9 7 2 0.0160
2 -4 7 0.0348
-2 -1 -7 0.0462
0 15 0 0.0119
0 -15 0 0.0159
-17 9 1 0.0122
-10 -6 -2 0.0237
-7 17 0 0.0105
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
Cl1 Fe Cl2 118.05(10) . . ?
Cl1 Fe N2 98.27(16) . . ?
N1 Fe Cl1 101.14(17) . . ?
N1 Fe Cl2 101.73(16) . . ?
N1 Fe N2 139.5(2) . . ?
N2 Fe Cl2 99.88(16) . . ?
N3 Fe Cl1 150.25(19) . . ?
N3 Fe Cl2 91.58(18) . . ?
N3 Fe N1 73.3(2) . . ?
N3 Fe N2 72.3(2) . . ?
C3 N1 Fe 115.8(5) . . ?
C3 N1 C5 118.2(6) . . ?
C5 N1 Fe 126.0(4) . . ?
C19 N2 Fe 116.2(4) . . ?
C19 N2 C21 118.2(6) . . ?
C21 N2 Fe 125.3(4) . . ?
C2 N3 Fe 120.2(5) . . ?
C2 N3 C18 117.3(6) . . ?
C18 N3 Fe 121.8(5) . . ?
C2 N4 C1 115.7(6) . . ?
N4 C1 C17 120.8(6) . . ?
N4 C1 C33 117.1(6) . . ?
C17 C1 C33 122.0(6) . . ?
N3 C2 N4 126.6(7) . . ?
N3 C2 C3 113.1(6) . . ?
N4 C2 C3 120.1(7) . . ?
N1 C3 C2 114.8(6) . . ?
N1 C3 C4 126.5(6) . . ?
C2 C3 C4 118.7(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 119.1(6) . . ?
C6 C5 C13 122.7(7) . . ?
C13 C5 N1 118.2(6) . . ?
C5 C6 C7 121.9(7) . . ?
C10 C6 C5 117.6(7) . . ?
C10 C6 C7 120.5(7) . . ?
C6 C7 H7 108.0 . . ?
C8 C7 C6 111.3(7) . . ?
C8 C7 H7 108.0 . . ?
C9 C7 C6 111.5(7) . . ?
C9 C7 H7 108.0 . . ?
C9 C7 C8 110.0(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 119.1 . . ?
C11 C10 C6 121.8(7) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(7) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(7) . . ?
C13 C12 H12 119.3 . . ?
C5 C13 C14 122.9(7) . . ?
C12 C13 C5 117.0(7) . . ?
C12 C13 C14 120.1(7) . . ?
C13 C14 H14 107.9 . . ?
C15 C14 C13 111.3(6) . . ?
C15 C14 H14 107.9 . . ?
C15 C14 C16 110.4(7) . . ?
C16 C14 C13 111.4(7) . . ?
C16 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 H17 120.6 . . ?
C18 C17 C1 118.8(7) . . ?
C18 C17 H17 120.6 . . ?
N3 C18 C17 120.6(7) . . ?
N3 C18 C19 112.4(6) . . ?
C17 C18 C19 126.8(7) . . ?
N2 C19 C18 114.2(6) . . ?
N2 C19 C20 126.6(6) . . ?
C20 C19 C18 119.3(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 117.3(7) . . ?
C22 C21 C29 122.6(7) . . ?
C29 C21 N2 120.0(7) . . ?
C21 C22 C23 122.4(7) . . ?
C21 C22 C26 118.4(8) . . ?
C26 C22 C23 119.1(8) . . ?
C22 C23 H23 106.7 . . ?
C22 C23 C24 111.5(7) . . ?
C22 C23 C25 113.7(7) . . ?
C24 C23 H23 106.7 . . ?
C24 C23 C25 111.0(7) . . ?
C25 C23 H23 106.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 120.3 . . ?
C27 C26 C22 119.5(9) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(8) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(8) . . ?
C29 C28 H28 119.2 . . ?
C21 C29 C30 122.4(7) . . ?
C28 C29 C21 117.0(7) . . ?
C28 C29 C30 120.5(7) . . ?
C29 C30 H30 108.0 . . ?
C29 C30 C31 111.0(8) . . ?
C29 C30 C32 110.6(7) . . ?
C31 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C32 C30 C31 111.0(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 C33 C34 107.3(7) . . ?
C1 C33 C36 109.7(7) . . ?
C34 C33 C36 109.0(7) . . ?
C35 C33 C1 111.6(6) . . ?
C35 C33 C34 109.6(8) . . ?
C35 C33 C36 109.6(7) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C52 O51 C55 112.2(18) . . ?
O51 C52 H52A 110.8 . . ?
O51 C52 H52B 110.8 . . ?
O51 C52 C53 104.8(16) . . ?
H52A C52 H52B 108.9 . . ?
C53 C52 H52A 110.8 . . ?
C53 C52 H52B 110.8 . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 C52 108.2(14) . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
C53 C54 H54A 111.9 . . ?
C53 C54 H54B 111.9 . . ?
C53 C54 C55 99.6(13) . . ?
H54A C54 H54B 109.6 . . ?
C55 C54 H54A 111.9 . . ?
C55 C54 H54B 111.9 . . ?
O51 C55 C54 108.2(14) . . ?
O51 C55 H55A 110.1 . . ?
O51 C55 H55B 110.1 . . ?
C54 C55 H55A 110.1 . . ?
C54 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
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
Fe Cl1 2.242(2) . ?
Fe Cl2 2.316(2) . ?
Fe N1 2.221(6) . ?
Fe N2 2.244(6) . ?
Fe N3 2.054(6) . ?
N1 C3 1.287(8) . ?
N1 C5 1.463(9) . ?
N2 C19 1.300(9) . ?
N2 C21 1.447(9) . ?
N3 C2 1.334(9) . ?
N3 C18 1.351(9) . ?
N4 C1 1.357(9) . ?
N4 C2 1.337(9) . ?
C1 C17 1.404(10) . ?
C1 C33 1.521(10) . ?
C2 C3 1.488(10) . ?
C3 C4 1.490(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.391(10) . ?
C5 C13 1.396(10) . ?
C6 C7 1.528(11) . ?
C6 C10 1.376(10) . ?
C7 H7 1.0000 . ?
C7 C8 1.520(13) . ?
C7 C9 1.491(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.367(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(10) . ?
C13 C14 1.529(10) . ?
C14 H14 1.0000 . ?
C14 C15 1.520(11) . ?
C14 C16 1.523(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.360(10) . ?
C18 C19 1.492(10) . ?
C19 C20 1.488(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.380(11) . ?
C21 C29 1.415(11) . ?
C22 C23 1.512(11) . ?
C22 C26 1.410(11) . ?
C23 H23 1.0000 . ?
C23 C24 1.520(12) . ?
C23 C25 1.522(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.389(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(11) . ?
C29 C30 1.507(12) . ?
C30 H30 1.0000 . ?
C30 C31 1.539(12) . ?
C30 C32 1.529(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.530(11) . ?
C33 C35 1.518(10) . ?
C33 C36 1.545(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O51 C52 1.300(17) . ?
O51 C55 1.362(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.530(19) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.471(18) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.552(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
. . . . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe N1 C3 C2 7.3(8) . . . . ?
Fe N1 C3 C4 -173.2(6) . . . . ?
Fe N1 C5 C6 -94.8(7) . . . . ?
Fe N1 C5 C13 83.4(7) . . . . ?
Fe N2 C19 C18 -11.9(8) . . . . ?
Fe N2 C19 C20 168.2(6) . . . . ?
Fe N2 C21 C22 87.6(7) . . . . ?
Fe N2 C21 C29 -89.3(7) . . . . ?
Fe N3 C2 N4 168.0(6) . . . . ?
Fe N3 C2 C3 -16.9(8) . . . . ?
Fe N3 C18 C17 -169.4(6) . . . . ?
Fe N3 C18 C19 15.1(8) . . . . ?
N1 C5 C6 C7 1.3(10) . . . . ?
N1 C5 C6 C10 -179.5(6) . . . . ?
N1 C5 C13 C12 179.3(6) . . . . ?
N1 C5 C13 C14 -0.5(10) . . . . ?
N2 C21 C22 C23 -1.2(11) . . . . ?
N2 C21 C22 C26 177.6(6) . . . . ?
N2 C21 C29 C28 -178.3(6) . . . . ?
N2 C21 C29 C30 4.3(11) . . . . ?
N3 C2 C3 N1 5.2(9) . . . . ?
N3 C2 C3 C4 -174.3(7) . . . . ?
N3 C18 C19 N2 -0.8(9) . . . . ?
N3 C18 C19 C20 179.1(7) . . . . ?
N4 C1 C17 C18 -3.0(11) . . . . ?
N4 C1 C33 C34 -105.5(8) . . . . ?
N4 C1 C33 C35 14.6(11) . . . . ?
N4 C1 C33 C36 136.2(7) . . . . ?
N4 C2 C3 N1 -179.3(6) . . . . ?
N4 C2 C3 C4 1.2(10) . . . . ?
C1 N4 C2 N3 1.2(11) . . . . ?
C1 N4 C2 C3 -173.6(6) . . . . ?
C1 C17 C18 N3 1.6(11) . . . . ?
C1 C17 C18 C19 176.5(7) . . . . ?
C2 N3 C18 C17 0.9(10) . . . . ?
C2 N3 C18 C19 -174.6(6) . . . . ?
C2 N4 C1 C17 1.6(10) . . . . ?
C2 N4 C1 C33 178.1(7) . . . . ?
C3 N1 C5 C6 87.6(8) . . . . ?
C3 N1 C5 C13 -94.2(8) . . . . ?
C5 N1 C3 C2 -174.8(6) . . . . ?
C5 N1 C3 C4 4.6(11) . . . . ?
C5 C6 C7 C8 114.7(9) . . . . ?
C5 C6 C7 C9 -122.1(9) . . . . ?
C5 C6 C10 C11 0.1(11) . . . . ?
C5 C13 C14 C15 -118.7(8) . . . . ?
C5 C13 C14 C16 117.6(8) . . . . ?
C6 C5 C13 C12 -2.6(10) . . . . ?
C6 C5 C13 C14 177.6(7) . . . . ?
C6 C10 C11 C12 -2.3(11) . . . . ?
C7 C6 C10 C11 179.4(7) . . . . ?
C10 C6 C7 C8 -64.6(10) . . . . ?
C10 C6 C7 C9 58.7(11) . . . . ?
C10 C11 C12 C13 2.1(11) . . . . ?
C11 C12 C13 C5 0.3(10) . . . . ?
C11 C12 C13 C14 -179.9(7) . . . . ?
C12 C13 C14 C15 61.6(9) . . . . ?
C12 C13 C14 C16 -62.1(9) . . . . ?
C13 C5 C6 C7 -176.9(7) . . . . ?
C13 C5 C6 C10 2.4(11) . . . . ?
C17 C1 C33 C34 70.9(10) . . . . ?
C17 C1 C33 C35 -169.0(8) . . . . ?
C17 C1 C33 C36 -47.3(10) . . . . ?
C17 C18 C19 N2 -176.0(7) . . . . ?
C17 C18 C19 C20 3.9(12) . . . . ?
C18 N3 C2 N4 -2.5(11) . . . . ?
C18 N3 C2 C3 172.6(6) . . . . ?
C19 N2 C21 C22 -98.4(8) . . . . ?
C19 N2 C21 C29 84.7(9) . . . . ?
C21 N2 C19 C18 173.5(6) . . . . ?
C21 N2 C19 C20 -6.3(11) . . . . ?
C21 C22 C23 C24 98.2(9) . . . . ?
C21 C22 C23 C25 -135.4(8) . . . . ?
C21 C22 C26 C27 2.1(12) . . . . ?
C21 C29 C30 C31 -128.9(8) . . . . ?
C21 C29 C30 C32 107.5(9) . . . . ?
C22 C21 C29 C28 5.0(11) . . . . ?
C22 C21 C29 C30 -172.4(7) . . . . ?
C22 C26 C27 C28 1.7(13) . . . . ?
C23 C22 C26 C27 -179.0(8) . . . . ?
C26 C22 C23 C24 -80.7(10) . . . . ?
C26 C22 C23 C25 45.7(10) . . . . ?
C26 C27 C28 C29 -2.3(13) . . . . ?
C27 C28 C29 C21 -0.9(12) . . . . ?
C27 C28 C29 C30 176.5(8) . . . . ?
C28 C29 C30 C31 53.9(10) . . . . ?
C28 C29 C30 C32 -69.8(10) . . . . ?
C29 C21 C22 C23 175.6(7) . . . . ?
C29 C21 C22 C26 -5.5(11) . . . . ?
C33 C1 C17 C18 -179.3(7) . . . . ?
O51 C52 C53 C54 -18(3) . . . . ?
C52 O51 C55 C54 -27(2) . . . . ?
C52 C53 C54 C55 3(2) . . . . ?
C53 C54 C55 O51 12(2) . . . . ?
C55 O51 C52 C53 27(3) . . . . ?
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 -0.006 348 77 n-hexane
2 0.053 0.381 0.156 62 8 ' '
3 -0.053 0.619 0.655 62 8 ' '
4 0.329 0.947 0.822 63 8 ' '
5 0.381 0.329 -0.011 61 8 ' '
6 0.619 0.671 0.489 61 8 ' '
7 0.671 1.053 0.322 63 9 ' '
