#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558649.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_1558649
loop_
_publ_author_name
'Chakarawet, Khetpakorn'
'Harris, T. David'
'Long, Jeffrey R.'
_publ_section_title
;
 Semiquinone radical-bridged M2 (M = Fe, Co, Ni) complexes with strong
 magnetic exchange giving rise to slow magnetic relaxation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03078C
_journal_year                    2020
_chemical_formula_moiety         'C30 H64 Co2 N8 O2, 2(B C24 F20), 2(C4 H8 O)'
_chemical_formula_sum            'C86 H80 B2 Co2 F40 N8 O4'
_chemical_formula_weight         2189.06
_chemical_name_systematic        '[(CoMe6tren)2(C6H4O2)][B(C6F5)4]2'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                82.488(3)
_cell_angle_beta                 89.864(3)
_cell_angle_gamma                77.525(3)
_cell_formula_units_Z            1
_cell_length_a                   12.009(3)
_cell_length_b                   12.574(3)
_cell_length_c                   16.141(4)
_cell_measurement_reflns_used    1923
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.030
_cell_measurement_theta_min      2.180
_cell_volume                     2358.5(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         31.877
_diffrn_reflns_theta_min         1.716
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0767 after correction.
The Ratio of minimum to maximum transmission is 0.9337.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/Et2O'
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         15029
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0492
_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)+(0.0603P)²+1.0027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12050
_reflns_number_total             15029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03078c2.cif
_cod_data_source_block           kjc199s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2358.6(10)
_cod_database_code               1558649
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O1T, C1T, C2T, C3T, C5T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H1TC)=Sof(H1TD)=Sof(H3TC)=Sof(H3TD)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=1-FVAR(1)
 Sof(H1TA)=Sof(H1TB)=Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C1T(H1TC,H1TD), C1T(H1TA,H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB),
 C3T(H3TC,H3TD), C4T(H4TA,H4TB), C5T(H5TA,H5TB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.89590(2) 0.64869(2) 0.25239(2) 0.01323(6) Uani 1 1 d . . . . .
O1 O 0.94478(13) 0.52307(11) 0.33159(8) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.85273(13) 0.77660(12) 0.14188(9) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.71642(13) 0.65615(12) 0.24245(9) 0.0176(3) Uani 1 1 d . . . . .
N3 N 1.00781(13) 0.57160(13) 0.16114(9) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.94252(14) 0.78338(13) 0.30436(10) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.97082(16) 0.51237(15) 0.41357(11) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.88704(16) 0.52050(16) 0.47364(12) 0.0228(4) Uani 1 1 d . . . . .
H2 H 0.8091 0.5337 0.4565 0.027 Uiso 1 1 calc R . . . .
C3 C 1.08459(17) 0.49038(16) 0.44177(12) 0.0228(4) Uani 1 1 d . . . . .
H3 H 1.1437 0.4827 0.4023 0.027 Uiso 1 1 calc R . . . .
C4 C 0.72653(16) 0.81113(15) 0.13437(12) 0.0221(4) Uani 1 1 d . . . . .
H4A H 0.7035 0.8438 0.0761 0.026 Uiso 1 1 calc R . . . .
H4B H 0.6990 0.8676 0.1714 0.026 Uiso 1 1 calc R . . . .
C5 C 0.67352(16) 0.71278(16) 0.15849(12) 0.0222(4) Uani 1 1 d . . . . .
H5A H 0.5895 0.7374 0.1588 0.027 Uiso 1 1 calc R . . . .
H5B H 0.6925 0.6610 0.1167 0.027 Uiso 1 1 calc R . . . .
C6 C 0.69554(17) 0.54299(16) 0.25440(13) 0.0243(4) Uani 1 1 d . . . . .
H6A H 0.7314 0.5030 0.2096 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.6132 0.5466 0.2529 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.7282 0.5047 0.3086 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.65606(16) 0.71595(17) 0.30826(12) 0.0247(4) Uani 1 1 d . . . . .
H7A H 0.6880 0.6801 0.3633 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.5747 0.7153 0.3052 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.6655 0.7921 0.2999 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.90020(17) 0.72901(17) 0.06680(11) 0.0235(4) Uani 1 1 d . . . . .
H8A H 0.9084 0.7887 0.0223 0.028 Uiso 1 1 calc R . . . .
H8B H 0.8475 0.6875 0.0456 0.028 Uiso 1 1 calc R . . . .
C9 C 1.01546(17) 0.65300(17) 0.08829(12) 0.0231(4) Uani 1 1 d . . . . .
H9A H 1.0425 0.6147 0.0398 0.028 Uiso 1 1 calc R . . . .
H9B H 1.0714 0.6966 0.1007 0.028 Uiso 1 1 calc R . . . .
C10 C 1.12354(16) 0.52140(16) 0.19700(13) 0.0240(4) Uani 1 1 d . . . . .
H10A H 1.1571 0.5782 0.2169 0.036 Uiso 1 1 calc GR . . . .
H10B H 1.1716 0.4880 0.1540 0.036 Uiso 1 1 calc GR . . . .
H10C H 1.1185 0.4648 0.2439 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.95824(18) 0.48171(16) 0.13745(13) 0.0252(4) Uani 1 1 d . . . . .
H11A H 0.9510 0.4307 0.1875 0.038 Uiso 1 1 calc GR . . . .
H11B H 1.0081 0.4424 0.0980 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.8827 0.5124 0.1111 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.90627(16) 0.86809(15) 0.15702(12) 0.0217(4) Uani 1 1 d . . . . .
H12A H 0.8681 0.9361 0.1210 0.026 Uiso 1 1 calc R . . . .
H12B H 0.9876 0.8508 0.1422 0.026 Uiso 1 1 calc R . . . .
C13 C 0.89690(17) 0.88656(15) 0.24814(13) 0.0240(4) Uani 1 1 d . . . . .
H13A H 0.9399 0.9427 0.2584 0.029 Uiso 1 1 calc R . . . .
H13B H 0.8159 0.9146 0.2606 0.029 Uiso 1 1 calc R . . . .
C14 C 0.9011(2) 0.79696(19) 0.38990(13) 0.0322(5) Uani 1 1 d . . . . .
H14A H 0.8176 0.8121 0.3890 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.9272 0.8584 0.4093 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.9313 0.7294 0.4278 0.048 Uiso 1 1 calc GR . . . .
C15 C 1.06876(17) 0.76200(16) 0.30932(13) 0.0246(4) Uani 1 1 d . . . . .
H15A H 1.0982 0.6932 0.3461 0.037 Uiso 1 1 calc GR . . . .
H15B H 1.0924 0.8226 0.3318 0.037 Uiso 1 1 calc GR . . . .
H15C H 1.0992 0.7561 0.2533 0.037 Uiso 1 1 calc GR . . . .
F12B F 0.29854(9) 0.29423(9) 0.32053(7) 0.0206(2) Uani 1 1 d . . . . .
F13B F 0.30438(11) 0.25325(11) 0.48698(7) 0.0312(3) Uani 1 1 d . . . . .
F14B F 0.49237(12) 0.12357(11) 0.56996(7) 0.0331(3) Uani 1 1 d . . . . .
F15B F 0.67497(11) 0.03562(11) 0.48124(8) 0.0313(3) Uani 1 1 d . . . . .
F16B F 0.67263(9) 0.07652(9) 0.31653(7) 0.0216(2) Uani 1 1 d . . . . .
F22B F 0.66848(9) 0.29801(9) 0.23072(7) 0.0200(2) Uani 1 1 d . . . . .
F23B F 0.85642(9) 0.27780(10) 0.14145(8) 0.0266(3) Uani 1 1 d . . . . .
F24B F 0.88730(9) 0.14504(10) 0.01801(7) 0.0258(2) Uani 1 1 d . . . . .
F25B F 0.72203(10) 0.03820(10) -0.01452(7) 0.0240(2) Uani 1 1 d . . . . .
F26B F 0.53091(9) 0.06278(9) 0.06858(7) 0.0196(2) Uani 1 1 d . . . . .
F32B F 0.51661(9) -0.02212(8) 0.23875(7) 0.0191(2) Uani 1 1 d . . . . .
F33B F 0.37395(11) -0.15561(9) 0.22932(9) 0.0299(3) Uani 1 1 d . . . . .
F34B F 0.15365(11) -0.07289(10) 0.17573(8) 0.0288(3) Uani 1 1 d . . . . .
F35B F 0.07856(9) 0.14764(10) 0.13611(7) 0.0262(2) Uani 1 1 d . . . . .
F36B F 0.21685(9) 0.28271(9) 0.14506(7) 0.0208(2) Uani 1 1 d . . . . .
F42B F 0.39581(9) 0.29234(9) 0.03524(7) 0.0201(2) Uani 1 1 d . . . . .
F43B F 0.34353(11) 0.49923(10) -0.03985(7) 0.0293(3) Uani 1 1 d . . . . .
F44B F 0.34910(13) 0.66843(10) 0.04901(9) 0.0365(3) Uani 1 1 d . . . . .
F45B F 0.40237(11) 0.62526(9) 0.21476(8) 0.0278(3) Uani 1 1 d . . . . .
F46B F 0.45744(9) 0.42202(8) 0.29082(7) 0.0191(2) Uani 1 1 d . . . . .
C11B C 0.48598(14) 0.19129(13) 0.30907(10) 0.0137(3) Uani 1 1 d . . . . .
C12B C 0.39484(15) 0.23124(14) 0.35796(11) 0.0166(3) Uani 1 1 d . . . . .
C13B C 0.39554(16) 0.21057(16) 0.44405(11) 0.0211(3) Uani 1 1 d . . . . .
C14B C 0.49053(18) 0.14502(16) 0.48651(11) 0.0225(4) Uani 1 1 d . . . . .
C15B C 0.58269(16) 0.10151(15) 0.44135(11) 0.0209(3) Uani 1 1 d . . . . .
C16B C 0.57889(15) 0.12487(14) 0.35485(11) 0.0170(3) Uani 1 1 d . . . . .
C21B C 0.58974(14) 0.18003(13) 0.15672(10) 0.0130(3) Uani 1 1 d . . . . .
C22B C 0.67859(14) 0.23159(13) 0.17079(11) 0.0150(3) Uani 1 1 d . . . . .
C23B C 0.77724(14) 0.22172(14) 0.12605(11) 0.0174(3) Uani 1 1 d . . . . .
C24B C 0.79278(14) 0.15557(14) 0.06355(11) 0.0174(3) Uani 1 1 d . . . . .
C25B C 0.70824(15) 0.10218(14) 0.04673(11) 0.0168(3) Uani 1 1 d . . . . .
C26B C 0.60921(14) 0.11579(13) 0.09219(10) 0.0137(3) Uani 1 1 d . . . . .
C31B C 0.37622(14) 0.13771(13) 0.19112(10) 0.0131(3) Uani 1 1 d . . . . .
C32B C 0.40800(14) 0.02448(13) 0.21284(11) 0.0149(3) Uani 1 1 d . . . . .
C33B C 0.33642(16) -0.04672(14) 0.20897(12) 0.0188(3) Uani 1 1 d . . . . .
C34B C 0.22450(16) -0.00539(15) 0.18260(11) 0.0198(3) Uani 1 1 d . . . . .
C35B C 0.18762(14) 0.10605(15) 0.16157(11) 0.0180(3) Uani 1 1 d . . . . .
C36B C 0.26284(14) 0.17445(14) 0.16641(10) 0.0151(3) Uani 1 1 d . . . . .
C41B C 0.42690(13) 0.34429(13) 0.16807(10) 0.0131(3) Uani 1 1 d . . . . .
C42B C 0.39863(14) 0.37220(14) 0.08305(11) 0.0158(3) Uani 1 1 d . . . . .
C43B C 0.37204(16) 0.47850(15) 0.04232(11) 0.0207(3) Uani 1 1 d . . . . .
C44B C 0.37490(16) 0.56440(15) 0.08656(13) 0.0227(4) Uani 1 1 d . . . . .
C45B C 0.40255(15) 0.54218(14) 0.17062(12) 0.0192(3) Uani 1 1 d . . . . .
C46B C 0.42873(14) 0.43425(13) 0.20893(10) 0.0147(3) Uani 1 1 d . . . . .
B1 B 0.46942(15) 0.21287(14) 0.20640(11) 0.0126(3) Uani 1 1 d . . . . .
O1T O 1.0325(2) 0.04980(19) 0.3644(2) 0.0749(8) Uani 1 1 d . U . . .
C1T C 1.1155(2) 0.1126(2) 0.38049(17) 0.0427(6) Uani 1 1 d . U . . .
H1TC H 1.1848 0.0923 0.3476 0.051 Uiso 0.45(2) 1 calc R . P A 2
H1TD H 1.1374 0.1012 0.4406 0.051 Uiso 0.45(2) 1 calc R . P A 2
H1TA H 1.1848 0.0923 0.3476 0.051 Uiso 0.55(2) 1 calc R . P A 1
H1TB H 1.1374 0.1012 0.4406 0.051 Uiso 0.55(2) 1 calc R . P A 1
C2T C 1.0542(3) 0.2289(2) 0.3531(2) 0.0542(7) Uani 1 1 d . U . . .
H2TA H 1.0583 0.2483 0.2919 0.065 Uiso 1 1 calc R . . . .
H2TB H 1.0866 0.2808 0.3817 0.065 Uiso 1 1 calc R . . . .
C3T C 0.9331(3) 0.2301(3) 0.3785(2) 0.0538(7) Uani 1 1 d . U . . .
H3TA H 0.8791 0.2631 0.3312 0.065 Uiso 0.55(2) 1 calc R . P A 1
H3TB H 0.9132 0.2728 0.4259 0.065 Uiso 0.55(2) 1 calc R . P A 1
H3TC H 0.9237 0.2315 0.4394 0.065 Uiso 0.45(2) 1 calc R . P A 2
H3TD H 0.8780 0.2924 0.3473 0.065 Uiso 0.45(2) 1 calc R . P A 2
C4T C 0.9292(6) 0.1096(7) 0.4043(10) 0.061(3) Uani 0.55(2) 1 d . . P A 1
H4TA H 0.9341 0.0905 0.4659 0.073 Uiso 0.55(2) 1 calc R . P A 1
H4TB H 0.8587 0.0929 0.3828 0.073 Uiso 0.55(2) 1 calc R . P A 1
C5T C 0.9237(7) 0.1271(8) 0.3543(11) 0.055(3) Uani 0.45(2) 1 d . U P A 2
H5TA H 0.8972 0.1380 0.2952 0.066 Uiso 0.45(2) 1 calc R . P A 2
H5TB H 0.8666 0.0971 0.3890 0.066 Uiso 0.45(2) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0017 0.0007
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Co Co 0.3514 1.0223
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0185 0.0109
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
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 N1 169.34(6) . . ?
O1 Co1 N2 101.85(6) . . ?
O1 Co1 N3 90.00(6) . . ?
O1 Co1 N4 106.23(6) . . ?
N2 Co1 N1 80.95(6) . . ?
N2 Co1 N3 119.11(6) . . ?
N2 Co1 N4 115.45(6) . . ?
N3 Co1 N1 79.74(6) . . ?
N4 Co1 N1 81.37(6) . . ?
N4 Co1 N3 117.71(6) . . ?
C1 O1 Co1 131.33(12) . . ?
C4 N1 Co1 107.75(11) . . ?
C8 N1 Co1 108.67(11) . . ?
C8 N1 C4 110.87(15) . . ?
C12 N1 Co1 106.90(11) . . ?
C12 N1 C4 112.10(14) . . ?
C12 N1 C8 110.37(14) . . ?
C5 N2 Co1 108.87(11) . . ?
C5 N2 C6 110.03(15) . . ?
C6 N2 Co1 109.55(11) . . ?
C7 N2 Co1 110.11(11) . . ?
C7 N2 C5 110.23(15) . . ?
C7 N2 C6 108.04(15) . . ?
C9 N3 Co1 109.93(11) . . ?
C9 N3 C10 109.67(15) . . ?
C9 N3 C11 111.36(15) . . ?
C10 N3 Co1 111.86(12) . . ?
C11 N3 Co1 106.71(11) . . ?
C11 N3 C10 107.26(15) . . ?
C13 N4 Co1 108.67(11) . . ?
C13 N4 C14 108.71(16) . . ?
C13 N4 C15 110.07(15) . . ?
C14 N4 Co1 114.56(12) . . ?
C15 N4 Co1 107.72(11) . . ?
C15 N4 C14 107.06(16) . . ?
O1 C1 C2 121.92(17) . . ?
O1 C1 C3 120.62(17) . . ?
C2 C1 C3 117.45(16) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.20(17) 2_766 . ?
C3 C2 H2 119.4 2_766 . ?
C1 C3 H3 119.3 . . ?
C2 C3 C1 121.34(17) 2_766 . ?
C2 C3 H3 119.3 2_766 . ?
N1 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
N1 C4 C5 109.91(15) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N2 C5 C4 110.39(15) . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
N1 C8 C9 109.95(15) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
N3 C9 C8 110.55(15) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 C13 110.56(15) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N4 C13 C12 111.11(15) . . ?
N4 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12B C11B B1 119.12(14) . . ?
C16B C11B C12B 113.70(15) . . ?
C16B C11B B1 126.72(15) . . ?
F12B C12B C11B 119.26(15) . . ?
F12B C12B C13B 116.49(15) . . ?
C13B C12B C11B 124.25(17) . . ?
F13B C13B C12B 120.71(17) . . ?
F13B C13B C14B 119.62(17) . . ?
C14B C13B C12B 119.67(17) . . ?
F14B C14B C13B 120.44(18) . . ?
F14B C14B C15B 120.84(18) . . ?
C15B C14B C13B 118.71(17) . . ?
F15B C15B C14B 119.70(17) . . ?
F15B C15B C16B 120.44(17) . . ?
C14B C15B C16B 119.85(17) . . ?
F16B C16B C11B 121.06(15) . . ?
F16B C16B C15B 115.13(15) . . ?
C15B C16B C11B 123.80(17) . . ?
C22B C21B B1 119.01(14) . . ?
C26B C21B C22B 113.69(15) . . ?
C26B C21B B1 126.71(14) . . ?
F22B C22B C21B 119.16(14) . . ?
F22B C22B C23B 116.25(15) . . ?
C23B C22B C21B 124.57(16) . . ?
F23B C23B C22B 120.70(16) . . ?
F23B C23B C24B 120.02(15) . . ?
C22B C23B C24B 119.26(16) . . ?
F24B C24B C23B 120.87(16) . . ?
F24B C24B C25B 120.15(16) . . ?
C23B C24B C25B 118.96(15) . . ?
F25B C25B C24B 119.49(15) . . ?
F25B C25B C26B 120.46(15) . . ?
C24B C25B C26B 120.05(16) . . ?
F26B C26B C21B 121.57(14) . . ?
F26B C26B C25B 114.97(14) . . ?
C25B C26B C21B 123.46(15) . . ?
C32B C31B B1 118.64(14) . . ?
C36B C31B C32B 113.53(15) . . ?
C36B C31B B1 127.48(14) . . ?
F32B C32B C31B 119.53(14) . . ?
F32B C32B C33B 115.87(15) . . ?
C33B C32B C31B 124.59(16) . . ?
F33B C33B C32B 121.22(16) . . ?
F33B C33B C34B 119.52(16) . . ?
C32B C33B C34B 119.26(16) . . ?
F34B C34B C33B 120.66(17) . . ?
F34B C34B C35B 120.51(17) . . ?
C35B C34B C33B 118.81(16) . . ?
F35B C35B C34B 119.50(15) . . ?
F35B C35B C36B 120.65(16) . . ?
C34B C35B C36B 119.84(16) . . ?
F36B C36B C31B 121.36(14) . . ?
F36B C36B C35B 114.70(15) . . ?
C31B C36B C35B 123.94(16) . . ?
C42B C41B B1 118.98(14) . . ?
C46B C41B C42B 113.47(15) . . ?
C46B C41B B1 127.06(14) . . ?
F42B C42B C41B 119.75(14) . . ?
F42B C42B C43B 115.83(15) . . ?
C43B C42B C41B 124.42(16) . . ?
F43B C43B C42B 121.05(17) . . ?
F43B C43B C44B 119.67(16) . . ?
C44B C43B C42B 119.28(17) . . ?
F44B C44B C43B 120.76(17) . . ?
F44B C44B C45B 120.16(17) . . ?
C45B C44B C43B 119.07(16) . . ?
F45B C45B C44B 119.58(16) . . ?
F45B C45B C46B 120.72(16) . . ?
C44B C45B C46B 119.70(16) . . ?
F46B C46B C41B 121.35(14) . . ?
F46B C46B C45B 114.60(14) . . ?
C45B C46B C41B 124.05(16) . . ?
C11B B1 C21B 113.55(13) . . ?
C11B B1 C31B 101.66(12) . . ?
C11B B1 C41B 113.66(13) . . ?
C21B B1 C31B 114.05(13) . . ?
C21B B1 C41B 100.62(12) . . ?
C31B B1 C41B 113.89(13) . . ?
C1T O1T C4T 101.6(3) . . ?
C1T O1T C5T 106.0(4) . . ?
O1T C1T H1TC 111.1 . . ?
O1T C1T H1TD 111.1 . . ?
O1T C1T H1TA 111.1 . . ?
O1T C1T H1TB 111.1 . . ?
O1T C1T C2T 103.3(2) . . ?
H1TC C1T H1TD 109.1 . . ?
H1TA C1T H1TB 109.1 . . ?
C2T C1T H1TC 111.1 . . ?
C2T C1T H1TD 111.1 . . ?
C2T C1T H1TA 111.1 . . ?
C2T C1T H1TB 111.1 . . ?
C1T C2T H2TA 111.1 . . ?
C1T C2T H2TB 111.1 . . ?
C1T C2T C3T 103.5(2) . . ?
H2TA C2T H2TB 109.0 . . ?
C3T C2T H2TA 111.1 . . ?
C3T C2T H2TB 111.1 . . ?
C2T C3T H3TA 110.7 . . ?
C2T C3T H3TB 110.7 . . ?
C2T C3T H3TC 112.1 . . ?
C2T C3T H3TD 112.1 . . ?
C2T C3T C4T 105.3(3) . . ?
H3TA C3T H3TB 108.8 . . ?
H3TC C3T H3TD 109.7 . . ?
C4T C3T H3TA 110.7 . . ?
C4T C3T H3TB 110.7 . . ?
C5T C3T C2T 98.6(5) . . ?
C5T C3T H3TC 112.1 . . ?
C5T C3T H3TD 112.1 . . ?
O1T C4T C3T 102.7(6) . . ?
O1T C4T H4TA 111.2 . . ?
O1T C4T H4TB 111.2 . . ?
C3T C4T H4TA 111.2 . . ?
C3T C4T H4TB 111.2 . . ?
H4TA C4T H4TB 109.1 . . ?
O1T C5T H5TA 109.5 . . ?
O1T C5T H5TB 109.5 . . ?
C3T C5T O1T 110.6(6) . . ?
C3T C5T H5TA 109.5 . . ?
C3T C5T H5TB 109.5 . . ?
H5TA C5T H5TB 108.1 . . ?
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 1.8839(14) . ?
Co1 N1 2.2207(15) . ?
Co1 N2 2.1426(16) . ?
Co1 N3 2.1717(15) . ?
Co1 N4 2.1607(16) . ?
O1 C1 1.343(2) . ?
N1 C4 1.484(2) . ?
N1 C8 1.480(2) . ?
N1 C12 1.480(2) . ?
N2 C5 1.484(2) . ?
N2 C6 1.486(2) . ?
N2 C7 1.480(2) . ?
N3 C9 1.471(2) . ?
N3 C10 1.481(2) . ?
N3 C11 1.477(2) . ?
N4 C13 1.481(3) . ?
N4 C14 1.485(3) . ?
N4 C15 1.482(3) . ?
C1 C2 1.393(3) . ?
C1 C3 1.399(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) 2_766 ?
C3 C2 1.390(3) 2_766 ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F12B C12B 1.346(2) . ?
F13B C13B 1.344(2) . ?
F14B C14B 1.338(2) . ?
F15B C15B 1.340(2) . ?
F16B C16B 1.349(2) . ?
F22B C22B 1.3471(19) . ?
F23B C23B 1.342(2) . ?
F24B C24B 1.3427(19) . ?
F25B C25B 1.342(2) . ?
F26B C26B 1.3465(18) . ?
F32B C32B 1.3520(19) . ?
F33B C33B 1.343(2) . ?
F34B C34B 1.3392(19) . ?
F35B C35B 1.345(2) . ?
F36B C36B 1.3529(19) . ?
F42B C42B 1.3499(19) . ?
F43B C43B 1.348(2) . ?
F44B C44B 1.339(2) . ?
F45B C45B 1.339(2) . ?
F46B C46B 1.3476(19) . ?
C11B C12B 1.391(2) . ?
C11B C16B 1.389(2) . ?
C11B B1 1.649(2) . ?
C12B C13B 1.380(2) . ?
C13B C14B 1.378(3) . ?
C14B C15B 1.376(3) . ?
C15B C16B 1.387(2) . ?
C21B C22B 1.396(2) . ?
C21B C26B 1.389(2) . ?
C21B B1 1.651(2) . ?
C22B C23B 1.377(2) . ?
C23B C24B 1.377(3) . ?
C24B C25B 1.378(2) . ?
C25B C26B 1.387(2) . ?
C31B C32B 1.390(2) . ?
C31B C36B 1.382(2) . ?
C31B B1 1.651(2) . ?
C32B C33B 1.375(2) . ?
C33B C34B 1.379(3) . ?
C34B C35B 1.372(3) . ?
C35B C36B 1.384(2) . ?
C41B C42B 1.395(2) . ?
C41B C46B 1.386(2) . ?
C41B B1 1.656(2) . ?
C42B C43B 1.381(2) . ?
C43B C44B 1.377(3) . ?
C44B C45B 1.376(3) . ?
C45B C46B 1.386(2) . ?
O1T C1T 1.442(4) . ?
O1T C4T 1.495(8) . ?
O1T C5T 1.445(9) . ?
C1T H1TC 0.9900 . ?
C1T H1TD 0.9900 . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.497(4) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.508(4) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T H3TC 0.9900 . ?
C3T H3TD 0.9900 . ?
C3T C4T 1.528(9) . ?
C3T C5T 1.428(9) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306602
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 229.2 55.6 ?
