#------------------------------------------------------------------------------
#$Date: 2023-05-30 01:53:47 +0300 (Tue, 30 May 2023) $
#$Revision: 284053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713189.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_7713189
loop_
_publ_author_name
'Xia, Cheng-Cai'
'Zhang, Xinyu'
'Zhang, Chengcheng'
'Li, Gang'
'Wei, Haiyan'
'Wang, Xin-Yi'
_publ_section_title
;
 Syntheses and magnetic properties of a bis-bidentate nitronyl nitroxide
 radical based on triazolopyrimidine and its metal complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01277H
_journal_year                    2023
_chemical_formula_moiety         '2(C26 H38 Co N12 O6), 4(Cl O4), 4(C H4 O)'
_chemical_formula_sum            'C56 H92 Cl4 Co2 N24 O32'
_chemical_formula_weight         1873.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-06
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_audit_update_record
;
2023-04-26 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.946(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.7524(10)
_cell_length_b                   18.2753(10)
_cell_length_c                   12.4972(6)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.50
_cell_volume                     4096.9(4)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38308
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.075
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9400
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0434
_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)+(0.0599P)²+3.8609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7736
_reflns_number_total             9400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01277h2.cif
_cod_data_source_block           1_CCDC6
_cod_database_code               7713189
_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   0.987
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
O8 \\sim O01K: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C14 \\sim C13: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(O01K) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(O01K)=Sof(H01K)=Sof(C13)=Sof(H13a)=Sof(H13b)=Sof(H13c)=1-FVAR(1)
 Sof(O8)=Sof(H8)=Sof(C14)=Sof(H14a)=Sof(H14b)=Sof(H14c)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C26(H26), C11(H11), C24(H24), C25(H25)
4.b Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C2(H2a,H2b,H2c), C5(H5a,H5b,H5c), C1(H1a,H1b,H1c),
 C01F(H01d,H01e,H01f), C19(H19a,H19b,H19c), C15(H15a,H15b,H15c), C18(H18a,H18b,
 H18c), C4(H4a,H4b,H4c), C01L(H01a,H01b,H01c), C01O(H01g,H01h,H01i), C13(H13a,
 H13b,H13c), C14(H14a,H14b,H14c)
4.c Idealised tetrahedral OH refined as rotating group:
 O11(H11a), O3(H3), O01K(H01K), O12(H12a), O8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.000000 0.500000 0.500000 0.02297(10) Uani 1 2 d S . P . .
Co2 Co 0.500000 0.500000 0.500000 0.02375(10) Uani 1 2 d S . P . .
Cl03 Cl 0.12629(3) 0.67164(3) 0.77924(5) 0.03688(14) Uani 1 1 d . . . . .
Cl04 Cl 0.62692(3) 0.86253(4) 0.43600(5) 0.04051(15) Uani 1 1 d . . . . .
O10 O 0.60838(9) 0.47796(9) 0.58574(12) 0.0295(3) Uani 1 1 d . . . . .
O1 O 0.06363(9) 0.41144(9) 0.50171(12) 0.0293(3) Uani 1 1 d . . . . .
O11 O 0.52461(10) 0.61073(9) 0.49676(13) 0.0347(4) Uani 1 1 d . . . . .
H11A H 0.540259 0.628812 0.446031 0.052 Uiso 1 1 calc R U . . .
O3 O 0.09131(10) 0.57016(10) 0.50344(14) 0.0358(4) Uani 1 1 d . . . . .
H3 H 0.112257 0.581263 0.570488 0.054 Uiso 1 1 calc R U . . .
N1 N 0.10544(10) 0.40533(10) 0.43668(14) 0.0248(4) Uani 1 1 d . . . . .
N5 N -0.02214(10) 0.49898(10) 0.32488(14) 0.0254(4) Uani 1 1 d . . . . .
N11 N 0.48075(10) 0.50542(10) 0.66092(14) 0.0263(4) Uani 1 1 d . . . . .
N12 N 0.62627(10) 0.43654(10) 0.67391(14) 0.0259(4) Uani 1 1 d . . . . .
N4 N -0.05569(10) 0.52051(10) 0.14429(13) 0.0245(4) Uani 1 1 d . . . . .
O2 O 0.15623(10) 0.42870(12) 0.19866(13) 0.0427(4) Uani 1 1 d . . . . .
O9 O 0.61337(11) 0.36974(11) 0.92216(14) 0.0447(5) Uani 1 1 d . . . . .
N9 N 0.44522(10) 0.52425(10) 0.81170(14) 0.0256(4) Uani 1 1 d . . . . .
N7 N 0.63087(11) 0.38809(11) 0.83591(15) 0.0308(4) Uani 1 1 d . . . . .
N3 N 0.01057(10) 0.48535(11) 0.16402(14) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.14806(10) 0.41067(11) 0.29164(14) 0.0289(4) Uani 1 1 d . . . . .
N8 N 0.50884(11) 0.48488(10) 0.84875(15) 0.0276(4) Uani 1 1 d . . . . .
N6 N -0.14052(11) 0.55831(12) 0.24239(15) 0.0328(4) Uani 1 1 d . . . . .
N10 N 0.36678(11) 0.57298(12) 0.64178(15) 0.0326(4) Uani 1 1 d . . . . .
O00N O 0.55279(12) 0.84043(13) 0.3758(2) 0.0604(6) Uani 1 1 d . . . . .
C7 C 0.09256(11) 0.43213(12) 0.33320(16) 0.0244(4) Uani 1 1 d . . . . .
C8 C 0.02731(12) 0.47356(12) 0.27316(16) 0.0234(4) Uani 1 1 d . . . . .
C9 C -0.07620(12) 0.52818(12) 0.24039(16) 0.0251(4) Uani 1 1 d . . . . .
C22 C 0.52755(12) 0.47540(12) 0.75561(17) 0.0253(4) Uani 1 1 d . . . . .
C23 C 0.42774(12) 0.53622(12) 0.69850(17) 0.0263(4) Uani 1 1 d . . . . .
C12 C -0.09997(13) 0.54358(13) 0.04332(17) 0.0298(5) Uani 1 1 d . . . . .
H12 H -0.085668 0.538249 -0.023204 0.036 Uiso 1 1 calc R U . . .
O7 O 0.04837(13) 0.68231(15) 0.7279(3) 0.0807(8) Uani 1 1 d . . . . .
C21 C 0.59321(12) 0.43456(12) 0.75471(16) 0.0258(4) Uani 1 1 d . . . . .
C17 C 0.68580(13) 0.37899(13) 0.69006(18) 0.0299(5) Uani 1 1 d . . . . .
O5 O 0.15770(14) 0.64469(19) 0.6968(2) 0.0905(10) Uani 1 1 d . . . . .
C6 C 0.19600(13) 0.35309(14) 0.36551(19) 0.0332(5) Uani 1 1 d . . . . .
C3 C 0.18091(12) 0.37056(13) 0.47810(18) 0.0293(5) Uani 1 1 d . . . . .
C20 C 0.70380(13) 0.36626(14) 0.81745(19) 0.0340(5) Uani 1 1 d . . . . .
C10 C -0.18371(13) 0.58051(14) 0.14406(18) 0.0341(5) Uani 1 1 d . . . . .
H10 H -0.230293 0.601972 0.141675 0.041 Uiso 1 1 calc R U . . .
O6 O 0.16316(17) 0.73630(15) 0.8244(3) 0.0848(9) Uani 1 1 d . . . . .
C26 C 0.40311(14) 0.54993(14) 0.87515(19) 0.0341(5) Uani 1 1 d . . . . .
H26 H 0.416623 0.542939 0.953852 0.041 Uiso 1 1 calc R U . . .
O014 O 0.62595(17) 0.90065(18) 0.5330(2) 0.0861(9) Uani 1 1 d . . . . .
C11 C -0.16565(13) 0.57462(14) 0.04298(18) 0.0336(5) Uani 1 1 d . . . . .
H11 H -0.199047 0.592159 -0.024755 0.040 Uiso 1 1 calc R U . . .
O016 O 0.65362(15) 0.91023(17) 0.3670(3) 0.0837(8) Uani 1 1 d . . . . .
O017 O 0.67336(15) 0.80076(15) 0.4644(3) 0.0946(10) Uani 1 1 d . . . . .
C24 C 0.32424(14) 0.59605(14) 0.7027(2) 0.0361(5) Uani 1 1 d . . . . .
H24 H 0.279521 0.621053 0.665159 0.043 Uiso 1 1 calc R U . . .
C25 C 0.34030(15) 0.58631(15) 0.8186(2) 0.0388(6) Uani 1 1 d . . . . .
H25 H 0.307487 0.605023 0.857256 0.047 Uiso 1 1 calc R U . . .
C16 C 0.64949(16) 0.31336(15) 0.6196(2) 0.0423(6) Uani 1 1 d . . . . .
H16A H 0.685711 0.273383 0.630105 0.063 Uiso 1 1 calc R U . . .
H16B H 0.632984 0.327391 0.540468 0.063 Uiso 1 1 calc R U . . .
H16C H 0.606461 0.297166 0.642865 0.063 Uiso 1 1 calc R U . . .
C2 C 0.17665(16) 0.30489(16) 0.5503(2) 0.0453(7) Uani 1 1 d . . . . .
H2A H 0.137290 0.271739 0.508396 0.068 Uiso 1 1 calc R U . . .
H2B H 0.165337 0.321392 0.618158 0.068 Uiso 1 1 calc R U . . .
H2C H 0.224554 0.279113 0.570907 0.068 Uiso 1 1 calc R U . . .
C5 C 0.27633(15) 0.36196(19) 0.3652(2) 0.0492(7) Uani 1 1 d . . . . .
H5A H 0.294145 0.410808 0.392794 0.074 Uiso 1 1 calc R U . . .
H5B H 0.279496 0.356005 0.288748 0.074 Uiso 1 1 calc R U . . .
H5C H 0.307259 0.324816 0.413717 0.074 Uiso 1 1 calc R U . . .
C1 C 0.23228(14) 0.42913(16) 0.5471(2) 0.0413(6) Uani 1 1 d . . . . .
H1A H 0.282444 0.408837 0.578266 0.062 Uiso 1 1 calc R U . . .
H1B H 0.212970 0.445115 0.608209 0.062 Uiso 1 1 calc R U . . .
H1C H 0.234394 0.471023 0.499185 0.062 Uiso 1 1 calc R U . . .
O4 O 0.13464(19) 0.61773(17) 0.8613(2) 0.0982(11) Uani 1 1 d . . . . .
C01F C 0.53307(16) 0.66303(16) 0.5849(2) 0.0439(6) Uani 1 1 d . . . . .
H01D H 0.550720 0.709523 0.562857 0.066 Uiso 1 1 calc R U . . .
H01E H 0.569353 0.644761 0.652944 0.066 Uiso 1 1 calc R U . . .
H01F H 0.484923 0.670610 0.599200 0.066 Uiso 1 1 calc R U . . .
C19 C 0.72250(18) 0.28851(16) 0.8567(2) 0.0482(7) Uani 1 1 d . . . . .
H19A H 0.680579 0.256415 0.820307 0.072 Uiso 1 1 calc R U . . .
H19B H 0.732003 0.286121 0.937996 0.072 Uiso 1 1 calc R U . . .
H19C H 0.767050 0.272551 0.837247 0.072 Uiso 1 1 calc R U . . .
C15 C 0.75012(14) 0.40721(16) 0.6515(2) 0.0414(6) Uani 1 1 d . . . . .
H15A H 0.767999 0.453545 0.689364 0.062 Uiso 1 1 calc R U . . .
H15B H 0.733336 0.415093 0.570470 0.062 Uiso 1 1 calc R U . . .
H15C H 0.790663 0.371275 0.669849 0.062 Uiso 1 1 calc R U . . .
C18 C 0.76120(16) 0.42016(18) 0.8865(2) 0.0496(7) Uani 1 1 d . . . . .
H18A H 0.810819 0.407181 0.881493 0.074 Uiso 1 1 calc R U . . .
H18B H 0.761091 0.418073 0.964861 0.074 Uiso 1 1 calc R U . . .
H18C H 0.748509 0.469809 0.857632 0.074 Uiso 1 1 calc R U . . .
C4 C 0.1640(2) 0.28046(16) 0.3155(3) 0.0542(8) Uani 1 1 d . . . . .
H4A H 0.193627 0.240453 0.358748 0.081 Uiso 1 1 calc R U . . .
H4B H 0.165252 0.277646 0.237797 0.081 Uiso 1 1 calc R U . . .
H4C H 0.112308 0.276271 0.317690 0.081 Uiso 1 1 calc R U . . .
O01K O 0.5377(3) 0.6888(2) 0.3254(3) 0.0550(13) Uani 0.634(8) 1 d . U P A 2
H01K H 0.543335 0.732420 0.347604 0.082 Uiso 0.634(8) 1 calc R U P A 2
C01L C 0.0810(2) 0.63524(18) 0.4352(3) 0.0600(8) Uani 1 1 d . . . . .
H01A H 0.070994 0.621368 0.356504 0.090 Uiso 1 1 calc R U . . .
H01B H 0.126186 0.665263 0.458115 0.090 Uiso 1 1 calc R U . . .
H01C H 0.038706 0.663290 0.444812 0.090 Uiso 1 1 calc R U . . .
O12 O 0.0030(3) 0.8258(3) 0.6352(4) 0.1510(19) Uani 1 1 d . . . . .
H12A H 0.020410 0.789300 0.675143 0.227 Uiso 1 1 calc R U . . .
C01O C 0.0304(3) 0.8270(3) 0.5410(5) 0.1040(17) Uani 1 1 d . . . . .
H01G H -0.006087 0.804115 0.477193 0.156 Uiso 1 1 calc R U . . .
H01H H 0.077479 0.799847 0.558143 0.156 Uiso 1 1 calc R U . . .
H01I H 0.038819 0.877718 0.522495 0.156 Uiso 1 1 calc R U . . .
O8 O 0.5930(6) 0.6726(4) 0.3607(6) 0.064(2) Uani 0.366(8) 1 d . U P A 1
H8 H 0.622202 0.705773 0.393566 0.096 Uiso 0.366(8) 1 calc R U P A 1
C13 C 0.5788(9) 0.6765(11) 0.2504(18) 0.056(3) Uani 0.634(8) 1 d . U P A 2
H13A H 0.544887 0.672659 0.174366 0.083 Uiso 0.634(8) 1 calc R U P A 2
H13B H 0.607040 0.630829 0.270088 0.083 Uiso 0.634(8) 1 calc R U P A 2
H13C H 0.613403 0.717227 0.254118 0.083 Uiso 0.634(8) 1 calc R U P A 2
C14 C 0.5962(19) 0.666(2) 0.255(3) 0.056(3) Uani 0.366(8) 1 d . U P A 1
H14A H 0.547809 0.679719 0.202833 0.084 Uiso 0.366(8) 1 calc R U P A 1
H14B H 0.608156 0.615712 0.240804 0.084 Uiso 0.366(8) 1 calc R U P A 1
H14C H 0.634794 0.699072 0.243716 0.084 Uiso 0.366(8) 1 calc R U P A 1
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'
Cl Cl 0.1484 0.1585 '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'
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 O1 180.00(8) . 3_566 ?
O1 Co1 O3 89.23(7) 3_566 . ?
O1 Co1 O3 89.23(7) . 3_566 ?
O1 Co1 O3 90.77(7) . . ?
O1 Co1 O3 90.77(7) 3_566 3_566 ?
O1 Co1 N5 93.42(6) . 3_566 ?
O1 Co1 N5 93.42(6) 3_566 . ?
O1 Co1 N5 86.58(6) . . ?
O1 Co1 N5 86.58(6) 3_566 3_566 ?
O3 Co1 O3 180.0 3_566 . ?
N5 Co1 O3 93.43(7) . 3_566 ?
N5 Co1 O3 93.43(7) 3_566 . ?
N5 Co1 O3 86.57(7) 3_566 3_566 ?
N5 Co1 O3 86.57(7) . . ?
N5 Co1 N5 180.0 3_566 . ?
O10 Co2 O10 180.0 . 3_666 ?
O10 Co2 O11 90.55(7) . . ?
O10 Co2 O11 89.45(7) 3_666 . ?
O10 Co2 O11 89.45(7) . 3_666 ?
O10 Co2 O11 90.55(7) 3_666 3_666 ?
O10 Co2 N11 93.96(6) 3_666 . ?
O10 Co2 N11 93.96(6) . 3_666 ?
O10 Co2 N11 86.04(6) 3_666 3_666 ?
O10 Co2 N11 86.04(6) . . ?
O11 Co2 O11 180.0 . 3_666 ?
O11 Co2 N11 85.86(7) 3_666 . ?
O11 Co2 N11 94.14(7) 3_666 3_666 ?
O11 Co2 N11 85.86(7) . 3_666 ?
O11 Co2 N11 94.14(7) . . ?
N11 Co2 N11 180.00(9) 3_666 . ?
O5 Cl03 O7 107.99(18) . . ?
O6 Cl03 O7 112.70(18) . . ?
O6 Cl03 O5 108.99(16) . . ?
O4 Cl03 O7 107.88(19) . . ?
O4 Cl03 O5 107.9(2) . . ?
O4 Cl03 O6 111.21(19) . . ?
O014 Cl04 O00N 109.82(17) . . ?
O014 Cl04 O016 108.4(2) . . ?
O014 Cl04 O017 110.09(19) . . ?
O016 Cl04 O00N 108.35(16) . . ?
O017 Cl04 O00N 109.93(16) . . ?
O017 Cl04 O016 110.2(2) . . ?
N12 O10 Co2 122.13(13) . . ?
N1 O1 Co1 122.17(13) . . ?
Co2 O11 H11A 121.7 . . ?
C01F O11 Co2 127.62(16) . . ?
C01F O11 H11A 109.5 . . ?
Co1 O3 H3 107.8 . . ?
C01L O3 Co1 121.03(18) . . ?
C01L O3 H3 109.5 . . ?
O1 N1 C7 127.35(18) . . ?
O1 N1 C3 120.40(16) . . ?
C7 N1 C3 112.05(17) . . ?
C8 N5 Co1 122.88(14) . . ?
C9 N5 Co1 133.53(15) . . ?
C9 N5 C8 103.03(16) . . ?
C22 N11 Co2 123.51(14) . . ?
C23 N11 Co2 133.78(14) . . ?
C23 N11 C22 102.70(17) . . ?
O10 N12 C21 126.73(18) . . ?
O10 N12 C17 121.32(17) . . ?
C21 N12 C17 111.78(17) . . ?
N3 N4 C9 111.43(16) . . ?
N3 N4 C12 126.52(18) . . ?
C12 N4 C9 121.99(19) . . ?
N8 N9 C23 111.04(17) . . ?
N8 N9 C26 126.11(18) . . ?
C26 N9 C23 122.85(19) . . ?
O9 N7 C21 126.82(19) . . ?
O9 N7 C20 122.35(18) . . ?
C21 N7 C20 110.49(18) . . ?
C8 N3 N4 101.17(16) . . ?
O2 N2 C7 126.42(19) . . ?
O2 N2 C6 122.36(18) . . ?
C7 N2 C6 110.81(17) . . ?
C22 N8 N9 101.66(17) . . ?
C10 N6 C9 114.93(19) . . ?
C24 N10 C23 114.91(19) . . ?
N1 C7 N2 108.87(18) . . ?
N1 C7 C8 125.42(18) . . ?
N2 C7 C8 125.61(18) . . ?
N5 C8 C7 121.55(17) . . ?
N3 C8 N5 116.41(18) . . ?
N3 C8 C7 121.94(18) . . ?
N5 C9 N4 107.93(18) . . ?
N6 C9 N5 129.00(19) . . ?
N6 C9 N4 123.05(18) . . ?
N11 C22 C21 122.36(18) . . ?
N8 C22 N11 116.23(19) . . ?
N8 C22 C21 121.40(19) . . ?
N11 C23 N9 108.37(18) . . ?
N10 C23 N11 129.18(19) . . ?
N10 C23 N9 122.46(19) . . ?
N4 C12 H12 121.9 . . ?
C11 C12 N4 116.20(19) . . ?
C11 C12 H12 121.9 . . ?
N12 C21 N7 109.24(18) . . ?
N12 C21 C22 125.41(19) . . ?
N7 C21 C22 125.36(19) . . ?
N12 C17 C20 100.04(17) . . ?
N12 C17 C16 106.46(18) . . ?
N12 C17 C15 110.38(19) . . ?
C16 C17 C20 113.8(2) . . ?
C15 C17 C20 115.1(2) . . ?
C15 C17 C16 110.3(2) . . ?
N2 C6 C3 100.26(17) . . ?
N2 C6 C5 109.8(2) . . ?
N2 C6 C4 105.3(2) . . ?
C5 C6 C3 115.2(2) . . ?
C4 C6 C3 113.6(2) . . ?
C4 C6 C5 111.6(2) . . ?
N1 C3 C6 100.25(16) . . ?
N1 C3 C2 109.41(19) . . ?
N1 C3 C1 105.93(19) . . ?
C2 C3 C6 115.6(2) . . ?
C2 C3 C1 110.6(2) . . ?
C1 C3 C6 113.9(2) . . ?
N7 C20 C17 100.51(17) . . ?
N7 C20 C19 109.6(2) . . ?
N7 C20 C18 105.3(2) . . ?
C19 C20 C17 115.9(2) . . ?
C19 C20 C18 111.4(2) . . ?
C18 C20 C17 113.1(2) . . ?
N6 C10 H10 117.7 . . ?
N6 C10 C11 124.7(2) . . ?
C11 C10 H10 117.7 . . ?
N9 C26 H26 122.3 . . ?
N9 C26 C25 115.5(2) . . ?
C25 C26 H26 122.3 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N10 C24 H24 117.6 . . ?
N10 C24 C25 124.8(2) . . ?
C25 C24 H24 117.6 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O11 C01F H01D 109.5 . . ?
O11 C01F H01E 109.5 . . ?
O11 C01F H01F 109.5 . . ?
H01D C01F H01E 109.5 . . ?
H01D C01F H01F 109.5 . . ?
H01E C01F H01F 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C15 H15A 109.5 . . ?
C17 C15 H15B 109.5 . . ?
C17 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 O01K H01K 109.5 . . ?
O3 C01L H01A 109.5 . . ?
O3 C01L H01B 109.5 . . ?
O3 C01L H01C 109.5 . . ?
H01A C01L H01B 109.5 . . ?
H01A C01L H01C 109.5 . . ?
H01B C01L H01C 109.5 . . ?
C01O O12 H12A 109.5 . . ?
O12 C01O H01G 109.5 . . ?
O12 C01O H01H 109.5 . . ?
O12 C01O H01I 109.5 . . ?
H01G C01O H01H 109.5 . . ?
H01G C01O H01I 109.5 . . ?
H01H C01O H01I 109.5 . . ?
C14 O8 H8 109.5 . . ?
O01K C13 H13A 109.5 . . ?
O01K C13 H13B 109.5 . . ?
O01K C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 2.0072(15) . ?
Co1 O1 2.0072(15) 3_566 ?
Co1 O3 2.1295(17) 3_566 ?
Co1 O3 2.1295(17) . ?
Co1 N5 2.1053(16) 3_566 ?
Co1 N5 2.1054(16) . ?
Co2 O10 2.0425(15) . ?
Co2 O10 2.0426(15) 3_666 ?
Co2 O11 2.0787(17) . ?
Co2 O11 2.0787(17) 3_666 ?
Co2 N11 2.1465(17) 3_666 ?
Co2 N11 2.1465(17) . ?
Cl03 O7 1.428(2) . ?
Cl03 O5 1.416(2) . ?
Cl03 O6 1.402(2) . ?
Cl03 O4 1.398(3) . ?
Cl04 O00N 1.432(2) . ?
Cl04 O014 1.403(3) . ?
Cl04 O016 1.416(3) . ?
Cl04 O017 1.407(2) . ?
O10 N12 1.298(2) . ?
O1 N1 1.288(2) . ?
O11 H11A 0.8400 . ?
O11 C01F 1.432(3) . ?
O3 H3 0.8400 . ?
O3 C01L 1.443(4) . ?
N1 C7 1.337(3) . ?
N1 C3 1.499(3) . ?
N5 C8 1.357(3) . ?
N5 C9 1.343(3) . ?
N11 C22 1.366(3) . ?
N11 C23 1.341(3) . ?
N12 C21 1.330(3) . ?
N12 C17 1.504(3) . ?
N4 N3 1.356(3) . ?
N4 C9 1.371(3) . ?
N4 C12 1.360(3) . ?
O2 N2 1.259(2) . ?
O9 N7 1.260(2) . ?
N9 N8 1.354(3) . ?
N9 C23 1.373(3) . ?
N9 C26 1.356(3) . ?
N7 C21 1.354(3) . ?
N7 C20 1.506(3) . ?
N3 C8 1.325(3) . ?
N2 C7 1.350(3) . ?
N2 C6 1.511(3) . ?
N8 C22 1.321(3) . ?
N6 C9 1.333(3) . ?
N6 C10 1.323(3) . ?
N10 C23 1.337(3) . ?
N10 C24 1.322(3) . ?
C7 C8 1.449(3) . ?
C22 C21 1.443(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.355(3) . ?
C17 C20 1.546(3) . ?
C17 C16 1.526(3) . ?
C17 C15 1.514(3) . ?
C6 C3 1.547(3) . ?
C6 C5 1.516(3) . ?
C6 C4 1.515(4) . ?
C3 C2 1.517(3) . ?
C3 C1 1.528(4) . ?
C20 C19 1.511(3) . ?
C20 C18 1.527(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.358(3) . ?
C11 H11 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.403(3) . ?
C25 H25 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C01F H01D 0.9800 . ?
C01F H01E 0.9800 . ?
C01F H01F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O01K H01K 0.8400 . ?
O01K C13 1.40(2) . ?
C01L H01A 0.9800 . ?
C01L H01B 0.9800 . ?
C01L H01C 0.9800 . ?
O12 H12A 0.8400 . ?
O12 C01O 1.415(6) . ?
C01O H01G 0.9800 . ?
C01O H01H 0.9800 . ?
C01O H01I 0.9800 . ?
O8 H8 0.8400 . ?
O8 C14 1.35(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 N1 C7 -32.4(3) . . . . ?
Co1 O1 N1 C3 141.89(16) . . . . ?
Co1 N5 C8 N3 -170.99(15) . . . . ?
Co1 N5 C8 C7 12.5(3) . . . . ?
Co1 N5 C9 N4 169.78(15) . . . . ?
Co1 N5 C9 N6 -11.9(4) . . . . ?
Co2 O10 N12 C21 -39.1(3) . . . . ?
Co2 O10 N12 C17 135.74(17) . . . . ?
Co2 N11 C22 N8 178.47(15) . . . . ?
Co2 N11 C22 C21 -2.5(3) . . . . ?
Co2 N11 C23 N9 -177.91(15) . . . . ?
Co2 N11 C23 N10 2.2(4) . . . . ?
O10 N12 C21 N7 -175.9(2) . . . . ?
O10 N12 C21 C22 4.2(4) . . . . ?
O10 N12 C17 C20 161.25(19) . . . . ?
O10 N12 C17 C16 -80.1(2) . . . . ?
O10 N12 C17 C15 39.6(3) . . . . ?
O1 N1 C7 N2 -177.0(2) . . . . ?
O1 N1 C7 C8 -0.5(4) . . . . ?
O1 N1 C3 C6 162.14(19) . . . . ?
O1 N1 C3 C2 40.1(3) . . . . ?
O1 N1 C3 C1 -79.1(2) . . . . ?
N1 C7 C8 N5 10.6(3) . . . . ?
N1 C7 C8 N3 -165.7(2) . . . . ?
N11 C22 C21 N12 18.0(4) . . . . ?
N11 C22 C21 N7 -161.9(2) . . . . ?
N12 C17 C20 N7 26.2(2) . . . . ?
N12 C17 C20 C19 144.2(2) . . . . ?
N12 C17 C20 C18 -85.6(2) . . . . ?
N4 N3 C8 N5 -0.8(3) . . . . ?
N4 N3 C8 C7 175.8(2) . . . . ?
N4 C12 C11 C10 -0.4(4) . . . . ?
O2 N2 C7 N1 -176.2(2) . . . . ?
O2 N2 C7 C8 7.3(4) . . . . ?
O2 N2 C6 C3 162.7(2) . . . . ?
O2 N2 C6 C5 41.0(3) . . . . ?
O2 N2 C6 C4 -79.2(3) . . . . ?
O9 N7 C21 N12 -176.0(2) . . . . ?
O9 N7 C21 C22 3.9(4) . . . . ?
O9 N7 C20 C17 162.1(2) . . . . ?
O9 N7 C20 C19 39.6(3) . . . . ?
O9 N7 C20 C18 -80.3(3) . . . . ?
N9 N8 C22 N11 -0.2(3) . . . . ?
N9 N8 C22 C21 -179.3(2) . . . . ?
N9 C26 C25 C24 -1.3(4) . . . . ?
N3 N4 C9 N5 1.2(3) . . . . ?
N3 N4 C9 N6 -177.2(2) . . . . ?
N3 N4 C12 C11 177.0(2) . . . . ?
N2 C7 C8 N5 -173.4(2) . . . . ?
N2 C7 C8 N3 10.2(3) . . . . ?
N2 C6 C3 N1 25.9(2) . . . . ?
N2 C6 C3 C2 143.4(2) . . . . ?
N2 C6 C3 C1 -86.8(2) . . . . ?
N8 N9 C23 N11 -0.9(3) . . . . ?
N8 N9 C23 N10 179.1(2) . . . . ?
N8 N9 C26 C25 -178.1(2) . . . . ?
N8 C22 C21 N12 -163.0(2) . . . . ?
N8 C22 C21 N7 17.1(4) . . . . ?
N6 C10 C11 C12 0.7(4) . . . . ?
N10 C24 C25 C26 -1.0(4) . . . . ?
C7 N1 C3 C6 -22.7(2) . . . . ?
C7 N1 C3 C2 -144.7(2) . . . . ?
C7 N1 C3 C1 96.0(2) . . . . ?
C7 N2 C6 C3 -24.2(2) . . . . ?
C7 N2 C6 C5 -145.8(2) . . . . ?
C7 N2 C6 C4 93.9(2) . . . . ?
C8 N5 C9 N4 -1.5(2) . . . . ?
C8 N5 C9 N6 176.8(2) . . . . ?
C9 N5 C8 N3 1.5(3) . . . . ?
C9 N5 C8 C7 -175.1(2) . . . . ?
C9 N4 N3 C8 -0.3(2) . . . . ?
C9 N4 C12 C11 0.0(3) . . . . ?
C9 N6 C10 C11 -0.5(4) . . . . ?
C22 N11 C23 N9 0.7(2) . . . . ?
C22 N11 C23 N10 -179.2(2) . . . . ?
C23 N11 C22 N8 -0.3(3) . . . . ?
C23 N11 C22 C21 178.8(2) . . . . ?
C23 N9 N8 C22 0.6(2) . . . . ?
C23 N9 C26 C25 2.4(4) . . . . ?
C23 N10 C24 C25 2.0(4) . . . . ?
C12 N4 N3 C8 -177.6(2) . . . . ?
C12 N4 C9 N5 178.6(2) . . . . ?
C12 N4 C9 N6 0.2(3) . . . . ?
C21 N12 C17 C20 -23.2(2) . . . . ?
C21 N12 C17 C16 95.4(2) . . . . ?
C21 N12 C17 C15 -144.9(2) . . . . ?
C21 N7 C20 C17 -24.2(2) . . . . ?
C21 N7 C20 C19 -146.7(2) . . . . ?
C21 N7 C20 C18 93.5(2) . . . . ?
C17 N12 C21 N7 8.9(3) . . . . ?
C17 N12 C21 C22 -171.0(2) . . . . ?
C6 N2 C7 N1 11.0(3) . . . . ?
C6 N2 C7 C8 -165.5(2) . . . . ?
C3 N1 C7 N2 8.3(3) . . . . ?
C3 N1 C7 C8 -175.2(2) . . . . ?
C20 N7 C21 N12 10.6(3) . . . . ?
C20 N7 C21 C22 -169.5(2) . . . . ?
C10 N6 C9 N5 -178.0(2) . . . . ?
C10 N6 C9 N4 0.0(3) . . . . ?
C26 N9 N8 C22 -178.9(2) . . . . ?
C26 N9 C23 N11 178.7(2) . . . . ?
C26 N9 C23 N10 -1.4(4) . . . . ?
C24 N10 C23 N11 179.1(2) . . . . ?
C24 N10 C23 N9 -0.8(3) . . . . ?
C16 C17 C20 N7 -86.9(2) . . . . ?
C16 C17 C20 C19 31.1(3) . . . . ?
C16 C17 C20 C18 161.3(2) . . . . ?
C5 C6 C3 N1 143.6(2) . . . . ?
C5 C6 C3 C2 -98.9(3) . . . . ?
C5 C6 C3 C1 30.9(3) . . . . ?
C15 C17 C20 N7 144.5(2) . . . . ?
C15 C17 C20 C19 -97.6(3) . . . . ?
C15 C17 C20 C18 32.7(3) . . . . ?
C4 C6 C3 N1 -86.0(2) . . . . ?
C4 C6 C3 C2 31.5(3) . . . . ?
C4 C6 C3 C1 161.3(2) . . . . ?
