#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:42:07 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716770.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_7716770
loop_
_publ_author_name
'Šagátová, Alexandra'
'Kotrle, Kamil'
'Brachňaková, Barbora'
'Havlíček, Lubomír'
'Nemec, Ivan'
'Herchel, Radovan'
'Hofbauerova, Monika'
'Halahovets, Yuriy'
'Šiffalovič, Peter'
'Čižmár, Erik'
'Fellner, Ondřej F'
'Šalitroš, Ivan'
_publ_section_title
;
 Above room temperature spin crossover in mononuclear iron(II) complexes
 featuring pyridyl-benzimidazole bidentate ligands adorned with aliphatic
 chains.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14037
_journal_page_last               14045
_journal_paper_doi               10.1039/d4dt01338g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C57 H69 Fe N9, 2(B F4), C H3 N O2'
_chemical_formula_sum            'C58 H72 B2 F8 Fe N10 O2'
_chemical_formula_weight         1170.72
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                107.3440(10)
_cell_angle_beta                 110.6770(10)
_cell_angle_gamma                103.1580(10)
_cell_formula_units_Z            1
_cell_length_a                   10.97980(10)
_cell_length_b                   11.88790(10)
_cell_length_c                   13.16240(10)
_cell_measurement_reflns_used    28274
_cell_measurement_temperature    89.9(3)
_cell_measurement_theta_max      69.3900
_cell_measurement_theta_min      3.9270
_cell_volume                     1423.71(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -28.00   0.50    1.60    --  -42.75 -44.00  22.00  160
  2  ω    -50.00  23.00   0.50    1.60    --  -42.75  44.00 174.00  146
  3  ω    -21.00  50.00   0.50    1.60    --   44.32 -44.00  22.00  142
  4  ω     30.00 110.00   0.50    1.60    --   44.32  44.00 174.00  160
  5  ω   -161.00 -81.00   0.50    9.00    --  -95.95 -44.00  22.00  160
  6  ω     83.00 163.00   0.50    9.00    --   97.51  44.00 174.00  160
  7  ω    -99.00 -19.00   0.50    1.60    --  -42.75 138.00 -90.00  160
  8  ω    -25.00  31.00   0.50    1.60    --  -42.75  11.00 -60.00  112
  9  ω   -108.00 -33.00   0.50    1.60    --  -42.75 -32.00-150.00  150
 10  ω    -99.00 -19.00   0.50    1.60    --  -42.75 138.00-120.00  160
 11  ω    -43.00 -17.00   0.50    1.60    --  -42.75 -78.00-171.13   52
 12  ω    -43.00 -16.00   0.50    1.60    --  -42.75 -82.00   7.60   54
 13  ω    -43.00 -14.00   0.50    1.60    --  -42.75 -88.00 -23.51   58
 14  ω     19.00 101.00   0.50    1.60    --   44.32-138.00-120.00  164
 15  ω    -29.00  25.00   0.50    1.60    --   44.32 -11.00  60.00  108
 16  ω     64.00 111.00   0.50    1.60    --   44.32 138.00  60.00   94
 17  ω    -20.00  49.00   0.50    1.60    --   44.32 -43.00-150.00  138
 18  ω    -22.00  66.00   0.50    1.60    --   44.32 -65.00  90.00  176
 19  ω     17.00  43.00   0.50    1.60    --   44.32  85.00 -22.63   52
 20  ω     64.00 111.00   0.50    1.60    --   44.32 138.00  90.00   94
 21  ω   -127.00 -28.00   0.50    9.00    --  -95.95 145.00 120.00  198
 22  ω   -110.00 -31.00   0.50    9.00    --  -95.95 117.00 150.00  158
 23  ω    -57.00 -29.00   0.50    9.00    --  -95.95  50.00 -60.00   56
 24  ω    -83.00 -29.00   0.50    9.00    --  -95.95  68.00  90.00  108
 25  ω   -127.00 -28.00   0.50    9.00    --  -95.95 145.00-120.00  198
 26  ω   -161.00 -86.00   0.50    9.00    --  -95.95 -33.00-150.00  150
 27  ω   -163.00 -74.00   0.50    9.00    --  -95.95 -67.00   9.38  178
 28  ω    -83.00 -29.00   0.50    9.00    --  -95.95  68.00-180.00  108
 29  ω    -57.00 -29.00   0.50    9.00    --  -95.95  50.00-120.00   56
 30  ω   -110.00 -31.00   0.50    9.00    --  -95.95 117.00  60.00  158
 31  ω   -161.00 -86.00   0.50    9.00    --  -95.95 -33.00  90.00  150
 32  ω   -162.00 -79.00   0.50    9.00    --  -95.95 -50.00  60.00  166
 33  ω   -164.00 -78.00   0.50    9.00    --  -95.95 -86.00 150.00  172
 34  ω   -163.00 -72.00   0.50    9.00    --  -95.95 -73.00 101.47  182
 35  ω     31.00  83.00   0.50    9.00    --   97.51 -68.00 -30.00  104
 36  ω     31.00  57.00   0.50    9.00    --   97.51 -50.00   0.00   52
 37  ω     75.00 164.00   0.50    9.00    --   97.51  68.00 120.00  178
 38  ω     27.00 107.00   0.50    9.00    --   97.51 -96.00-120.00  160
 39  ω     31.00  83.00   0.50    9.00    --   97.51 -68.00 120.00  104
 40  ω     29.00 126.00   0.50    9.00    --   97.51 -86.00 -30.00  194
 41  ω     31.00  83.00   0.50    9.00    --   97.51 -68.00   0.00  104
 42  ω     31.00  57.00   0.50    9.00    --   97.51 -50.00  30.00   52
 43  ω     31.00  83.00   0.50    9.00    --   97.51 -68.00-120.00  104
 44  ω     31.00  57.00   0.50    9.00    --   97.51 -50.00 -30.00   52
 45  ω     27.00 107.00   0.50    9.00    --   97.51 -96.00 120.00  160
 46  ω     84.00 168.00   0.50    9.00    --   97.51  96.00-120.00  168
 47  ω    -43.00 -15.00   0.50    1.60    --  -42.75 -85.00-137.48   56
 48  ω    -42.00 -13.00   0.50    1.60    --  -42.75 -91.00  14.28   58
 49  ω    -43.00 -14.00   0.50    1.60    --  -42.75 -86.00 171.42   58
 50  ω   -108.00 -25.00   0.50    1.60    --  -42.75 -54.00 -30.00  166
 51  ω    -43.00 -16.00   0.50    1.60    --  -42.75 -81.00 119.68   54
 52  ω     27.00 111.00   0.50    1.60    --   44.32  55.00 -82.08  168
 53  ω     20.00 113.00   0.50    1.60    --   44.32  77.00  60.00  186
 54  ω     20.00 113.00   0.50    1.60    --   44.32  77.00 150.00  186
 55  ω     20.00 113.00   0.50    1.60    --   44.32  77.00 -30.00  186
 56  ω     15.00  43.00   0.50    1.60    --   44.32  90.00-113.78   56
 57  ω     15.00  43.00   0.50    1.60    --   44.32  89.00 101.04   56
 58  ω     23.00 111.00   0.50    1.60    --   44.32  65.00 -60.00  176
 59  ω     31.00 109.00   0.50    1.60    --   44.32  43.00-120.00  156
 60  ω     20.00 113.00   0.50    1.60    --   44.32  77.00  90.00  186
 61  ω   -162.00 -74.00   0.50    9.00    --  -95.95 -68.00 -30.00  176
 62  ω   -163.00 -72.00   0.50    9.00    --  -95.95 -73.00  -9.64  182
 63  ω   -164.00 -72.00   0.50    9.00    --  -95.95 -72.00 -50.88  184
 64  ω   -162.00 -79.00   0.50    9.00    --  -95.95 -50.00 -90.00  166
 65  ω     73.00 165.00   0.50    9.00    --   97.51  77.00  30.00  184
 66  ω     73.00 165.00   0.50    9.00    --   97.51  77.00  60.00  184
 67  ω     75.00 164.00   0.50    9.00    --   97.51  68.00 150.00  178
 68  ω     73.00 165.00   0.50    9.00    --   97.51  77.00-120.00  184
 69  ω     73.00 165.00   0.50    9.00    --   97.51  77.00-150.00  184
 70  ω     73.00 165.00   0.50    9.00    --   97.51  77.00-180.00  184
 71  ω     89.00 114.00   0.50    9.00    --   94.87 139.00 157.00   50
 72  ω    -94.00 -68.00   0.50    9.00    --  -93.31 -77.00-120.00   52
 73  ω    -97.00 -71.00   0.50    9.00    --  -93.31 -73.00-128.64   52
 74  ω    -97.00 -72.00   0.50    9.00    --  -93.31 -65.00-148.87   50
 75  ω   -100.00 -69.00   0.50    9.00    --  -93.31 -77.00-150.00   62
 76  ω    -97.00 -72.00   0.50    9.00    --  -93.31 -68.00-150.00   50
 77  ω   -100.00 -74.00   0.50    9.00    --  -93.31 -59.00-150.00   52
 78  ω     76.00 102.00   0.50    9.00    --   94.87  59.00-120.00   52
 79  ω     73.00  99.00   0.50    9.00    --   94.87  68.00-120.00   52
 80  ω     70.00  96.00   0.50    9.00    --   94.87  77.00-150.00   52
 81  ω    -97.00 -72.00   0.50    6.00    --  -93.31  84.00-119.00   50
 82  ω     73.00  98.00   0.50    6.00    --   94.87  69.00-126.12   50
 83  ω     -9.00  16.00   0.50    1.50    --   45.19 -44.00  22.00   50
 84  ω    -33.00  -8.00   0.50    1.50    --    8.00 113.00 116.22   50
 85  ω    -20.00   5.00   0.50    1.50    --   16.00 103.00-123.89   50
 86  ω    -11.00  14.00   0.50    1.50    --   24.00 101.00 -79.90   50
 87  ω    -18.00   7.00   0.50    1.50    --  -28.00-101.00  42.47   50
 88  ω     -7.00  18.00   0.50    1.50    --   28.00 101.00  -2.75   50
 89  ω     -1.00  24.00   0.50    1.50    --   32.00  98.00 -62.06   50
 90  ω      0.00  25.00   0.50    1.50    --   32.00  96.00-142.35   50
 91  ω    -32.00  -6.00   0.50    1.50    --  -36.00 -93.00  21.20   52
 92  ω    -30.00  -4.00   0.50    1.50    --  -36.00 -96.00 128.37   52
 93  ω    -32.00  -6.00   0.50    1.50    --  -36.00 -93.00-103.59   52
 94  ω      5.00  30.00   0.50    1.50    --   36.00  93.00  99.03   50
 95  ω      4.00  29.00   0.50    1.50    --   36.00  95.00-120.00   50
 96  ω    -30.00  -5.00   0.50    1.50    --  -36.00 -94.00 -27.54   50
 97  ω     11.00  36.00   0.50    1.50    --   40.00  89.00-133.91   50
 98  ω    -35.00 -10.00   0.50    1.50    --  -40.00 -93.00  83.72   50
 99  ω    -37.00 -11.00   0.50    1.50    --  -40.00 -87.00-133.19   52
100  ω     15.00  40.00   0.50    1.50    --   44.00  89.00   5.78   50
101  ω     14.00  39.00   0.50    1.50    --   44.00  92.00  98.69   50
102  ω    -43.00 -17.00   0.50    1.50    --  -44.00 -86.00-156.12   52
103  ω    -41.00 -15.00   0.50    1.50    --  -44.00 -90.00 102.29   52
104  ω    -43.00 -18.00   0.50    1.50    --  -44.00 -88.00 -60.52   50
105  ω    -43.00 -17.00   0.50    1.50    --  -44.00 -82.00   3.21   52
106  ω    -53.00 -27.00   0.50    1.50    --  -48.00 -69.00  40.78   52
107  ω    -49.00 -23.00   0.50    1.50    --  -48.00 -75.00 169.87   52
108  ω    -54.00 -28.00   0.50    1.50    --  -52.00 -77.00-152.73   52
109  ω    -56.00 -30.00   0.50    1.50    --  -52.00 -74.00 154.08   52
110  ω    -54.00 -28.00   0.50    1.50    --  -52.00 -74.00-132.57   52
111  ω     29.00  55.00   0.50    1.50    --   52.00  75.00  -7.28   52
112  ω    -57.00 -31.00   0.50    1.50    --  -56.00 -77.00  16.78   52
113  ω    -58.00 -32.00   0.50    1.50    --  -56.00 -74.00 -58.36   52
114  ω    -61.00 -35.00   0.50    1.50    --  -56.00 -70.00  67.61   52
115  ω    -57.00 -32.00   0.50    1.50    --  -56.00 -74.00  38.27   50
116  ω    -63.00 -37.00   0.50    1.50    --  -60.00 -70.00 179.90   52
117  ω     35.00  61.00   0.50    1.50    --   60.00  77.00  29.98   52
118  ω    -64.00 -38.00   0.50    1.50    --  -60.00 -70.00  46.19   52
119  ω    -64.00 -38.00   0.50    1.50    --  -60.00 -70.00 132.70   52
120  ω    -62.00 -36.00   0.50    1.50    --  -60.00 -76.00  32.33   52
121  ω    -61.00 -36.00   0.50    1.50    --  -60.00 -73.00  94.05   50
122  ω     35.00  61.00   0.50    1.50    --   60.00  77.00 -53.48   52
123  ω     39.00  65.00   0.50    1.50    --   64.00  77.00  10.50   52
124  ω    -66.00 -41.00   0.50    1.50    --  -64.00 -70.00-150.38   50
125  ω   -121.00 -95.00   0.50    1.50    --  -64.00 -70.00-150.38   52
126  ω    -67.00 -41.00   0.50    1.50    --  -64.00 -76.00 -79.86   52
127  ω    -68.00 -42.00   0.50    1.50    --  -64.00 -69.00  21.22   52
128  ω    -69.00 -44.00   0.50    1.50    --  -68.00 -73.00-119.95   50
129  ω    -71.00 -45.00   0.50    1.50    --  -68.00 -77.00 126.99   52
130  ω    -71.00 -45.00   0.50    1.50    --  -68.00 -77.00-143.38   52
131  ω    -75.00 -49.00   0.50    6.00    --  -72.00 -76.00 -40.46   52
132  ω    -74.00 -48.00   0.50    6.00    --  -72.00 -73.00 -11.84   52
133  ω    -73.00 -48.00   0.50    6.00    --  -72.00 -73.00 -90.61   50
134  ω    -72.00 -47.00   0.50    6.00    --  -72.00 -75.00-177.92   50
135  ω    -72.00 -47.00   0.50    6.00    --  -72.00 -77.00-112.00   50
136  ω    -73.00 -47.00   0.50    6.00    --  -72.00 -76.00 101.45   52
137  ω    -72.00 -47.00   0.50    6.00    --  -72.00 -75.00  15.38   50
138  ω    -73.00 -47.00   0.50    6.00    --  -72.00 -76.00  68.27   52
139  ω    -77.00 -52.00   0.50    6.00    --  -76.00 -72.00 151.38   50
140  ω    -77.00 -51.00   0.50    6.00    --  -76.00 -75.00 119.91   52
141  ω    -77.00 -51.00   0.50    6.00    --  -76.00 -75.00  28.40   52
142  ω    -77.00 -51.00   0.50    6.00    --  -76.00 -76.00  48.19   52
143  ω    -77.00 -52.00   0.50    6.00    --  -76.00 -73.00  92.27   50
144  ω    -76.00 -51.00   0.50    6.00    --  -76.00 -77.00 -51.89   50
145  ω    -76.00 -51.00   0.50    6.00    --  -76.00 -76.00 178.50   50
146  ω    -81.00 -55.00   0.50    6.00    --  -80.00 -75.00 -93.15   52
147  ω    -81.00 -55.00   0.50    6.00    --  -80.00 -77.00-131.81   52
148  ω    -82.00 -56.00   0.50    6.00    --  -80.00 -74.00 112.36   52
149  ω    -80.00 -55.00   0.50    6.00    --  -80.00 -76.00 -77.12   50
150  ω    -83.00 -57.00   0.50    6.00    --  -80.00 -77.00  -4.48   52
151  ω    -85.00 -60.00   0.50    6.00    --  -84.00 -72.00 162.98   50
152  ω    -85.00 -59.00   0.50    6.00    --  -84.00 -76.00  57.96   52
153  ω    123.00 149.00   0.50    6.00    --   84.00  69.00 -39.18   52
154  ω     62.00  88.00   0.50    6.00    --   84.00  69.00 -39.18   52
155  ω    -89.00 -63.00   0.50    6.00    --  -88.00 -77.00  43.62   52
156  ω    -91.00 -65.00   0.50    6.00    --  -88.00 -74.00  90.70   52
157  ω    -91.00 -65.00   0.50    6.00    --  -88.00 -69.00 -35.33   52
158  ω    -94.00 -69.00   0.50    6.00    --  -93.31 -75.00-164.23   50
159  ω   -139.00-113.00   0.50    6.00    --  -93.31 -75.00-164.23   52
160  ω    -95.00 -69.00   0.50    6.00    --  -93.31 -77.00 150.00   52
161  ω    -93.00 -68.00   0.50    6.00    --  -93.31 -77.00  90.00   50
162  ω   -157.00-131.00   0.50    6.00    --  -93.31 -77.00  90.00   52
163  ω    -93.00 -68.00   0.50    6.00    --  -93.31 -77.00 -60.00   50
164  ω    -96.00 -71.00   0.50    6.00    --  -93.31 -68.00 -90.00   50
165  ω   -154.00-128.00   0.50    6.00    --  -93.31 -68.00 -90.00   52
166  ω    -95.00 -69.00   0.50    6.00    --  -93.31 -77.00 -30.00   52
167  ω     29.00  54.00   0.50    6.00    --   94.87 -50.00 120.00   50
168  ω     70.00  96.00   0.50    6.00    --   94.87  77.00 -90.00   52
169  ω     74.00 100.00   0.50    6.00    --   94.87  68.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42890
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.618
_diffrn_reflns_theta_min         3.946
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 4220 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0082(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         10092
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0430
_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)+(0.0780P)²+0.4282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                9694
_reflns_number_total             10092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01338g2.cif
_cod_data_source_block           05
_cod_depositor_comments
'Adding full bibliography for 7716767--7716771.cif.'
_cod_original_cell_volume        1423.71(2)
_cod_database_code               7716770
_shelx_shelxl_version_number     2014/7
_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.
;
_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.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C51(H51A,H51B), C50(H50A,H50B), C53(H53A,H53B), C52(H52A,
 H52B), C16(H16A,H16B), C14(H14A,H14B), C54(H54A,H54B), C12(H12A,H12B),
 C15(H15A,H15B), C55(H55A,H55B), C17(H17A,H17B), C31(H31A,H31B), C34(H34A,H34B),
  C33(H33A,H33B), C32(H32A,H32B), C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C10(H10), C49(H49), C28(H28), C42(H42), C39(H39), C9(H9),
 C48(H48), C20(H20), C4(H4), C3(H3), C27(H27), C29(H29), C47(H47), C23(H23),
 C30(H30), C8(H8), C46(H46), C21(H21), C22(H22), C41(H41), C40(H40), C5(H5)
2.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C18(H18A,H18B,H18C), C57(H57A,H57B,H57C), C37(H37A,H37B,
 H37C)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 0.17699(5) 0.49029(4) 0.49042(4) 0.02381(15) Uani 1 1 d . . . . .
F5 F 0.4945(3) 1.0813(3) 0.9685(3) 0.0479(7) Uani 1 1 d . . . . .
F8 F 0.3151(3) 1.1474(3) 0.9009(3) 0.0459(6) Uani 1 1 d . . . . .
F7 F 0.5327(3) 1.2919(3) 1.0302(3) 0.0560(8) Uani 1 1 d . . . . .
F2 F 0.8939(3) 1.0748(3) 0.5548(3) 0.0508(7) Uani 1 1 d . . . . .
F6 F 0.4837(3) 1.1740(3) 0.8398(3) 0.0496(7) Uani 1 1 d . . . . .
N6 N 0.2102(3) 0.4458(3) 0.6272(3) 0.0263(7) Uani 1 1 d . . . . .
N3 N 0.1374(3) 0.5228(3) 0.3455(3) 0.0262(7) Uani 1 1 d . . . . .
N1 N 0.0809(3) 0.6062(3) 0.5311(3) 0.0242(7) Uani 1 1 d . . . . .
N9 N 0.4190(3) 0.2802(3) 0.5302(3) 0.0258(7) Uani 1 1 d . . . . .
F4 F 0.6670(4) 1.0612(4) 0.4682(4) 0.0697(10) Uani 1 1 d . . . . .
N8 N -0.0275(3) 0.4937(3) 0.1708(3) 0.0292(7) Uani 1 1 d . . . . .
N4 N 0.0003(3) 0.3433(3) 0.3783(3) 0.0266(7) Uani 1 1 d . . . . .
N7 N 0.0890(3) 0.8062(3) 0.5816(3) 0.0274(7) Uani 1 1 d . . . . .
F3 F 0.7360(4) 0.9930(3) 0.6126(4) 0.0668(9) Uani 1 1 d . . . . .
N5 N 0.2867(3) 0.3852(3) 0.4646(3) 0.0256(7) Uani 1 1 d . . . . .
F1 F 0.8174(4) 1.2034(3) 0.6599(5) 0.0832(13) Uani 1 1 d . . . . .
N2 N 0.3423(3) 0.6521(3) 0.5937(3) 0.0263(7) Uani 1 1 d . . . . .
C13 C 0.1806(4) 0.9896(3) 0.5370(4) 0.0313(9) Uani 1 1 d . . . . .
H13A H 0.2123 1.0834 0.5693 0.038 Uiso 1 1 calc R U . . .
H13B H 0.2612 0.9666 0.5355 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1910(4) 0.6166(3) 0.3139(4) 0.0273(8) Uani 1 1 d . . . . .
C11 C 0.4782(4) 0.6656(4) 0.6312(4) 0.0298(8) Uani 1 1 d . . . . .
H11 H 0.5000 0.5918 0.6101 0.036 Uiso 1 1 calc R U . . .
C1 C -0.0561(4) 0.6021(4) 0.4982(4) 0.0256(8) Uani 1 1 d . . . . .
C6 C -0.0518(4) 0.7270(4) 0.5299(4) 0.0260(8) Uani 1 1 d . . . . .
C38 C 0.3301(4) 0.3359(3) 0.3794(4) 0.0264(8) Uani 1 1 d . . . . .
C26 C -0.0679(4) 0.3405(3) 0.2693(4) 0.0265(8) Uani 1 1 d . . . . .
C44 C 0.3393(4) 0.3491(3) 0.5513(4) 0.0258(8) Uani 1 1 d . . . . .
C2 C -0.1842(4) 0.5005(4) 0.4470(4) 0.0287(8) Uani 1 1 d . . . . .
H2 H -0.1892 0.4152 0.4258 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0890(4) 0.5984(4) 0.2043(4) 0.0304(9) Uani 1 1 d . . . . .
C10 C 0.5873(4) 0.7832(4) 0.6992(4) 0.0355(9) Uani 1 1 d . . . . .
H10 H 0.6818 0.7893 0.7225 0.043 Uiso 1 1 calc R U . . .
C51 C 0.6379(4) 0.3575(4) 0.7230(4) 0.0294(8) Uani 1 1 d . . . . .
H51A H 0.6005 0.4052 0.7719 0.035 Uiso 1 1 calc R U . . .
H51B H 0.7003 0.3260 0.7724 0.035 Uiso 1 1 calc R U . . .
C49 C 0.1545(4) 0.4751(4) 0.7042(4) 0.0313(9) Uani 1 1 d . . . . .
H49 H 0.0944 0.5212 0.6922 0.038 Uiso 1 1 calc R U . . .
C28 C -0.2482(4) 0.1418(4) 0.2079(4) 0.0322(9) Uani 1 1 d . . . . .
H28 H -0.3335 0.0731 0.1498 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0079(4) 0.4513(4) 0.2578(4) 0.0265(8) Uani 1 1 d . . . . .
C00Y C 0.1627(4) 0.7282(3) 0.5811(3) 0.0258(8) Uani 1 1 d . . . . .
C7 C 0.3131(4) 0.7591(4) 0.6261(4) 0.0274(8) Uani 1 1 d . . . . .
C43 C 0.4125(4) 0.2695(4) 0.4208(4) 0.0281(8) Uani 1 1 d . . . . .
C42 C 0.4691(4) 0.2047(4) 0.3527(4) 0.0318(9) Uani 1 1 d . . . . .
H42 H 0.5253 0.1600 0.3805 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3020(4) 0.3403(4) 0.2693(4) 0.0305(9) Uani 1 1 d . . . . .
H39 H 0.2464 0.3852 0.2410 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5578(4) 0.8913(4) 0.7329(4) 0.0348(9) Uani 1 1 d . . . . .
H9 H 0.6312 0.9725 0.7801 0.042 Uiso 1 1 calc R U . . .
C48 C 0.1811(4) 0.4412(4) 0.7983(4) 0.0345(9) Uani 1 1 d . . . . .
H48 H 0.1390 0.4627 0.8494 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3232(4) 0.7153(4) 0.3699(4) 0.0321(9) Uani 1 1 d . . . . .
H20 H 0.3945 0.7280 0.4437 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5140(4) 0.2422(4) 0.6134(4) 0.0286(8) Uani 1 1 d . . . . .
H50A H 0.5516 0.1878 0.5701 0.034 Uiso 1 1 calc R U . . .
H50B H 0.4597 0.1913 0.6413 0.034 Uiso 1 1 calc R U . . .
C53 C 0.8493(4) 0.5525(4) 0.8044(4) 0.0337(9) Uani 1 1 d . . . . .
H53A H 0.8154 0.5910 0.8613 0.040 Uiso 1 1 calc R U . . .
H53B H 0.9130 0.5140 0.8421 0.040 Uiso 1 1 calc R U . . .
C4 C -0.2967(4) 0.6546(4) 0.4599(4) 0.0339(9) Uani 1 1 d . . . . .
H4 H -0.3810 0.6703 0.4452 0.041 Uiso 1 1 calc R U . . .
C52 C 0.7238(4) 0.4474(4) 0.6916(4) 0.0312(8) Uani 1 1 d . . . . .
H52A H 0.6646 0.4853 0.6480 0.037 Uiso 1 1 calc R U . . .
H52B H 0.7573 0.3998 0.6386 0.037 Uiso 1 1 calc R U . . .
C3 C -0.3036(4) 0.5297(4) 0.4287(4) 0.0332(9) Uani 1 1 d . . . . .
H3 H -0.3921 0.4629 0.3940 0.040 Uiso 1 1 calc R U . . .
C27 C -0.1918(4) 0.2400(4) 0.1806(4) 0.0308(8) Uani 1 1 d . . . . .
H27 H -0.2368 0.2384 0.1036 0.037 Uiso 1 1 calc R U . . .
C29 C -0.1803(4) 0.1448(4) 0.3185(4) 0.0321(9) Uani 1 1 d . . . . .
H29 H -0.2181 0.0791 0.3383 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0152(5) 0.9427(4) 0.2083(4) 0.0365(10) Uani 1 1 d . . . . .
H16A H -0.1030 0.9468 0.2113 0.044 Uiso 1 1 calc R U . . .
H16B H -0.0305 0.8519 0.1701 0.044 Uiso 1 1 calc R U . . .
C47 C 0.2699(4) 0.3752(4) 0.8184(4) 0.0306(8) Uani 1 1 d . . . . .
H47 H 0.2905 0.3517 0.8837 0.037 Uiso 1 1 calc R U . . .
N11 N -0.0101(7) 0.2439(5) -0.0662(6) 0.0704(16) Uani 1 1 d . . . . .
O2 O 0.0703(7) 0.3533(4) -0.0205(5) 0.0923(18) Uani 1 1 d . . . . .
C23 C 0.1119(4) 0.6753(4) 0.1455(4) 0.0337(9) Uani 1 1 d . . . . .
H23 H 0.0423 0.6614 0.0702 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0634(4) 0.9330(4) 0.4090(4) 0.0341(9) Uani 1 1 d . . . . .
H14A H 0.0453 0.8416 0.3704 0.041 Uiso 1 1 calc R U . . .
H14B H -0.0237 0.9405 0.4110 0.041 Uiso 1 1 calc R U . . .
C54 C 0.9327(4) 0.6574(4) 0.7839(4) 0.0319(9) Uani 1 1 d . . . . .
H54A H 0.8738 0.7051 0.7585 0.038 Uiso 1 1 calc R U . . .
H54B H 0.9545 0.6182 0.7182 0.038 Uiso 1 1 calc R U . . .
C30 C -0.0551(4) 0.2456(4) 0.4014(4) 0.0286(8) Uani 1 1 d . . . . .
H30 H -0.0065 0.2460 0.4773 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1367(4) 0.9450(3) 0.6214(4) 0.0307(9) Uani 1 1 d . . . . .
H12A H 0.2173 0.9860 0.7021 0.037 Uiso 1 1 calc R U . . .
H12B H 0.0601 0.9728 0.6272 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1004(4) 0.9991(4) 0.3350(4) 0.0350(9) Uani 1 1 d . . . . .
H15A H 0.1182 1.0905 0.3734 0.042 Uiso 1 1 calc R U . . .
H15B H 0.1878 0.9918 0.3332 0.042 Uiso 1 1 calc R U . . .
C45 C 0.2967(4) 0.3798(3) 0.6469(4) 0.0257(8) Uani 1 1 d . . . . .
C8 C 0.4190(4) 0.8789(4) 0.6964(4) 0.0319(9) Uani 1 1 d . . . . .
H8 H 0.3961 0.9518 0.7192 0.038 Uiso 1 1 calc R U . . .
C46 C 0.3282(4) 0.3442(3) 0.7402(4) 0.0289(8) Uani 1 1 d . . . . .
H46 H 0.3892 0.2989 0.7516 0.035 Uiso 1 1 calc R U . . .
O1 O -0.1179(7) 0.2060(5) -0.0547(7) 0.103(2) Uani 1 1 d . . . . .
C55 C 1.0693(5) 0.7501(4) 0.8940(4) 0.0367(9) Uani 1 1 d . . . . .
H55A H 1.0473 0.7890 0.9597 0.044 Uiso 1 1 calc R U . . .
H55B H 1.1281 0.7022 0.9193 0.044 Uiso 1 1 calc R U . . .
C17 C 0.0122(5) 1.0069(4) 0.1304(5) 0.0436(11) Uani 1 1 d . . . . .
H17A H 0.0966 0.9989 0.1226 0.052 Uiso 1 1 calc R U . . .
H17B H 0.0307 1.0984 0.1689 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3449(5) 0.7930(4) 0.3130(4) 0.0354(9) Uani 1 1 d . . . . .
H21 H 0.4324 0.8617 0.3497 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2428(5) 0.7738(4) 0.2038(4) 0.0366(10) Uani 1 1 d . . . . .
H22 H 0.2626 0.8293 0.1678 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4387(4) 0.2095(4) 0.2438(4) 0.0350(9) Uani 1 1 d . . . . .
H41 H 0.4736 0.1657 0.1947 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3578(4) 0.2770(4) 0.2029(4) 0.0343(9) Uani 1 1 d . . . . .
H40 H 0.3410 0.2791 0.1277 0.041 Uiso 1 1 calc R U . . .
C5 C -0.1709(4) 0.7569(4) 0.5118(4) 0.0316(9) Uani 1 1 d . . . . .
H5 H -0.1664 0.8420 0.5337 0.038 Uiso 1 1 calc R U . . .
B2 B 0.4580(5) 1.1745(4) 0.9365(5) 0.0319(10) Uani 1 1 d . . . . .
C31 C -0.1644(4) 0.4561(4) 0.0681(4) 0.0372(9) Uani 1 1 d . . . . .
H31A H -0.2298 0.3775 0.0597 0.045 Uiso 1 1 calc R U . . .
H31B H -0.1516 0.4357 -0.0051 0.045 Uiso 1 1 calc R U . . .
C34 C -0.3258(6) 0.6939(5) 0.1850(5) 0.0500(12) Uani 1 1 d . . . . .
H34A H -0.3141 0.7367 0.2667 0.060 Uiso 1 1 calc R U . . .
H34B H -0.2776 0.7594 0.1654 0.060 Uiso 1 1 calc R U . . .
C33 C -0.2530(5) 0.5960(5) 0.1839(5) 0.0488(12) Uani 1 1 d . . . . .
H33A H -0.1610 0.6349 0.2558 0.059 Uiso 1 1 calc R U . . .
H33B H -0.3113 0.5215 0.1872 0.059 Uiso 1 1 calc R U . . .
C56 C 1.1531(6) 0.8552(5) 0.8746(5) 0.0504(12) Uani 1 1 d . . . . .
H56A H 1.1840 0.8183 0.8157 0.076 Uiso 1 1 calc R U . . .
H56B H 1.2352 0.9147 0.9503 0.076 Uiso 1 1 calc R U . . .
H56C H 1.0942 0.9004 0.8454 0.076 Uiso 1 1 calc R U . . .
C32 C -0.2317(5) 0.5533(5) 0.0752(5) 0.0452(11) Uani 1 1 d . . . . .
H32A H -0.1722 0.6282 0.0732 0.054 Uiso 1 1 calc R U . . .
H32B H -0.3237 0.5171 0.0038 0.054 Uiso 1 1 calc R U . . .
C18 C -0.1126(6) 0.9477(5) 0.0064(5) 0.0529(13) Uani 1 1 d . . . . .
H18A H -0.0864 0.9811 -0.0457 0.079 Uiso 1 1 calc R U . . .
H18B H -0.1917 0.9689 0.0125 0.079 Uiso 1 1 calc R U . . .
H18C H -0.1399 0.8553 -0.0272 0.079 Uiso 1 1 calc R U . . .
C35 C -0.4797(6) 0.6375(6) 0.0992(6) 0.0591(14) Uani 1 1 d . . . . .
H35A H -0.5332 0.6035 0.1372 0.071 Uiso 1 1 calc R U . . .
H35B H -0.4967 0.5656 0.0274 0.071 Uiso 1 1 calc R U . . .
B1 B 0.7785(6) 1.0841(6) 0.5740(6) 0.0476(14) Uani 1 1 d . . . . .
C57 C 0.0207(6) 0.1484(6) -0.1423(6) 0.0612(15) Uani 1 1 d . . . . .
H57A H 0.0447 0.1790 -0.1968 0.092 Uiso 1 1 calc R U . . .
H57B H -0.0618 0.0690 -0.1887 0.092 Uiso 1 1 calc R U . . .
H57C H 0.1000 0.1332 -0.0923 0.092 Uiso 1 1 calc R U . . .
C37 C -0.4951(7) 0.7610(7) -0.0291(7) 0.0744(19) Uani 1 1 d . . . . .
H37A H -0.5253 0.6813 -0.0979 0.112 Uiso 1 1 calc R U . . .
H37B H -0.3931 0.8039 0.0071 0.112 Uiso 1 1 calc R U . . .
H37C H -0.5408 0.8160 -0.0555 0.112 Uiso 1 1 calc R U . . .
C36 C -0.5350(7) 0.7332(7) 0.0604(6) 0.0662(16) Uani 1 1 d . . . . .
H36A H -0.6386 0.6994 0.0262 0.079 Uiso 1 1 calc R U . . .
H36B H -0.4984 0.8136 0.1317 0.079 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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_
_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
N6 Fe1 N3 176.14(15) . . ?
N6 Fe1 N1 96.58(13) . . ?
N6 Fe1 N4 95.93(14) . . ?
N6 Fe1 N5 80.55(14) . . ?
N6 Fe1 N2 89.94(14) . . ?
N3 Fe1 N1 85.71(13) . . ?
N3 Fe1 N2 93.51(14) . . ?
N1 Fe1 N2 80.44(13) . . ?
N4 Fe1 N3 80.79(14) . . ?
N4 Fe1 N1 93.82(13) . . ?
N4 Fe1 N2 172.25(14) . . ?
N5 Fe1 N3 97.40(14) . . ?
N5 Fe1 N1 174.76(16) . . ?
N5 Fe1 N4 90.85(13) . . ?
N5 Fe1 N2 95.13(13) . . ?
C49 N6 Fe1 125.4(3) . . ?
C49 N6 C45 117.2(4) . . ?
C45 N6 Fe1 117.4(3) . . ?
C19 N3 Fe1 138.3(3) . . ?
C25 N3 Fe1 113.5(3) . . ?
C25 N3 C19 106.3(4) . . ?
C1 N1 Fe1 138.1(3) . . ?
C00Y N1 Fe1 113.4(3) . . ?
C00Y N1 C1 106.1(3) . . ?
C44 N9 C43 106.3(3) . . ?
C44 N9 C50 128.2(3) . . ?
C43 N9 C50 124.7(3) . . ?
C24 N8 C31 122.8(4) . . ?
C25 N8 C24 106.2(3) . . ?
C25 N8 C31 130.4(3) . . ?
C26 N4 Fe1 116.3(3) . . ?
C26 N4 C30 118.3(3) . . ?
C30 N4 Fe1 125.4(3) . . ?
C6 N7 C12 123.4(3) . . ?
C00Y N7 C6 106.0(3) . . ?
C00Y N7 C12 130.5(3) . . ?
C38 N5 Fe1 138.3(3) . . ?
C44 N5 Fe1 114.8(3) . . ?
C44 N5 C38 106.9(3) . . ?
C11 N2 Fe1 126.3(3) . . ?
C11 N2 C7 117.9(3) . . ?
C7 N2 Fe1 115.8(3) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C14 C13 C12 113.8(3) . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
N3 C19 C24 108.1(3) . . ?
N3 C19 C20 131.6(4) . . ?
C24 C19 C20 120.3(4) . . ?
N2 C11 H11 118.7 . . ?
N2 C11 C10 122.5(4) . . ?
C10 C11 H11 118.7 . . ?
N1 C1 C6 108.2(3) . . ?
N1 C1 C2 131.6(3) . . ?
C2 C1 C6 120.1(3) . . ?
N7 C6 C1 106.8(3) . . ?
C5 C6 N7 130.2(4) . . ?
C5 C6 C1 123.0(4) . . ?
N5 C38 C43 107.4(4) . . ?
C39 C38 N5 131.6(4) . . ?
C39 C38 C43 121.0(3) . . ?
N4 C26 C25 111.5(3) . . ?
N4 C26 C27 122.0(4) . . ?
C27 C26 C25 126.5(4) . . ?
N9 C44 C45 130.9(4) . . ?
N5 C44 N9 111.9(3) . . ?
N5 C44 C45 117.0(3) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 H2 121.4 . . ?
N8 C24 C19 107.1(4) . . ?
N8 C24 C23 130.4(4) . . ?
C19 C24 C23 122.5(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
H51A C51 H51B 107.6 . . ?
C50 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C52 C51 C50 114.1(3) . . ?
N6 C49 H49 118.5 . . ?
N6 C49 C48 122.9(4) . . ?
C48 C49 H49 118.5 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.8(4) . . ?
N3 C25 N8 112.3(3) . . ?
N3 C25 C26 116.0(4) . . ?
N8 C25 C26 131.7(4) . . ?
N1 C00Y N7 112.8(3) . . ?
N1 C00Y C7 117.2(3) . . ?
N7 C00Y C7 129.9(3) . . ?
N2 C7 C00Y 111.1(3) . . ?
N2 C7 C8 121.7(4) . . ?
C8 C7 C00Y 127.2(3) . . ?
N9 C43 C38 107.4(3) . . ?
N9 C43 C42 131.1(4) . . ?
C38 C43 C42 121.4(4) . . ?
C43 C42 H42 121.8 . . ?
C41 C42 C43 116.5(4) . . ?
C41 C42 H42 121.8 . . ?
C38 C39 H39 121.3 . . ?
C40 C39 C38 117.5(4) . . ?
C40 C39 H39 121.3 . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.6(4) . . ?
C8 C9 H9 120.7 . . ?
C49 C48 H48 120.2 . . ?
C49 C48 C47 119.6(4) . . ?
C47 C48 H48 120.2 . . ?
C19 C20 H20 121.4 . . ?
C21 C20 C19 117.2(4) . . ?
C21 C20 H20 121.4 . . ?
N9 C50 C51 112.7(3) . . ?
N9 C50 H50A 109.1 . . ?
N9 C50 H50B 109.1 . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
H53A C53 H53B 107.6 . . ?
C52 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
C54 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
C54 C53 C52 114.6(4) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C5 C4 C3 122.3(4) . . ?
C51 C52 C53 110.4(4) . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C26 C27 C28 118.4(4) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 118.9(4) . . ?
C30 C29 H29 120.5 . . ?
H16A C16 H16B 107.5 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C15 C16 C17 115.1(4) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C48 C47 H47 120.9 . . ?
C48 C47 C46 118.3(4) . . ?
C46 C47 H47 120.9 . . ?
O2 N11 O1 125.3(5) . . ?
O2 N11 C57 117.5(5) . . ?
O1 N11 C57 117.1(5) . . ?
C24 C23 H23 122.0 . . ?
C22 C23 C24 116.1(4) . . ?
C22 C23 H23 122.0 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.2(3) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C53 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
C53 C54 C55 113.5(4) . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
N4 C30 C29 122.5(4) . . ?
N4 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N7 C12 C13 113.0(3) . . ?
N7 C12 H12A 109.0 . . ?
N7 C12 H12B 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C16 C15 C14 112.1(3) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N6 C45 C44 109.8(3) . . ?
N6 C45 C46 122.5(3) . . ?
C46 C45 C44 127.6(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C47 C46 H46 120.3 . . ?
C45 C46 C47 119.5(4) . . ?
C45 C46 H46 120.3 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 C54 113.9(4) . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.4(4) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(4) . . ?
C22 C21 H21 119.0 . . ?
C23 C22 H22 119.0 . . ?
C21 C22 C23 121.9(4) . . ?
C21 C22 H22 119.0 . . ?
C42 C41 H41 118.9 . . ?
C42 C41 C40 122.2(4) . . ?
C40 C41 H41 118.9 . . ?
C39 C40 C41 121.4(4) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C6 C5 H5 122.1 . . ?
C4 C5 C6 115.8(4) . . ?
C4 C5 H5 122.1 . . ?
F5 B2 F8 109.6(4) . . ?
F5 B2 F6 108.9(4) . . ?
F8 B2 F6 108.2(4) . . ?
F7 B2 F5 111.0(4) . . ?
F7 B2 F8 109.0(4) . . ?
F7 B2 F6 110.1(4) . . ?
N8 C31 H31A 108.4 . . ?
N8 C31 H31B 108.4 . . ?
N8 C31 C32 115.7(4) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H34A C34 H34B 107.6 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C35 C34 C33 114.4(5) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C32 C33 C34 111.8(4) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C33 C32 C31 114.1(4) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C34 C35 C36 113.4(5) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
F4 B1 F2 110.3(5) . . ?
F3 B1 F2 109.0(4) . . ?
F3 B1 F4 107.9(5) . . ?
F1 B1 F2 108.8(5) . . ?
F1 B1 F4 110.9(4) . . ?
F1 B1 F3 109.8(5) . . ?
N11 C57 H57A 109.5 . . ?
N11 C57 H57B 109.5 . . ?
N11 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C37 C36 C35 113.7(5) . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
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 N6 1.960(4) . ?
Fe1 N3 1.976(4) . ?
Fe1 N1 1.979(3) . ?
Fe1 N4 1.973(3) . ?
Fe1 N5 1.962(3) . ?
Fe1 N2 1.988(3) . ?
F5 B2 1.389(6) . ?
F8 B2 1.395(5) . ?
F7 B2 1.371(5) . ?
F2 B1 1.398(6) . ?
F6 B2 1.395(6) . ?
N6 C49 1.360(5) . ?
N6 C45 1.368(5) . ?
N3 C19 1.384(5) . ?
N3 C25 1.335(5) . ?
N1 C1 1.396(5) . ?
N1 C00Y 1.328(5) . ?
N9 C44 1.369(5) . ?
N9 C43 1.381(5) . ?
N9 C50 1.482(5) . ?
F4 B1 1.390(8) . ?
N8 C24 1.389(5) . ?
N8 C25 1.355(6) . ?
N8 C31 1.478(6) . ?
N4 C26 1.350(6) . ?
N4 C30 1.352(5) . ?
N7 C6 1.397(5) . ?
N7 C00Y 1.362(5) . ?
N7 C12 1.473(5) . ?
F3 B1 1.384(6) . ?
N5 C38 1.393(5) . ?
N5 C44 1.327(6) . ?
F1 B1 1.378(7) . ?
N2 C11 1.349(5) . ?
N2 C7 1.365(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.532(6) . ?
C13 C12 1.536(6) . ?
C19 C24 1.395(6) . ?
C19 C20 1.407(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(6) . ?
C1 C6 1.402(5) . ?
C1 C2 1.401(5) . ?
C6 C5 1.392(5) . ?
C38 C43 1.404(6) . ?
C38 C39 1.390(6) . ?
C26 C25 1.470(5) . ?
C26 C27 1.396(6) . ?
C44 C45 1.468(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(5) . ?
C24 C23 1.398(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.548(6) . ?
C51 C52 1.510(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.370(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.398(6) . ?
C28 C29 1.365(7) . ?
C00Y C7 1.455(5) . ?
C7 C8 1.391(6) . ?
C43 C42 1.408(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.374(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.527(6) . ?
C53 C54 1.523(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.394(6) . ?
C4 C5 1.388(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C3 H3 0.9500 . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.388(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.514(7) . ?
C16 C17 1.519(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.396(6) . ?
N11 O2 1.212(7) . ?
N11 O1 1.246(7) . ?
N11 C57 1.464(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.524(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.524(6) . ?
C30 H30 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C45 C46 1.373(6) . ?
C8 H8 0.9500 . ?
C46 H46 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.518(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.528(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(7) . ?
C22 H22 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.402(6) . ?
C40 H40 0.9500 . ?
C5 H5 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.504(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.553(8) . ?
C34 C35 1.505(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.490(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.538(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C36 1.489(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
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
Fe1 N6 C49 C48 179.8(3) . . . . ?
Fe1 N6 C45 C44 -3.8(4) . . . . ?
Fe1 N6 C45 C46 179.6(3) . . . . ?
Fe1 N3 C19 C24 -162.1(3) . . . . ?
Fe1 N3 C19 C20 20.1(7) . . . . ?
Fe1 N3 C25 N8 166.3(2) . . . . ?
Fe1 N3 C25 C26 -15.8(4) . . . . ?
Fe1 N1 C1 C6 -160.0(3) . . . . ?
Fe1 N1 C1 C2 22.7(7) . . . . ?
Fe1 N1 C00Y N7 164.7(3) . . . . ?
Fe1 N1 C00Y C7 -15.2(5) . . . . ?
Fe1 N4 C26 C25 0.3(4) . . . . ?
Fe1 N4 C26 C27 178.1(3) . . . . ?
Fe1 N4 C30 C29 179.9(3) . . . . ?
Fe1 N5 C38 C43 178.3(3) . . . . ?
Fe1 N5 C38 C39 -3.8(7) . . . . ?
Fe1 N5 C44 N9 -177.7(2) . . . . ?
Fe1 N5 C44 C45 6.4(4) . . . . ?
Fe1 N2 C11 C10 177.2(3) . . . . ?
Fe1 N2 C7 C00Y 3.1(4) . . . . ?
Fe1 N2 C7 C8 -178.8(3) . . . . ?
N6 C49 C48 C47 0.8(6) . . . . ?
N6 C45 C46 C47 0.4(6) . . . . ?
N3 C19 C24 N8 0.7(4) . . . . ?
N3 C19 C24 C23 -178.0(3) . . . . ?
N3 C19 C20 C21 178.8(4) . . . . ?
N1 C1 C6 N7 0.3(4) . . . . ?
N1 C1 C6 C5 -178.5(4) . . . . ?
N1 C1 C2 C3 177.9(4) . . . . ?
N1 C00Y C7 N2 8.0(5) . . . . ?
N1 C00Y C7 C8 -169.9(4) . . . . ?
N9 C44 C45 N6 -176.7(4) . . . . ?
N9 C44 C45 C46 -0.3(6) . . . . ?
N9 C43 C42 C41 177.7(4) . . . . ?
N8 C24 C23 C22 -179.5(4) . . . . ?
N8 C31 C32 C33 -56.3(5) . . . . ?
N4 C26 C25 N3 10.2(4) . . . . ?
N4 C26 C25 N8 -172.3(4) . . . . ?
N4 C26 C27 C28 2.0(5) . . . . ?
N7 C6 C5 C4 -178.4(4) . . . . ?
N7 C00Y C7 N2 -171.9(4) . . . . ?
N7 C00Y C7 C8 10.2(7) . . . . ?
N5 C38 C43 N9 -0.5(4) . . . . ?
N5 C38 C43 C42 178.0(3) . . . . ?
N5 C38 C39 C40 -177.6(4) . . . . ?
N5 C44 C45 N6 -1.7(5) . . . . ?
N5 C44 C45 C46 174.6(4) . . . . ?
N2 C11 C10 C9 1.4(7) . . . . ?
N2 C7 C8 C9 1.4(7) . . . . ?
C13 C14 C15 C16 179.8(3) . . . . ?
C19 N3 C25 N8 -0.9(4) . . . . ?
C19 N3 C25 C26 177.1(3) . . . . ?
C19 C24 C23 C22 -1.1(6) . . . . ?
C19 C20 C21 C22 -1.5(6) . . . . ?
C11 N2 C7 C00Y -178.7(4) . . . . ?
C11 N2 C7 C8 -0.6(6) . . . . ?
C11 C10 C9 C8 -0.6(7) . . . . ?
C1 N1 C00Y N7 -1.3(5) . . . . ?
C1 N1 C00Y C7 178.8(3) . . . . ?
C1 C6 C5 C4 0.1(6) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C6 N7 C00Y N1 1.5(5) . . . . ?
C6 N7 C00Y C7 -178.6(4) . . . . ?
C6 N7 C12 C13 -105.2(4) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
C38 N5 C44 N9 1.5(4) . . . . ?
C38 N5 C44 C45 -174.4(3) . . . . ?
C38 C43 C42 C41 -0.3(6) . . . . ?
C38 C39 C40 C41 0.6(6) . . . . ?
C26 N4 C30 C29 -1.5(5) . . . . ?
C44 N9 C43 C38 1.3(4) . . . . ?
C44 N9 C43 C42 -176.9(4) . . . . ?
C44 N9 C50 C51 -62.7(5) . . . . ?
C44 N5 C38 C43 -0.6(4) . . . . ?
C44 N5 C38 C39 177.4(4) . . . . ?
C44 C45 C46 C47 -175.5(4) . . . . ?
C2 C1 C6 N7 178.0(4) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
C24 N8 C25 N3 1.3(4) . . . . ?
C24 N8 C25 C26 -176.2(4) . . . . ?
C24 N8 C31 C32 -60.3(5) . . . . ?
C24 C19 C20 C21 1.2(6) . . . . ?
C24 C23 C22 C21 0.9(6) . . . . ?
C10 C9 C8 C7 -0.7(7) . . . . ?
C49 N6 C45 C44 176.2(3) . . . . ?
C49 N6 C45 C46 -0.4(5) . . . . ?
C49 C48 C47 C46 -0.7(6) . . . . ?
C28 C29 C30 N4 2.1(6) . . . . ?
C25 N3 C19 C24 0.0(4) . . . . ?
C25 N3 C19 C20 -177.7(4) . . . . ?
C25 N8 C24 C19 -1.2(4) . . . . ?
C25 N8 C24 C23 177.4(4) . . . . ?
C25 N8 C31 C32 109.8(5) . . . . ?
C25 C26 C27 C28 179.4(3) . . . . ?
C00Y N1 C1 C6 0.6(4) . . . . ?
C00Y N1 C1 C2 -176.8(4) . . . . ?
C00Y N7 C6 C1 -1.0(4) . . . . ?
C00Y N7 C6 C5 177.6(4) . . . . ?
C00Y N7 C12 C13 72.0(5) . . . . ?
C00Y C7 C8 C9 179.1(4) . . . . ?
C7 N2 C11 C10 -0.8(6) . . . . ?
C43 N9 C44 N5 -1.8(4) . . . . ?
C43 N9 C44 C45 173.4(4) . . . . ?
C43 N9 C50 C51 105.9(4) . . . . ?
C43 C38 C39 C40 0.1(5) . . . . ?
C43 C42 C41 C40 1.1(6) . . . . ?
C42 C41 C40 C39 -1.3(6) . . . . ?
C39 C38 C43 N9 -178.7(3) . . . . ?
C39 C38 C43 C42 -0.2(6) . . . . ?
C48 C47 C46 C45 0.1(6) . . . . ?
C20 C19 C24 N8 178.8(3) . . . . ?
C20 C19 C24 C23 0.0(6) . . . . ?
C20 C21 C22 C23 0.4(7) . . . . ?
C50 N9 C44 N5 168.5(3) . . . . ?
C50 N9 C44 C45 -16.3(6) . . . . ?
C50 N9 C43 C38 -169.4(3) . . . . ?
C50 N9 C43 C42 12.3(6) . . . . ?
C50 C51 C52 C53 -175.9(3) . . . . ?
C53 C54 C55 C56 -179.9(4) . . . . ?
C52 C51 C50 N9 -55.2(4) . . . . ?
C52 C53 C54 C55 -171.3(3) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C27 C26 C25 N3 -167.4(3) . . . . ?
C27 C26 C25 N8 10.0(6) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C29 C28 C27 C26 -1.3(6) . . . . ?
C14 C13 C12 N7 59.1(4) . . . . ?
C54 C53 C52 C51 -172.8(3) . . . . ?
C30 N4 C26 C25 -178.4(3) . . . . ?
C30 N4 C26 C27 -0.6(5) . . . . ?
C12 N7 C6 C1 176.7(4) . . . . ?
C12 N7 C6 C5 -4.6(7) . . . . ?
C12 N7 C00Y N1 -176.1(4) . . . . ?
C12 N7 C00Y C7 3.9(7) . . . . ?
C12 C13 C14 C15 168.3(3) . . . . ?
C15 C16 C17 C18 -177.4(4) . . . . ?
C45 N6 C49 C48 -0.2(6) . . . . ?
C17 C16 C15 C14 178.0(4) . . . . ?
C5 C4 C3 C2 -0.5(7) . . . . ?
C31 N8 C24 C19 170.9(4) . . . . ?
C31 N8 C24 C23 -10.5(6) . . . . ?
C31 N8 C25 N3 -170.0(4) . . . . ?
C31 N8 C25 C26 12.5(7) . . . . ?
C34 C33 C32 C31 -178.7(4) . . . . ?
C34 C35 C36 C37 76.2(7) . . . . ?
C33 C34 C35 C36 -154.9(5) . . . . ?
C35 C34 C33 C32 73.9(6) . . . . ?
