#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:48:02 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706905.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_7706905
loop_
_publ_author_name
'Møller, Mads Sondrup'
'Kongsted, Jacob'
'McKenzie, Christine J.'
_publ_section_title
;
 Preparation of organocobalt(iii) complexes via O₂ activation.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4819
_journal_page_last               4829
_journal_paper_doi               10.1039/d1dt00563d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C18 H16 Co F3 N2 O3, 2(C2 H3 F3 O)'
_chemical_formula_sum            'C22 H22 Co F9 N2 O5'
_chemical_formula_weight         624.34
_chemical_name_systematic
'(N,N'-Ethylene-bis(salicylideneiminato))-(2,2,2-trifluoroethoxy)-cobalt(iii) 2,2,2-trifluoroethanol solvate'
_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             2020-06-17
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-11-20 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.961(2)
_cell_angle_beta                 102.9240(10)
_cell_angle_gamma                109.030(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3662(2)
_cell_length_b                   11.9220(3)
_cell_length_c                   13.0281(2)
_cell_measurement_reflns_used    18968
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5480
_cell_measurement_theta_min      3.7520
_cell_volume                     1241.20(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00 123.00   1.00    7.18    --   54.00  80.00   8.98   97
  2  ω     73.00 169.00   1.00    7.18    --  100.40  77.00  60.00   96
  3  ω    137.00 168.00   1.00    7.18    --  100.40  61.00   0.00   31
  4  ω     88.00 169.00   1.00    7.18    --  100.40  30.00 150.00   81
  5  ω     82.00 107.00   1.00    7.18    --  100.40 -94.00   0.00   25
  6  ω     56.00 112.00   1.00    7.18    --  100.40-125.00 -30.00   56
  7  ω     54.00 109.00   1.00    7.18    --  100.40-107.00  -6.53   55
  8  ω     79.00 105.00   1.00    7.18    --  100.40 -94.00 120.00   26
  9  ω     77.00 104.00   1.00    7.18    --  100.40 -94.00 150.00   27
 10  ω     36.00  73.00   1.00    7.18    --  100.40 -94.00 150.00   37
 11  ω     28.00  71.00   1.00    7.18    --  100.40 -94.00 120.00   43
 12  ω     28.00 105.00   1.00    7.18    --  100.40 -94.00  60.00   77
 13  ω     27.00  66.00   1.00    7.18    --  100.40   0.00 120.00   39
 14  ω     30.00 127.00   1.00    7.18    --   58.00  80.00 122.45   97
 15  ω     73.00 169.00   1.00    7.18    --  100.40  77.00  90.00   96
 16  ω     74.00 155.00   1.00    7.18    --  100.40  77.00 -90.00   81
 17  ω     81.00 159.00   1.00    7.18    --  100.40  61.00-120.00   78
 18  ω     76.00 149.00   1.00    7.18    --  100.40  77.00-180.00   73
 19  ω     73.00 169.00   1.00    7.18    --  100.40  77.00-150.00   96
 20  ω     78.00 124.00   1.00    7.18    --  100.40  61.00   0.00   46
 21  ω     73.00 156.00   1.00    7.18    --  100.40  77.00  30.00   83
 22  ω     74.00 168.00   1.00    7.18    --  100.40  77.00 150.00   94
 23  ω     73.00 166.00   1.00    7.18    --  100.40  77.00 -60.00   93
 24  ω     46.00 143.00   1.00    7.18    --   74.00  80.00 -31.54   97
 25  ω     38.00 135.00   1.00    7.18    --   66.00  80.00  49.58   97
 26  ω     43.00 139.00   1.00    7.18    --   70.00  76.00 -65.41   96
 27  ω     34.00 131.00   1.00    7.18    --   62.00  79.00  18.87   97
 28  ω     27.00 123.00   1.00    7.18    --   54.00  78.00 -81.52   96
 29  ω     17.00  43.00   1.00    1.80    --   46.00  82.00 102.26   26
 30  ω     34.00 131.00   1.00    7.18    --   62.00  80.00 162.93   97
 31  ω     15.00  43.00   1.00    1.80    --   46.00  87.00 -19.56   28
 32  ω      0.00  32.00   1.00    1.80    --   34.00  95.00  31.87   32
 33  ω    -49.00 -23.00   1.00    1.80    --   14.00 145.00 140.31   26
 34  ω    -77.00  75.00   1.00    1.80    --   -0.75   0.00  90.00  152
 35  ω     33.00  65.00   1.00    7.18    --  100.40 -61.00-150.00   32
 36  ω     31.00 127.00   1.00    7.18    --  100.40 -77.00-180.00   96
 37  ω     29.00  69.00   1.00    7.18    --  100.40 -94.00   0.00   40
 38  ω    -41.00  44.00   1.00    1.80    --   26.00 -46.00-165.73   85
 39  ω    -11.00  15.00   1.00    1.80    --   26.00 102.00-130.48   26
 40  ω     14.00  42.00   1.00    1.80    --   46.00  91.00-157.78   28
 41  ω    -87.00 -15.00   1.00    7.18    --  -82.50 125.00 -30.00   72
 42  ω   -135.00 -38.00   1.00    7.18    --  -66.00 -79.00  48.26   97
 43  ω   -135.00 -38.00   1.00    7.18    --  -66.00 -80.00-100.10   97
 44  ω   -143.00 -47.00   1.00    7.18    --  -74.00 -76.00-174.28   96
 45  ω   -143.00 -47.00   1.00    7.18    --  -74.00 -76.00-142.85   96
 46  ω   -151.00 -58.00   1.00    7.18    --  -82.50 -68.00  26.04   93
 47  ω   -147.00 -52.00   1.00    7.18    --  -78.00 -74.00 147.79   95
 48  ω   -147.00 -50.00   1.00    7.18    --  -78.00 -79.00 129.13   97
 49  ω   -151.00 -54.00   1.00    7.18    --  -82.00 -79.00 175.98   97
 50  ω   -152.00 -55.00   1.00    7.18    --  -82.50 -78.00  87.50   97
 51  ω   -151.00 -57.00   1.00    7.18    --  -82.50 -71.00 -60.29   94
 52  ω   -152.00 -55.00   1.00    7.18    --  -82.50 -78.00-151.47   97
 53  ω   -151.00 -55.00   1.00    7.18    --  -82.50 -77.00  60.00   96
 54  ω   -151.00 -56.00   1.00    7.18    --  -82.50 -76.00-106.35   95
 55  ω   -151.00 -57.00   1.00    7.18    --  -82.50 -70.00 -20.98   94
 56  ω   -152.00 -55.00   1.00    7.18    --  -82.50 -78.00 -37.43   97
 57  ω   -152.00 -54.00   1.00    7.18    --  -82.50 -80.00 106.22   98
 58  ω   -151.00 -56.00   1.00    7.18    --  -82.50 -74.00   8.04   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0277736000
_diffrn_orient_matrix_UB_12      -0.0124763000
_diffrn_orient_matrix_UB_13      0.1166815000
_diffrn_orient_matrix_UB_21      0.1804833000
_diffrn_orient_matrix_UB_22      0.0856634000
_diffrn_orient_matrix_UB_23      0.0366929000
_diffrn_orient_matrix_UB_31      -0.0317657000
_diffrn_orient_matrix_UB_32      0.1195707000
_diffrn_orient_matrix_UB_33      0.0469621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44153
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.456
_diffrn_reflns_theta_min         3.759
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.404
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            'intense red'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       Lath
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0327
_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)+(0.0470P)²+0.4028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4574
_reflns_number_total             4979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00563d2.cif
_cod_data_source_block           mads_a_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7706901--7706909.cif.'
_cod_database_code               7706905
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C22 H20 N2 O5 Co F9'
_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 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15)
2.c Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O4(H4A), O5(H5A)
;
_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 1.659
_oxdiff_exptl_absorpt_empirical_full_min 0.783
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 0.51142(3) 0.56364(3) 0.11908(2) 0.01164(9) Uani 1 1 d . . . . .
F1 F 0.22517(13) 0.85493(12) 0.16375(9) 0.0252(3) Uani 1 1 d . . . . .
F2 F 0.21550(16) 0.71181(14) 0.23618(12) 0.0396(3) Uani 1 1 d . . . . .
F3 F 0.40681(16) 0.90058(14) 0.32092(10) 0.0410(4) Uani 1 1 d . . . . .
F4 F 0.07022(18) 0.11412(17) 0.44121(14) 0.0597(5) Uani 1 1 d . . . . .
F5 F 0.07251(19) -0.07118(15) 0.36988(12) 0.0550(4) Uani 1 1 d . . . . .
F6 F 0.2190(2) 0.09097(15) 0.34198(11) 0.0537(4) Uani 1 1 d . . . . .
F7 F 0.6737(2) 0.16671(16) 0.44139(17) 0.0681(5) Uani 1 1 d . . . . .
F8 F 0.73916(18) 0.28887(16) 0.35167(11) 0.0444(4) Uani 1 1 d . . . . .
F9 F 0.91995(19) 0.29887(19) 0.49244(13) 0.0587(5) Uani 1 1 d . . . . .
O1 O 0.48538(13) 0.59536(12) -0.02076(10) 0.0126(3) Uani 1 1 d . . . . .
O2 O 0.28658(14) 0.48901(12) 0.07693(10) 0.0151(3) Uani 1 1 d . . . . .
O3 O 0.51481(14) 0.72165(13) 0.20690(10) 0.0169(3) Uani 1 1 d . . . . .
O4 O 0.39432(17) 0.21627(14) 0.57478(12) 0.0256(3) Uani 1 1 d . . . . .
H4A H 0.436(3) 0.2414(8) 0.656(2) 0.038 Uiso 1 1 calc R U . . .
O5 O 0.58076(19) 0.37238(17) 0.49381(13) 0.0328(4) Uani 1 1 d . . . . .
H5A H 0.521(2) 0.322(3) 0.515(2) 0.049 Uiso 1 1 calc R U . . .
N1 N 0.73808(17) 0.64278(15) 0.16165(12) 0.0146(3) Uani 1 1 d . . . . .
N2 N 0.55337(17) 0.52235(15) 0.24847(12) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.5814(2) 0.71117(17) -0.01779(15) 0.0139(4) Uani 1 1 d . . . . .
C2 C 0.5184(2) 0.76127(19) -0.09265(15) 0.0178(4) Uani 1 1 d . . . . .
H2 H 0.410877 0.714238 -0.144321 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6115(2) 0.8796(2) -0.09245(17) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.567087 0.912654 -0.143762 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7692(2) 0.9494(2) -0.01738(17) 0.0252(4) Uani 1 1 d . . . . .
H4 H 0.832411 1.030285 -0.016834 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8331(2) 0.90021(19) 0.05630(16) 0.0222(4) Uani 1 1 d . . . . .
H5 H 0.941235 0.947420 0.106843 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7412(2) 0.78188(18) 0.05785(15) 0.0164(4) Uani 1 1 d . . . . .
C7 C 0.8167(2) 0.73290(18) 0.13468(14) 0.0161(4) Uani 1 1 d . . . . .
H7 H 0.930798 0.770090 0.166538 0.019 Uiso 1 1 calc R U . . .
C8 C 0.8188(2) 0.59133(19) 0.23416(15) 0.0176(4) Uani 1 1 d . . . . .
H8A H 0.932482 0.652251 0.277223 0.021 Uiso 1 1 calc R U . . .
H8B H 0.815888 0.508896 0.187789 0.021 Uiso 1 1 calc R U . . .
C9 C 0.7264(2) 0.5721(2) 0.31489(15) 0.0187(4) Uani 1 1 d . . . . .
H9A H 0.746968 0.510243 0.346876 0.022 Uiso 1 1 calc R U . . .
H9B H 0.760665 0.654389 0.378429 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4474(2) 0.45404(18) 0.28013(15) 0.0176(4) Uani 1 1 d . . . . .
H10 H 0.485244 0.435650 0.344822 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2762(2) 0.40352(19) 0.22489(15) 0.0176(4) Uani 1 1 d . . . . .
C12 C 0.1769(2) 0.3272(2) 0.26861(17) 0.0233(4) Uani 1 1 d . . . . .
H12 H 0.225194 0.310870 0.331968 0.028 Uiso 1 1 calc R U . . .
C13 C 0.0122(2) 0.2759(2) 0.22192(18) 0.0268(5) Uani 1 1 d . . . . .
H13 H -0.053113 0.223805 0.251745 0.032 Uiso 1 1 calc R U . . .
C14 C -0.0576(2) 0.3020(2) 0.12934(17) 0.0242(4) Uani 1 1 d . . . . .
H14 H -0.171484 0.268097 0.097220 0.029 Uiso 1 1 calc R U . . .
C15 C 0.0353(2) 0.37558(19) 0.08396(16) 0.0197(4) Uani 1 1 d . . . . .
H15 H -0.015425 0.392507 0.021804 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2057(2) 0.42655(18) 0.12867(15) 0.0160(4) Uani 1 1 d . . . . .
C17 C 0.4132(2) 0.76660(19) 0.15121(16) 0.0189(4) Uani 1 1 d . . . . .
H17A H 0.339136 0.697977 0.077015 0.023 Uiso 1 1 calc R U . . .
H17B H 0.478921 0.839974 0.136117 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3167(2) 0.8079(2) 0.21834(16) 0.0213(4) Uani 1 1 d . . . . .
C19 C 0.2999(3) 0.0834(2) 0.52370(17) 0.0285(5) Uani 1 1 d . . . . .
H19A H 0.255597 0.052857 0.578035 0.034 Uiso 1 1 calc R U . . .
H19B H 0.366943 0.038041 0.502365 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1654(3) 0.0553(2) 0.41994(19) 0.0380(6) Uani 1 1 d . . . . .
C21 C 0.7387(3) 0.3842(2) 0.53556(18) 0.0316(5) Uani 1 1 d . . . . .
H21A H 0.758033 0.374919 0.610057 0.038 Uiso 1 1 calc R U . . .
H21B H 0.815225 0.470472 0.547214 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7679(3) 0.2852(2) 0.45533(19) 0.0323(5) 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 0.0181 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'
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'
F F 0.0727 0.0534 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0190
0 1 0 0.0129
5 -4 -2 0.0711
-5 4 2 0.0596
0 2 -5 0.0102
0 -2 5 0.0114
0 -4 -5 0.0107
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
O1 Co1 Co1 41.28(4) . 2_665 ?
O1 Co1 Co1 40.05(3) 2_665 2_665 ?
O1 Co1 O1 81.33(5) . 2_665 ?
O2 Co1 Co1 90.77(4) . 2_665 ?
O2 Co1 O1 88.58(5) . . ?
O2 Co1 O1 92.54(5) . 2_665 ?
O2 Co1 O3 89.38(6) . . ?
O2 Co1 N1 178.60(6) . . ?
O2 Co1 N2 95.85(6) . . ?
O3 Co1 Co1 136.43(4) . 2_665 ?
O3 Co1 O1 95.19(5) . . ?
O3 Co1 O1 175.98(5) . 2_665 ?
N1 Co1 Co1 89.53(4) . 2_665 ?
N1 Co1 O1 90.74(5) . . ?
N1 Co1 O1 88.57(6) . 2_665 ?
N1 Co1 O3 89.46(6) . . ?
N2 Co1 Co1 132.38(5) . 2_665 ?
N2 Co1 O1 172.55(6) . . ?
N2 Co1 O1 92.46(6) . 2_665 ?
N2 Co1 O3 90.86(6) . . ?
N2 Co1 N1 84.95(6) . . ?
Co1 O1 Co1 98.67(5) . 2_665 ?
C1 O1 Co1 119.11(10) . . ?
C1 O1 Co1 119.44(10) . 2_665 ?
C16 O2 Co1 125.65(11) . . ?
C17 O3 Co1 116.43(11) . . ?
C19 O4 H4A 109.5 . . ?
C21 O5 H5A 109.5 . . ?
C7 N1 Co1 125.85(13) . . ?
C7 N1 C8 121.89(15) . . ?
C8 N1 Co1 112.24(11) . . ?
C9 N2 Co1 114.29(11) . . ?
C10 N2 Co1 126.04(12) . . ?
C10 N2 C9 119.64(15) . . ?
O1 C1 C2 118.61(15) . . ?
O1 C1 C6 122.51(16) . . ?
C2 C1 C6 118.87(16) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.75(17) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.23(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.48(18) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.15(18) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 121.75(16) . . ?
C5 C6 C1 119.51(17) . . ?
C5 C6 C7 118.68(16) . . ?
N1 C7 C6 123.62(16) . . ?
N1 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
N1 C8 H8A 110.6 . . ?
N1 C8 H8B 110.6 . . ?
N1 C8 C9 105.76(14) . . ?
H8A C8 H8B 108.7 . . ?
C9 C8 H8A 110.6 . . ?
C9 C8 H8B 110.6 . . ?
N2 C9 C8 107.32(14) . . ?
N2 C9 H9A 110.3 . . ?
N2 C9 H9B 110.3 . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
N2 C10 H10 117.6 . . ?
N2 C10 C11 124.89(16) . . ?
C11 C10 H10 117.6 . . ?
C12 C11 C10 117.62(17) . . ?
C12 C11 C16 119.78(17) . . ?
C16 C11 C10 122.60(16) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.64(18) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.65(17) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.42(18) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.96(18) . . ?
C16 C15 H15 119.5 . . ?
O2 C16 C11 124.71(16) . . ?
O2 C16 C15 117.77(16) . . ?
C15 C16 C11 117.49(16) . . ?
O3 C17 H17A 109.0 . . ?
O3 C17 H17B 109.0 . . ?
O3 C17 C18 112.76(15) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
F1 C18 C17 110.88(15) . . ?
F2 C18 F1 106.29(15) . . ?
F2 C18 C17 113.15(18) . . ?
F3 C18 F1 106.02(17) . . ?
F3 C18 F2 106.43(16) . . ?
F3 C18 C17 113.54(16) . . ?
O4 C19 H19A 109.8 . . ?
O4 C19 H19B 109.8 . . ?
O4 C19 C20 109.16(18) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
F4 C20 F5 107.5(2) . . ?
F4 C20 F6 106.0(2) . . ?
F4 C20 C19 113.6(2) . . ?
F5 C20 C19 110.4(2) . . ?
F6 C20 F5 106.72(19) . . ?
F6 C20 C19 112.2(2) . . ?
O5 C21 H21A 109.4 . . ?
O5 C21 H21B 109.4 . . ?
O5 C21 C22 111.21(19) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
F7 C22 F9 107.0(2) . . ?
F7 C22 C21 111.92(19) . . ?
F8 C22 F7 106.0(2) . . ?
F8 C22 F9 106.99(18) . . ?
F8 C22 C21 112.95(19) . . ?
F9 C22 C21 111.6(2) . . ?
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 Co1 2.9796(5) 2_665 ?
Co1 O1 1.9396(11) . ?
Co1 O1 1.9885(13) 2_665 ?
Co1 O2 1.8762(12) . ?
Co1 O3 1.9021(13) . ?
Co1 N1 1.8932(14) . ?
Co1 N2 1.8773(14) . ?
F1 C18 1.348(2) . ?
F2 C18 1.342(2) . ?
F3 C18 1.340(2) . ?
F4 C20 1.332(3) . ?
F5 C20 1.344(3) . ?
F6 C20 1.338(3) . ?
F7 C22 1.335(3) . ?
F8 C22 1.333(2) . ?
F9 C22 1.337(3) . ?
O1 C1 1.364(2) . ?
O2 C16 1.311(2) . ?
O3 C17 1.399(2) . ?
O4 H4A 0.96(3) . ?
O4 C19 1.407(3) . ?
O5 H5A 0.83(3) . ?
O5 C21 1.402(3) . ?
N1 C7 1.276(2) . ?
N1 C8 1.464(2) . ?
N2 C9 1.480(2) . ?
N2 C10 1.288(2) . ?
C1 C2 1.396(3) . ?
C1 C6 1.408(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C6 C7 1.455(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.438(3) . ?
C11 C12 1.410(2) . ?
C11 C16 1.421(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.418(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.494(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.497(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.489(3) . ?
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 Co1 O2 C16 130.06(14) 2_665 . . . ?
Co1 Co1 N1 C7 71.30(15) 2_665 . . . ?
Co1 Co1 N1 C8 -110.35(12) 2_665 . . . ?
Co1 Co1 N2 C9 86.77(14) 2_665 . . . ?
Co1 Co1 N2 C10 -91.23(17) 2_665 . . . ?
Co1 O1 C1 C2 92.11(17) 2_665 . . . ?
Co1 O1 C1 C2 -147.07(13) . . . . ?
Co1 O1 C1 C6 32.9(2) . . . . ?
Co1 O1 C1 C6 -87.92(18) 2_665 . . . ?
Co1 O2 C16 C11 -1.0(3) . . . . ?
Co1 O2 C16 C15 -179.48(13) . . . . ?
Co1 O3 C17 C18 132.23(14) . . . . ?
Co1 N1 C7 C6 -5.3(3) . . . . ?
Co1 N1 C8 C9 -39.83(17) . . . . ?
Co1 N2 C9 C8 -24.21(19) . . . . ?
Co1 N2 C10 C11 -4.0(3) . . . . ?
O1 Co1 O2 C16 90.02(15) 2_665 . . . ?
O1 Co1 O2 C16 171.28(15) . . . . ?
O1 Co1 N1 C7 111.35(15) 2_665 . . . ?
O1 Co1 N1 C7 30.04(16) . . . . ?
O1 Co1 N1 C8 -151.61(12) . . . . ?
O1 Co1 N1 C8 -70.30(12) 2_665 . . . ?
O1 Co1 N2 C9 90.38(13) 2_665 . . . ?
O1 Co1 N2 C10 -87.62(17) 2_665 . . . ?
O1 C1 C2 C3 179.66(17) . . . . ?
O1 C1 C6 C5 179.99(16) . . . . ?
O1 C1 C6 C7 2.7(3) . . . . ?
O2 Co1 N2 C9 -176.81(13) . . . . ?
O2 Co1 N2 C10 5.19(18) . . . . ?
O3 Co1 O2 C16 -93.51(15) . . . . ?
O3 Co1 N1 C7 -65.14(15) . . . . ?
O3 Co1 N1 C8 113.21(12) . . . . ?
O3 Co1 N2 C9 -87.35(13) . . . . ?
O3 Co1 N2 C10 94.66(17) . . . . ?
O3 C17 C18 F1 177.68(15) . . . . ?
O3 C17 C18 F2 -63.0(2) . . . . ?
O3 C17 C18 F3 58.5(2) . . . . ?
O4 C19 C20 F4 -58.8(3) . . . . ?
O4 C19 C20 F5 -179.57(19) . . . . ?
O4 C19 C20 F6 61.6(2) . . . . ?
O5 C21 C22 F7 -62.5(2) . . . . ?
O5 C21 C22 F8 57.0(3) . . . . ?
O5 C21 C22 F9 177.60(18) . . . . ?
N1 Co1 N2 C9 2.03(13) . . . . ?
N1 Co1 N2 C10 -175.97(17) . . . . ?
N1 C8 C9 N2 39.5(2) . . . . ?
N2 Co1 O2 C16 -2.71(16) . . . . ?
N2 Co1 N1 C7 -156.05(16) . . . . ?
N2 Co1 N1 C8 22.30(12) . . . . ?
N2 C10 C11 C12 178.15(19) . . . . ?
N2 C10 C11 C16 -1.1(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 C7 N1 -18.8(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C1 C6 C7 -177.31(17) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C5 C6 C7 177.97(18) . . . . ?
C5 C6 C7 N1 163.91(18) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C7 N1 C8 C9 138.59(17) . . . . ?
C8 N1 C7 C6 176.46(17) . . . . ?
C9 N2 C10 C11 178.09(18) . . . . ?
C10 N2 C9 C8 153.93(18) . . . . ?
C10 C11 C12 C13 179.4(2) . . . . ?
C10 C11 C16 O2 3.8(3) . . . . ?
C10 C11 C16 C15 -177.76(18) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C12 C11 C16 O2 -175.44(18) . . . . ?
C12 C11 C16 C15 3.0(3) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 O2 175.79(18) . . . . ?
C14 C15 C16 C11 -2.8(3) . . . . ?
C16 C11 C12 C13 -1.3(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
0.0000 -1.0000 -0.0004 0.0124 -0.0857 -0.1196
-0.0000 1.0000 0.0004 -0.0124 0.0857 0.1196
5.0024 -4.0031 -2.0044 -0.0450 0.4864 -0.7317
-5.0024 4.0031 2.0044 0.0450 -0.4864 0.7317
-0.0006 2.0032 -5.0008 -0.6085 -0.0120 0.0047
0.0006 -2.0032 5.0008 0.6085 0.0120 -0.0047
-0.0005 -3.9968 -5.0031 -0.5339 -0.5260 -0.7128
