#------------------------------------------------------------------------------
#$Date: 2025-10-06 08:52:10 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302403 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/51/1575121.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_1575121
loop_
_publ_author_name
'James, Charles A.'
'Swindells, Jessica E.'
'Ellis, Harry'
'Arjariya, Richa'
'Jarvis, Samuel P.'
'Brookfield, Adam'
'Fielden, John'
_publ_section_title
;
 Anion controlled selectivity in oxygen reduction catalysed by a dinuclear
 cobalt N,O-Schiff base complex.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13201
_journal_page_last               13204
_journal_paper_doi               10.1039/d5cc02476e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C64 H62 Co4 N4 O12, 2(B F4), 4(C H4 O)'
_chemical_formula_sum            'C68 H78 B2 Co4 F8 N4 O16'
_chemical_formula_weight         1616.68
_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   mixed
_audit_creation_date             2025-07-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-08 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.2080(10)
_cell_angle_beta                 97.696(2)
_cell_angle_gamma                108.398(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7253(2)
_cell_length_b                   13.2722(2)
_cell_length_c                   22.5229(4)
_cell_measurement_reflns_used    26202
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.1100
_cell_measurement_theta_min      1.9340
_cell_volume                     3519.64(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  18.00   0.50   10.27    --    5.03 -57.00 -60.00   92
  2  ω     -7.00  72.00   0.50   10.27    --    5.03  37.00 -60.00  158
  3  ω    -21.00  22.00   0.50   10.27    --    5.03 -77.00 -90.00   86
  4  ω     -3.00  35.00   0.50   10.27    --    5.03  57.00  60.00   76
  5  ω     -1.00  37.00   0.50   10.27    --    5.03 -99.00 120.00   76
  6  ω     -2.00  39.00   0.50   10.27    --    5.03 -99.00-180.00   82
  7  ω    -16.00  17.00   0.50   10.27    --   -5.57 -77.00  90.00   66
  8  ω    -21.00  10.00   0.50   10.27    --   -5.57 -77.00  30.00   62
  9  ω    -20.00  12.00   0.50   10.27    --   -5.57 -77.00-120.00   64
 10  ω    -17.00  52.00   0.50   10.27    --   -5.57  19.00  60.00  138
 11  ω    -28.00  -2.00   0.50   10.27    --   -5.57  77.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.069
_diffrn_reflns_theta_min         1.855
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         18079
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0486
_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)+(0.0780P)²+1.3111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13508
_reflns_number_total             18079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02476e2.cif
_cod_data_source_block           Co4(MeBSIP)2(BF4)2
_cod_depositor_comments
'Adding full bibliography for 1575120--1575121.cif.'
_cod_database_code               1575121
_shelx_shelxl_version_number     2018/3
_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   0.785
_shelx_estimated_absorpt_t_min   0.743
_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, All O(H) groups
2. Restrained distances
 O12-H12
 0.87 with sigma of 0.01
 O11-H11
 0.87 with sigma of 0.01
 C63-H11
 1.914334 with sigma of 0.02
 Co4-H12
 2.713754 with sigma of 0.02
 Co1-H11
 2.683979 with sigma of 0.02
 C64-H12
 1.920289 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: F5(0.45) F7(0.45) F5B(0.55) F7B(0.55)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C46(H46)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C45(H45A,H45B), C47(H47A,H47B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C10(H10), C11(H11A), C12(H12A), C13(H13),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C27(H27), C28(H28),
  C33(H33), C34(H34), C36(H36), C38(H38), C40(H40), C41(H41), C42(H42),
 C43(H43), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C56(H56), C58(H58),
  C59(H59)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
5.e Idealised tetrahedral OH refined as rotating group:
 O13(H13A), O14(H14), O15(H15A), O16(H16)
;
_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'
'-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 0.49763(3) 0.57743(2) 0.30562(2) 0.01384(8) Uani 1 1 d D . . . .
Co2 Co 0.61307(2) 0.75125(2) 0.22868(2) 0.01250(8) Uani 1 1 d . . . . .
Co3 Co 0.35759(2) 0.71840(2) 0.26814(2) 0.01267(8) Uani 1 1 d . . . . .
Co4 Co 0.47054(3) 0.88558(2) 0.18626(2) 0.01368(8) Uani 1 1 d D . . . .
O1 O 0.64460(13) 0.66392(12) 0.28912(7) 0.0147(3) Uani 1 1 d . . . . .
O2 O 0.41335(13) 0.66937(12) 0.34455(7) 0.0151(3) Uani 1 1 d . . . . .
O3 O 0.44073(13) 0.63025(12) 0.22171(7) 0.0138(3) Uani 1 1 d . . . . .
O4 O 0.52477(13) 0.83614(12) 0.27407(7) 0.0141(3) Uani 1 1 d . . . . .
O5 O 0.55650(13) 0.79295(12) 0.15130(7) 0.0142(3) Uani 1 1 d . . . . .
O6 O 0.32489(13) 0.80255(12) 0.20479(8) 0.0150(3) Uani 1 1 d . . . . .
O7 O 0.53776(14) 0.45040(12) 0.25087(8) 0.0172(3) Uani 1 1 d . . . . .
O8 O 0.76442(13) 0.70765(12) 0.20048(8) 0.0156(3) Uani 1 1 d . . . . .
O9 O 0.21142(13) 0.76949(13) 0.29687(8) 0.0161(3) Uani 1 1 d . . . . .
O10 O 0.43245(14) 1.01721(13) 0.23874(8) 0.0178(3) Uani 1 1 d . . . . .
O11 O 0.59057(15) 0.56011(14) 0.38715(8) 0.0214(4) Uani 1 1 d D . . . .
H11 H 0.6525(14) 0.6165(15) 0.4032(8) 0.032 Uiso 1 1 d D U . . .
O12 O 0.38015(15) 0.89371(14) 0.10017(8) 0.0211(4) Uani 1 1 d D . . . .
H12 H 0.3163(13) 0.8409(16) 0.0857(8) 0.032 Uiso 1 1 d D U . . .
N1 N 0.35641(17) 0.45533(15) 0.31254(9) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.74490(16) 0.89688(15) 0.26562(9) 0.0151(4) Uani 1 1 d . . . . .
N3 N 0.22124(16) 0.57556(15) 0.23273(9) 0.0145(4) Uani 1 1 d . . . . .
N4 N 0.61200(16) 1.00674(15) 0.17785(9) 0.0157(4) Uani 1 1 d . . . . .
C1 C 0.34066(19) 0.60706(18) 0.37481(11) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.2993(2) 0.6521(2) 0.42212(11) 0.0193(5) Uani 1 1 d . . . . .
H2 H 0.323519 0.728210 0.434337 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2228(2) 0.5854(2) 0.45129(12) 0.0216(5) Uani 1 1 d . . . . .
H3 H 0.195336 0.616934 0.483345 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1853(2) 0.4729(2) 0.43450(12) 0.0219(5) Uani 1 1 d . . . . .
C5 C 0.2282(2) 0.42786(19) 0.38855(12) 0.0197(5) Uani 1 1 d . . . . .
H5 H 0.205267 0.351616 0.377350 0.024 Uiso 1 1 calc R U . . .
C6 C 0.30484(19) 0.49355(19) 0.35867(11) 0.0169(5) Uani 1 1 d . . . . .
C7 C 0.3111(2) 0.35961(18) 0.28052(11) 0.0183(5) Uani 1 1 d . . . . .
H7 H 0.241702 0.316059 0.289046 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3563(2) 0.31166(18) 0.23237(11) 0.0180(5) Uani 1 1 d . . . . .
C9 C 0.4625(2) 0.35398(18) 0.21664(11) 0.0172(5) Uani 1 1 d . . . . .
C10 C 0.4927(2) 0.29908(19) 0.16847(12) 0.0204(5) Uani 1 1 d . . . . .
H10 H 0.565048 0.328109 0.158347 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4173(2) 0.2024(2) 0.13544(13) 0.0246(5) Uani 1 1 d . . . . .
H11A H 0.437743 0.166238 0.102091 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3125(2) 0.1578(2) 0.15041(13) 0.0257(6) Uani 1 1 d . . . . .
H12A H 0.261545 0.090654 0.128093 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2831(2) 0.21240(19) 0.19840(12) 0.0229(5) Uani 1 1 d . . . . .
H13 H 0.211074 0.181771 0.208644 0.027 Uiso 1 1 calc R U . . .
C14 C 0.64364(19) 0.49728(18) 0.23028(12) 0.0179(5) Uani 1 1 d . . . . .
H14A H 0.628959 0.514238 0.189056 0.021 Uiso 1 1 calc R U . . .
H14B H 0.685756 0.446033 0.228752 0.021 Uiso 1 1 calc R U . . .
C15 C 0.71134(19) 0.60019(18) 0.27588(11) 0.0164(4) Uani 1 1 d . . . . .
H15 H 0.740518 0.579899 0.314439 0.020 Uiso 1 1 calc R U . . .
C16 C 0.8112(2) 0.66584(19) 0.25025(11) 0.0183(5) Uani 1 1 d . . . . .
H16A H 0.863163 0.725773 0.282010 0.022 Uiso 1 1 calc R U . . .
H16B H 0.853270 0.619576 0.235366 0.022 Uiso 1 1 calc R U . . .
C17 C 0.84931(18) 0.78000(18) 0.17842(11) 0.0153(4) Uani 1 1 d . . . . .
C18 C 0.9022(2) 0.7394(2) 0.13612(11) 0.0185(5) Uani 1 1 d . . . . .
H18 H 0.880885 0.663664 0.123099 0.022 Uiso 1 1 calc R U . . .
C19 C 0.9864(2) 0.8096(2) 0.11270(11) 0.0195(5) Uani 1 1 d . . . . .
H19 H 1.022772 0.781798 0.083790 0.023 Uiso 1 1 calc R U . . .
C20 C 1.0172(2) 0.9203(2) 0.13172(12) 0.0216(5) Uani 1 1 d . . . . .
H20 H 1.073371 0.968468 0.115128 0.026 Uiso 1 1 calc R U . . .
C21 C 0.96556(19) 0.96048(19) 0.17500(12) 0.0194(5) Uani 1 1 d . . . . .
H21 H 0.988176 1.036240 0.188353 0.023 Uiso 1 1 calc R U . . .
C22 C 0.88089(19) 0.89167(19) 0.19939(11) 0.0165(4) Uani 1 1 d . . . . .
C23 C 0.83518(19) 0.94299(18) 0.24618(11) 0.0169(5) Uani 1 1 d . . . . .
H23 H 0.875751 1.016455 0.263532 0.020 Uiso 1 1 calc R U . . .
C24 C 0.71314(19) 0.95270(18) 0.31485(11) 0.0153(4) Uani 1 1 d . . . . .
C25 C 0.7893(2) 1.03401(19) 0.36006(12) 0.0207(5) Uani 1 1 d . . . . .
H25 H 0.866700 1.059221 0.356975 0.025 Uiso 1 1 calc R U . . .
C26 C 0.7542(2) 1.0791(2) 0.40975(12) 0.0247(5) Uani 1 1 d . . . . .
C27 C 0.6404(2) 1.0385(2) 0.41384(12) 0.0237(5) Uani 1 1 d . . . . .
H27 H 0.615225 1.067442 0.447727 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5633(2) 0.95702(19) 0.36966(11) 0.0185(5) Uani 1 1 d . . . . .
H28 H 0.486584 0.930445 0.373808 0.022 Uiso 1 1 calc R U . . .
C29 C 0.59787(19) 0.91374(18) 0.31907(11) 0.0153(4) Uani 1 1 d . . . . .
C30 C 0.0983(3) 0.4019(2) 0.46523(15) 0.0332(7) Uani 1 1 d . . . . .
H30A H 0.133068 0.402399 0.506867 0.050 Uiso 1 1 calc R U . . .
H30B H 0.070228 0.327882 0.442295 0.050 Uiso 1 1 calc R U . . .
H30C H 0.035552 0.429431 0.466356 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8381(3) 1.1673(3) 0.45863(16) 0.0435(8) Uani 1 1 d . . . . .
H31A H 0.910901 1.155823 0.463595 0.065 Uiso 1 1 calc R U . . .
H31B H 0.810464 1.165466 0.497206 0.065 Uiso 1 1 calc R U . . .
H31C H 0.847081 1.237652 0.446727 0.065 Uiso 1 1 calc R U . . .
C32 C 0.62761(19) 0.85148(18) 0.11909(11) 0.0148(4) Uani 1 1 d . . . . .
C33 C 0.66804(19) 0.80357(19) 0.07277(11) 0.0169(5) Uani 1 1 d . . . . .
H33 H 0.646035 0.727176 0.063265 0.020 Uiso 1 1 calc R U . . .
C34 C 0.7401(2) 0.8666(2) 0.04052(11) 0.0207(5) Uani 1 1 d . . . . .
H34 H 0.765496 0.832481 0.008523 0.025 Uiso 1 1 calc R U . . .
C35 C 0.7764(2) 0.9793(2) 0.05380(12) 0.0199(5) Uani 1 1 d . . . . .
C36 C 0.7363(2) 1.02838(19) 0.09986(12) 0.0189(5) Uani 1 1 d . . . . .
H36 H 0.759032 1.104840 0.109234 0.023 Uiso 1 1 calc R U . . .
C37 C 0.66250(19) 0.96519(18) 0.13234(11) 0.0150(4) Uani 1 1 d . . . . .
C38 C 0.6584(2) 1.10408(18) 0.20805(11) 0.0178(5) Uani 1 1 d . . . . .
H38 H 0.727214 1.146499 0.198301 0.021 Uiso 1 1 calc R U . . .
C39 C 0.6149(2) 1.15456(18) 0.25565(12) 0.0188(5) Uani 1 1 d . . . . .
C40 C 0.6895(2) 1.2543(2) 0.28879(13) 0.0235(5) Uani 1 1 d . . . . .
H40 H 0.761385 1.283588 0.278142 0.028 Uiso 1 1 calc R U . . .
C41 C 0.6615(2) 1.3110(2) 0.33633(13) 0.0279(6) Uani 1 1 d . . . . .
H41 H 0.713270 1.378255 0.357983 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5572(2) 1.2685(2) 0.35190(13) 0.0275(6) Uani 1 1 d . . . . .
H42 H 0.537898 1.306459 0.384970 0.033 Uiso 1 1 calc R U . . .
C43 C 0.4802(2) 1.17125(19) 0.32007(12) 0.0231(5) Uani 1 1 d . . . . .
H43 H 0.408385 1.143524 0.331031 0.028 Uiso 1 1 calc R U . . .
C44 C 0.5083(2) 1.11406(18) 0.27184(11) 0.0182(5) Uani 1 1 d . . . . .
C45 C 0.3274(2) 0.97359(18) 0.26000(12) 0.0187(5) Uani 1 1 d . . . . .
H45A H 0.285487 1.024982 0.259731 0.022 Uiso 1 1 calc R U . . .
H45B H 0.342466 0.960379 0.302083 0.022 Uiso 1 1 calc R U . . .
C46 C 0.25887(19) 0.86763(18) 0.21678(11) 0.0164(5) Uani 1 1 d . . . . .
H46 H 0.227914 0.884478 0.177497 0.020 Uiso 1 1 calc R U . . .
C47 C 0.16138(19) 0.80598(19) 0.24486(11) 0.0164(4) Uani 1 1 d . . . . .
H47A H 0.119546 0.853375 0.258492 0.020 Uiso 1 1 calc R U . . .
H47B H 0.108718 0.743499 0.214886 0.020 Uiso 1 1 calc R U . . .
C48 C 0.12721(19) 0.70046(18) 0.32113(11) 0.0160(4) Uani 1 1 d . . . . .
C49 C 0.0817(2) 0.74607(19) 0.36556(11) 0.0187(5) Uani 1 1 d . . . . .
H49 H 0.107484 0.822126 0.378387 0.022 Uiso 1 1 calc R U . . .
C50 C -0.0018(2) 0.6799(2) 0.39126(11) 0.0211(5) Uani 1 1 d . . . . .
H50 H -0.031589 0.710530 0.422546 0.025 Uiso 1 1 calc R U . . .
C51 C -0.0417(2) 0.5685(2) 0.37100(12) 0.0212(5) Uani 1 1 d . . . . .
H51 H -0.098949 0.523181 0.388334 0.025 Uiso 1 1 calc R U . . .
C52 C 0.0023(2) 0.5240(2) 0.32546(12) 0.0201(5) Uani 1 1 d . . . . .
H52 H -0.026291 0.448229 0.311422 0.024 Uiso 1 1 calc R U . . .
C53 C 0.08835(19) 0.58864(18) 0.29965(11) 0.0160(4) Uani 1 1 d . . . . .
C54 C 0.1293(2) 0.53350(18) 0.25237(11) 0.0174(5) Uani 1 1 d . . . . .
H54 H 0.084849 0.461079 0.234741 0.021 Uiso 1 1 calc R U . . .
C55 C 0.24969(19) 0.51760(18) 0.18341(11) 0.0147(4) Uani 1 1 d . . . . .
C56 C 0.1705(2) 0.43558(18) 0.13932(11) 0.0179(5) Uani 1 1 d . . . . .
H56 H 0.093669 0.411905 0.143493 0.021 Uiso 1 1 calc R U . . .
C57 C 0.2026(2) 0.3883(2) 0.08965(12) 0.0215(5) Uani 1 1 d . . . . .
C58 C 0.3155(2) 0.4260(2) 0.08335(11) 0.0203(5) Uani 1 1 d . . . . .
H58 H 0.337810 0.395522 0.048812 0.024 Uiso 1 1 calc R U . . .
C59 C 0.3955(2) 0.50704(18) 0.12649(11) 0.0169(5) Uani 1 1 d . . . . .
H59 H 0.471776 0.531281 0.121330 0.020 Uiso 1 1 calc R U . . .
C60 C 0.36442(19) 0.55340(17) 0.17769(10) 0.0138(4) Uani 1 1 d . . . . .
C61 C 0.8576(2) 1.0469(2) 0.01901(14) 0.0295(6) Uani 1 1 d . . . . .
H61A H 0.919895 1.019053 0.016268 0.044 Uiso 1 1 calc R U . . .
H61B H 0.887386 1.121970 0.040303 0.044 Uiso 1 1 calc R U . . .
H61C H 0.818049 1.043259 -0.022066 0.044 Uiso 1 1 calc R U . . .
C62 C 0.1162(2) 0.3013(3) 0.04164(14) 0.0375(8) Uani 1 1 d . . . . .
H62A H 0.138110 0.306997 0.001783 0.056 Uiso 1 1 calc R U . . .
H62B H 0.042379 0.310155 0.040656 0.056 Uiso 1 1 calc R U . . .
H62C H 0.111909 0.230345 0.051315 0.056 Uiso 1 1 calc R U . . .
C63 C 0.5513(2) 0.5189(2) 0.43905(12) 0.0262(5) Uani 1 1 d D . . . .
H63A H 0.485206 0.453375 0.425308 0.039 Uiso 1 1 calc R U . . .
H63B H 0.530730 0.573333 0.463881 0.039 Uiso 1 1 calc R U . . .
H63C H 0.611142 0.501833 0.463417 0.039 Uiso 1 1 calc R U . . .
C64 C 0.4239(2) 0.9295(3) 0.04776(13) 0.0308(6) Uani 1 1 d D . . . .
H64A H 0.364508 0.940989 0.019767 0.046 Uiso 1 1 calc R U . . .
H64B H 0.449407 0.874569 0.027029 0.046 Uiso 1 1 calc R U . . .
H64C H 0.487366 0.997307 0.060872 0.046 Uiso 1 1 calc R U . . .
F1 F 0.88182(18) 0.33716(18) 0.18363(10) 0.0529(5) Uani 1 1 d . . . . .
F2 F 0.8261(2) 0.46186(16) 0.14056(12) 0.0626(6) Uani 1 1 d . . . . .
F3 F 0.71487(15) 0.28775(15) 0.11919(10) 0.0461(5) Uani 1 1 d . . . . .
F4 F 0.87681(17) 0.33871(19) 0.08333(9) 0.0530(5) Uani 1 1 d . . . . .
B1 B 0.8259(3) 0.3569(3) 0.13169(16) 0.0281(6) Uani 1 1 d . . . . .
F6 F 0.09204(18) 1.13275(18) 0.40120(11) 0.0564(6) Uani 1 1 d . . . . .
F8 F 0.0542(2) 0.98111(18) 0.33205(11) 0.0697(8) Uani 1 1 d . U . . .
B2 B 0.1157(3) 1.0877(4) 0.3497(2) 0.0508(11) Uani 1 1 d . . . . .
F5 F 0.2308(5) 1.1396(5) 0.3513(3) 0.0435(13) Uani 0.45 1 d . . P A 1
F7 F 0.0719(8) 1.1467(8) 0.3054(6) 0.063(3) Uani 0.45 1 d . U P A 1
F5B F 0.2232(4) 1.0730(6) 0.3657(3) 0.095(2) Uani 0.55 1 d . . P A 2
F7B F 0.1062(9) 1.1300(8) 0.3000(4) 0.114(4) Uani 0.55 1 d . . P A 2
O13 O 0.76829(18) 0.72651(16) 0.44752(10) 0.0312(4) Uani 1 1 d . . . . .
H13A H 0.736407 0.732184 0.477490 0.047 Uiso 1 1 calc R U . . .
C65 C 0.8061(3) 0.8282(2) 0.42849(16) 0.0382(7) Uani 1 1 d . . . . .
H65A H 0.830985 0.818962 0.389449 0.057 Uiso 1 1 calc R U . . .
H65B H 0.869088 0.878256 0.459102 0.057 Uiso 1 1 calc R U . . .
H65C H 0.744235 0.857315 0.423803 0.057 Uiso 1 1 calc R U . . .
O14 O 0.6473(2) 0.75986(19) 0.53746(11) 0.0421(5) Uani 1 1 d . . . . .
H14 H 0.684917 0.793665 0.571766 0.063 Uiso 1 1 calc R U . . .
C66 C 0.5820(3) 0.8195(3) 0.51270(18) 0.0510(9) Uani 1 1 d . . . . .
H66A H 0.552472 0.789620 0.469398 0.076 Uiso 1 1 calc R U . . .
H66B H 0.629450 0.895245 0.517348 0.076 Uiso 1 1 calc R U . . .
H66C H 0.519161 0.814536 0.534331 0.076 Uiso 1 1 calc R U . . .
O15 O 0.18820(17) 0.73326(15) 0.04281(9) 0.0276(4) Uani 1 1 d . . . . .
H15A H 0.183915 0.720316 0.004919 0.041 Uiso 1 1 calc R U . . .
C67 C 0.1590(3) 0.6341(2) 0.06543(15) 0.0370(7) Uani 1 1 d . . . . .
H67A H 0.202433 0.590545 0.050120 0.056 Uiso 1 1 calc R U . . .
H67B H 0.078345 0.594308 0.051656 0.056 Uiso 1 1 calc R U . . .
H67C H 0.176274 0.649341 0.110039 0.056 Uiso 1 1 calc R U . . .
O16 O 0.3568(2) 0.4986(2) -0.06464(12) 0.0482(6) Uani 1 1 d . . . . .
H16 H 0.300939 0.506789 -0.085290 0.072 Uiso 1 1 calc R U . . .
C68 C 0.4198(3) 0.5965(3) -0.02284(15) 0.0407(7) Uani 1 1 d . . . . .
H68A H 0.474830 0.582669 0.006990 0.061 Uiso 1 1 calc R U . . .
H68B H 0.368483 0.622700 -0.001714 0.061 Uiso 1 1 calc R U . . .
H68C H 0.459412 0.650998 -0.045206 0.061 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 0.0033 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'
B B 0.0013 0.0007 '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_
_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 O2 113.34(6) . . ?
O1 Co1 O3 80.17(6) . . ?
O1 Co1 O7 80.41(6) . . ?
O1 Co1 O11 85.94(7) . . ?
O1 Co1 N1 165.12(7) . . ?
O2 Co1 O3 83.45(6) . . ?
O2 Co1 O7 163.32(7) . . ?
O2 Co1 O11 97.94(7) . . ?
O7 Co1 O3 90.02(6) . . ?
O11 Co1 O3 165.35(7) . . ?
O11 Co1 O7 92.26(7) . . ?
N1 Co1 O2 81.54(7) . . ?
N1 Co1 O3 102.02(7) . . ?
N1 Co1 O7 84.86(7) . . ?
N1 Co1 O11 92.60(8) . . ?
O1 Co2 O3 79.23(6) . . ?
O1 Co2 O4 101.31(6) . . ?
O1 Co2 O5 161.70(7) . . ?
O1 Co2 O8 76.81(6) . . ?
O1 Co2 N2 98.66(7) . . ?
O3 Co2 O8 123.91(6) . . ?
O4 Co2 O3 75.10(6) . . ?
O4 Co2 O8 159.27(6) . . ?
O4 Co2 N2 80.04(7) . . ?
O5 Co2 O3 88.54(6) . . ?
O5 Co2 O4 88.43(6) . . ?
O5 Co2 O8 99.43(6) . . ?
O5 Co2 N2 98.26(7) . . ?
N2 Co2 O3 154.03(7) . . ?
N2 Co2 O8 79.87(6) . . ?
O2 Co3 O3 87.11(6) . . ?
O2 Co3 O4 90.26(6) . . ?
O2 Co3 O9 101.13(6) . . ?
O2 Co3 N3 96.48(7) . . ?
O3 Co3 O4 76.66(6) . . ?
O3 Co3 O9 159.53(6) . . ?
O3 Co3 N3 80.64(7) . . ?
O4 Co3 O9 121.54(6) . . ?
O6 Co3 O2 165.90(7) . . ?
O6 Co3 O3 99.67(6) . . ?
O6 Co3 O4 79.42(6) . . ?
O6 Co3 O9 76.68(6) . . ?
O6 Co3 N3 96.82(7) . . ?
N3 Co3 O4 155.94(7) . . ?
N3 Co3 O9 79.83(6) . . ?
O5 Co4 O4 83.47(6) . . ?
O5 Co4 O10 161.72(7) . . ?
O5 Co4 O12 96.19(7) . . ?
O5 Co4 N4 81.31(7) . . ?
O6 Co4 O4 78.44(6) . . ?
O6 Co4 O5 114.17(6) . . ?
O6 Co4 O10 80.53(6) . . ?
O6 Co4 O12 87.61(7) . . ?
O6 Co4 N4 164.45(7) . . ?
O10 Co4 O4 89.32(6) . . ?
O12 Co4 O4 164.44(6) . . ?
O12 Co4 O10 95.20(7) . . ?
N4 Co4 O4 103.02(7) . . ?
N4 Co4 O10 84.00(7) . . ?
N4 Co4 O12 92.27(7) . . ?
Co1 O1 Co2 106.68(7) . . ?
C15 O1 Co1 111.98(13) . . ?
C15 O1 Co2 117.75(14) . . ?
Co3 O2 Co1 97.82(7) . . ?
C1 O2 Co1 107.81(13) . . ?
C1 O2 Co3 121.38(14) . . ?
Co1 O3 Co2 90.70(6) . . ?
Co3 O3 Co1 91.62(6) . . ?
Co3 O3 Co2 103.21(6) . . ?
C60 O3 Co1 116.81(13) . . ?
C60 O3 Co2 136.28(14) . . ?
C60 O3 Co3 108.81(13) . . ?
Co2 O4 Co3 105.03(7) . . ?
Co2 O4 Co4 89.55(6) . . ?
Co3 O4 Co4 91.70(6) . . ?
C29 O4 Co2 109.24(13) . . ?
C29 O4 Co3 134.00(14) . . ?
C29 O4 Co4 117.91(13) . . ?
Co2 O5 Co4 98.45(7) . . ?
C32 O5 Co2 121.71(14) . . ?
C32 O5 Co4 108.10(12) . . ?
Co4 O6 Co3 106.79(7) . . ?
C46 O6 Co3 117.73(14) . . ?
C46 O6 Co4 112.01(13) . . ?
C9 O7 Co1 127.36(14) . . ?
C9 O7 C14 117.34(18) . . ?
C14 O7 Co1 109.72(12) . . ?
C16 O8 Co2 107.28(13) . . ?
C17 O8 Co2 121.99(13) . . ?
C17 O8 C16 111.16(17) . . ?
C47 O9 Co3 107.14(12) . . ?
C48 O9 Co3 121.23(13) . . ?
C48 O9 C47 110.33(17) . . ?
C44 O10 Co4 127.60(14) . . ?
C44 O10 C45 116.92(18) . . ?
C45 O10 Co4 109.65(13) . . ?
Co1 O11 H11 114.6(12) . . ?
C63 O11 Co1 129.65(16) . . ?
C63 O11 H11 104.0(12) . . ?
Co4 O12 H12 116.3(12) . . ?
C64 O12 Co4 128.91(15) . . ?
C64 O12 H12 105.8(12) . . ?
C6 N1 Co1 108.76(15) . . ?
C7 N1 Co1 129.68(17) . . ?
C7 N1 C6 121.5(2) . . ?
C23 N2 Co2 130.04(16) . . ?
C23 N2 C24 120.3(2) . . ?
C24 N2 Co2 109.04(14) . . ?
C54 N3 Co3 130.41(16) . . ?
C54 N3 C55 120.7(2) . . ?
C55 N3 Co3 108.54(14) . . ?
C37 N4 Co4 108.14(14) . . ?
C38 N4 Co4 130.55(17) . . ?
C38 N4 C37 121.2(2) . . ?
O2 C1 C2 121.7(2) . . ?
O2 C1 C6 119.8(2) . . ?
C2 C1 C6 118.5(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C30 120.7(2) . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 C30 120.8(2) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 N1 114.4(2) . . ?
C5 C6 N1 124.9(2) . . ?
C5 C6 C1 120.7(2) . . ?
N1 C7 H7 116.9 . . ?
N1 C7 C8 126.3(2) . . ?
C8 C7 H7 116.9 . . ?
C9 C8 C7 127.4(2) . . ?
C9 C8 C13 117.6(2) . . ?
C13 C8 C7 115.0(2) . . ?
O7 C9 C8 118.6(2) . . ?
O7 C9 C10 120.8(2) . . ?
C10 C9 C8 120.6(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11A 119.6 . . ?
C10 C11 C12 120.7(2) . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 H12A 120.5 . . ?
C11 C12 C13 119.0(2) . . ?
C13 C12 H12A 120.5 . . ?
C8 C13 H13 119.0 . . ?
C12 C13 C8 122.0(2) . . ?
C12 C13 H13 119.0 . . ?
O7 C14 H14A 110.3 . . ?
O7 C14 H14B 110.3 . . ?
O7 C14 C15 107.01(18) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
O1 C15 C14 111.51(18) . . ?
O1 C15 H15 108.8 . . ?
O1 C15 C16 109.21(18) . . ?
C14 C15 H15 108.8 . . ?
C14 C15 C16 109.70(19) . . ?
C16 C15 H15 108.8 . . ?
O8 C16 C15 106.33(18) . . ?
O8 C16 H16A 110.5 . . ?
O8 C16 H16B 110.5 . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
O8 C17 C22 120.3(2) . . ?
C18 C17 O8 118.6(2) . . ?
C18 C17 C22 121.1(2) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C23 125.7(2) . . ?
C21 C22 C17 117.7(2) . . ?
C21 C22 C23 116.5(2) . . ?
N2 C23 C22 125.3(2) . . ?
N2 C23 H23 117.3 . . ?
C22 C23 H23 117.3 . . ?
C25 C24 N2 124.0(2) . . ?
C25 C24 C29 120.0(2) . . ?
C29 C24 N2 115.8(2) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.3(2) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 118.0(2) . . ?
C25 C26 C31 120.7(2) . . ?
C27 C26 C31 121.2(2) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(2) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
O4 C29 C24 119.1(2) . . ?
O4 C29 C28 122.3(2) . . ?
C28 C29 C24 118.6(2) . . ?
C4 C30 H30A 109.5 . . ?
C4 C30 H30B 109.5 . . ?
C4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C32 C33 122.3(2) . . ?
O5 C32 C37 119.3(2) . . ?
C33 C32 C37 118.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.7(2) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C61 120.9(2) . . ?
C36 C35 C34 118.6(2) . . ?
C36 C35 C61 120.6(2) . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(2) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 N4 114.5(2) . . ?
C36 C37 N4 124.6(2) . . ?
C36 C37 C32 120.8(2) . . ?
N4 C38 H38 117.1 . . ?
N4 C38 C39 125.9(2) . . ?
C39 C38 H38 117.1 . . ?
C40 C39 C38 115.1(2) . . ?
C40 C39 C44 117.7(2) . . ?
C44 C39 C38 127.2(2) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(2) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.1(2) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.1(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(2) . . ?
C44 C43 H43 120.0 . . ?
O10 C44 C39 118.6(2) . . ?
O10 C44 C43 121.2(2) . . ?
C43 C44 C39 120.2(2) . . ?
O10 C45 H45A 110.3 . . ?
O10 C45 H45B 110.3 . . ?
O10 C45 C46 107.22(18) . . ?
H45A C45 H45B 108.5 . . ?
C46 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
O6 C46 C45 111.91(19) . . ?
O6 C46 H46 108.8 . . ?
O6 C46 C47 109.17(18) . . ?
C45 C46 H46 108.8 . . ?
C47 C46 C45 109.23(19) . . ?
C47 C46 H46 108.8 . . ?
O9 C47 C46 106.20(18) . . ?
O9 C47 H47A 110.5 . . ?
O9 C47 H47B 110.5 . . ?
C46 C47 H47A 110.5 . . ?
C46 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
O9 C48 C53 120.4(2) . . ?
C49 C48 O9 118.0(2) . . ?
C49 C48 C53 121.6(2) . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.7(2) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 119.9(2) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(2) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.4(2) . . ?
C53 C52 H52 119.3 . . ?
C48 C53 C52 117.5(2) . . ?
C48 C53 C54 125.6(2) . . ?
C52 C53 C54 117.0(2) . . ?
N3 C54 C53 125.0(2) . . ?
N3 C54 H54 117.5 . . ?
C53 C54 H54 117.5 . . ?
C56 C55 N3 123.8(2) . . ?
C56 C55 C60 120.0(2) . . ?
C60 C55 N3 116.0(2) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(2) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C58 118.8(2) . . ?
C56 C57 C62 120.6(2) . . ?
C58 C57 C62 120.6(2) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.3(2) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(2) . . ?
C60 C59 H59 119.8 . . ?
O3 C60 C55 119.4(2) . . ?
O3 C60 C59 122.0(2) . . ?
C59 C60 C55 118.6(2) . . ?
C35 C61 H61A 109.5 . . ?
C35 C61 H61B 109.5 . . ?
C35 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O11 C63 H63A 109.5 . . ?
O11 C63 H63B 109.5 . . ?
O11 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O12 C64 H64A 109.5 . . ?
O12 C64 H64B 109.5 . . ?
O12 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
F1 B1 F3 109.2(3) . . ?
F2 B1 F1 110.2(3) . . ?
F2 B1 F3 108.4(3) . . ?
F4 B1 F1 109.7(3) . . ?
F4 B1 F2 110.3(3) . . ?
F4 B1 F3 109.1(3) . . ?
F6 B2 F8 112.9(4) . . ?
F6 B2 F5 106.1(4) . . ?
F6 B2 F7 99.5(5) . . ?
F6 B2 F5B 107.4(4) . . ?
F8 B2 F5 128.6(4) . . ?
F8 B2 F7 107.3(5) . . ?
F8 B2 F5B 96.1(4) . . ?
F5 B2 F7 97.6(6) . . ?
F7B B2 F6 119.4(6) . . ?
F7B B2 F8 105.0(5) . . ?
F7B B2 F5B 113.7(7) . . ?
C65 O13 H13A 109.5 . . ?
O13 C65 H65A 109.5 . . ?
O13 C65 H65B 109.5 . . ?
O13 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 O14 H14 109.5 . . ?
O14 C66 H66A 109.5 . . ?
O14 C66 H66B 109.5 . . ?
O14 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 O15 H15A 109.5 . . ?
O15 C67 H67A 109.5 . . ?
O15 C67 H67B 109.5 . . ?
O15 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 O16 H16 109.5 . . ?
O16 C68 H68A 109.5 . . ?
O16 C68 H68B 109.5 . . ?
O16 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
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 O1 1.9728(16) . ?
Co1 O2 2.0537(15) . ?
Co1 O3 2.2077(16) . ?
Co1 O7 2.1941(16) . ?
Co1 O11 2.1259(18) . ?
Co1 N1 2.045(2) . ?
Co2 O1 1.9750(16) . ?
Co2 O3 2.2438(16) . ?
Co2 O4 2.0965(15) . ?
Co2 O5 2.0048(16) . ?
Co2 O8 2.3208(16) . ?
Co2 N2 2.102(2) . ?
Co3 O2 2.0331(16) . ?
Co3 O3 2.0862(15) . ?
Co3 O4 2.1814(16) . ?
Co3 O6 1.9977(16) . ?
Co3 O9 2.3123(16) . ?
Co3 N3 2.1010(19) . ?
Co4 O4 2.2503(16) . ?
Co4 O5 2.0407(15) . ?
Co4 O6 1.9639(16) . ?
Co4 O10 2.2031(16) . ?
Co4 O12 2.1514(18) . ?
Co4 N4 2.050(2) . ?
O1 C15 1.408(3) . ?
O2 C1 1.353(3) . ?
O3 C60 1.353(3) . ?
O4 C29 1.354(3) . ?
O5 C32 1.350(3) . ?
O6 C46 1.409(3) . ?
O7 C9 1.389(3) . ?
O7 C14 1.459(3) . ?
O8 C16 1.451(3) . ?
O8 C17 1.394(3) . ?
O9 C47 1.466(3) . ?
O9 C48 1.396(3) . ?
O10 C44 1.387(3) . ?
O10 C45 1.450(3) . ?
O11 H11 0.892(9) . ?
O11 C63 1.435(3) . ?
O12 H12 0.878(9) . ?
O12 C64 1.441(3) . ?
N1 C6 1.424(3) . ?
N1 C7 1.289(3) . ?
N2 C23 1.282(3) . ?
N2 C24 1.430(3) . ?
N3 C54 1.290(3) . ?
N3 C55 1.423(3) . ?
N4 C37 1.423(3) . ?
N4 C38 1.293(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.412(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(4) . ?
C4 C5 1.389(3) . ?
C4 C30 1.517(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.461(3) . ?
C8 C9 1.403(3) . ?
C8 C13 1.404(3) . ?
C9 C10 1.395(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11A 0.9500 . ?
C11 C12 1.384(4) . ?
C12 H12A 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.527(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.386(3) . ?
C17 C22 1.407(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(3) . ?
C22 C23 1.465(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 C29 1.414(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(3) . ?
C26 C27 1.397(4) . ?
C26 C31 1.514(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.393(3) . ?
C32 C37 1.411(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(4) . ?
C35 C36 1.394(3) . ?
C35 C61 1.515(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.400(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.456(3) . ?
C39 C40 1.407(3) . ?
C39 C44 1.408(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.530(3) . ?
C46 H46 1.0000 . ?
C46 C47 1.519(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.388(3) . ?
C48 C53 1.405(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.395(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.405(3) . ?
C53 C54 1.461(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.398(3) . ?
C55 C60 1.415(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(3) . ?
C57 C58 1.398(3) . ?
C57 C62 1.509(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.401(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
F1 B1 1.384(4) . ?
F2 B1 1.382(4) . ?
F3 B1 1.388(4) . ?
F4 B1 1.373(4) . ?
F6 B2 1.352(4) . ?
F8 B2 1.360(5) . ?
B2 F5 1.401(7) . ?
B2 F7 1.497(11) . ?
B2 F5B 1.447(7) . ?
B2 F7B 1.322(10) . ?
O13 H13A 0.8400 . ?
O13 C65 1.424(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O14 H14 0.8400 . ?
O14 C66 1.425(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O15 H15A 0.8400 . ?
O15 C67 1.429(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O16 H16 0.8400 . ?
O16 C68 1.432(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
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 O1 C15 C14 46.3(2) . . . . ?
Co1 O1 C15 C16 167.74(14) . . . . ?
Co1 O2 C1 C2 157.89(18) . . . . ?
Co1 O2 C1 C6 -22.1(2) . . . . ?
Co1 O3 C60 C55 78.7(2) . . . . ?
Co1 O3 C60 C59 -100.8(2) . . . . ?
Co1 O7 C9 C8 -24.0(3) . . . . ?
Co1 O7 C9 C10 157.38(17) . . . . ?
Co1 O7 C14 C15 25.5(2) . . . . ?
Co1 N1 C6 C1 17.3(2) . . . . ?
Co1 N1 C6 C5 -160.3(2) . . . . ?
Co1 N1 C7 C8 4.5(4) . . . . ?
Co2 O1 C15 C14 -77.9(2) . . . . ?
Co2 O1 C15 C16 43.5(2) . . . . ?
Co2 O3 C60 C55 -158.10(16) . . . . ?
Co2 O3 C60 C59 22.5(3) . . . . ?
Co2 O4 C29 C24 23.4(2) . . . . ?
Co2 O4 C29 C28 -156.73(18) . . . . ?
Co2 O5 C32 C33 90.9(2) . . . . ?
Co2 O5 C32 C37 -89.3(2) . . . . ?
Co2 O8 C16 C15 37.01(19) . . . . ?
Co2 O8 C17 C18 -148.24(17) . . . . ?
Co2 O8 C17 C22 32.4(3) . . . . ?
Co2 N2 C23 C22 -14.8(4) . . . . ?
Co2 N2 C24 C25 160.7(2) . . . . ?
Co2 N2 C24 C29 -13.5(2) . . . . ?
Co3 O2 C1 C2 -90.8(2) . . . . ?
Co3 O2 C1 C6 89.2(2) . . . . ?
Co3 O3 C60 C55 -23.2(2) . . . . ?
Co3 O3 C60 C59 157.34(17) . . . . ?
Co3 O4 C29 C24 159.35(16) . . . . ?
Co3 O4 C29 C28 -20.8(3) . . . . ?
Co3 O6 C46 C45 78.5(2) . . . . ?
Co3 O6 C46 C47 -42.5(2) . . . . ?
Co3 O9 C47 C46 -38.76(18) . . . . ?
Co3 O9 C48 C49 145.52(17) . . . . ?
Co3 O9 C48 C53 -36.1(3) . . . . ?
Co3 N3 C54 C53 12.7(4) . . . . ?
Co3 N3 C55 C56 -162.04(19) . . . . ?
Co3 N3 C55 C60 12.8(2) . . . . ?
Co4 O4 C29 C24 -76.7(2) . . . . ?
Co4 O4 C29 C28 103.2(2) . . . . ?
Co4 O5 C32 C33 -156.58(18) . . . . ?
Co4 O5 C32 C37 23.3(2) . . . . ?
Co4 O6 C46 C45 -45.8(2) . . . . ?
Co4 O6 C46 C47 -166.86(14) . . . . ?
Co4 O10 C44 C39 24.8(3) . . . . ?
Co4 O10 C44 C43 -155.63(18) . . . . ?
Co4 O10 C45 C46 -24.6(2) . . . . ?
Co4 N4 C37 C32 -18.4(2) . . . . ?
Co4 N4 C37 C36 158.2(2) . . . . ?
Co4 N4 C38 C39 -3.7(4) . . . . ?
O1 C15 C16 O8 -52.3(2) . . . . ?
O2 C1 C2 C3 178.6(2) . . . . ?
O2 C1 C6 N1 3.5(3) . . . . ?
O2 C1 C6 C5 -178.8(2) . . . . ?
O5 C32 C33 C34 179.4(2) . . . . ?
O5 C32 C37 N4 -3.3(3) . . . . ?
O5 C32 C37 C36 179.9(2) . . . . ?
O6 C46 C47 O9 52.9(2) . . . . ?
O7 C9 C10 C11 179.1(2) . . . . ?
O7 C14 C15 O1 -46.8(2) . . . . ?
O7 C14 C15 C16 -167.96(17) . . . . ?
O8 C17 C18 C19 179.3(2) . . . . ?
O8 C17 C22 C21 -179.2(2) . . . . ?
O8 C17 C22 C23 2.8(4) . . . . ?
O9 C48 C49 C50 -179.5(2) . . . . ?
O9 C48 C53 C52 -179.1(2) . . . . ?
O9 C48 C53 C54 0.5(4) . . . . ?
O10 C45 C46 O6 46.0(2) . . . . ?
O10 C45 C46 C47 166.97(17) . . . . ?
N1 C7 C8 C9 8.5(4) . . . . ?
N1 C7 C8 C13 -171.0(2) . . . . ?
N2 C24 C25 C26 -174.5(2) . . . . ?
N2 C24 C29 O4 -6.8(3) . . . . ?
N2 C24 C29 C28 173.3(2) . . . . ?
N3 C55 C56 C57 174.6(2) . . . . ?
N3 C55 C60 O3 7.1(3) . . . . ?
N3 C55 C60 C59 -173.39(19) . . . . ?
N4 C38 C39 C40 169.7(2) . . . . ?
N4 C38 C39 C44 -9.7(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C1 C6 N1 -176.5(2) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C2 C3 C4 C30 -177.6(2) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C4 C5 C6 N1 177.8(2) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C6 N1 C7 C8 -179.7(2) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C7 N1 C6 C1 -159.3(2) . . . . ?
C7 N1 C6 C5 23.1(4) . . . . ?
C7 C8 C9 O7 2.6(4) . . . . ?
C7 C8 C9 C10 -178.8(2) . . . . ?
C7 C8 C13 C12 178.7(2) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 O7 C14 C15 -178.83(18) . . . . ?
C9 C8 C13 C12 -0.9(4) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C11 C12 C13 C8 -0.1(4) . . . . ?
C13 C8 C9 O7 -178.0(2) . . . . ?
C13 C8 C9 C10 0.6(4) . . . . ?
C14 O7 C9 C8 -174.8(2) . . . . ?
C14 O7 C9 C10 6.6(3) . . . . ?
C14 C15 C16 O8 70.2(2) . . . . ?
C16 O8 C17 C18 83.6(2) . . . . ?
C16 O8 C17 C22 -95.7(2) . . . . ?
C17 O8 C16 C15 172.68(18) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C17 C22 C23 N2 -15.3(4) . . . . ?
C18 C17 C22 C21 1.5(3) . . . . ?
C18 C17 C22 C23 -176.6(2) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C20 C21 C22 C17 -0.2(4) . . . . ?
C20 C21 C22 C23 178.1(2) . . . . ?
C21 C22 C23 N2 166.6(2) . . . . ?
C22 C17 C18 C19 -1.4(4) . . . . ?
C23 N2 C24 C25 -27.3(3) . . . . ?
C23 N2 C24 C29 158.5(2) . . . . ?
C24 N2 C23 C22 175.1(2) . . . . ?
C24 C25 C26 C27 1.6(4) . . . . ?
C24 C25 C26 C31 179.8(3) . . . . ?
C25 C24 C29 O4 178.7(2) . . . . ?
C25 C24 C29 C28 -1.2(3) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C28 C29 O4 -178.2(2) . . . . ?
C27 C28 C29 C24 1.7(3) . . . . ?
C29 C24 C25 C26 -0.5(4) . . . . ?
C30 C4 C5 C6 177.4(2) . . . . ?
C31 C26 C27 C28 -179.3(3) . . . . ?
C32 C33 C34 C35 1.3(4) . . . . ?
C33 C32 C37 N4 176.6(2) . . . . ?
C33 C32 C37 C36 -0.2(3) . . . . ?
C33 C34 C35 C36 -1.6(4) . . . . ?
C33 C34 C35 C61 178.4(2) . . . . ?
C34 C35 C36 C37 0.9(4) . . . . ?
C35 C36 C37 N4 -176.5(2) . . . . ?
C35 C36 C37 C32 0.0(4) . . . . ?
C37 N4 C38 C39 -179.6(2) . . . . ?
C37 C32 C33 C34 -0.4(3) . . . . ?
C38 N4 C37 C32 158.3(2) . . . . ?
C38 N4 C37 C36 -25.0(3) . . . . ?
C38 C39 C40 C41 -178.5(2) . . . . ?
C38 C39 C44 O10 -2.2(4) . . . . ?
C38 C39 C44 C43 178.2(2) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C40 C39 C44 O10 178.4(2) . . . . ?
C40 C39 C44 C43 -1.2(4) . . . . ?
C40 C41 C42 C43 -1.0(4) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
C42 C43 C44 O10 -179.2(2) . . . . ?
C42 C43 C44 C39 0.3(4) . . . . ?
C44 O10 C45 C46 -179.80(18) . . . . ?
C44 C39 C40 C41 1.0(4) . . . . ?
C45 O10 C44 C39 174.9(2) . . . . ?
C45 O10 C44 C43 -5.5(3) . . . . ?
C45 C46 C47 O9 -69.7(2) . . . . ?
C47 O9 C48 C49 -88.2(2) . . . . ?
C47 O9 C48 C53 90.2(2) . . . . ?
C48 O9 C47 C46 -172.62(18) . . . . ?
C48 C49 C50 C51 -1.9(4) . . . . ?
C48 C53 C54 N3 15.1(4) . . . . ?
C49 C48 C53 C52 -0.8(3) . . . . ?
C49 C48 C53 C54 178.8(2) . . . . ?
C49 C50 C51 C52 0.3(4) . . . . ?
C50 C51 C52 C53 1.1(4) . . . . ?
C51 C52 C53 C48 -0.8(4) . . . . ?
C51 C52 C53 C54 179.5(2) . . . . ?
C52 C53 C54 N3 -165.2(2) . . . . ?
C53 C48 C49 C50 2.2(4) . . . . ?
C54 N3 C55 C56 24.5(3) . . . . ?
C54 N3 C55 C60 -160.7(2) . . . . ?
C55 N3 C54 C53 -175.5(2) . . . . ?
C55 C56 C57 C58 -1.7(4) . . . . ?
C55 C56 C57 C62 -178.8(3) . . . . ?
C56 C55 C60 O3 -177.8(2) . . . . ?
C56 C55 C60 C59 1.7(3) . . . . ?
C56 C57 C58 C59 1.8(4) . . . . ?
C57 C58 C59 C60 -0.2(4) . . . . ?
C58 C59 C60 O3 177.9(2) . . . . ?
C58 C59 C60 C55 -1.6(3) . . . . ?
C60 C55 C56 C57 -0.1(4) . . . . ?
C61 C35 C36 C37 -179.1(2) . . . . ?
C62 C57 C58 C59 178.9(3) . . . . ?
