#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:13:59 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305397 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720636.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_7720636
loop_
_publ_author_name
'Mikhailov, Artem A.'
'Gansmüller, Axel'
'Hasil, Asma'
'Pillet, Sébastien'
'Kostin, Gennadiy'
'Chastanet, Guillaume'
'Woike, Theo'
'Schaniel, Dominik'
_publ_section_title
;
 NO photoswitches: a single photoinduced linkage isomer in diamagnetic
 {MNO}⁸ complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4821
_journal_page_last               4831
_journal_paper_doi               10.1039/d6dt00116e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C18 H8 Co F12 N3 O3'
_chemical_formula_sum            'C18 H8 Co F12 N3 O3'
_chemical_formula_weight         601.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-05-06 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                94.784(4)
_cell_angle_beta                 90.250(4)
_cell_angle_gamma                93.681(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4918(4)
_cell_length_b                   8.7777(4)
_cell_length_c                   13.2804(6)
_cell_measurement_reflns_used    8587
_cell_measurement_temperature    5
_cell_measurement_theta_max      32.1760
_cell_measurement_theta_min      2.6240
_cell_volume                     984.37(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      5
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  56.00   1.00   15.00    --  -18.60  37.00  30.00   99
  2  ω    -10.00  93.00   1.00   15.00    --   19.85  67.00 -91.47  103
  3  ω     -8.00  93.00   1.00   15.00    --   19.85  57.00 -30.00  101
  4  ω     -4.00  94.00   1.00   15.00    --   19.85  37.00 120.00   98
  5  ω     -8.00  93.00   1.00   15.00    --   19.85  57.00-180.00  101
  6  ω    -11.00  94.00   1.00   15.00    --   19.85  70.00  82.69  105
  7  ω    -50.00  48.00   1.00   15.00    --  -18.60  70.00 166.97   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0465291000
_diffrn_orient_matrix_UB_12      -0.0471925000
_diffrn_orient_matrix_UB_13      0.0272174000
_diffrn_orient_matrix_UB_21      0.0450510000
_diffrn_orient_matrix_UB_22      -0.0167918000
_diffrn_orient_matrix_UB_23      -0.0439181000
_diffrn_orient_matrix_UB_31      0.0530271000
_diffrn_orient_matrix_UB_32      0.0639858000
_diffrn_orient_matrix_UB_33      0.0142560000
_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  0.0420
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20274
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.488
_diffrn_reflns_theta_min         2.333
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+0.9201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5153
_reflns_number_total             6425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00116e2.cif
_cod_data_source_block           exp_1776
_cod_depositor_comments
'Adding full bibliography for 7720636--7720637.cif.'
_cod_database_code               7720636
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C17H8CoF12N4O3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.718
_reflns_odcompleteness_completeness 99.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C11(H11), C12(H12), C15(H15), C8(H8), C7(H7), C9(H9)
;
_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 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.782
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
Co1 Co 0.27812(3) 0.57075(3) 0.24567(2) 0.00769(7) Uani 1 1 d . . . . .
F8 F 0.16652(14) 1.06562(13) 0.09392(9) 0.0113(2) Uani 1 1 d . . . . .
F6 F 0.06657(14) 1.09861(13) 0.28152(9) 0.0110(2) Uani 1 1 d . . . . .
F12 F 0.43881(14) 0.86428(13) 0.30630(8) 0.0105(2) Uani 1 1 d . . . . .
F1 F -0.04266(14) 0.66617(13) 0.12249(8) 0.0104(2) Uani 1 1 d . . . . .
F3 F -0.11276(13) 0.90005(13) 0.14988(8) 0.0109(2) Uani 1 1 d . . . . .
F10 F 0.39054(14) 1.07627(13) 0.24146(9) 0.0111(2) Uani 1 1 d . . . . .
F11 F 0.52927(13) 0.90903(13) 0.16115(9) 0.0115(2) Uani 1 1 d . . . . .
F9 F 0.34699(13) 0.94181(13) 0.01624(9) 0.0112(2) Uani 1 1 d . . . . .
F4 F -0.04556(14) 0.94390(13) 0.38128(9) 0.0111(2) Uani 1 1 d . . . . .
F2 F -0.16397(13) 0.73408(13) 0.25791(9) 0.0112(2) Uani 1 1 d . . . . .
F5 F 0.20412(14) 0.99440(13) 0.39087(8) 0.0111(2) Uani 1 1 d . . . . .
F7 F 0.10930(13) 0.84572(13) 0.01209(8) 0.0098(2) Uani 1 1 d . . . . .
O2 O 0.13957(16) 0.70718(15) 0.30572(10) 0.0087(3) Uani 1 1 d . . . . .
O3 O 0.28808(16) 0.69514(15) 0.13758(10) 0.0088(3) Uani 1 1 d . . . . .
O1 O 0.16674(18) 0.39210(16) 0.08868(11) 0.0138(3) Uani 1 1 d . . . . .
N2 N 0.29113(19) 0.46211(18) 0.36725(12) 0.0089(3) Uani 1 1 d . . . . .
N3 N 0.47608(19) 0.47995(18) 0.21416(12) 0.0086(3) Uani 1 1 d . . . . .
N1 N 0.1560(2) 0.41795(18) 0.17545(13) 0.0105(3) Uani 1 1 d . . . . .
C13 C 0.6631(2) 0.3143(2) 0.28092(14) 0.0089(3) Uani 1 1 d . . . . .
C14 C 0.7519(2) 0.3221(2) 0.19172(14) 0.0098(3) Uani 1 1 d . . . . .
H14 H 0.845219 0.268407 0.183044 0.012 Uiso 1 1 calc R U . . .
C17 C 0.5256(2) 0.3933(2) 0.28711(14) 0.0084(3) Uani 1 1 d . . . . .
C16 C 0.5641(2) 0.4895(2) 0.13159(14) 0.0099(3) Uani 1 1 d . . . . .
H16 H 0.533181 0.552430 0.081114 0.012 Uiso 1 1 calc R U . . .
C11 C 0.6059(2) 0.2198(2) 0.44608(15) 0.0105(3) Uani 1 1 d . . . . .
H11 H 0.635070 0.162661 0.500112 0.013 Uiso 1 1 calc R U . . .
C12 C 0.7019(2) 0.2279(2) 0.36441(14) 0.0102(3) Uani 1 1 d . . . . .
H12 H 0.796397 0.175475 0.362422 0.012 Uiso 1 1 calc R U . . .
C10 C 0.4609(2) 0.2968(2) 0.45162(14) 0.0089(3) Uani 1 1 d . . . . .
C15 C 0.7012(2) 0.4088(2) 0.11722(14) 0.0101(3) Uani 1 1 d . . . . .
H15 H 0.758937 0.414020 0.056340 0.012 Uiso 1 1 calc R U . . .
C5 C 0.2171(2) 0.9253(2) 0.07186(14) 0.0086(3) Uani 1 1 d . . . . .
C18 C 0.4241(2) 0.3838(2) 0.37163(14) 0.0086(3) Uani 1 1 d . . . . .
C6 C 0.4030(2) 0.9254(2) 0.21931(14) 0.0090(3) Uani 1 1 d . . . . .
C8 C 0.2156(2) 0.3711(2) 0.52580(15) 0.0109(3) Uani 1 1 d . . . . .
H8 H 0.140348 0.367759 0.578421 0.013 Uiso 1 1 calc R U . . .
C3 C 0.0842(2) 0.9674(2) 0.32502(14) 0.0094(3) Uani 1 1 d . . . . .
C1 C 0.1082(2) 0.8259(2) 0.24838(14) 0.0082(3) Uani 1 1 d . . . . .
C7 C 0.1903(2) 0.4570(2) 0.44323(15) 0.0111(4) Uani 1 1 d . . . . .
H7 H 0.098375 0.513039 0.441703 0.013 Uiso 1 1 calc R U . . .
C2 C -0.0537(2) 0.7825(2) 0.19289(14) 0.0086(3) Uani 1 1 d . . . . .
C9 C 0.3503(2) 0.2916(2) 0.53019(14) 0.0106(3) Uani 1 1 d . . . . .
H9 H 0.368291 0.233631 0.585961 0.013 Uiso 1 1 calc R U . . .
C4 C 0.2511(2) 0.8419(2) 0.16867(14) 0.0078(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
0 0 -19 0.0510
0 1 19 0.0948
11 2 4 0.0352
-12 3 -3 0.1294
2 -12 -1 0.1134
-2 12 1 0.1301
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
O2 Co1 O3 86.69(6) . . ?
O2 Co1 N2 92.44(6) . . ?
O2 Co1 N3 158.57(7) . . ?
O3 Co1 N2 171.74(7) . . ?
O3 Co1 N3 94.54(6) . . ?
N3 Co1 N2 83.30(7) . . ?
N1 Co1 O2 106.50(7) . . ?
N1 Co1 O3 93.60(7) . . ?
N1 Co1 N2 94.52(7) . . ?
N1 Co1 N3 94.79(7) . . ?
C1 O2 Co1 114.24(11) . . ?
C4 O3 Co1 110.83(11) . . ?
C18 N2 Co1 113.00(12) . . ?
C7 N2 Co1 128.68(13) . . ?
C7 N2 C18 118.32(16) . . ?
C17 N3 Co1 113.28(12) . . ?
C16 N3 Co1 128.67(13) . . ?
C16 N3 C17 118.04(16) . . ?
O1 N1 Co1 121.99(14) . . ?
C14 C13 C12 124.88(17) . . ?
C17 C13 C14 117.13(17) . . ?
C17 C13 C12 117.97(17) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.04(17) . . ?
C15 C14 H14 120.5 . . ?
N3 C17 C13 123.95(17) . . ?
N3 C17 C18 115.27(16) . . ?
C13 C17 C18 120.76(17) . . ?
N3 C16 H16 119.1 . . ?
N3 C16 C15 121.85(17) . . ?
C15 C16 H16 119.1 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 120.95(17) . . ?
C10 C11 H11 119.5 . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.49(17) . . ?
C11 C12 H12 119.3 . . ?
C18 C10 C11 117.87(17) . . ?
C18 C10 C9 116.35(17) . . ?
C9 C10 C11 125.78(17) . . ?
C14 C15 C16 119.92(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
F8 C5 C4 112.55(15) . . ?
F9 C5 F8 107.06(14) . . ?
F9 C5 C4 111.08(15) . . ?
F7 C5 F8 107.91(15) . . ?
F7 C5 F9 106.26(15) . . ?
F7 C5 C4 111.66(15) . . ?
N2 C18 C17 115.14(16) . . ?
N2 C18 C10 123.94(17) . . ?
C10 C18 C17 120.92(17) . . ?
F12 C6 C4 110.97(15) . . ?
F10 C6 F12 107.47(15) . . ?
F10 C6 C4 113.40(15) . . ?
F11 C6 F12 105.25(15) . . ?
F11 C6 F10 107.42(15) . . ?
F11 C6 C4 111.89(15) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.75(18) . . ?
F6 C3 F4 106.26(14) . . ?
F6 C3 C1 114.17(15) . . ?
F4 C3 C1 111.14(15) . . ?
F5 C3 F6 107.01(15) . . ?
F5 C3 F4 105.66(15) . . ?
F5 C3 C1 112.06(15) . . ?
O2 C1 C3 106.13(14) . . ?
O2 C1 C2 107.52(15) . . ?
O2 C1 C4 107.00(14) . . ?
C3 C1 C2 107.20(15) . . ?
C3 C1 C4 117.11(15) . . ?
C2 C1 C4 111.40(14) . . ?
N2 C7 C8 121.91(18) . . ?
N2 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
F1 C2 F3 108.73(15) . . ?
F1 C2 F2 105.58(14) . . ?
F1 C2 C1 111.44(15) . . ?
F3 C2 F2 106.28(14) . . ?
F3 C2 C1 113.42(15) . . ?
F2 C2 C1 110.96(15) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.71(17) . . ?
C8 C9 H9 120.1 . . ?
O3 C4 C5 107.67(15) . . ?
O3 C4 C6 106.93(15) . . ?
O3 C4 C1 106.41(14) . . ?
C5 C4 C1 116.77(15) . . ?
C6 C4 C5 106.65(14) . . ?
C6 C4 C1 111.95(14) . . ?
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
Co1 O2 1.8666(13) . ?
Co1 O3 1.8736(13) . ?
Co1 N2 1.9488(16) . ?
Co1 N3 1.9388(16) . ?
Co1 N1 1.8299(17) . ?
F8 C5 1.340(2) . ?
F6 C3 1.347(2) . ?
F12 C6 1.355(2) . ?
F1 C2 1.334(2) . ?
F3 C2 1.344(2) . ?
F10 C6 1.344(2) . ?
F11 C6 1.332(2) . ?
F9 C5 1.337(2) . ?
F4 C3 1.348(2) . ?
F2 C2 1.349(2) . ?
F5 C3 1.336(2) . ?
F7 C5 1.332(2) . ?
O2 C1 1.379(2) . ?
O3 C4 1.376(2) . ?
O1 N1 1.161(2) . ?
N2 C18 1.362(2) . ?
N2 C7 1.328(2) . ?
N3 C17 1.362(2) . ?
N3 C16 1.335(2) . ?
C13 C14 1.411(3) . ?
C13 C17 1.395(3) . ?
C13 C12 1.443(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(3) . ?
C17 C18 1.423(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.407(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(3) . ?
C11 C10 1.442(3) . ?
C12 H12 0.9500 . ?
C10 C18 1.404(3) . ?
C10 C9 1.408(3) . ?
C15 H15 0.9500 . ?
C5 C4 1.567(3) . ?
C6 C4 1.563(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.405(3) . ?
C8 C9 1.381(3) . ?
C3 C1 1.563(3) . ?
C1 C2 1.567(3) . ?
C1 C4 1.621(3) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
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
Co1 O2 C1 C3 -146.74(12) . . . . ?
Co1 O2 C1 C2 98.80(14) . . . . ?
Co1 O2 C1 C4 -20.98(17) . . . . ?
Co1 O3 C4 C5 -164.92(11) . . . . ?
Co1 O3 C4 C6 80.79(14) . . . . ?
Co1 O3 C4 C1 -39.01(16) . . . . ?
Co1 N2 C18 C17 -1.1(2) . . . . ?
Co1 N2 C18 C10 179.87(15) . . . . ?
Co1 N2 C7 C8 179.19(15) . . . . ?
Co1 N3 C17 C13 178.87(15) . . . . ?
Co1 N3 C17 C18 0.6(2) . . . . ?
Co1 N3 C16 C15 -176.10(14) . . . . ?
F8 C5 C4 O3 174.66(14) . . . . ?
F8 C5 C4 C6 -70.87(18) . . . . ?
F8 C5 C4 C1 55.1(2) . . . . ?
F6 C3 C1 O2 174.18(15) . . . . ?
F6 C3 C1 C2 -71.15(19) . . . . ?
F6 C3 C1 C4 54.8(2) . . . . ?
F12 C6 C4 O3 -67.25(18) . . . . ?
F12 C6 C4 C5 177.79(14) . . . . ?
F12 C6 C4 C1 48.93(19) . . . . ?
F10 C6 C4 O3 171.68(14) . . . . ?
F10 C6 C4 C5 56.72(19) . . . . ?
F10 C6 C4 C1 -72.14(18) . . . . ?
F11 C6 C4 O3 49.98(19) . . . . ?
F11 C6 C4 C5 -64.98(18) . . . . ?
F11 C6 C4 C1 166.16(14) . . . . ?
F9 C5 C4 O3 -65.32(19) . . . . ?
F9 C5 C4 C6 49.15(19) . . . . ?
F9 C5 C4 C1 175.16(14) . . . . ?
F4 C3 C1 O2 -65.65(19) . . . . ?
F4 C3 C1 C2 49.02(19) . . . . ?
F4 C3 C1 C4 175.01(14) . . . . ?
F5 C3 C1 O2 52.31(19) . . . . ?
F5 C3 C1 C2 166.99(14) . . . . ?
F5 C3 C1 C4 -67.0(2) . . . . ?
F7 C5 C4 O3 53.11(19) . . . . ?
F7 C5 C4 C6 167.57(14) . . . . ?
F7 C5 C4 C1 -66.4(2) . . . . ?
O2 Co1 O3 C4 24.15(12) . . . . ?
O2 Co1 N1 O1 119.68(16) . . . . ?
O2 C1 C2 F1 -68.93(18) . . . . ?
O2 C1 C2 F3 167.98(14) . . . . ?
O2 C1 C2 F2 48.43(19) . . . . ?
O2 C1 C4 O3 38.81(18) . . . . ?
O2 C1 C4 C5 159.00(15) . . . . ?
O2 C1 C4 C6 -77.68(18) . . . . ?
O3 Co1 O2 C1 0.73(12) . . . . ?
O3 Co1 N1 O1 32.07(16) . . . . ?
N2 Co1 O2 C1 172.51(13) . . . . ?
N2 Co1 N1 O1 -146.43(16) . . . . ?
N3 Co1 O2 C1 94.7(2) . . . . ?
N3 Co1 O3 C4 -134.40(12) . . . . ?
N3 Co1 N1 O1 -62.79(16) . . . . ?
N3 C17 C18 N2 0.4(2) . . . . ?
N3 C17 C18 C10 179.40(17) . . . . ?
N3 C16 C15 C14 -2.9(3) . . . . ?
N1 Co1 O2 C1 -92.05(13) . . . . ?
N1 Co1 O3 C4 130.49(12) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C13 C17 C18 N2 -177.98(17) . . . . ?
C13 C17 C18 C10 1.1(3) . . . . ?
C14 C13 C17 N3 -2.1(3) . . . . ?
C14 C13 C17 C18 176.08(17) . . . . ?
C14 C13 C12 C11 -176.70(19) . . . . ?
C17 N3 C16 C15 2.3(3) . . . . ?
C17 C13 C14 C15 1.4(3) . . . . ?
C17 C13 C12 C11 1.6(3) . . . . ?
C16 N3 C17 C13 0.3(3) . . . . ?
C16 N3 C17 C18 -178.03(17) . . . . ?
C11 C10 C18 N2 179.99(17) . . . . ?
C11 C10 C18 C17 1.0(3) . . . . ?
C11 C10 C9 C8 -179.96(19) . . . . ?
C12 C13 C14 C15 179.76(18) . . . . ?
C12 C13 C17 N3 179.45(17) . . . . ?
C12 C13 C17 C18 -2.4(3) . . . . ?
C12 C11 C10 C18 -1.8(3) . . . . ?
C12 C11 C10 C9 177.46(19) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C18 N2 C7 C8 -1.4(3) . . . . ?
C18 C10 C9 C8 -0.7(3) . . . . ?
C3 C1 C2 F1 177.33(14) . . . . ?
C3 C1 C2 F3 54.23(19) . . . . ?
C3 C1 C2 F2 -65.31(18) . . . . ?
C3 C1 C4 O3 157.68(15) . . . . ?
C3 C1 C4 C5 -82.1(2) . . . . ?
C3 C1 C4 C6 41.2(2) . . . . ?
C7 N2 C18 C17 179.38(17) . . . . ?
C7 N2 C18 C10 0.4(3) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C2 C1 C4 O3 -78.44(17) . . . . ?
C2 C1 C4 C5 41.8(2) . . . . ?
C2 C1 C4 C6 165.07(15) . . . . ?
C9 C10 C18 N2 0.7(3) . . . . ?
C9 C10 C18 C17 -178.29(17) . . . . ?
C9 C8 C7 N2 1.4(3) . . . . ?
C4 C1 C2 F1 48.01(19) . . . . ?
C4 C1 C2 F3 -75.09(18) . . . . ?
C4 C1 C2 F2 165.37(14) . . . . ?
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
0.0474 -0.0466 -18.9514 -0.5114 0.8352 -0.2706
-0.0220 1.0400 18.9387 0.4654 -0.8502 0.3354
11.0255 1.6716 4.0584 0.5446 0.2904 0.7495
-11.8994 3.3274 -3.1332 -0.7960 -0.4543 -0.4628
1.6944 -11.9824 -0.8275 0.6218 0.3139 -0.6886
-1.6944 11.9824 0.8275 -0.6218 -0.3139 0.6886
