#------------------------------------------------------------------------------
#$Date: 2025-10-28 10:29:18 +0200 (Tue, 28 Oct 2025) $
#$Revision: 303011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/60/1576077.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_1576077
loop_
_publ_author_name
'Fukui, Tomoya'
'Tsuchiya, Masahiro'
'Mita, Naoya'
'Fukushima, Takanori'
_publ_section_title
;
 Wrapping a single crystal spin-crossover complex with a single crystal
 non-spin-crossover complex to modulate the spin-transition temperature
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC04311E
_journal_year                    2025
_chemical_formula_moiety         'C24 H18 Co N10 O4, 2(B F4)'
_chemical_formula_sum            'C24 H18 B2 Co F8 N10 O4'
_chemical_formula_weight         743.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-19
_audit_creation_method
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-12-06 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.44377(6)
_cell_length_b                   10.53198(5)
_cell_length_c                   16.45174(7)
_cell_measurement_reflns_used    52627
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      74.6630
_cell_measurement_theta_min      2.6750
_cell_volume                     2849.20(2)
_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-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  81.00   0.50    0.05    --   66.00  77.00 130.05   88
  2  ω     32.00  57.00   0.50    0.05    --   58.00  77.00  -2.33   50
  3  ω     43.00  77.00   0.50    0.05    --   70.00  77.00 -16.59   68
  4  ω     41.00  66.00   0.50    0.05    --   70.00  77.00 -38.56   50
  5  ω     34.00  61.00   0.50    0.05    --   62.00  77.00-125.28   54
  6  ω     87.00 113.00   0.50    0.05    --   54.00  76.00-167.35   52
  7  ω    110.00 136.00   0.50    0.05    --   62.00  77.00-125.28   52
  8  ω     26.00  73.00   0.50    0.05    --   54.00  76.00-167.35   94
  9  ω     35.00  61.00   0.50    0.05    --   62.00  76.00  47.40   52
 10  ω     34.00  63.00   0.50    0.05    --   62.00  76.00  35.41   58
 11  ω     43.00  69.00   0.50    0.05    --   70.00  76.00  68.45   52
 12  ω     41.00  67.00   0.50    0.05    --   70.00  77.00 158.79   52
 13  ω     30.00  73.00   0.50    0.05    --   58.00  75.00 112.67   86
 14  ω     20.00 116.00   0.50    0.05    --   41.66  57.00   0.00  192
 15  ω   -107.00 -25.00   0.50    0.05    --  -41.66 147.00 133.00  164
 16  ω   -127.00 -49.00   0.50    0.14    -- -102.00 147.00 133.00  156
 17  ω   -110.00 -27.00   0.50    0.14    -- -102.00 124.00 -32.00  166
 18  ω   -122.00 -32.00   0.50    0.14    -- -102.00 139.00-147.35  180
 19  ω    -95.00 -13.00   0.50    0.05    --  -41.66 124.00 -32.00  164
 20  ω     16.00  41.00   0.50    0.05    --   46.00  81.00 155.30   50
 21  ω     14.00  39.00   0.50    0.05    --   50.00  92.00  51.04   50
 22  ω     14.00  39.00   0.50    0.05    --   50.00  92.00 -85.80   50
 23  ω     15.00  40.00   0.50    0.05    --   50.00  91.00-160.15   50
 24  ω      5.00  30.00   0.50    0.05    --   42.00  94.00 -45.28   50
 25  ω     14.00  39.00   0.50    0.05    --   46.00  84.00-128.91   50
 26  ω     16.00  41.00   0.50    0.05    --   50.00  89.00 -23.91   50
 27  ω      1.00  33.00   0.50    0.05    --   38.00  94.00  53.91   64
 28  ω     16.00  41.00   0.50    0.05    --   50.00  89.00  97.05   50
 29  ω     63.00 168.00   0.50    0.14    --  105.53 147.00 133.00  210
 30  ω     79.00 178.00   0.50    0.14    --  105.53 124.00 -32.00  198
 31  ω     31.00 134.00   0.50    0.14    --  105.53 -77.00  60.00  206
 32  ω     31.00  72.00   0.50    0.14    --  105.53 -61.00 -60.00   82
 33  ω     39.00  87.00   0.50    0.14    --  105.53 -94.00   0.00   96
 34  ω     31.00 128.00   0.50    0.14    --  105.53-147.00  82.00  194
 35  ω     30.00 109.00   0.50    0.05    --   41.66-147.00  82.00  158
 36  ω     47.00 105.00   0.50    0.14    --  105.53 -94.00  60.00  116
 37  ω     32.00 106.00   0.50    0.14    --  105.53 -94.00 -90.00  148
 38  ω     31.00 111.00   0.50    0.14    --  105.53-124.00-111.00  160
 39  ω     47.00  89.00   0.50    0.14    --  105.53-125.00-180.00   84
 40  ω     17.00  95.00   0.50    0.05    --   41.66-124.00-111.00  156
 41  ω   -115.00 -13.00   0.50    0.05    --  -41.66 -77.00 -90.00  204
 42  ω   -119.00 -18.00   0.50    0.05    --  -41.66 -37.00 120.00  202
 43  ω   -119.00 -18.00   0.50    0.05    --  -41.66 -37.00   0.00  202
 44  ω   -115.00 -19.00   0.50    0.05    --  -41.66 -57.00 -30.00  192
 45  ω   -115.00 -19.00   0.50    0.05    --  -41.66 -57.00-180.00  192
 46  ω   -119.00 -18.00   0.50    0.05    --  -41.66 -37.00 -90.00  202
 47  ω    -66.00 -41.00   0.50    0.05    --  -70.00 -77.00   3.97   50
 48  ω    -79.00 -53.00   0.50    0.14    --  -82.00 -77.00  -1.91   52
 49  ω    -95.00 -66.00   0.50    0.14    --  -94.00 -77.00 -87.91   58
 50  ω    -77.00 -49.00   0.50    0.14    --  -78.00 -77.00-155.52   56
 51  ω    -95.00 -69.00   0.50    0.14    --  -98.00 -77.00-144.75   52
 52  ω   -152.00-127.00   0.50    0.14    --  -98.00 -77.00-144.75   50
 53  ω   -175.00 -73.00   0.50    0.14    -- -102.00 -77.00 -60.00  204
 54  ω   -153.00 -74.00   0.50    0.14    -- -102.00 -77.00 -90.00  158
 55  ω   -174.00 -73.00   0.50    0.14    -- -102.00 -77.00  -4.30  202
 56  ω   -174.00 -73.00   0.50    0.14    -- -102.00 -77.00 -43.05  202
 57  ω   -144.00-119.00   0.50    0.05    --  -70.00 -77.00   3.97   50
 58  ω   -170.00 -73.00   0.50    0.14    -- -102.00 -77.00  90.00  194
 59  ω   -168.00 -73.00   0.50    0.14    -- -102.00 -77.00 150.00  190
 60  ω    -71.00 -45.00   0.50    0.14    --  -74.00 -77.00 172.63   52
 61  ω   -120.00 -75.00   0.50    0.14    -- -102.00 -77.00 120.00   90
 62  ω    -85.00 -49.00   0.50    0.14    --  -78.00 -76.00  83.38   72
 63  ω    -75.00 -49.00   0.50    0.14    --  -78.00 -76.00  64.61   52
 64  ω   -119.00 -75.00   0.50    0.14    -- -102.00 -76.00  37.26   88
 65  ω   -173.00-126.00   0.50    0.14    -- -102.00 -76.00  37.26   94
 66  ω   -175.00 -73.00   0.50    0.14    -- -102.00 -77.00-120.00  204
 67  ω    -71.00 -45.00   0.50    0.14    --  -74.00 -76.00-114.70   52
 68  ω    -73.00 -47.00   0.50    0.14    --  -74.00 -76.00-134.69   52
 69  ω    -75.00 -49.00   0.50    0.14    --  -78.00 -76.00-167.22   52
 70  ω    -83.00 -57.00   0.50    0.14    --  -86.00 -76.00-131.28   52
 71  ω   -173.00 -77.00   0.50    0.14    -- -102.00 -76.00-171.99  192
 72  ω    -98.00 -66.00   0.50    0.14    --  -94.00 -76.00   5.98   64
 73  ω    -89.00 -61.00   0.50    0.14    --  -90.00 -76.00  32.06   56
 74  ω   -163.00 -94.00   0.50    0.14    --  -90.00 -76.00  32.06  138
 75  ω   -153.00-127.00   0.50    0.14    --  -94.00 -76.00   5.98   52
 76  ω   -174.00 -73.00   0.50    0.14    -- -102.00 -76.00 102.36  202
 77  ω    -83.00 -57.00   0.50    0.14    --  -86.00 -76.00 177.60   52
 78  ω   -123.00 -63.00   0.50    0.14    --  -90.00 -75.00 105.54  120
 79  ω    -80.00 -54.00   0.50    0.14    --  -82.00 -75.00 -17.13   52
 80  ω    -84.00 -58.00   0.50    0.14    --  -86.00 -74.00  63.30   52
 81  ω    -80.00 -54.00   0.50    0.14    --  -82.00 -74.00 -45.56   52
 82  ω    -91.00 -50.00   0.50    0.14    --  -78.00 -74.00 -94.90   82
 83  ω   -152.00 -96.00   0.50    0.14    --  -78.00 -74.00 -94.90  112
 84  ω   -163.00 -76.00   0.50    0.14    -- -102.00 -75.00-103.69  174
 85  ω   -129.00 -55.00   0.50    0.14    --  -82.00 -73.00 -78.81  148
 86  ω    -93.00 -67.00   0.50    0.14    --  -94.00 -73.00 -42.24   52
 87  ω    -84.00 -58.00   0.50    0.14    --  -86.00 -74.00 -29.79   52
 88  ω    -93.00 -59.00   0.50    0.14    --  -86.00 -72.00-117.80   68
 89  ω    -81.00 -54.00   0.50    0.14    --  -82.00 -74.00 114.38   54
 90  ω    -88.00 -62.00   0.50    0.14    --  -90.00 -74.00 138.25   52
 91  ω    -87.00 -61.00   0.50    0.14    --  -86.00 -73.00 141.67   52
 92  ω    -88.00 -63.00   0.50    0.14    --  -90.00 -72.00 159.44   50
 93  ω   -168.00 -68.00   0.50    0.14    --  -94.00 -72.00 176.53  200
 94  ω   -161.00-135.00   0.50    0.14    --  -98.00 -71.00 123.90   52
 95  ω   -112.00 -71.00   0.50    0.14    --  -98.00 -71.00 123.90   82
 96  ω    -94.00 -68.00   0.50    0.14    --  -94.00 -69.00  47.78   52
 97  ω    -93.00 -63.00   0.50    0.14    --  -90.00 -72.00 -90.25   60
 98  ω    -70.00 -39.00   0.50    0.05    --  -66.00 -72.00-116.94   62
 99  ω    -73.00 -40.00   0.50    0.05    --  -66.00 -72.00 -96.88   66
100  ω   -172.00 -76.00   0.50    0.14    -- -102.00 -70.00 -22.10  192
101  ω   -175.00 -78.00   0.50    0.14    -- -102.00 -67.00  63.23  194
102  ω   -121.00 -69.00   0.50    0.14    --  -94.00 -68.00 152.54  104
103  ω   -155.00-126.00   0.50    0.14    --  -94.00 -68.00 152.54   58
104  ω   -115.00 -59.00   0.50    0.05    --  -41.66-147.00  82.00  112
105  ω   -167.00 -59.00   0.50    0.14    -- -102.00-147.00  82.00  216
106  ω   -175.00 -75.00   0.50    0.14    -- -102.00-124.00-111.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0493300000
_diffrn_orient_matrix_UB_12      0.1158023000
_diffrn_orient_matrix_UB_13      -0.0289686000
_diffrn_orient_matrix_UB_21      0.0094699000
_diffrn_orient_matrix_UB_22      0.0443468000
_diffrn_orient_matrix_UB_23      0.0887187000
_diffrn_orient_matrix_UB_31      0.0791066000
_diffrn_orient_matrix_UB_32      -0.0775740000
_diffrn_orient_matrix_UB_33      0.0074464000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0084
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            96651
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.740
_diffrn_reflns_theta_min         4.987
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_exptl_absorpt_coefficient_mu    5.697
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2873
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0382
_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)+(0.0505P)²+3.6211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2825
_reflns_number_total             2873
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc04311e2.cif
_cod_data_source_block           Cocdpp_93K
_cod_database_code               1576077
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C24 H18 O4 N10 B2 F8 Co'
_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   0.659
_shelx_estimated_absorpt_t_min   0.248
_olex2_refinement_description
;
1. Restrained distances
 H1-O1
 0.82 with sigma of 0.02
 H2-O2
 0.82 with sigma of 0.02
2. Others
 Fixed Sof: H1(0.5) H2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11)
;
_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 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.893
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.500000 0.65360(4) 0.750000 0.01219(14) Uani 1 2 d S T P . .
O1 O 0.08110(9) 0.75811(16) 0.74171(9) 0.0229(3) Uani 1 1 d D . . . .
O2 O 0.07993(9) 0.55050(15) 0.77070(11) 0.0267(3) Uani 1 1 d D . . . .
N1 N 0.46335(9) 0.79462(15) 0.66361(10) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.38055(9) 0.81182(16) 0.65960(10) 0.0156(3) Uani 1 1 d . . . . .
N3 N 0.37332(11) 0.65410(15) 0.75431(9) 0.0149(4) Uani 1 1 d . . . . .
N4 N 0.38651(9) 0.50017(16) 0.85051(10) 0.0160(3) Uani 1 1 d . . . . .
N5 N 0.46908(9) 0.51589(15) 0.84030(10) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.49379(11) 0.8798(2) 0.61275(14) 0.0210(4) Uani 1 1 d . . . . .
H1A H 0.550183 0.890409 0.602195 0.025 Uiso 1 1 calc R U . . .
C2 C 0.43212(12) 0.9524(2) 0.57646(13) 0.0243(5) Uani 1 1 d . . . . .
H2A H 0.438621 1.019426 0.538380 0.029 Uiso 1 1 calc R U . . .
C3 C 0.36079(12) 0.9066(2) 0.60727(13) 0.0208(4) Uani 1 1 d . . . . .
H3 H 0.307571 0.935458 0.594523 0.025 Uiso 1 1 calc R U . . .
C4 C 0.33116(11) 0.73564(18) 0.70872(11) 0.0147(4) Uani 1 1 d . . . . .
C5 C 0.24723(11) 0.74254(18) 0.71032(11) 0.0160(4) Uani 1 1 d . . . . .
H5 H 0.218365 0.804492 0.679840 0.019 Uiso 1 1 calc R U . . .
C6 C 0.20717(13) 0.65430(18) 0.75875(12) 0.0161(4) Uani 1 1 d . . . . .
C7 C 0.24944(11) 0.56654(18) 0.80589(12) 0.0167(4) Uani 1 1 d . . . . .
H7 H 0.222173 0.504963 0.838100 0.020 Uiso 1 1 calc R U . . .
C8 C 0.33381(11) 0.57410(18) 0.80316(12) 0.0152(4) Uani 1 1 d . . . . .
C9 C 0.37007(12) 0.4137(2) 0.90941(13) 0.0213(4) Uani 1 1 d . . . . .
H9 H 0.317721 0.388144 0.927533 0.026 Uiso 1 1 calc R U . . .
C10 C 0.44324(13) 0.3704(2) 0.93777(13) 0.0219(4) Uani 1 1 d . . . . .
H10 H 0.452079 0.308481 0.978817 0.026 Uiso 1 1 calc R U . . .
C11 C 0.50243(11) 0.4368(2) 0.89338(14) 0.0192(4) Uani 1 1 d . . . . .
H11 H 0.559370 0.426278 0.900489 0.023 Uiso 1 1 calc R U . . .
C12 C 0.11584(13) 0.65442(18) 0.75718(11) 0.0161(4) Uani 1 1 d . . . . .
F1 F 0.21565(13) 0.86054(15) 0.49029(12) 0.0623(6) Uani 1 1 d . . . . .
F2 F 0.23552(11) 0.66281(14) 0.53852(9) 0.0425(4) Uani 1 1 d . . . . .
F3 F 0.18236(7) 0.69013(14) 0.41261(8) 0.0305(3) Uani 1 1 d . . . . .
F4 F 0.10823(10) 0.73823(19) 0.52485(12) 0.0600(5) Uani 1 1 d . . . . .
B1 B 0.18533(14) 0.7400(2) 0.49169(16) 0.0239(5) Uani 1 1 d . . . . .
H1 H 0.0325(13) 0.765(6) 0.746(4) 0.05(2) Uiso 0.5 1 d D . P . .
H2 H 0.0310(14) 0.555(6) 0.764(5) 0.06(2) Uiso 0.5 1 d D . P . .
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'
Co Co -2.3653 3.6143 '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'
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
1 -7 0 0.0436
-1 -7 1 0.0468
-6 -5 6 0.0919
-8 -4 -1 0.0384
9 -4 0 0.0493
9 -4 1 0.0486
-9 -4 1 0.0413
-10 -1 4 0.0718
10 -1 -2 0.0853
1 0 -11 0.1816
-10 3 0 0.0530
3 3 9 0.1237
-9 4 -1 0.0451
6 6 0 0.0363
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
N1 Co1 N1 92.22(9) 3_656 . ?
N3 Co1 N1 74.91(6) . . ?
N3 Co1 N1 104.88(6) 3_656 . ?
N3 Co1 N1 74.91(6) 3_656 3_656 ?
N3 Co1 N1 104.88(6) . 3_656 ?
N3 Co1 N3 179.71(9) 3_656 . ?
N3 Co1 N5 74.95(6) . . ?
N3 Co1 N5 105.25(6) . 3_656 ?
N3 Co1 N5 105.25(6) 3_656 . ?
N3 Co1 N5 74.95(6) 3_656 3_656 ?
N5 Co1 N1 149.84(6) . . ?
N5 Co1 N1 149.84(6) 3_656 3_656 ?
N5 Co1 N1 94.37(6) 3_656 . ?
N5 Co1 N1 94.37(6) . 3_656 ?
N5 Co1 N5 94.55(9) . 3_656 ?
N2 N1 Co1 113.68(12) . . ?
C1 N1 Co1 141.46(13) . . ?
C1 N1 N2 104.74(15) . . ?
N1 N2 C4 118.14(15) . . ?
C3 N2 N1 111.36(15) . . ?
C3 N2 C4 130.47(16) . . ?
C4 N3 Co1 120.12(13) . . ?
C8 N3 Co1 120.39(13) . . ?
C8 N3 C4 119.49(18) . . ?
N5 N4 C8 118.34(15) . . ?
C9 N4 N5 111.35(15) . . ?
C9 N4 C8 130.28(16) . . ?
N4 N5 Co1 113.62(11) . . ?
C11 N5 Co1 141.80(13) . . ?
C11 N5 N4 104.58(15) . . ?
N1 C1 C2 111.38(17) . . ?
C3 C2 C1 105.68(18) . . ?
N2 C3 C2 106.83(17) . . ?
N3 C4 N2 113.09(16) . . ?
N3 C4 C5 122.81(18) . . ?
C5 C4 N2 124.10(17) . . ?
C4 C5 C6 116.68(18) . . ?
C5 C6 C7 121.76(19) . . ?
C5 C6 C12 117.61(18) . . ?
C7 C6 C12 120.62(18) . . ?
C8 C7 C6 116.24(18) . . ?
N3 C8 N4 112.63(16) . . ?
N3 C8 C7 122.82(18) . . ?
C7 C8 N4 124.56(17) . . ?
N4 C9 C10 106.97(17) . . ?
C9 C10 C11 105.45(18) . . ?
N5 C11 C10 111.65(17) . . ?
O1 C12 O2 125.1(2) . . ?
O1 C12 C6 117.26(18) . . ?
O2 C12 C6 117.62(18) . . ?
F1 B1 F2 109.66(19) . . ?
F1 B1 F3 110.2(2) . . ?
F1 B1 F4 110.8(2) . . ?
F2 B1 F3 108.37(18) . . ?
F4 B1 F2 108.6(2) . . ?
F4 B1 F3 109.22(19) . . ?
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 N1 2.1421(16) . ?
Co1 N1 2.1421(17) 3_656 ?
Co1 N3 2.0842(18) 3_656 ?
Co1 N3 2.0842(18) . ?
Co1 N5 2.1376(16) 3_656 ?
Co1 N5 2.1376(16) . ?
O1 C12 1.258(3) . ?
O2 C12 1.263(3) . ?
N1 N2 1.375(2) . ?
N1 C1 1.325(3) . ?
N2 C3 1.357(3) . ?
N2 C4 1.399(2) . ?
N3 C4 1.334(2) . ?
N3 C8 1.333(2) . ?
N4 N5 1.378(2) . ?
N4 C8 1.402(2) . ?
N4 C9 1.357(3) . ?
N5 C11 1.326(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.366(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.393(3) . ?
C6 C12 1.502(3) . ?
C7 C8 1.390(3) . ?
C9 C10 1.369(3) . ?
C10 C11 1.403(3) . ?
F1 B1 1.364(3) . ?
F2 B1 1.391(3) . ?
F3 B1 1.404(3) . ?
F4 B1 1.380(3) . ?
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
1.0854 -6.8007 -0.1170 -0.7306 -0.3017 0.6125
-1.3303 -6.7719 0.6249 -0.8679 -0.2575 0.4247
-5.8111 -4.5242 5.5078 -0.9701 0.2330 -0.0677
-8.3257 -4.2240 -1.0610 -0.8691 -0.3603 -0.3388
8.7128 -3.9452 -0.1196 -0.0236 -0.1031 0.9944
8.9625 -3.6633 0.9111 -0.0085 0.0033 1.0000
-9.0903 -3.5377 0.8878 -0.8838 -0.1642 -0.4381
-9.7471 -1.3958 3.7645 -0.7515 0.1798 -0.6347
10.4086 -0.6757 -2.1051 0.4962 -0.1182 0.8601
1.2339 0.1242 -10.6076 0.3825 -0.9239 0.0090
-9.8728 2.5873 0.2763 -0.1954 0.0458 -0.9797
3.0781 2.9783 9.1068 0.2329 0.9692 0.0803
-8.9310 3.7240 -0.5470 0.0065 0.0320 -0.9995
6.1088 5.6045 -0.2579 0.9578 0.2835 0.0466
